smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCN(CC)CC#CC#Cc1ccc(C)cc1 103242474 ISBJWBOFMNNEKZ-UHFFFAOYSA-N 253.389 3.472 30 1 CGEF C=CCc1c(C)nc2cc(-c3ccccc3)nn2c1O 101328580 XRPMJDDEQLQVSP-UHFFFAOYSA-N 265.316 3.139 30 1 CGEF COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccccc1F)N2 28888954 SYBYBLPDUCHNOQ-AUWJEWJLSA-N 299.301 3.492 30 1 CGEF CCOC(=O)C(C(=O)c1ccccc1)=C1SCCS1 29239190 OINJXEPYZFJAAH-UHFFFAOYSA-N 294.397 3.124 30 1 CGEF C=C1CC[C@H](OC(C)=O)[C@@]2(CO)CC[C@@H](C(=C)C)C[C@@H]12 2356599693 JBGVFWYCWFYYEQ-LTIDMASMSA-N 278.392 3.239 30 1 CGEF CC[C@]12CCC(=O)C=C1c1ccc3[nH]ncc3c1C2 34799668 KUCGCBYXZWCFQC-MRXNPFEDSA-N 252.317 3.262 30 1 CGEF COC1=CC(O)=C2C(=O)C=C(c3ccccc3)O[C@H]2C1(C)C 40939530 MPPABGGJOHVNIT-QGZVFWFLSA-N 298.338 3.378 30 1 CGEF C=CCN1C(=O)c2n[nH]c(C(C)C)c2[C@@H]1c1ccccc1 199728831 DPIHDNVNYRRYBR-INIZCTEOSA-N 281.359 3.264 30 3 CGEF O=C(NO)c1ccc(CNc2cccc3c2CCCC3)cc1 1772602078 BQFCAUXJEVFHIB-UHFFFAOYSA-N 296.370 3.297 30 1 CGEF CC[C@@H](CCCC(=O)Nc1ccccc1)CCC(=O)NO 1857656220 SAZYUSNRLANPTC-ZDUSSCGKSA-N 292.379 3.107 30 1 CGEF O=C1C(=O)c2ccccc2C(O)=C1[C@@H]1C[C@H]2CC[C@@H]1C2 100858388 IIBXOQAJHIRRHH-OPQQBVKSSA-N 268.312 3.157 30 1 CGEF Cc1nc(C#Cc2ccc(OC(C)(C)C)nc2)cs1 115641790 UIPKVDJETODHKV-UHFFFAOYSA-N 272.373 3.424 30 1 CGEF C[C@]12CCC[C@]3(C)CC[C@H](C=CC(=O)O)C[C@@]13O2 2356754073 CZFYTAOSDOKUHD-ATGSNQNLSA-N 250.338 3.145 30 1 CGEF CCCCCCCCCCCC[C@@H]1C[C@@H](O)[C@@H](N)CN1 2356846401 ONRHHOHTCBDFNZ-IXDOHACOSA-N 284.488 3.348 30 1 CGEF O/N=C/C1=NCCCN1Cc1ccc(Cl)cc1Cl 73292842 BTGQVTBIXAMVNG-FRKPEAEDSA-N 286.162 3.058 30 1 CGEF CCC1=C2c3ccc4n[nH]nc4c3C[C@@]2(CC)CCC1=O 34003570 ZZRJPSUBAGGGKW-QGZVFWFLSA-N 281.359 3.437 30 1 CGEF O/N=C/c1cc[n+](Cc2csc3ccccc23)cc1 45302339 WRYJKCYXFGLRMI-UHFFFAOYSA-O 269.349 3.045 30 1 CGEF N#C[C@@H]1CSC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587537611 ITHRUSMZQVUCEE-SJKOYZFVSA-N 299.395 3.156 30 1 CGEF COc1ccc([C@H]2CC[C@](Cl)(OC)C[C@@H]2C=O)cc1 5824252 KPMOARVPBQKECG-YUELXQCFSA-N 282.767 3.359 30 1 CGEF COc1ccc2c(c1)OCC(=Cc1ccc(O)cc1)C2=O 2356574755 LZEBZDHKLPFOHO-UHFFFAOYSA-N 282.295 3.060 30 1 CGEF C=C(c1cc2ccccc2[nH]1)[C@H]1CCN(C)C/C1=C/CO 86026185 NBQBLPKOVYSSJR-MVMZHWFQSA-N 282.387 3.052 30 1 CGEF CCCCCCCCCC[C@H](O)[C@@H]1O[C@]12C=CC(=O)O2 95561840 OVCKEBNEXYHPRC-CWRNSKLLSA-N 282.380 3.086 30 1 CGEF C=CCCCCC/C=C\CC#CC#CC(=O)CCO 14454555 OGVBAGLQINKGDM-HJWRWDBZSA-N 258.361 3.028 30 1 CGEF C=C(C)[C@H](O)COc1ccc2c(OC)c3ccoc3nc2c1 15222416 LLQDFWJDFRTFGW-OAHLLOKOSA-N 299.326 3.305 30 1 CGEF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CCC2=O 1857623169 RZACPWSZIQKVDY-MCRSOVSTSA-N 298.382 3.042 30 1 CGEF CCCC#CC#C[C@H](O)[C@@H]1O[C@H]1CCCCCCC 2356529532 JPZZJVIGQOKIEP-ULQDDVLXSA-N 262.393 3.282 30 1 CGEF CC[C@@H]1OC(=O)CCCCC=C[C@H]2[C@H]3O[C@H]3C[C@@H]2[C@H]2C[C@H]12 2356820110 FIICQHIPIFWHRY-CKANSFCTSA-N 290.403 3.478 30 1 CGEF O=C1C=C2OC=C(Cc3ccccc3)c3cccc(c32)C1=O 72108209 CQCFDQZPRMILRT-UHFFFAOYSA-N 288.302 3.407 30 1 CGEF Cc1ccc([C@@H](C#N)c2ccc(F)cc2)nc1C#N 95872989 XXVIZEBGVUMEEY-ZDUSSCGKSA-N 251.264 3.056 30 1 CGEF N#C/C(N=Nc1ccccc1O)=N/Nc1ccccc1O 254136719 AOBOENGQFGWLIJ-BHXCPLFDSA-N 281.275 3.131 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(=N)[nH]oc2c1 587908008 YVQNRWAGWLWVKH-UHFFFAOYSA-N 298.729 3.302 30 1 CGEF N#Cc1ccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2c1 587244529 OMFAUIRSSOOUQI-HJWRWDBZSA-N 288.310 3.086 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(C)nn(CC#N)c1C 587902631 JCALIICQULBCDQ-UHFFFAOYSA-N 299.761 3.085 30 1 CGEF C[C@@H](C#N)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587507072 RGVULOLHOZWERL-GTNSWQLSSA-N 269.344 3.449 30 1 CGEF C=C(C)[C@@H]1CC[C@@](C)(O)[C@@H](OC(=O)c2ccccc2)C1 2356348897 KGTUUJMNKKRNKR-HLLBOEOZSA-N 274.360 3.339 30 1 CGEF C#CC=C[C@@H]1[C@H](O)CCC[C@@]12CCC[C@H](CC=CC=C)N2 2356375600 DVQQCRBMIZRHPP-MANSERQUSA-N 285.431 3.350 30 1 CGEF C=C(C)[C@@H]1CC=C(CCC=C(C)C(=O)O)[C@@H](O)C1 2356501091 NPVKVOUUKIDUTL-KGLIPLIRSA-N 250.338 3.071 30 1 CGEF CCCCCCC=C[C@@H]1CC2=C(O1)[C@H](O)CCC2=O 2356584382 CPAQHEJNJNOQTQ-IUODEOHRSA-N 264.365 3.280 30 1 CGEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@@H]12 2356606619 WSJSOWIYCBJVAH-JJTUDDRGSA-N 280.408 3.318 30 1 CGEF C=CC[C@@H]1C[C@H](C)C[C@H](C)[C@H]1c1c(O)ccn(O)c1=O 2356696741 ODZUXMMBQCCYKG-GFQSEFKGSA-N 277.364 3.133 30 1 CGEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](C)CC(C)=CCC[C@@]1(C)O[C@H]21 2356782320 DQCPFZHKSSIEHG-VPOMQUIYSA-N 262.349 3.008 30 1 CGEF C#Cc1cccc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1 586880669 PVTBXJZDHGESBJ-UHFFFAOYSA-N 280.258 3.049 30 1 CGEF CC[C@H](S)[C@@H](C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587454036 VZRSJFMWIOAQEB-CFKRNDIRSA-N 292.400 3.156 30 1 CGEF C=C[C@@H](CO)[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1 13370236 RYMNVEAAYOFGCI-IYOUNJFTSA-N 296.414 3.272 30 1 CGEF O=C1/C(=C/c2ccccc2)CCS(=O)(=O)c2ccccc21 1763490 UUQMMJMDAHVZLU-WYMLVPIESA-N 298.363 3.130 30 1 CGEF CCCCCCC=C[C@@H]1CC2=C(CC[C@H](O)C2=O)O1 2356418959 BUOPNNJIMAZXHO-OCCSQVGLSA-N 264.365 3.280 30 1 CGEF COc1ccc(C(=O)[C@H]2O[C@@H]2c2ccc(C)cc2)cc1 45349585 ZWEVSAWMQRODSL-IAGOWNOFSA-N 268.312 3.326 30 1 CGEF C[C@]12CC[C@@H]3[C@@H]4CCC=CC4=CC(=O)[C@@H]3[C@H]1CCC2=O 253634980 AMNWQOATBFQMRP-QVXTZCDOSA-N 270.372 3.473 30 1 CGEF Cc1c(C#N)ccc([C@@](O)(C2CC2)C(F)(F)F)c1C 653861094 UYXVVSWJILONOU-ZDUSSCGKSA-N 269.266 3.335 30 1 CGEF COc1ccc(Cl)cc1C#CCc1cc(C)no1 587900936 XHESBSLATRLGRR-UHFFFAOYSA-N 261.708 3.239 30 1 CGEF COc1cc(-c2ccccc2C(F)(F)F)nn1CCC#N 587862500 BNEGZALZUHVBCY-UHFFFAOYSA-N 295.264 3.491 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(C=O)c1N 587899295 APVIXWNRXPEKLW-UHFFFAOYSA-N 285.730 3.143 30 1 CGEF COc1cc2nc(COc3ccc(C#N)cc3)[nH]c2cc1F 587191726 WGDGLVHNPLXTQA-UHFFFAOYSA-N 297.289 3.161 30 1 CGEF COc1cccc(N(/N=C2\NCCO2)c2ccc(C)cc2)c1 28526153 IOEIAXGHDJMROV-UHFFFAOYSA-N 297.358 3.033 30 1 CGEF CC(Nc1ccccc1N)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356730792 HWHNCCMCOLZUAA-BONVTDFDSA-N 256.349 3.200 30 1 CGEF C=C(C)CCOc1ccc(N2C[C@H](COC)OC2=O)cc1 29216401 UBSWLSCXBYTILD-OAHLLOKOSA-N 291.347 3.003 30 1 CGEF CCC(=O)[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C 36387587 CMJSLUUTRNHYTB-INIZCTEOSA-N 275.348 3.100 30 3 CGEF O=[N+]([O-])c1ccccc1/C=N/N=c1\cc[nH]c2ccccc12 45189713 MQTKDDJFPIBTLA-WOJGMQOQSA-N 292.298 3.011 30 1 CGEF CC#CC#CCC/C=C\C(=O)N/C=C\c1ccccc1 238753463 SNPXDMFVIHUORW-ZYZFYNRMSA-N 263.340 3.137 30 1 CGEF COc1cccc(CC#Cc2cc(Cl)ccc2OC)n1 587897896 ADRRIJAICQRCIN-UHFFFAOYSA-N 287.746 3.346 30 1 CGEF C=CCn1cccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587392030 VNZSFWZFHPYWSY-MRXNPFEDSA-N 282.343 3.271 30 1 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)CC[C@@H]2N=O 169722296 KEMFOUFXNIOLPN-AWEZNQCLSA-N 251.289 3.317 30 1 CGEF COc1ccc(CC/N=C2\OCc3ccccc32)cc1OC 1650705 YTGAAHZMHDVLGI-HNENSFHCSA-N 297.354 3.223 30 1 CGEF CCSC[C@](C)(O)c1cc2cc(C#N)c(C)cc2[nH]1 28820683 GRRKMWCQOBUFNR-HNNXBMFYSA-N 274.389 3.309 30 1 CGEF CNCCN=C1c2ccccc2[C@H]2C[C@@H]2c2ccccc21 27087607 HFTQXFBRFZPMFQ-QZTJIDSGSA-N 276.383 3.328 30 1 CGEF CO/N=C1\c2ccccc2-c2ccc(OCCN(C)C)cc21 26579209 RZIRPBLMCDHJEA-VHEBQXMUSA-N 296.370 3.006 30 1 CGEF C[C@]12C[C@H]3CC[C@H](CCO)C[C@@H]3C[C@@H]1CC[C@@]21CO1 29135323 ZLSLABNOIPDERI-ZBURPKILSA-N 264.409 3.380 30 1 CGEF CC(=O)OCC1=CCCC(=O)C=C[C@H]2[C@H](CC1)C2(C)C 2356572739 MQNYOYOQPDJLJV-HOTGVXAUSA-N 276.376 3.447 30 1 CGEF COc1ccc(C(=O)C/C=N/c2ccc(C)cn2)cc1OC 138913713 AICZWFIFPDXDHZ-GIJQJNRQSA-N 298.342 3.383 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)nnn2C 587907524 OZYPIZGSVMTBKD-UHFFFAOYSA-N 297.745 3.030 30 1 CGEF Fc1cccc(F)c1C#Cc1ccc2n[nH]cc2c1 1857772764 NXDWRSCVPRJNKZ-UHFFFAOYSA-N 254.239 3.241 30 1 CGEF C=CCOc1ccc2c(=O)n(C)c3ccccc3c2c1 13828755 NFQDEFVTPVLHCB-UHFFFAOYSA-N 265.312 3.257 30 1 CGEF C[C@H](CC/N=C/c1ccccc1O)/N=C/c1ccccc1O 16889807 DBLMGXQSGABYJB-ZLWYOTEFSA-N 296.370 3.414 30 1 CGEF C#CCc1c(Cl)cc(N/C=N/OCOC)cc1Cl 103180364 UXEDEUDODIVQBM-UHFFFAOYSA-N 287.146 3.145 30 1 CGEF C=CC(=O)C#CC#C[C@@H](O)/C=C/CCCCCCC 100886784 STNWZOBISHHDCD-SHRNQRGKSA-N 258.361 3.026 30 1 CGEF C#CCC1(c2nc3cncc(C)c3[nH]2)CCCCC1 586879446 RDHSRBXTMDRPGR-UHFFFAOYSA-N 253.349 3.492 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(C#N)c1N 587899906 JMXMFLWPJJLCEP-UHFFFAOYSA-N 282.730 3.202 30 1 CGEF Cc1ccnc2[nH]c([C@@H](C)Oc3ccc(C#N)cc3)nc12 587191571 RSTSYWGQCUDSBT-LLVKDONJSA-N 278.315 3.278 30 1 CGEF CCCC(=O)CCCC/C=C/C#CC#CCCCO 14454581 PVYHXMBYIUCEPQ-GQCTYLIASA-N 260.377 3.252 30 1 CGEF CC(=O)O[C@H](O)CCCCCCCCCC=C[C@H]1CO1 2356403837 VWHHDOFVXDNXAT-HOTGVXAUSA-N 284.396 3.334 30 1 CGEF C=CC[C@]1(C(=O)O)CCc2c1[nH]c1c(F)ccc(C#N)c21 38236415 GBRSGCDWLVKGNZ-INIZCTEOSA-N 284.290 3.023 30 1 CGEF O=C(c1cnc(C#Cc2ccccc2)s1)N1CCCCC1 96273043 RKNXXSOFHBIZJU-UHFFFAOYSA-N 296.395 3.169 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2cc3[nH]ncc3cc2[nH]1 587159333 YVOJQUZYIDTMIM-UHFFFAOYSA-N 277.262 3.117 30 1 CGEF Cc1cnc(Cl)c2[nH]c(C#Cc3ccccc3)nc12 587952841 AMRTWGSHMOCWCW-UHFFFAOYSA-N 267.719 3.320 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(O)c1 587902594 ZVSSGXKORMNZOW-UHFFFAOYSA-N 273.719 3.036 30 1 CGEF N#Cc1cccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c12 587056503 IHMLYRWHYXTQLC-ZDUSSCGKSA-N 296.761 3.330 30 1 CGEF C=CCc1cccc2nc([C@H](C)n3cc([N+](=O)[O-])cn3)[nH]c12 587276551 LUFYWCYXRQZYRV-JTQLQIEISA-N 297.318 3.005 30 1 CGEF CCCCCC#Cc1cc(C(=O)OC)c(N)s1 1772588736 KZHVINDXSCUUIM-UHFFFAOYSA-N 251.351 3.049 30 1 CGEF CCC#C[C@@]1(C(F)(F)F)NC(=O)Nc2ccc(F)cc21 5964735 QHGWGWMSWOLTAV-GFCCVEGCSA-N 286.228 3.132 30 1 CGEF C[C@]12CC[C@@H]3c4cc(C#N)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 13491711 KHZPKJCZGIYHFO-NNYOOSKESA-N 297.398 3.481 30 1 CGEF C[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(F)cc1 103179545 PEAKUEVPSJCIHH-GWCFXTLKSA-N 262.328 3.189 30 1 CGEF CC(=CC(=O)CC(C)C)[C@@H]1CC=C(C(=O)O)CC1 2356507847 IVWKCWHRLFIGCR-GFCCVEGCSA-N 250.338 3.359 30 1 CGEF C=C1[C@H]2Nc3ccccc3[C@@H]2[C@@H]2[C@H](CC)[C@@H]1CCN2C 2356614026 FCWXLJIBTVFAQF-GPYXMWEOSA-N 268.404 3.481 30 1 CGEF C#CCOc1cc(OCCCC)nc2ccccc12 49109657 ZVWXALUIQTVVQI-UHFFFAOYSA-N 255.317 3.426 30 1 CGEF Cc1cccc(C#Cc2cnc(C(C)(C)C)nc2)c1 40973368 BCLUUQPSOGCCID-UHFFFAOYSA-N 250.345 3.482 30 1 CGEF CCCOc1ccc(NC(=O)ON=C(C)C)cc1 45386733 DAVIGWYJZIPGFN-UHFFFAOYSA-N 250.298 3.420 30 1 CGEF in-vivo COc1cc2c(cc1C)C(=O)C(O)=C1C2=CC(=O)C1(C)C 238787461 JWGFHUKJUYROHD-UHFFFAOYSA-N 284.311 3.004 30 1 CGEF C=CCc1[nH]c2cc([N+](=O)[O-])ccc2c1NC(=O)OCC 587647375 XMLNOCOQTVTNAD-UHFFFAOYSA-N 289.291 3.373 30 1 CGEF C=C1[C@@H](O)C[C@]2(C)[C@H](OC(C)=O)[C@H]1[C@]1(C)CCC[C@@]12C 15265923 CFIDXWRIKPLFPH-NYXISSTPSA-N 278.392 3.072 30 1 CGEF COc1ccc(C(=O)/C=C/c2ccc(O)cc2O)cc1 116640815 SSIIMXFVLRNTNY-WEVVVXLNSA-N 270.284 3.003 30 1 CGEF biogenic N#Cc1ccc(C2=NO[C@H]3CCC[C@@H]23)cc1C(F)(F)F 95574361 BRDCBMNKBRNPRG-PWSUYJOCSA-N 280.249 3.480 30 1 CGEF C[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587504801 LGCRAAGGTWSTQO-MRXNPFEDSA-N 255.317 3.203 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCC2)nc1 587908010 KERLIWXGHUCEQD-UHFFFAOYSA-N 298.773 3.354 30 1 CGEF Cc1cc(C)c2[nH]c(-c3ccc(N)c(C#N)c3)nc2c1 587248614 CBFGIAUJIXBOOK-UHFFFAOYSA-N 262.316 3.301 30 1 CGEF C=C[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818807 KAGSLGCVEHXMJA-XVKPBYJWSA-N 270.145 3.350 30 1 CGEF C#C[C@]1(C2CCC2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962634220 QHXWLZPMSJAMNV-YJYMSZOUSA-N 299.414 3.209 30 1 CGEF Cc1nc(C#Cc2ccc(-c3cccnc3)nc2)cs1 28355674 PTKUANYKLGZFAX-UHFFFAOYSA-N 277.352 3.308 30 1 CGEF C[C@H]1[C@@H]2Cc3ccc(C#N)cc3[C@@]1(C)CCN2CC1CC1 27654506 COAUQMNDFOCIAR-AGRHKRQWSA-N 280.415 3.492 30 1 CGEF CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@H](C)CCCC1(C)C 2356795149 IJHWJCCEJGPWCM-PIGZYNQJSA-N 274.360 3.344 30 1 CGEF C=C(C)[C@@H]1Cc2c(c(OC)c3oc(C)c(O)c3c2OC)O1 198806629 RHTKCQDFRWJEIX-JTQLQIEISA-N 290.315 3.344 30 1 CGEF C#Cc1cc(C#Cc2cc(Cl)ccc2OC)ccn1 587905296 PECAWHJBCCKRKT-UHFFFAOYSA-N 267.715 3.125 30 1 CGEF C=C(C)[C@@H]1CC=C(C)[C@](O)(CSc2nccn2C)C1 5130586 MEKGYPNHDQNOLM-UKRRQHHQSA-N 278.421 3.176 30 1 CGEF C=C1CC/C(OC(C)=O)=C(/C)CC[C@H](C(C)(C)O)C[C@H]1O 15254891 QZYCUDRAMHSVOE-SXVLCJDNSA-N 296.407 3.092 30 1 CGEF endogenous,in-man C[C@H]1C2=C(C[C@@H](c3ccccc3)CC2=O)OC(=N)[C@@H]1C#N 169721876 HWTAGBXLIQKWLS-KGYLQXTDSA-N 280.327 3.171 30 1 CGEF C=CCOC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 166411493 FUYLHRAWRYYANL-BCWCNOMFSA-N 294.391 3.184 30 1 CGEF CCC(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC 5541484 PJQWUVGTXBCLCM-MDWZMJQESA-N 280.284 3.337 30 1 CGEF CCOc1ccc(C(=O)/C=C/c2cccs2)cn1 1911582925 MLEUYWBETQSRIS-VOTSOKGWSA-N 259.330 3.438 30 1 CGEF CN(C)[C]1C=C(N=C2CCCCN2C)c2ccccc2N1 2356807204 BJKUDOUHOHLTKY-UHFFFAOYSA-N 283.399 3.018 30 1 CGEF CC(C)[C@H]1CC(=O)C2=C3NC(=O)C4=C3[C@@](C)(CC=C21)CCC4 2356821432 GAOKFRULUQQUPL-BFUOFWGJSA-N 297.398 3.432 30 1 CGEF CCCCNc1c(F)c(C#N)c(F)c(F)c1C#N 33855750 NZBOLLIAWKRZNT-UHFFFAOYSA-N 253.227 3.059 30 1 CGEF C=CCC1=C(Br)C(=O)c2ccccc2C1=O 39044739 AJXHEKLZOGODHW-UHFFFAOYSA-N 277.117 3.291 30 1 CGEF COc1ccc(C[C@@H]2CC[C@@H]3CC=CC(=O)[C@H]23)cc1O 95560712 LJOVCLDDICBQFE-DCGLDWPTSA-N 272.344 3.115 30 1 CGEF C=CCc1cccc2nc(C3CCC(N)CC3)[nH]c12 587256454 JBXNPKGTOGLBJU-UHFFFAOYSA-N 255.365 3.276 30 1 CGEF C[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572169 TWOJQLOMDCBWIO-RHSMWYFYSA-N 295.294 3.026 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(-c3cccc(CO)c3)nc2c1 586895036 MBRYVWZOZIERHQ-UHFFFAOYSA-N 283.718 3.247 30 1 CGEF CNc1ncccc1C#Cc1cc(Cl)ccc1OC 587902897 DMFHBOSRPMWNHT-UHFFFAOYSA-N 272.735 3.185 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2cnn(C)c2c1 587910165 MPQMLQXLBKFHQY-UHFFFAOYSA-N 297.745 3.030 30 1 CGEF C=CCCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C 100871201 CJSCRZQGMXCHFS-DOPJRALCSA-N 271.404 3.493 30 1 CGEF Cc1cn2cccc2c(C#Cc2ccc(F)cc2)n1 29125820 KFJQJPZYEILGKB-UHFFFAOYSA-N 250.276 3.182 30 1 CGEF Cc1ccc(C)c(N/N=C2\C=CC(=O)c3ncccc32)c1 103792546 FLTMSSDBCVRBRK-XMHGGMMESA-N 277.327 3.267 30 3 CGEF Cc1ccc(Cl)cc1N/C(S)=N/CCS 28352974 WNWVHJQBKZNWFI-UHFFFAOYSA-N 260.815 3.276 30 1 CGEF COc1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1 587191674 UTYICPFYZMVLKC-UHFFFAOYSA-N 279.299 3.022 30 1 CGEF CCCCC[C@@H](O)CC(=O)C=Cc1ccc(O)c(OC)c1 2356366925 SQSCGIWEWIDSLF-CQSZACIVSA-N 292.375 3.314 30 1 CGEF Cc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1 53314327 BGGSTNBWKDFAMM-NSIKDUERSA-N 268.268 3.022 30 1 CGEF Nc1ccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)cc1 101412701 YPCDUPVKTJDCGO-DHZHZOJOSA-N 298.729 3.141 30 1 CGEF C=CCSC(=S)NCc1cc2ccccc2[nH]1 28567255 OICPHWKXRZQFNB-UHFFFAOYSA-N 262.403 3.462 30 1 CGEF C=C1CCC=C(OC)C(=O)C[C@@H]2[C@H]1C[C@@]2(C)COC(C)=O 2356636429 IBRCXFYYSQDOPL-VBQJREDUSA-N 292.375 3.031 30 1 CGEF C=CCCCCC[C@](O)(C(N)=O)c1cccc(Cl)c1 84672438 VHZXBEJZUHCHBD-OAHLLOKOSA-N 281.783 3.149 30 1 CGEF CC1(C)C[C@@H](N=[N+]=[N-])C2=C(O1)C(=O)c1ccccc1C2=O 96937849 HKJNKCAALJABOG-SNVBAGLBSA-N 283.287 3.198 30 1 CGEF N#Cc1ccc2nc(-c3ccc(Cl)nc3F)[nH]c2c1 587177766 YVVOWEQRWKRSCW-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF C=CCCCCC[C@H]1O[C@H]1[C@H](O)C#CC#CCCC 15161052 NLFJDDYYSDVHFW-ZACQAIPSSA-N 260.377 3.058 30 1 CGEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](C=O)C2=O 169718904 RLKNCDNFEYCRIG-VWBVUKJASA-N 298.382 3.242 30 1 CGEF O=C1Oc2ccccc2N/C1=C\C(=O)c1ccccc1Cl 102397761 SXAGJLVODPLYNN-LCYFTJDESA-N 299.713 3.438 30 1 CGEF COC(=O)C=C(C)CC[C@@H]1O[C@]1(C)CC[C@H]1OC1(C)C 2356449061 ZKZPJBPCLACUKB-DVOMOZLQSA-N 282.380 3.001 30 1 CGEF O=C(O)c1ccccc1O/N=C/c1cc(F)cc(F)c1 13610947 SMJGVVIAIRWOKD-CAOOACKPSA-N 277.226 3.076 30 1 CGEF COc1c(O)ccc(C=CC(=O)c2ccccc2)c1O 2356440730 NUJWXDJYMPFKHZ-UHFFFAOYSA-N 270.284 3.003 30 1 CGEF O=C1C=C(Oc2ccc(F)cc2F)C(=O)c2ccccc21 29041193 QPIDAZQWONVOFW-UHFFFAOYSA-N 286.233 3.307 30 1 CGEF C=C(CC)C(=O)c1ccc(O[C@@H](C)C(=O)OC)c(C)c1C 28713775 JHAMUYDNMYWYKU-ZDUSSCGKSA-N 290.359 3.393 30 1 CGEF CC1(C)CC(=O)C(C(=O)C=Cc2ccco2)=C(O)C1 2356826717 HJLYQEJLQDSZAM-UHFFFAOYSA-N 260.289 3.063 30 1 CGEF O=C1/C(=C/c2ccccc2)CCCC[C@@H]1CN1CCOCC1 38242732 OVLPEZDNVPAPTM-UWXVCKHVSA-N 299.414 3.162 30 1 CGEF FCOC(F)(F)C(C(F)(F)F)C(F)(F)F 44405315 KVFJRZVYFXDOCI-UHFFFAOYSA-N 250.060 3.264 30 1 CGEF C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)C/C=C(\C)CC[C@@H]12 137739476 XENYZNVJFQEFDC-DUUXJKDPSA-N 290.359 3.092 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCC#CC1CC1)O2 587405154 JKZGFFSFBAJPDJ-CYBMUJFWSA-N 269.344 3.105 30 1 CGEF N#Cc1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1 587176384 QYFMXYAAIGAUTM-UHFFFAOYSA-N 286.697 3.213 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C#N)cc1)O2 587387571 UWAVZZMUCKLNIC-MRXNPFEDSA-N 278.311 3.155 30 1 CGEF C=CCN1CCc2cc(OC)c(OC)cc2[C@@H]1/C=C/C 1772607171 QSWVJRZPBNCWNX-ZKKXHLJNSA-N 273.376 3.365 30 1 CGEF C/C(=N/Nc1nc2ccccc2[nH]1)c1cccs1 13139282 AOFKPIBGMYTJGH-SXGWCWSVSA-N 256.334 3.461 30 1 CGEF C=C(C)CN(CC)C(=O)/C(=C\[C@H]1CCCN1)c1ccccc1 13529984 HGTSIWYFRWMELD-GFWHJHDHSA-N 298.430 3.247 30 1 CGEF C[C@]1(CO)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169372889 XCQZFNGICWIWML-IEAZIUSSSA-N 260.377 3.267 30 1 CGEF C[C@H](NCCc1cccs1)c1cc(C#N)ccc1O 26668059 QWDLNUVIGBIEMU-NSHDSACASA-N 272.373 3.219 30 1 CGEF O=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)F 3159344 ILSSXUIGQLSQGT-UHFFFAOYSA-N 295.198 3.222 30 1 CGEF biogenic C=C1C[C@@]23C[C@@]4(C)[C@H]5[C@]6(C)CCC[C@@]57[C@@H]([C@H]2O[C@H]1C[C@@H]37)N4C6 2356774764 DDBDNECHPJPUTO-FXHSTQRISA-N 297.442 3.373 30 1 CGEF C[C@H]1CCC[C@@H]2CC(=O)C([C@@H](C)C(=O)O)=C[C@]12C 86036305 HGWXWGKXIKVBKD-MYQWFSQQSA-N 250.338 3.049 30 1 CGEF O=C(/C=C/c1ccc2cccc(O)c2n1)c1ccncc1 141242283 DROJYBGOPVMSMV-VOTSOKGWSA-N 276.295 3.232 30 1 CGEF C#CCC1(c2nc3cccc(O)c3[nH]2)CCCCC1 586878919 MPOVUXXLNSJXTB-UHFFFAOYSA-N 254.333 3.494 30 1 CGEF CC[C@H](C)[C@@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428458 OSJQTSDVHQYOIJ-MNRXQERYSA-N 285.343 3.141 30 1 CGEF N#CC[C@@]1(c2ccc(Cl)cc2)NC(=O)c2ccccc21 5538405 FZWARFMCVUIAIA-INIZCTEOSA-N 282.730 3.241 30 1 CGEF CN(C)/C=C1\C(=O)c2ccccc2O[C@@H]1c1ccccc1 26017168 HDQCRRRATSBPDK-NKAIQICCSA-N 279.339 3.449 30 1 CGEF CCCC#CC#C[C@H](O)[C@H]1O[C@H]1CCCCCCC 2356529533 JPZZJVIGQOKIEP-YESZJQIVSA-N 262.393 3.282 30 1 CGEF C=C1C=C[C@H](OC)[C@H](C)CC(=O)c2c(C)coc2C1 2356738552 KYVMPRMAGALGDM-RISCZKNCSA-N 260.333 3.480 30 1 CGEF CCCCCCCCCCCC[C@@H]1C[C@H](O)[C@@H](N)CN1 2356846400 ONRHHOHTCBDFNZ-IKGGRYGDSA-N 284.488 3.348 30 1 CGEF COc1cccc(/C=N\N=c2\cc(C)[nH]c3ccccc23)c1 48307241 DFNHHKAQOQLGNW-UNOMPAQXSA-N 291.354 3.420 30 1 CGEF COc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1 230506691 BKIAHCJPMJSHSQ-UHFFFAOYSA-N 271.707 3.375 30 1 CGEF in-vitro O=C(/C=C/c1ccccc1)CC(=O)c1cc(F)ccc1O 95588802 JBVKEMGFMJRLRL-SOFGYWHQSA-N 284.286 3.387 30 1 CGEF C=C(C(=O)OCC)[C@H](O)c1c(Cl)cccc1Cl 299822500 CXJVVOPXWJQKKP-NSHDSACASA-N 275.131 3.146 30 1 CGEF N#Cc1ccc2nc(C3(c4ccccc4O)CC3)[nH]c2c1 586896392 DOGHTMICQUJKJG-UHFFFAOYSA-N 275.311 3.220 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587257661 JBFQAXIOMACDCA-CYBMUJFWSA-N 294.280 3.203 30 1 CGEF COc1cc(-c2ccccc2)nc(C=NO)c1SC 2356459808 ZUUILEHAHVINQF-UHFFFAOYSA-N 274.345 3.287 30 1 CGEF C=C[C@@H]1C=C2C(=O)C(O)=C3[C@H](CCCC3(C)C)[C@]2(O)CC1 2356328451 VDNOVWWJPIZQBV-OAVHHTNSSA-N 288.387 3.461 30 1 CGEF C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC(=O)O2 27320694 ZGOLSDWJIZVZJT-HLLBOEOZSA-N 272.344 3.098 30 1 CGEF CC(=NCc1cccnc1)c1cc2ccccc2oc1=O 2356503258 BGVZXOAQVYOERN-UHFFFAOYSA-N 278.311 3.197 30 1 CGEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@]2(C)C(=O)OC 2356523132 IPTFNKWEUGPSTE-KUCCMMOJSA-N 264.365 3.090 30 1 CGEF C=C(C)[C@H](O)/C=C\c1ccc(Br)cc1 73129096 IHXQBABOHAYYBG-VVEJJEBESA-N 253.139 3.399 30 1 CGEF N#Cc1cccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c12 587173737 IJCBVUPMPRUOSS-AWEZNQCLSA-N 279.274 3.250 30 1 CGEF N#Cc1ncc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)s1 587021640 QFKYBFCKCIAJQB-UHFFFAOYSA-N 296.142 3.260 30 1 CGEF O=C1C=C(O)C(=O)C(C[C@@H]2CC[C@H]3CCCC[C@@H]3C2)=C1O 169311329 ZYJWXCFHIXLPHN-IJLUTSLNSA-N 290.359 3.389 30 1 CGEF CC1(C)CN(C(=O)Nc2cccnc2)c2cc(C#N)ccc21 18854 KFTROXYEJHKDKP-UHFFFAOYSA-N 292.342 3.283 30 1 CGEF COC(=O)C=C(C)C=C[C@H]1C(C)=CC(=O)CC1(C)C 2356444761 HZJUGZNTFKMJQC-AWEZNQCLSA-N 262.349 3.223 30 1 CGEF O=C1C(=O)c2c([nH]c3ccccc23)C1=Cc1ccc(O)cc1 2356515891 FOJRFMGTQBVGNJ-UHFFFAOYSA-N 289.290 3.180 30 1 CGEF O=C1C[C@H](c2ccccc2)[C@H](O)C(O)=C1c1ccccc1 2356723143 ZKEIFLJWMTYTKY-PBHICJAKSA-N 280.323 3.073 30 1 CGEF C=C1CC[C@@H](O)[C@]2(C)CC[C@H]([C@H](OC)C(C)C)[C@H]12 238785768 GWKMPRCTJGYWCH-NPJQDHAYSA-N 252.398 3.401 30 1 CGEF N#Cc1cnn(C(=O)OCc2ccc3ccccc3c2)c1 299824382 BWXBZGZSFFJEQN-UHFFFAOYSA-N 277.283 3.093 30 1 CGEF C=CCc1cccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c12 586899135 MRWDQMCAERACJB-BETUJISGSA-N 256.349 3.310 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(NC2CC2)nc1 587907595 CIESXQOPWVXQML-UHFFFAOYSA-N 299.761 3.113 30 1 CGEF Cc1ccccc1[C@@H]1NC(=O)N(C)C2=C1C(=O)CC(C)(C)C2 957718990 IOBHOBBXOJWVOW-INIZCTEOSA-N 298.386 3.334 30 1 CGEF C=C1CC[C@H]2CN(C)CC[C@]2(c2cccc(O)c2)C1 13650187 HOJGXBNONFHSQQ-DOTOQJQBSA-N 257.377 3.322 30 1 CGEF CCCCCCCCCCCC1C(=O)C(=O)CC(=O)C1=O 100380181 FNQDSLSOLMXCMU-UHFFFAOYSA-N 294.391 3.204 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(F)nc1 587917602 MSDRKUUQUAVVMQ-UHFFFAOYSA-N 261.683 3.283 30 1 CGEF C=Cc1ncc(C#Cc2cc(Cl)ccc2OC)cn1 587908453 WKNFHGULWRGQKJ-UHFFFAOYSA-N 270.719 3.181 30 1 CGEF CCCCOc1ccc(CCCN(O)C(C)=O)cc1 29565667 MHWTZCUZHQXROW-UHFFFAOYSA-N 265.353 3.036 30 1 CGEF C=C1CCCC(C)=C[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@H]2C1 2356287990 TYPZYVUMYQAIMD-HRCADAONSA-N 290.359 3.092 30 1 CGEF CC1(C)CC(=O)c2ccc(C#Cc3ccccn3)nc2C1 28968036 SCPSZEPCKKTLAC-UHFFFAOYSA-N 276.339 3.032 30 1 CGEF Cc1nc(C#Cc2cncc(Nc3cccnc3)c2)cs1 137298175 IRXOVCKZENUIDD-UHFFFAOYSA-N 292.367 3.385 30 1 CGEF C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)C(F)(F)F)=C1O 95920523 GYCDWYUIZVRBIM-MVIFTORASA-N 292.278 3.094 30 1 CGEF in-vitro COc1c(O)ccc(/C=C/C(=O)c2ccccc2)c1O 238780131 NUJWXDJYMPFKHZ-VQHVLOKHSA-N 270.284 3.003 30 1 CGEF C#Cc1cccc(-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)c1 586881057 RWVXQHMFLQOKPC-UHFFFAOYSA-N 281.246 3.259 30 1 CGEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc(O)c2[nH]1 587191890 SWZCZBUMPPVABH-JTQLQIEISA-N 279.299 3.280 30 1 CGEF N=C(CS)NC(c1ccccc1)c1ccccc1 169331679 CZBJVXQLTYPFBD-UHFFFAOYSA-N 256.374 3.273 30 1 CGEF O=C1NCCc2cc(C#Cc3cccc(Cl)c3)ccc21 66066012 PTHNDXWOSDSQQZ-UHFFFAOYSA-N 281.742 3.026 30 1 CGEF CCCCCCCCC=CC#CC=COC[C@H](O)CO 2356597283 BPDWNJUQPWBHGB-QGZVFWFLSA-N 280.408 3.180 30 1 CGEF C=C[C@@H](O)C#CC#CC[C@@H]1O[C@H]1CCCCCCC 72320241 GVLDSGIQZAFIAN-IKGGRYGDSA-N 260.377 3.058 30 1 CGEF in-man N#Cc1cccc([C@@H](C#N)c2ccc(Cl)cc2)n1 95873009 SRZKHSPNEUZBRY-ZDUSSCGKSA-N 253.692 3.262 30 1 CGEF COC(=O)/C=C\C(=NNc1ccccc1)c1ccccc1 253907972 VRKKUAQKBLSVLY-NJGOJNJLSA-N 280.327 3.232 30 3 CGEF N#Cc1cc(F)ccc1-c1nc2nccc(Cl)c2[nH]1 587158426 YCZDYUOVSPHZOR-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nc(C#N)ccc1OC 587910530 GKAUFYGOZNUKFW-UHFFFAOYSA-N 298.729 3.024 30 1 CGEF N#Cc1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1 587090014 KHPMMKJWUAAOLU-VIFPVBQESA-N 277.608 3.358 30 1 CGEF Cc1cc2[nH]c(-c3ccc(C)c(C#N)c3)nc2c(C)n1 587187123 BEAWLIXIFCZERO-UHFFFAOYSA-N 262.316 3.422 30 1 CGEF O=C1CCC(c2ccc(O)cc2)=C1c1ccc(O)cc1 13378178 RPYRHIVTZFCGSO-UHFFFAOYSA-N 266.296 3.372 30 1 CGEF CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1ccccc1C#N 1857537641 DZUKITMTOUOBIN-UHFFFAOYSA-N 294.422 3.304 30 1 CGEF COc1ccc(C(=O)/C=C/c2ccc(O)c(C)c2)c(O)c1 1857546670 SCNNLVYVZDKBFK-XBXARRHUSA-N 284.311 3.311 30 1 CGEF CC(=O)Oc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1 1857548760 RECTUXYEXUIOKT-JXMROGBWSA-N 282.295 3.214 30 1 CGEF C=C[C@]1(C)CC[C@](C)([C@@H](C)C(=O)C=CC(C)(C)O)O1 2356396358 IYHIOPKYJASMTA-APHBMKBZSA-N 266.381 3.033 30 1 CGEF C#CC=CC[C@@H]1CCC[C@@H]2[C@@H]1CC[C@H]1CC[C@H](CCO)N12 2356436328 IQTIQAXNJBRKRG-FVVUREQNSA-N 287.447 3.360 30 1 CGEF CC1=C2C=C[C@@]34C[C@@](C)(CC[C@@H]3[C@@]2(C)CCC1=O)C(=O)O4 2356745168 IDZFHPGGTPUPGD-NRSFXHEJSA-N 286.371 3.344 30 1 CGEF N#CCC[C@@H]1CC[C@]2(CCCN(C(=O)c3ccccc3)C2)O1 96019031 ULZGBJZEFSPVAE-AEFFLSMTSA-N 298.386 3.144 30 3 CGEF CC[C@@]1([C@H](C)S)CC(=O)c2cc(C)cc(N)c2O1 587412453 YWFXAUFWLFPILZ-XPTSAGLGSA-N 265.378 3.010 30 1 CGEF N#Cc1ncc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)s1 587021949 TZHJKXGTTZERBB-UHFFFAOYSA-N 296.142 3.260 30 1 CGEF C=CCC(C)(C)c1nc2cc(OC)c(C(=O)OC)cc2[nH]1 587954386 RTESFLANZKESDH-UHFFFAOYSA-N 288.347 3.212 30 1 CGEF O=C1C=CC(=O)c2c1ccc1c2c(O)nc2ccc(F)cc21 1772594318 VGGFGFHORMAQLE-UHFFFAOYSA-N 293.253 3.168 30 1 CGEF CC1(C)CC(=O)C(/C=N/c2ccc(O)cc2)=C(O)C1 13750026 VDOKZEVVGOOGLK-CXUHLZMHSA-N 259.305 3.296 30 1 CGEF CCCCOc1ccc(C[C@H](C)N(O)C(C)=O)cc1 29568215 RZAPIGSSPDVCID-LBPRGKRZSA-N 265.353 3.034 30 1 CGEF C=C[C@H](O)C#C[C@@H](C=CCCCCCCC)OC(C)=O 2356428224 CFBMGEHDSYLIQQ-DLBZAZTESA-N 278.392 3.385 30 1 CGEF C=C1C[C@@]23C[C@H]4[C@@H]5[C@@]67CC(=O)C[C@@]5(C)CN4[C@@H]6[C@H]2C[C@H]1C[C@@H]37 2356503826 ULNMNTRLMCFPLP-NYMNDSNTSA-N 295.426 3.031 30 1 CGEF O=C1C=C(Nc2ccc(Cl)cc2)C(=O)c2cnccc21 26495580 LJIHLOKTSRCCAK-UHFFFAOYSA-N 284.702 3.110 30 1 CGEF CC1=CC(=O)C[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)C[C@@H]12 2356668481 RKRIJUSILNHJKD-MPXAEWJHSA-N 250.338 3.049 30 1 CGEF C=NNc1nc2ccccc2nc1Cc1ccccc1 64548381 WOEQMVWEXQWORH-UHFFFAOYSA-N 262.316 3.248 30 1 CGEF C=C(C)[C@H]1CC[C@](C)(O)[C@H]1CC(C(=O)O)=C(C)C 299818939 ASZQRAIGXCXFGJ-ZLDLUXBVSA-N 252.354 3.151 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)cnc1C#N 587917821 SBHBWWFJQYSADE-UHFFFAOYSA-N 286.693 3.154 30 1 CGEF C#CC=CC[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2C=CC=C)N1 2356452838 FQIWPVJJYOOITJ-AKHDSKFASA-N 285.431 3.350 30 1 CGEF CC=CC#CCCC=CC(=O)NCCc1ccccc1 2356575098 ARURMHBBHGPVCD-UHFFFAOYSA-N 267.372 3.261 30 1 CGEF CC1=C(C)C(=O)C([C@@H](C)CCCCCC(=O)O)=C(C)C1=O 44222006 GXYYBDMYLBELNJ-JTQLQIEISA-N 292.375 3.462 30 1 CGEF CC1(C)[C@@H]2CC[C@H]3CC=C[C@@H]4[C@@H](C=O)C(C(=O)O)=C(C2)[C@@]341 85549134 JUYYVZKWPITGRQ-QMQUXMOJSA-N 286.371 3.215 30 1 CGEF biogenic,in-vitro O=C1C=Cc2ccccc2/C1=C/Nc1nccs1 100562568 FMXPENUASHBXLM-XFXZXTDPSA-N 254.314 3.192 30 3 CGEF CN(O)C(=O)/C=C/c1cccc(Oc2ccccc2)c1 27555560 GGAULBXDPJPVIZ-ZHACJKMWSA-N 269.300 3.340 30 1 CGEF C[C@@H]1CCC[C@@]2(C)C(=O)C(=CC(=O)O)CC[C@@]12C 2356573544 RIUVXDXRPZIYCQ-ONERCXAPSA-N 250.338 3.193 30 1 CGEF C=C1CC[C@H](C)[C@]2(C)CC[C@](O)(C(C)C)[C@H](O)[C@@H]12 2356654782 KDUBJQBWFTZYBO-OTJKEOIZSA-N 252.398 3.137 30 1 CGEF C=CCOc1ccc(F)c(Cl)c1[C@@H]1C[C@@H]1CN 653700490 KIJHMGMGAZFWTB-RKDXNWHRSA-N 255.720 3.106 30 1 CGEF C=CC(C)(C)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587954513 YHYARWNUFHSUSR-UHFFFAOYSA-N 270.311 3.351 30 1 CGEF CC(C)C[C@H](O)c1nc2cc(C#N)cc(Cl)c2[nH]1 586900942 LMFVKSIUSKAJLS-NSHDSACASA-N 263.728 3.167 30 1 CGEF C#CCOc1ccccc1[C@H]1NCCc2ccc(F)c(C)c21 962378669 UFBZXRWJLWQGFE-LJQANCHMSA-N 295.357 3.381 30 1 CGEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccn1 19535929 ZFKBCSHYDCFGPK-GDGUIRGDSA-N 298.342 3.063 30 1 CGEF O=C1C(=O)c2ccccc2C(O)=C1Sc1ccccc1 4877683 GVWFPVOPAZNSSL-UHFFFAOYSA-N 282.320 3.471 30 1 CGEF CC(=O)O[C@H](O)CCCCCCCCCC=C[C@@H]1CO1 2356403836 VWHHDOFVXDNXAT-CVEARBPZSA-N 284.396 3.334 30 1 CGEF COc1ccc2c(N/N=C/c3ccncc3)ccnc2c1 45201051 KPKNQAMNJYAWRT-YBFXNURJSA-N 278.315 3.084 30 1 CGEF C=CCOc1cc(F)c(Cl)cc1[C@@H]1C[C@H]1CN 653707671 CMOZDUCOPMSEEJ-DTWKUNHWSA-N 255.720 3.106 30 1 CGEF COc1ccc(-c2nc3cccc(C#N)c3[nH]2)c(OC)c1C 587786287 FVAGKMOADPYELK-UHFFFAOYSA-N 293.326 3.427 30 1 CGEF N#Cc1ccc(-c2nc3c(Cl)ccnc3[nH]2)cc1F 587144217 JXTVSECCBWJBNO-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF COc1ccc(N)c(C#Cc2cc(Cl)ccc2OC)c1 587901788 SQTSXHCOYIPEPP-UHFFFAOYSA-N 287.746 3.339 30 1 CGEF N#Cc1cc2ccc(N3CCNCC3)cc2c2ccsc12 1857540564 FQXPCDIUTGJJGA-UHFFFAOYSA-N 293.395 3.336 30 1 CGEF C=C(C(=O)O)[C@@H]1CC(=O)[C@H]2CCC[C@H](C)[C@@]2(C)C1 6037586 JCJJVXVYFHWGRJ-AYIJCJCZSA-N 250.338 3.049 30 1 CGEF O=C1Nc2cccc(Cl)c2/C1=C1/Nc2ccccc2C1=O 100374931 VWGUJSREOTWTAP-YPKPFQOOSA-N 296.713 3.312 30 1 CGEF O=C1C(c2ccccc2)=C(O)O[C@H]1c1ccccc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c1c(O)[nH]c2ccc([N+](=O)[O-])cc12 299813086 CHQYIZFPXOODLW-UHFFFAOYSA-N 293.308 3.171 30 1 CGEF COc1ccc(/N=C/c2cccc(OC)c2OC)cc1 1857756055 YUCPVQQLBGWJCB-GZTJUZNOSA-N 271.316 3.463 30 1 CGEF C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1CCO 1772638348 PSIYAXNYFFESNZ-UONOGXRCSA-N 254.370 3.217 30 1 CGEF COc1cccc2c1C1=CC(=O)CC[C@H]1C(C)(C)O2 5742268 ZYHGDNNDJMJQQZ-GFCCVEGCSA-N 258.317 3.229 30 1 CGEF CC(C)/C=C/C(=O)c1cc(O)c2c(O)ccc(O)c2c1O 169713904 FSWBAMMIGFKJBV-ONEGZZNKSA-N 288.299 3.057 30 1 CGEF Cc1cc(-c2cc(N3CCCCC3)c(C#N)c(=O)o2)c(C)o1 28703348 JBRNBWMAAZLGHQ-UHFFFAOYSA-N 298.342 3.379 30 1 CGEF CCCCC[C@H]1C(=O)C(Cl)=C[C@H]1CC(=O)OC 40845930 BZHWXNNGGCQDHY-VHSXEESVSA-N 258.745 3.068 30 1 CGEF C/C=C/C#CC#C/C=C\C=C/CCCCOC(C)=O 238779114 BKABLXPQLXVJQL-ZXQARXGMSA-N 256.345 3.415 30 1 CGEF C=C(C)[C@H](O)Cc1cc(C(=O)O)cc2c1OC(C)(C)C=C2 238772095 ZJPNOGWBMZOBFI-CQSZACIVSA-N 288.343 3.049 30 1 CGEF CN(C)C(=O)c1ccccc1C(=O)/C=C/c1ccccc1 13827271 VGBKTHDOFVPDAG-OUKQBFOZSA-N 279.339 3.285 30 1 CGEF Cc1ccc2nc(O)c(/C=[N+](\[O-])Cc3ccccc3)cc2c1 1857617639 VWZYCRUHLZEDBU-NDENLUEZSA-N 292.338 3.378 30 1 CGEF CCCCCC=C[C@@H]1CCC2=C(CC[C@@H](O)C2=O)O1 2356377817 MFOTXJRHYJMHKH-TZMCWYRMSA-N 264.365 3.280 30 1 CGEF O=C(OC[C@@H]1CC#C/C=C\C#CCC1)c1ccccc1 27867884 RVCOXNGEVQIPOR-STOZHHMFSA-N 264.324 3.207 30 1 CGEF CC[C@H](C=O)NC(=O)c1cccc(C(F)(F)F)c1Cl 64549946 NPWUKONGKBALPD-SSDOTTSWSA-N 293.672 3.066 30 1 CGEF CC1(C)OC(/C=C/c2ccc(F)cc2F)=CC1=O 28217874 JSSQBOLEVGOIAG-GQCTYLIASA-N 250.244 3.240 30 1 CGEF C=C1CC[C@@H]2[C@H](C1)C(=C(C)C)[C@H](O)[C@@H](OC(C)=O)[C@@H]2C 2356563079 PFKNLBOUOCTPPW-WKOIVZFLSA-N 278.392 3.238 30 1 CGEF O=C1C=C(c2ccc(F)cc2)C(=O)C=C1c1ccccc1 71318516 SNYCRAAOBFGYBM-UHFFFAOYSA-N 278.282 3.445 30 1 CGEF C=C1C(=O)Oc2cc(OC)cc(OC)c2[C@H]1CCCC 84687232 JWZLGYGUMIVEFE-LBPRGKRZSA-N 276.332 3.453 30 1 CGEF C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)OC 43462851 SBMMJLBYJGMEFJ-QWHCGFSZSA-N 268.353 3.008 30 1 CGEF N#Cc1cnn(C(=O)CCCCCc2ccccc2)c1 299823868 BSJFPVZNBWEEDQ-UHFFFAOYSA-N 267.332 3.198 30 1 CGEF COc1ccc(Cl)cc1C#Cc1[nH]c(=N)ccc1Cl 587910666 MPEWIOBOPGNPTM-UHFFFAOYSA-N 293.153 3.209 30 1 CGEF CNCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905742 GVLILLRCPZQHLN-UHFFFAOYSA-N 285.774 3.468 30 1 CGEF CC#Cc1nc2cc3nc4ccccc4nc3cc2[nH]1 587953336 KNKWGBBJNYKMEM-UHFFFAOYSA-N 258.284 3.031 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccn2c(C)nnc12 587912452 ILTAZYQJNDCDEA-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CC#N 587623203 NUWOHWIMEPUSQC-UHFFFAOYSA-N 289.136 3.181 30 1 CGEF Cc1ccccc1[C@H]1NC(=O)N(C)C2=C1C(=O)CC(C)(C)C2 957719005 IOBHOBBXOJWVOW-MRXNPFEDSA-N 298.386 3.334 30 1 CGEF C#CC(C)(C)[C@@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 103167235 XWCLZVUVXSRCTE-FZMZJTMJSA-N 288.778 3.316 30 1 CGEF C=C1CC[C@H](C(C)C)C[C@@H]2[C@H](C)[C@H](OC)[C@@H](O)[C@H]12 2356565143 QKMAREIGOYKHRC-DERJNBNXSA-N 252.398 3.257 30 1 CGEF C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CCC=C(C)C[C@@H](C)[C@H]12 2356782318 DQCPFZHKSSIEHG-HXKBKMISSA-N 262.349 3.008 30 1 CGEF Cc1ccc(-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1C#N 587187625 HQTRPNDBQFPKLX-UHFFFAOYSA-N 296.261 3.457 30 1 CGEF C=C(C)CO[C@@H]1CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587402912 IYTUETJOWMWUAN-WBVHZDCISA-N 287.359 3.036 30 1 CGEF N#Cc1ccc2c(C(=O)c3cccc4c3OCO4)coc2c1 587278953 XPBFDSZABWGCFO-UHFFFAOYSA-N 291.262 3.264 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccccc1CCO 587901867 XOGAHSKDJUZJJT-UHFFFAOYSA-N 286.758 3.283 30 1 CGEF N#Cc1cccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12 586887418 UDQDREUSLRZOGW-NTZNESFSSA-N 277.327 3.073 30 1 CGEF COc1ccc2c(c1)C(=O)C(=Cc1ccccn1)CC2 1857578080 NJYRVVHHFGBHPV-UHFFFAOYSA-N 265.312 3.303 30 1 CGEF C#Cc1cccc(/N=C/c2cc(O)ccc2[N+](=O)[O-])c1 1857579640 BTPFMSARQMEIKV-MHWRWJLKSA-N 266.256 3.032 30 1 CGEF N#CCNC(=O)[C@@H]1CCCC[C@@H]1SCc1ccccc1 28569314 IBCJXAMENBGMMP-CABCVRRESA-N 288.416 3.118 30 1 CGEF N#C[C@@H](c1ccc(O)cc1)[C@H](CF)c1ccc(O)cc1 40876736 HSOXABGECKFZEP-CVEARBPZSA-N 271.291 3.458 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncccc1C 587912981 DWWFHVJBYFPIKU-UHFFFAOYSA-N 257.720 3.452 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnccc1F 587916602 OEFXMCGQGWKTEU-UHFFFAOYSA-N 261.683 3.283 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ncc1C 587902509 GGASCEWONIBXQE-UHFFFAOYSA-N 285.730 3.264 30 1 CGEF COC(=O)c1ccoc1C#Cc1cc(Cl)ccc1OC 587912140 HEPUVDTZPSOTCN-UHFFFAOYSA-N 290.702 3.128 30 1 CGEF C#Cc1cccc(NCc2cc(CC#N)ccc2O)c1 1857598180 QGWKYYRLHQDXNX-UHFFFAOYSA-N 262.312 3.052 30 1 CGEF O=C(/C=C/c1ccc(O)cc1)/C=C/c1cccc(O)c1O 1857541055 CTYLSCRRAAHPLM-JMQWPVDRSA-N 282.295 3.099 30 1 CGEF C=C[C@](C)(O)CC=C[C@](C)(O)CC=CC(C)(C)OCC 2356409997 YYWZMACVMSQXBX-DLBZAZTESA-N 282.424 3.382 30 1 CGEF CCCN1C[C@H](CC#N)C[C@@H]2c3cc(O)ccc3CC[C@H]21 28015277 RPCWJOWQGVSUFN-FSPWUOQZSA-N 284.403 3.436 30 1 CGEF CCOC(=O)c1csc(N/N=C2/CCCC[C@H]2C)n1 43060187 IYSSGUCBKYFXLW-ZLPNXAQZSA-N 281.381 3.298 30 1 CGEF O=C1C(O)=C/C(=N\CCc2ccccc2)c2ccccc21 617995263 PANZXTHHSNLQAB-KNTRCKAVSA-N 277.323 3.357 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncc2nccn2c1C 587912723 XBLNDBAQSBKSIL-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF Cc1cccc2cc(C#N)c(NCCCn3ccnc3)nc12 4861867 XKUITOUNUFZHCZ-UHFFFAOYSA-N 291.358 3.114 30 3 CGEF O=C1C(Cl)=CC(Cl)=C/C1=C\Nc1nccs1 100529476 QDUHIUYWZJSPNO-AATRIKPKSA-N 273.144 3.267 30 3 CGEF C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)cn1 103180938 MLTINZBARNILHX-MWLCHTKSSA-N 279.771 3.098 30 1 CGEF N#CCC(=O)Nc1scc(-c2ccccc2)c1C#N 34783702 OAHOSHCNXQISKC-UHFFFAOYSA-N 267.313 3.139 30 1 CGEF CC(C)[C@@H]1CC(=O)C2=C3NC(=O)C4=C3[C@](C)(CC=C21)CCC4 2356821433 GAOKFRULUQQUPL-DJJJIMSYSA-N 297.398 3.432 30 1 CGEF COc1ccc2[nH]cc/c(=N\N=C\c3ccccc3F)c2c1 45192214 DCBOQSNDWLXTAJ-RGVLZGJSSA-N 295.317 3.250 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](OC(C)=O)C(=C)[C@@H]2C1 238742676 RPCIGMXYMZZJCY-DLTWYDFYSA-N 292.375 3.332 30 1 CGEF O=[N+]([O-])/C(N=Nc1ccccc1)=N\Nc1ccccc1 263591986 ZURUWJIOBITTCE-OVIREHMNSA-N 269.264 3.430 30 3 CGEF C=C[C@@]12C=N[C@@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1 473109984 URHXGSWFPKWUHZ-ALRJNDEISA-N 290.366 3.075 30 1 CGEF CCn1cc(-c2[nH]c3cccc(F)c3c2C#N)cn1 587636342 XBKIDDGQWQHHPF-UHFFFAOYSA-N 254.268 3.062 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(F)c(OC)c1 587917401 HZTHNEWCWHVJSO-UHFFFAOYSA-N 291.709 3.291 30 1 CGEF N#CCC(=O)Nc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1 1857590189 FETUXFYRXMNJON-UHFFFAOYSA-N 295.129 3.236 30 1 CGEF C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(F)cc1 103179548 PEAKUEVPSJCIHH-MFKMUULPSA-N 262.328 3.189 30 1 CGEF CCN[C@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 38777478 SPOMJORBQNBLFJ-OLZOCXBDSA-N 253.349 3.285 30 1 CGEF CCC(/C=N/[C@H](CC)CO)=C\c1ccc2c(c1)OCO2 40874498 KPBAKVITJYJDMJ-WNZFOSADSA-N 275.348 3.050 30 1 CGEF CCN1CCc2nc(C#Cc3cccc(F)c3)sc2C1 96273011 RPOGBBRGHWMBAF-UHFFFAOYSA-N 286.375 3.060 30 1 CGEF CN1CCCC[C@H]1/C=C1\CCc2ccccc2C1=O 13554150 KTLDQYBXLRKVPK-ZQHYZAEZSA-N 255.361 3.226 30 1 CGEF CON1C(=O)/C(=C\N=C(SC)SC)c2ccccc21 14884533 JJQPWCPYNJNWID-NTMALXAHSA-N 294.401 3.018 30 1 CGEF endogenous,in-man CC(C)=NO[C@H](C)CN1CCCc2nc(C)c(C)cc21 8582324 OWZIAVBZADURFF-CYBMUJFWSA-N 275.396 3.252 30 1 CGEF C=CCN1CCC(Nc2nc3ccccc3n2CC)CC1 29554308 OFGQEMYTLHOCMK-UHFFFAOYSA-N 284.407 3.119 30 1 CGEF O=C1C[C@@H](c2ccccc2)[C@H](O)C(O)=C1c1ccccc1 2356723146 ZKEIFLJWMTYTKY-YOEHRIQHSA-N 280.323 3.073 30 1 CGEF COc1cc2oc(=O)ccc2cc1C[C@@H]1O[C@]1(C)C(C)C 2356733444 VYLOOFXKQLORIU-DOTOQJQBSA-N 288.343 3.158 30 1 CGEF C=C[C@@H](O)C#CC#CCC[C@H](O)CCCCCCC 2356755115 IDVAIKQEWDUHIJ-IAGOWNOFSA-N 262.393 3.042 30 1 CGEF CCc1cccc(C)c1NC(=O)/N=C1\CCCN1C 135875588 JJUHGGLXPCTZGK-DTQAZKPQSA-N 259.353 3.213 30 1 CGEF C#CCOc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1 95603216 QYXMHKBBPZNHGW-UHFFFAOYSA-N 292.290 3.178 30 1 CGEF CCc1ccc(C2[C@@H](C#N)C(=N)SC(=N)[C@@H]2C#N)cc1 169691501 GGKSQQRVYJZSFX-ZNRZSNADSA-N 282.372 3.314 30 1 CGEF COc1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1 13834204 IXYHLIIXLGOBCH-FNORWQNLSA-N 270.284 3.003 30 1 CGEF CC(C)c1nc2c(o1)CN(c1cccc(C#N)c1)CC2 64541021 PWVVBNBGLGLLQH-UHFFFAOYSA-N 267.332 3.232 30 1 CGEF O=C(O/N=C/c1ccc(F)cc1F)c1ccc(F)cc1 35823412 NKXHHGMRHLTKPP-QGMBQPNBSA-N 279.217 3.295 30 1 CGEF CCCCCCCCCCCN1N=C[C@H]2C(N)=NC=N[C@H]21 49933158 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275.355 3.494 30 1 CGEF CN1CCCC[C@@H]1/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C 40712649 REXFUIUHSLVKMM-NIYQNQTLSA-N 261.409 3.422 30 1 CGEF N#Cc1ccc([C@H](c2cccc3[nH]ccc23)n2cncn2)cc1 40395550 BCRRIKIKOULTLC-GOSISDBHSA-N 299.337 3.269 30 1 CGEF C=C1C(=O)O[C@@H]2C/C(C)=C/[C@@H](C)C[C@@]3(C)O[C@H]3C[C@H]12 238785367 ALZAUQVBTYKTMB-HRRKGVJOSA-N 262.349 3.008 30 1 CGEF CCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O 299863217 OWVHSBAUOYEPIK-UHFFFAOYSA-N 280.364 3.320 30 1 CGEF C#Cc1cccc(-c2nc3cncc(Br)c3[nH]2)c1 586881096 UAJLNWIFKRANIU-UHFFFAOYSA-N 298.143 3.369 30 1 CGEF CCCCCCCCCC1=Nc2c(O)nc(N)nc2NC1 169333097 SYTKJEJNEVPNBI-UHFFFAOYSA-N 291.399 3.403 30 1 CGEF CC(=O)N(C1=CC(=O)c2ccccc21)C1CCCC1 29063975 LAHSBYQIVGXWCL-UHFFFAOYSA-N 255.317 3.015 30 1 CGEF C=CCOC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@H]1O2 26387998 FUYLHRAWRYYANL-IVWCJKAOSA-N 294.391 3.184 30 1 CGEF CC1=C2O[C@@H](c3ccccc3)C=C(O)[C@H]2C(=O)C(C)(C)C1=O 2356661099 YALOMHOINWTQBD-ZIAGYGMSSA-N 298.338 3.268 30 1 CGEF 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3.477 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(Cl)c1 587909205 LUFFJKFTIHULPA-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF Cc1ccccc1[C@]1(CC#N)NCCc2c(C)ccnc21 963070688 PSECOPDVAZTDTI-SFHVURJKSA-N 277.371 3.001 30 1 CGEF CCCCCCC[C@H]1O[C@@H]1CC#CC#C[C@H](O)CC 1554718 WDZQEROINMBCOK-BRWVUGGUSA-N 262.393 3.282 30 1 CGEF in-man C=C(C)n1c(=O)n(C(=O)Cc2ccccc2)c2ccccc21 103216683 SFVJHOJVXOENTO-UHFFFAOYSA-N 292.338 3.177 30 1 CGEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)C[C@H](OC(C)=O)[C@@H]12 105158265 UPNVKIZABMRHNR-IMWVKMQESA-N 290.359 3.092 30 1 CGEF CC1=C(/C=C/C(C)=C\CC[C@H](C)O)[C@@](C)(CO)CCC1=O 238734219 NZAAUHVZNQSNCV-AHJGIGQCSA-N 292.419 3.328 30 1 CGEF Cc1ccc2c(ccc3nc(-c4cnc(C#N)s4)[nH]c32)n1 587021054 DYPQIVKCZJGFNM-UHFFFAOYSA-N 291.339 3.415 30 1 CGEF CCCCCCCn1nnc2c([N+](=O)[O-])cccc21 1772638193 FRXJCSPVYBEELQ-UHFFFAOYSA-N 262.313 3.310 30 1 CGEF C[C@@H](/N=N/c1ccc(C#N)cc1[N+](=O)[O-])[c-]1ccc(=O)cc1 169693884 AXECQFZWTLKEBI-KSADHVCASA-N 295.278 3.390 30 1 CGEF 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3.124 30 1 CGEF N#Cc1ccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1F 587142974 IOZVBDIWNKTIKK-UHFFFAOYSA-N 282.234 3.149 30 1 CGEF CC(C)[C@](C)(O)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586886970 HCZJIDVFUOGZJD-ZDUSSCGKSA-N 297.280 3.317 30 1 CGEF CC1=C[C@@H](O/C=C2/C(=O)C(=C(C)C)CC[C@H]2C)OC1=O 1857583258 JXZZIOSSYUQZSD-AVYFYAABSA-N 276.332 3.052 30 1 CGEF CCCCCCC[C@](O)(C(N)=O)c1cccc(Cl)c1 14208569 YAKWOONSXDDYMF-OAHLLOKOSA-N 283.799 3.373 30 1 CGEF CCCOC(=O)CO/N=C(\C)c1ccc(Cl)cc1 169332841 QEWOZPAGZFULEZ-XNTDXEJSSA-N 269.728 3.034 30 1 CGEF C=CCN1CCC(N(C(=O)CC)c2ccccc2)CC1 28001280 VDQNNKDVMZHFLJ-UHFFFAOYSA-N 272.392 3.080 30 1 CGEF CC(=O)OCC(C)=C1CC(=O)[C@@H](C)CCC=C(C)CC1=O 2356682774 SZJPLTJWMPCIGD-LBPRGKRZSA-N 292.375 3.161 30 1 CGEF CNc1nc(C)c(C(=O)/C=C/c2ccc(OC)cc2)s1 71295696 VUGWLFGXNFBQBD-RMKNXTFCSA-N 288.372 3.398 30 1 CGEF COc1ccc(-c2ccc(O)c(/C=N/O)c2)cc1F 40835488 OASPDDCTXCUYQB-LZYBPNLTSA-N 261.252 3.015 30 1 CGEF CCCCCCCc1c(O)c(OC)cc(O)c1C=O 85835583 PBJAGWWZNLGYDB-UHFFFAOYSA-N 266.337 3.432 30 1 CGEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(C)=O)C[C@H]12 238736687 DPXBPEOSQDXEQD-GQYHJJJWSA-N 290.359 3.092 30 1 CGEF CCCc1n[nH]c2c1/C(=N/O)C[C@@H](c1ccccc1)C2 96178949 JMTJKBDDZABGFJ-OGAOFSLMSA-N 269.348 3.271 30 1 CGEF C=C1CC[C@H](O)[C@@]2(C)CCC[C@@H]([C@@H](O)C(C)C)[C@H]12 238737844 SCGZRCRARKQYRA-OLMNGRFOSA-N 252.398 3.137 30 1 CGEF CC(=O)/C=C/[C@@H]1[C@](C)(O)[C@H](O)C[C@@H]2C(C)(C)CCC[C@]12C 257389176 BQUAFPABUCARCY-NCSIVTFGSA-N 294.435 3.096 30 1 CGEF endogenous,in-man N#Cc1c(-c2cccnc2)cc(O)n2c1nc1ccccc12 621431741 CZOKOJQNOQEQNT-UHFFFAOYSA-N 286.294 3.127 30 1 CGEF C#C[C@@H]1CCC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447126 LYELBDOZWWTAEI-OMPKRAJASA-N 282.339 3.005 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2nccn2c1 587912915 REPPYMVJGPVSJZ-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF N#Cc1ncc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)s1 587021030 HZIJTZXCJPRURF-UHFFFAOYSA-N 296.142 3.260 30 1 CGEF C=C1CC[C@H](O)C(C)(C)[C@H]1CCC(C)=CC(=O)OC 2356564409 NKICMFACZOJHJC-KBPBESRZSA-N 266.381 3.239 30 1 CGEF C=C(C)[C@@H](CO)CC=C(C)CCC[C@H](C)C(=O)O 2356627374 GRLWJUVQYWFKEO-UONOGXRCSA-N 254.370 3.398 30 1 CGEF CC1(C)[C@H]2CC[C@@H]3CCC[C@H]4[C@H](C=O)C(C(=O)O)=C(C2)[C@@]341 2356677871 YEUSMHUIBDVUAY-MXCJQZOTSA-N 288.387 3.439 30 1 CGEF C=C(C)c1ccc([C@H]2C[C@@H]3CC[C@H](N3)[C@H]2C(=O)OC)cc1 138569763 FIISMIHWBCMEDD-YVSFHVDLSA-N 285.387 3.117 30 1 CGEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(O)cc2[nH]1 587191019 MNEKQIZOFFSQLC-JTQLQIEISA-N 279.299 3.280 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2nccnc2c1 587910259 RZSXRFZQZBEESZ-UHFFFAOYSA-N 295.729 3.087 30 1 CGEF C=CCC[C@]1(c2ccco2)NCCc2c(C)ccnc21 963073332 POTKMWJTWOIHHG-QGZVFWFLSA-N 268.360 3.339 30 1 CGEF O=C(C/C=N/c1cccc([N+](=O)[O-])c1)c1ccco1 169691647 QOIZTLDKKVSZFT-VGOFMYFVSA-N 258.233 3.163 30 1 CGEF CC(C)/N=C/[C@@H](O)COc1cccc2ccccc12 6357695 LLOTXRYLQVWOGC-NGWPFTMJSA-N 257.333 3.059 30 1 CGEF in-vitro C=C[C@H](O)c1ccc(O)c(-c2cc([C@H](O)C=C)ccc2O)c1 1857655132 HDPDEIQWDTXRAZ-IYBDPMFKSA-N 298.338 3.204 30 1 CGEF N#CCCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 34826501 UQZSBBAXTQOIMR-QXAKKESOSA-N 296.414 3.364 30 1 CGEF C=C[C@H](O)c1ccc(OCc2ccccc2)c(O)c1 103255903 ZSRYMRQSCMMDME-AWEZNQCLSA-N 256.301 3.191 30 1 CGEF Cc1ccc(/C=N/Nc2cnc3ccccc3n2)cc1 103257972 ODVRTCXPEHOMFH-VCHYOVAHSA-N 262.316 3.384 30 1 CGEF C=C[C@@H](O)C#CC#CCC[C@@H](O)CCCCCCC 2356755117 IDVAIKQEWDUHIJ-SJORKVTESA-N 262.393 3.042 30 1 CGEF CC(C)C1=CC(=O)C2=C3NC(=O)C4=C3[C@@](C)(CC=C12)CCC4 2356861761 UMXRMRDYHWWXEV-LJQANCHMSA-N 295.382 3.352 30 1 CGEF CC1(C)C[C@H]2[C@@H](/C1=N/O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1O 195481920 JZXXWJSJLIKBEU-CSODUHGOSA-N 251.370 3.050 30 1 CGEF C=C(C(=O)O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCCC(=C)[C@@H]2C1 85849529 XWMQVMSNUBGDNJ-JKQORVJESA-N 292.375 3.332 30 1 CGEF C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\C)CC[C@@H]12 238746851 FLQRNFRKTCFXQT-ZZCLTNFFSA-N 290.359 3.094 30 1 CGEF C=C(C)C[C@H](OCN1C=CN(C)/C1=C/N=O)C(=C)C 140602097 VFHDYZMLOQOABY-GFAPJHNFSA-N 263.341 3.155 30 1 CGEF COC(=O)/C=C1\CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O 238781688 CJQOKVDQHHONIF-LGIZYANISA-N 264.365 3.281 30 1 CGEF N#Cc1cccc2c1-c1ccccc1[C@]2(O)C(F)(F)F 143473601 HFDOWBBCGIPRSB-CQSZACIVSA-N 275.229 3.337 30 1 CGEF C=C1CC/C=C(\C(=O)O)C[C@H](OC(C)=O)[C@H]2[C@H]1CC2(C)C 238748409 VOKSPRWKHJDPFK-DRZKQWGRSA-N 292.375 3.332 30 1 CGEF Cc1ccoc1C(=O)c1coc2cc(C#N)ccc12 587277978 JPHLRXWPWQPEJJ-UHFFFAOYSA-N 251.241 3.437 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3c(Cl)ncnc3[nH]2)cc1 587967613 OXYKMDUGSLOUQX-SREVYHEPSA-N 298.733 3.211 30 1 CGEF C=CCOc1ccc([C@]2(C)NCCc3c(C)ccnc32)cc1 963069507 NBSMNXXXPCMVQR-IBGZPJMESA-N 294.398 3.364 30 1 CGEF CCC=C(C)C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2356825110 HMWKNWMAOQBCLM-UHFFFAOYSA-N 278.268 3.257 30 1 CGEF Cn1c2c(c3ccc(O)cc31)CCC1=CC(=O)CC[C@]12C 40564053 RFBMLKSASPSVGM-GOSISDBHSA-N 281.355 3.377 30 1 CGEF CCCCCCCC/C=C\C#CC#CC(=O)CCO 238732683 PESCWEPVCFEBQS-KTKRTIGZSA-N 260.377 3.252 30 1 CGEF Cc1ccc(O)c(/C=C2\Oc3ccccc3C2=O)c1 95578147 RRDQBYVHAAPMEX-DHDCSXOGSA-N 252.269 3.317 30 1 CGEF CCCCCCCCCCCN1N=C[C@@H]2C(N)=NC=N[C@H]21 299805926 DLJYXZHFTKHNLD-ZBFHGGJFSA-N 291.443 3.160 30 1 CGEF C[C@]12CCCC(=O)[C@@H]1CCC(=Cc1ccco1)C2=O 1857626417 GOUKRNDHUMHFTR-BBRMVZONSA-N 258.317 3.401 30 1 CGEF CC(C)COc1cn(-c2ccc(C(=O)O)cc2)cc1C#N 200829634 RHLFLZIIFJFIOZ-UHFFFAOYSA-N 284.315 3.082 30 1 CGEF CCCC(=O)OC[C@H]1O[C@H](CC2=CCCCC2)C=CC1=O 27764766 YYCYQOOOIPUAIO-GOEBONIOSA-N 292.375 3.113 30 1 CGEF C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)CCCC(C)=C2[C@H]1O 2356573963 IAZFTGJFUYMIBY-OTRWWLKZSA-N 278.392 3.382 30 1 CGEF C=C(C)[C@@H]1CC(=O)c2cc(Cl)ccc2N1C(=O)OC 40865833 HCSVIHXRJPAKNE-LBPRGKRZSA-N 279.723 3.444 30 1 CGEF N#C[C@H](Cc1ccc(O)c(CCF)c1)c1ccc(O)cc1 40379144 RMCKKQOCBFYPLD-HNNXBMFYSA-N 285.318 3.460 30 1 CGEF Cc1cncc2nc(CSc3ccccc3C#N)[nH]c12 586964482 FONFCSNYGSZVMG-UHFFFAOYSA-N 280.356 3.430 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2cc(O)[nH]c2c1 587910376 XMULKFSPRKYIKE-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF N#Cc1ccc2nc(COc3ccc(F)cc3)[nH]c2c1 587169453 WRJCEKZXGPZKNT-UHFFFAOYSA-N 267.263 3.153 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3cccc(O)c3[nH]2)cc1 587966599 WSODTJUQFDIVGA-MDZDMXLPSA-N 278.311 3.473 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)=O)nc1 587908422 VBCTZNVCWYRHFR-UHFFFAOYSA-N 285.730 3.346 30 1 CGEF COc1ccc(Cl)cc1C#Cc1[nH]nc2ccc(N)cc12 587913621 ZDRUIGJJEXBNKF-UHFFFAOYSA-N 297.745 3.207 30 1 CGEF N#Cc1ncc(-c2nc3cccc(Cl)c3[nH]2)s1 587021472 OBJKCNVZLVUFPM-UHFFFAOYSA-N 260.709 3.211 30 1 CGEF COc1cc(C#Cc2cc(Cl)ccc2OC)ccc1N 587902425 UFTWEMAZIAUJQZ-UHFFFAOYSA-N 287.746 3.339 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nc(C)n2ccncc12 587910686 NNSGWNTZVSENIW-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF N#C[C@H]1CCC/C1=C(\F)CNCCc1ccccc1 13611653 GCOPYUCWANNAMT-HDUPEWFZSA-N 258.340 3.366 30 1 CGEF C=C(C)[C@@H]1CC=C(C)[C@H](OC(C)=O)CCC2=C[C@@H]1OC2=O 1857556234 SFXDUXASZFOVAJ-XHSDSOJGSA-N 290.359 3.092 30 1 CGEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1conc1C 1857762132 KSUPUOFVVYLGKD-GZURTZSOSA-N 285.347 3.446 30 1 CGEF CCOC(=O)Nc1[nH]cc(-c2ccccc2)c1C#N 1858311 LFNHGADCOOVAMU-UHFFFAOYSA-N 255.277 3.122 30 1 CGEF C=CCc1cc(O)c(O)cc1CC=Cc1ccc(O)c(O)c1 2356409676 PGHBBIGTSOOJFR-UHFFFAOYSA-N 298.338 3.493 30 1 CGEF COc1cccc(/C=N\C=N/c2cccc(OC)c2)c1 102526101 CWHVUMNEZIBZFC-WHYMJUELSA-N 268.316 3.483 30 1 CGEF C=C1CC[C@@H](O)C(C)(C)[C@@H]1CCC(C)=CC(=O)OC 2356564412 NKICMFACZOJHJC-ZIAGYGMSSA-N 266.381 3.239 30 1 CGEF COc1ccc(/C=C/C(=O)c2c(O)cccc2O)cc1 34112021 LUKXMYDKUCDMRK-JXMROGBWSA-N 270.284 3.003 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@@]23O[C@@H]2CC[C@H](C)[C@@]3(C)C1 238739075 SLDBNJJBJWLKNM-LTDFUNFTSA-N 250.338 3.001 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncn2ccccc12 587913293 NPKURBCXPTUTKE-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3cccnc3[nH]2)cc1 587965088 GUPGAJAVFYVKBL-HJWRWDBZSA-N 263.300 3.162 30 1 CGEF CC#CCCCCCCCc1nc2c(N)ccnc2[nH]1 587957394 ZFRDLBYLBJRWOF-UHFFFAOYSA-N 270.380 3.447 30 1 CGEF CCCCCCCc1cccc(N2CCNCC2)n1 43649783 WLEGURJZOPKGFU-UHFFFAOYSA-N 261.413 3.004 30 1 CGEF CC[N+](C)(CC)CC(=O)OC[C@@H]1[C@@H](C)CC(C)=C[C@H]1C 1772094 XPZFSIWXSZKPNH-PMPSAXMXSA-N 282.448 3.254 30 1 CGEF C=C1[C@H]2[C@H](CO)C[C@@H]([C@H]2OC)[C@@]1(C)C1CCCCC1 2356425276 BUZSFIAFFAVTBJ-ZZTPXLKCSA-N 264.409 3.402 30 1 CGEF C=C[C@@](C)(O)CCC=C(C)COC(=O)[C@@H](C)CC 2356735033 QYTRSCHUUMFPIG-DZGCQCFKSA-N 254.370 3.239 30 1 CGEF COc1ccc(C=CC(=O)c2ccc(O)cc2)c(O)c1 2356756256 LOUBKMCKRZABQN-UHFFFAOYSA-N 270.284 3.003 30 1 CGEF C=CB(Oc1cccc2cccnc12)c1cccc(C#N)c1 195186432 XYUPZCJAWFHKMG-UHFFFAOYSA-N 284.127 3.109 30 1 CGEF C/C(=N\O)c1ccc2nc(-c3ccccc3)[nH]c2c1 84729998 MUXMRRRXQPBARP-VCHYOVAHSA-N 251.289 3.428 30 1 CGEF Brc1ccc2nc(C#Cc3ccccc3)[nH]c2n1 587953679 QAUNJMFBAIIBFE-UHFFFAOYSA-N 298.143 3.120 30 1 CGEF O=C1CCCCC(=O)C1=CSc1ccccc1[N+](=O)[O-] 1857594069 JGBCXYBPWLDZGN-UHFFFAOYSA-N 291.328 3.283 30 1 CGEF CCCCCCCCc1cn(CCC(=O)OCC)nn1 1772582760 HXFWYURODNLKTF-UHFFFAOYSA-N 281.400 3.134 30 1 CGEF C[C@H]1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100452977 SDOLIJFTCFQHDR-YANUDECOSA-N 292.295 3.481 30 1 CGEF COc1cccc(OC)c1/C=C1\Oc2cccc(O)c2C1=O 72105394 ULJFSMZBRTUWFI-DHDCSXOGSA-N 298.294 3.026 30 1 CGEF C#Cc1cccc(-c2nc3ccc(Cl)nc3[nH]2)c1 586880688 PZEOWJDTFAQJKW-UHFFFAOYSA-N 253.692 3.260 30 1 CGEF COc1c2c(c(OC)c3ccccc13)C(=O)C(C)=CC2=O 15119298 CGKURDDUNHIEID-UHFFFAOYSA-N 282.295 3.182 30 1 CGEF C=CCn1cc(CC/N=C2/CCCN2C)c2ccccc21 100827335 PYZBOQGCLMSGAV-HNENSFHCSA-N 281.403 3.494 30 1 CGEF CO/N=C(\c1ccc(C(F)(F)F)cc1)c1cccnc1 73413448 KXWVAZYHMJVRRN-CPNJWEJPSA-N 280.249 3.499 30 1 CGEF COc1ccc(/C=C/C(=O)c2cccc(N)c2)cc1OC 49072992 RJUPMLNEBIRPNN-SOFGYWHQSA-N 283.327 3.182 30 1 CGEF FC(F)(F)c1ccccc1/C=N/O[C@H]1CN2CCC1CC2 95589061 RGSDOTDOOLQAIP-FRSZACSASA-N 298.308 3.150 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2cncc(C)n12 587912323 LNMRASQAECZWIA-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF C=CCCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 13835860 CJSCRZQGMXCHFS-MORSLUCNSA-N 271.404 3.493 30 1 CGEF O=[N+]([O-])c1ccccc1C=CC=NN=Cc1ccccc1O 1857626325 WFEUZFKDNXQCNF-UHFFFAOYSA-N 295.298 3.419 30 1 CGEF N#Cc1cccc(-c2cncnc2NCc2cccnc2)c1 4258337 HMMDLONVVLGXEV-UHFFFAOYSA-N 287.326 3.022 30 1 CGEF C=CCn1cc(-c2nc3c[nH]n([C@@H](C)CCC)c-3n2)c(C)n1 103584652 LJBSYXOYXVRWPO-NSHDSACASA-N 298.394 3.430 30 1 CGEF C=C1C[C@@]23C[C@H]4[C@@H]5[C@]6(C)CCC[C@@]57[C@H]2C(=O)[C@H]1C[C@H]3[C@H]7N4C6 103586149 GDZKAQWKAOPGBO-FKQGFXJISA-N 295.426 3.031 30 1 CGEF biogenic,in-vitro CCCC[C@@H](N)c1cc(-c2ccccc2O)nc(N)c1C#N 28347196 NTAHTPBAKPQOHK-CQSZACIVSA-N 296.374 3.098 30 1 CGEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1COC2=O 26579960 WWVGOVDLTMQAQT-YONAWACDSA-N 286.371 3.057 30 1 CGEF C=CC=C[C@@H]1[C@H](O)CCC[C@@]12CCC[C@H](CC=C)N2 2356668336 NDUJMZYUYZWLLS-HZMVEIRTSA-N 261.409 3.347 30 1 CGEF C=C[C@@H](O)C#CC#CC[C@H](O)CCCCCCCC 85831992 WNSUMUNACHNURC-IAGOWNOFSA-N 262.393 3.042 30 1 CGEF endogenous,in-man CNCCC[C@@]1(c2ccccc2)OCc2cc(C#N)ccc21 40974339 CMINFVGCVRRRQQ-IBGZPJMESA-N 292.382 3.332 30 1 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)CCC/C2=N/O 101357830 NZMJAKGFPHIXFT-SDXDJHTJSA-N 265.316 3.078 30 1 CGEF COc1ccc2c(c1)CCC(=O)/C2=C/c1cccc(O)c1 103068772 APQBEHMEUUFRJA-LICLKQGHSA-N 280.323 3.457 30 1 CGEF O=C1[C@@H](c2ccccc2)Oc2c(Cl)cccc2N1O 103222629 RZLBNAANTOWJBH-GFCCVEGCSA-N 275.691 3.196 30 1 CGEF Cc1cc2[nH]c3c(C#N)c4c(c(=O)n3c2cc1C)CCCC4 102978415 BJHFPDNBYNUTEB-UHFFFAOYSA-N 291.354 3.148 30 1 CGEF C=C(C)[C@H](C)C[C@H](O)C(C)=CCCC1=CC(=O)OC1 2356577765 PRBBTMOZJSVGSU-HIFRSBDPSA-N 264.365 3.159 30 1 CGEF Nc1ccccc1C#C/C=C\C#Cc1ccccc1F 40876384 AFNOGZGAZZYSRQ-UPHRSURJSA-N 261.299 3.367 30 1 CGEF O=C(CCc1ccc(Cc2ccccc2)cc1)OC[C@@H]1CO1 84617590 ASZRLADWUPGGIS-SFHVURJKSA-N 296.366 3.152 30 1 CGEF C=CCOc1ccc(Cl)c(F)c1[C@H]1C[C@H]1CN 653704157 CKXYVEKDUJIGCW-IUCAKERBSA-N 255.720 3.106 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(CO)c1 587904742 VUFSHPJXBAHYLZ-UHFFFAOYSA-N 272.731 3.241 30 1 CGEF C/N=C(\S)[C@]1(c2cccnc2)CCCCS1 13651035 SBWUJGPHNXIUAV-GFCCVEGCSA-N 252.408 3.152 30 1 CGEF C=C(CCC)C(=O)c1ccc(OCC(=O)OC)c(C)c1C 28713773 BTHQNXDPZAHVKM-UHFFFAOYSA-N 290.359 3.394 30 1 CGEF Cc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1 26014585 LRQJJTMDWSFCAA-UHFFFAOYSA-N 298.729 3.332 30 1 CGEF C/C(C#Cc1ccc(C)cc1)=C/CO/N=C1\CN2CC[C@@H]1C2 27717915 XUFIACFPXOFBTM-QLUQIWGHSA-N 294.398 3.001 30 1 CGEF CCc1cc(/C=N/c2ccc3c(c2)OCCO3)c(O)cc1O 72118418 CKICRPOAFWWYHW-VCHYOVAHSA-N 299.326 3.182 30 1 CGEF C=C1C[C@H](OC(C)=O)C[C@]2(C)CC[C@@H]([C@H](C)C(=O)O)C[C@H]12 238741141 OJOSCHZULYOWHY-MSJOGUNTSA-N 294.391 3.411 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3cccc(O)c3[nH]2)cc1 587966596 WSODTJUQFDIVGA-KTKRTIGZSA-N 278.311 3.473 30 1 CGEF C=CCC(C)(C)c1nc2cc(Cl)nc(C#N)c2[nH]1 587954550 ZRPFSDFOTRYDKB-UHFFFAOYSA-N 260.728 3.337 30 1 CGEF Cc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(F)c1 587146319 IIXOZHSYENHFGW-UHFFFAOYSA-N 276.274 3.421 30 1 CGEF COc1cccc(C#Cc2cc(Cl)ccc2OC)n1 587910517 FOVHJKORPBLZPU-UHFFFAOYSA-N 273.719 3.152 30 1 CGEF C=CCn1cc([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)cn1 963099208 AANLNTFZERZMSN-MAUKXSAKSA-N 297.377 3.318 30 1 CGEF CC(=O)/C=C/c1cnc(C)c2c1COC1(CCCC1)O2 1857774491 YEBVQZSBRXQAQC-AATRIKPKSA-N 273.332 3.172 30 1 CGEF C=C[C@H](O)C#CC#CC/C=C\CCCCCCCCO 14616224 ODKNULFBMLGPHW-SUZKBHRPSA-N 274.404 3.209 30 1 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=O)N2 26282751 JMUPKDBUVCZLQS-UHFFFAOYSA-N 281.315 3.361 30 1 CGEF N#Cc1ccc2c(C(=O)c3ccc4nonc4c3)coc2c1 587277981 JUTRSXHMEXRVKT-UHFFFAOYSA-N 289.250 3.072 30 1 CGEF C[C@H](C#N)c1cccc(-c2nc3cnc(Cl)[nH]c-3n2)c1 587187180 DJVOEKGJZDHSRD-MRVPVSSYSA-N 283.722 3.252 30 1 CGEF O=C(O)c1cccc(/C=N/Oc2cc(F)cc(F)c2)c1 13611119 FDHPKGULTACLKF-CAOOACKPSA-N 277.226 3.076 30 1 CGEF COc1ccc(C#Cc2ccc([C@@H](C)NC(C)=O)cc2)cc1 169706228 ONYGEDFXRNZSFB-CQSZACIVSA-N 293.366 3.292 30 1 CGEF C=C[C@H](O)C#CC#CC=CC(=O)CCCCCCC 2356497818 AFUQAPHNMDMRRM-INIZCTEOSA-N 258.361 3.026 30 1 CGEF CCOC(=O)[C@H]1CCC2(C=CC(=O)C=C2)c2ccccc21 71297027 VTBBDKHLCPLYST-HNNXBMFYSA-N 282.339 3.060 30 1 CGEF N#CCc1c(-c2ccco2)[nH]c2c(C(=O)O)cccc12 587637775 IJLKVDABRSXVBQ-UHFFFAOYSA-N 266.256 3.192 30 1 CGEF Brc1cnc2[nH]c(C#Cc3ccccc3)nc2c1 587952880 BMVPHROFPNECSS-UHFFFAOYSA-N 298.143 3.120 30 1 CGEF C[C@H]1C[C@@](O)(C#Cc2cccc3ccccc23)[C@H](C)CN1C 5276268 UATGXLFLKRXZBK-GUXCAODWSA-N 293.410 3.283 30 1 CGEF C=C[C@@]1(c2ccccc2Cl)N/C(=C/OCC)CO1 1624899 ZASZRIRZCRMUMT-CFRMROPGSA-N 265.740 3.177 30 1 CGEF N#C[C@H](c1ccc(O)cc1)[C@@H](C#N)c1cccc(O)c1 13470339 BADKZHZZWRDDGZ-CVEARBPZSA-N 264.284 3.012 30 1 CGEF C[C@]1(CCCCCCC(=O)NO)Cc2ccccc2C1=O 28824199 QDEDYPNNNDUXAC-KRWDZBQOSA-N 289.375 3.278 30 1 CGEF CCCCCC[C@H]1C(=O)N(O)C(=O)c2ccccc21 66065914 LEANBBGZZYYHQO-GFCCVEGCSA-N 261.321 3.112 30 1 CGEF N#Cc1ccc2[nH]c3c(c2c1)CCC[C@@]3(O)C(F)(F)F 64548857 DZMHVXDYRBLHFR-ZDUSSCGKSA-N 280.249 3.126 30 1 CGEF COC(=O)CCCCCCCC#CCCCCO 40834762 VZHKBKIDGNLDHW-UHFFFAOYSA-N 254.370 3.056 30 1 CGEF N#Cc1ncc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)s1 587022185 ONNUYOYZYQACHU-UHFFFAOYSA-N 298.224 3.114 30 1 CGEF C#CCOc1ccc(-c2nc3cc4[nH]ncc4cc3[nH]2)cc1 587564435 SGZBZMAECMQJPZ-UHFFFAOYSA-N 288.310 3.118 30 1 CGEF CC=C(CC)C1=C(CC(CC)CC)C(=O)[C@@](O)([C@@H](C)O)O1 2356325596 PQBMCFDITKPAFG-PIGZYNQJSA-N 296.407 3.092 30 1 CGEF Cc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1 26016418 MRTAYCXQNFYZKA-UHFFFAOYSA-N 298.729 3.332 30 1 CGEF N#Cc1c2ccccc2[n+]([O-])n1-c1ccc2ccccc2c1 66251139 HISDYSGPQFRCTQ-UHFFFAOYSA-N 285.306 3.289 30 1 CGEF O=C(C=CCCc1ccccc1)[C@H](O)Cc1ccccc1 2356655104 XNHFFOOEDDLOJY-LJQANCHMSA-N 280.367 3.348 30 1 CGEF O=C(/C=C/c1ccncc1F)/C=C/c1ccncc1F 473111597 ANIITSNNZLFORD-ZPUQHVIOSA-N 272.254 3.051 30 1 CGEF C=C1CC[C@H](C(C)(C)OC(C)=O)C[C@@H]2[C@H]1CC[C@@]2(C)O 15265105 BVCFBFNQCMEHNS-LJIGWXMPSA-N 280.408 3.462 30 1 CGEF O=C1C(=O)c2ccccc2C2=C1CCC1(CCCC1)O2 28094565 LAZRBHRYUSKPGR-UHFFFAOYSA-N 268.312 3.286 30 1 CGEF CC(=O)C=C1CC(C)(C)C[C@]12OC(=O)CC[C@@H]2C 2356700841 IBQIHYCIZUNKBO-ZUZCIYMTSA-N 250.338 3.034 30 1 CGEF O=Cc1[nH]c2ccccc2c1C#Cc1ccsc1 36388870 PZXCAQYAFXHLMV-UHFFFAOYSA-N 251.310 3.442 30 3 CGEF C=C(C)C(=O)c1ccc(OCc2nc(C)no2)cc1Cl 45257877 RXOLXUVYYMOCSR-UHFFFAOYSA-N 292.722 3.369 30 1 CGEF Cc1nn(C)cc1/C=C/C(=O)c1coc2cc(C#N)ccc12 587278506 HWIKRDACVJHSEL-GQCTYLIASA-N 291.310 3.243 30 1 CGEF CNc1cc(C#Cc2cc(Cl)ccc2OC)ccc1N 587902027 FXWSSCFBLGUUBU-UHFFFAOYSA-N 286.762 3.372 30 1 CGEF COc1cc2nc(-c3ccc(C#N)c(F)c3)[nH]c2cc1F 587142790 DDKAYFYMXIFCHA-UHFFFAOYSA-N 285.253 3.388 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nccc(C=O)c1F 587916185 FDIKLYHHEBUUGZ-UHFFFAOYSA-N 289.693 3.095 30 1 CGEF Cn1cc(C(=O)/C(Cl)=C(\Cl)C(=O)O)c2ccccc21 1669594 DWFOLCNMMIPOQT-ZHACJKMWSA-N 298.125 3.135 30 1 CGEF N#Cc1ccc(Cc2onc3c2C(=O)C[C@@H](C2CC2)C3)cc1 1857647058 YAKQCAMRZKXCTC-AWEZNQCLSA-N 292.338 3.292 30 1 CGEF Cc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1 3071939 KKEYYQRJKXNWEE-MHWRWJLKSA-N 285.372 3.021 30 1 CGEF CC(=O)O[C@@H](C)c1cc(C)c(/N=C/N(C)C)c(C)c1 100800569 OBFFTLSSYKNWGI-RGZVIEDOSA-N 262.353 3.149 30 1 CGEF N#Cc1cnn2c1N=C1CCCC(O)=C1[C@H]2c1ccccc1 103682103 ITTJQZRLNJAIQM-MRXNPFEDSA-N 290.326 3.426 30 1 CGEF CC1=CC(=O)C[C@@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC(=O)O 38257089 MJDNZVAXLBRIKN-YONQAEKCSA-N 264.365 3.439 30 1 CGEF COc1ccc(O)c2c1C(=O)C=C(CCC=C(C)C)C2=O 49113630 DOQSBOUHOPLRMV-UHFFFAOYSA-N 286.327 3.453 30 1 CGEF N#Cc1c(-c2ccc(O)cc2)cc(-c2ccco2)nc1N 40874983 JTWDMUSVRPDKBP-UHFFFAOYSA-N 277.283 3.168 30 1 CGEF C=C[C@@](C)(O)C[C@@H](/C=C(\C)CC(=O)C=C(C)C)OC(C)=O 198649933 AXXJTACQKRRZET-WCEBEWAISA-N 294.391 3.117 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(Br)c(F)cc2[nH]1 587258068 XDTQGQUUZFIPAC-GFCCVEGCSA-N 298.159 3.215 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=N)N)c1 587904864 ANPVOZBPRHPPIA-UHFFFAOYSA-N 299.761 3.054 30 1 CGEF C=CCCCCCS(=O)(=O)/C=C/c1ccc(O)c(O)c1 1857607407 IEPAESCXSPZRSR-PKNBQFBNSA-N 296.388 3.230 30 1 CGEF Cc1cccc(-c2nnc(S)n2/N=C\c2ccco2)c1 13108982 ZKLNVNFJFOJFNL-DHDCSXOGSA-N 284.344 3.017 30 1 CGEF CC#Cc1ccc(-c2ccc(C(=O)CO)s2)s1 13307088 SZHJGTIWJLCSCZ-UHFFFAOYSA-N 262.355 3.023 30 1 CGEF C#CCN(CC#C)C12C[C@@H]3CC(C[C@@H](C1)c1ccccc13)O2 101924123 IPRWMJMWIIKDBT-ZRDSACAASA-N 291.394 3.105 30 1 CGEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)OC 2356523131 IPTFNKWEUGPSTE-CNRIWFPOSA-N 264.365 3.090 30 1 CGEF CC(C)[C@]1(C)O/C(=N/C2CCCCCC2)N=C1O 28823980 BHQAPEMYHALQKW-AWEZNQCLSA-N 252.358 3.467 30 1 CGEF C=CC[C@]1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21 35838085 VYYVCKMHOOZGSL-KRWDZBQOSA-N 280.327 3.193 30 1 CGEF N[C@H]1CCc2ccccc2/C(=C/c2ccccc2)C1=O 95566045 LLPUGHKEWRHKIU-WBILKINKSA-N 263.340 3.070 30 1 CGEF CCCC[C@@H](C=O)NC(=O)OCCCc1ccccc1 27091529 IOTYSOARJYITCT-HNNXBMFYSA-N 277.364 3.103 30 1 CGEF CCOC(/C=C/c1ccccc1)=C1C(=O)C(C)=C(C)C1=O 43544056 DYPWGLWRVJEOCL-ZHACJKMWSA-N 282.339 3.479 30 1 CGEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)co1 587910255 RSWNQXXADQHGPD-UHFFFAOYSA-N 290.702 3.128 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1O 587901207 XCBFYTGYUMKKHW-UHFFFAOYSA-N 286.714 3.267 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c[nH]cc(Cl)c1=N 587908443 VUFRWSFRIZAOST-UHFFFAOYSA-N 293.153 3.209 30 1 CGEF C=CC[C@@]1(O)C=CC[C@H]2[C@@H]3[C@H]4[C@@H](OC(C)(C)C)[C@H]2[C@H]1[C@H]34 169299246 VYCVHKJEURGJOS-JJERSQOWSA-N 274.404 3.175 30 1 CGEF CC1=C2C=C[C@@]34C[C@@](C)(CC[C@H]3[C@@]2(C)CCC1=O)C(=O)O4 2356745169 IDZFHPGGTPUPGD-XOYOTBSWSA-N 286.371 3.344 30 1 CGEF N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCOCC4)C3)c2c1 38684188 HBLFIZWSFUABEH-GJZGRUSLSA-N 295.386 3.008 30 1 CGEF CC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccc(O)c(O)c1)=CC2=O 96931818 YNGFLSBWLRHNBO-ZTGIWPAFSA-N 270.328 3.282 30 1 CGEF O=[N+]([O-])c1cccc2c(C#Cc3ccccc3)cc(O)nc12 299859270 FRUFQMOGBBLNCA-UHFFFAOYSA-N 290.278 3.248 30 1 CGEF N#Cc1ccc(C2OC[C@H]3CC=CC[C@@H]3CO2)cc1 1629200 CMALIMURPNBRHI-HUUCEWRRSA-N 255.317 3.186 30 1 CGEF C=C1CC[C@H](C(C)C)C=CC(=O)CC[C@@H]1OC(C)=O 2356483233 ZZBZHEMGDLGNDY-HOCLYGCPSA-N 264.365 3.446 30 1 CGEF COc1ccc([C@H](O)/C2=C/C#CCCCCC#C2)cc1 27867819 FACKIHDCFSMMMU-SPQRHKFCSA-N 266.340 3.236 30 1 CGEF COC(=O)C(C)=C1C[C@@]2(C)C(=CC1=O)CCC[C@H]2C 2356600772 YDUXRLWUHAYUAW-QLJPJBMISA-N 262.349 3.201 30 1 CGEF CC[C@@H]1OC(=O)CCCCC=C[C@H]2[C@H]3O[C@H]3C[C@@H]2[C@H]2C[C@@H]12 2356820113 FIICQHIPIFWHRY-SPUCZIPLSA-N 290.403 3.478 30 1 CGEF CCN(CC)CCN=C(C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C 2356874689 YYDMVSQWFLSTSH-DOMZBBRYSA-N 264.413 3.277 30 1 CGEF O=C1C(=CNNc2cccc(Cl)c2)C(=O)c2ccccc21 49784595 DSDJMWQDGOSQAK-UHFFFAOYSA-N 298.729 3.220 30 1 CGEF N#Cc1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1 587279334 GJFFWFOLNKYULU-UHFFFAOYSA-N 292.250 3.444 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3cc(F)cnc3[nH]2)cc1 587964755 BZQLTIJTKUSHRT-VOTSOKGWSA-N 281.290 3.302 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(F)nc1F 587917569 LXFACHGIBZZCDQ-UHFFFAOYSA-N 279.673 3.422 30 1 CGEF CCCC#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21 5837194 NLBHWSLHIILXLM-ZDUSSCGKSA-N 298.264 3.392 30 1 CGEF CCCc1cnc(C(=O)/C=C/c2ccc(N(C)C)cc2)cn1 5839212 RADPDBWPCSONNP-DHZHZOJOSA-N 295.386 3.391 30 1 CGEF C=CC[C@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24O3 169320402 BXVRBVRWCCGRRI-QUEOHHOLSA-N 292.375 3.020 30 1 CGEF C[C@@H]1/C(=N/N)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169314564 WMICHCVBIKKMHS-NYRYAACUSA-N 279.387 3.413 30 1 CGEF N#CCn1c(-c2ccccc2Cl)nc2ccccc2c1=O 106433 FOJKCWLINCGZLL-UHFFFAOYSA-N 295.729 3.240 30 1 CGEF Cc1cccc(/N=C2/NC(=O)/C(=C/c3ccccn3)S2)c1 103179527 MECKOIBLJAFWKY-UVTDQMKNSA-N 295.367 3.282 30 1 CGEF C=C1CC[C@H](C)[C@]2(C)CC[C@](O)(C(C)C)[C@@H](O)[C@@H]12 2356654784 KDUBJQBWFTZYBO-QRJUGERDSA-N 252.398 3.137 30 1 CGEF C=C[C@@]1(C)CC[C@@](C)([C@H](C)C(=O)/C=C/C(C)(C)O)O1 38679823 IYHIOPKYJASMTA-FCCIAFAISA-N 266.381 3.033 30 1 CGEF C=C(C)C[C@@H](OCN1C=CN(C)/C1=C/N=O)C(=C)C 140602259 VFHDYZMLOQOABY-CKXDQPNJSA-N 263.341 3.155 30 1 CGEF COc1ccc(-c2ccc(O)c(/C(C)=N/O)c2)cc1F 299868923 SSFRCXFUDPKWAU-RQZCQDPDSA-N 275.279 3.405 30 1 CGEF N#CCc1c(-c2cccnc2)[nH]c2cccc(F)c12 587636657 BNVOPYVSJVDIKX-UHFFFAOYSA-N 251.264 3.435 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(=N)[nH][nH]c2c1 587907750 TVVVRODVHJFMBX-UHFFFAOYSA-N 297.745 3.037 30 1 CGEF N#Cc1cccc(C(=O)c2coc3cc(C#N)ccc23)c1 587278785 LBXWUJWWCDLSNS-UHFFFAOYSA-N 272.263 3.407 30 1 CGEF COc1ccc([C@@H](O)/C2=C/C#CCCCCC#C2)cc1 27867810 FACKIHDCFSMMMU-KAPURRDVSA-N 266.340 3.236 30 1 CGEF C[C@@H](NC(=O)[C@@]1(C#N)CC1(C)C)c1ccc(Cl)cc1 103181056 LQEKOFCNJOODKK-BMIGLBTASA-N 276.767 3.457 30 1 CGEF Cc1cccc(NC(=O)COc2cccc(/C=N/O)c2)c1C 101704473 NHLZEWWNPUCYQK-VCHYOVAHSA-N 298.342 3.129 30 1 CGEF CCCCCCC[C@@]1(c2ccccc2)NC(=O)NC1=O 34804580 UKJJKBMGJSMVEV-INIZCTEOSA-N 274.364 3.082 30 1 CGEF in-vivo Cc1c([C@@H](C#N)c2ccccc2)nc(SC(C)C)[nH]c1=O 40753939 GVKRFZCPICHXHG-ZDUSSCGKSA-N 299.399 3.234 30 1 CGEF CC1(C)CCC2=C(O1)[C@@]1(CO1)C1=C(CCCC1)C2=O 84689536 HYEFCMHBKILXLK-MRXNPFEDSA-N 260.333 3.052 30 1 CGEF Cc1cccc2c1nnc1c3ccccc3c(C#N)n21 148416269 WBDLXXNVFNQWBH-UHFFFAOYSA-N 258.284 3.216 30 1 CGEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@@H]2C 238764991 SSNRBHZIHVCWJI-NORZTCDRSA-N 262.349 3.057 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1O 587901592 JVOZKXQDOWKODF-UHFFFAOYSA-N 273.719 3.036 30 1 CGEF COc1nc(C#Cc2cc(Cl)ccc2OC)cs1 587921324 ZREVRLSIZHXMAS-UHFFFAOYSA-N 279.748 3.214 30 1 CGEF O=C(/C=C\N(O)CCc1ccccc1)c1ccc(F)cc1 27326135 KIAVJOXMWVVZJL-QBFSEMIESA-N 285.318 3.456 30 1 CGEF CC(C(=O)c1ccc(O)cc1)=C(C)C(=O)c1ccc(O)cc1 2356557381 MEZXYSSUYJRMBP-UHFFFAOYSA-N 296.322 3.500 30 1 CGEF C[C@H](C(=O)O)c1ccc([C@@H]2CCC/C(=N\O)C2)cc1 31297700 IQPPOXSMSDPZKU-HROJQTLVSA-N 261.321 3.363 30 1 CGEF in-vitro COc1ccc(Cl)cc1C#Cc1noc(C)c1C 587912123 GUDZETWFTVILLC-UHFFFAOYSA-N 261.708 3.353 30 1 CGEF O/N=C(/c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1 13813125 BSVJVOYGJXNOED-KNTRCKAVSA-N 285.347 3.010 30 1 CGEF CCO[C@H]1OC(O)=C(Cl)/C1=N\c1ccc(C)cc1 102681356 DYOZRFUOFSGYRU-JMRXEAOASA-N 267.712 3.426 30 1 CGEF CCCCCCCCCC[C@@H]1O[C@]2(C=CC(=O)O2)[C@@H]1O 2356413748 AEEYJFJPOLFDCE-IMJJTQAJSA-N 282.380 3.086 30 1 CGEF CNCCN=C1c2ccccc2[C@@H]2C[C@H]2c2ccccc21 27087614 HFTQXFBRFZPMFQ-ROUUACIJSA-N 276.383 3.328 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C)c(N)c1 587909396 QQICNVHAVSRVDF-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF C=CCC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444578 DWVVQAQSCPIBOY-MLGOLLRUSA-N 258.317 3.168 30 1 CGEF C=CCC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444579 DWVVQAQSCPIBOY-WBMJQRKESA-N 258.317 3.168 30 1 CGEF COc1c(F)cc(-c2nc3ccc(C#N)cc3[nH]2)cc1F 587134744 MCPHRLKCNKXEPR-UHFFFAOYSA-N 285.253 3.388 30 1 CGEF O=C(/C=C/c1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1 7135677 RDFUQVBQTAHNQR-MDZDMXLPSA-N 293.282 3.367 30 1 CGEF N#Cc1ccc(Sc2cccc(N)c2C#N)cc1 5932911 IYASOLYZZFTVGV-UHFFFAOYSA-N 251.314 3.163 30 1 CGEF CN(C)CC/N=C1\c2ccccc2CNc2ccccc21 27081087 WGOKOLUFSWWNCB-VHEBQXMUSA-N 279.387 3.011 30 1 CGEF N=C(S)N/N=C/c1ccc(Oc2ccc(F)cc2)cc1 27317358 NSFMULMLEMMIOY-RQZCQDPDSA-N 289.335 3.406 30 1 CGEF CC[C@@H](C#Cc1ccccc1)OCN1C=CN(C)/C1=C\N=O 136046479 CWSPJRWQGMZCRK-YKBBIGDRSA-N 297.358 3.075 30 1 CGEF CC(C)(C)c1c(CC#N)[nH]c2cc([N+](=O)[O-])ccc12 587647476 YZZMPFQEVZHVKR-UHFFFAOYSA-N 257.293 3.440 30 1 CGEF N#CCCCCC#CC#CC#CCCCCCC=O 1857563294 ICEBSFZQPYXLHJ-UHFFFAOYSA-N 253.345 3.230 30 1 CGEF CC(C)=C1C[C@@]2(C)C(=CC(=O)O[C@@H]2c2ccoc2)C1=O 2356429455 VOSHSFQHIAVTDA-CVEARBPZSA-N 272.300 3.119 30 1 CGEF C#CC=CC[C@@H]1CCC[C@@H]2[C@@H]1CC[C@H]1CC[C@@H](CCO)N12 2356436331 IQTIQAXNJBRKRG-UJWQCDCRSA-N 287.447 3.360 30 1 CGEF Cc1cc([C@@H]2C(=O)C=C(O)C[C@@H]2c2ccccc2)on1 2356810152 AWWMFXWPXYSHFZ-CJNGLKHVSA-N 269.300 3.265 30 1 CGEF O/C(=N\C1CC1)c1cccc(-c2ccc3nccn3c2)c1 74387782 IDAAMQKUSCRJDR-UHFFFAOYSA-N 277.327 3.468 30 1 CGEF C=C1[C@H]2[C@@H](CO)C[C@H]([C@@H]2OC)[C@]1(C)C1CCCCC1 85546603 BUZSFIAFFAVTBJ-ZUOZUFPHSA-N 264.409 3.402 30 1 CGEF biogenic,in-vitro CCCCCCCCC/C=C1\C(=O)O[C@H](C)[C@H]1O 238740700 QSSHGBYNUZHOCF-AQZADRIDSA-N 254.370 3.360 30 1 CGEF C=C1C(=O)OC[C@@H]1CCOC(=O)Nc1ccc(Cl)cc1 299869220 UGSDLHYHUWACQB-JTQLQIEISA-N 295.722 3.008 30 1 CGEF CCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 299859025 HFGJRNGMDLUMHM-UHFFFAOYSA-N 266.337 3.231 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cn2ccccc2n1 587913423 UIVRFXUBMMAZTJ-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF CC1(C)CC(=O)C(/C=N/c2ccc(N)cc2)=C(O)C1 5130702 LDBFVMQCBMRGRE-RQZCQDPDSA-N 258.321 3.172 30 1 CGEF O=C(O)CCCCC[C@@H](CS)CCCCC(=O)O 26381206 MYURBRKQFAGFLZ-LLVKDONJSA-N 276.398 3.213 30 1 CGEF CC(=O)OCC(=CCC=C(C)C#CC=C(C)C)CCO 2356420113 OVBMVGRYMGAIAF-UHFFFAOYSA-N 276.376 3.164 30 1 CGEF COc1ccccc1C/N=C(\N)c1cc2cc(F)ccc2[nH]1 28564480 WLLGGZDDNNRWJD-UHFFFAOYSA-N 297.333 3.221 30 1 CGEF C=C[C@@](C)(O)CCC=C(C)COC(=O)CC(C)C 2356521738 KJYMNPLQWSOOKV-OAHLLOKOSA-N 254.370 3.239 30 1 CGEF COC(=O)C[C@H]1CCC(=O)/C1=C/CCc1ccccc1 1857764328 SDRFIDCHUMKWFS-UWZYDCLUSA-N 272.344 3.088 30 1 CGEF C[C@H](/N=C(\S)Nc1ccc(C#N)nc1)C(C)(C)C 13600656 VMIYRBIVFIYWKP-VIFPVBQESA-N 262.382 3.086 30 1 CGEF C=C(C)[C@@H]1C[C@]2(C)C(=C[C@H](O)C[C@@H]2C)C[C@@H]1OC(C)=O 2356327939 LNCIWDUEYDVOES-NGDQCBGXSA-N 278.392 3.238 30 1 CGEF CCCCCC(=O)N1C[C@@H]2C[C@@]23C1=CC(=O)c1[nH]cc(C)c13 100952975 UBAIYNGDDOTZBH-SGTLLEGYSA-N 298.386 3.084 30 1 CGEF C1=C(/N=C/c2ccccc2)[N+](Cc2ccccc2)=CCO1 22780186 OXSJZMCFMMRNHH-CPNJWEJPSA-N 277.347 3.218 30 1 CGEF COC(=O)C=C1CC[C@]2(C)[C@@H](C)CCC[C@@]2(C)C1=O 2356505381 CJQOKVDQHHONIF-XZJROXQQSA-N 264.365 3.281 30 1 CGEF C=C[C@H](C[C@@H](O)c1ccc(O)cc1)c1cccc(O)c1 84671219 IZDZWGKGUFAUTJ-SJKOYZFVSA-N 270.328 3.491 30 1 CGEF C=C1CC/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1OC(C)=O 238770333 TUBPIQOVVYECSB-MSFSSZRUSA-N 290.359 3.092 30 1 CGEF N#Cc1ccc(/C=C/n2ncc(Cl)c(Cl)c2=O)cc1 84653393 LVUCYUUCJSQYNC-AATRIKPKSA-N 292.125 3.050 30 1 CGEF O=C1C=C(Oc2ccc(F)cc2)C(=O)c2ccccc21 473107472 JEFWNDREDMNYRY-UHFFFAOYSA-N 268.243 3.168 30 1 CGEF Cc1cc(C#Cc2nc3ccccc3[nH]2)ccc1[N+](=O)[O-] 587262632 VGXHVPGQGCWFOT-UHFFFAOYSA-N 277.283 3.179 30 1 CGEF Cc1nc(C)c(C(=O)c2coc3cc(C#N)ccc23)o1 587278617 UGWBUPMOIGSXQY-UHFFFAOYSA-N 266.256 3.140 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CCC#N)(c1ccco1)O2 587387965 XRUCYMVQGPZDLO-QGZVFWFLSA-N 296.326 3.335 30 1 CGEF COc1cc2nc(-c3ccc(C)c(C#N)c3)[nH]c2cc1OC 587187214 FHCRVBRUUIGTTQ-UHFFFAOYSA-N 293.326 3.427 30 1 CGEF Cc1c(-c2nc3cccc(C#N)c3[nH]2)cccc1[N+](=O)[O-] 587260883 KIMFQZSNORSJED-UHFFFAOYSA-N 278.271 3.318 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C#Cc1ccccc1)O2 587403431 MCTRGPJNHAYLTF-IBGZPJMESA-N 291.350 3.353 30 1 CGEF C#Cc1cccc(-c2nc3cc(F)c(F)cc3[nH]2)c1 586879696 IWLJOVMRQOFBRN-UHFFFAOYSA-N 254.239 3.489 30 1 CGEF CC1=C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C 13825245 VXPMJYCTHGANEV-UHFFFAOYSA-N 282.343 3.083 30 1 CGEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1cc(C)on1 1857753824 JFPKKNKUTRYVKH-GZURTZSOSA-N 285.347 3.446 30 1 CGEF CCOc1ccccc1/N=C1/SCCCN1C 36383983 ACTKXAWDXJGKJW-BUHFOSPRSA-N 250.367 3.142 30 1 CGEF N#C[C@@H](Cc1ccc(O)c(CCF)c1)c1ccc(O)cc1 40379145 RMCKKQOCBFYPLD-OAHLLOKOSA-N 285.318 3.460 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)nc(F)c1 587917232 CVJYWMLIIRAPES-UHFFFAOYSA-N 279.673 3.422 30 1 CGEF N#Cc1c(-c2cccnc2)[nH]c2cccc([N+](=O)[O-])c12 587648877 NJTYFYLRJAOBDI-UHFFFAOYSA-N 264.244 3.010 30 1 CGEF Cc1cc2nc(-c3ccc(F)cc3C#N)[nH]c2cc1[N+](=O)[O-] 587158142 KMPFWWGCTIXOGQ-UHFFFAOYSA-N 296.261 3.457 30 1 CGEF C=C[C@@]1(C)C[C@@H](OC(C)=O)[C@H](C(C)(C)O)C[C@@H]1C(=C)C 33952723 OVOINWQJBHVFGP-ANQUJSFKSA-N 280.408 3.484 30 1 CGEF Cc1nc(C#Cc2ccc(NC(C)(C)C)nc2)cs1 137258247 NGTSFNQEGMOZIF-UHFFFAOYSA-N 271.389 3.457 30 1 CGEF c1cc(OC2CCCCC2)ccc1/N=C1/NCCO1 40917783 HXBNJSHZKLWEHT-UHFFFAOYSA-N 260.337 3.005 30 1 CGEF Cc1cnc(Cl)c2[nH]c(-c3ccc(N)c(C#N)c3)nc12 587248511 ALQUQYXBFMTUDR-UHFFFAOYSA-N 283.722 3.041 30 1 CGEF CC(=O)OCc1ccc(C#C/C=C\c2ccco2)s1 15221749 AHFCUFWQGLAUPN-DJWKRKHSSA-N 272.325 3.469 30 1 CGEF CCCCOc1ccc([C@@H](C)N(O)C(C)=O)cc1 29570025 BQOAJAIUXPRROV-LLVKDONJSA-N 251.326 3.164 30 1 CGEF CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@@H]2C1CCCCC1 2720985 LDKSNYCMKIZVMO-CQSZACIVSA-N 292.448 3.056 30 1 CGEF C[C@H](C(=O)O)c1ccc(C[C@@H]2CCC/C2=N/O)cc1 101238136 VCLMVNTWRRBQPX-KMLIKIOZSA-N 261.321 3.048 30 1 CGEF COc1cc(/C=C/C(=O)c2ccc(N)cc2)cc(OC)c1 40893028 OOZFQGHDYKZTBY-FPYGCLRLSA-N 283.327 3.182 30 1 CGEF N/N=C1\CSC2(CCCCC2)N1c1ccc(F)cc1 96932579 UKCISXMZBNJWJB-GHRIWEEISA-N 279.384 3.312 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(N)c1C 587908470 XFXLWPYUQZVBND-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF C=C1[C@@H]2CC[C@@H](C2)[C@]12NCCc1cc(C)c(F)cc12 962150455 ZJVGJGPVUDSKHO-HACGYAERSA-N 257.352 3.461 30 1 CGEF O=C1C=C/C(=C\NNc2ccc3ccccc3c2)C(O)=C1 15953064 QAFKGCBWWJNCLN-SDNWHVSQSA-N 278.311 3.221 30 3 CGEF N#Cc1c2c(nc3ccc(O)cc13)-c1ccc(O)cc1OC2 28949787 BEPBQWCCVBVLGI-UHFFFAOYSA-N 290.278 3.077 30 1 CGEF O=C1C=C(O)C(=O)C(C[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)=C1O 103246409 ZYJWXCFHIXLPHN-GRYCIOLGSA-N 290.359 3.389 30 1 CGEF O=c1oc2ccccc2c(Cl)c1/C=N/c1nncs1 224778801 IHULCCFYJAIQDT-LHHJGKSTSA-N 291.719 3.049 30 1 CGEF C#CCO/N=C/c1c(-c2ccccc2)nc2c(C)cccn12 96922586 HVISHMZGIVOODR-CPNJWEJPSA-N 289.338 3.293 30 1 CGEF C=C[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817823 DSEMDTZCTSYNBL-JVXZTZIISA-N 270.145 3.350 30 1 CGEF C=C1C[C@H](OC(C)=O)C[C@]2(C)CC[C@H]([C@H](C)C(=O)O)C[C@H]12 2356460909 OJOSCHZULYOWHY-YIIZKNBGSA-N 294.391 3.411 30 1 CGEF COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(O)cc1)O2 2356394482 AUHMJXUSFSZCPX-UHFFFAOYSA-N 298.294 3.026 30 1 CGEF Cc1ccc(C)c(C2(C#N)SCC(N(C)C)CS2)c1 103191938 HBZYEUZXZGLVON-UHFFFAOYSA-N 292.473 3.390 30 1 CGEF C=C(C)[C@@H](O)Cc1cc(C(=O)O)cc2c1OC(C)(C)C=C2 2356688408 ZJPNOGWBMZOBFI-AWEZNQCLSA-N 288.343 3.049 30 1 CGEF C=C[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817824 DSEMDTZCTSYNBL-KRTXAFLBSA-N 270.145 3.350 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(O)nc1C 587903113 KIEXWEJXXUJSIM-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF N#Cc1ccc2c(C(=O)c3ccc(F)nc3)coc2c1 587278910 WPUJEPMWHZBBLK-UHFFFAOYSA-N 266.231 3.070 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc2ncn(C)c12 587911445 HQZPANSIGNHURV-UHFFFAOYSA-N 297.745 3.030 30 1 CGEF C=C1c2[nH]c3ccccc3c2CN2CC[C@@]1(O)C(=CC)C2 2356409258 CZPOMTZZRUNXGE-SFHVURJKSA-N 280.371 3.078 30 1 CGEF O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccccn1 103177908 AUNYZIBZCVLGCA-LCYFTJDESA-N 299.330 3.112 30 1 CGEF CCO/N=C/Nc1cc(Cl)c(OCC#N)c(Cl)c1 103183326 RIFJDZNMNAUSEK-UHFFFAOYSA-N 288.134 3.287 30 1 CGEF CC1=CCC(C)(C)[C@H]2O[C@H]2CC(C(=O)O)=CCC1 2356620564 WXGUOXFIHAAIBQ-STQMWFEESA-N 250.338 3.311 30 1 CGEF Cc1nc2c(OCc3ccccc3F)cccn2c1CC#N 27989935 ARLVKCOULHYNKE-UHFFFAOYSA-N 295.317 3.427 30 1 CGEF CCCCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 36338446 FRWGPLBFRBOWGZ-YGYTWAPGSA-N 281.396 3.478 30 1 CGEF O=C(CCCCCCS)N1CCc2ccccc2C1 221186424 JQHRRHBTUSQHKG-UHFFFAOYSA-N 277.433 3.452 30 1 CGEF Cc1n[nH]c2cccc(Oc3cc(C#N)cc(C#N)c3)c12 40914786 BXHPUNFRXKKZLS-UHFFFAOYSA-N 274.283 3.407 30 1 CGEF C=C1[C@H]2[C@H](CO)C[C@H]([C@H]2OC)[C@]1(C)C1CCCC1 85546604 KBNZFLDEVJFKIR-HSZNGYFJSA-N 250.382 3.012 30 1 CGEF biogenic,in-vitro Cn1cccc1-c1cc(-c2cccs2)nc(N)c1C#N 148804422 WIKWYPXMLGXRIS-UHFFFAOYSA-N 280.356 3.269 30 1 CGEF O=C(O)CCc1ccc(C#Cc2ccccc2)cc1F 96270399 KWFZBQFFLDIYMD-UHFFFAOYSA-N 268.287 3.243 30 1 CGEF O=C1C=C([C@@H](O)c2cccc(Cl)c2)C(=O)c2ccccc21 95587357 ZSTJENCYAJKOBW-INIZCTEOSA-N 298.725 3.379 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nc(C)ccc1O 587910461 BYBSXORUISTPQS-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF C=CC(C)(C)c1nc2ccnc(Br)c2[nH]1 587954342 PNWURYAGXGGEQG-UHFFFAOYSA-N 266.142 3.184 30 1 CGEF O=C(/C=C/c1cccc(O)c1)/C=C/c1ccc(O)c(O)c1 167794322 JZRBKTFEAIYVMG-NSLJXJERSA-N 282.295 3.099 30 1 CGEF O=C1/C(=C/c2ccccc2F)Cc2ccc(O)cc21 1772590744 RTMQBZGPMKPVFA-XYOKQWHBSA-N 254.260 3.354 30 1 CGEF Cc1nc(C#Cc2cncc(-c3ccncc3)c2)cs1 28359607 ZWHQOIOUVWTJNC-UHFFFAOYSA-N 277.352 3.308 30 1 CGEF CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OC(C)C 84668361 WWSXXWKAQCKDCX-AGFGORMFSA-N 250.338 3.056 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C#N)cc1F)O2 587380728 CHCBWECBLNVATB-INIZCTEOSA-N 296.301 3.295 30 1 CGEF CCOCc1ccc(-c2nc3cc(C#N)ccc3[nH]2)o1 586902144 AQGNSXIOLVAUTE-UHFFFAOYSA-N 267.288 3.231 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2nn[nH]c2c1 587907755 UARNSTCPLJIRMR-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF N#Cc1cccc(Nc2c(N)oc3cnccc23)c1 1857653980 VSSSBAIMCGFBSR-UHFFFAOYSA-N 250.261 3.025 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncccc1F 587916868 TVAQIDQOHLSLSF-UHFFFAOYSA-N 261.683 3.283 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)nc(O)c1 587904894 BXEMONIMKDIBBI-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF Cc1cccc2nc(N/N=C/c3ccc(O)cc3O)sc12 1772582231 XEEFBJPWOAHHFH-LZYBPNLTSA-N 299.355 3.462 30 1 CGEF CCCCNc1nc(N)nc(C)c1C#CCc1ccccc1 1772627526 VISUVQJFERLPEL-UHFFFAOYSA-N 294.402 3.173 30 1 CGEF CN1CCC(/C=C/C=C2\Cc3ccccc3C2=O)CC1 13449620 KMRNXXRTDCMBEZ-PSRLSNJGSA-N 267.372 3.250 30 1 CGEF CC1=C2CCc3cc(C(=O)OC(C)C)ccc3N2CCC1=O 13580692 OBMUUAJZUYBTNJ-UHFFFAOYSA-N 299.370 3.251 30 1 CGEF C#CCCCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 13835864 QLVSIRINICYAHG-GDIGMMSISA-N 283.415 3.330 30 1 CGEF C#CCCCCCCCCCC=C1C(=O)O[C@@H](C)[C@H]1O 2356495654 ZOHSBTYPSYCTIC-GOEBONIOSA-N 278.392 3.363 30 1 CGEF CC(=O)C=C1CC(C)(C)C[C@@]12OC(=O)CC[C@H]2C 2356700838 IBQIHYCIZUNKBO-BMIGLBTASA-N 250.338 3.034 30 1 CGEF N#C[C@H](C(=O)c1ccco1)[C@@H]1Nc2ccccc2S1 87613134 IYBLECWMWSVMMO-YMTOWFKASA-N 270.313 3.146 30 1 CGEF CC[C@H](C)[C@H]1OC([C@H](C)[C@H](O)CC)=C(C)C(=O)[C@@H]1C 136690862 WMORWJLHTDSVLB-WCPYMQEGSA-N 268.397 3.318 30 1 CGEF CC#CC#CC#C/C=C/[C@H]1CCC=C[C@H]1C#CC#CC#CC 238768446 ARWNPFLQSCRGQR-YKHCBAFFSA-N 280.370 3.185 30 1 CGEF CN1CCC/C1=N\C(=O)Nc1cccc(C(F)(F)F)c1 169321767 ZKKKOXNUZURFDC-WOJGMQOQSA-N 285.269 3.361 30 1 CGEF C=C1CC[C@@H](C(C)C)C=CC(=O)CC[C@H]1OC(C)=O 2356483229 ZZBZHEMGDLGNDY-GDBMZVCRSA-N 264.365 3.446 30 1 CGEF CC(NCCc1ccc(F)cc1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356737351 KWTRSQHEVPSTKM-YOEHRIQHSA-N 287.378 3.477 30 1 CGEF COc1ccc(C2=CC(=O)C(c3ccccc3)=CC2=O)cc1 71721244 MIMWNCPLEQDROT-UHFFFAOYSA-N 290.318 3.314 30 1 CGEF CCCCCCCCCC(=O)C1=C(O)COC1=O 14263103 KRYBBZCRSUICMZ-UHFFFAOYSA-N 254.326 3.065 30 1 CGEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)CC[C@@H]12 169359048 XENYZNVJFQEFDC-HARNQYGVSA-N 290.359 3.092 30 1 CGEF CN(C)/C(Cc1ccccc1)=N\c1ccccc1C#N 22023043 ZAVNSNLKRFZPQZ-ZPHPHTNESA-N 263.344 3.393 30 1 CGEF COC(=O)[C@H](C)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1 196339386 FTOXNMDBPIADPU-SIVJFFJCSA-N 264.365 3.281 30 1 CGEF COc1ccc([C@@H]2CC[C@](Cl)(OC)C[C@H]2C=O)cc1 299816638 KPMOARVPBQKECG-QEJZJMRPSA-N 282.767 3.359 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnccc1[N+](=O)[O-] 587910315 VBGXBSKCFHSGBY-UHFFFAOYSA-N 288.690 3.052 30 1 CGEF Clc1cnc2nc(C=NOCc3ccccc3)[nH]c2c1 587191170 UZVPFYMHYWSPOB-UHFFFAOYSA-N 286.722 3.162 30 1 CGEF N#C[C@@H](c1cccnc1)[C@H](SCCO)c1ccccc1 1772613362 UXIQZEZIQWDTDQ-JKSUJKDBSA-N 284.384 3.156 30 1 CGEF C/C(=N\OC(=O)c1cccc(Cl)c1)c1nccs1 13132972 QWJKIQCMGUZDAH-OVCLIPMQSA-N 280.736 3.378 30 1 CGEF C=C(C)[C@H]1OCc2c(ccc3cc(C)cc(O)c23)[C@H]1O 2356396513 NDEYVHJWONZFKS-IAGOWNOFSA-N 270.328 3.362 30 1 CGEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccncc1 104070939 IVROYXPXKYOSPW-YIQZXQSLSA-N 298.342 3.063 30 1 CGEF CCCCC#Cc1c(C)[nH]c2ccc(OC)cc2c1=O 64549026 BPSVESACBGBXIA-UHFFFAOYSA-N 269.344 3.387 30 1 CGEF CN(C)C[C@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1 36428866 DWEUBXIQNVYDHT-HIFRSBDPSA-N 267.376 3.485 30 1 CGEF C=C(C)[C@@H]1CC[C@]2(CO)[C@@H](OC(C)=O)CCC(=C)[C@H]2C1 238771842 JBGVFWYCWFYYEQ-WCXIOVBPSA-N 278.392 3.239 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(O)c1N 587901108 YDRDXQAPCQLSFJ-UHFFFAOYSA-N 273.719 3.036 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(O)ccc1O 587901814 UUBNEFOMNTUXHK-UHFFFAOYSA-N 274.703 3.160 30 1 CGEF C(=NOCc1ccccc1)c1nc2ccccc2[nH]1 587190450 OJOCEJQXXCADLU-UHFFFAOYSA-N 251.289 3.114 30 1 CGEF CC1=CC[C@@]2(CC1=O)[C@@H](C(=O)O)CC[C@H]2C(C)C 1857589462 SXEWILOGQRBQJB-ZOWXZIJZSA-N 250.338 3.049 30 1 CGEF COC(=O)/C1=C\CC(C)(C)/C=C/C(=O)[C@@H](C)CCC1 1772643501 ZREQRFZRNQOTPB-ISMFXYBUSA-N 264.365 3.447 30 1 CGEF Clc1ccc(/N=C2/NCCO2)c(Cl)c1Cl 13858507 CMWGRXHRQUGWHN-UHFFFAOYSA-N 265.527 3.254 30 1 CGEF CC[C@@H](C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O 1857569354 AJYLHIKNODSZHM-LLVKDONJSA-N 292.342 3.075 30 1 CGEF COc1cc(O)oc1/C=N/c1ccc(Cl)cc1 101469629 DMTNUEPSHFRLAV-VGOFMYFVSA-N 251.669 3.398 30 1 CGEF COc1cccc2c1C(=O)C(Oc1ccccc1)=CC2=O 473108510 MQCZHGXIWCZWTR-UHFFFAOYSA-N 280.279 3.037 30 1 CGEF C#Cc1ccccc1N=NNc1ccc(C(=N)N)cc1 653819678 QEQJEHRSLITFKE-UHFFFAOYSA-N 263.304 3.063 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@]([C@H](C)C#N)(C(C)(C)C)O2 587387308 QMWOLAANMXTMIB-PIGZYNQJSA-N 286.375 3.487 30 1 CGEF CC(=O)Nc1ccc(/N=C/CC(=O)C(C)(C)C)cc1 169691149 OHYQSASLYKJMPM-MHWRWJLKSA-N 260.337 3.353 30 1 CGEF C=C[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)O[C@@H]1CC 5922621 BZIPUBNPIGTPFF-YNEHKIRRSA-N 270.369 3.062 30 1 CGEF O=C1C=C[C@]23OCC[C@@]2(c2ccccc2)CCCC3=C1 203764289 ZTZTUFGXOPKIGY-QZTJIDSGSA-N 266.340 3.333 30 3 CGEF C#CCCCCCCCCC/C=C1\C[C@H](O)COC1=O 5500263 VMCRWNWQQGNKQV-STTHAQSSSA-N 278.392 3.365 30 1 CGEF CNc1ccc(-c2ccn(CCC(C)C)c(=O)c2C#N)cc1 101507420 GFWOLRVSRBSWGJ-UHFFFAOYSA-N 295.386 3.475 30 1 CGEF CC=CC#CC#CC=CC=CC=CC=C1C=CC(=O)O1 2356493989 NVTZKVXKAGVWNW-UHFFFAOYSA-N 262.308 3.235 30 1 CGEF N/C(=N\Cc1c[nH]c2ccccc12)C(Cl)(Cl)Cl 39238923 GAGPMMPKTGNUBI-UHFFFAOYSA-N 290.581 3.395 30 1 CGEF COC(=O)C[C@H]1CC=CC(=O)/C1=C(O)/C=C\c1ccccc1 238785964 HAXYQNFQUDHACW-HJOPUURSSA-N 298.338 3.220 30 1 CGEF CCC/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1 299820771 INUCZECXGYHMEI-CMUNOCGMSA-N 289.404 3.294 30 1 CGEF C/C(N)=C(\C)C=Nc1ccnc(-c2cc(C)ccn2)c1 584879845 FWTHILFFDYYYND-RCGWSJNHSA-N 266.348 3.407 30 1 CGEF in-vitro C#CCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C 13835875 QLVSIRINICYAHG-CCKFTAQKSA-N 283.415 3.330 30 1 CGEF C=C(C)[C@@H](O)COc1ccc2c(OC)c3ccoc3nc2c1 15222418 LLQDFWJDFRTFGW-HNNXBMFYSA-N 299.326 3.305 30 1 CGEF biogenic,in-vitro C=C(CO)[C@H]1CCC(C)=C([C@@H](C)CCC(=O)O)C1 2356337194 RYQNGHWRMOMJPK-AAEUAGOBSA-N 252.354 3.152 30 1 CGEF C=C1C(=O)O[C@@H]2CC(C)=C[C@H](C)C[C@]3(C)O[C@@H]3C[C@@H]12 2356621399 ALZAUQVBTYKTMB-UTQUFZRUSA-N 262.349 3.008 30 1 CGEF CC1(C)CCC2=C(O1)c1cc(Cl)ccc1C(=O)C2=O 38816194 RTDZBRHYOPGZAM-UHFFFAOYSA-N 276.719 3.406 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H]3O[C@@]3(C)[C@@H]2C1 238752379 YAZOQWOBQZOSEM-FPVZYODXSA-N 250.338 3.001 30 1 CGEF N#CCN1C=CC(=C(O)N=NCc2ccccc2)C=C1 377812961 CJIHNFZPBJDXFS-UHFFFAOYSA-N 266.304 3.275 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(F)n1 587917223 CRBXMAPBOXDOQU-UHFFFAOYSA-N 291.709 3.291 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)c2ccnc-2[nH]1 587913089 HBOAIQXRGFMAFR-UHFFFAOYSA-N 297.745 3.159 30 1 CGEF N#Cc1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1 586895733 WKHGWLZGMDKUBO-UHFFFAOYSA-N 281.359 3.019 30 1 CGEF CCCCCCCCCCCN1N=C[C@@H]2C(N)=NC=N[C@@H]21 169349282 DLJYXZHFTKHNLD-GDBMZVCRSA-N 291.443 3.160 30 1 CGEF C=CCNC(=O)c1ccc2c(c1)ncn2C1CCCC1 2933260 GBPMMCAXRJDNAO-UHFFFAOYSA-N 269.348 3.067 30 1 CGEF C[C@H]1[C@H]2Cc3ccc(C#N)cc3[C@@]1(C)CCN2CC1CC1 100877664 COAUQMNDFOCIAR-BKTGTZMESA-N 280.415 3.492 30 1 CGEF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@]2(C)C=C(C(C)=O)O[C@H]12 2356735769 PTWBEKWKZBAVAF-IYDIDCQVSA-N 292.375 3.172 30 1 CGEF C[C@@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2 34018912 VJUULGBCMPKDCG-AWEZNQCLSA-N 293.160 3.424 30 1 CGEF Cc1[nH]nc(O)c1/C=N\Cc1cccc(C(F)(F)F)c1 95547884 KTIPSLZAUBKYDR-IDUWFGFVSA-N 283.253 3.062 30 1 CGEF C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4C=CCC[C@]43C=O)[C@H]1CCC2=O 253851031 IMIRMQOMASATMY-PXHWLCEJSA-N 298.382 3.042 30 1 CGEF CSCC(C)(C)c1nc2cc(Cl)nc(C#N)c2[nH]1 586969420 RLYSMGWOGADDST-UHFFFAOYSA-N 280.784 3.124 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)cnc1C#N 587903134 KYFKRIYMSCAEPI-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF C=CC[C@@](C)(N)c1nc2cccc(C(F)(F)F)c2[nH]1 587258022 UHGAQUGPVIYVRR-GFCCVEGCSA-N 269.270 3.332 30 1 CGEF O=CC1CCN(Cc2cc(Cl)c3ccccc3n2)CC1 1857636171 CEVKXPOHTHWFHB-UHFFFAOYSA-N 288.778 3.299 30 1 CGEF Cn1cccc1-c1c(C#N)c(N)nc2c1CCCCCC2 19832286 LPYNGNOBEIIYIM-UHFFFAOYSA-N 280.375 3.200 30 1 CGEF O=C(/C=C/c1cc(O)ccc1O)CCc1ccccc1 1857614322 ZAAMCRCSDBCHED-VQHVLOKHSA-N 268.312 3.313 30 1 CGEF CC(=O)O[C@@H](O)CCCCCCCCCC=C[C@@H]1CO1 2356403838 VWHHDOFVXDNXAT-HZPDHXFCSA-N 284.396 3.334 30 1 CGEF CO[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cc1 103179356 OOLUEKBHWUULLI-JSGCOSHPSA-N 294.782 3.287 30 1 CGEF COc1ccccc1C/N=C(\N)c1cc2ccccc2[nH]1 28564322 VGQYKOPNKCOKJU-UHFFFAOYSA-N 279.343 3.082 30 1 CGEF CCCCCCC=C[C@H]1CC2=C(O1)[C@H](O)CCC2=O 2356584383 CPAQHEJNJNOQTQ-SWLSCSKDSA-N 264.365 3.280 30 1 CGEF C=C1C(=O)O[C@H](C)C[C@H]1c1ccc(Br)cc1 45259412 KVSWBODEEGGTOJ-PRHODGIISA-N 281.149 3.424 30 1 CGEF COC(=O)CCC=C(C)CC[C@@H]1[C@H](C=O)C1(C)C 2356786408 AQRJONCDVMZSKI-OLZOCXBDSA-N 252.354 3.137 30 1 CGEF N#Cc1ccc(Nc2nccc(OC3CCCC3)n2)cc1 73199324 MLLBLLGOYWPMND-UHFFFAOYSA-N 280.331 3.413 30 1 CGEF C#CCN(CC#C)C12C[C@@H]3CC(C[C@H](C1)c1ccccc13)O2 45337908 IPRWMJMWIIKDBT-HLVUACMISA-N 291.394 3.105 30 1 CGEF C=CC(=O)C#CC#C[C@@H](O)/C=C\CCCCCCC 85831674 STNWZOBISHHDCD-QXSWTLKVSA-N 258.361 3.026 30 1 CGEF endogenous,in-man CCCc1c(O)ccc2c1O[C@@H]([C@H](C#N)C(C)C)CC2=O 587470879 WLQQEPAHDFHDGL-CZUORRHYSA-N 287.359 3.474 30 1 CGEF COC(OC)C1=CC2=CC(=O)C=C[C@]2(C)CC[C@@H]1C 1857762442 AVAPXYDPLVJISB-ZBEGNZNMSA-N 262.349 3.033 30 1 CGEF CCOC(=O)N1CCC(=CC#Cc2cccc(C#N)c2)CC1 1857541016 QWWMNIZBTUYTCH-UHFFFAOYSA-N 294.354 3.088 30 1 CGEF CC1=CC(=O)C(C(C)C)=C/C1=N\Nc1ccccc1C(=O)O 104006648 YNYNISUWKBEDSO-XDJHFCHBSA-N 298.342 3.264 30 3 CGEF O=C1C(=C2C=Nc3ccccc3N2)C(=O)c2ccccc21 100430141 BNIQGEXFOJKIOU-UHFFFAOYSA-N 274.279 3.148 30 1 CGEF O=C(O)CC1(C/N=C/c2ccccc2O)CCCCC1 103216488 OEBXTENHBIZIDF-GZTJUZNOSA-N 275.348 3.236 30 1 CGEF O=C1NCCc2cc(C#Cc3ccc(Cl)cc3)ccc21 66073912 IWTCUKCWSWEELG-UHFFFAOYSA-N 281.742 3.026 30 1 CGEF O=C(O)COc1ccccc1C#Cc1ccccc1Cl 73162551 JEOSXEJQTMBVPI-UHFFFAOYSA-N 286.714 3.203 30 1 CGEF CCOC(=O)CO/N=C(C)/C=C/c1ccc(Cl)cc1 49088381 VCAJJKJKMNJGOT-MROGMESDSA-N 281.739 3.309 30 1 CGEF C/C=C1/C(=O)/C(=C(\O)[C@H](C)CCCCCC)C(=O)N1C 238784159 APZNPXHLBRZDMY-VVQNKGPVSA-N 279.380 3.350 30 1 CGEF C=C1C(=O)N(c2ccccc2)N(C)[C@@H]1c1ccc(OC)cc1 299865854 ODHSJWXYSSLOPF-KRWDZBQOSA-N 294.354 3.186 30 1 CGEF C#Cc1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1 586879490 GJPFIHYUYCWJRJ-UHFFFAOYSA-N 263.256 3.119 30 1 CGEF Fc1cccc2[nH]c(C=NOCc3ccccc3)nc12 587189834 GGHWWIOQXYQCST-UHFFFAOYSA-N 269.279 3.253 30 1 CGEF C[C@@H](C#N)c1cccc(-c2nc3ccc(C(=N)N)cc3[nH]2)c1 587188439 QZSPRKBMYYRDCO-JTQLQIEISA-N 289.342 3.141 30 1 CGEF Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cc1C#N 587187741 KATITBZLDKWUPC-UHFFFAOYSA-N 277.283 3.139 30 1 CGEF COc1cccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1O 587786251 JPIZUJPHQSYXMH-UHFFFAOYSA-N 299.717 3.469 30 1 CGEF CO[C@H]1CC[C@]2(C)O[C@H]2CC(C)(C)C=CC(=O)[C@H]1C 1857761547 JYAVQHZBURIQTR-DSRCVFDASA-N 266.381 3.130 30 1 CGEF O=C(OC[C@H]1CC#C/C=C/C#CCC1)c1ccccc1 169337345 RVCOXNGEVQIPOR-PYKQWIPUSA-N 264.324 3.207 30 1 CGEF O=C1C(=O)c2ccccc2C2=C1C[C@@H](c1ccccc1)O2 169328850 FWWUHHCGSZBPMS-HNNXBMFYSA-N 276.291 3.325 30 1 CGEF O=C(N[C@@H](CS)Cc1ccccc1)c1cccs1 27716352 OQAPPOFJCFFEPU-GFCCVEGCSA-N 277.414 3.019 30 1 CGEF Cc1ccsc1-c1c(C#N)c(N)nc2c1CCCC2 33751668 LYQBXDSVEGYNIS-UHFFFAOYSA-N 269.373 3.451 30 1 CGEF O=C(CCc1ccccc1)C1=CC(=O)c2ccccc2C1=O 95586442 NVJAUVYOUSEPEM-UHFFFAOYSA-N 290.318 3.194 30 1 CGEF C=CCc1cc(-c2cc(O)ccc2C=O)ccc1O 238771464 COTKFWRRQFGYKV-UHFFFAOYSA-N 254.285 3.306 30 1 CGEF C=C(C)[C@@H]1Cc2c(cc(O)c(C(=O)[C@H](C)CC)c2O)O1 238763047 OSZVUNAFZZWWGU-SKDRFNHKSA-N 276.332 3.206 30 1 CGEF CCOC(=O)Nc1ccc2c(c1)C(=NO)c1ccccc1-2 254014955 BHTZDPAYXHVYJY-UHFFFAOYSA-N 282.299 3.462 30 3 CGEF C=C1CC[C@@H]2[C@H](C1)C(=C(C)C)[C@H](O)[C@@H](OC(C)=O)[C@H]2C 2356563076 PFKNLBOUOCTPPW-LLLJDESDSA-N 278.392 3.238 30 1 CGEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(C)=O)C[C@H]12 2356738213 DPXBPEOSQDXEQD-BZUAXINKSA-N 290.359 3.092 30 1 CGEF O=C1C=C[C@]2(C=C1Cl)OC[C@H](c1ccc(Cl)cc1)O2 96916773 AKZHRZUIBCUOSK-KGLIPLIRSA-N 297.137 3.386 30 1 CGEF O=C(NO)c1cc2ccc(C(F)(F)F)cc2s1 299854668 AFTCZAUZRQCKQH-UHFFFAOYSA-N 261.224 3.039 30 1 CGEF CCCc1c(O)ccc2c1O[C@](CC#N)(C(F)F)CC2=O 587464590 UEKDMWRZVMFGFU-HNNXBMFYSA-N 295.285 3.227 30 1 CGEF C=CCN1C(=O)c2cc3cc(Cl)ccc3n2C1=S 13487550 NTGAUBPFKPWHRM-UHFFFAOYSA-N 276.748 3.070 30 1 CGEF CC(=O)C1=C(Nc2ccc(O)cc2)c2ccccc2C1=O 103948499 VEHTZSIGAVLNHV-UHFFFAOYSA-N 279.295 3.001 30 1 CGEF [O-]/[N+](=C\c1ccc(Br)o1)Cc1ccccc1 84739881 KITMHEKOKMLVCG-ZROIWOOFSA-N 280.121 3.172 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(C)cc(=N)[nH]c1C 587903164 LIRZZPWACIIMDG-UHFFFAOYSA-N 286.762 3.173 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](C#N)c1ccccc1)O2 587387970 XWDSZLRCOWLTJZ-PBHICJAKSA-N 292.338 3.218 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)NCC2 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O=C1/C(=C/c2cccc(F)c2)Cc2ccc(O)cc21 1772616618 BSVBYIVJHKRMPD-WUXMJOGZSA-N 254.260 3.354 30 1 CGEF C=CCNc1cc(-c2ccccn2)nc(-c2ccccn2)n1 1738345 OWLIRXAVKHDUIK-UHFFFAOYSA-N 289.342 3.199 30 1 CGEF O/C(CC/N=C(\O)c1ccccc1F)=N\Cc1ccco1 3018010 LKKLZBRGMPTLMY-UHFFFAOYSA-N 290.294 3.270 30 1 CGEF Cc1cc(/C=C/C=C/C(=O)/C=C/c2cc(C)on2)no1 653794465 YNCFFOCTNJMQPV-NKYSMPERSA-N 270.288 3.131 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2nncnc2c1 587907696 SDNKZCFJMSXFPQ-UHFFFAOYSA-N 295.729 3.087 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2c1C[C@@H](O)C2 587911245 ONRDAPCEGWPRRP-INIZCTEOSA-N 298.769 3.208 30 1 CGEF N#Cc1cccnc1-n1nc2cc1Oc1ccc(F)cc1-2 587875661 UEIYIOYEQWLFRG-UHFFFAOYSA-N 278.246 3.051 30 1 CGEF Cc1ncccc1SC=C1C(=O)CCCCC1=O 1857554614 UKECPZIYAKSULO-UHFFFAOYSA-N 261.346 3.078 30 1 CGEF CC1=C(C[C@@](C)(O)C(F)(F)F)C(=O)c2ccccc2C1=O 1857598503 OBKFECPAVGBRCI-CQSZACIVSA-N 298.260 3.086 30 1 CGEF C=CCSC(=S)NCc1c[nH]c2ccccc12 13679671 YJCYFWNPBGYQIG-UHFFFAOYSA-N 262.403 3.462 30 1 CGEF CCCCCCCCC/C=C(\C(=O)OC)[C@H](O)C(C)=O 153548278 SJTAGLUUEBGSBO-IKESIWSLSA-N 284.396 3.176 30 1 CGEF N#Cc1c(N)cc2c3ccccc3oc3c(C#N)c(N)nc1c32 6576364 SRUHUHYZCFXDKR-UHFFFAOYSA-N 299.293 3.042 30 1 CGEF O=C(CC12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2)NO 101666138 LOOCMEANYXITRW-JDPPGYRCSA-N 285.387 3.420 30 1 CGEF O=C(CCCCCNC(=S)CS)Nc1ccccc1 29133292 CBXKYVKKTTWFTM-UHFFFAOYSA-N 296.461 3.032 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnn(C(F)F)c1 587915743 VMTSRZGFMCXCLH-UHFFFAOYSA-N 282.677 3.340 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(-c3cccc(CN)c3)nc2c1 587245507 AOYZONHYWRAAEN-UHFFFAOYSA-N 282.734 3.214 30 1 CGEF C=CC[C@@](C)(N)c1nc2cccc(Br)c2[nH]1 587257968 SAZLCXUYJAFJGM-GFCCVEGCSA-N 280.169 3.075 30 1 CGEF CC[C@H](C)/N=C(\O)[C@]1(C)CCC(=O)N1Cc1cccs1 427075 CSKKIHDFNKEHQE-NHYWBVRUSA-N 294.420 3.384 30 1 CGEF COc1cc(O)cc(OC)c1C(=O)/C=C/c1ccccc1 206670222 BDXOXZRYIDREJS-CMDGGOBGSA-N 284.311 3.306 30 1 CGEF C/N=C(\S)[C@]1(c2ccc(C)cn2)CCCS1 26736418 OXUOVGYWTQHVRY-GFCCVEGCSA-N 252.408 3.070 30 1 CGEF CCNC[C@H]1C[C@@H]1c1cccc2cc(C#N)ccc12 28960306 XBSVPEQHMQFQLW-PBHICJAKSA-N 250.345 3.424 30 1 CGEF CCNC[C@@H]1C[C@@H]1c1cccc2cc(C#N)ccc12 28960302 XBSVPEQHMQFQLW-YOEHRIQHSA-N 250.345 3.424 30 1 CGEF C=CCCCCCCCCCC=C[C@H](O)C[C@H](O)CO 2356596327 JFWVTGPGCLTDNM-IRXDYDNUSA-N 284.440 3.344 30 1 CGEF CC1=C2c3ccc(O)cc3C[C@@]23CCC[C@H](C3)C1=O 34633830 BYZYXFWTJXNQDV-DIFFPNOSSA-N 254.329 3.481 30 1 CGEF Oc1cccc(/C=N\Nc2cccc3cccnc23)c1 33398799 QZWAXTKQEOEKLZ-WQRHYEAKSA-N 263.300 3.386 30 1 CGEF COc1ccc2c(NN=Cc3cccc(C)n3)ccnc2c1 299809517 URCAVSDHCHGNFD-UHFFFAOYSA-N 292.342 3.393 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(COC(F)(F)F)nc2c1 587123140 GYSQWRZTZPLAGG-UHFFFAOYSA-N 275.617 3.124 30 1 CGEF C=CCn1cccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587432193 UXSJWFSCYWUKPI-FZKQIMNGSA-N 295.338 3.171 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(CNO)cc1 587906163 SMUVKWINYLWDNE-UHFFFAOYSA-N 287.746 3.227 30 1 CGEF COc1cccc(/C=C2\CC[C@](C)(CN(C)C)C2=O)c1 17198807 RWDMCDIXZFJIEM-IDKBZEPQSA-N 273.376 3.009 30 1 CGEF C=C[C@@](C)(O)C[C@H](O)C=C(C)CC=CC(C)(C)OCC 2356673738 OGHSEVKPDXCQBL-NVXWUHKLSA-N 282.424 3.382 30 1 CGEF O=C(C=Cc1ccco1)C1=C(O)c2ccccc2C1=O 2356865909 WMYFTMKEVINMFW-UHFFFAOYSA-N 266.252 3.028 30 1 CGEF C=C/C=C/C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587876886 PPCQADGNGOLYKP-ONEGZZNKSA-N 294.181 3.398 30 1 CGEF Cc1cc(Cl)cc2c(C#N)c(-c3nccn3C)[nH]c12 587627449 WTMMBRWWFBOQPV-UHFFFAOYSA-N 270.723 3.402 30 1 CGEF C[C@@]1(CO)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27728732 XCQZFNGICWIWML-WBQNTZJQSA-N 260.377 3.267 30 1 CGEF N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1)C(=O)CCC2 28871821 GJCIKQMRMYQVNZ-UHFFFAOYSA-N 297.745 3.375 30 1 CGEF COc1ccc(Br)c2c1C=C(C(C)=O)[C@H](C)O2 40835902 GKSOYHKQOWLPIY-QMMMGPOBSA-N 297.148 3.211 30 1 CGEF CCOC(=O)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587952985 CNFRRYVDZGIPNL-UHFFFAOYSA-N 290.322 3.139 30 1 CGEF C=CCc1ccc(O)c(-c2cc(C(=O)O)ccc2O)c1 1857745679 LZKLQPGHJHIPON-UHFFFAOYSA-N 270.284 3.192 30 1 CGEF COC(=O)[C@@H]1O[C@@]1(C)CCC=C(C)CC[C@@H]1OC1(C)C 2356366752 PNZGAJXFVAMMGM-XEZPLFJOSA-N 282.380 3.001 30 1 CGEF CCOc1ccccc1O[C@H](C=O)c1ccccc1 2356322818 BQUHGXRICRWFGP-MRXNPFEDSA-N 256.301 3.404 30 1 CGEF COc1ccc2c(N/N=C/c3cccc(O)c3)ccnc2c1 42965530 RZYZEIMMPKKNQI-YBFXNURJSA-N 293.326 3.395 30 1 CGEF N#Cc1cccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1 95589976 YVEIFDFSCWTJRT-SJLPKXTDSA-N 278.355 3.288 30 1 CGEF C/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O 299870164 VYJNYSBKIQUCBW-LZYBPNLTSA-N 261.252 3.102 30 1 CGEF Fc1ccc2[nH]c(C=NOCc3ccccc3)nc2c1F 587190294 MLQHFJIBPUJQLU-UHFFFAOYSA-N 287.269 3.392 30 1 CGEF CC(=O)N[C@@H]1CC/C(C)=C/CC(C)(C)/C=C\C(=O)[C@@H]1C 169369634 CKYJUKSJPFBGFM-JNYQKIFUSA-N 277.408 3.409 30 1 CGEF Oc1[nH]c2ccccc2c1/C=N/Cc1ccccc1 103542343 YDGXXJCDOVZVNV-GZTJUZNOSA-N 250.301 3.493 30 1 CGEF COc1ccc(/C=N/Nc2nc(C)cc(C)c2C#N)cc1 653847647 KHNMZKWPTHRCPU-VCHYOVAHSA-N 280.331 3.025 30 1 CGEF CCC(CC)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C#N 587650542 NESBHNZQTQJYJG-UHFFFAOYSA-N 290.388 3.347 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2c(C)[nH]nc2c1 587910192 NZAXRIAOKKLFPB-UHFFFAOYSA-N 297.745 3.328 30 1 CGEF CS(=O)(=O)c1ccc2[nH]c(C3CCCC3)c(C#N)c2c1 587650803 TVZHMMXUILWPDR-UHFFFAOYSA-N 288.372 3.101 30 1 CGEF COC(=O)c1cccc(-c2[nH]c3cc(F)ccc3c2C#N)n1 587636998 SFMKRWWPNMAOAM-UHFFFAOYSA-N 295.273 3.027 30 1 CGEF Cc1ccc([S@+](O)Nc2cccc(C(=O)O)c2)cc1 3684690 UAJQKZNRQOELRR-LJQANCHMSA-O 276.337 3.171 30 1 CGEF CC1=C(O)C(=O)[C@H]2C(=O)[C@H]1[C@H](C)[C@@H]2c1ccc(Cl)cc1 102950090 FBEICSBDGJGKIP-KWZQHJIPSA-N 290.746 3.290 30 1 CGEF N#CCCN(N)c1nc2cc(-c3ccccc3)ccc2o1 29467950 VNUQZWFQAUPGES-UHFFFAOYSA-N 278.315 3.089 30 1 CGEF CC(=O)C=C1CC(C)(C)C[C@]12OC(=O)CC[C@H]2C 2356700840 IBQIHYCIZUNKBO-MEBBXXQBSA-N 250.338 3.034 30 1 CGEF CCCCCC#C[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445963 QMNAYGWIVPHTIG-LSDHHAIUSA-N 284.355 3.395 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)o1 587912379 NCRJMEBCLCNYCO-UHFFFAOYSA-N 276.675 3.040 30 1 CGEF N#CC1([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587506986 POSJRAOFUNKBSZ-HNNXBMFYSA-N 267.328 3.203 30 1 CGEF CCc1cc(CC)c(C(=O)/C=C(\O)C(=O)O)c(CC)c1 1857758823 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Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 1857572489 LETBZZBKCSSZFL-NVNXTCNLSA-N 292.290 3.156 30 1 CGEF N#Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1 26578 ZBGLBBSOTJOVJO-UHFFFAOYSA-N 295.323 3.059 30 1 CGEF COc1ccc([C@@H]2CC=CC[C@@H]2C#N)c(OC)c1OC 28770615 YMSJGHDALRIUAE-VXGBXAGGSA-N 273.332 3.286 30 1 CGEF Cc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)o1 96914979 CXFADWSMBPRWFM-VQHVLOKHSA-N 271.316 3.256 30 1 CGEF C#CCC1(c2nc3ccnc(OC)c3[nH]2)CCCCC1 586879026 OCWNLLPBNDZQCJ-UHFFFAOYSA-N 269.348 3.192 30 1 CGEF CCn1nc(C)cc1C(=O)c1coc2cc(C#N)ccc12 587277932 IDKIKSNLNUVHDB-UHFFFAOYSA-N 279.299 3.060 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(OC)c(C)c1 587909417 RCHDYRGPUDYZLS-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF CCOc1cc(-c2cccc(F)c2)nn1CCC#N 587871985 RQXUHNQRKNBKEE-UHFFFAOYSA-N 259.284 3.002 30 1 CGEF C#Cc1cccc(-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)c1 586880249 MISTXNPVIIDAMI-UHFFFAOYSA-N 277.283 3.428 30 1 CGEF C=C[C@@H]1O[C@H](CCCOC(=O)C(C)(C)C)O[C@@H]1CC 5922616 BZIPUBNPIGTPFF-XQQFMLRXSA-N 270.369 3.062 30 1 CGEF CCCCCCC[C@@H]1O[C@H]1CC#CC#C[C@@H](O)CC 14253965 WDZQEROINMBCOK-ULQDDVLXSA-N 262.393 3.282 30 1 CGEF endogenous,in-man C#CCn1cc(CN(C)C)c2cc(Br)ccc21 1857619748 DBRHSMZHSWEION-UHFFFAOYSA-N 291.192 3.099 30 1 CGEF CCCC/N=C(/N)Nc1nnc(-c2ccccc2C)s1 28010498 REFDPMJFGIQQNY-UHFFFAOYSA-N 289.408 3.040 30 1 CGEF C=C(C)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@@]1(C)O)[C@@]2(C)O 2356439127 FPFMUCXBJAQOOM-XOVYBCQFSA-N 264.409 3.137 30 1 CGEF C=C(C)C[C@H](O)C[C@H](C)c1cc(O)c(C)cc1O 2356465698 DUOYFVWVQMITCK-JQWIXIFHSA-N 250.338 3.227 30 1 CGEF C=C1C(=O)O[C@H]2CC(C)=CCCC(=C)[C@H](OC(C)=O)C[C@@H]12 2356645515 TUBPIQOVVYECSB-XHSDSOJGSA-N 290.359 3.092 30 1 CGEF C=CCN[C]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 2356840912 GIWQIJJTZXLDLR-UHFFFAOYSA-N 281.379 3.411 30 1 CGEF N#Cc1cccc(COc2ccc3c(c2)OCCC3=O)c1 66073977 YPKWTHRFOIWXKW-UHFFFAOYSA-N 279.295 3.102 30 1 CGEF N#Cc1cccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c12 587058998 KTCOBBBWBFYDOM-ZDUSSCGKSA-N 296.761 3.330 30 1 CGEF CNc1ccc(N)cc1C#Cc1cc(Cl)ccc1OC 587901481 FDKSJLMKJRWVOJ-UHFFFAOYSA-N 286.762 3.372 30 1 CGEF CCCC#C[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21 5837191 NLBHWSLHIILXLM-CYBMUJFWSA-N 298.264 3.392 30 1 CGEF COc1cc(O)ccc1C(=O)/C=C/c1ccccc1 13483572 VLEOOBKBMSIDKF-JXMROGBWSA-N 254.285 3.297 30 1 CGEF biogenic,in-vitro Cc1ccc([C@@]2(COC(C)C)CO2)c(OC(=O)C(C)C)c1 2356468238 VFSAFAGICVLPQC-QGZVFWFLSA-N 292.375 3.207 30 1 CGEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCO 2356534740 PWMRSBPOXWIARE-WMHQRMGPSA-N 266.381 3.232 30 1 CGEF C#CCCCCCCCCC=C[C@@H]1C(=O)O[C@H](C)[C@@H]1O 2356734091 PXTVBTOIMPMCRQ-PMPSAXMXSA-N 278.392 3.219 30 1 CGEF COc1ccc(/C(=N/O)Nc2cccc(C)c2)cc1 72103165 LYMKECOJOAXTGK-UHFFFAOYSA-N 256.305 3.252 30 1 CGEF CCN(CC)c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12 210724193 CHQSECXFXGQREC-UHFFFAOYSA-N 291.358 3.343 30 1 CGEF N#Cc1ccc(NC(=O)c2ccc3cccnc3c2O)cc1 87698031 JMWBKAUZVALSTD-UHFFFAOYSA-N 289.294 3.064 30 1 CGEF COc1cc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2cn1 587965427 LVZOKRRVCVDSQX-BQYQJAHWSA-N 293.326 3.171 30 1 CGEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C1NC(=S)CS1)C2 1857649563 JCKDENDUCXTSRW-RTRZYDRQSA-N 281.450 3.208 30 1 CGEF C=C[C@@]12C=N[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1 205934975 URHXGSWFPKWUHZ-DWZWQWORSA-N 290.366 3.075 30 1 CGEF C=CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 100871125 CJSCRZQGMXCHFS-VHSSKADRSA-N 271.404 3.493 30 1 CGEF CC1(C)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3[C@@H](O)C[C@H]12 2356489139 LSFSVKWQTQTFDP-JYYAWHABSA-N 262.393 3.489 30 1 CGEF CCCCCCCC=CC(O)=C1C(=O)[C@@H]2CCCN2C1=O 2356629799 QPGUMJSECSFGCC-ZDUSSCGKSA-N 291.391 3.289 30 1 CGEF N#Cc1ccccc1COc1cccc2ccc(N)nc12 43019585 MBPMOGNYMFONSB-UHFFFAOYSA-N 275.311 3.268 30 1 CGEF CCOc1ccc(/C=C/C(=O)c2ccc(N)cc2O)cc1 96914991 RUUQZQTXQZKGNW-BJMVGYQFSA-N 283.327 3.269 30 1 CGEF N#Cc1cccc2nc(/C=C/c3ccc(N)cc3)[nH]c12 587251268 ALVSIXWZTFTUSY-RMKNXTFCSA-N 260.300 3.187 30 1 CGEF COc1ccc(CNC2=CC(=O)C[C@@H](C(F)(F)F)C2)cc1 1857617067 UFYZOVQRJSBIIZ-NSHDSACASA-N 299.292 3.210 30 1 CGEF CC(Nc1ccccc1O)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356735299 MVIFPORDNBDLFA-ZUZCIYMTSA-N 257.333 3.323 30 1 CGEF CCCCCCCCSC(=S)N[C@H]1CCOC1=O 96929101 QMXPVCXCHNTKSS-NSHDSACASA-N 289.466 3.270 30 1 CGEF Cc1ccsc1/C=N\C(=N)Nc1nc2ccccc2[nH]1 98084293 JADTUIIWWNKHGP-PXNMLYILSA-N 283.360 3.399 30 1 CGEF CC(C)=C1C[C@]2(C)C(=CC(=O)O[C@H]2c2ccoc2)C1=O 238757461 VOSHSFQHIAVTDA-JKSUJKDBSA-N 272.300 3.119 30 1 CGEF C=C(C(=O)O)[C@@H]1CC2=C(C)CCC[C@]2(C)[C@@H](OC(C)=O)C1 238738208 SJYHSBXOBJXDKM-KMFMINBZSA-N 292.375 3.476 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c[nH]c(=N)cc1Cl 587908108 LQGYHMRELQWHDG-UHFFFAOYSA-N 293.153 3.209 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(O)cccc1O 587901732 PKQGIWJNEUBNRF-UHFFFAOYSA-N 274.703 3.160 30 1 CGEF CC(=O)/C=C/c1cc2c(s1)C(=O)c1ccccc1C2=O 1772615527 IIANWSKIWBNSRT-VOTSOKGWSA-N 282.320 3.126 30 1 CGEF C[C@@H]1[C@@H]2C[C@H](C[C@]2(O)C#Cc2ccccc2)C1(C)C 100944031 IALXVCOWTNLGMF-NYCLONFESA-N 254.373 3.471 30 1 CGEF N#C[C@@H]1CC2c3ccccc3C1(/C=N/O)c1ccccc12 103228139 GSNBQCONDDFFKV-XWXQIBNSSA-N 274.323 3.421 30 1 CGEF CCCCCCCCCC=C1C(=O)O[C@@](C)(OC)[C@H]1O 2356600322 HYRMWBVOZFMSIF-GOEBONIOSA-N 284.396 3.334 30 1 CGEF CC1=CC(=O)[C@H]2C[C@H]1[C@]2(C)CCC[C@@H](C)C(=O)O 2356861101 UFJUADCKYVUHCT-CGEWXTDFSA-N 250.338 3.049 30 1 CGEF COc1ccc(OC/C=C/C#Cc2ccc(O)cc2)cc1 34220424 MYCBDFJVVJREPO-DUXPYHPUSA-N 280.323 3.388 30 1 CGEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cccc(CCN)c1 587904096 BGWXCLOHWZWTFY-UHFFFAOYSA-N 285.774 3.250 30 1 CGEF C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC(=NO)C2=O 2356322529 MEBIIZZKMNMOCQ-XUWXXGDYSA-N 297.354 3.178 30 1 CGEF C=C(C)CN1Cc2cccc3nc(O)n(c23)C[C@@H]1CCC 6381372 WKPOQSWCUHFVGV-AWEZNQCLSA-N 285.391 3.302 30 1 CGEF C=C(C)[C@H]1CC=C(CCC=C(C)C(=O)O)[C@@H](O)C1 2356501090 NPVKVOUUKIDUTL-KBPBESRZSA-N 250.338 3.071 30 1 CGEF CC(C)CCCCCCC=CC#CC=COC[C@@H](O)CO 2356549389 AAYSBNXVIDAGPI-SFHVURJKSA-N 294.435 3.426 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CCC(=O)[C@@]2(C)C1 36406270 CRXWIWHBLVNJSP-LIBKGXAOSA-N 250.338 3.049 30 1 CGEF COc1cc(/C=C\C(=O)/C=C/c2ccc(O)cc2)ccc1O 213198530 QVRYUUYYIWAQHV-FTBRZUGYSA-N 296.322 3.402 30 1 CGEF O/N=C/c1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl 71294751 CWBFECUIDZXHBY-OMCISZLKSA-N 281.670 3.365 30 1 CGEF in-vitro N#CC[C@H]1CN[C@H]2Cc3c(Cl)[nH]c4cccc(c34)[C@H]2C1 83924046 QSRIXAFISHOVGA-UDZFHETQSA-N 285.778 3.353 30 1 CGEF in-vitro C=CCc1cc(OC)c(OC(=O)CC(C)C)c(OC)c1 144506512 JWXZLHSKHNEXMZ-UHFFFAOYSA-N 278.348 3.384 30 1 CGEF O=C1CS/C(=N/N=C2CCCC2)N1Cc1ccccc1 299821353 KZUSNGWFAMDGEK-BMRADRMJSA-N 287.388 3.048 30 1 CGEF C=CCc1cccc2nc(-c3csc(O)n3)[nH]c12 587018279 VEIGKXVCUGAQDY-UHFFFAOYSA-N 257.318 3.121 30 1 CGEF Fc1ccc2nc(C#Cc3ccccc3)[nH]c2c1F 587953027 DEIUAULJNQLYLF-UHFFFAOYSA-N 254.239 3.241 30 1 CGEF C=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccccc21 13661110 JDWCUZYMIGKBCS-UHFFFAOYSA-N 299.395 3.294 30 3 CGEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](OC(C)=O)C(C)=C2C1 2356330854 BXNPZLISNVPPDU-UNEWFSDZSA-N 292.375 3.476 30 1 CGEF CO/N=C1/C=C(C#Cc2csc(C[18F])n2)CCC1 102115900 PQFTVQABLXGQCF-ITPINTSFSA-N 263.328 3.077 30 1 CGEF C=C[C@H](c1ccccc1)c1cc(O)cc(OC)c1O 238762860 ZQSZOQSZOFDPCT-CYBMUJFWSA-N 256.301 3.424 30 1 CGEF N#Cc1ccc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1F 587143730 XUKPJRBILAZVIT-UHFFFAOYSA-N 299.236 3.078 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(F)cc1C#N)O2 587385545 OTYJVIZIGHBZSN-INIZCTEOSA-N 296.301 3.295 30 1 CGEF C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)[C@@H](OC(C)=O)C[C@@H]12 13585375 DPXBPEOSQDXEQD-GCCJCWQESA-N 290.359 3.092 30 1 CGEF C#CCCCCC(=O)c1ncc(-c2ccccn2)o1 13611940 MOTUJBWFEMQPFY-UHFFFAOYSA-N 254.289 3.113 30 1 CGEF C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C\[C@@H](OC(C)=O)[C@@H]12 14453453 ORJVLIMAQARNOU-VJQPYGIDSA-N 290.359 3.092 30 1 CGEF endogenous,in-man CC[C@@]12CCC(=O)C(C)=C1c1ccc3n[nH]nc3c1C2 34633855 SACYYDTXCHOUSC-INIZCTEOSA-N 267.332 3.047 30 1 CGEF N#Cc1ccc2[nH]cc(CC[C@@H]3CCCCN3)c2c1 45336674 ZWQRFANUAIWKQM-AWEZNQCLSA-N 253.349 3.114 30 1 CGEF CCCCC[C@@H]1C(=O)C(Cl)=C[C@@H]1CC(=O)OC 40845936 BZHWXNNGGCQDHY-ZJUUUORDSA-N 258.745 3.068 30 1 CGEF COc1cccc(N/N=C2\C=Cc3ccccc3C2=O)c1 12725831 YWBNPWSLDUVNEN-KNTRCKAVSA-N 278.311 3.373 30 3 CGEF C#CC=C[C@@H]1[C@H](O)CCC[C@@]12CCC[C@@H](CC=CC=C)N2 2356375601 DVQQCRBMIZRHPP-MKXGPGLRSA-N 285.431 3.350 30 1 CGEF C#CCc1c(Cl)cc(N/C=N/OC)cc1Cl 103184582 DHCVMKVVMIVIOX-UHFFFAOYSA-N 257.120 3.171 30 1 CGEF COc1cccc(/N=C/c2c(O)oc3ccccc3c2=O)c1 102536935 BWTOPSVGRKPJPP-VCHYOVAHSA-N 295.294 3.258 30 1 CGEF C=C[C@@H](O)C#CC#CCC=CCCCCCCCC(=O)O 2356679806 HQHIHSWDBHBMOJ-QGZVFWFLSA-N 288.387 3.302 30 1 CGEF CC(=O)N[C@@H](CC(=O)c1ccccc1)c1ccc(C#N)cc1 38295647 DSZCRMXOQUPZRB-KRWDZBQOSA-N 292.338 3.008 30 1 CGEF c1ccc([B-]23Oc4ccccc4N2c2ccccc2O3)cc1 195771995 NLKHHNUZZZZNGA-UHFFFAOYSA-N 286.119 3.456 30 1 CGEF CC1=C[C@]2([C@H]3C[C@@H]1C3(C)C)[S@+](O)CC[S@]2([O])O 621477639 FQWDLYGZSGDGHZ-LGXCGXJNSA-O 276.423 3.033 30 1 CGEF C[C@@H](C#N)c1cccc(-c2nc3nc(Cl)c[nH]c-3n2)c1 587187486 HZRAZPVVNYEKJA-QMMMGPOBSA-N 283.722 3.252 30 1 CGEF COc1cccc(/C=C/C(=O)c2cccc(O)c2O)c1 1772614771 OCDNZFVLXSAJCE-CMDGGOBGSA-N 270.284 3.003 30 1 CGEF C=C(C)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@]2(C)[C@@H]1OC(C)=O 2356495716 BXCVGFDVZMQCBA-BHADISHBSA-N 276.376 3.446 30 1 CGEF N#Cc1cc2cc(N)ccc2n2c1nc1ccccc12 73170089 BVUNKOBJVJUUNM-UHFFFAOYSA-N 258.284 3.095 30 1 CGEF COc1ccc(C2=NOC(=O)/C2=C\c2cccs2)cc1 34800382 VJJOXSFRQIHQOI-LCYFTJDESA-N 285.324 3.101 30 1 CGEF CCCCCCC/C=C\C=C\CC[C@@H]1C[C@@H](O)[C@@H](N)CN1 138855959 SUCIRJXWHXGMLK-XSJVFHHLSA-N 294.483 3.290 30 1 CGEF C=C1C(=O)O[C@H](c2ccc(Br)cc2)[C@H]1C 40404493 WRHLXUQAAKKERL-CPCISQLKSA-N 267.122 3.239 30 1 CGEF Cc1ccc2nc(CSc3ccccc3C#N)[nH]c2n1 586964857 MQMPGRDTGURVNW-UHFFFAOYSA-N 280.356 3.430 30 1 CGEF C=CC(C)(C)c1nc2ccc(C(=O)OCC)cc2[nH]1 587954384 RROIPKCSFPXVQU-UHFFFAOYSA-N 258.321 3.203 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3ccc(CO)cc3[nH]2)cc1 587964890 DTZBIQCKMAFJGV-HJWRWDBZSA-N 292.338 3.260 30 1 CGEF CCC(C)(C)C(=O)N(O)Cc1ccc(F)c(F)c1F 1772608008 YFBROXMJBRPJKH-UHFFFAOYSA-N 275.270 3.258 30 1 CGEF Cc1ccc(C(=O)NO)cc1NCc1ccccc1Cl 1772624162 VCCZMRJGUQIBOG-UHFFFAOYSA-N 290.750 3.380 30 1 CGEF O=C1C(=C(O)c2ccccc2)C(=O)c2ccccc21 104127274 LMYFYBHZOMGFRR-UHFFFAOYSA-N 250.253 3.035 30 3 CGEF CCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1 29129931 NAWINJQHBDRTRT-UHFFFAOYSA-N 291.826 3.128 30 1 CGEF CCc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 100573678 WUUDVRRYARVIBD-UHFFFAOYSA-N 277.323 3.467 30 3 CGEF N#Cc1ccc(Cn2ccnc2)cc1OCc1ccccc1 28254598 AYALFQDFPSJFFM-UHFFFAOYSA-N 289.338 3.382 30 1 CGEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1COC2=O 34299969 WWVGOVDLTMQAQT-FZMWSMFESA-N 286.371 3.057 30 1 CGEF C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC(=O)O 238749963 MWKMUMSWEZPDMP-WMHQRMGPSA-N 266.381 3.232 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(=N)[nH]c2c1 587907418 MKBQQIUFFLQATM-UHFFFAOYSA-N 297.745 3.037 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3cc(F)cnc3[nH]2)cc1 587964753 BZQLTIJTKUSHRT-SREVYHEPSA-N 281.290 3.302 30 1 CGEF CC(=O)C(=Cc1cccc(C#N)c1)C(=O)c1ccccc1 1857623572 IMTZSFDXSDJTSU-UHFFFAOYSA-N 275.307 3.414 30 1 CGEF O=C1C=Cc2ccccc2/C1=C/NNc1ccccc1 13122378 UCXXODHYJPZRFE-VBKFSLOCSA-N 262.312 3.240 30 3 CGEF N#C[C@H]1CC2c3ccccc3C1(C=O)c1ccccc12 103228110 ZILGXZZVBIHQBZ-QCGKTTIDSA-N 259.308 3.160 30 1 CGEF N#CCCN(N)c1nc2cc(Oc3ccccc3)ccc2o1 29465417 CZCZLVBMCNDKLJ-UHFFFAOYSA-N 294.314 3.214 30 1 CGEF O=C(C=Cc1ccc(O)cc1)CCc1ccc(O)cc1 2356582475 JHRMROJFMCSWOU-UHFFFAOYSA-N 268.312 3.313 30 1 CGEF Cc1cc(C[C@H](C#N)c2ccc(O)cc2)ccc1O 40845158 YIBNGSDHFFELKI-CQSZACIVSA-N 253.301 3.256 30 1 CGEF CCCCCCCCCCCN1N=C[C@H]2C(N)=NC=N[C@@H]21 49933157 DLJYXZHFTKHNLD-GOEBONIOSA-N 291.443 3.160 30 1 CGEF CC(C)Oc1ccc2nc(-c3cnc(C#N)s3)[nH]c2c1 587022612 RVKHVQLMBPSXMO-UHFFFAOYSA-N 284.344 3.345 30 1 CGEF C#CCn1ccc2cc(NC(=O)N(CC)CC)ccc21 1857656453 HYOYQHFZKJUMFE-UHFFFAOYSA-N 269.348 3.148 30 1 CGEF CC(=O)/C=C/c1cnc(C)c2c1CO[C@@H](C(C)(C)C)O2 1857764870 APEUFPKXJYZCLU-LQYUOIDQSA-N 275.348 3.273 30 1 CGEF Cc1cc(N(C)C)cc(C)c1NC(=O)/N=C1\CCCN1C 169315556 SNNBEJUPTPRNQB-SAPNQHFASA-N 288.395 3.025 30 1 CGEF CCCCCC/C=C/c1c(O)c(O)cc(O)c1O 169685522 BZSLPCVZZYXZCI-BQYQJAHWSA-N 252.310 3.493 30 1 CGEF O=C(/C=C(O)/C=C/c1cccnc1)/C=C/c1cccnc1 1857570510 ATOOHNXCIXUNGJ-GPNFXWCKSA-N 278.311 3.214 30 1 CGEF Cc1c2ccn(C)cc2c(C)c2c3c(nc12)C=CC(=O)C3=O 207360224 ASRNBWMSEZOXAX-UHFFFAOYSA-N 290.322 3.122 30 1 CGEF CC=CC#CC#CC=CC=CCCCCOC(C)=O 2356499312 BKABLXPQLXVJQL-UHFFFAOYSA-N 256.345 3.415 30 1 CGEF O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2cnccc21 26019919 XNBPJJVVYQPUFY-UHFFFAOYSA-N 284.702 3.023 30 1 CGEF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C(C(C)=O)O[C@@H]12 2356735770 PTWBEKWKZBAVAF-MAQMMGONSA-N 292.375 3.172 30 1 CGEF C=C1C[C@]2(OC)OC(=O)C(C)=C2C[C@H]2C(=C)CC[C@H]12 2356797420 NXCFHBUZQKUKJH-WWGRRREGSA-N 260.333 3.135 30 1 CGEF CCOC(=O)c1csc(N/N=C2/CCC[C@H](C)C2)n1 42922563 WYSNSGVZLXRUES-KOUBLQELSA-N 281.381 3.298 30 1 CGEF C=C(C)c1cc(O)c2c(c1C)[C@@H](C)C[C@@H](OC(C)=O)C2=O 238756569 RHVCJEFKAVVDCB-LKFCYVNXSA-N 288.343 3.355 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(-c3cncc(F)c3)nc2c1 587176663 BYDPDZXKIIAHKL-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF CC(C)OCCC(=O)c1coc2cc(C#N)ccc12 587278459 HGJXTMFQWGXJKV-UHFFFAOYSA-N 257.289 3.302 30 1 CGEF C#CCOc1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1 587563870 LTLSZSPZCWQZMQ-UHFFFAOYSA-N 273.295 3.114 30 1 CGEF CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(F)cc1 1857600907 MGBWGQZSHVVESF-MDZDMXLPSA-N 277.339 3.213 30 1 CGEF CC1=C(O)[C@](C)(CC#Cc2ccc(C#N)cc2)SC1=O 13588811 CTZOOJPWEGNMJS-INIZCTEOSA-N 283.352 3.164 30 1 CGEF Oc1ccccc1C=NC[C@@H]1CCCN2CCCC[C@@H]12 2356850004 PZKPUCBACATPMB-HOCLYGCPSA-N 272.392 3.076 30 1 CGEF CCCN1C=Nc2ccc3nc(C#N)sc3c2C1 49938327 YLNNITLXZLUACZ-UHFFFAOYSA-N 256.334 3.053 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(CC#N)nc1 587908409 UOQFPTULQHCDFA-UHFFFAOYSA-N 282.730 3.209 30 1 CGEF N#Cc1cccc2nc(-c3cnc(Cl)s3)[nH]c12 587023372 OPLRTBOCMPQIQX-UHFFFAOYSA-N 260.709 3.211 30 1 CGEF COc1cc(C)ccc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 587925948 UGQVKVDNXDRZAT-UHFFFAOYSA-N 298.733 3.467 30 1 CGEF C(=N\Nc1ccc(-c2cnco2)cc1)\c1ccncc1 166474422 GPTKXXNIQOIWRR-NVMNQCDNSA-N 264.288 3.183 30 1 CGEF COC(=O)[C@@H]1C(O)=C/C(=N\Cc2ccccc2)CC1(C)C 26667839 VYRSALNREUAHPK-VUODPORTSA-N 287.359 3.289 30 1 CGEF CC=CC#CC#CCC=CCCCC[C@H](O)CC(=O)OC 2356426922 KKSHTUAUFAWTMU-KRWDZBQOSA-N 288.387 3.000 30 1 CGEF CCCCCCCCCC=C1C(=O)O[C@H](C)[C@H]1O 2356508128 QSSHGBYNUZHOCF-TZMCWYRMSA-N 254.370 3.360 30 1 CGEF C=C[C@](C)(O)CCC=C(C)COC(=O)[C@@H](C)CC 2356735036 QYTRSCHUUMFPIG-ZFWWWQNUSA-N 254.370 3.239 30 1 CGEF C[C@@H](C=O)CC[C@H](O)CCCCCCCC=CC(=O)O 2356778286 QNJHWYSAKHZUJL-HUUCEWRRSA-N 284.396 3.334 30 1 CGEF C=C1[C@H]2C[C@H](OC(C)=O)[C@@]1(C)[C@]1(C)CCC(C)=C[C@@H]1O2 2356811848 BGSANDMRZPCQBG-HMDCTGQHSA-N 276.376 3.398 30 1 CGEF C[C@]12CC[C@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1COC2=O 34299971 WWVGOVDLTMQAQT-YDRHNJASSA-N 286.371 3.057 30 1 CGEF CC[C@@]12CCC(=O)C=C1c1ccc3[nH]ncc3c1C2 34799666 KUCGCBYXZWCFQC-INIZCTEOSA-N 252.317 3.262 30 1 CGEF CC1=CC(=O)[C@@H](C(C)=Nc2cccc(Cl)c2)C(=O)O1 255980087 IYZVOUCJWLJXEN-CYBMUJFWSA-N 277.707 3.078 30 3 CGEF COc1ccc(Cl)cc1C#Cc1cc(C#N)c(O)nc1C 587902618 IMWCXOATJCDDCH-UHFFFAOYSA-N 298.729 3.029 30 1 CGEF CCn1ccnc1/C=C/C=C/C(=O)/C=C/c1ccccn1 1772655415 YBMCLINIPFULRU-BYKQGOFGSA-N 279.343 3.150 30 1 CGEF O=C(C/C=N/c1ccc2c(c1)OCO2)c1cccs1 169688489 HRTHWMNQOWWNHY-GIDUJCDVSA-N 273.313 3.452 30 1 CGEF CCCc1c(C#N)cn(-c2ccc(C(=O)O)cc2)c1C 200832473 BTSLRPHDTFTNKY-UHFFFAOYSA-N 268.316 3.308 30 1 CGEF N=C(CS)NCCCC12CC3CC(CC(C3)C1)C2 1995457 WWDZZHKCSFNFNK-UHFFFAOYSA-N 266.454 3.480 30 1 CGEF C=C1C[C@@H]2C[C@H](C(C)C)CC[C@@H]2C=C1[C@@H]1C[C@@H](O)C(=O)O1 2356562584 XGQCVHNPQMRYDI-ZJPZJRRFSA-N 290.403 3.238 30 1 CGEF CC(=CC(=O)c1cc(O)ccc1O)CCC=C(C)C(=O)O 2356665050 RNESCYAQSWYFLZ-UHFFFAOYSA-N 290.315 3.038 30 1 CGEF C=C1[C@H]2C[C@H]3N(CC[C@]34c3ccccc3N[C@H]14)C[C@@H]2CC 2356777069 MHEUHLQRJISMND-MFVLPEOLSA-N 280.415 3.409 30 1 CGEF Cc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(C#N)c2)cc1 45195480 NNXOJWKUNVHHHV-BEFAXECRSA-N 294.398 3.121 30 1 CGEF COc1ccc2[nH]ccc(=NN=Cc3cccc(F)c3)c2c1 299810640 QOWWJODALVSKOM-UHFFFAOYSA-N 295.317 3.250 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C)nc1O 587903737 XVFSWELUBFCXJX-UHFFFAOYSA-N 287.746 3.466 30 1 CGEF COc1cnc(-c2nc3cc(C#N)ccc3[nH]2)cc1Cl 587064729 ONFKHUWKBFEEBI-UHFFFAOYSA-N 284.706 3.159 30 1 CGEF C#CCOc1ccc(-c2nc3cc(F)c(OC)cc3[nH]2)cc1 587563098 DDNAUUCAUZPZOJ-UHFFFAOYSA-N 296.301 3.390 30 1 CGEF CCCN(CCC)C(=O)/C=C/C(=O)c1ccccc1F 1857552132 GRLOWGHIGVOMJS-MDZDMXLPSA-N 277.339 3.213 30 1 CGEF O=C1C=C(c2cc(F)ccc2F)c2ccccc2C1=O 13443874 VACHASKRNSXSIM-UHFFFAOYSA-N 270.234 3.162 30 1 CGEF CC1(C)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3[C@H](O)C[C@H]12 2356489140 LSFSVKWQTQTFDP-KCYZZUKISA-N 262.393 3.489 30 1 CGEF CC(=O)[C@@H](C#N)C(=S)Nc1ccc(C(F)(F)F)cc1 8464822 CQFSFPNSCXPPOG-SNVBAGLBSA-N 286.278 3.173 30 1 CGEF CN(C)C[C@@H]1C[C@@H]1c1ccc2ccc(C#N)cc2c1 28960508 OUMLAORSIFDYJV-DLBZAZTESA-N 250.345 3.377 30 1 CGEF Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1 58534036 JHLDQKUSWAUHCQ-UHFFFAOYSA-N 254.264 3.258 30 1 CGEF in-vivo N#Cc1c(N)nc2c(c1-c1ccccc1Cl)C(=O)CCC2 28871881 YUYDWWKDDBDASE-UHFFFAOYSA-N 297.745 3.375 30 1 CGEF CCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(=O)N(C)C 43397074 VMPOWSJPZRKXRB-HZPDHXFCSA-N 297.439 3.332 30 1 CGEF N#Cc1ccc2ccc(OCC3CCNCC3)cc2c1 40833582 ZINGRQZUIVEPKX-UHFFFAOYSA-N 266.344 3.090 30 1 CGEF in-vivo Cc1c(C#N)ccc([C@](O)(C2CC2)C(F)(F)F)c1C 653861093 UYXVVSWJILONOU-CYBMUJFWSA-N 269.266 3.335 30 1 CGEF C=CCC(C)(C)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587954443 VHOKQMWVGHTUFV-UHFFFAOYSA-N 298.434 3.168 30 1 CGEF C=CCc1[nH]c2cccc([N+](=O)[O-])c2c1NC(=O)OCC 587647297 VAJHBRLFDSXSIS-UHFFFAOYSA-N 289.291 3.373 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C#N)cc1)O2 587387502 SSRPESJJEHPZPL-SFHVURJKSA-N 292.338 3.330 30 1 CGEF COc1cncc2nc(CSc3ccccc3C#N)[nH]c12 586964685 JNSDCMHBQKZAJI-UHFFFAOYSA-N 296.355 3.130 30 1 CGEF C#CCOc1ccc(-c2nc3cc(C)nc(C)c3[nH]2)cc1 587563476 HZHLSRUXEWTTTL-UHFFFAOYSA-N 277.327 3.254 30 1 CGEF Cc1nc2c(OCc3ccccc3)cccn2c1C#N 27995983 ABLMLHNYPPMBHL-UHFFFAOYSA-N 263.300 3.093 30 1 CGEF C=C1C[C@@H](c2c(OC)ccc3ccccc23)OC1=O 653905776 WZXNPQNPEBRJDW-AWEZNQCLSA-N 254.285 3.393 30 1 CGEF CC(C)(C)OCC(=O)c1coc2cc(C#N)ccc12 587279340 RWZUUEOEBCHPMW-UHFFFAOYSA-N 257.289 3.302 30 1 CGEF C=CC[C@@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587405029 IQPBLYVCBGKRJO-INIZCTEOSA-N 257.333 3.267 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2c1CNCC2 587911011 DTMCOWBZUJADSY-UHFFFAOYSA-N 297.785 3.394 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1C#N)O2 587385279 CBSJVJDHQRVURL-MRXNPFEDSA-N 278.311 3.155 30 1 CGEF C=CC[C@H](C(=C)C)S(=O)(=O)c1ccc(C)cc1 478243 RASUWTLNJHGDQM-CQSZACIVSA-N 250.363 3.290 30 1 CGEF CCCCCCCSC(=O)NC(=O)c1csnn1 103212059 YGSADQUVBMSUJN-UHFFFAOYSA-N 287.410 3.092 30 1 CGEF CC=CC=C(C)C=CC=CC=CC(=O)NC1=C(O)CCC1=O 2356817431 DKVWJYWSRQMGFQ-UHFFFAOYSA-N 299.370 3.426 30 1 CGEF O=[N+]([O-])c1ccc2nc(/N=C/c3cccs3)[nH]c2c1 71295691 TWHVHHZLLIJCMC-NTUHNPAUSA-N 272.289 3.283 30 1 CGEF COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(O)c1 213818556 LOUBKMCKRZABQN-WEVVVXLNSA-N 270.284 3.003 30 1 CGEF biogenic CC1=CC(=O)[C@H](C(C)=Nc2cccc(Cl)c2)C(=O)O1 255980088 IYZVOUCJWLJXEN-ZDUSSCGKSA-N 277.707 3.078 30 3 CGEF N#Cc1cnn(C(=O)Cc2ccc(-c3ccccc3)cc2)c1 299828636 ODWDTOFDTZBVRJ-UHFFFAOYSA-N 287.322 3.305 30 1 CGEF Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1 12524263 LKOMWLJLHQKXPZ-LICLKQGHSA-N 265.272 3.193 30 1 CGEF N#Cc1cn(-c2cc(C(=O)O)ccn2)cc1C1=CCCCC1 200823276 GJYJEPUNDYBSKZ-UHFFFAOYSA-N 293.326 3.400 30 1 CGEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1cc(C)on1 1857753825 JFPKKNKUTRYVKH-SJFBBLFCSA-N 285.347 3.446 30 1 CGEF CC(NC(=O)CCc1ccccc1)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356531266 UWKYXMTWURYDJA-KBXCAEBGSA-N 297.398 3.254 30 1 CGEF CC(=O)C=CC=C(C)C=C[C@@]1(O)C(C)=CC(=O)CC1(C)C 2356586126 MIYVERRWVRMENF-GOSISDBHSA-N 288.387 3.311 30 1 CGEF Cc1ccc(C)c2c1NC1=C([C]2N)C(=O)CC(C)(C)C1 2356854865 NNYIKMFLOFMVST-UHFFFAOYSA-N 269.368 3.211 30 1 CGEF CC1=CN2NC(=NC(=O)Nc3ccccc3)S[C]2S1 2356858624 CFFUNYZDVSIOKO-UHFFFAOYSA-N 291.381 3.183 30 1 CGEF COc1c(C2CCC2)ccc(-c2ncc(N)nc2C#N)c1F 212140060 RWDSZWNVYRUBLM-UHFFFAOYSA-N 298.321 3.013 30 1 CGEF C(=NN1CCCCCC1)c1ccc2ccccc2n1 254046279 OVUNTSIMUSJINY-UHFFFAOYSA-N 253.349 3.445 30 3 CGEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)N)nc1 587908507 YSTFBYYRYMHJGL-NSHDSACASA-N 286.762 3.163 30 1 CGEF CCOC(=O)[C@@H](C#N)c1[nH]c2cc(Cl)c(F)cc2c1C 587631075 WRPWNQLHEMWVEE-VIFPVBQESA-N 294.713 3.439 30 1 CGEF N#Cc1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1 587024029 ZZYWORJYWCGEQG-UHFFFAOYSA-N 260.709 3.211 30 1 CGEF N#Cc1c([C@H]2CCOC2)[nH]c2ccc(F)c(Cl)c12 587630580 LYBDEWIYYCORDP-ZETCQYMHSA-N 264.687 3.336 30 1 CGEF N#CCC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772629657 HNAYYWRIWQVPKF-HAQNSBGRSA-N 294.362 3.183 30 1 CGEF CN(/C=C/c1ccccc1)C(=O)[C@H]1O[C@H]1c1ccccc1 14592883 SZEAIHVOVOPANP-CPQFKCLQSA-N 279.339 3.256 30 1 CGEF endogenous,in-man COc1ccc(/C=C/C(=O)/C=C/c2ccccn2)cc1OC 1857759974 CGTPMZYLCLFDKC-OAMUUVBCSA-N 295.338 3.395 30 1 CGEF C=CC(C)(C)[C@@H]1c2occc2C(OC)=C2C=CC(=O)O[C@@H]21 2356401406 CRBIQVBSZSXRGV-CJNGLKHVSA-N 286.327 3.428 30 1 CGEF O=C(O)/C(O)=C/C(=O)c1csc(Cc2ccccc2)c1 101912398 JSKZBUDXJJHWMH-ZSOIEALJSA-N 288.324 3.048 30 1 CGEF CC1=CC(=O)C[C@]2(C)CC[C@H]([C@H](C)C(=O)O)C[C@H]12 2356668480 RKRIJUSILNHJKD-MEDZGJRSSA-N 250.338 3.049 30 1 CGEF C=CC[C@]1(O)C=CC[C@@H]2[C@H]3[C@H]4[C@@H](OC(C)(C)C)[C@H]2[C@H]1[C@H]34 195430428 VYCVHKJEURGJOS-ILGDOUCSSA-N 274.404 3.175 30 1 CGEF O=C(O)c1ccccc1-c1ccc(CS)cc1C(=O)O 95573630 CSXKURWTVKHVFU-UHFFFAOYSA-N 288.324 3.180 30 1 CGEF N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccoc3)cc12 473123185 KZSZKBQXNVVBFG-UHFFFAOYSA-N 260.256 3.243 30 1 CGEF C=CCc1cccc2nc([C@H](O)c3cccc(O)c3)[nH]c12 586890993 MCAYIRLWHONKGI-MRXNPFEDSA-N 280.327 3.079 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C)n1 587910647 LXMUNAUXIQBTCR-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](C(C)(C)CCC#N)O2 587386990 NNWNFOLZJMRIKU-CQSZACIVSA-N 272.348 3.241 30 1 CGEF CC(C)Cc1cnc(C(=O)/C=C/c2ccc(O)cc2)cn1 5962869 YUXBARAKKNGZSH-VMPITWQZSA-N 282.343 3.277 30 1 CGEF N=c1sc2cc(OC(F)(F)F)ccc2n1CCS 12303 WEXNVDWNQQLBDQ-UHFFFAOYSA-N 294.323 3.011 30 1 CGEF Cc1ccc(C(=O)OC2=CC(=O)c3ccccc3C2=O)cc1 163528 DYTZMZHJBZDCNH-UHFFFAOYSA-N 292.290 3.115 30 1 CGEF CC1(C)CC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C1 144818892 BJXNBMQKERYEQJ-UHFFFAOYSA-N 290.366 3.244 30 1 CGEF C=C(C)[C@H](CO)C/C=C(/C)CCC[C@H](C)C(=O)O 206880097 GRLWJUVQYWFKEO-KGKULNKVSA-N 254.370 3.398 30 1 CGEF N#C[C@H](c1ccc(O)cc1)[C@H](C#N)c1cccc(O)c1 27431898 BADKZHZZWRDDGZ-HZPDHXFCSA-N 264.284 3.012 30 1 CGEF C/C1=C/CC[C@H](C(=O)O)CCC(C)(C)/C=C/C1=O 103565370 GALFZAGSUZFYSE-HQGCQUINSA-N 250.338 3.359 30 1 CGEF biogenic,in-vitro COc1ccc(/C=C/C(=O)c2ccccc2N)cc1 33847827 GIEOBFHMXDZZOP-DHZHZOJOSA-N 253.301 3.174 30 1 CGEF C=CCNC(=O)C(C)(C)[C@@H](O)CCCCCCC 44406701 MHAHJIOUYCWVQO-ZDUSSCGKSA-N 255.402 3.036 30 1 CGEF CCCCN(C)C(=S)N/N=C\c1c[nH]c2ccccc12 40833631 AGZKTDHBJLGSLG-BOPFTXTBSA-N 288.420 3.108 30 1 CGEF O=[N+]([O-])c1ccccc1/C=N\N=c1/cc[nH]c2ccccc12 48308856 MQTKDDJFPIBTLA-WQRHYEAKSA-N 292.298 3.011 30 1 CGEF COC1=CC(=O)C2=C(C[C@]3(C)CCC=C(C)[C@@H]3C2)C1=O 238755849 JAAVCMIVHLOCJJ-GUYCJALGSA-N 272.344 3.122 30 1 CGEF CCCCCCCCCCOc1nc(N)nc2[nH]cnc12 95605265 JUQMXENNCVYYRR-UHFFFAOYSA-N 291.399 3.455 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccccc1NC=O 587903003 UKYBTFBWZACNOY-UHFFFAOYSA-N 285.730 3.317 30 1 CGEF C=C1C[C@@]2(C)[C@H](CC1=C(C)C)[C@](C)(O)CC[C@H]2O 2356484154 KFHFJXFHORJKGH-XUWVNRHRSA-N 250.382 3.201 30 1 CGEF COC1=CC(=O)C(C(=O)C=Cc2ccccc2)=C(O)C1(C)C 2356493549 WSDGCFPVOKQCPI-UHFFFAOYSA-N 298.338 3.220 30 1 CGEF C=C(CCCCO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@@H]2C1 2356668259 JPCBNOLAAJWSEX-DZVNLGKHSA-N 296.451 3.034 30 1 CGEF O=C1C2=C3C4=C(C=CC(=O)[C@H]4C=C2)C=C[C@H]3c2ccccc21 2356696373 WRMKFXHNZVCYSC-DZGCQCFKSA-N 284.314 3.454 30 1 CGEF C[C@@H]1Oc2ccc(C#N)cc2N(Cc2ccc(F)cc2)C1=O 61895497 MBUWNUCZLXZCQA-NSHDSACASA-N 296.301 3.011 30 3 CGEF N#Cc1cccc(-c2cncc(CNC3CCCC3)n2)c1 71410698 KFULYJVTXWMLFG-UHFFFAOYSA-N 278.359 3.047 30 1 CGEF CCOc1cc(C=NN2CCCCCC2)ccc1O 254019386 WOMSRBXIMSGNEO-UHFFFAOYSA-N 262.353 3.001 30 1 CGEF C[C@@H]1C[C@@](O)(C#Cc2cccc3ccccc23)[C@H](C)CN1C 5275431 UATGXLFLKRXZBK-QINHECLXSA-N 293.410 3.283 30 1 CGEF Cc1cc2c(cc1O)[C@@]1(C)CC[C@H](O)C(C)(C)C1=CC2=O 13335299 XKTPGZPMUGPQQP-FUHWJXTLSA-N 286.371 3.262 30 1 CGEF biogenic,in-vitro Cc1c(/N=C/CCCN)c(O)c2ccccc2c1O 169716710 FVJAFLWTBKFWKF-RQZCQDPDSA-N 258.321 3.001 30 1 CGEF CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)CC(=O)O 2356377942 QLIJDZRMCHOSHG-GXFFZTMASA-N 252.354 3.439 30 1 CGEF C#CCSc1nncn1-c1cccc(C(F)(F)F)c1 103282471 RXHGTEOINHNDAZ-UHFFFAOYSA-N 283.278 3.011 30 1 CGEF Cc1nc(C#Cc2cncc(-c3cccnc3)c2)cs1 28352046 UUYKOGNLETXYOL-UHFFFAOYSA-N 277.352 3.308 30 1 CGEF CCCCCCC[C@]1(c2ccncc2)CCC(=O)NC1=O 36087913 XOABVSOETOFQEL-QGZVFWFLSA-N 288.391 3.117 30 1 CGEF C=C(C)C(=O)c1ccc(OCc2nc(C)no2)c(C)c1C 45261477 DVHJSAXVYLLRKM-UHFFFAOYSA-N 286.331 3.333 30 1 CGEF C=CC(C)(C)c1nc2ccc(CC(=O)OCC)cc2[nH]1 587954285 NABUGORAFCCGKR-UHFFFAOYSA-N 272.348 3.132 30 1 CGEF Cc1ccc(-c2nc3cccc(C(=O)O)c3[nH]2)cc1C#N 587189159 ZFOOFCWXVXRJTP-UHFFFAOYSA-N 277.283 3.108 30 1 CGEF CCN1C(=O)c2ccccc2N/C1=C\C=C1C=CC(=O)C=C1 13119247 VVSJWUITPAGCKR-SFQUDFHCSA-N 292.338 3.037 30 3 CGEF CC[C@]1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O 28095115 JZBRJAYYIUVRPT-MRXNPFEDSA-N 256.301 3.142 30 1 CGEF C=C1CCC(OC(C)=O)=C(C)CC[C@@H](C(C)(C)O)CC1=O 2356398962 IULUGGNZUILXOI-CQSZACIVSA-N 294.391 3.300 30 1 CGEF N#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@H]1CO2 26167991 JLHYDFVXCXCPKN-FUHWJXTLSA-N 290.366 3.166 30 1 CGEF O=C(O)c1ccc(/C=N\Nc2ccc(F)cc2F)cc1 33676343 TTWUQQLVIUQQFT-IUXPMGMMSA-N 276.242 3.109 30 1 CGEF C[C@@H]1C[C@H](O)c2ccc(-c3ccc(C#N)n3C)cc21 45261641 JQJZUJOSCOJKOM-HWPZZCPQSA-N 252.317 3.104 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)o1 587911968 AEQPKHZZTHCSCG-UHFFFAOYSA-N 257.676 3.213 30 1 CGEF CC[C@]1(CN(C)C)CC/C(=C\c2ccc(OC)cc2)C1=O 5808317 WLVBLZIKYHODFR-NKAIQICCSA-N 287.403 3.400 30 1 CGEF CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 3948262 CMJSIPQFDNXSOL-OLZOCXBDSA-N 253.349 3.237 30 1 CGEF C=C(CCCCO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1 85549898 JPCBNOLAAJWSEX-TXTZMMAHSA-N 296.451 3.034 30 1 CGEF biogenic,in-vitro Cc1cc(O)c([C@@H](C)CC[C@H]2OC2(C)C)cc1O 95577366 QZCXPMLWPINATB-LKFCYVNXSA-N 250.338 3.467 30 1 CGEF COc1cc(O)ccc1/C=C/C(=O)[C@@H]1C=CC(O)=CC1 238784270 MKAWKHWIDKHEBG-FZPLPXEFSA-N 272.300 3.001 30 1 CGEF O=C(/C=C/C=C/c1ccccn1)/C=C/c1ccccn1 653791359 OGVXZMLHWLBJEC-QJNPAEAJSA-N 262.312 3.329 30 1 CGEF COc1ccc(Cl)cc1C#CC/C(C)=C/C(=O)O 587897944 BBKVPLRDWDLEAZ-CSKARUKUSA-N 264.708 3.121 30 1 CGEF COc1ccc([C@@H]2OC(O)=C(C)C(=O)C2(C)C)cc1OC 2491637 JXPNHRZUFGCGPR-AWEZNQCLSA-N 292.331 3.160 30 1 CGEF CN(O)/C=C(\C(=O)c1ccccc1)c1ccccc1 27330952 WVCWTLPPBJXHJK-QINSGFPZSA-N 253.301 3.231 30 1 CGEF N#Cc1ccc(N2[C@@H]3CC[C@@H]2CC(=O)C3)c2ccccc12 100438628 GQSWLDCYPZRVFY-ZIAGYGMSSA-N 276.339 3.412 30 1 CGEF CN=C1C=CC(=C(N)c2ccc(NC)c(C)c2)C=C1C 2356874164 YTMHBHWKCGWZGK-UHFFFAOYSA-N 267.376 3.293 30 1 CGEF CCCCCC/C=C/[C@@H]1CC2=C(O1)[C@H](O)CCC2=O 49783622 CPAQHEJNJNOQTQ-HBCWJJAPSA-N 264.365 3.280 30 1 CGEF C(=N/N1CCN(c2ccccc2)CC1)\C1CCCCC1 299851843 KPDWJVOURGNMCN-OBGWFSINSA-N 271.408 3.375 30 1 CGEF CCc1ncc(C#Cc2cc(Cl)ccc2OC)cc1N 587909197 LNJSTBDJDGIRQK-UHFFFAOYSA-N 286.762 3.288 30 1 CGEF C#C[C@@H]1CCC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447128 LYELBDOZWWTAEI-YRILPIOLSA-N 282.339 3.005 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@]([C@@H](C)C#N)(C(C)(C)C)O2 587387307 QMWOLAANMXTMIB-GTNSWQLSSA-N 286.375 3.487 30 1 CGEF N#Cc1ccc(-c2nc3cncc(Cl)c3[nH]2)cc1F 587144660 PKDUCQADJGAVID-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF C=C(C)c1ccc([C@H]2C[C@H]3CC[C@@H](N3)[C@@H]2C(=O)OC)cc1 100949849 FIISMIHWBCMEDD-QBPKDAKJSA-N 285.387 3.117 30 1 CGEF Cc1nc2n(c1CC#N)CCC[C@H]2OCc1ccccc1 26180152 CDOWFLNNCPEXOO-MRXNPFEDSA-N 281.359 3.309 30 1 CGEF CC1=CC(=O)OC[C@]2(C)O[C@H]2CCC(C)=CCC1 2356605153 VGUQENRWYHPLGV-ZFWWWQNUSA-N 250.338 3.154 30 1 CGEF CCO/N=C(/C/C=N/OCC)c1ccc(OCC)cc1 98081838 LBRXOVAKYDFHBM-LRXYHQOISA-N 278.352 3.238 30 1 CGEF Cc1cc2nc(-c3ccc(F)cc3C#N)[nH]c2c(C)n1 587159304 XJCRUSZXFFYVLZ-UHFFFAOYSA-N 266.279 3.253 30 1 CGEF C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)CCCC(C)=C2[C@@H]1O 2356573961 IAZFTGJFUYMIBY-DIECFANBSA-N 278.392 3.382 30 1 CGEF C[C@]12CCC[C@]3(C)CC[C@@H](C=CC(=O)O)C[C@@]13O2 2356754076 CZFYTAOSDOKUHD-RZFFKMDDSA-N 250.338 3.145 30 1 CGEF [N-]=[N+]=Nc1ccc(C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1 45354748 FQPFLWHGJXPXBW-UHFFFAOYSA-N 293.290 3.339 30 1 CGEF COc1cc2oc(=O)ccc2cc1C[C@H]1O[C@]1(C)C(C)C 238766383 VYLOOFXKQLORIU-NVXWUHKLSA-N 288.343 3.158 30 1 CGEF CCOC(=O)c1c(C)nc(O)c(C#N)c1-c1ccc(C)cc1 653857009 JQNDGTZADVDREX-UHFFFAOYSA-N 296.326 3.119 30 1 CGEF COc1cc2c3c(c1)O[C@H](C(C)(C)CCC#N)[C@@H](C2)C3=O 587428241 IXKPDZBNVZIOHA-LRDDRELGSA-N 285.343 3.141 30 1 CGEF COc1cc2c3c(c1)O[C@]([C@H](C)C#N)(C(C)(C)C)[C@@H](C2)C3=O 587428100 NHVVOJBABFUGBY-LNSDYSHSSA-N 299.370 3.387 30 1 CGEF CCCN(CCC)C(=O)/C=C/C(=O)c1ccccc1OC 1857602545 GOWJXGXFQZZZCH-ZHACJKMWSA-N 289.375 3.083 30 1 CGEF CCn1ccnc1/C=C/C(=O)/C=C/C=C/c1nccs1 1772587952 FPSCPDKABXXQFO-NKYSMPERSA-N 285.372 3.211 30 1 CGEF C=C1C(=O)O[C@@H]2C[C@@](C)(CCCC(C)=O)CC[C@H]12 14620199 SDBXBJLDEPNBHF-NFAWXSAZSA-N 250.338 3.034 30 1 CGEF CCn1ncc2c(OCc3ccc(C#N)cc3)cc(C)nc21 3412780 QKORJTKJSBWIMU-UHFFFAOYSA-N 292.342 3.210 30 3 CGEF Cc1ccc(/C=N\c2ccc(C(=O)O)c(O)c2)cc1 105950120 JKSDUQLAPPRUFO-SXGWCWSVSA-N 255.273 3.149 30 1 CGEF C/C(=N\N=C(/S)Nc1ccc(C)cc1N)c1ccccn1 29214675 QAGIBOKOZYFEGH-YBFXNURJSA-N 299.403 3.094 30 1 CGEF C(#Cc1ccccn1)C1=C[C@@H](Oc2cccnc2)CCC1 28525097 QWERJDMEHCRBGB-KRWDZBQOSA-N 276.339 3.386 30 1 CGEF C=CC[C@H]1Cc2cccc(OC)c2C[C@@H]1NCCC 27738179 VSQCOYGHYYVARS-HOCLYGCPSA-N 259.393 3.354 30 1 CGEF C=C(C(=O)O)[C@@H]1CCC2=C[C@H](OC)C[C@@H](C)[C@]2(C)C1 2356775364 KQKVTGHCQMILPT-AEKOTVAKSA-N 264.365 3.415 30 1 CGEF C/C(O)=N\c1cnc(-c2cc(C)c(O)c(C)c2)cn1 61930163 FPCQCUPMDHUKOW-UHFFFAOYSA-N 257.293 3.074 30 1 CGEF Cc1noc(C)c1-c1ccc(/C=C/C(=O)NO)c(Cl)c1 84759629 ISIYPXHNZZIKMU-AATRIKPKSA-N 292.722 3.130 30 1 CGEF C=C1C=CC(=O)c2ccc3cc(O)c(OC)c(OC)c3c21 95912027 KBPCVDBFVAHJRF-UHFFFAOYSA-N 282.295 3.328 30 1 CGEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc2ncnn2c1C 587912060 FPFQLJGNGDSXCA-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF COc1cc2c3c(c1)O[C@H](c1ccccc1C#N)[C@@H](C2)C3=O 587427201 CLHCOMJASWYKMH-KBXCAEBGSA-N 291.306 3.056 30 1 CGEF C=C[C@]1(Cc2ccccc2F)NCCc2ccc(O)cc21 963329376 NLNCBHXARFPWJC-GOSISDBHSA-N 283.346 3.301 30 1 CGEF O=C1C=C(c2ccccc2)C(=O)C2=C1c1ccccc1CO2 1772582355 FLMJDSCWVOKENT-UHFFFAOYSA-N 288.302 3.163 30 1 CGEF CC1(C)C=C(Cn2ccccc2=O)c2cc(C#N)ccc21 13820475 ZOSBFEPDNBUZFA-UHFFFAOYSA-N 276.339 3.095 30 1 CGEF C=CCO[C@H]1[C@@H]2C[C@H](N=N2)[C@@H]1CCCCCCC(=O)O 169314882 MWXINCQLVMHVHL-PWNZVWSESA-N 280.368 3.206 30 1 CGEF O=C1/C(=C/c2cccc(Cl)c2)Oc2cc(O)cc(O)c21 53243225 LWVKPNYRVVIXDQ-ACAGNQJTSA-N 288.686 3.367 30 1 CGEF CC1(C)CC(=O)C(/C=N/c2ccc3c[nH]nc3c2)=C(O)C1 101632862 DMEUJPJIOWYDGW-RQZCQDPDSA-N 283.331 3.466 30 1 CGEF C=C(C)[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(C)[C@@H](O)C2 2356719363 WATWOEXGUMDWTP-RDDKANTKSA-N 278.392 3.238 30 1 CGEF O/N=C(/c1ccccc1-c1ccccc1)n1ccnc1 72103365 RMWRRYKSOGQQAX-VLGSPTGOSA-N 263.300 3.234 30 1 CGEF C=C1c2ccoc2C[C@@]2(C(=O)OC)[C@H](C)CC[C@@]12C 238773597 WYCSEWZLGFMMRF-VFVAKGGASA-N 260.333 3.445 30 1 CGEF CC[C@@H](C)[C@@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1 587386090 HYYQGMXMULYEIV-BDJLRTHQSA-N 272.348 3.241 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1 587159348 ZMRDGHKMLGZTJX-UHFFFAOYSA-N 282.234 3.149 30 1 CGEF C=CCn1cc([C@H]2c3c(F)cccc3C[C@H]3CCCN23)cn1 963099209 AANLNTFZERZMSN-QAPCUYQASA-N 297.377 3.318 30 1 CGEF CCOC(=O)/C=C/C(=O)c1cccc2ccccc12 1857558836 PPWFQPLAIHDQGR-ZHACJKMWSA-N 254.285 3.142 30 1 CGEF CC(=O)N(O)C(=O)/C=C/c1cccc(Oc2ccccc2)c1 13550055 REDOCAPSVCSQLX-ZHACJKMWSA-N 297.310 3.256 30 1 CGEF in-vivo CCCCCCCc1[nH]c2ccncc2c(=O)c1C(=O)O 169308247 QCERRMIPJNLRFA-UHFFFAOYSA-N 288.347 3.134 30 1 CGEF N#C[C@H](c1cc(Cl)ncn1)c1nc2ccccc2s1 6584383 UJUCUFQXQWOTOY-MRVPVSSYSA-N 286.747 3.395 30 1 CGEF CC1(C)C=C(N2CCCCC2=O)c2ccc(C#N)cc2O1 26828552 KOZUFGYAKNMNJG-UHFFFAOYSA-N 282.343 3.083 30 1 CGEF O=C1/C(=C/c2ccc(Cl)cc2)Oc2cc(O)cc(O)c21 53243002 WMGZQJGHNGLNMR-ACAGNQJTSA-N 288.686 3.367 30 1 CGEF C#CC=CC[C@@H]1CCC[C@@H]2[C@@H]1CC[C@@H]1CC[C@@H](CCO)N12 2356436329 IQTIQAXNJBRKRG-ICBNADEASA-N 287.447 3.360 30 1 CGEF CC(C)COc1ncccc1/C(=N/O)N1[C@@H](C)CC[C@@H]1C 72101436 QEKSLLACGSAZBS-WWTZIWLLSA-N 291.395 3.125 30 1 CGEF Cc1nn(-c2ccc(Cl)cc2Cl)cc1C#N 96938391 SAXMRCKSTGOYJC-UHFFFAOYSA-N 252.104 3.359 30 1 CGEF Cc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1F 587191501 QOBNPZNTYPULBH-UHFFFAOYSA-N 267.263 3.255 30 1 CGEF C=C(C)C(=O)OCCOC1=C[C@@H]2C[C@H]1[C@@H]1CCC[C@@H]21 100051346 BSORNSOZDOIQPU-FQUUOJAGSA-N 262.349 3.072 30 1 CGEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)C[C@H](OC(C)=O)C[C@H]2C 2356328501 WPCVCYGPRDXBPB-LCSDZXHASA-N 276.376 3.446 30 1 CGEF COc1ccccc1C=CC(=O)c1c(O)cccc1OC 2356419085 GVVLHIHVOVHJPN-UHFFFAOYSA-N 284.311 3.306 30 1 CGEF C=C(C)COc1cccc(C2=C(O)/C(=C\CC)NC2=O)c1 101254963 MGBICGBXUSHXHM-MKMNVTDBSA-N 285.343 3.334 30 1 CGEF CNCC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13CC(=O)C(C)=C3C2 2356565294 VHQHXQZNFNQVAX-VGOVLVCLSA-N 261.409 3.328 30 1 CGEF COC(=O)[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H]1OC1(C)C 139083954 PNZGAJXFVAMMGM-ISGOXSRDSA-N 282.380 3.001 30 1 CGEF in-vitro CC1(C)C[C@H]2[C@H](/C1=N/O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1O 195481927 JZXXWJSJLIKBEU-MWOKXFMYSA-N 251.370 3.050 30 1 CGEF Cc1nn(C)cc1/C=C\C(=O)c1coc2cc(C#N)ccc12 587278507 HWIKRDACVJHSEL-XQRVVYSFSA-N 291.310 3.243 30 1 CGEF N#Cc1ccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2c1 586878453 DQLONPREZBYQHK-SOFGYWHQSA-N 289.294 3.303 30 1 CGEF C=CC[C@H](C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442620 MBWRAWZFBYIPOR-MNRXQERYSA-N 272.344 3.414 30 1 CGEF CN(C)N=C1C(Cl)=C(Cl)C(Cl)=C1Cl 1772656515 GHRFWGHOYASJJG-UHFFFAOYSA-N 259.951 3.296 30 1 CGEF Cc1cc(N/C(=N\c2nccs2)NC(C)(C)C)ccn1 5419669 ZXPAEVDDRPLXIK-UHFFFAOYSA-N 289.408 3.334 30 1 CGEF O=C1C(=Cc2c[nH]c3ncccc23)COc2ccccc21 1911574505 YUOUFOGLFAEVKV-UHFFFAOYSA-N 276.295 3.222 30 1 CGEF CN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccccc1 101948865 PGENWZYYRAFGOG-ZXTBRZHZSA-N 295.367 3.315 30 1 CGEF CN(C)C[C@H]1C[C@H]1c1ccc2cc(C#N)c(C#N)cc2c1 28960577 BDOAHAJYARXKHW-MSOLQXFVSA-N 275.355 3.248 30 1 CGEF C=C1[C@H]2[C@H](CO)C[C@@H]([C@H]2OC)[C@@]1(C)C1CCCC1 2356744475 KBNZFLDEVJFKIR-AFHWFKKNSA-N 250.382 3.012 30 1 CGEF CCCCCCCC(=O)NCCCC[C@@H]1CCC(=O)O1 49881564 VXQKZEXNKGALDL-CQSZACIVSA-N 283.412 3.339 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3nc(Cl)c[nH]c-3n2)cc1 587965591 CDFISJSGVYNMFX-SREVYHEPSA-N 298.733 3.162 30 1 CGEF COc1ccc2nc(-c3ccc(C)c(C#N)c3)[nH]c2c1 587187305 GMNUOEGQTUPETR-UHFFFAOYSA-N 263.300 3.419 30 1 CGEF COC(=O)[C@@H]1CCC=C(C)C(=O)[C@H]2CC(C)(C)C[C@H]21 2356677528 SKDVDFOLTUIXCA-AGIUHOORSA-N 264.365 3.137 30 1 CGEF CCN(CC)CC[C@@]1(C)OC(c2ccccc2)=CC1=O 26289937 FTFYOIIZTJVZLY-QGZVFWFLSA-N 273.376 3.117 30 1 CGEF CC=C(CC)C1=C(CC(CC)CC)C(=O)[C@@](O)([C@H](C)O)O1 2356325587 PQBMCFDITKPAFG-APPDUMDISA-N 296.407 3.092 30 1 CGEF c1ccc(-c2[nH]c[n+](C[C@H]3CO3)c2-c2ccccc2)cc1 3227589 DGBJXAUJNTXGJB-INIZCTEOSA-O 277.347 3.035 30 3 CGEF aggregator N#Cc1cccc(-c2cc(NCc3cccnc3)ncn2)c1 4258378 CGBXUOUMCZINOY-UHFFFAOYSA-N 287.326 3.022 30 1 CGEF CCOC1=C/C(=C2/Nc3ccccc3S2)C=CC1=O 61872493 POZMFDDMZCWLRE-GDNBJRDFSA-N 271.341 3.475 30 3 CGEF COC(=O)C(C)=CCC[C@H](C)[C@H]1CCC(C)=CC1=O 2356632571 OJRHQPUPEZWDBF-GXTWGEPZSA-N 264.365 3.447 30 1 CGEF C#C/C=C\[C@@H]1[C@@H](O)CCC[C@]12CCC[C@@H](CCCC#C)N2 143553738 CMFZDHBDAODUDL-DTRHCTSISA-N 285.431 3.021 30 1 CGEF CC(C)(C)c1c(CC#N)[nH]c2c(C(=O)O)cccc12 587639022 YSTGAKCZIBUAEI-UHFFFAOYSA-N 256.305 3.230 30 1 CGEF CCOC(=O)[C@H](C#N)c1[nH]c2ccc(F)c(Cl)c2c1C 587630293 ISFLPRARQAPUGS-MRVPVSSYSA-N 294.713 3.439 30 1 CGEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(O)cc2[nH]1 587191022 MNEKQIZOFFSQLC-SNVBAGLBSA-N 279.299 3.280 30 1 CGEF Cc1cc(O)c(/C=N/c2cccc(Cl)c2)c(=O)o1 13060300 FNPRWJJXZNBYJK-VIZOYTHASA-N 263.680 3.058 30 1 CGEF CCC(C)(C)N/C(=N\c1cc(C)nc2ccccc12)NC#N 33855511 HRDNXJXHMMYKHR-UHFFFAOYSA-N 295.390 3.380 30 1 CGEF Cc1ccc(-n2cc(C#N)c(C(=O)c3ccccc3)n2)cc1 386415 DTLLOBKXYXIJHO-UHFFFAOYSA-N 287.322 3.283 30 1 CGEF Cc1ccccc1/C=N/Nc1cnc2ccccc2n1 103257964 DIAHXABLXXBDCY-VCHYOVAHSA-N 262.316 3.384 30 1 CGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)CC[C@H]12 2356535116 XENYZNVJFQEFDC-BZUAXINKSA-N 290.359 3.092 30 1 CGEF O=C(O)CCc1ccc(C#Cc2cccc([N+](=O)[O-])c2)cc1 40422611 WZZRPEXBKOTHTN-UHFFFAOYSA-N 295.294 3.012 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(N)n1 587910910 YLUUZCILZYHBLL-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C2CC2)cn1 587913581 XOTVOJZIJHBRCV-UHFFFAOYSA-N 284.746 3.416 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C#N)s1)O2 587412449 YVPHFLHGLVMHNP-CYBMUJFWSA-N 284.340 3.217 30 1 CGEF CC[C@H]1OCCC[C@@H]1c1nc2ccc(C#N)cc2[nH]1 586911180 KTBARPCODIFVNB-SMDDNHRTSA-N 255.321 3.107 30 1 CGEF N#C[C@@H](c1ccccc1)C1CCN(C(=O)c2ccco2)CC1 206036075 ASCUFYFHBJWRAA-INIZCTEOSA-N 294.354 3.439 30 3 CGEF C#CCO/N=C/Nc1cc(Cl)c(CC#C)c(Cl)c1 103181661 OHVPIWZZMSILPC-UHFFFAOYSA-N 281.142 3.174 30 1 CGEF C/C(C#Cc1ccc(C)cc1)=C/CO/N=C1/CN2CC[C@@H]1C2 27711769 XUFIACFPXOFBTM-ATMRMVFISA-N 294.398 3.001 30 1 CGEF C=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OC)c(O)c3)CC[C@H]12 95562551 FAGHXDQWQNWNOG-PMUMKWKESA-N 284.355 3.281 30 1 CGEF Cc1c(F)ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c12 587187747 KCXXOGIXTKQKNK-UHFFFAOYSA-N 267.263 3.255 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)cc1N 587908432 VKKIGONMFQYATF-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF C=CCC(C)(C)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587954350 PXXAZIVFGSNWSN-UHFFFAOYSA-N 270.258 3.177 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C#N)cc1)O2 587387570 UWAVZZMUCKLNIC-INIZCTEOSA-N 278.311 3.155 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)nc2[nH]ncc12 587911746 PNBMDMPORSOAFX-UHFFFAOYSA-N 297.745 3.328 30 1 CGEF CCOC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O 1857618071 VKJHUTLSBJXBBI-UHFFFAOYSA-N 286.327 3.116 30 1 CGEF CC(C)CCNC1=C(Cl)C(=O)c2ccccc2C1=O 101154779 MSFVNXVDTMJAMH-UHFFFAOYSA-N 277.751 3.152 30 1 CGEF C=C1C(=O)c2ccccc2O[C@H]1c1ccc(C#N)cc1 26017099 LZVJLQREDVKWAU-QGZVFWFLSA-N 261.280 3.431 30 1 CGEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](OC(C)=O)[C@@H](O)C(C)=C2C1 2356328857 JXXVHTJIXXYVGO-MXASKKJJSA-N 278.392 3.382 30 1 CGEF CSc1cc(-c2cc(C)oc2C)oc(=O)c1C#N 28703343 RKLXGDBGWYQIRX-UHFFFAOYSA-N 261.302 3.110 30 1 CGEF N#CCNC(=O)[C@H]1CCCC[C@H]1CSc1ccccc1 84710630 BFAFBMJYAAHSML-ZFWWWQNUSA-N 288.416 3.225 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(CCOCC3CC3)nc2c1 587783406 AKRVSNURFITGJM-UHFFFAOYSA-N 275.739 3.057 30 1 CGEF N#Cc1ccccc1SCc1nc2cc(F)cnc2[nH]1 586964588 HTFHMGUWEOLQOF-UHFFFAOYSA-N 284.319 3.261 30 1 CGEF CC(=O)/C=C/c1ccc2c(c1)C(=O)c1ccccc1CO2 169318608 PVVGBHRSAFDESH-VOTSOKGWSA-N 278.307 3.412 30 1 CGEF CC1=C2CCc3cc(Br)ccc3N2CCC1=O 13580660 ONZNEFRNIRNYNO-UHFFFAOYSA-N 292.176 3.449 30 1 CGEF O=c1cc(-c2ccccc2)oc2cc(OC[C@H]3CO3)ccc12 29549770 HRBONZGCDXSQOZ-AWEZNQCLSA-N 294.306 3.238 30 1 CGEF CCSCC[C@@H](/N=C1/C=C(O)CC(C)(C)C1)C(=O)O 102892323 KKQBSNOMZJBFGK-DYTQJMLRSA-N 285.409 3.286 30 1 CGEF COc1c2c(cc3c(C)coc13)[C@H](C)C[C@@H](C=O)C2=O 2356685832 HITZCHKQPUEKEQ-SCZZXKLOSA-N 272.300 3.255 30 1 CGEF C=C(C)[C@@H]1CCc2cc(O)cc(C(=O)OCC)c2C1 38955373 RZRWYTLNQXCLOT-LLVKDONJSA-N 260.333 3.250 30 1 CGEF C=C1C(=O)N(c2ccccc2)N(C)[C@@H]1c1ccccc1 299865554 NVMVQPVXXROCEO-INIZCTEOSA-N 264.328 3.178 30 1 CGEF CCn1ncc(Cl)c1C(=O)c1coc2cc(C#N)ccc12 587278299 NLDCETCDHYFDTA-UHFFFAOYSA-N 299.717 3.405 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3cccnc3[nH]2)cc1 587965087 GUPGAJAVFYVKBL-CMDGGOBGSA-N 263.300 3.162 30 1 CGEF Cc1c(F)ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c12 587248560 BFVVVCDKWIOFSD-UHFFFAOYSA-N 266.279 3.131 30 1 CGEF COc1cccc(C(=O)[C@H]2O[C@H]2c2ccc(F)cc2)c1 1772584295 DWKWJVMGTDWFLE-JKSUJKDBSA-N 272.275 3.157 30 1 CGEF CCc1ccccc1/C=C1\Oc2cc(O)cc(O)c2C1=O 13679061 MSJUUCBPRDWJCD-CHHVJCJISA-N 282.295 3.276 30 1 CGEF N#Cc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@@H]3N4)cnc2F)cc1 100060632 HMZQULPVMKITSP-UXLLHSPISA-N 293.345 3.367 30 1 CGEF O=C(CCCCCCCCC(=O)c1ccccc1)NO 103208195 JRIPAAMPLJUGAG-UHFFFAOYSA-N 277.364 3.496 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(Cl)c(Cl)nc2[nH]1 587257948 RSPVKWQAJVMRER-LLVKDONJSA-N 271.151 3.015 30 1 CGEF N#Cc1cccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c12 587056501 IHMLYRWHYXTQLC-CYBMUJFWSA-N 296.761 3.330 30 1 CGEF C[C@H](NC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 100646484 VQEPEYAAGGUCSA-ZCDTZLGTSA-N 268.360 3.113 30 1 CGEF N#Cc1c2c(c(SCC3CCC3)[nH]c1=O)CCCC2 73168281 GJJPSWNSAXLRSW-UHFFFAOYSA-N 274.389 3.018 30 1 CGEF C=C[C@H](OC(=O)OCCC)c1ccc(OC(C)=O)cc1 49067229 MTMOBYZHHRKIPG-AWEZNQCLSA-N 278.304 3.402 30 1 CGEF C#C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351858 HNDVVEMGJJXHLS-FUHWJXTLSA-N 296.297 3.282 30 1 CGEF N#Cc1cc(Br)c2[nH]c(C3CCC3)nc2c1 586883211 AAQPSJOCEDGAMJ-UHFFFAOYSA-N 276.137 3.465 30 1 CGEF C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@]3(O)CC(C)C)[C@H]12 2356412026 FVDAOSXXXHIJII-QXUSFIETSA-N 290.403 3.238 30 1 CGEF C=C(C)COc1cccc(C2=C(O)/C(=C/CC)NC2=O)c1 100799741 MGBICGBXUSHXHM-NSIKDUERSA-N 285.343 3.334 30 1 CGEF CC1=CCC(C)(C)[C@@H]2O[C@@H]2CC(C(=O)O)=CCC1 2356620561 WXGUOXFIHAAIBQ-CHWSQXEVSA-N 250.338 3.311 30 1 CGEF C/C(=N\N(C)c1nc2ccccc2o1)c1ccccn1 35064742 GSXGBHKOYINSTF-WOJGMQOQSA-N 266.304 3.083 30 1 CGEF C=CCc1cccc2nc(-c3cccc(NC(N)=O)c3)[nH]c12 587241758 HVAYDEJQNJJFSV-UHFFFAOYSA-N 292.342 3.449 30 1 CGEF O=C1/C(=C/c2ccc(F)cc2)Cc2ccc(O)cc21 1857628354 UVJYAYBAWLTYQK-KPKJPENVSA-N 254.260 3.354 30 1 CGEF CN(C)CC/C(=N\Nc1ccccc1)c1ccccc1 5813256 ITPPBMQHJYIEIY-HTXNQAPBSA-N 267.376 3.455 30 1 CGEF CC1(C)CCC[C@]2(C)[C@H](C=O)C(C(=O)O)=CC[C@H]12 2356421793 ULLATVVHDDELPG-LALPHHSUSA-N 250.338 3.049 30 1 CGEF CCC1=C2OC=C(C)c3ccc(C)c(c32)C(=O)C1=O 28565067 NMDKSQBOXFDZOW-UHFFFAOYSA-N 254.285 3.273 30 1 CGEF COc1ccccc1C#Cc1ccc(CCC(=O)O)cc1 95593097 RDIKOIHDSBIQFU-UHFFFAOYSA-N 280.323 3.112 30 1 CGEF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)S)CC2=O 587489607 CVECLJBRTVPVSO-BJOHPYRUSA-N 280.389 3.387 30 1 CGEF CC(=O)SCCC(=O)c1coc2cc(C#N)ccc12 587280007 YEELKODFQIWETN-UHFFFAOYSA-N 273.313 3.157 30 1 CGEF CNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905748 HDHVPHJMCRSHTN-UHFFFAOYSA-N 299.757 3.108 30 1 CGEF C#CC1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446871 HFUWFSORLPTOTO-NDBLMLTRSA-N 282.339 3.005 30 1 CGEF C=CC(=O)C#CC#C[C@H](O)/C=C/CCCCCCC 100886782 STNWZOBISHHDCD-IDKBZEPQSA-N 258.361 3.026 30 1 CGEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](C)CC(C)=CCC[C@]1(C)O[C@H]21 2356782317 DQCPFZHKSSIEHG-GGXZVJIVSA-N 262.349 3.008 30 1 CGEF COc1cc2nc(-c3ccc(C#N)c(F)c3)[nH]c2cc1OC 587143458 TVCWVUXQFHKYLJ-UHFFFAOYSA-N 297.289 3.258 30 1 CGEF CC(C)(C)Cc1[nH]c2c(C(=O)O)cccc2c1C#N 587638119 KSJAJBXWNLAZGP-UHFFFAOYSA-N 256.305 3.326 30 1 CGEF COc1ccc(C(=O)/C=C2\c3ccccc3C(=O)N2C)cc1 1661558 UPOVHJCJCOPYNW-LFIBNONCSA-N 293.322 3.005 30 1 CGEF COc1cc(C#N)cc(-c2cc3nc(C)ccc3cn2)c1 28826061 KGYNLMMURLBRSQ-UHFFFAOYSA-N 275.311 3.486 30 1 CGEF C#CC=C[C@@H]1[C@H](O)CCC[C@]12CCC[C@@H](CCCC#C)N2 2356730056 CMFZDHBDAODUDL-NCXUSEDFSA-N 285.431 3.021 30 1 CGEF CCCCCCCC=CC=CCC[C@@H]1C[C@@H](O)[C@@H](N)CN1 2356774214 SUCIRJXWHXGMLK-FGTMMUONSA-N 294.483 3.290 30 1 CGEF N#C[C@H](c1ccncc1)[C@@H](SCCO)c1ccccc1 1772577474 CVVQNCBIUAAXEN-CVEARBPZSA-N 284.384 3.156 30 1 CGEF N#Cc1cccc(N2C[C@H](c3ccc(F)cc3)OC2=O)c1 1772623557 GLHDVCUPLYHHFV-OAHLLOKOSA-N 282.274 3.395 30 1 CGEF N#Cc1cc(-c2nc3ccccc3s2)ccc1N 27525124 KANSGSDVVOUGAX-UHFFFAOYSA-N 251.314 3.417 30 1 CGEF CCn1c(N/C=C2\C=CC=CC2=O)nc2ccccc21 103918670 XEFNKSOCPVWEJT-VAWYXSNFSA-N 265.316 3.047 30 3 CGEF C/C=C\C#CC#C/C=C/C=C/C=C/C(=O)NCC(C)C 238747221 WPEQVXWZTNLDRM-PPMOTMRESA-N 267.372 3.010 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nc(C)cc(C)c1N 587910539 GWFCUPDLMHCZJS-UHFFFAOYSA-N 286.762 3.342 30 1 CGEF C=CCC(C)(C)c1nc2cc(C#N)c(C#N)cc2[nH]1 587954461 VWZQNRYTODKDOL-UHFFFAOYSA-N 250.305 3.160 30 1 CGEF COc1cc2c3c(c1)O[C@](CC#N)(C1CCCC1)[C@@H](C2)C3=O 587430486 UKDMBRSBIJTIKT-KBXCAEBGSA-N 297.354 3.285 30 1 CGEF CC[C@]1(C)C[C@@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586891034 QRSCJRMVDCMBJB-FUXBKTLASA-N 260.728 3.387 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C#N)s1 587920625 KHSFITVMJSGEDB-UHFFFAOYSA-N 274.732 3.077 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(C#N)c1)O2 587387988 YENRHAPDLHBCIE-INIZCTEOSA-N 278.311 3.155 30 1 CGEF C#CCOC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O 1857772103 HVASZXWSJRKKKH-UHFFFAOYSA-N 280.323 3.326 30 1 CGEF CC(=O)O[C@@H]1C/C(C)=C\CCC(=O)/C=C\[C@H]2[C@@H]1C2(C)C 13300674 BESWSXOVDJDSKQ-HUJQHWLQSA-N 276.376 3.446 30 1 CGEF biogenic,in-vitro CN1CCC/C1=N\C(=O)Nc1ccc(C(F)(F)F)cc1 169315526 BGBJVJUSVIDOPR-WOJGMQOQSA-N 285.269 3.361 30 1 CGEF C=C(C(=O)O)[C@@H]1CCC2=C[C@H](OC)C[C@H](C)[C@@]2(C)C1 207042486 KQKVTGHCQMILPT-UOJODKQESA-N 264.365 3.415 30 1 CGEF C=C[C@H](O)C#CC#C[C@@H]1O[C@@H]1CCCCCCCC 2356298355 WZBQKUWMBGOAGV-BBWFWOEESA-N 260.377 3.058 30 1 CGEF Cc1sc2ncnc(N/N=C\c3cccc(O)c3)c2c1C 33652169 VTQQGTUKTAIRDI-WSVATBPTSA-N 298.371 3.460 30 1 CGEF COC(=O)C[C@H]1CC=CC(=O)/C1=C(O)\C=C/c1ccccc1 238785962 HAXYQNFQUDHACW-HKVSIRQMSA-N 298.338 3.220 30 1 CGEF CN(N=Cc1ccccc1O)c1ccc2ccccc2n1 263594261 CFYWZXMOVDVVDV-UHFFFAOYSA-N 277.327 3.411 30 1 CGEF COc1ccc(C(=O)/C=C/c2cccc(F)c2O)cc1 653875531 MYWXVUPGTQHBJW-JXMROGBWSA-N 272.275 3.436 30 1 CGEF CCn1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c(C)n1 587647271 FHUUALWSIISAEO-UHFFFAOYSA-N 295.302 3.140 30 1 CGEF CC[C@@]1(C)C[C@@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586891038 QRSCJRMVDCMBJB-UHLUBPPHSA-N 260.728 3.387 30 1 CGEF C=C1OC(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(COC(C)=O)CCCC3(C)C 169308179 UWVNPDWMJGBLIZ-GUSZCTEKSA-N 292.375 3.069 30 1 CGEF C#CCNC(=O)/C(C)=C(\C)c1cccc(C(F)(F)F)c1 1853902 OYHDEIRBBIGPPP-ZHACJKMWSA-N 281.277 3.248 30 1 CGEF C=C(CCCCC)C(=O)Nc1cc([N+](=O)[O-])ccc1O 29468919 FNRLDRKAVOFPLX-UHFFFAOYSA-N 278.308 3.375 30 1 CGEF CC(C)(C)[C@@H](C#N)C(=O)NCCc1ccc(Cl)cc1 103178066 RPIYFLJFZUXJAJ-ZDUSSCGKSA-N 278.783 3.185 30 1 CGEF C=CC(=O)/C=C1/CCC2=C(CC[C@]3(C)C(=O)CC[C@@H]23)N1 101482352 WANKYKKKUDDHHC-ROAOJGGCSA-N 271.360 3.042 30 1 CGEF C=C1CC[C@H]2CN(C)CC[C@@]2(c2cccc(O)c2)C1 27640850 HOJGXBNONFHSQQ-RDJZCZTQSA-N 257.377 3.322 30 1 CGEF COc1ccc(C(=O)C=Cc2ccc(O)cc2OC)cc1 2356467094 CTBBBAQHUJVKNG-UHFFFAOYSA-N 284.311 3.306 30 1 CGEF COc1ccccc1C#CC1=CC(=O)CC(C)(C)C1 61921113 SQRTWQXSJOWYOL-UHFFFAOYSA-N 254.329 3.362 30 3 CGEF C=C[C@@H](C[C@@H](O)c1ccc(O)cc1)c1ccc(O)cc1 84757282 DHPAADOIIQYBKZ-YVEFUNNKSA-N 270.328 3.491 30 1 CGEF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)C#N)CC2=O 587470312 RYFVCHUBFPRKOL-QLJPJBMISA-N 273.332 3.228 30 1 CGEF CC[C@@H]1OCCC[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586914931 ZTBHPLUBOWTRHE-KCJUWKMLSA-N 290.754 3.156 30 1 CGEF O=C1C(=O)c2ccccc2C2=C1C[C@H](c1ccc(F)cc1)O2 169328862 DMUSJTCWYXJPPO-OAHLLOKOSA-N 294.281 3.464 30 1 CGEF CC(C)COc1ccc(NC(=O)c2cccnc2)cc1C#N 1857643905 HYEYFLHWTOJHLG-UHFFFAOYSA-N 295.342 3.240 30 1 CGEF COc1cccc(/C=C/C(=O)c2cccc(N)c2)c1OC 103220749 OAUCQHPVMGUYIP-MDZDMXLPSA-N 283.327 3.182 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccsc1CN 587918858 LPGLSFNNWGEPSV-UHFFFAOYSA-N 277.776 3.269 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C#N)c(C)c1)O2 587387286 QBQRPJORJQEVFM-QGZVFWFLSA-N 292.338 3.464 30 1 CGEF COc1cccc(C)c1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587786762 MNNHKNOMBGGXSY-UHFFFAOYSA-N 288.310 3.290 30 1 CGEF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CC(C)C)[C@H]2C(=C)CC[C@@H]12 2356412023 FVDAOSXXXHIJII-IWSXDTNSSA-N 290.403 3.238 30 1 CGEF Nc1cccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)c1 101412699 YDHKOLZPXCYPMK-DHZHZOJOSA-N 298.729 3.141 30 1 CGEF COC1=CC=C/C(=C2\Nc3ccccc3S2)C1=O 104025105 OLXFZPMDBHEECI-ZROIWOOFSA-N 257.314 3.085 30 3 CGEF C/N=C1\Nc2cc(-c3ccccc3)sc2N2[C@H](C)C=N[C@@H]12 72142644 PAPQNYOJBWABLO-MEBBXXQBSA-N 296.399 3.474 30 1 CGEF N#Cc1ccc2c(C(=O)c3cccc([N+](=O)[O-])c3)coc2c1 587278187 DVQALDIYXJXXLF-UHFFFAOYSA-N 292.250 3.444 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1CN 587916557 MOIFCVXDJWNBOW-UHFFFAOYSA-N 289.737 3.346 30 1 CGEF CCC/C(O)=C1\C(=O)CCC\C1=N\CCCCCC(=O)O 1779851156 VVFDNAKPFLQKSL-FXIHLDPASA-N 295.379 3.438 30 1 CGEF CC(C)C#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21 13474522 MCBQSTBDECWUHM-ZDUSSCGKSA-N 298.264 3.248 30 1 CGEF CCCCCCC#Cc1nc(N)c2ncn(CCC)c2n1 169352922 RCGMEVRXXFOQDW-UHFFFAOYSA-N 285.395 3.140 30 1 CGEF COc1ccc(CNC2=CC(=O)C[C@H](C(F)(F)F)C2)cc1 1857617066 UFYZOVQRJSBIIZ-LLVKDONJSA-N 299.292 3.210 30 1 CGEF CC(C)(C)/N=C(\NC#N)Nc1ccc(Cl)nc1Cl 26576315 FEZIBYRCYFFLNN-UHFFFAOYSA-N 286.166 3.025 30 1 CGEF C=C1CC[C@@H]2[C@H](C1)C(=C(C)C)[C@H](O)[C@H](OC(C)=O)[C@H]2C 2356563077 PFKNLBOUOCTPPW-OHYFQZGNSA-N 278.392 3.238 30 1 CGEF S=c1[nH]c(-c2ccccc2)cn1/N=C\c1ccncc1 33381150 STSPGLJKGBDFQP-YVLHZVERSA-N 280.356 3.490 30 1 CGEF C=C1C(=O)O[C@@H](C)C[C@@H]1c1ccc(Br)cc1 45259409 KVSWBODEEGGTOJ-UFBFGSQYSA-N 281.149 3.424 30 1 CGEF CCCCCCCCOC[C@H](C[N+](C)(C)C)OC 43226567 IPDRRIIAMVLHFJ-HNNXBMFYSA-N 260.442 3.085 30 1 CGEF C=CCc1cccc2nc(-c3cccc(N)c3C(=O)O)[nH]c12 587251098 YTLNRTHZYSGPFH-UHFFFAOYSA-N 293.326 3.239 30 1 CGEF N#Cc1ccc2nc(CCc3cccc([N+](=O)[O-])c3)[nH]c2c1 587269537 FPAPDYZYELRNDC-UHFFFAOYSA-N 292.298 3.128 30 1 CGEF C=C[C@H](C)N1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 13726182 UKEVPQXYIJDXEL-RPLLJCPNSA-N 271.404 3.491 30 1 CGEF C=C1CC[C@@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)O)CC[C@H]2C(C)C 1857573817 IHTGVCLMNANZOA-IVSAIRAKSA-N 294.391 3.411 30 1 CGEF COC(=O)C[C@H]1CCC(=O)C1=C[C@@H](C)c1ccccc1 1857648794 UGOBNSAXEINFQS-TZMCWYRMSA-N 272.344 3.259 30 1 CGEF COc1ccc(C#CC2=CC(=O)CC(C)(C)C2)cc1 61921120 HOHCVFHXGZLGBI-UHFFFAOYSA-N 254.329 3.362 30 3 CGEF CC1(C)OC(=O)Nc2ccc(-c3cnc(C#N)o3)cc21 26286537 HEYYSXBBJGLHEP-UHFFFAOYSA-N 269.260 3.010 30 1 CGEF O=C(O)c1ccccc1C[C@@H](CCCCCS)C(=O)O 34803315 MLFBNUWBZSWDEZ-GFCCVEGCSA-N 296.388 3.118 30 1 CGEF in-vivo CCN[C@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1 38777476 SPOMJORBQNBLFJ-STQMWFEESA-N 253.349 3.285 30 1 CGEF O=C1/C(=C/c2ccccc2F)Oc2cccc(O)c21 72106682 LACXMPZKSZMQHC-JYRVWZFOSA-N 256.232 3.148 30 1 CGEF N#C[C@@H]1c2ccc(Cl)cc2CCc2cccnc21 95872466 NFVNKQUWRYVBDM-CQSZACIVSA-N 254.720 3.489 30 1 CGEF CC(=O)/C=C/c1cnc(C)c2c1CO[C@H](C(C)(C)C)O2 1857764869 APEUFPKXJYZCLU-LFAOLKIESA-N 275.348 3.273 30 1 CGEF C=C(CNNCc1ccccc1)c1ccc(F)cc1 19172477 MJIUCFMPEPTHSL-UHFFFAOYSA-N 256.324 3.133 30 1 CGEF CC1=CC(Nc2ccccc2F)=N/C(=C2/C=CC=CC2=O)N1 104027248 BGVGKUPWTIDXDC-ATVHPVEESA-N 295.317 3.050 30 3 CGEF Cc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1C#N 587187252 FZSSNYDJQKVDFN-UHFFFAOYSA-N 277.283 3.108 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C)nc1 587908388 STHFIQIUZRSSRZ-UHFFFAOYSA-N 257.720 3.452 30 1 CGEF COc1c(F)c(C#N)c2c(c1C#N)Oc1ccccc1O2 1772602516 JRQPTIYSPFJZHX-UHFFFAOYSA-N 282.230 3.476 30 1 CGEF COC1=C/C(=C\C=C\c2ccccc2)C(O)=CC1=O 5294734 FHRISBHMMPFILY-BHHNFLQBSA-N 254.285 3.181 30 1 CGEF COC(=O)C[C@@H]1CCC(=O)/C1=C/CCc1ccccc1 1857764327 SDRFIDCHUMKWFS-AHSSXEFNSA-N 272.344 3.088 30 1 CGEF C=CCSc1nnc(Cc2c[nH]c3ccccc23)o1 2911426 HNQUHTYWGFAFAS-UHFFFAOYSA-N 271.345 3.420 30 1 CGEF CCN1C(=O)c2cccnc2Oc2cc(C)cc(C#N)c21 6385115 OSNHXMBZJPUQKF-UHFFFAOYSA-N 279.299 3.034 30 1 CGEF N#Cc1cc(F)cc(C#Cc2csc(C[18F])n2)c1 101410298 WTLBLIGPXACYET-UMSOTBISSA-N 259.271 3.023 30 1 CGEF N#Cc1ccc(-c2cc([C@@H]3C[C@@H]4CC[C@@H]3N4)cnc2F)cc1 100060630 HMZQULPVMKITSP-ZOBUZTSGSA-N 293.345 3.367 30 1 CGEF O=C1/C(=C/Nc2ccccn2)Sc2ccccc21 104025748 OIVFNBCBKMTAIK-XFXZXTDPSA-N 254.314 3.324 30 3 CGEF CC(C)c1ccc(N/N=C2\C(=O)Nc3ccc(O)cc32)cc1 66079345 NAQMGOJMGGJHMY-UHFFFAOYSA-N 295.342 3.284 30 1 CGEF COc1cc(O)cc(C)c1/C=C/C(=O)c1ccc(O)cc1 27551194 MRYQSDVBWYVDLG-BQYQJAHWSA-N 284.311 3.311 30 1 CGEF O=C(/C=C\C[C@@H]1CC=CC(=O)O1)CCc1ccccc1 211126063 IRHVCJVCISOATN-LWAXHKBTSA-N 270.328 3.006 30 1 CGEF CCN(CC)CC#Cc1cccc(C(F)(F)F)c1 33853835 WAPGOJZFLCMHDQ-UHFFFAOYSA-N 255.283 3.399 30 1 CGEF COc1ccccc1C1=NOC(=O)/C1=C\c1cccs1 34800377 SDDZEPLCJYJTKR-XFXZXTDPSA-N 285.324 3.101 30 1 CGEF Nc1nc(-c2cccnc2)cn1/N=C/c1ccc(Cl)cc1 45393114 UFQNUARXPLOHOS-UFWORHAWSA-N 297.749 3.063 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(C#N)n1 587910891 XOMURHJBOUWESY-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF C[C@@H](C#N)[C@H]1CC[C@@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772585643 GTJLKUSQOWLDDP-SDDRHHMPSA-N 294.362 3.039 30 1 CGEF COc1ccccc1/C=C/C(=O)c1c(O)cccc1O 1772648676 KJQYFWXMGUQHCH-MDZDMXLPSA-N 270.284 3.003 30 1 CGEF CON1C(=O)/C(=C/N=C(SC)SC)c2ccccc21 14884531 JJQPWCPYNJNWID-CSKARUKUSA-N 294.401 3.018 30 1 CGEF endogenous,in-man O=C(C=Cc1ccccc1)c1c[nH]c2ccccc2c1=O 1857611603 DCVGTFPDLUPFRQ-UHFFFAOYSA-N 275.307 3.424 30 1 CGEF C[C@H](C=O)CC[C@H](N)CCCCCCCC=CC(=O)O 2356620602 YLDRLYAELXSDTC-LSDHHAIUSA-N 283.412 3.300 30 1 CGEF C=CCc1[nH]c2c(C(=O)O)cccc2c1NC(=O)OCC 587638544 RVCLEWPRRWRYNB-UHFFFAOYSA-N 288.303 3.163 30 1 CGEF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)C/C2=N/O 102053669 PIFIIVYVSGFUPD-VMOJBDSFSA-N 285.299 3.103 30 1 CGEF C=C1CC[C@H](O)C(C)(C)[C@H]1CC[C@@H](C)CC(=O)O 2356528955 NVXZQXONYVZZPN-WXHSDQCUSA-N 254.370 3.231 30 1 CGEF CC=C(C)C(=O)[C@H]1C[C@@H]2C[C@@H](C(=O)C(C)=CC)C[C@H]1N2C 2356607529 LIXXIPLEGUWUFM-FXUDXRNXSA-N 289.419 3.156 30 1 CGEF CCCSC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 73138419 FXIVOJLMFYATFG-VOTSOKGWSA-N 296.388 3.395 30 1 CGEF CCCCCCCCc1ccc(CC[C@@](N)(O)CO)cc1 43482064 BKKVDWZESDOMLB-GOSISDBHSA-N 293.451 3.162 30 1 CGEF COc1ccc(C(=O)/C=C/c2ccncc2)c(OC)c1OC 40402500 MPCORTUZMOUOQN-GQCTYLIASA-N 299.326 3.004 30 1 CGEF in-vivo CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CCC(=O)C=C3C=C[C@@H]12 238788263 AWQSAMNOOZIRLR-LJIGWXMPSA-N 260.377 3.265 30 1 CGEF C=C[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818803 KAGSLGCVEHXMJA-GMSGAONNSA-N 270.145 3.350 30 1 CGEF CC[C@@]1(CC#N)c2ccc(F)cc2C[C@@H]2CCCN21 963115727 XMDZFHDWBAFGPE-GOEBONIOSA-N 258.340 3.365 30 1 CGEF C#Cc1cccc(Nc2c(N)oc3c(C)nccc23)c1 223011370 SXYYNUYEBDDJIK-UHFFFAOYSA-N 263.300 3.443 30 1 CGEF CCOc1ccccc1/N=C1\SCCCN1C 13118889 ACTKXAWDXJGKJW-YPKPFQOOSA-N 250.367 3.142 30 1 CGEF CCCN(CCC)C(=S)N/N=C(/C)c1ccccc1O 17252995 SAVUTTHDKFCZOT-VBKFSLOCSA-N 293.436 3.113 30 1 CGEF CCC/C(=N\Nc1cccc2ccccc12)C(=O)O 1911572914 FMADWRQFAOSJIV-SAPNQHFASA-N 256.305 3.492 30 1 CGEF N#CCSc1nnc(COc2ccc3ccccc3c2)o1 4130462 SMANEWNWCGHZLP-UHFFFAOYSA-N 297.339 3.417 30 3 CGEF C#C/C=C\C[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2/C=C/C=C)N1 238788468 FQIWPVJJYOOITJ-OROGVZFTSA-N 285.431 3.350 30 1 CGEF CNc1ccc(C#Cc2cc(Cl)ccc2OC)cc1N 587902133 LKOUIQJDBIDJBA-UHFFFAOYSA-N 286.762 3.372 30 1 CGEF Cc1c(/C=C\C(=O)c2coc3cc(C#N)ccc23)cnn1C 587278027 CCLIPYVSUJAEMN-XQRVVYSFSA-N 291.310 3.243 30 1 CGEF C=CCc1cccc2nc(-c3cncc(F)c3)[nH]c12 587177274 TVRPBSFWFJWUDT-UHFFFAOYSA-N 253.280 3.493 30 1 CGEF N#Cc1cccc(-c2nccc(NCc3cccnc3)n2)c1 4258365 MYLSXSXFQSHOJO-UHFFFAOYSA-N 287.326 3.022 30 1 CGEF Cc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1 27429268 HOMKMYYXCOBZEY-MDWZMJQESA-N 268.268 3.022 30 1 CGEF CC#CC#CC#CC=C[C@H]1CCC=C[C@@H]1C#CC#CC#CC 2356465606 ARWNPFLQSCRGQR-VXKWHMMOSA-N 280.370 3.185 30 1 CGEF C=C1C(=O)O[C@@H]2CC(C)=C[C@H](C)C[C@]3(C)O[C@@H]3C[C@H]12 2356621397 ALZAUQVBTYKTMB-NEJBZPKRSA-N 262.349 3.008 30 1 CGEF N#Cc1ccc2nc(/N=C/c3cccs3)[nH]c2c1 71294822 QNRMJVQJIDMLOK-OVCLIPMQSA-N 252.302 3.247 30 1 CGEF CC1(C)C[C@@H]2[C@H](/C1=N/O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1O 195481924 JZXXWJSJLIKBEU-ANUAKTMCSA-N 251.370 3.050 30 1 CGEF C=CC(C)(C)c1nc2c(F)cnc(Br)c2[nH]1 587954062 AFJWLHPRPVVBTR-UHFFFAOYSA-N 284.132 3.323 30 1 CGEF CC1=C(O)C(C)(C)C2=C(C(=O)C[C@H](c3ccccc3)O2)C1=O 13385405 PIMXUUWVTXYSPZ-CYBMUJFWSA-N 298.338 3.412 30 1 CGEF CCCCC1=C(O)C(=O)C(CCCC)=C(O)C1=O 169336136 FORZYNKSFZMMJQ-UHFFFAOYSA-N 252.310 3.143 30 1 CGEF N#Cc1n[nH]nc1-c1ccc(Oc2ccccc2)c(F)c1 28876134 XXZNRCRDQRVMNN-UHFFFAOYSA-N 280.262 3.275 30 1 CGEF CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](O)CC 68297144 WDZQEROINMBCOK-IXDOHACOSA-N 262.393 3.282 30 1 CGEF endogenous,in-man O=C1/C(=C/C#Cc2ccccc2)COc2ccccc21 73200308 MQQANRSQLDWZLI-XNTDXEJSSA-N 260.292 3.240 30 1 CGEF CC(C)(Sc1nc2cc(C#N)ccc2s1)C(=O)O 45299607 IEMWJRJDDDKIJP-UHFFFAOYSA-N 278.358 3.123 30 1 CGEF O=c1c(/C=N/c2cc(F)ccc2O)coc2ccccc12 1772633066 AOQLRAZQSWFOSS-QGMBQPNBSA-N 283.258 3.388 30 1 CGEF C#C/C=C/C[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2/C=C/C=C)N1 14439842 FQIWPVJJYOOITJ-GFSCOHCQSA-N 285.431 3.350 30 1 CGEF O=C1Oc2ccccc2N/C1=C\C(=O)c1cccc(Cl)c1 1857609590 RXBMPKLBZMGHIV-LCYFTJDESA-N 299.713 3.438 30 1 CGEF O=C(O)c1cccc(C[C@@H](CCCCCS)C(=O)O)c1 13686626 NRVMKTGLHJQAST-GFCCVEGCSA-N 296.388 3.118 30 1 CGEF CN(C)C[C@@H]1C[C@H]1c1ccc2cc(C#N)c(C#N)cc2c1 28960573 BDOAHAJYARXKHW-ROUUACIJSA-N 275.355 3.248 30 1 CGEF C[C@@H]1CCC[C@]2(C)C(=O)C(=CC(=O)O)CC[C@@]12C 2356573546 RIUVXDXRPZIYCQ-WKPIXPDZSA-N 250.338 3.193 30 1 CGEF C=C[C@](C)(O)CCC=C(C)COC(=O)[C@H](C)CC 2356735034 QYTRSCHUUMFPIG-HIFRSBDPSA-N 254.370 3.239 30 1 CGEF CC(=Nc1ccccc1)c1c(O)n(C)c2ccccc2c1=O 2356842765 MXVNZZUGRSDLMG-UHFFFAOYSA-N 292.338 3.385 30 1 CGEF CCCCCCCCC/C=C1/C(=O)O[C@](C)(OC)[C@@H]1O 85947920 HYRMWBVOZFMSIF-JIXSRCLSSA-N 284.396 3.334 30 1 CGEF C=C1C(=O)Oc2cc(OC)cc(OC)c2[C@@H]1CCCC 84687233 JWZLGYGUMIVEFE-GFCCVEGCSA-N 276.332 3.453 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(C#N)cccc1C#N 587901795 SZTKJXLGFJXIRD-UHFFFAOYSA-N 292.725 3.492 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)cc2n[nH]cc12 587911311 PGJNDNIJUHTLKP-UHFFFAOYSA-N 297.745 3.207 30 1 CGEF CCCc1cnc(C(=O)/C=C/c2ccc(O)c(OC)c2)cn1 6381655 NBWVCOCKCXYOTG-FNORWQNLSA-N 298.342 3.039 30 1 CGEF CCCCOP(=O)(OCCCC)[C@H](C#N)C(C)=O 3105936 GSHCGKOTEVSKNL-GFCCVEGCSA-N 275.285 3.294 30 1 CGEF CCc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3ccccc31)N2 101987255 XSPOUESKVJCVSU-NXVVXOECSA-N 290.322 3.221 30 1 CGEF CN1CCC/C1=N\CCSc1cn(C)c2ccccc12 26467616 RXYRVOTXAHJEAZ-WUKNDPDISA-N 287.432 3.395 30 1 CGEF C=CC=C[C@@H]1[C@H](O)CCC[C@@]12CCC[C@@H](CC=C)N2 2356668338 NDUJMZYUYZWLLS-VQHPVUNQSA-N 261.409 3.347 30 1 CGEF Cc1cc([C@@H]2C(=O)C=C(O)C[C@H]2c2ccccc2)on1 2356810151 AWWMFXWPXYSHFZ-BBRMVZONSA-N 269.300 3.265 30 1 CGEF O=C(C#CC1CCCCC1)c1ccc([N+](=O)[O-])cc1 70725522 WRMKFEKSGCEOIA-UHFFFAOYSA-N 257.289 3.361 30 1 CGEF C=C(C(=O)OCCC)[C@@H](O)c1ccc2ccccc2c1 72180974 BSYGCEHYBHHUSC-MRXNPFEDSA-N 270.328 3.383 30 1 CGEF CC[C@H](C#Cc1ccccc1)OCN1C=CN(C)/C1=C/N=O 135882190 CWSPJRWQGMZCRK-UDLNKVAWSA-N 297.358 3.075 30 1 CGEF C[C@H]1C[C@H](O)c2ccc(-c3ccc(C#N)n3C)cc21 45261645 JQJZUJOSCOJKOM-QFYYESIMSA-N 252.317 3.104 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)cnc1OC 587917330 GDDIFAHLJFTKRJ-UHFFFAOYSA-N 291.709 3.291 30 1 CGEF C[C@@H](NC/N=C/c1ccncc1)c1ccc2ncccc2c1 1857617623 SIDWZKBXORXNJX-MQMKENTISA-N 290.370 3.357 30 1 CGEF COC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O 1615745 NHTTYMNGELRKMP-UHFFFAOYSA-N 256.301 3.322 30 1 CGEF biogenic C=C[C@H](O)C#CC#C/C=C\C(=O)CCCCCCC 85857762 AFUQAPHNMDMRRM-IRVMHKCDSA-N 258.361 3.026 30 1 CGEF C#Cc1cccc(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 586881028 RNJFANWZOKKFMY-UHFFFAOYSA-N 258.284 3.088 30 1 CGEF N#C[C@H]1CCC[C@]12c1ccc(F)cc1C[C@@H]1CCCN12 963101268 JSSOZEMFCGQGKG-UKPHBRMFSA-N 270.351 3.365 30 1 CGEF C=C[C@@H](C)N1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 13726184 UKEVPQXYIJDXEL-JGTCGTHISA-N 271.404 3.491 30 1 CGEF C=CCOc1ccc2c(NCCCN(C)C)ccnc2c1 1857565143 ZUCJFJRFDWSNGC-UHFFFAOYSA-N 285.391 3.163 30 1 CGEF O=C1C=CC([N+](=O)[O-])=C/C1=C\Nc1cccc2ccccc12 104027474 CIYSJYFHOVEWDE-ACCUITESSA-N 292.294 3.435 30 3 CGEF O=C(/C=C\N(O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 27325619 VESLYKKWHUAWBA-KHPPLWFESA-N 298.298 3.183 30 1 CGEF CCCC[C@@H](C=O)NC(=O)OC(C)(C)Cc1ccccc1 27091376 XAGYMTVSLHHPCT-HNNXBMFYSA-N 291.391 3.492 30 1 CGEF CC(C)C=C[C@@H]1O[C@]1(C)C1CCC(C)(NC=O)CC1 2356492752 CJVHVFJLELPPSK-BHDPWAOGSA-N 265.397 3.051 30 1 CGEF C=C1[C@H]2CCN(C)[C@@H]([C@@H]2CC)[C@@H]2c3ccccc3N[C@H]12 2356614025 FCWXLJIBTVFAQF-BSPHMWTBSA-N 268.404 3.481 30 1 CGEF CCCC#CC#CCCC=CC=CC(=O)NCC(C)C 2356764683 CAZNLADLZFVEBY-UHFFFAOYSA-N 271.404 3.458 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)=O)cn1 587913548 WFZWBOCACACLNW-UHFFFAOYSA-N 285.730 3.346 30 1 CGEF N#Cc1ccc2nc(-c3cc(=N)[nH]c4ccccc34)[nH]c2c1 587253222 DDXIWZGWKRGXSZ-UHFFFAOYSA-N 285.310 3.062 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(Cl)n1 587910724 PKOFCBVFLVFHRK-UHFFFAOYSA-N 279.126 3.192 30 1 CGEF CC(C)(C)C(=O)[C@@H](C#N)C(=S)Nc1ccccc1 957880364 SQKDTFTXKDHHFR-LLVKDONJSA-N 260.362 3.181 30 1 CGEF CC(=O)N[C@@H]1CC/C(C)=C/CC(C)(C)/C=C/C(=O)[C@@H]1C 64485550 CKYJUKSJPFBGFM-ADZRRCCVSA-N 277.408 3.409 30 1 CGEF N#Cc1ccc(C(=C2CCCCC2)n2cncn2)cc1 28638801 YVAOIUMZKHHBSB-UHFFFAOYSA-N 264.332 3.373 30 1 CGEF CCCCCCC/C=C/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO 85894943 PZVYDNWEQXJZPQ-IYAOGOEGSA-N 295.467 3.476 30 1 CGEF C[C@H]1CC(=O)c2cc(C#Cc3ccccc3)cnc2C1 96274159 OOQZHWDNDNVALU-CYBMUJFWSA-N 261.324 3.246 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cn2cc(C)nc2cn1 587912688 MYCYVGWDJNRLGW-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(F)ccc(N)c1O 587915292 NTDLUTRCLYRFRC-UHFFFAOYSA-N 291.709 3.175 30 1 CGEF N#Cc1ccc2[nH]c(C(=O)CCc3ccccc3)nc2c1 587953040 FANZXMSKIRWCEU-UHFFFAOYSA-N 275.311 3.250 30 1 CGEF C=CC[C@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587405030 IQPBLYVCBGKRJO-MRXNPFEDSA-N 257.333 3.267 30 1 CGEF CCc1cccc2c(/C=C3\S/C(=N/C)N(C)C3=O)c[nH]c12 4656233 ATUIXNRMYXDWKF-PZLHKEIMSA-N 299.399 3.262 30 1 CGEF C#CCN(CC#C)C12C[C@H]3CC(C[C@H](C1)c1ccccc13)O2 101924129 IPRWMJMWIIKDBT-VPRUJKLYSA-N 291.394 3.105 30 1 CGEF CCC1(CC)O/C(=N/C2Cc3ccccc3C2)N=C1O 28824008 OZSIGRLWMOSVCF-UHFFFAOYSA-N 272.348 3.055 30 1 CGEF C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)C(=O)O 214289129 IHMMUPDOCKKRPO-YWQYUKELSA-N 252.354 3.461 30 1 CGEF c1ccc(/C(=N/Nc2nc3ccccc3o2)C2CC2)nc1 40575353 OJHBGWBBPKUSKN-XDJHFCHBSA-N 278.315 3.449 30 1 CGEF O=C1/C(=C/c2ccccc2F)COc2cc(O)ccc21 96917203 GNEQIHCXKXKZSH-YRNVUSSQSA-N 270.259 3.190 30 1 CGEF CCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@]12C=CC(=O)CC2 653810974 UAJBJTYIJULOOV-SQWLQELKSA-N 264.365 3.137 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2c[nH]nc2c1 587910080 JKNSUTNJCLPQJM-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF CCC(=O)N(O)c1ccc2c(c1)Cc1ccccc1-2 5768104 ZKPHEBDABUEJDE-UHFFFAOYSA-N 253.301 3.390 30 1 CGEF CC(C=NNc1ccc([N+](=O)[O-])cn1)=Cc1ccccc1 1857622630 QWRVHDRWRVWUEQ-UHFFFAOYSA-N 282.303 3.491 30 1 CGEF C=C[C@]1(C)CC(=O)[C@H]([C@H](C)C(=O)OC)C[C@@H]1C(=C)C 2356442650 LIUOTEGBNWAUKT-BCUIYNNISA-N 264.365 3.159 30 1 CGEF C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cn1 103180944 MLTINZBARNILHX-KOLCDFICSA-N 279.771 3.098 30 1 CGEF Cc1cc(C#Cc2cn(-c3cccc(F)c3)c(C)n2)ccn1 38439588 JNWKHYISHLNUOO-UHFFFAOYSA-N 291.329 3.423 30 1 CGEF O=C1NCCc2cc(C#Cc3ccccc3Cl)ccc21 66080324 GPVPJZVWVWATKU-UHFFFAOYSA-N 281.742 3.026 30 1 CGEF N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccccc3O)cc12 139458723 NMTUQTHXOJLRMZ-UHFFFAOYSA-N 286.294 3.355 30 1 CGEF in-vitro COC(OC)C1=CC2=CC(=O)C=C[C@@]2(C)CC[C@@H]1C 2356334178 AVAPXYDPLVJISB-MEDUHNTESA-N 262.349 3.033 30 1 CGEF C=C[C@H](O)[C@H](O)C=CC=CC=C[C@H](C)[C@H](C)C=CC 2356341370 MPGRCXRDQITIIJ-LTIDMASMSA-N 262.393 3.411 30 1 CGEF C=C1C[C@]2(C)[C@H](O)CC[C@@](C)(O)[C@@H]2CC1=C(C)C 2356484152 KFHFJXFHORJKGH-LVQVYYBASA-N 250.382 3.201 30 1 CGEF C=CCCC#CC#CCCCCCCC[C@@H](O)CN 2356798322 PDWFZWZDEDUMPX-QGZVFWFLSA-N 261.409 3.010 30 1 CGEF CCCc1cc(O)cc2c1OC(=C1C=CC(=O)C=C1)N2 135898969 MYOYFUPEVYOWLM-UHFFFAOYSA-N 269.300 3.056 30 1 CGEF in-vivo C[n+]1ccc([C@H]2O[C@@H]2c2ccccc2)c2ccccc21 45369623 OWKKQJKVOOETRD-QZTJIDSGSA-N 262.332 3.477 30 1 CGEF CCOC(=O)[C@@H](C)O/N=C(C)/C=C/c1ccccc1 49088502 BBPCIXVJALJGLQ-FDCZDAQVSA-N 261.321 3.044 30 1 CGEF O=C(/C=C/C=C/c1ccccc1)CCC1=CC(=O)C(=O)C=C1 85598671 ACTWFMHQVJBPRM-KBXRYBNXSA-N 292.334 3.240 30 1 CGEF in-vitro COc1ccc(Cl)cc1C#Cc1cccc2o[nH]c(=N)c12 587911580 LFRIAWSSCFUHGR-UHFFFAOYSA-N 298.729 3.302 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc(C#N)c1 587905128 MGYDUINOJWPHJE-UHFFFAOYSA-N 268.703 3.015 30 1 CGEF C=C(C)[C@@H]1C[C@]2(C)C(=C[C@H](O)C[C@@H]2C)C[C@H]1OC(C)=O 2356327941 LNCIWDUEYDVOES-ULSVASMSSA-N 278.392 3.238 30 1 CGEF CN(C)/C(=N\C#N)C1=CC(C)(C)Oc2ccc(Cl)cc21 26145561 NRJWWCDKBXLCCC-JXAWBTAJSA-N 289.766 3.336 30 1 CGEF Cc1cnnc(C#Cc2ccc(Oc3ccccc3)cc2)n1 28701687 VSAFFGKSTDLYTJ-UHFFFAOYSA-N 287.322 3.372 30 1 CGEF C=CCCCCCC=C[C@H](C#CC#CC(=O)C=C)OC(C)=O 2356486369 OPNUFVCHEBRKQW-LJQANCHMSA-N 298.382 3.373 30 1 CGEF C=C(C)[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@]12CC=C(C)[C@H](O)C2 2356719362 WATWOEXGUMDWTP-IIHMKKKESA-N 278.392 3.238 30 1 CGEF CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)O[C@H](C)CC 84758754 IWDYOWMTIOHHEA-VWLWPULWSA-N 264.365 3.446 30 1 CGEF C=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 40866633 BCBRAFVBRKNXQJ-UXBLZVDNSA-N 296.322 3.428 30 1 CGEF COC(=O)[C@@]1(C)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 40719182 JFPRTDXRHXOBRN-ZYRRHWMLSA-N 288.387 3.447 30 1 CGEF O=C(O)CCc1c(F)cc(C#Cc2ccccc2)cc1F 96270398 GCUNZQYBKOEQAC-UHFFFAOYSA-N 286.277 3.382 30 1 CGEF CCC(CC)=N/N=C1/SCC(=O)N1Cc1ccccc1 299820029 GRVNTTWWDNSUFN-BMRADRMJSA-N 289.404 3.294 30 1 CGEF N#Cc1cc(O)cc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1 587189770 DPCXSSUEJFXBAF-UHFFFAOYSA-N 289.216 3.224 30 1 CGEF C#CCOc1ccc(-c2nc3c([N+](=O)[O-])cccc3[nH]2)cc1 587564062 NQIBXKAKZWASQF-UHFFFAOYSA-N 293.282 3.150 30 1 CGEF C=C(C)[C@H](O)C=Cc1ccc(Br)cc1 1857623472 IHXQBABOHAYYBG-GFCCVEGCSA-N 253.139 3.399 30 1 CGEF C=C1C(=O)CC[C@]2(C)c3cccc(OC)c3CC[C@@H]12 1772602728 WIRROJZPKUACED-GUYCJALGSA-N 256.345 3.434 30 1 CGEF C=C1C(=O)Oc2ccc(Cl)cc2[C@H]1[C@@H]1CCCC1=O 1772626215 CNVAAZBXRKJVJY-QMTHXVAHSA-N 276.719 3.268 30 1 CGEF CC1(C)[C@H]2CC[C@@H]3CC=C[C@H]4[C@H](C=O)C(C(=O)O)=C(C2)[C@]431 2356379863 JUYYVZKWPITGRQ-MXCJQZOTSA-N 286.371 3.215 30 1 CGEF Cc1ccccc1NC(=O)c1cc(F)cc(C#N)c1 58499008 NQNLQHKFYXFRLD-UHFFFAOYSA-N 254.264 3.258 30 1 CGEF Cc1nc2c(OCc3cccs3)cccn2c1CC#N 28005841 CWNVXWRTXRAPJE-UHFFFAOYSA-N 283.356 3.349 30 1 CGEF C#Cc1c(-c2ccccc2)n(C)c2cc(O)c(C(=O)O)cc12 45385089 KITBACSQDSZRCY-UHFFFAOYSA-N 291.306 3.230 30 1 CGEF C=C(C(=O)OC)[C@@H](c1ccccc1)[C@H](O)Cc1ccccc1 473099632 GZZUHXJISQUBHA-MSOLQXFVSA-N 296.366 3.103 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]cc(N)c2c1 587910146 LVDRERGIMZRWLD-UHFFFAOYSA-N 297.745 3.207 30 1 CGEF C=CCOc1ccc([C@@]2(C)NCCc3c(C)ccnc32)cc1 963069509 NBSMNXXXPCMVQR-LJQANCHMSA-N 294.398 3.364 30 1 CGEF C[C@H]1[C@H](n2ccccc2=O)c2cc(C#N)ccc2OC1(C)C 13825267 NRMDRZLPSOTQCU-SJCJKPOMSA-N 294.354 3.116 30 1 CGEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccco1 200851309 ZWZQFNSOFGQISH-UHFFFAOYSA-N 294.266 3.013 30 1 CGEF Fc1cc(F)cc(C#Cc2n[nH]c3ccccc23)c1 66258636 MFZIDGDFSINAIK-UHFFFAOYSA-N 254.239 3.241 30 1 CGEF C#CCCCCCCCC/C=C/[C@H]1C(=O)O[C@@H](C)[C@H]1O 40866260 PXTVBTOIMPMCRQ-JDCHRCQMSA-N 278.392 3.219 30 1 CGEF O=C(CCCC[C@H](S)CCS)Nc1ccccn1 49111943 HWODRKUZQYWWKU-NSHDSACASA-N 284.450 3.199 30 1 CGEF N#CCN(Cc1ccc(F)cc1F)c1ccccc1 84861729 ORPPXDACLJUYHF-UHFFFAOYSA-N 258.271 3.495 30 1 CGEF Cc1sccc1C1[C@@H](C#N)C(=N)SC(=N)[C@@H]1C#N 169689212 FVOSPLDLQPINHG-MGRQHWMJSA-N 274.374 3.121 30 1 CGEF C=C(C)[C@@H]1CCC(C)=CCC[C@@H](C(=O)OC)CC1=O 1857603698 LYQFHMJDHPTAGO-KGLIPLIRSA-N 264.365 3.447 30 1 CGEF C/C(=N\c1ccc(C)c(C)c1)C1=C(O)SCC1=O 4422133 ZKOKFDVONHJPRO-XNTDXEJSSA-N 261.346 3.481 30 1 CGEF CC1=NOC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 1857621788 GOIIIBDYAONQHO-UHFFFAOYSA-N 298.254 3.171 30 1 CGEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)C[C@@H](OC(C)=O)C[C@H]2C 2356328504 WPCVCYGPRDXBPB-ZUFFMMDNSA-N 276.376 3.446 30 1 CGEF Oc1ccc(C#CCC=Cc2ccc(O)c(O)c2)cc1 2356545680 NBEUOSIBAPDEQE-UHFFFAOYSA-N 266.296 3.258 30 1 CGEF C=C(C(=O)OC)[C@H]1CC=C(CCC(C)=O)[C@H](C)CC1 2356622619 JZZHOKITGPASIG-IAQYHMDHSA-N 264.365 3.447 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)ccc1C 587899580 DILZEADKLCBVBL-UHFFFAOYSA-N 299.757 3.156 30 1 CGEF Cc1cc(F)c2[nH]c(-c3cnc(C#N)s3)nc2c1 587021814 LHINXOYVCSXHKX-UHFFFAOYSA-N 258.281 3.006 30 1 CGEF COc1c(F)ccc(F)c1-c1nc2cccc(C#N)c2[nH]1 587133483 YBPBZGVJNRRWPY-UHFFFAOYSA-N 285.253 3.388 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]ccc2n1 587913622 ZELAJQOBRVJSHZ-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF CN(C)c1nc(-c2cccc(C#N)c2)nc2ccccc12 4239220 MVHTXZAUTOTWNR-UHFFFAOYSA-N 274.327 3.234 30 1 CGEF COc1cc(C[C@]2(C)SC(O)=C(C)C2=O)cc(OC)c1 101035991 ZORMHJZYDWSYKG-HNNXBMFYSA-N 294.372 3.110 30 1 CGEF C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)nc1 103180953 ZUFRECCMZPLPLV-KOLCDFICSA-N 279.771 3.098 30 1 CGEF C/C(=N/O)c1ccc2nc(-c3ccccc3)n(O)c2c1 28957152 OSRFZXDDRYGFIH-YVLHZVERSA-N 267.288 3.139 30 1 CGEF COc1ccc(OC)c(C(=O)/C=C/c2ccoc2)c1 28713351 PLFQOVIMDZCSQD-HWKANZROSA-N 258.273 3.193 30 1 CGEF N#Cc1cccc2c1CCc1cc(C(=O)O)sc1-2 653690482 BDLWMEDOSVLQIN-UHFFFAOYSA-N 255.298 3.084 30 1 CGEF Cc1cc(Cl)ccc1C#Cc1nc2cc(F)cnc2[nH]1 587067098 NLXKJBCUJZWLCN-UHFFFAOYSA-N 285.709 3.459 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C2CC2)nc1 587907840 HDRLWPHEBOJLOM-UHFFFAOYSA-N 284.746 3.416 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(C#N)c1)O2 587386626 KWRFAGNJYIOSEN-SFHVURJKSA-N 292.338 3.330 30 1 CGEF O=C(O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1 6118635 COJVTPTZQDOKNQ-CMDGGOBGSA-O 290.342 3.382 30 1 CGEF COc1ccc(C)cc1C(=O)/C=C/c1ccc(O)c(O)c1 13834222 WNDLQQXRJMXOCK-GQCTYLIASA-N 284.311 3.311 30 1 CGEF C=CCc1ccc(O)c(-c2cc(C[C@@H]3CO3)ccc2O)c1 1857774156 QDOGFFHSKIEMMS-CQSZACIVSA-N 282.339 3.435 30 1 CGEF CC=CC1=C(C)C2=CC(=O)[C@](C)(CC)[C@@H](O)C2=CO1 2356448134 QBKGXFXFUVDEMN-HOTGVXAUSA-N 260.333 3.037 30 1 CGEF CCCCCCC=CC=CC[C@@H](O)[C@H](C)NC(C)=O 2356730377 BVQKCVQOUIZCRQ-GOEBONIOSA-N 267.413 3.345 30 1 CGEF C[C@H]1CCC[C@]2(C)C(=O)/C(=C/C(=O)O)CC[C@]12C 141510115 RIUVXDXRPZIYCQ-ZDHDKYGFSA-N 250.338 3.193 30 1 CGEF C=C(C(=O)O)[C@@H]1CC=C2[C@H](OC(C)=O)CC[C@H](C)[C@@]2(C)C1 238744434 OGZIKVIMXPWPGC-YFQFEKICSA-N 292.375 3.332 30 1 CGEF Cc1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2c1C 587249430 LDDSKNCEYCBEAM-UHFFFAOYSA-N 262.316 3.301 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(C(F)(F)C(F)F)nc2c1 587089769 XXXMVEWWJBKXDL-UHFFFAOYSA-N 277.608 3.445 30 1 CGEF CC#CC#CCCCC/C=C/C=C/C(=O)NCC(C)C 1857610239 HCUHYKVCPNKVNN-SQIWNDBBSA-N 271.404 3.458 30 1 CGEF CC1=CC[C@@H]2C3=C(OCC3)O[C@@H]2C[C@H](C)CCC1=O 2356330099 ORTVZCQKJBVOMB-IXPVHAAZSA-N 262.349 3.359 30 1 CGEF C=C1CCC=C(OC)C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(C)=O 2356636428 IBRCXFYYSQDOPL-JJRVBVJISA-N 292.375 3.031 30 1 CGEF COc1ccc(C=CC(=O)c2c(O)cccc2OC)cc1 2356763678 RGPGOSUTRORKLZ-UHFFFAOYSA-N 284.311 3.306 30 1 CGEF [O-]/[N+](=C\c1nc(-c2ccccc2)ns1)Cc1ccccc1 40957345 WRLZAKOGHZRCRJ-UNOMPAQXSA-N 295.367 3.335 30 1 CGEF CC1(C)C/C(=N/CCCO)Nc2ccc(Cl)cc21 96908689 HVSVZLLQICJXNI-UHFFFAOYSA-N 266.772 3.214 30 1 CGEF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)S)CC2=O 587489620 CVECLJBRTVPVSO-PSLIRLAXSA-N 280.389 3.387 30 1 CGEF C=C(C)[C@@H]1CCc2cnc3cc(C)oc(=O)c3c2C1 40936010 FYHXOOBGLYFJIC-LLVKDONJSA-N 255.317 3.177 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2ocnc2c1 587910104 KEXQBIRUVSIJCZ-UHFFFAOYSA-N 284.702 3.285 30 1 CGEF CCn1cc(C#Cc2cc(Cl)ccc2OC)c(CC#N)n1 587909394 QPDJORCXNOUHKN-UHFFFAOYSA-N 299.761 3.031 30 1 CGEF C=CCn1cc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)cn1 963099204 AANLNTFZERZMSN-CRAIPNDOSA-N 297.377 3.318 30 1 CGEF Cc1ccsc1/C=N\Nc1cccc(C(=O)O)c1 13133445 HEENLJYXDYUHAF-ZSOIEALJSA-N 260.318 3.201 30 1 CGEF C=CC(=O)CC1=CC[C@@H]2C(=N1)CC[C@]1(C)C(=O)CC[C@@H]21 169727053 FIEIOLFAAUUSOY-ZQIUZPCESA-N 271.360 3.256 30 1 CGEF O=C1C=C(NCCC2CCCC2)C(=O)c2ccccc21 1911578940 BLEWPQOVGSFTDG-UHFFFAOYSA-N 269.344 3.119 30 1 CGEF Nc1cccc(/C=C/C(=O)/C=C/c2cccc(N)c2)c1 49069002 DDXHZFTWGPFISH-FIFLTTCUSA-N 264.328 3.147 30 1 CGEF C/C(=C\C(=O)CC(C)C)CCCC1=CC(=O)OC1 238747152 LDGXFWIFNMRTMA-XYOKQWHBSA-N 250.338 3.201 30 1 CGEF O=C(/C=C/C(=O)c1ccc(F)cc1)Nc1ccccc1 95592155 SFKKLZCLZQAPMT-ZHACJKMWSA-N 269.275 3.203 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(CO)oc1Cl 587903622 LCKDKNQFXSEHJA-UHFFFAOYSA-N 297.137 3.487 30 1 CGEF C[C@]1(C=O)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169335264 XFDLZKMDVPATED-IEAZIUSSSA-N 258.361 3.473 30 1 CGEF C=C1C(=O)O[C@H]2[C@H]1CCC(C(F)F)=CCC[C@@]1(C)O[C@@H]21 1857627304 LCZSJAOXVXQQRC-JUFZMCDQSA-N 284.302 3.007 30 1 CGEF CN(Cc1ccc(Cl)nc1)/C(=N/C#N)c1ccccc1 103180798 HPUXHJVUWWLTLV-XDJHFCHBSA-N 284.750 3.095 30 1 CGEF CS/C(=N\CCN)Nc1c(Cl)cccc1Cl 29204532 SADGKBJCUMRAFE-UHFFFAOYSA-N 278.208 3.083 30 1 CGEF Fc1cccc(/C=N\N=c2/cc[nH]c3ccccc23)c1 64466138 YUQLTJWAQQMLCY-ODLFYWEKSA-N 265.291 3.242 30 1 CGEF C/C=C/C=C/CCC#CC#CCCC(=O)NCC(C)C 238734593 CVWSMLHRKPOWAW-YTXTXJHMSA-N 271.404 3.458 30 1 CGEF CC1(C)CN(c2ccc(C#Cc3ccccc3)cn2)C(=O)O1 144073369 XKMKSEYOGDIPRN-UHFFFAOYSA-N 292.338 3.217 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3c(Cl)ncnc3[nH]2)cc1 587967614 OXYKMDUGSLOUQX-VOTSOKGWSA-N 298.733 3.211 30 1 CGEF C=C[C@]1(COC(C)=O)CC[C@@H](C(C)(C)O)C[C@H]1C(=C)C 685935983 QODWLPHYAHFAIW-HLLBOEOZSA-N 280.408 3.485 30 1 CGEF biogenic,in-vitro CC(C)(C)c1ccc(/C=N\N2C(=O)CSC2=S)cc1 12475582 CJKIIIOAEXAXSJ-NVNXTCNLSA-N 292.429 3.178 30 1 CGEF C/C(NNc1cccc2cccnc12)=C1/C=CC=CC1=O 100483471 GNCPJFSSPFCXGM-WYMLVPIESA-N 277.327 3.120 30 3 CGEF COC(=O)C=C1CC[C@]2(C)[C@H](C)CCC[C@]2(C)C1=O 2356505378 CJQOKVDQHHONIF-HFBAOOFYSA-N 264.365 3.281 30 1 CGEF CC1=C2O[C@@H](c3ccccc3)C=C(O)[C@@H]2C(=O)C(C)(C)C1=O 2356661097 YALOMHOINWTQBD-KGLIPLIRSA-N 298.338 3.268 30 1 CGEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C(O)=C4CC[C@@H]3[C@@H]1CC[C@H]2O 503905172 GXHBCWCMYVTJOW-FOIKCKNQSA-N 290.403 3.375 30 1 CGEF biogenic O/N=C/c1c(O)ccc(-c2ccc(O)cc2)c1Cl 71294241 OGRZJPRETQPCLH-VIZOYTHASA-N 263.680 3.226 30 1 CGEF CCCCCCCn1cc(CCCCCC(=O)O)nn1 96907393 JGBJJBGLTCPZNK-UHFFFAOYSA-N 281.400 3.436 30 1 CGEF Cc1ccc(/N=C/N(C)C)c(C#Cc2ccccc2)n1 143970667 ACGYSCSWYHJUND-QGOAFFKASA-N 263.344 3.011 30 1 CGEF COc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1 95595054 HENHBVFTOYQCOC-UHFFFAOYSA-N 280.323 3.112 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(CN)c(F)c1 587916483 MWYKRPBCOGMSNP-UHFFFAOYSA-N 289.737 3.346 30 1 CGEF O=C(/C=C/c1ccccc1)c1nc(O)c2ccccc2n1 1857540224 AIUUDYARAGELFJ-ZHACJKMWSA-N 276.295 3.232 30 1 CGEF O=C1C(=O)c2ccccc2C(O)=C1C1=CCCCC1 100862882 SGFBZUPEBHSGKZ-UHFFFAOYSA-N 254.285 3.222 30 1 CGEF C[C@H](C(=O)O)c1ccc(C[C@@H]2CCCC/C2=N/O)cc1 100819689 KWNVJIHRVMOOPH-ZCQDQNASSA-N 275.348 3.438 30 1 CGEF O=C(O/N=C/c1cc(F)ccc1F)c1ccccc1 40584189 JWHICXPXKMMFSN-RQZCQDPDSA-N 261.227 3.156 30 1 CGEF C=C1[C@H]2CC[C@@H](C)[C@]1(C)CC[C@]2(C)[C@H](O)COC(C)=O 238763509 FTAHDPOMQJTICP-IDAWXYBZSA-N 280.408 3.319 30 1 CGEF N#Cc1c(-c2ccco2)[nH]c2cc([N+](=O)[O-])ccc12 587646736 JFAFVXAMCWRZEO-UHFFFAOYSA-N 253.217 3.208 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OC[C@@H]2N 587908336 ZIZAVKMHAAOHDI-HNNXBMFYSA-N 299.757 3.141 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(CC#N)cn1 587913556 WMYBZJPUWLHALY-UHFFFAOYSA-N 282.730 3.209 30 1 CGEF C#CC(C)(C)C(=O)c1coc2cc([N+](=O)[O-])ccc12 587279581 MIIYIDDBKVVLEE-UHFFFAOYSA-N 257.245 3.183 30 1 CGEF CC(C)c1cc2cc(-n3cc(C(=O)O)cn3)cc(C#N)c2[nH]1 116766328 DPDARRWLELCBKL-UHFFFAOYSA-N 294.314 3.047 30 1 CGEF N#CCCN1CC[C@@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13 100847481 YRWTXLOIJMVJMG-IPMKNSEASA-N 296.414 3.364 30 1 CGEF CCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O 73164656 PJRIFYMDKIFETA-UHFFFAOYSA-N 272.300 3.108 30 1 CGEF Cc1cc(C)c2[nH]c(-c3ccc(O)c(C#N)c3)nc2c1 587188671 SVNATNFMLQJKHI-UHFFFAOYSA-N 263.300 3.424 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc(C)c1N 587900690 TVJYIDOQVKKTSF-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF COc1ccc(Cl)cc1C#Cc1csc(N(C)C)n1 587920640 KOOOODYLJNTGRH-UHFFFAOYSA-N 292.791 3.271 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccn2ccnc12 587913011 TTZOHXSIDXFXQM-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF Cc1ccc(-c2nc3cc4cn[nH]c4cc3[nH]2)cc1C#N 587189084 XTTDVXFZDIBCBL-UHFFFAOYSA-N 273.299 3.286 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]nc(O)c12 587911657 ZSHFYZWKSNJAFJ-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF N#C[C@H]1CCC[C@@]12c1ccc(F)cc1C[C@H]1CCCN12 963101271 JSSOZEMFCGQGKG-UNEWFSDZSA-N 270.351 3.365 30 1 CGEF N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccccc1 29063803 JMXZSEAMWCKILY-UHFFFAOYSA-N 272.311 3.264 30 1 CGEF in-vivo COc1ccc(Cl)cc1C#Cc1ccc(F)c(C#N)n1 587917015 XBLXGQPFOCBNKF-UHFFFAOYSA-N 286.693 3.154 30 1 CGEF C#Cc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587406631 SUKYSJQLYPQLIE-LJQANCHMSA-N 291.350 3.439 30 1 CGEF CCc1c(C#Cc2cc(Cl)ccc2OC)cnn1C 587902538 GZATZBYQFAAQSX-UHFFFAOYSA-N 274.751 3.044 30 1 CGEF O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccc(F)cc21 1772618674 ROXUDVLPXVOYBH-UHFFFAOYSA-N 294.237 3.021 30 1 CGEF CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/C3CC3)[C@@H]1C2 169373103 HSBXJWCCDJBVER-BWWJGZKUSA-N 297.398 3.033 30 1 CGEF CCCC/N=C(/c1ccccc1)n1nc(C(=O)OC)cc1C 29320955 MIPUZXNDAOTXHE-VLGSPTGOSA-N 299.374 3.073 30 1 CGEF C=CCN1CC[C@@]2(C)c3cccc(O)c3C[C@H]1C2(C)C 100796925 ITQSDCAUYIGRTF-WMZOPIPTSA-N 271.404 3.493 30 1 CGEF COc1cc(/C=C/C(O)=C/C(C)=O)ccc1OCCF 101061526 HFSWCIXSMPVPEG-JCOVUYQDSA-N 280.295 3.088 30 1 CGEF O=C1/C(=N/c2ccc(O)cc2)C=C(O)c2ccccc21 101038276 IVACPRKQWLVKLQ-SAPNQHFASA-N 265.268 3.260 30 1 CGEF CCCCCCCC[C@]1(O)C(=O)Nc2ccccc2C1=O 2356797219 NRBMJXVDNAKWTI-QGZVFWFLSA-N 289.375 3.303 30 1 CGEF CSC(=S)N/N=C\c1ccc(Br)cc1 33280127 IRHSUEYPHSATNP-WDZFZDKYSA-N 289.223 3.021 30 1 CGEF N#Cc1cccc([C@@H](C#N)c2ccc(Cl)cc2F)n1 95873023 YAMKBEINJXJHEA-LBPRGKRZSA-N 271.682 3.401 30 1 CGEF Cc1[nH]c2ccccc2c1[C@@H](C(=O)NO)c1ccccc1 299861147 KOWJKWAPDKWFLN-INIZCTEOSA-N 280.327 3.114 30 1 CGEF CC#CCCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587406436 RAOXKBLPPBYCHJ-LBPRGKRZSA-N 257.333 3.105 30 1 CGEF CC(C)=CCC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O 13385947 CRNOJRLIVCGQAY-UHFFFAOYSA-N 292.718 3.326 30 1 CGEF endogenous,in-man C[C@H](C(=O)N(C)O)c1ccc(OCc2ccccc2)cc1 26264936 VFSCYWVNAXCZLJ-ZDUSSCGKSA-N 285.343 3.217 30 1 CGEF C[C@@H](C=O)CC[C@@H](N)CCCCCCCC=CC(=O)O 2356620599 YLDRLYAELXSDTC-CABCVRRESA-N 283.412 3.300 30 1 CGEF C=CCCCSC(=C)[C@H](C=O)NC(=O)OC(C)(C)C 2356707286 PEEHQCBWLPQWKU-LBPRGKRZSA-N 285.409 3.292 30 1 CGEF CC1=NOC(=O)[C@@H]1/N=N/c1ccc(Br)c(C)c1 73405040 KMLTVXVRZISDRD-WBNXYMAISA-N 296.124 3.143 30 1 CGEF N#Cc1ccc(C2=NO[C@@H]3CCC[C@@H]23)c(C(F)(F)F)c1 95575512 UFDAVUOYTGQPPZ-ZYHUDNBSSA-N 280.249 3.480 30 1 CGEF Cc1ccc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1C#N 587187288 GGFZQXNDLQLLAX-UHFFFAOYSA-N 295.273 3.247 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N)cc1F 587916478 MTSZLMQWXFRTFY-UHFFFAOYSA-N 275.710 3.470 30 1 CGEF N/C(=N\c1ccc2ccc3cccnc3c2n1)c1ccccn1 5940523 CDGMSMRAQJVAQC-UHFFFAOYSA-N 299.337 3.215 30 1 CGEF Cc1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1 13471829 NLKGJZMAJPDFMS-OAHLLOKOSA-N 272.417 3.331 30 1 CGEF CN1[C@H]2CC[C@H]1CC(=NOCc1ccc(Cl)cc1)C2 102042793 VXLAZNLWNDDNHO-GJZGRUSLSA-N 278.783 3.469 30 1 CGEF C=C1C[C@@]23C[C@@]4(C)[C@@H]5[C@@]67CCC[C@@]5(C)CN4[C@@H]6[C@H]2O[C@H]1C[C@@H]37 2356774765 DDBDNECHPJPUTO-IWZBYPRMSA-N 297.442 3.373 30 1 CGEF CN(C)c1ccc(/C=N/c2nc3cc(C#N)ccc3[nH]2)cc1 71280871 LTBGAYBAJHTOPM-YBFXNURJSA-N 289.342 3.251 30 1 CGEF CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C=O)cc2)cc1 84688008 GZEAGBBMPFZYDJ-IZZDOVSWSA-N 293.322 3.354 30 1 CGEF COc1cc(C(=O)/C=C\c2ccccc2)c(O)cc1O 195776104 HHKHXCOFQIAPMB-FPLPWBNLSA-N 270.284 3.003 30 1 CGEF CCC(=NNc1cccc(C)c1)c1cnnc(SC)n1 252609812 HVKHQIXXQQKMIB-UHFFFAOYSA-N 287.392 3.128 30 1 CGEF aggregator O=C(O)[C@H](Cc1ccccc1)/N=C/C=C/c1ccccc1 653705281 DHPHDHCDSYAQMQ-AAKFKFPXSA-N 279.339 3.467 30 1 CGEF COc1ccc(Cl)cc1C#Cc1occc1C(=O)O 587912837 ZEDUPESBOBHMST-UHFFFAOYSA-N 276.675 3.040 30 1 CGEF CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]21C 13485258 BQUAFPABUCARCY-DHZMWPLNSA-N 294.435 3.096 30 1 CGEF in-man C[C@@H](CC#N)CN1CC[C@H](C(C)(C)C)CCC1=O 15935340 ZQJJZAQVMVACJC-QWHCGFSZSA-N 250.386 3.211 30 3 CGEF CO/C(=N\N=C\c1ccc(Cl)cc1)c1ccncc1 17220578 HCYTWDDFZWJQLP-CEKGWZEMSA-N 273.723 3.162 30 1 CGEF COc1cccc2c1c1ccc3c(c1n2C)C(=O)C=CC3=O 1632164 VTXNAXJBVPSYNE-UHFFFAOYSA-N 291.306 3.275 30 1 CGEF C=C1CCCC(C)(C)[C@@H]1[C@H]1O[C@H]1C(C)=CC(=O)O 2356370100 WXSWBWVLEUINTC-MELADBBJSA-N 250.338 3.167 30 1 CGEF N#Cc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1 114878641 SVCKABQCSKRGBH-UHFFFAOYSA-N 288.232 3.287 30 1 CGEF CCCC(=O)CCCCC=CC#CC#CCCCO 2356599883 PVYHXMBYIUCEPQ-UHFFFAOYSA-N 260.377 3.252 30 1 CGEF C=C1C(=O)O[C@@H](CCCCCCCC)[C@H]1C(=O)OC 43462853 SBMMJLBYJGMEFJ-STQMWFEESA-N 268.353 3.008 30 1 CGEF C=C1[C@@H](OC(C)=O)C[C@@H]2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@]12O 140205090 TZUFCPNNFIRDQA-UAHISNFZSA-N 278.392 3.072 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CS)(C(C)(C)C)O2 587408925 FMPSFFPTKLSTDE-HNNXBMFYSA-N 279.405 3.257 30 1 CGEF C=CC[C@@](C)(N)c1nc2ccc(F)c(Br)c2[nH]1 587257545 FNNPEARDTHPFJW-GFCCVEGCSA-N 298.159 3.215 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1N 587900957 SOMHVJIYUDSITR-UHFFFAOYSA-N 285.730 3.143 30 1 CGEF O=C(/C=C(O)/C=C/c1ccco1)c1cc(O)ccc1O 1857755383 CAVGRWMSHDDOBK-ALCPLMOZSA-N 272.256 3.029 30 1 CGEF CC(=O)OCC(C)=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@]3(C)O[C@@]123 2356525663 XFYJEZCEBAVINO-SRQBIAJPSA-N 278.392 3.480 30 1 CGEF N#Cc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12 28955773 VGXKPTQYWRQTLJ-UHFFFAOYSA-N 299.127 3.315 30 1 CGEF O=C1C2=C3C4=C(C=CC(=O)[C@@H]4C=C2)C=C[C@@H]3c2ccccc21 2356696374 WRMKFXHNZVCYSC-HIFRSBDPSA-N 284.314 3.454 30 1 CGEF COc1ccc2c(c1)CCC1=C2C(=O)C[C@]2(C)[C@@H](O)CC[C@@H]12 34763790 WYXWPRWDZBSBBO-IEZWGBDMSA-N 298.382 3.145 30 1 CGEF O=C1C=CC(=C2N=CC=C(c3ccc(Cl)cc3)N2)C=C1 37868994 NFWPGXXTMUJHOM-UHFFFAOYSA-N 282.730 3.262 30 3 CGEF CCCCCCCCC[C@H](OC(C)=O)[C@@H](C)NC=O 139804760 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CGEF CN(C)C[C@@H]1CCC[C@H]1c1c[nH]c2ccc(C#N)cc12 38438383 RXJIAQGHWRMBEZ-UONOGXRCSA-N 267.376 3.485 30 1 CGEF CCCSC(=O)/C=C/c1cc(OC)ccc1OC 73138630 NKBINHOOLHHCFJ-VMPITWQZSA-N 266.362 3.387 30 1 CGEF CN(C)C[C@H]1CCC[C@H]1c1c[nH]c2ccc(C#N)cc12 38438384 RXJIAQGHWRMBEZ-ZIAGYGMSSA-N 267.376 3.485 30 1 CGEF C#CC[C@H](OCN1C=CN(C)/C1=C\N=O)c1ccccc1 197065597 SYRSTAYGZKMMTN-DLEKYWELSA-N 283.331 3.009 30 1 CGEF COc1cccc(-c2cc(SC)c(C#N)c(O)n2)c1 299869041 TUVARXJSYRADOF-UHFFFAOYSA-N 272.329 3.056 30 1 CGEF C=C(C(=O)OCC)[C@@H](O)c1c(Cl)cccc1Cl 299822494 CXJVVOPXWJQKKP-LLVKDONJSA-N 275.131 3.146 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nc(C)ccc1C#N 587910682 NFDAWWXRADIALH-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF C=CCc1c2cc(O)ccc2nn1-c1ccc(O)cc1 13609491 MRQDWXSXVZXABB-UHFFFAOYSA-N 266.300 3.165 30 1 CGEF CCC[C@H](C(=O)c1ccc(C#N)cc1)N1CCCC1 13682063 AQQRGNNYEPRIIF-OAHLLOKOSA-N 256.349 3.005 30 1 CGEF in-vivo Cc1cc2c(C)nc(N/N=C/c3ccccc3)nc2o1 4596860 MJENSKAMRBUWOK-CXUHLZMHSA-N 266.304 3.286 30 3 CGEF CC(=O)O[C@@H](C)CC[C@H]1C(C)=CC(=O)CC1(C)C 2356389000 CHDWWZDJMGTCDC-FZMZJTMJSA-N 252.354 3.280 30 1 CGEF Cc1noc(C)c1C(=O)c1coc2cc(C#N)ccc12 587278748 KBVSEYOWCLDHAK-UHFFFAOYSA-N 266.256 3.140 30 1 CGEF C#Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2O)c1 1857620454 YCBHKBVNHVKYTA-MHWRWJLKSA-N 266.256 3.032 30 1 CGEF CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCC[C@]3(C)O 13821925 MTMBCVSAIAVJAV-SFHVURJKSA-N 284.355 3.035 30 1 CGEF CC#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1 13470346 UUCSGILLVJJEAR-OAHLLOKOSA-N 252.313 3.447 30 1 CGEF CC[C@@]1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O 28095109 JZBRJAYYIUVRPT-INIZCTEOSA-N 256.301 3.142 30 1 CGEF CC1=C(O)[C@](C)(Cc2ccc([N+](=O)[O-])cc2)SC1=O 101038367 PMDBCMLALRAAKG-ZDUSSCGKSA-N 279.317 3.001 30 1 CGEF CCCCCCCCCC[C@]1(O)C[N+](C)(C)CCO1 44323781 BHIXEZYPQGDCTR-MRXNPFEDSA-N 272.453 3.312 30 1 CGEF COc1cc(C)c2c(c1C(C)C)C(=O)C(C)=CC2=O 82123063 GMTDKPGXDXCLQG-UHFFFAOYSA-N 258.317 3.452 30 1 CGEF CSc1nc(-c2ccc(C)cc2C)c2c(C#N)n[nH]c2n1 95571992 JLHANIOSKKTGST-UHFFFAOYSA-N 295.371 3.230 30 1 CGEF C#CCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O 15146350 ZOHSBTYPSYCTIC-WPDDIUJQSA-N 278.392 3.363 30 1 CGEF COc1ccc(CNCC#Cc2ccc(C)cc2)c(OC)c1 203471869 JDVURODGYLRVKQ-UHFFFAOYSA-N 295.382 3.154 30 3 CGEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C[C@H](OC(C)=O)[C@@H]12 105158254 UPNVKIZABMRHNR-BQCXPWGWSA-N 290.359 3.092 30 1 CGEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)C[C@H](OC(C)=O)[C@@H]12 105158259 UPNVKIZABMRHNR-ABZLBRGFSA-N 290.359 3.092 30 1 CGEF COC(=O)[C@@]1(C)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27727964 JFPRTDXRHXOBRN-LGRHPFTQSA-N 288.387 3.447 30 1 CGEF CC(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H](C)[C@H]21 2356535442 ZJSPOXKBWNFPHI-ICDUWSABSA-N 274.316 3.361 30 1 CGEF Cc1ccc([C@](C#N)(Cn2cncn2)C[Si](C)(C)C)cc1 195944864 KIEYKCWJUIGWNJ-MRXNPFEDSA-N 298.466 3.386 30 1 CGEF C=C/C=C\[C@@H]1[C@@H](O)CCC[C@]12CCC[C@@H](CC=C)N2 238777676 NDUJMZYUYZWLLS-JMHGXZOVSA-N 261.409 3.347 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)C=O)c1 587904808 YAEKZNJZXNDFIE-UHFFFAOYSA-N 298.725 3.130 30 1 CGEF C=CCN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C 13765182 ITQSDCAUYIGRTF-AEFFLSMTSA-N 271.404 3.493 30 1 CGEF CC(=O)C1=C(C)N=C(C)[C@H](C(C)=O)[C@H]1c1cccs1 169689373 JFXHIEJFYFHCNP-UKRRQHHQSA-N 275.373 3.374 30 1 CGEF O=C(C=Cc1ccco1)c1cc2ccccc2oc1=O 2356314015 XASBDPUGQRZKQT-UHFFFAOYSA-N 266.252 3.282 30 1 CGEF CCCc1cc(-c2cccc(C(C)=O)c2)nc(C#N)n1 58583424 OZEWGCFZUCPFLD-UHFFFAOYSA-N 265.316 3.170 30 1 CGEF C[C@]1(c2ccccc2)OC(/C=C/c2ccncc2)=CC1=O 28219946 UQOFBYDNFXNLET-LKGOPFMKSA-N 277.323 3.493 30 1 CGEF CC1(C)C=CC(=O)C(C(=O)C=Cc2ccccc2)=C1O 2356620016 BTMSZSUTMKSUKV-UHFFFAOYSA-N 268.312 3.246 30 1 CGEF O=C(C=C(O)c1ccccc1)c1ccc2c(c1)OCCO2 2356857472 SIYZUFWQPIFOEV-UHFFFAOYSA-N 282.295 3.240 30 1 CGEF N#Cc1cccc(-c2c[nH]c3ncnc(N4CCCC4)c23)c1 210724092 WRCUUITXMHZHGJ-UHFFFAOYSA-N 289.342 3.097 30 1 CGEF COc1cc(N)ccc1C(=O)/C=C/c1ccc(C)o1 96914977 VPMGFALGGCHPPM-SOFGYWHQSA-N 257.289 3.075 30 1 CGEF O=C1C=C[C@@]2(C=C1Cl)OC[C@H](c1ccc(Cl)cc1)O2 96916769 AKZHRZUIBCUOSK-ZIAGYGMSSA-N 297.137 3.386 30 1 CGEF CC1=C[C@]2([C@H]3C[C@@H]1C3(C)C)[S@@+](O)CC[S@]2([O])O 621477643 FQWDLYGZSGDGHZ-ZZTKVPBPSA-O 276.423 3.033 30 1 CGEF C#CCOc1ccc(-c2nc3cnc(Cl)cc3[nH]2)cc1 587564135 OXPOWIYIQDEMAC-UHFFFAOYSA-N 283.718 3.290 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C)nc1C#N 587903527 SVRZPDQMZLHBPC-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF C=CCc1cccc2nc(CSC(C)(C)C(=O)O)[nH]c12 586958193 AHJHDRZVCVEZEV-UHFFFAOYSA-N 290.388 3.388 30 1 CGEF Oc1ccc(/C=N/c2ccc(-c3nnc(S)o3)cc2)cc1 1772604952 OWLUOCWYXOEEBS-CXUHLZMHSA-N 297.339 3.482 30 1 CGEF O=C1C(O)=C(Nc2ccc(F)cc2)C(=O)c2ccccc21 1857583061 AVGHWZUEYVXFON-UHFFFAOYSA-N 283.258 3.086 30 1 CGEF C(#Cc1c[nH]cn1)CCN1CCC(Cc2ccccc2)CC1 2007447 CXSBVUAWHYXWQZ-UHFFFAOYSA-N 293.414 3.106 30 1 CGEF CC(=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@@]3(C)O[C@@]123)C(=O)O 2356455339 OZFIJBRLEXJLPY-ULZOKTCUSA-N 250.338 3.001 30 1 CGEF CN(O)/C=C\C(=O)c1ccc(OCc2ccccc2)cc1 27327522 NPTNJRZYXKLPAA-QXMHVHEDSA-N 283.327 3.283 30 1 CGEF N#Cc1c(-c2ccccc2O)cc(-c2ccsc2)[nH]c1=O 45321177 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O=C(O/N=C/c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 34657721 XHRSIINUKXRZHH-FBCYGCLPSA-N 297.207 3.434 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(C(C)(C)C)O2 587387766 WMMAARQPJZERLC-MRXNPFEDSA-N 272.348 3.241 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(C)ncc(N)c1C 587903599 UWPOAKHPPZHGHT-UHFFFAOYSA-N 286.762 3.342 30 1 CGEF CCCCCCCCCC[n+]1cc(CO)n(CCC)n1 1772642742 IVBWANYDMKJVRP-UHFFFAOYSA-N 282.452 3.214 30 1 CGEF Cc1cccc(Oc2sc(C#N)c(N)c2C#N)c1 13557000 ZHYNTWZUTQXWKH-UHFFFAOYSA-N 255.302 3.174 30 1 CGEF O=C1/C(=C/c2coc3ccccc3c2=O)Oc2ccccc21 103299797 JNMJWOLSTJKUFE-SXGWCWSVSA-N 290.274 3.409 30 1 CGEF COc1cccc(C[C@]2(C)SC(O)=C(C)C2=O)c1 100895764 FJAANEPCOPISCG-AWEZNQCLSA-N 264.346 3.102 30 1 CGEF O=C(CCc1ccc(CCCc2ccccc2)cc1)NO 59644794 XLIDHFSNELSTHM-UHFFFAOYSA-N 283.371 3.300 30 1 CGEF COc1cc(C#CC=CCOc2ccc(O)cc2)ccc1O 2356663365 CFTKDOICDIITEC-UHFFFAOYSA-N 296.322 3.093 30 1 CGEF CCN[C]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 2356841617 TXCFMZYTECBSFX-UHFFFAOYSA-N 269.368 3.245 30 1 CGEF CC1(C)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21 40934107 IGUKOSPEPNPPPI-UHFFFAOYSA-N 290.322 3.023 30 1 CGEF C#CCC1(c2nc3cncc([N+](=O)[O-])c3[nH]2)CCCCC1 586878794 LJERWVVSPFWXIK-UHFFFAOYSA-N 284.319 3.091 30 1 CGEF COc1ccc(-c2nc3cccc(C#N)c3[nH]2)c(Cl)n1 587084332 YTOXCMCVJXFNRQ-UHFFFAOYSA-N 284.706 3.159 30 1 CGEF C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(F)cc1 103179542 PEAKUEVPSJCIHH-GXFFZTMASA-N 262.328 3.189 30 1 CGEF C=C1C(=O)O[C@H]2CC(C)=CCCC(COC(C)=O)=CC[C@H]12 2356454630 RGWSUHWHAXTWLZ-CVEARBPZSA-N 290.359 3.094 30 1 CGEF CC(=O)OCC(C)=C1CC(=O)[C@H](C)CCC=C(C)CC1=O 2356682773 SZJPLTJWMPCIGD-GFCCVEGCSA-N 292.375 3.161 30 1 CGEF Cc1cccc(CN2C(=O)/C(=N\O)c3cc(C)ccc32)c1 43023687 AWQOWPRLCUMEQA-VLGSPTGOSA-N 280.327 3.029 30 1 CGEF COc1cc(O)ccc1/C=C\C(=O)[C@@H]1C=CC(O)=CC1 238784269 MKAWKHWIDKHEBG-YOOZJCNJSA-N 272.300 3.001 30 1 CGEF CCCCCC/C=C\c1ccc2c(O)nc(O)nc2n1 587560830 HGHXGUDWLYVKQE-FPLPWBNLSA-N 273.336 3.420 30 1 CGEF CC#CC#CC#C/C=C/C=C/CCOC(=O)C=C(C)C 14771596 DYPVWFDANWIKOF-AQASXUMVSA-N 266.340 3.028 30 1 CGEF CC1(C)OC(c2ccccc2)(c2ccccc2)/C(=N\O)C1=O 169343472 GKKSXBLDWKBCGD-CYVLTUHYSA-N 295.338 3.138 30 1 CGEF C[C@H](CCc1ccccc1)NC(=O)[C@H](C#N)C(C)(C)C 29345554 QPLWPYRSFCLKPQ-HIFRSBDPSA-N 272.392 3.310 30 1 CGEF CC(=O)O[C@@H](C)C=C[C@@H]1C(C)=CC(=O)CC1(C)C 2356537027 HTJRTNBBUDUZOP-SMDDNHRTSA-N 250.338 3.056 30 1 CGEF COc1cccc(C2=CC(=O)c3ccccc3C2)c1N 78938836 ICEFFDDYACYZLT-UHFFFAOYSA-N 265.312 3.100 30 1 CGEF in-vitro CCCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 36338448 HFMLVRVBQDKHCL-ZGSOTFDTSA-N 267.369 3.088 30 1 CGEF CCCCN(CC#N)Cc1coc(-c2ccc(OC)cc2)n1 72182117 HQOJAIIXSDRPAR-UHFFFAOYSA-N 299.374 3.476 30 1 CGEF C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@H](OC)[C@H]12 238786908 XGPNOBAMLGTLFZ-QRJUGERDSA-N 252.398 3.401 30 1 CGEF Cc1ccc(C#N)c(C#Cc2ccc(CCC(=O)O)cc2)c1 95597190 HFVAAKVWHZRPIK-UHFFFAOYSA-N 289.334 3.284 30 1 CGEF CC[C@H](S)[C@H](C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587454041 VZRSJFMWIOAQEB-XDCBSYBYSA-N 292.400 3.156 30 1 CGEF COc1cc(OC)c2nc(-c3ccc(F)cc3C#N)[nH]c2c1 587158579 OPMWDQLYCMIHNW-UHFFFAOYSA-N 297.289 3.258 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c[nH]c2nc(C)cc-2n1 587913298 NXRGDABDPLAMCV-UHFFFAOYSA-N 297.745 3.280 30 1 CGEF O=C1Nc2ccccc2/C1=N/N=C/c1cccc(Cl)c1 368752 ACCUTTOYAVZLQR-RQZCQDPDSA-N 283.718 3.115 30 1 CGEF COc1ccc(/C=C/C(=O)c2cccc(O)c2O)cc1 1772601393 SCDJQEHSFVVETI-JXMROGBWSA-N 270.284 3.003 30 1 CGEF Fc1cccc(F)c1C#Cc1ccc(N2CCOCC2)cc1 1857766532 ICHOOKDNMOFTSG-UHFFFAOYSA-N 299.320 3.201 30 1 CGEF C=C1c2[nH]c3ccccc3c2CN2CC[C@@]1(O)/C(=C\C)C2 211242616 CZPOMTZZRUNXGE-LTMQVTOISA-N 280.371 3.078 30 1 CGEF O=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1 84728698 SZUIRPWFHMMLIA-UTLPMFLDSA-N 294.379 3.260 30 1 CGEF Cc1oc2ccc3c(C)cc(=O)n(CC#N)c3c2c1C 40849062 LFBOOHAVBAYHPK-UHFFFAOYSA-N 266.300 3.197 30 1 CGEF C=CCc1cc(O)c(O)cc1C/C=C/c1ccc(O)c(O)c1 238774481 PGHBBIGTSOOJFR-HWKANZROSA-N 298.338 3.493 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C#N)cc1C)O2 587386734 LXCAEZWRLKNRRJ-QGZVFWFLSA-N 292.338 3.464 30 1 CGEF N#C[C@@H]1CCC[C@@H]1C(=O)CNC12CC3CC(CC(C3)C1)C2 28114361 HIHMRUZRHWVMEP-OJYUVLBFSA-N 286.419 3.054 30 1 CGEF COc1c(C)c(O)cc(O)c1C(=O)C=Cc1ccccc1 2356486388 PVTAUQXAGOXGNJ-UHFFFAOYSA-N 284.311 3.311 30 1 CGEF CC(=O)C=C[C@@H]1[C@](C)(O)[C@H](O)C[C@@H]2C(C)(C)CCC[C@]12C 2356527294 BQUAFPABUCARCY-GRLWTPEZSA-N 294.435 3.096 30 1 CGEF CN(CC[C@@H](O)c1ccccc1)Cc1ccccc1C#N 299851426 GEYRSETUIVCSAL-GOSISDBHSA-N 280.371 3.114 30 1 CGEF C#CCC1(c2nc3cc(OC)ncc3[nH]2)CCCCC1 586880032 WXUSRKJPDTVBHO-UHFFFAOYSA-N 269.348 3.192 30 1 CGEF CNc1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587913041 GCXYMMFOGORXLL-UHFFFAOYSA-N 272.735 3.185 30 1 CGEF O=[N+]([O-])c1ccc(N/N=C2\C=CCCC2)c([N+](=O)[O-])c1 6003128 ZMXJLBYYNDEELC-UKTHLTGXSA-N 276.252 3.011 30 1 CGEF COC(=O)C=C(C)CC[C@H](C=CC(C)=O)C(C)C 2356455026 DQMYXKCBVPFZPS-CQSZACIVSA-N 252.354 3.303 30 1 CGEF CC(C)(C)[C@H](C#N)C(=O)NCCc1csc(Cl)c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c1cc2[nH]c(C=NOCc3ccccc3)nc2cc1C 587191349 YTEJUXISVMYUCK-UHFFFAOYSA-N 295.342 3.431 30 1 CGEF C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C)o1 13143186 VXKGSYGUZGTEJK-MHWRWJLKSA-N 284.275 3.204 30 3 CGEF N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccccc1 13680777 BFAFBMJYAAHSML-DZGCQCFKSA-N 288.416 3.225 30 1 CGEF C=C(CO)c1c(O)c(Cl)c(C)c2c1CC(C)(C)C2=O 2356325486 XYKMIRBEBYTVQN-UHFFFAOYSA-N 280.751 3.125 30 1 CGEF C=C[C@@H]1C=C2C(=O)C(O)=C3[C@@H](CCCC3(C)C)[C@@]2(O)CC1 2356328450 VDNOVWWJPIZQBV-IUUKEHGRSA-N 288.387 3.461 30 1 CGEF COc1cc(O)ccc1C=CC(=O)c1ccccc1 2356490526 LZXOBQXLOPBWFS-UHFFFAOYSA-N 254.285 3.297 30 1 CGEF C=C[C@]1(C)CC(=O)[C@H]([C@@H](C)C(=O)OC)C[C@H]1C(=C)C 2356442651 LIUOTEGBNWAUKT-LMOYCYGVSA-N 264.365 3.159 30 1 CGEF OCCCCC#Cc1ccccc1C#Cc1cccc(O)c1 28648764 FDZNCNDVRVGGAQ-UHFFFAOYSA-N 290.362 3.306 30 1 CGEF Cc1cc(C#Cc2cn(-c3ccc(C#N)cc3)c(C)n2)ccn1 34150893 OILWBSOAXIAPNC-UHFFFAOYSA-N 298.349 3.156 30 1 CGEF C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)[C@@H](OC(C)=O)C[C@@H]12 299805928 DPXBPEOSQDXEQD-JYJNAYRXSA-N 290.359 3.092 30 1 CGEF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C1(C#N)CC1 587870187 BJJLGWZHAZKNPD-UHFFFAOYSA-N 299.305 3.032 30 1 CGEF CC#CCCC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445560 LGIBFMIDVGMVAX-KBPBESRZSA-N 270.328 3.005 30 1 CGEF N#Cc1c(-c2cccnc2)[nH]c2cc([N+](=O)[O-])ccc12 587649041 OFQAPXGGHMTEMQ-UHFFFAOYSA-N 264.244 3.010 30 1 CGEF Cc1cc2c(cc1F)[C@@]1(CCc3cc(C#N)ccc31)NCC2 962149499 WOGPRWYSXCQCGL-IBGZPJMESA-N 292.357 3.341 30 1 CGEF CC(C)=CC[C@H](C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 59586310 SZEKGZQATZSUSA-JTQLQIEISA-N 286.327 3.396 30 1 CGEF biogenic,in-vitro O=C1C(=O)c2ccccc2C(O)=C1c1ccccc1F 101760648 YZJONONENOKUIB-UHFFFAOYSA-N 268.243 3.017 30 3 CGEF C=C1CC2=C(CCCN2CCCC=C2C=C(C)C(=O)O2)C1=O 2356663078 SIAHQINCBBSLKV-UHFFFAOYSA-N 299.370 3.033 30 1 CGEF CN1[C@H]2CC[C@@H]1CC(=NOCc1ccc(Cl)cc1)C2 49089439 VXLAZNLWNDDNHO-GASCZTMLSA-N 278.783 3.469 30 1 CGEF C[C@H]1C[C@@](O)(C#Cc2ccc3ccccc3c2)[C@@H](C)CN1C 169295606 NBAJUKAFIJTFNK-FTRWYGJKSA-N 293.410 3.283 30 1 CGEF C=C[C@]1(C)CC[C@@H]([C@H](C)C(=O)C=C(O)C(=C)C)O1 2356383845 AYJCMTOVQWMEDB-BYCMXARLSA-N 250.338 3.333 30 1 CGEF CCCCCCC/C(O)=C1\C(=O)N[C@H](CC(C)C)C1=O 101790233 SFIGMWMSBHEQOY-VEOJIXDASA-N 281.396 3.273 30 1 CGEF Cc1nc(C#Cc2ccc(-c3ccccn3)nc2)cs1 28355667 AUQNTNHCDSPWDV-UHFFFAOYSA-N 277.352 3.308 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@H]3CO[C@@]32C1 2356613216 DHHWANTTZXTHDK-DHMWGJHJSA-N 250.338 3.003 30 1 CGEF C=C1CCCC(C)(C)[C@@H]1C[C@H](O)C(C)=CC(=O)O 2356848066 PCFIOAAUTRUKGX-OLZOCXBDSA-N 252.354 3.151 30 1 CGEF Cc1ccc(C#Cc2cnc(C(C)(C)C)nc2)cc1 40425060 FSXSHKBIFGAUFM-UHFFFAOYSA-N 250.345 3.482 30 1 CGEF Cc1ccnc2c1N[C@@H](C#N)c1cccnc1N2C1CC1 40429965 JNAKMWVBLKSPDZ-ZDUSSCGKSA-N 277.331 3.076 30 1 CGEF C=CCN1C[C@@H](C)[C@]2(CC)C[C@H]1Cc1ccc(O)cc12 299847010 PJCPRAAXFBSIIN-SIIHOXLZSA-N 271.404 3.493 30 1 CGEF COc1cc2nc(C#Cc3ccccc3)[nH]c2cc1F 587953925 XEUCGNMIFJAJBM-UHFFFAOYSA-N 266.275 3.110 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2c1CNC2 587911638 YHPZJNOZHOHLKF-UHFFFAOYSA-N 283.758 3.352 30 1 CGEF C#Cc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(F)c1 587381619 KJTCQTAVPADJGC-KRWDZBQOSA-N 295.313 3.404 30 1 CGEF CC#Cc1nc2cc(Br)c(C)c(C)c2[nH]1 587952868 DOYJJDNREUZVAU-UHFFFAOYSA-N 263.138 3.314 30 1 CGEF CO/C(=N\C1CCCC1)[C@H](O)c1c[nH]c2ccccc12 13147402 RACJGTVHLBUZGH-ZMMDAZFZSA-N 272.348 3.189 30 3 CGEF C/C=C\C#CC#C/C=C/C=C/CCCCC(=O)OC 15274043 JIMWCIOPOCCJKS-YYLUJUFHSA-N 256.345 3.415 30 1 CGEF CCOC(=O)c1sc(/N=C/c2cccs2)nc1C 19974258 CTIAEASIRUGWBY-NTUHNPAUSA-N 280.374 3.440 30 1 CGEF CC1(C)C[C@@H]2[C@H](C(=O)O)CC[C@@H]3O[C@]3(C)CC[C@H]21 2356435483 DMOOLKYASOPWDE-XRHZXQNYSA-N 252.354 3.081 30 1 CGEF C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)nc1 103180946 ZUFRECCMZPLPLV-GXSJLCMTSA-N 279.771 3.098 30 1 CGEF O=C1C[C@@H](c2ccccc2)[C@@H](O)C(O)=C1c1ccccc1 2356723145 ZKEIFLJWMTYTKY-WMLDXEAASA-N 280.323 3.073 30 1 CGEF CCCCCCC=CC=CC[C@H](O)[C@H](C)NC(C)=O 2356730378 BVQKCVQOUIZCRQ-HOCLYGCPSA-N 267.413 3.345 30 1 CGEF O=C1CCCc2nc(C#Cc3ccccc3)sc21 72315042 SZGKTGVROKLYCT-UHFFFAOYSA-N 253.326 3.062 30 1 CGEF CCCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 36338447 HFMLVRVBQDKHCL-AWPPVZKDSA-N 267.369 3.088 30 1 CGEF C[Si](C)(C)C[C@](C#N)(Cn1cncn1)c1ccccc1 195985182 FIAGJDREMBNXKZ-HNNXBMFYSA-N 284.439 3.078 30 1 CGEF CCc1ccc(/C=C/C(=O)c2ccc(N)cc2O)cc1 96914964 VRPWGPDXIZXSOW-JXMROGBWSA-N 267.328 3.433 30 1 CGEF CCn1ncc(C(=O)c2coc3cc(C#N)ccc23)c1C 587278500 HVKVXATVHUGXCV-UHFFFAOYSA-N 279.299 3.060 30 1 CGEF N#Cc1ccccc1SCc1nc2cnccc2[nH]1 586965119 QBUUWBQYMOXALD-UHFFFAOYSA-N 266.329 3.122 30 1 CGEF C(#Cc1cccc(Cc2c[nH]cn2)c1)c1ccccc1 14979054 VIPAIZRIFZFESY-UHFFFAOYSA-N 258.324 3.400 30 1 CGEF in-vivo CN(C)c1ncnc2ccc(-c3cccc(C#N)c3)cc12 4266084 ZMKOOFNMUGPOSN-UHFFFAOYSA-N 274.327 3.234 30 1 CGEF C=CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C 27554330 CJSCRZQGMXCHFS-KKXDTOCCSA-N 271.404 3.493 30 1 CGEF N#CCNC(=O)[C@@H]1CCCC[C@H]1SCc1ccccc1 28569255 IBCJXAMENBGMMP-HUUCEWRRSA-N 288.416 3.118 30 1 CGEF CCOC(=O)c1csc(N/N=C2/CCC[C@@H](C)C2)n1 42922565 WYSNSGVZLXRUES-ZLPNXAQZSA-N 281.381 3.298 30 1 CGEF O=C(Cc1ccc(OCCC2CCCCC2)cc1)NO 95602662 FWNJTUVHYUSEDP-UHFFFAOYSA-N 277.364 3.084 30 1 CGEF C=CCOc1ccc(F)c(Cl)c1[C@H]1C[C@H]1CN 653700489 KIJHMGMGAZFWTB-IUCAKERBSA-N 255.720 3.106 30 1 CGEF C[C@@H]1CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]1C(=O)O 653757799 CUQOUWZOLPPJMK-TYBJPSJXSA-N 274.360 3.215 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccccc1C#N)O2 587385245 BCFXTGRFSWTXQK-SFHVURJKSA-N 292.338 3.330 30 1 CGEF CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1C1CCCCC1 142797624 AIMLHVFFATZTOP-INIZCTEOSA-N 299.370 3.383 30 1 CGEF O=C(NO)c1ccc(Nc2cccc3cccnc23)cc1 1772601719 UTJCREGXMADUII-UHFFFAOYSA-N 279.299 3.097 30 1 CGEF C=C[C@H]1O[C@H](CCCOC(=O)C(C)(C)C)O[C@@H]1CC 5922619 BZIPUBNPIGTPFF-UPJWGTAASA-N 270.369 3.062 30 1 CGEF C=CCc1cc2c(c(OC)c1)OCN(Cc1ccco1)C2 1857638343 SCOQRRKBNUBADV-UHFFFAOYSA-N 285.343 3.369 30 1 CGEF O[C@@H]1CCc2ccc(/N=C/N3CCc4ccccc4C3)cc21 6716249 NRDCOYNEQGSTGB-CVNFFVDQSA-N 292.382 3.384 30 1 CGEF CC(=O)OCC(C)=C1C[C@H]2O[C@@]2(C)CCC=C(C)CC1=O 2356510417 YCUSOVRDYULQDW-SJORKVTESA-N 292.375 3.113 30 1 CGEF C=C1CC[C@H](C(C)C)C[C@@H]2[C@H](C)[C@H](OC)[C@H](O)[C@@H]12 2356565146 QKMAREIGOYKHRC-KLOLGFOXSA-N 252.398 3.257 30 1 CGEF C=C(C)c1ccc([C@@H]2C[C@H]3CC[C@@H](N3)[C@@H]2C(=O)OC)cc1 138399055 FIISMIHWBCMEDD-YYIAUSFCSA-N 285.387 3.117 30 1 CGEF C/C(N)=N\c1nc2ccc(OC(F)(F)F)cc2s1 49072709 RBNYIUXLAYASSY-UHFFFAOYSA-N 275.255 3.204 30 1 CGEF CC#CC#CC#CC/C=C\CCCOC(=O)CC(C)C 238772805 ZXKOQKOCHNVENH-QXMHVHEDSA-N 270.372 3.332 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2ccccn12 587912845 ZIVHFMRNHZQQIS-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C)nc1C 587903075 JLEGJDMSMMXSQN-UHFFFAOYSA-N 272.735 3.155 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(CCN)s1 587921166 WIPFDGYYZHYHNZ-UHFFFAOYSA-N 291.803 3.311 30 1 CGEF C=C(C)CC[C@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963031871 OWQAAAVLMBQFSP-UGSOOPFHSA-N 284.403 3.311 30 1 CGEF C[C@@]1(C(=O)O)CC[C@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 34299975 DDZURXJVPLPTGI-IPALMDDQSA-N 274.360 3.359 30 1 CGEF C=C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)/C=C(\O)C(=C)C)O1 231159132 AYJCMTOVQWMEDB-WHVFMQMESA-N 250.338 3.333 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C#N)c(F)c1)O2 587385914 QXOHLRFEAYZDMU-MRXNPFEDSA-N 296.301 3.295 30 1 CGEF COC(=O)[C@@H](CC[C@H]1C=CCC1)/N=C\c1ccccc1 6040564 MRFMREBRFTXQMX-JMFFAQHDSA-N 271.360 3.394 30 1 CGEF C=C[C@H](O)C=CC#C[C@H](O)C=CCCCCCCC 2356682402 LCHMNLCUPRABCV-DLBZAZTESA-N 262.393 3.371 30 1 CGEF CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C(=O)O)[C@@H]2C=O 139723683 ULLATVVHDDELPG-SLEUVZQESA-N 250.338 3.049 30 1 CGEF Cc1ccc(-c2nc3c(C)cccn3c2/C=N/O)cc1 96922582 ZAFVCBHXXAFMRB-LICLKQGHSA-N 265.316 3.426 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncc(O)cc1C 587910576 IMSKEQDUESUJRC-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF CCc1ccccc1NC(=O)c1nc2c(C#N)cccc2[nH]1 587240951 LZALYRZHXJNAMT-UHFFFAOYSA-N 290.326 3.249 30 1 CGEF Cc1ccccc1Nc1nc(C#N)nc(NC2CCCC2)n1 13831516 IYFXCJJBKXZXQK-UHFFFAOYSA-N 294.362 3.150 30 1 CGEF C/N=C1\N[C@H](c2ccccc2)N(c2ccccc2)S1 6228526 NLGYLTIIYUZXHL-AWEZNQCLSA-N 269.373 3.429 30 1 CGEF C=C(C)c1cc(O)c2c(c1C)[C@H](C)C[C@@H](OC(C)=O)C2=O 2356554565 RHVCJEFKAVVDCB-YMTOWFKASA-N 288.343 3.355 30 1 CGEF C=C(C)[C@H](C)C[C@@H](O)C(C)=CCCC1=CC(=O)OC1 2356577766 PRBBTMOZJSVGSU-UKRRQHHQSA-N 264.365 3.159 30 1 CGEF CC(Nc1ccccc1O)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356735298 MVIFPORDNBDLFA-BONVTDFDSA-N 257.333 3.323 30 1 CGEF C=C1c2[nH]c3ccccc3c2CCN2CC[C@@]1(O)/C(=C\C)C2 140718106 KSJURXGTMGUWGP-ISTPBYILSA-N 294.398 3.120 30 1 CGEF C=C[C@@H](O)/C=C/C#C[C@@H](O)/C=C\CCCCCCC 238772290 LCHMNLCUPRABCV-KYEZINLZSA-N 262.393 3.371 30 1 CGEF COc1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1 587158465 MSTPQRUXSVTTJM-UHFFFAOYSA-N 267.263 3.249 30 1 CGEF CCCCCC(=O)/C=C/C=C/C#CC#CCCCO 13835254 CNWDQIWOBGMLNM-KDFHGORWSA-N 258.361 3.028 30 1 CGEF C=C1C(=O)[C@]2(C(=O)Nc3ccc(OC)cc3)CC[C@H]1C2(C)C 28372566 XQJWUBKTQREGCW-KDOFPFPSSA-N 299.370 3.195 30 1 CGEF COC1=C(C)C(=O)C(O)=C([C@@H](C)CCC=C(C)C)C1=O 2356799337 UITYYEDLUNASRT-JTQLQIEISA-N 278.348 3.253 30 1 CGEF C=C(C)[C@H](C)N(O)c1ccc(Br)c(C)n1 73196856 NDPFJTOAVFHUPK-VIFPVBQESA-N 271.158 3.313 30 1 CGEF COc1cc(OC)c2c(c1)O[C@H](c1ccccc1)C/C2=N\O 49048669 TUPKMIYSAXVNMO-RAOBZKRQSA-N 299.326 3.406 30 1 CGEF Cc1[nH]nc2c1[C@H](C1CC1)C1=C(CC(C)(C)CC1=O)N2 95873089 OPQIMLNUKQRYDF-ZDUSSCGKSA-N 271.364 3.280 30 1 CGEF N#Cc1cccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c12 586909260 XHNRUYHSNNGOSS-SNVBAGLBSA-N 291.310 3.015 30 1 CGEF CCCCNC(=S)N/N=C/C1=CC[C@@H]2C[C@H]1C2(C)C 8690676 RBONDYNPJMCCMG-HSFOFRNISA-N 279.453 3.229 30 1 CGEF Cc1cccc(Oc2cccc(NC[C@@H](N)CS)c2)c1 28765195 IPNCPDIIAMKEPG-CYBMUJFWSA-N 288.416 3.456 30 1 CGEF C=C(C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl 39220253 TVKLLXNEHBAUQE-UHFFFAOYSA-N 289.114 3.216 30 1 CGEF Cc1ccc(/C=C/C(=N/NC(N)=S)c2ccccc2)cc1 72116668 SHPUVHYBHKPKPR-GANMIEKESA-N 295.411 3.246 30 1 CGEF CC(C)(C)c1ccc(NC(=O)Nc2cnc(C#N)cn2)cc1 89469207 RXMZVJWXAFSOGV-UHFFFAOYSA-N 295.346 3.290 30 1 CGEF CCCN(C)c1ccc(C#Cc2csc(C)n2)cn1 137243774 QOGACFLKJNIQAH-UHFFFAOYSA-N 271.389 3.093 30 1 CGEF CC1=CC[C@H]([C@@]2(C)OC(C)(C)C(O)=CC2=O)CC1 13434861 NRWKFRODGGXAPD-XHDPSFHLSA-N 250.338 3.311 30 1 CGEF CC(C)(C)N/C(=N\c1nccs1)Nc1ccncc1 13232469 BLBUJPGRSAVNTJ-UHFFFAOYSA-N 275.381 3.026 30 1 CGEF CCCCCCCC1=C(C)C(=O)N2CC/C(=N\O)[C@H]2O1 103293359 SWUOMOKIAMYJDN-XYGUXCPDSA-N 280.368 3.040 30 1 CGEF CCOc1ccc(/C=N/Nc2cnc3ccccc3n2)cc1 103258012 VIUNKISSABNHQC-YBFXNURJSA-N 292.342 3.475 30 1 CGEF COc1c(O)ccc(C(=O)C=Cc2ccccc2)c1O 2356494780 RMVZCGQXCSTLFG-UHFFFAOYSA-N 270.284 3.003 30 1 CGEF O=C1C(=O)c2c([nH]c3ccccc23)/C1=C/c1ccc(O)cc1 197431819 FOJRFMGTQBVGNJ-LCYFTJDESA-N 289.290 3.180 30 1 CGEF C=CC(=O)C#CC#CC(=O)/C=C/CCCCCCC 85831682 WFXDNWZWONCJFS-GXDHUFHOSA-N 256.345 3.234 30 1 CGEF endogenous,in-man N#Cc1ncc(-c2nc3ccc4ncccc4c3[nH]2)s1 587022761 XEWGFBXFRBBVCM-UHFFFAOYSA-N 277.312 3.106 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CN)c1 587914881 FRNGJOMBIUYJLW-UHFFFAOYSA-N 289.737 3.346 30 1 CGEF COC(=O)C=C(C)CC[C@@H]1O[C@@]1(C)CC[C@@H]1OC1(C)C 2356449064 ZKZPJBPCLACUKB-XEZPLFJOSA-N 282.380 3.001 30 1 CGEF CC(C)(Sc1nc2ccc(C#N)cc2s1)C(=O)O 45285479 VDKCNYFWIGYMOJ-UHFFFAOYSA-N 278.358 3.123 30 1 CGEF C=C(C)[C@@H]1Cc2c(cc(O)c3c(=O)c4ccccc4[nH]c23)O1 40423657 DMJPAFRXITYAAP-AWEZNQCLSA-N 293.322 3.267 30 1 CGEF C/C=C\C#CC#CCC/C=C/C=C/C(=O)N1CCCCC1 238771805 DUJMIYMERWWLTA-VBBKINFCSA-N 281.399 3.474 30 1 CGEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(O)c1 587901058 USBBWHWAJAREIM-UHFFFAOYSA-N 288.730 3.463 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(CO)s1 587920631 KKXWWMYLBWIJFT-UHFFFAOYSA-N 278.760 3.302 30 1 CGEF Cc1cc(O)cc2c3c(ccc12)C(=O)C1=C(OC[C@H]1C)C3=O 14822147 FLGBNPDGENDJJR-SECBINFHSA-N 294.306 3.153 30 1 CGEF COc1ccc(C(=O)C/C=N/c2cc(C)ccn2)cc1 169693937 NTLCODYJXMHWHY-VCHYOVAHSA-N 268.316 3.374 30 1 CGEF C[C@H]1CC(=O)C=C2CC[C@@H]([C@@H](C)C(=O)O)C[C@@]21C 86036232 JWULPNCJZFZMRW-MYQWFSQQSA-N 250.338 3.049 30 1 CGEF N#Cc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144929394 OWXWZHUPQUNOQL-CQSZACIVSA-N 275.229 3.337 30 1 CGEF C=C(C)/C=C\c1c(OC)c2ccccc2n(C)c1=O 263637154 KUJRJLUCKWRGPV-KTKRTIGZSA-N 255.317 3.136 30 1 CGEF CC(C)CCn1ccc(OCc2ccccc2)c(C#N)c1=O 299821032 FKKXVXRFCSBXMZ-UHFFFAOYSA-N 296.370 3.345 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)c(O)c(N)c1 587903982 XTDNSUMBSJHSAO-UHFFFAOYSA-N 287.746 3.345 30 1 CGEF Cc1c(-c2nc3c(C#N)cccc3[nH]2)oc2c1[C@H](O)CCC2 586905444 OYEHIUHDUFZXFV-GFCCVEGCSA-N 293.326 3.373 30 1 CGEF C=C1C(=O)Oc2c(OC)cccc2[C@H]1[C@@H]1CCCCC1=O 1772580349 AVHLPDFAWFFZGK-IAQYHMDHSA-N 286.327 3.013 30 1 CGEF N#Cc1c(N)[nH]c(=O)c(-c2ccccc2)c1-c1ccccc1 5127078 HKOXORYLEBYYAT-UHFFFAOYSA-N 287.322 3.163 30 1 CGEF Cc1cccc(C)c1NC(=O)/N=C1\CC[C@H](C)N1C 169315086 ZMRXHCWGDDGDRQ-UJUPCEQOSA-N 259.353 3.348 30 1 CGEF COc1ccc2c(c1)C(=O)C(=Cc1cnccc1OC)CC2 1857603000 OHLYJSJWEAITDT-UHFFFAOYSA-N 295.338 3.311 30 1 CGEF C#CCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 100871106 QLVSIRINICYAHG-KYNGSXCRSA-N 283.415 3.330 30 1 CGEF C/C(=N/CCSc1c[nH]c2ccccc12)N(C)C 26400045 SNPWKUXMQOLECO-PTNGSMBKSA-N 261.394 3.240 30 1 CGEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@H](C(C)C)[C@H](O)[C@@H]12 2356606617 WSJSOWIYCBJVAH-ALYAQQCSSA-N 280.408 3.318 30 1 CGEF CCCCCCC[C@H](O)C=CC#CC#C[C@@H](O)CC 2356610715 VPAZVTJVMAHSHH-IRXDYDNUSA-N 262.393 3.042 30 1 CGEF CCCCCCCCCC=C[C@H](O)[C@@H](C)NCC(=O)O 2356805649 VIVWMBUZKPSSSA-CABCVRRESA-N 285.428 3.107 30 1 CGEF CC1(C)C[C@@H](c2ccc(C#N)cc2F)c2cn[nH]c21 95584407 DKPBULSMFZCDET-NSHDSACASA-N 255.296 3.234 30 1 CGEF CC(=O)O[C@@H]1C[C@]2(C)C[C@H]([C@]13CO3)[C@]1(C)CCC[C@]21C 231212587 RPIPUNFNXUXZEF-RHJCGQNESA-N 278.392 3.314 30 1 CGEF N#Cc1ccc(-c2nc3c(F)cnc(Cl)c3[nH]2)cc1F 587143047 KNXOQFDCBBYMLG-UHFFFAOYSA-N 290.660 3.428 30 1 CGEF CCCCCCC[C@@](O)(C(N)=O)c1cccc(Cl)c1 14208567 YAKWOONSXDDYMF-HNNXBMFYSA-N 283.799 3.373 30 1 CGEF CC(C)O[C@H]1OC(O)=C(Cl)/C1=N/c1ccccc1O 104029884 ACWMIHBPRALBLA-WZMONFQBSA-N 283.711 3.212 30 1 CGEF C=Cc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2C1=O 100374859 WMKQFHRSNAQTIO-NXVVXOECSA-N 288.306 3.301 30 1 CGEF C=CCN1Cc2cccc3c2[C@@H](C[C@@H]1C)C(=S)N3 26958704 VTUNUHGIEDPNGY-CMPLNLGQSA-N 258.390 3.303 30 1 CGEF CN(C)C[C@@H]1C[C@H]1c1ccc2ccc(C#N)cc2c1 28960517 OUMLAORSIFDYJV-IRXDYDNUSA-N 250.345 3.377 30 1 CGEF C[C@H]1Oc2ccc(C#N)cc2N(Cc2ccc(F)cc2)C1=O 61895496 MBUWNUCZLXZCQA-LLVKDONJSA-N 296.301 3.011 30 3 CGEF C/C(=C\C=C1C=CC(=O)C=C1)NNc1ccccc1 38187600 CSYYJJJIWOZLKP-NTUHNPAUSA-N 252.317 3.128 30 3 CGEF CCC[C@@]12CCC(=O)C(C)=C1c1ccc3n[nH]nc3c1C2 34018492 XUYAZLAZJDULPW-KRWDZBQOSA-N 281.359 3.437 30 1 CGEF CCC(=O)[C@@](C#N)(c1ccc(OC)c(OC)c1)C(C)C 36387586 CMJSLUUTRNHYTB-MRXNPFEDSA-N 275.348 3.100 30 3 CGEF CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)O[C@@H](C)CC 84758753 IWDYOWMTIOHHEA-RJBQRTBHSA-N 264.365 3.446 30 1 CGEF C=CCCC#CC#CCCCCCCC[C@H](O)CN 653907624 PDWFZWZDEDUMPX-KRWDZBQOSA-N 261.409 3.010 30 1 CGEF C#CCOc1cccnc1C#Cc1cc(Cl)ccc1OC 587912966 CZAFGNNWLYWFJO-UHFFFAOYSA-N 297.741 3.155 30 1 CGEF C=C1C(=O)C[C@H]2[C@H]3[C@@H]1[C@@]2(COC(C)=O)CCCC3(C)C 154374122 KTMFYMFFCCKGCP-PWXKEOIMSA-N 276.376 3.137 30 1 CGEF C=CCSC1=N/C(=C\c2ccccc2)C(=O)N1CC=C 1655103 IOZMNZPEMHHXBG-OWBHPGMISA-N 284.384 3.331 30 1 CGEF CC(=O)OC1=C(C)C(=O)C=C([C@@H](C)CCC=C(C)C)C1=O 59227950 LEFQLCXKCLPZNO-NSHDSACASA-N 290.359 3.284 30 1 CGEF C#CCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1 25975753 SZHOZGFSNCNPKT-UHFFFAOYSA-N 281.311 3.449 30 1 CGEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C1)C(C)=CC(=O)C[C@H]2C 2356702764 SSNRBHZIHVCWJI-KFNAQCHYSA-N 262.349 3.057 30 1 CGEF C=C1CCC(=O)/C(COC(C)=O)=C/C[C@H]2[C@H]1CC2(C)C 238749883 SASAQHVEABIIIW-MXSUSHOISA-N 276.376 3.447 30 1 CGEF Cc1cc(Cl)ccc1C#Cc1nc2cc(N)c(N)cc2[nH]1 587066385 BCCVLNHKYFVDBL-UHFFFAOYSA-N 296.761 3.089 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccn2ccnc2c1 587912267 DNURTOSRWOETKP-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF CN(Cc1ccccc1)C(=NC#N)N(C)Cc1ccccc1 5840104 WQZAFTNLLPOSPU-UHFFFAOYSA-N 292.386 3.087 30 1 CGEF COc1ccc(OC/C=C\C#Cc2ccc(O)cc2)cc1 14502781 MYCBDFJVVJREPO-RQOWECAXSA-N 280.323 3.388 30 1 CGEF endogenous,in-man C=C[C@H](O)C#C[C@H](C=CCCCCCCC)OC(C)=O 2356428226 CFBMGEHDSYLIQQ-IRXDYDNUSA-N 278.392 3.385 30 1 CGEF N#CCC[C@@H](Cc1ccnc(NC(N)=O)c1)c1ccccc1 141292565 KMEQAMZJNSEXBM-HNNXBMFYSA-N 294.358 3.202 30 1 CGEF C=C(C)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)[C@@H]1OC(C)=O 238736322 BXCVGFDVZMQCBA-XYZKALLWSA-N 276.376 3.446 30 1 CGEF CCCCCCCc1cc2c(O)nc(O)nc2nc1C 587561375 OSQWNTBASFQUAQ-UHFFFAOYSA-N 275.352 3.257 30 1 CGEF COc1ncc(C#Cc2cc(Cl)ccc2OC)s1 587920966 QTNZDUKPLLHZED-UHFFFAOYSA-N 279.748 3.214 30 1 CGEF Cc1cc(N/N=C\c2ccc([N+](=O)[O-])o2)nc2ccccc12 13133484 NNWFDORZRKRZBL-SXGWCWSVSA-N 296.286 3.490 30 1 CGEF C=C1CCCC(C)=C[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2C1 2356287989 TYPZYVUMYQAIMD-ARFHVFGLSA-N 290.359 3.092 30 1 CGEF C=C(C)CN1Cc2cccc3[nH]c(=S)n(c23)C[C@@H]1C 26260710 NQNUYBZRXOZDAN-NSHDSACASA-N 273.405 3.479 30 1 CGEF CN(C)C[C@H]1C[C@H]1c1cccc2cc(C#N)ccc12 28960326 UOTMBQUAJZORIE-RHSMWYFYSA-N 250.345 3.377 30 1 CGEF CN1CCC[C@@H]1CCc1c[nH]c2ccc(C#N)cc12 45368190 RNUULABSDAUYCP-CQSZACIVSA-N 253.349 3.066 30 1 CGEF CC1(C)C[C@@H]2[C@H](/C1=N/O)[C@@]1(C)CCC[C@@]2(C)[C@H]1O 254216560 JZXXWJSJLIKBEU-LRTVHNABSA-N 251.370 3.050 30 1 CGEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@@H](OC(C)=O)[C@@H]12 263637666 ORJVLIMAQARNOU-BZUAXINKSA-N 290.359 3.092 30 1 CGEF COc1ccc(Cl)cc1C#Cc1sccc1CO 587919069 RIDFLHDFHGBNHL-UHFFFAOYSA-N 278.760 3.302 30 1 CGEF CC1=Cc2ccc3c(c2C(=O)C1=O)CCC(C)(C)C3 1857647477 LRBZTJGAGPLYED-UHFFFAOYSA-N 254.329 3.370 30 1 CGEF CC(=O)OC/C(C)=C1\CC(=O)[C@@H](C)CC/C=C(\C)CC1=O 165767837 SZJPLTJWMPCIGD-OVWLEEIKSA-N 292.375 3.161 30 1 CGEF CC(C)CCNC(=O)c1ccc(C#Cc2ccccc2)nc1 43060557 KZDMXBBHQXWFSQ-UHFFFAOYSA-N 292.382 3.257 30 1 CGEF N#Cc1cccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c12 587015817 BVUUEDYNSMTRFQ-GFCCVEGCSA-N 296.355 3.410 30 1 CGEF CC(C)(C)[C@H](N)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587257692 JUFWQKWOOPTUHD-LLVKDONJSA-N 296.296 3.499 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(C(C)(C)C)O2 587387765 WMMAARQPJZERLC-INIZCTEOSA-N 272.348 3.241 30 1 CGEF CCCc1cnc(C(=O)/C=C/c2ccc(O)cc2)cn1 6381658 TWWXJHDCUAAWEL-RMKNXTFCSA-N 268.316 3.031 30 1 CGEF CC(C)[C@@](C#N)(CCCN1CCN(C)CC1)c1ccccc1 22927204 ZTFCPWNWKASHFW-IBGZPJMESA-N 299.462 3.132 30 1 CGEF O=C(/C=C/c1ccc2[nH]ccc2c1)c1ccc(O)cc1O 1911585274 YWQNKYUAOJOHNA-QHHAFSJGSA-N 279.295 3.475 30 1 CGEF COc1cc2c3c(c1)O[C@@](C)(CC(C)(C)S)[C@@H](C2)C3=O 587454446 ZDKTXPGVUFRYBK-ZBEGNZNMSA-N 292.400 3.300 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc3ccccc3cc2[nH]1 587258045 VWAYGDFMWRJQER-MRXNPFEDSA-N 251.333 3.466 30 1 CGEF O=C1C=CC(=O)c2c1ccc1c2c(O)nc2cc(F)ccc21 1772622270 QACAWHYVAUXFTN-UHFFFAOYSA-N 293.253 3.168 30 1 CGEF N#C[C@H](c1ccncc1)[C@H](SCCO)c1ccccc1 1772577480 CVVQNCBIUAAXEN-HZPDHXFCSA-N 284.384 3.156 30 1 CGEF CC[C@H](C)CNc1nc(C#N)nc2c1ncn2C1CCCC1 14977745 ZTSOFSLXLDHJPG-NSHDSACASA-N 298.394 3.271 30 1 CGEF C[C@@H](NCCc1cccs1)c1cc(C#N)ccc1O 26668055 QWDLNUVIGBIEMU-LLVKDONJSA-N 272.373 3.219 30 1 CGEF O=C1[C@H](c2ccccc2)Oc2ccc(Cl)cc2N1O 103221082 VWYGVGARJLUUQD-ZDUSSCGKSA-N 275.691 3.196 30 1 CGEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1COC(C)=O 2356439212 IPVLWMYVEOQNBP-KLZNWCGWSA-N 280.408 3.319 30 1 CGEF C#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl 115765053 DSFFTCPBSOCHLK-UHFFFAOYSA-N 274.755 3.128 30 1 CGEF CC=CC#CC#CCCC=CC=CC(=O)N1CCCC1 2356654464 XKCLCATWJFCVNH-UHFFFAOYSA-N 267.372 3.084 30 1 CGEF C=CC(C)(C)c1cc(O)c(/C=C\C(C)(C)O)cc1O 71316813 LXQUYFOONKATDQ-FPLPWBNLSA-N 262.349 3.346 30 1 CGEF C=C1[C@H]2C[C@H]3CC[C@@H]2[C@@H](OC(=O)c2ccccc2C(=O)O)[C@@H]13 195419654 FVXIKFDJSKTCEW-UVABKVKNSA-N 298.338 3.142 30 1 CGEF Cn1cc(-c2nc3ccc(C#N)cc3[nH]2)c(C(F)(F)F)c1 587115599 QYGGPUVSSSTVBM-UHFFFAOYSA-N 290.248 3.459 30 1 CGEF CCOc1cc(-c2cccc(F)c2)nn1C[C@H](C)C#N 587871296 FFLILBSNJOSAIN-LLVKDONJSA-N 273.311 3.248 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C(C)=O)s1 587920469 FUEHLWSEVXNVOS-UHFFFAOYSA-N 291.759 3.408 30 1 CGEF C#CCCCCCCCCC/C=C1\C(=O)O[C@H](C)[C@H]1O 15146336 ZOHSBTYPSYCTIC-SUKJIKOTSA-N 278.392 3.363 30 1 CGEF C#Cc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587405962 OPFJUNDOOZWENE-QGZVFWFLSA-N 277.323 3.265 30 1 CGEF C#CCOc1ccc(-c2cc(O)c3c(=O)cccc-3o2)cc1 169729730 DWWIWAVEXRMTDJ-UHFFFAOYSA-N 292.290 3.129 30 1 CGEF COc1cccc2c1CC/C(=C\c1ccncc1)C2=O 13824048 GTPKCMXGFOLKOP-ACCUITESSA-N 265.312 3.303 30 1 CGEF C[C@]1(c2ccccc2)OC(/C=C/c2ccccn2)=CC1=O 3925238 WHHHTVCAAVPOOB-DOJUMQAQSA-N 277.323 3.493 30 1 CGEF Cc1ccc(/C=N\C2=CC(=O)C(=O)c3ccccc32)cc1 103181017 YKZZIAVEDZATMK-ODLFYWEKSA-N 275.307 3.220 30 1 CGEF C#CC[n+]1c(C#Cc2ccccc2)sc2ccccc21 26751416 VRDMOONEFKZUFW-UHFFFAOYSA-N 274.368 3.222 30 1 CGEF COc1cc2oc(=O)ccc2cc1C[C@@H]1O[C@@]1(C)C(C)C 2356733445 VYLOOFXKQLORIU-RDJZCZTQSA-N 288.343 3.158 30 1 CGEF C=C/C=[N+](\C)[C@@H]1CCc2c(OC(=O)N(C)CC)cccc21 38425444 OETCNLZUDQXQBD-IYSPOMMRSA-N 287.383 3.024 30 1 CGEF in-vitro C=C(C)[C@H]1CC(=O)c2cc(Cl)ccc2N1C(=O)OC 40865835 HCSVIHXRJPAKNE-GFCCVEGCSA-N 279.723 3.444 30 1 CGEF Cc1nc(C#Cc2cnc(-c3ccccc3F)nc2)cs1 137291121 ICOVVDZIGFKNGN-UHFFFAOYSA-N 295.342 3.447 30 1 CGEF C=C[C@H]1CC(=O)c2cc(Cl)ccc2N1C(=O)OC 40380009 OKZHICDNMKTGKC-VIFPVBQESA-N 265.696 3.054 30 1 CGEF Cc1ccc(OCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 587565331 BGSLVSUKJYRZQF-UHFFFAOYSA-N 288.310 3.194 30 1 CGEF Nc1ccc2ncc(C#Cc3c(F)cccc3F)cc2c1 1857653138 AGUDUSRDMCKOJE-UHFFFAOYSA-N 280.277 3.495 30 1 CGEF C=C(C)[C@@H]1C(=C)[C@H](OC(=O)C(C)=CC)C=C[C@@H]1OC(C)=O 2356419413 RKKBWVQDKFNHOQ-OWCLPIDISA-N 290.359 3.114 30 1 CGEF CCCCC(=O)C=C(C)C=CCCC(=O)N1CCCC1=O 2356408034 SHWIXYZQCHEFEH-UHFFFAOYSA-N 291.391 3.177 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@H](OC(C)=O)[C@H]12 2356585214 HQYCGRFKNPIXFB-HMDCTGQHSA-N 280.408 3.318 30 1 CGEF C=C(C)[C@@H](CO)CC=C(C)CCC[C@@H](C)C(=O)O 2356627375 GRLWJUVQYWFKEO-ZIAGYGMSSA-N 254.370 3.398 30 1 CGEF COc1nc(C)nc(/N=C(\C)c2ccc3ccccc3c2)n1 96932888 MRINWEYGVAKTSH-WOJGMQOQSA-N 292.342 3.483 30 1 CGEF C=C(C)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(C)=C2[C@@H]1OC(C)=O 238760648 VVQBDBJUDRAIIN-IHQJAULKSA-N 276.376 3.446 30 1 CGEF C=C[C@](C)(O)CC(=O)/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O 238778247 IPTYHUPNHDORPF-FIRJTHROSA-N 294.391 3.117 30 1 CGEF C=CCC(C)(C)c1nc2cc(OC)c(OC)cc2[nH]1 587954534 YZJDDOCMXYARGP-UHFFFAOYSA-N 260.337 3.434 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCNC2 587907382 LCDJIFQTJNICDN-UHFFFAOYSA-N 297.785 3.394 30 1 CGEF C[C@]12CCCC(=O)[C@H]1CC/C(=C/c1ccco1)C2=O 105245981 GOUKRNDHUMHFTR-SJNHIQHISA-N 258.317 3.401 30 3 CGEF COc1ccc(C(=O)C/C=N/c2cccc(C)n2)cc1OC 137639220 BPXYBUJLNVOKFN-VCHYOVAHSA-N 298.342 3.383 30 1 CGEF C=C(C)OCC(=O)[C@@H](C)/N=[N+]([O-])/C=C\CCCC 238747496 HMJGOKGSWAFSEC-DDSVASOISA-N 254.330 3.161 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(C)ncnc1C 587903207 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C=C1CC[C@H](O)[C@]2(C)CC[C@H](C(C)C)C[C@]12OC(C)=O 2356791061 GIZKKCZWNXSGTP-QAETUUGQSA-N 280.408 3.462 30 1 CGEF CCN(CC)CCN=C(C)C1=C(O)C[C@@H]2[C@H]1C2(C)C 2356874690 YYDMVSQWFLSTSH-IUODEOHRSA-N 264.413 3.277 30 1 CGEF C=C(CCC(=O)O)[C@@H]1CC(C)(C)[C@H]1CC[C@H](C)O 85912084 RFRFRFCFKSGCHT-AVGNSLFASA-N 254.370 3.231 30 1 CGEF N#Cc1c(-c2ccncc2)[nH]c2cccc([N+](=O)[O-])c12 587648873 NHJRBRQCSBPOEJ-UHFFFAOYSA-N 264.244 3.010 30 1 CGEF CO[C@H]1O[C@H](C)Cc2ccc3c(c21)OC(=C(C)C)C3=O 14681773 LJIFRPHOUJGTPG-ABKXIKBNSA-N 274.316 3.162 30 1 CGEF C=C[C@@H]1CC=C(CC)[C@H](C(=O)OC)[C@@H]2CC(=O)C=CC[C@H]12 2356789326 DDGDRGAZVLMZTL-YYQUZTFQSA-N 288.387 3.469 30 1 CGEF C#Cc1ccc(-c2c(C=O)c3ccccc3oc2=O)cc1 73294647 LXKKGJCJRQEXHO-UHFFFAOYSA-N 274.275 3.254 30 1 CGEF C=CCN1[C@@H](C)C[C@@]2(C)C[C@H]1Cc1ccc(O)cc12 195064986 IXUZILCGFSCJRF-QEORTHHSSA-N 257.377 3.245 30 1 CGEF CCCCCCCOCCc1sc[n+](C)c1C 653697847 UQHJYGXFXHOPSB-UHFFFAOYSA-N 256.435 3.411 30 1 CGEF COc1ccc(Cl)cc1C#CCc1ccc2nonc2c1 587897949 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Cc1cc(N)c2c(c1)C(=O)C[C@]([C@H](C)C#N)(C(C)(C)C)O2 587387306 QMWOLAANMXTMIB-DIFFPNOSSA-N 286.375 3.487 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N)cc1C#N 587900200 KNUZTFXQLTXTEC-UHFFFAOYSA-N 282.730 3.202 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3c(C)nccc3[nH]2)cc1 587964857 DGZLUWKAZDPIPO-BQYQJAHWSA-N 277.327 3.471 30 1 CGEF C=C1[C@@H]2CC[C@@H](C2)[C@@]12NCCc1cc(C)c(F)cc12 962150466 ZJVGJGPVUDSKHO-IFIJOSMWSA-N 257.352 3.461 30 1 CGEF N#Cc1c(N2CCCC2)ncn(-c2ccccc2)c1=S 1645584 KYKBZEUSGDMZBA-UHFFFAOYSA-N 282.372 3.074 30 1 CGEF COC(=O)C=C1C(=O)C[C@@H]2C=C(C)CC[C@@H]2C1(C)C 2356799892 PKGIYLHNDMDARM-RYUDHWBXSA-N 262.349 3.057 30 1 CGEF C=CC[C@]1(O)C=CC[C@H]2[C@@H]3[C@H]4[C@@H]3[C@@H](OC(C)(C)C)[C@H]2[C@@H]41 299813121 VYCVHKJEURGJOS-SCNLPITJSA-N 274.404 3.175 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587257500 CLONMJGAMATQSI-GFCCVEGCSA-N 287.260 3.471 30 1 CGEF CC(=O)OC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13CC(=O)C(C)=C3C2 2356416848 HOZGRWKWFBNNJN-GEVFPVNKSA-N 276.376 3.281 30 1 CGEF 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30 3 CGEF C=C1CCC=C(OC)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)COC(C)=O 2356636426 IBRCXFYYSQDOPL-CKEIUWERSA-N 292.375 3.031 30 1 CGEF S=c1[nH]c(-c2ccccc2)cn1/N=C\c1cccnc1 33413973 CBNVOALXDDPCQD-YVLHZVERSA-N 280.356 3.490 30 1 CGEF N#C[C@@H](Cc1ccc(O)c(F)c1)c1ccc(O)cc1 40876760 IEDQGJLNQLQYSA-GFCCVEGCSA-N 257.264 3.087 30 1 CGEF CC(=O)O[C@@H]1c2c(C)coc2C[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C 238747921 ZBRWDPDQQXUCAT-UVEMTJMWSA-N 290.359 3.322 30 1 CGEF C=CCCCCC/C=C/[C@@H](C#CC#CC(=O)C=C)OC(C)=O 238731343 OPNUFVCHEBRKQW-LSSBLYJVSA-N 298.382 3.373 30 1 CGEF O=C(C1=COCCO1)c1coc2ccc(Cl)cc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c1nc2ccc(C#N)cc2s1 653714236 DPPHMHBVALZKPB-UHFFFAOYSA-N 274.349 3.088 30 1 CGEF CC(=O)/C=C/c1ccc2c(c1)OCc1ccccc1C2=O 169318609 ILIJJTLWZWJGES-VOTSOKGWSA-N 278.307 3.412 30 1 CGEF C=CCc1cc(NC(C)=O)ccc1OCCCNC(C)C 1537844 LPFRIUKYXUNQKZ-UHFFFAOYSA-N 290.407 3.140 30 1 CGEF C=C1C(=O)[C@@]2(C(=O)Nc3ccc(OC)cc3)CC[C@@H]1C2(C)C 28372559 XQJWUBKTQREGCW-KBXCAEBGSA-N 299.370 3.195 30 1 CGEF O=C(O/N=C/c1ccc(F)cc1)c1ccc(F)cc1 35924178 XDVKVRDFVQDKFC-RQZCQDPDSA-N 261.227 3.156 30 1 CGEF N#Cc1ccc(COc2ccc3occc(=O)c3c2)cc1 73197246 BGUZJXHODSCNAJ-UHFFFAOYSA-N 277.279 3.244 30 1 CGEF C=C1CCC[C@]2(C)C[C@@H](OC(C)=O)[C@@H](C(=C)C(=O)O)C[C@H]12 238743733 IXUSCHCZPPDBLM-KCYZZUKISA-N 292.375 3.332 30 1 CGEF N#Cc1cc(Cl)cc(-c2cc(-c3cccnn3)ncn2)c1 473087605 FZPHDXXFWLWILN-UHFFFAOYSA-N 293.717 3.126 30 1 CGEF CCn1cc(C#Cc2cc(Cl)ccc2OC)c(C)n1 587909681 YJPMXLCPTODBMK-UHFFFAOYSA-N 274.751 3.273 30 1 CGEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC#N)N1 587731206 HVNAZUQDLZSBDH-OQPBUACISA-N 297.171 3.251 30 1 CGEF N#Cc1ccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2c1 586878454 DQLONPREZBYQHK-VURMDHGXSA-N 289.294 3.303 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nccc(C)c1O 587913277 MUCCPPHDYSBGIW-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF C=CCC(C)(C)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587954378 RKDNBMHLPLQQNJ-UHFFFAOYSA-N 262.284 3.254 30 1 CGEF C#CC#CC/C=C\CCC/C=C\C(=O)NCC(C)C 207236662 AUFSPNOHXVRCBY-ZQQYBVFVSA-N 257.377 3.068 30 1 CGEF C=CCCCCCCCC#CC#C[C@H](O)CC(C)=O 14454579 XQKSZNVOIGULIK-KRWDZBQOSA-N 260.377 3.250 30 1 CGEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC(=O)O 14765010 PWMWTNKJRHUMOB-OJDYBEQGSA-N 280.364 3.325 30 1 CGEF C=CC[C@@H](C)[C@@]12CCN[C@@H](Cc3ccc(O)cc31)[C@@H]2C 17249639 FFZIDAYPZLTCSZ-XLQHLMKVSA-N 271.404 3.396 30 1 CGEF C=C[C@]1(C)C[C@H](O)[C@@](OC(C)=O)(C(C)C)C[C@H]1C(=C)C 2356515359 MAEYHNLIMUMZET-NXOAAHMSSA-N 280.408 3.484 30 1 CGEF N#Cc1c(O)nsc1Nc1nc2ccc(F)cc2s1 28707491 OTHBJYMPBXHMIK-UHFFFAOYSA-N 292.320 3.213 30 1 CGEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCC)[C@H]3C[C@H]12 82052932 MWYSMPGTXWIZLI-ORDFZIBCSA-N 291.435 3.300 30 1 CGEF COc1cccc2c1C(=O)C(CC=C(C)C)=C(O)C2=O 84725641 HKCWAPPSYOXCFT-UHFFFAOYSA-N 272.300 3.243 30 1 CGEF CC(C)(CC(=O)O)Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587955155 GMUWBMFVWZQGFO-UHFFFAOYSA-N 291.738 3.131 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(O)c1O 587900513 QUHUBVWTEZIKOR-UHFFFAOYSA-N 274.703 3.160 30 1 CGEF C=CCc1cccc2nc(-c3cnc(C#N)s3)[nH]c12 587022430 QQRIAGBYLBJKAA-UHFFFAOYSA-N 266.329 3.287 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(C(C)=O)n1 587910837 VFXDXBKEULUFLA-UHFFFAOYSA-N 285.730 3.346 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1occc1C)O2 587387723 VWOQLUPSUFZFGX-KRWDZBQOSA-N 296.326 3.253 30 1 CGEF COCC(C)(C)/N=C/N1Cc2cc3ccccc3nc2C1 1629144 JYKILSRSBGVXKE-LDADJPATSA-N 283.375 3.004 30 1 CGEF CC1=C(O)C[C@H](Cc2ccc(Br)cc2)C1=O 101995810 BSSWDBBNKHUWDS-JTQLQIEISA-N 281.149 3.413 30 1 CGEF COc1ccc(C=C2COc3cc(OC)ccc3C2=O)cc1 2356495904 JSIHERQFDBWWJU-UHFFFAOYSA-N 296.322 3.363 30 1 CGEF C=C(C)[C@@H]1CC[C@]2(CO)[C@H](OC(C)=O)CCC(=C)[C@H]2C1 2356599694 JBGVFWYCWFYYEQ-QBPKDAKJSA-N 278.392 3.239 30 1 CGEF CCCCCCCCCCCC[C@@H]1C[C@H](O)[C@H](N)CN1 2356846402 ONRHHOHTCBDFNZ-ZACQAIPSSA-N 284.488 3.348 30 1 CGEF CCCCCCCC/C=C/C#CC#CC(=O)CCO 85857823 PESCWEPVCFEBQS-MDZDMXLPSA-N 260.377 3.252 30 1 CGEF CC[C@@H](C)/N=C(\O)[C@@]1(C)CCC(=O)N1Cc1cccs1 427072 CSKKIHDFNKEHQE-IAQYHMDHSA-N 294.420 3.384 30 1 CGEF CO[C@@H]1CCCCCCCCC[C@@H](C)NC(=O)/C=C\C1=O 169294241 WTZGXYGZXSUMKU-MMDYRICWSA-N 295.423 3.156 30 1 CGEF C=CCN[C@@H]1CCc2cccc(OC)c2[C@@H]1CC=C 2010259 AHJAFUBWGNVAPG-HUUCEWRRSA-N 257.377 3.445 30 1 CGEF C=C(C)[C@H](O)/C=C/c1ccc(Br)cc1 7992247 IHXQBABOHAYYBG-FZKGZDJFSA-N 253.139 3.399 30 1 CGEF CO/N=C1/CCCCCCCCCCC(=O)NCC1 103209274 MYFMEYROOPWPNE-VKAVYKQESA-N 268.401 3.410 30 1 CGEF C=CC[C@]1(O)C(=O)N(c2ccccc2)c2ccccc21 34584814 XJZAFJHNNSTHRN-QGZVFWFLSA-N 265.312 3.129 30 3 CGEF CC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@@]23C=CC(=O)[C@@]13C 34762804 LKQSYAJIJPIKFF-NSZXUFFLSA-N 276.376 3.136 30 1 CGEF Fc1ccccc1/C=N/N=c1\cc[nH]c2ccccc12 45195059 NNQDPQFGGBVGRR-YBFXNURJSA-N 265.291 3.242 30 1 CGEF COc1cccc(C)c1-c1nc2ccc(C#N)cc2[nH]1 587786759 MLEZYHKNHVQNOH-UHFFFAOYSA-N 263.300 3.419 30 1 CGEF COC(=O)c1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1 587143127 LAZQDTDEYBXVBF-UHFFFAOYSA-N 295.273 3.027 30 1 CGEF C=CCc1cc(C(C)=O)c(O)cc1OCCCC#N 13650544 AXDUGIDMCPUJBG-UHFFFAOYSA-N 259.305 3.006 30 1 CGEF CC1=C(O)C(=O)[C@H]2C(=O)[C@H]1[C@@H](C)[C@@H]2c1ccc(Cl)cc1 102950092 FBEICSBDGJGKIP-SZOBPAOMSA-N 290.746 3.290 30 1 CGEF C=C1C(=O)O[C@@H]2CC=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@H]12 2356760968 WBXCBWCVTWFGDG-OWCLPIDISA-N 290.359 3.092 30 1 CGEF C/C(=N\OC(=O)c1ccccc1)c1nc2ccccc2[nH]1 1911584329 GZNPXQMYBRCBNV-YBFXNURJSA-N 279.299 3.144 30 1 CGEF C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1C=C[C@@H]2O 137400096 CHPFINFKXBVHBE-DYKIIFRCSA-N 284.399 3.431 30 1 CGEF C=C(C)[C@@H]1C[C@H]2[C@H](CC[C@]2(C)O)[C@@]2(O)CC=C[C@@H]1C2 85549909 SERDRNCTCNRDOZ-LGNVQCELSA-N 262.393 3.057 30 1 CGEF biogenic,in-vitro C=C[C@@]1(Cc2ccccc2F)NCCc2ccc(O)cc21 963329377 NLNCBHXARFPWJC-SFHVURJKSA-N 283.346 3.301 30 1 CGEF Cc1ccc(SCC(=O)C2=C(O)CCCC2=O)cc1 5504048 ODLGDYKUTWJMIO-UHFFFAOYSA-N 276.357 3.221 30 1 CGEF C=C[C@]1(C)Cc2occ(C)c2C[C@H]1C(=C)C(=O)OC 14559714 CBYBNMGGKHNBFX-XJKSGUPXSA-N 260.333 3.224 30 1 CGEF Cc1cc(Cl)cc([S@](=O)c2cccc(N)c2C#N)c1 5930681 WSCFYUPTXVJCQG-LJQANCHMSA-N 290.775 3.269 30 1 CGEF Cn1cccc1-c1cc(-c2ccccc2)nc(N)c1C#N 33468186 MRICSKKXUHABEX-UHFFFAOYSA-N 274.327 3.208 30 1 CGEF COc1ccc2[nH]cc([C@H](C#N)c3cccnc3)c2c1 217054511 IOOVYRLDNLNNAT-CQSZACIVSA-N 263.300 3.227 30 1 CGEF C=C(C(=O)/C=C/C(C)C)[C@H]1CC[C@](C)(NC=O)CC1 238754532 IWNFPKBLKVGUNW-RUBVAMGCSA-N 263.381 3.019 30 1 CGEF C/C=C(\C)C(=O)[C@@H]1C[C@H]2C[C@@H](C(=O)/C(C)=C/C)[C@@H](C1)N2C 238774298 LIXXIPLEGUWUFM-VOUWJWBGSA-N 289.419 3.156 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(F)c1C#N 587917474 KMBXDVFBVHEAIL-UHFFFAOYSA-N 286.693 3.154 30 1 CGEF O=C1C=C[C@@]2(C1)NCCc1cccc(-c3ccccc3)c12 962670317 QJFNZXNBOPSYRG-IBGZPJMESA-N 275.351 3.224 30 1 CGEF CCOC(=O)C[C@H]1CCC(=O)/C1=C\c1ccccc1 1857650062 XCLAVMDEUPMUDB-JFBXQDQPSA-N 258.317 3.002 30 1 CGEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](C=O)C2=O 169718905 RLKNCDNFEYCRIG-ISGVQESYSA-N 298.382 3.242 30 1 CGEF COc1ccc(-c2cs/c(=N\N=C(C)C)[nH]2)c(OC)c1 96923751 BQYKHJSEQSRESR-UHFFFAOYSA-N 291.376 3.057 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncc(N)cc1Cl 587910859 WDSDAZLTYBHILH-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2c(C#N)cccc2[nH]1 587158946 UANBPHUHMBNCKX-UHFFFAOYSA-N 262.247 3.112 30 1 CGEF CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1ccccc1 103989498 BFFQJILKEUIQAQ-WBRBSAKNSA-N 277.331 3.328 30 3 CGEF C=C1C(=O)[C@]2(C(=O)Nc3ccc(OC)cc3)CC[C@@H]1C2(C)C 101017747 XQJWUBKTQREGCW-KSSFIOAISA-N 299.370 3.195 30 1 CGEF CN(C)Cc1cc(F)ccc1Oc1ccc(C#N)cc1N 28898606 RFKOISXFALCBEY-UHFFFAOYSA-N 285.322 3.133 30 1 CGEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@@H](OC(C)=O)C[C@H]12 2356738214 DPXBPEOSQDXEQD-OWCLPIDISA-N 290.359 3.092 30 1 CGEF C[C@H]1C[C@@](O)(C#Cc2ccc3ccccc3c2)[C@H](C)CN1C 64539095 NBAJUKAFIJTFNK-GUXCAODWSA-N 293.410 3.283 30 1 CGEF CC1(C)[C@@H]2C[C@H]3C(=CCC(C#N)(C#N)C3(C#N)C#N)[C@@H]1C2 504132475 XUDZQZTUNWXWFY-UBHSHLNASA-N 276.343 3.066 30 1 CGEF biogenic Cc1cccc(C#CCOc2ccccc2Cl)n1 40568242 RTTKTBRUPLMMFE-UHFFFAOYSA-N 257.720 3.474 30 1 CGEF C=CCn1c(C)cs/c1=N/N=C/C=C/c1ccco1 221679818 RUTDCPKKUDNAQN-PIGACANQSA-N 273.361 3.237 30 1 CGEF N#CCc1c(-c2cccnc2)[nH]c2cccc([N+](=O)[O-])c12 587648700 KAVGSRIZPQTBSZ-UHFFFAOYSA-N 278.271 3.204 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(=N)[nH]c1Cl 587902863 CKRSMNJBCJZKFK-UHFFFAOYSA-N 293.153 3.209 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N)cc1OC 587899989 IQXCBENSQDBUSQ-UHFFFAOYSA-N 287.746 3.339 30 1 CGEF CCCCCCCc1ccnc(N2CCNCC2)c1 43504305 IFPQMJFFWZAHSN-UHFFFAOYSA-N 261.413 3.004 30 1 CGEF C#C[C@H](O)[C@]12CCC[C@@H]1[C@H]1CCC3=CC(=O)CC[C@@H]3[C@@H]1CC2 58609546 IZGXVVBRWLAGSV-OROIIQQLSA-N 298.426 3.493 30 1 CGEF CCSC[C@](C)(O)c1cc2cc(C#N)ccc2[nH]1 28820649 SLPBOEHYHNOUIS-AWEZNQCLSA-N 260.362 3.000 30 1 CGEF COCOC1=C(CCC(C)C)C(=O)c2ccccc2C1=O 35246721 TUJPKLQWFIKNIR-UHFFFAOYSA-N 288.343 3.376 30 1 CGEF C=CC[C@]1(O)C=CC[C@H]2[C@@H]3[C@H](OC(C)(C)C)[C@@H]4[C@H]2[C@H]4[C@H]31 195430440 VYCVHKJEURGJOS-GFNZPECISA-N 274.404 3.175 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nn(C)c2ncccc12 587913620 ZBLHRIISKMYHIY-UHFFFAOYSA-N 297.745 3.030 30 1 CGEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(C#N)cc2[nH]1 587191009 MDKMOEHZZUUEOB-NSHDSACASA-N 288.310 3.446 30 1 CGEF COc1cc(C)c(C#Cc2cc(Cl)ccc2OC)cn1 587908382 SFFGVYKAAMICDL-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncc2[nH]cc(N)cc1-2 587913140 XPTMZQLXGWIKBI-UHFFFAOYSA-N 297.745 3.159 30 1 CGEF N#Cc1cccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c12 587244974 UBFXLASMANMTQH-KTKRTIGZSA-N 288.310 3.086 30 1 CGEF O=C1C2=C(C(=O)c3c1cnc1ccccc31)[C@H]1CC[C@H]2C1 1857555683 HZDADMPLQVANEV-UWVGGRQHSA-N 275.307 3.340 30 1 CGEF C=CCCCCCCCCC=CC[C@@H](O)C[C@H](O)CO 2356627815 XGZOTDFONIAWEC-SJORKVTESA-N 284.440 3.344 30 1 CGEF C=C(C)[C@@H](O)/C=C\c1ccc(Br)cc1 73129099 IHXQBABOHAYYBG-JECSTDCCSA-N 253.139 3.399 30 1 CGEF O=C(O)CCc1ccc(C#Cc2ccc(Cl)nc2)cc1 72117077 YGQNAZNEBOVTPW-UHFFFAOYSA-N 285.730 3.152 30 1 CGEF Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1 95545625 KQXADGBCQLGYOI-OQLLNIDSSA-N 254.245 3.391 30 1 CGEF CC[C@H]1OCCC[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586914933 ZTBHPLUBOWTRHE-LDYMZIIASA-N 290.754 3.156 30 1 CGEF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587964207 ZZFPOARTZNKZDC-WCBMZHEXSA-N 287.750 3.246 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(O)c2c[nH]nc2c1 587907655 QXDLJMGKAHPQSC-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF COc1cc(OC)c2[nH]c(-c3ccc(C#N)c(F)c3)nc2c1 587143245 NVZSIGOXXAZTKH-UHFFFAOYSA-N 297.289 3.258 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(C)nsc1N 587921071 QUJVOHCIUPNCJI-UHFFFAOYSA-N 278.764 3.096 30 1 CGEF CN(C)CCCN=C(c1ccccc1)c1ccccc1 27084680 IUIJYJKVSKZMGO-UHFFFAOYSA-N 266.388 3.476 30 1 CGEF CNCC[C@@]1(C)[C@H]2CC[C@H](C)[C@@]13CC(=O)C(C)=C3C2 2356565295 VHQHXQZNFNQVAX-WGGXSYPISA-N 261.409 3.328 30 1 CGEF C[C@H]1C[C@](O)(C#Cc2ccc3ccccc3c2)[C@H](C)CN1C 64539093 NBAJUKAFIJTFNK-GQIGUUNPSA-N 293.410 3.283 30 1 CGEF C#C[C@@H](O)[C@]1(C)CC[C@@H]2c3ccc(O)cc3CC[C@@H]2C1 40685216 PGUHDYUGHBUNJJ-BVPBIZIASA-N 270.372 3.223 30 1 CGEF O=C1C=CC2(C=C1)OC[C@H](c1ccc(-c3ccoc3)cc1)O2 96916745 JHYTZIZJQZDCDJ-QGZVFWFLSA-N 294.306 3.426 30 1 CGEF Cc1cc(Cl)n2c(nc3ccc(C(=O)O)cc32)c1C#N 98085332 IDKUGGFJHFFLCX-UHFFFAOYSA-N 285.690 3.019 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c[nH]c2nccc-2c1N 587909962 FEIWXWDXWOJBHF-UHFFFAOYSA-N 297.745 3.159 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C(=O)O)o1 587912579 SHXWAXNKKHPSDG-UHFFFAOYSA-N 290.702 3.348 30 1 CGEF CCC(C)(C)C(=O)N(O)Cc1ccc(F)c(F)c1 1772626183 BVSNZWPRMVHHAR-UHFFFAOYSA-N 257.280 3.119 30 1 CGEF C[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O 169326357 IKQXBMCENXWZTL-UHFFFAOYSA-N 252.337 3.126 30 1 CGEF COC(=O)[C@]1(C)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27727969 JFPRTDXRHXOBRN-HZZDSMARSA-N 288.387 3.447 30 1 CGEF CCC[C@@H](C)COC1=CC(=O)C(=O)c2ccccc21 27657777 CERLRFKUEHYHOV-LLVKDONJSA-N 258.317 3.246 30 1 CGEF CCCCCCCC[C@@H]1NC(=N)N2CCCC2=C1C(=O)O 2356788864 CPJOJHGGFKEUME-LBPRGKRZSA-N 293.411 3.078 30 1 CGEF CC(=O)c1c2c(n3ccc(C)cc13)C(=O)C(C)=C(C)C2=O 73219001 HZFNZLRALOYUIT-UHFFFAOYSA-N 281.311 3.166 30 1 CGEF C=C(C)[C@@H]1CC(=O)c2cc(Br)ccc2O1 40861690 HPXZOQYAICCWHG-LBPRGKRZSA-N 267.122 3.359 30 1 CGEF CCCCCCCCCn1cc(CCCC(=O)O)nn1 96907392 ROKQODYDVSRAER-UHFFFAOYSA-N 281.400 3.436 30 1 CGEF N#Cc1ccc(OC2=C[S@](=O)c3ccccc32)cc1 253678197 OZABEUBTXOMCSK-IBGZPJMESA-N 267.309 3.057 30 1 CGEF CCn1cc(C#Cc2cc(Cl)ccc2OC)cc1C#N 587906951 AIKBBGSQHSXMCO-UHFFFAOYSA-N 284.746 3.441 30 1 CGEF C=C(C)C(=O)OCCOC1=C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 100051338 BSORNSOZDOIQPU-SYQHCUMBSA-N 262.349 3.072 30 1 CGEF Cc1cccc2nc(N/N=C\c3ccncc3)sc12 1857648185 PTDLFHVAQKGLAC-SXGWCWSVSA-N 268.345 3.446 30 1 CGEF COc1cc(/N=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1 1772632550 NTFTWACNCJWKBJ-MHWRWJLKSA-N 286.287 3.363 30 1 CGEF C=C(C(=O)OC)[C@@H](c1ccccc1)[C@H](O)c1ccccc1 209104637 JGOQJSOPXHXQPO-DLBZAZTESA-N 282.339 3.233 30 1 CGEF COc1ccc(/C=N/Nc2cnc3ccccc3n2)cc1 103257999 NXUYVUFTNZUGSH-VCHYOVAHSA-N 278.315 3.084 30 1 CGEF COc1cc(C#N)cc(-c2cnc3cccnc3c2)c1 28826036 KPRNNBVYUUWBLA-UHFFFAOYSA-N 261.284 3.177 30 1 CGEF in-vivo C[n+]1c2cc(N)ccc2cc2ccc(N=[N+]=[N-])cc21 27900323 DTFSXPHENMUXOL-UHFFFAOYSA-O 250.285 3.342 30 1 CGEF CN1CCC[C@H]1CC(=O)C=CC=Cc1ccccc1 2356692261 PEYDJQPYPIFSAO-INIZCTEOSA-N 255.361 3.309 30 1 CGEF Cc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2O)cc1C 73198167 BARBGMDBFNEIAR-GQCTYLIASA-N 284.311 3.316 30 1 CGEF N#Cc1cccc2nc(COc3ccc(F)cc3)[nH]c12 587169521 YGVZGBDXVDNXAS-UHFFFAOYSA-N 267.263 3.153 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=N)N)cc1 587905300 PIKZPSGGLGYJCN-UHFFFAOYSA-N 284.746 3.032 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2cnc(C)cn12 587912766 YDOGOQQHFPPOFI-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF CN(C)/N=C/c1ccc(Sc2ccccc2[N+](=O)[O-])o1 3204874 VTXLGLYUSHZADG-NTEUORMPSA-N 291.332 3.235 30 3 CGEF COC(=O)[C@@H](CC[C@@H]1C=CCC1)/N=C\c1ccccc1 6040566 MRFMREBRFTXQMX-AZNRJFAESA-N 271.360 3.394 30 1 CGEF COc1cccc(/C=C2\CC[C@@](C)(CN(C)C)C2=O)c1 17198805 RWDMCDIXZFJIEM-SHRNQRGKSA-N 273.376 3.009 30 1 CGEF N#Cc1c(-c2ccccc2)cn(C(=O)c2ccccc2)c1N 1858313 VUINUZBIBFZPHN-UHFFFAOYSA-N 287.322 3.297 30 1 CGEF CCCCCCCCCC(O)=C1C(=O)N[C@@H](C)C1=O 2356339392 KHTHQNHXMCUIBE-NSHDSACASA-N 267.369 3.027 30 1 CGEF CC(C)[C@](C#N)(CCCN1CCN(C)CC1)c1ccccc1 22927200 ZTFCPWNWKASHFW-LJQANCHMSA-N 299.462 3.132 30 1 CGEF CCCCCCCCCCCC[C@@H]1C[C@@H](O)[C@H](N)CN1 2356846399 ONRHHOHTCBDFNZ-BRWVUGGUSA-N 284.488 3.348 30 1 CGEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(CN=O)cc3)nc12 587190763 QMCYNONUVQSUBG-UHFFFAOYSA-N 297.705 3.416 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(O)ccc1N 587901599 KEQUUMRSRMEEIX-UHFFFAOYSA-N 273.719 3.036 30 1 CGEF C[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587504800 LGCRAAGGTWSTQO-INIZCTEOSA-N 255.317 3.203 30 1 CGEF CN(/C=C/c1ccccc1)C(=O)[C@@H]1O[C@@H]1c1ccccc1 14592881 SZEAIHVOVOPANP-JGJWRRPTSA-N 279.339 3.256 30 1 CGEF endogenous,in-man Cc1nc(C#Cc2ccc(N3C[C@@H]4CC[C@H]3C4)nc2)cs1 169698709 FAPMZVXHGYWYBZ-ZBFHGGJFSA-N 295.411 3.235 30 1 CGEF Cc1ccc2c(n1)C(=O)C(Nc1ccccc1)=C(Cl)C2=O 1857573034 XYWNCGQHZSDQON-UHFFFAOYSA-N 298.729 3.332 30 1 CGEF C=CCOc1ccc2cccc(CCNC(=O)C3CC3)c2c1 13781762 QEELXYJQMPPMBU-UHFFFAOYSA-N 295.382 3.473 30 1 CGEF C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC(=NO)C2=O 2356322530 MEBIIZZKMNMOCQ-YEWWUXTCSA-N 297.354 3.178 30 1 CGEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1 6067599 PMRPCJXLEQCTBH-RRCSTGOVSA-N 266.381 3.073 30 1 CGEF CCN1CCC=C(c2c[nH]c3ccc(C#N)cc23)C1 26746614 ITFNDOCJSLVQKW-UHFFFAOYSA-N 251.333 3.149 30 1 CGEF C#CC=CC[C@@H]1CCC[C@@H]2[C@@H]1CC[C@@H]1CC[C@H](CCO)N12 2356436330 IQTIQAXNJBRKRG-RHQZKXFESA-N 287.447 3.360 30 1 CGEF CCCCCC=C[C@H]1CCC2=C(CC[C@H](O)C2=O)O1 2356377815 MFOTXJRHYJMHKH-JSGCOSHPSA-N 264.365 3.280 30 1 CGEF CCSC[C@](C)(O)c1cc2cc(C#N)c(OC)cc2[nH]1 28820680 AIYNSVRAPQWIDN-HNNXBMFYSA-N 290.388 3.009 30 1 CGEF C=CC(C)(C)c1nc2cc(C(F)(F)F)cnc2[nH]1 587954289 NGUNMTHSPNZMPN-UHFFFAOYSA-N 255.243 3.440 30 1 CGEF CN(C)[C@@H](c1ccc(F)cc1)c1nc2ccc(C#N)cc2[nH]1 587164391 UOHVDLARGONXDC-INIZCTEOSA-N 294.333 3.225 30 1 CGEF C=CCC(C)(C)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 587954256 LHQSJUMVSFBAMP-UHFFFAOYSA-N 271.364 3.118 30 1 CGEF CCCCCC/C=C1\CC[C@H](CN2CCOCC2)C1=O 1631998 BTPDBCOSUSFBDS-UBYXTUIOSA-N 279.424 3.195 30 1 CGEF CCOP(=O)(OCC)Oc1cccc(C(=O)CC#N)c1 14960889 QAKLCHHPNCSIJW-UHFFFAOYSA-N 297.247 3.343 30 1 CGEF CCCCCCC=CC(C(=O)OC)=C(C)C(=O)OC 2356333373 QCRRJUQBFFRPNW-UHFFFAOYSA-N 268.353 3.176 30 1 CGEF C=C(C(=O)OC)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1 28468953 HYCLQHMKASMFHG-KANYHAFZSA-N 262.349 3.057 30 1 CGEF O=C(O/N=C(\Cl)c1ccccc1)c1ccccc1 38822837 XNCJXRGTUNGUDT-SSZFMOIBSA-N 259.692 3.444 30 1 CGEF N/C(=N\N=C\C1CCCCC1)N/N=C/C1CCCCC1 219120137 FFSUZFTZJVWMQP-JYFOCSDGSA-N 277.416 3.023 30 1 CGEF CC(C)(C)Nc1nc2ncccn2c1-c1ccc(C#N)cc1 73196466 VNKPRKZJVAFDPW-UHFFFAOYSA-N 291.358 3.478 30 1 CGEF CC1=CC(=O)C[C@@H]2[C@@](C)(CC(=O)O)[C@H](C)CC[C@@]12C 85975597 MJDNZVAXLBRIKN-AFCVYNCWSA-N 264.365 3.439 30 1 CGEF Cc1nc(C#Cc2cnc(N3CCCCCC3)nc2)cs1 137253246 BQVSTXQBFYKFEJ-UHFFFAOYSA-N 298.415 3.022 30 1 CGEF CN1CCC[C@@H]1CC(=O)/C=C/C=C/c1ccccc1 224043842 PEYDJQPYPIFSAO-OHXLYVNLSA-N 255.361 3.309 30 1 CGEF CC[C@H](S)[C@H](C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587412480 ZGIKQVLGNLSSKH-IIMNLJJBSA-N 279.405 3.256 30 1 CGEF C#Cc1cccc(-c2nc3ccnc(Br)c3[nH]2)c1 586879602 LETAUMBJAIEGHL-UHFFFAOYSA-N 298.143 3.369 30 1 CGEF COc1cc(OC)c(C(=O)/C=C/c2cccnc2)c(OC)c1 13827223 QTRGOMRVPZVDOC-VOTSOKGWSA-N 299.326 3.004 30 1 CGEF N#Cc1ccccc1-c1cncnc1NCc1cccnc1 4258483 SJVWVKDOEBSGKD-UHFFFAOYSA-N 287.326 3.022 30 1 CGEF C=C1C(=O)[C@@]2(C(=O)Nc3ccc(OC)cc3)CC[C@H]1C2(C)C 101017742 XQJWUBKTQREGCW-RDTXWAMCSA-N 299.370 3.195 30 1 CGEF C=C(C)N1Cc2cccc3[nH]c(=S)n(c23)C[C@@H]1C 101646316 IDDNPJCCIQGGIR-JTQLQIEISA-N 259.378 3.437 30 1 CGEF C#CCCCCCCCCC/C=C1/C(=O)OC(=C)[C@@H]1O 139080263 SRYDAXYXPUVRHQ-MDJJKAFGSA-N 276.376 3.488 30 1 CGEF C=C(CN(C)C)c1nc2cc(C)c(Br)cc2[nH]1 587190185 HOHQFTJEAFNTLU-UHFFFAOYSA-N 294.196 3.209 30 1 CGEF C[C@H](O)[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194162 SRCAIRHNHZMKBH-ZOCIIQOWSA-N 292.382 3.231 30 1 CGEF CC/C(=N\NC(=S)Nc1ccccc1)c1ccccn1 169320579 KFFSVKGIDDFTGU-QGOAFFKASA-N 284.388 3.182 30 1 CGEF O/N=C1/c2ccccc2-c2nc3cc(Cl)ccc3nc21 1857615863 UUCUQQSPAIGSDY-RGEXLXHISA-N 281.702 3.490 30 1 CGEF O=C1CCCC/C1=C\c1cc(-c2ccc3c(c2)OCO3)n[nH]1 1857629044 VBASRRKFJGXYFI-KPKJPENVSA-N 296.326 3.332 30 1 CGEF COc1ccc([C@H]2CC[C@@](Cl)(OC)C[C@@H]2C=O)cc1 1630453 KPMOARVPBQKECG-BPLDGKMQSA-N 282.767 3.359 30 1 CGEF CC[C@H](C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1 100033782 AQJKAHQHXCHLRJ-AWEZNQCLSA-N 269.344 3.380 30 1 CGEF S=C(N/N=C1\CCc2ccccc21)Nc1ccccc1 57615524 JJPYXCGGXFYVAG-OBGWFSINSA-N 281.384 3.324 30 1 CGEF CNCC12c3ccccc3C(C[C@@H]1C#N)c1ccccc12 103229349 GBCWVDGMFCDITI-DAIYRKSASA-N 274.367 3.181 30 1 CGEF CCn1cnc2c(Nc3cccc(Cl)c3)nc(C#N)nc21 36379294 RYGLALTWQJAUSB-UHFFFAOYSA-N 298.737 3.115 30 3 CGEF COc1ccc(Cl)cc1C#Cc1[nH]nc2ccc(O)cc12 587913373 RIGSAUNHHOBVSZ-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncc(N)cc1C 587910875 WYROFOIYARXJMM-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF CCOC(=O)C(C=Nc1ccccc1Cl)=C(O)OCC 1857626773 ZIZDXNWNQMTMPE-UHFFFAOYSA-N 297.738 3.412 30 1 CGEF C/C(=N\N=C(\N)S)c1cccc(Oc2ccccc2)c1 13580130 XMYQWJAIIQEYBC-GZTJUZNOSA-N 285.372 3.447 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CC[C@H](CC(C)(C)OC(C)=O)[C@H]12 2356552882 GQZSYQVVFUYFMG-AESZEHBQSA-N 280.408 3.462 30 1 CGEF C#C[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587406507 SBCUGYYKSTUPFQ-GOSISDBHSA-N 277.323 3.071 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C#N)cc1F)O2 587380729 CHCBWECBLNVATB-MRXNPFEDSA-N 296.301 3.295 30 1 CGEF CN(C)[C@H](c1ccc(F)cc1)c1nc2cccc(C#N)c2[nH]1 587164003 PUGKYLFPZNWGBV-MRXNPFEDSA-N 294.333 3.225 30 1 CGEF CCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O 1857643132 QSSHGBYNUZHOCF-CLLPVZCOSA-N 254.370 3.360 30 1 CGEF CC1(C)O[C@@H](CCC#N)CN1C(=O)OCc1ccccc1 5837547 YVAVBBCAJGIFED-AWEZNQCLSA-N 288.347 3.064 30 1 CGEF CCCC[C@@H](O)/C=C/C(=O)CCc1ccc(O)c(OC)c1 14708439 SEWFXECKZBLANJ-ATWMFIQVSA-N 292.375 3.010 30 1 CGEF endogenous,in-man CC(=O)OC/C(=C/C/C=C(\C)C#CC=C(C)C)CCO 15214193 OVBMVGRYMGAIAF-SVGWRPMHSA-N 276.376 3.164 30 1 CGEF O=C(O)/C(O)=C/C(=O)c1ccc(Cc2ccccc2)s1 101885160 XIFIRTKOEFSDIG-LCYFTJDESA-N 288.324 3.048 30 1 CGEF N/C(=C\C(=O)c1ccc2ccccc2c1)C(F)(F)F 103208033 YAYAVOSWGDVKIP-JYRVWZFOSA-N 265.234 3.427 30 1 CGEF Cc1ccc(NC2=C(Cl)C(=O)C(=O)c3cccnc32)cc1 101329036 XDLFDECGPAOWIH-UHFFFAOYSA-N 298.729 3.175 30 1 CGEF C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N 27554428 GTXYIOXMYVVGEC-KKXDTOCCSA-N 284.403 3.220 30 1 CGEF N#C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 33828970 GKYBVPVCYREJLV-AWEZNQCLSA-N 295.729 3.022 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc2[nH]ncc12 587911893 WPXRDKYEJPDDSA-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF Cc1c(F)ccc2nc(COc3ccc(C#N)cc3)[nH]c12 587190707 NLVCHBDBCIQRFP-UHFFFAOYSA-N 281.290 3.461 30 1 CGEF Clc1cncc2[nH]c(C=NOCc3ccccc3)nc12 587189698 FIGSOEIPGBHABX-UHFFFAOYSA-N 286.722 3.162 30 1 CGEF CCN(CC)CCC/N=C/c1c(O)[nH]c2ccccc12 4173773 WRIBUCRPZPUXTG-SFQUDFHCSA-N 273.380 3.024 30 1 CGEF C=C[C@@H](O)C#CC#CC/C=C\CCCCCCCC(=O)O 14494475 HQHIHSWDBHBMOJ-MAVJXHJTSA-N 288.387 3.302 30 1 CGEF C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H]12 169656347 HQYCGRFKNPIXFB-BIVLZKPYSA-N 280.408 3.318 30 1 CGEF CC1=C/C(=N\NC(=S)Nc2cccnc2)CC(C)(C)C1 4868933 GQPRFYNCYULXIG-QGOAFFKASA-N 288.420 3.490 30 3 CGEF N#Cc1ccc([C@H]2CCc3cncn32)c(Br)c1 103231339 FLRGANPHGAPABO-CYBMUJFWSA-N 288.148 3.053 30 1 CGEF C=C1C[C@@H]2Cn3c(S)nc4cc(Cl)cc(c43)CN2C1 27872453 FCKQZBVNHMVXRS-LLVKDONJSA-N 291.807 3.123 30 1 CGEF C=CCCCCCCCCC=CC[C@@H](O)C[C@@H](O)CO 2356627813 XGZOTDFONIAWEC-IAGOWNOFSA-N 284.440 3.344 30 1 CGEF C=C(C(=O)O)[C@H]1CC2=C(C)CCC[C@]2(C)[C@@H](OC(C)=O)C1 238750415 SJYHSBXOBJXDKM-QRTARXTBSA-N 292.375 3.476 30 1 CGEF C=C(C)[C@@H]1OCc2c(ccc3cc(C)cc(O)c23)[C@@H]1O 238786317 NDEYVHJWONZFKS-IRXDYDNUSA-N 270.328 3.362 30 1 CGEF N#Cc1ccc(-c2nc3cc(Cl)cnc3[nH]2)cc1F 587144357 MHUNBFCVDDCNJI-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(C#N)c1 587901937 AQHMCPPDBFNPCW-UHFFFAOYSA-N 282.730 3.202 30 1 CGEF Clc1nccc2nc(C#Cc3ccccc3)[nH]c12 587953936 XNKOEDWOFTWAFE-UHFFFAOYSA-N 253.692 3.011 30 1 CGEF CCn1cc([C@H]2C[C@@H]2CN(C)C)c2cc(C#N)ccc21 13673575 FBYZEHXPWUZCPM-KGLIPLIRSA-N 267.376 3.198 30 1 CGEF Cc1ccc(C2(C#N)SCC(N(C)C)CS2)cc1 103191732 KFNIEYWXHUIHLI-UHFFFAOYSA-N 278.446 3.082 30 1 CGEF CC(=O)O[C@H]1C2=C(C)C(=O)C[C@@]23[C@H](C)CC[C@H]1C3(C)C 2356683856 FHGRIGPOCXOGPU-ZGCAUMFFSA-N 276.376 3.280 30 1 CGEF CC1=CC(=O)[C@H]2C[C@H]1[C@@]2(C)CCC[C@H](C)C(=O)O 2356861100 UFJUADCKYVUHCT-AYIJCJCZSA-N 250.338 3.049 30 1 CGEF CNc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N 33855457 SNEFUNCZVQUSKN-UHFFFAOYSA-N 260.511 3.432 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(O)cc1C 587908081 LCHWQZPPZLKGBH-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF Cc1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587189884 HNFUGAWWEXHTMA-UHFFFAOYSA-N 265.316 3.422 30 1 CGEF Cc1nc(C)c(Cc2nc3cccc(C#N)c3[nH]2)s1 587012078 NFNWNVKWKAERET-UHFFFAOYSA-N 268.345 3.099 30 1 CGEF C[C@@]12CC[C@H]3[C@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC(=O)O2 169316504 FQQHVSFAMZVCCT-CEEVZKBLSA-N 274.360 3.034 30 1 CGEF CN(C)/C=C1\C(=O)c2ccccc2O[C@H]1c1ccccc1 26017175 HDQCRRRATSBPDK-XOVFHRFOSA-N 279.339 3.449 30 1 CGEF C=CCN1CCC[C@]2(c3cccc(O)c3)CC[C@@H]1C2 101741316 ZLLZQCWXBYOELP-WBVHZDCISA-N 257.377 3.464 30 1 CGEF Cc1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1 53242929 NOXDEAGRCDMIHN-NVNXTCNLSA-N 252.269 3.317 30 1 CGEF CCN1C[C@@H](CC/N=C2\CCCN2C)c2ccccc21 26401430 KVPZJEBDTQAZIG-IAFNSTAXSA-N 271.408 3.124 30 1 CGEF COc1ccc(C(=O)C=C(O)c2ccc(C)cc2O)cc1 2356855469 RDWQDNMREHIMMN-UHFFFAOYSA-N 284.311 3.491 30 1 CGEF CCCCCCCOc1nn2c(N)nnc2c2ccccc12 64448208 DQRVJMYSCXHJBK-UHFFFAOYSA-N 299.378 3.209 30 1 CGEF CC(=O)Nc1oc(-c2cccc3ccccc23)nc1C#N 36380717 YWRKZGLXOGEWFF-UHFFFAOYSA-N 277.283 3.325 30 3 CGEF CC(C)N/C(=N\O)c1ccc(Oc2ccc(F)cc2)nc1 72183357 KAEAYCOKTMFKKP-UHFFFAOYSA-N 289.310 3.147 30 1 CGEF Oc1ccc(/C=N/c2ccc3[nH]ccc3c2)cc1O 95581234 SZSWCQSFNFVVKO-RQZCQDPDSA-N 252.273 3.330 30 1 CGEF C=C1CC[C@@H](O)[C@]2(C)CC[C@H](CC(C)(C)OC(C)=O)[C@@H]12 238783034 GQZSYQVVFUYFMG-ANQUJSFKSA-N 280.408 3.462 30 1 CGEF O=C(O)c1cccc(-c2ccc(CS)cc2C(=O)O)c1 95578335 JHZAARCNDQOKNX-UHFFFAOYSA-N 288.324 3.180 30 1 CGEF N#Cc1cc(-c2nc3ccc(Cl)cc3[nH]2)ccc1O 587188935 VHZZPPKKCFISCU-UHFFFAOYSA-N 269.691 3.461 30 1 CGEF COc1cncc2nc(C#Cc3ccc(Cl)cc3C)[nH]c12 587066497 CKFPDBBRYVJZSE-UHFFFAOYSA-N 297.745 3.328 30 1 CGEF Cc1cc2[nH]c(-c3ccc(C#N)c(F)c3)nc2c(C)n1 587143390 PXUYNQMNJBAMPD-UHFFFAOYSA-N 266.279 3.253 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2c(C(=O)O)cc(F)cc2[nH]1 587159278 WTPGXYQQYYYZRN-UHFFFAOYSA-N 299.236 3.078 30 1 CGEF C=CCC[C@@]1(CCC)NCCc2nc3ccccn3c21 962981963 IRKOQGLNULVXBX-QGZVFWFLSA-N 269.392 3.442 30 1 CGEF COc1ccccc1/C=C/C(=O)c1ccc(O)c(O)c1 1857750417 XUBONLCGLOUOOO-SOFGYWHQSA-N 270.284 3.003 30 1 CGEF C=CCCCCCCCC#CC#CCOCC(=O)O 5157635 ODJULCBAODTNBX-UHFFFAOYSA-N 262.349 3.011 30 1 CGEF biogenic C=C1C(=O)O[C@H]2[C@H]1CCC1(CC1)[C@@H]1CCC3(CC3)[C@H]21 205397026 GQIAACVWMZBULU-CRWXNKLISA-N 258.361 3.465 30 1 CGEF CN(C)C(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 1857539922 DNHIDGXPLATSSQ-OUKQBFOZSA-N 279.339 3.181 30 1 CGEF Cc1[nH]c2ncnc(Nc3cccc(C#N)c3)c2c1C 3815304 MPFUPSNMAKEAKB-UHFFFAOYSA-N 263.304 3.190 30 1 CGEF CC(=O)O[C@@H]1C2=C(C)C(=O)C[C@]23[C@H](C)CC[C@H]1C3(C)C 56874639 FHGRIGPOCXOGPU-BSMYWONQSA-N 276.376 3.280 30 1 CGEF in-vitro C=C(C)C(=O)c1ccc(O[C@H](C)C(=O)OC)c(C)c1C 28713777 YMNYRUVJHMRDQY-GFCCVEGCSA-N 276.332 3.003 30 1 CGEF CC1(C)[C@H]2CCC3=CC(=O)CC[C@@H]3[C@@]2(C)CC[C@H]1O 2356553859 NDQFILPWIWBXOQ-KLZNWCGWSA-N 262.393 3.489 30 1 CGEF CN(C)c1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1 66263812 SBNXETXBHCRBHZ-SXGWCWSVSA-N 281.311 3.074 30 1 CGEF C/C(=N\CCCC(=O)O)c1ccc2ccccc2c1O 49073141 CBNSABGEHPZRAH-GZTJUZNOSA-N 271.316 3.219 30 1 CGEF C=C(C)C[C@@H](OCN1C=CN(C)/C1=C\N=O)C(=C)C 197055175 VFHDYZMLOQOABY-OZYJXZHSSA-N 263.341 3.155 30 1 CGEF N#Cc1ccc2c(C(=O)C(F)(F)C(F)F)coc2c1 587277875 GRDIGMFWZVPEOH-UHFFFAOYSA-N 271.169 3.388 30 1 CGEF C=CCCO[C@H]1CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587403154 KHKXHGCRBSFLQF-DOTOQJQBSA-N 287.359 3.036 30 1 CGEF Cc1cc2c(cc1F)[C@H](c1cccc(F)c1C#N)NCC2 962300557 PQQBXQWCQNYNIE-KRWDZBQOSA-N 284.309 3.380 30 1 CGEF C=CCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1 13759291 PUHQCRVIKOYYRI-MLHJIOFPSA-N 299.414 3.154 30 1 CGEF O=C1C=CC=C/C1=C1/N=C(/C=C/c2ccccc2Cl)NO1 100573838 RZQIWEPEUBSFPJ-HMSDUJDUSA-N 298.729 3.193 30 1 CGEF Cc1cccc(O)c1C(=O)C=Cc1ccc2c(c1)OCO2 2356529562 KJQLOBFQDPWBHD-UHFFFAOYSA-N 282.295 3.325 30 1 CGEF C#CC=CCCCCCCCC=C1C(=O)O[C@H](C)[C@H]1O 2356532016 DWAMNBGASIBTHN-GDBMZVCRSA-N 276.376 3.139 30 1 CGEF CC1(C)CC(=O)C=C(c2n[nH]nc2-c2ccccc2)C1 61921133 OJJKPLUDDCSHKN-UHFFFAOYSA-N 267.332 3.244 30 3 CGEF N#Cc1ccc(OCCCc2ccccc2)cc1C#N 89464959 GZDLKXSXMHDKAL-UHFFFAOYSA-N 262.312 3.442 30 1 CGEF N#C[C@@H](C(=O)c1ccco1)[C@@H]1Nc2ccccc2S1 87613132 IYBLECWMWSVMMO-LKFCYVNXSA-N 270.313 3.146 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)cnc1S 587919306 YKIYTNUFRJBDML-UHFFFAOYSA-N 290.775 3.014 30 1 CGEF C#Cc1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1 1857543504 CCDDRHQMROPEOJ-MHWRWJLKSA-N 266.256 3.032 30 1 CGEF COc1ccc(C=C2Oc3cc(OC)c(O)cc3C2=O)cc1 2356407148 QZELOYOGRHOKSV-UHFFFAOYSA-N 298.294 3.026 30 1 CGEF C[C@H](N/C(=C\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C 101493788 WTZHCQHIMBUMLC-IWQAVIMZSA-N 288.351 3.070 30 1 CGEF C#CC(=O)[C@@]1(C)CC[C@@H]2c3ccc(O)cc3CC[C@@H]2C1 26388657 HYTVYLVVJDEURY-SKDZVZGDSA-N 268.356 3.431 30 1 CGEF CC=C1C(=O)C(=C(O)[C@@H](C)CCCCCC)C(=O)N1C 2356476304 APZNPXHLBRZDMY-NSHDSACASA-N 279.380 3.350 30 1 CGEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1C[C@@H](O)C2 2356517782 UNOWSJZQIMOKOA-PDCGBLAGSA-N 274.404 3.489 30 1 CGEF COc1ccc(C2=CC(=O)c3ccccc3C2=O)c(OC)c1 221269567 FGISATBZBGMRTK-UHFFFAOYSA-N 294.306 3.166 30 1 CGEF O=C1C(=O)c2ccccc2C(O)=C1[C@H]1C[C@H]2CC[C@H]1C2 299805067 IIBXOQAJHIRRHH-KWBADKCTSA-N 268.312 3.157 30 1 CGEF N#Cc1ccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586888004 VVXYWNNCXYQVDU-FRRDWIJNSA-N 277.327 3.073 30 1 CGEF C=C1CC[C@@H](C(C)(C)OC(C)=O)C[C@@H]2[C@H]1CC[C@@]2(C)O 15265103 BVCFBFNQCMEHNS-JYYAWHABSA-N 280.408 3.462 30 1 CGEF CC1=C2C[C@H](C(C)(C)CO)CC[C@]2(C)CCC1=O 2356416008 FBUATBCHRJONKT-MLGOLLRUSA-N 250.382 3.491 30 1 CGEF C#C[C@]1(O)CC[C@@H]([C@H]2CCc3cc(O)ccc3C2)C1(C)C 28255980 HOIXFEOLLXNKQH-IEZWGBDMSA-N 284.399 3.298 30 1 CGEF C=C1C[C@H](O)CC(C)(C)[C@@H]1CC[C@H](C)CC(=O)O 2356480359 YPPJUADKLHXSSV-WCFLWFBJSA-N 254.370 3.231 30 1 CGEF COC1=CC(=O)C2=C(C[C@]3(C)CCC=C(C)[C@H]3C2)C1=O 2356643857 JAAVCMIVHLOCJJ-DYVFJYSZSA-N 272.344 3.122 30 1 CGEF CC(Nc1ccccc1N)=C1C(=O)C[C@@H]2[C@H]1C2(C)C 2356730793 HWHNCCMCOLZUAA-MEBBXXQBSA-N 256.349 3.200 30 1 CGEF CCCCCCC[C@]1(c2ccccc2)NC(=O)NC1=O 34804584 UKJJKBMGJSMVEV-MRXNPFEDSA-N 274.364 3.082 30 1 CGEF in-vivo N/C(CS)=N/[C@H](Cc1ccccc1)c1ccccc1 147264174 HSWYCWDDGFZJJK-OAHLLOKOSA-N 270.401 3.257 30 1 CGEF N#Cc1ccc(COc2ccc3c(c2)OCCC3=O)cc1 653813199 VSCJZSDTFLTCHU-UHFFFAOYSA-N 279.295 3.102 30 1 CGEF CC(C)(C)[C@]1(C=O)c2c(F)cccc2C[C@H]2CCCN21 963096775 GLYRCLPRYZSDOB-DYVFJYSZSA-N 275.367 3.287 30 1 CGEF COC1=CC(C)(C)c2cc(OC)c(C)c(OC)c2C1=O 1772603703 KIPGMYAIQAAECU-UHFFFAOYSA-N 276.332 3.016 30 1 CGEF C#C[C@H](C)N[C@@H]1CCc2ccc(SC(=O)N(C)C)cc21 27563586 YFDSCOBTZXZXEN-XHDPSFHLSA-N 288.416 3.059 30 1 CGEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccnc2)[C@H]1C#N 34746910 LYNCNVMFAMITQE-XJKSGUPXSA-N 293.370 3.423 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C)c(C#N)c1 587909238 NOTYSELOJFEVNZ-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF N#Cc1ccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2c1 586918313 OZUGVSAMGDALMH-UHFFFAOYSA-N 287.278 3.208 30 1 CGEF CCOC(=O)C/C(C)=N/c1cc(C)nn1-c1ccccc1 169691155 IMEJLSYCRBSMFB-SFQUDFHCSA-N 285.347 3.226 30 1 CGEF N#CCNC(=O)[C@@H]1CCCC[C@H]1CCc1ccccc1 28566947 NEQNKMDHTPEMAK-JKSUJKDBSA-N 270.376 3.065 30 1 CGEF N#Cc1ccc2[nH]c3c(c2c1)CCC[C@]3(O)C(F)(F)F 64548858 DZMHVXDYRBLHFR-CYBMUJFWSA-N 280.249 3.126 30 1 CGEF C=C1[C@H](OC(C)=O)C[C@@H]2C[C@]3(C)CCC(C)(C)[C@H]3[C@]12O 2356562432 TZUFCPNNFIRDQA-VJDWVQAOSA-N 278.392 3.072 30 1 CGEF COc1ccccc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 84615851 WVFQHFZZAHVONO-DHZHZOJOSA-N 283.283 3.500 30 1 CGEF N#Cc1cccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc12 586917089 DHWFAMYLLFMZSC-UHFFFAOYSA-N 287.278 3.208 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c[nH]cc(N)c1=S 587918662 CSTNSVIMXTUTLC-UHFFFAOYSA-N 290.775 3.388 30 1 CGEF COc1ccc(Cl)cc1C#Cc1csc(CO)c1 587918670 DCKSZTOFJMYVPE-UHFFFAOYSA-N 278.760 3.302 30 1 CGEF O=C1C(O)=C/C(=N\c2ccccc2O)c2ccccc21 13471360 XXUIZAYXUCISNF-GHRIWEEISA-N 265.268 3.151 30 1 CGEF N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCOCC4)C3)c2c1 38684192 HBLFIZWSFUABEH-LSDHHAIUSA-N 295.386 3.008 30 1 CGEF C[C@]12CC[C@H]3[C@@H](C=CC4=C(N)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 40848149 NOWAKAKVUGMWRZ-KZQROQTASA-N 299.414 3.150 30 1 CGEF C=CCOc1cc(OC)c2c(=O)c3ccccc3n(C)c2c1 45288297 HZIVJQLQUJLETA-UHFFFAOYSA-N 295.338 3.265 30 1 CGEF CSc1c(SCC#CCO)cnc2ccccc12 40898345 PFGHYGFOMKBNKD-UHFFFAOYSA-N 275.398 3.045 30 1 CGEF CC1(C)C[C@H]2[C@@H]1CC[C@@]1(C)O[C@H]1CC[C@H]2C(=O)O 2356435482 DMOOLKYASOPWDE-VUABOHJTSA-N 252.354 3.081 30 1 CGEF CC1=CC(=O)/C(=C2/C=C(c3ccccc3Cl)NN2)C=C1 100482217 KYLNPYUJMSICHX-QINSGFPZSA-N 284.746 3.128 30 3 CGEF CC1(C)C=C(N2CCCC2=O)c2cc(C#N)ccc2C1 26990032 XZLCXGAKLAGUJW-UHFFFAOYSA-N 266.344 3.104 30 1 CGEF COc1ccc(C#Cc2c(C=O)n(C)c3ccccc23)cc1 36388875 FAVPAUUKKDGUDJ-UHFFFAOYSA-N 289.334 3.399 30 3 CGEF CC(C)CCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCNC1 84690926 MQXZNEYYOKDDFK-HNNXBMFYSA-N 291.826 3.426 30 1 CGEF CC(=O)[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)O 238770614 AGKHZMNODLLLGS-RKTXRCNFSA-N 278.392 3.058 30 1 CGEF C=C1C(=O)N(c2ccccc2)N(C)[C@H]1c1ccccc1 299865555 NVMVQPVXXROCEO-MRXNPFEDSA-N 264.328 3.178 30 1 CGEF N#Cc1ccc2c(C(=O)C[C@@H]3CCCO3)coc2c1 587279313 RIOSAPDNHHWYCY-NSHDSACASA-N 255.273 3.056 30 1 CGEF C=C(C)C(=O)OCCOC1=C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 100051342 BSORNSOZDOIQPU-RQJABVFESA-N 262.349 3.072 30 1 CGEF C=CC[C@H](O)c1nc(C(=O)Nc2ccc(F)cc2)cs1 206056225 KGUGZPBDYOFDDN-LBPRGKRZSA-N 292.335 3.144 30 3 CGEF C=C1C(=O)O[C@@H]2CC(C)=C[C@H](C)C[C@]3(C)O[C@H]3C[C@H]12 2356621398 ALZAUQVBTYKTMB-QAFLVWFFSA-N 262.349 3.008 30 1 CGEF C[C@H]1CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1CC2=NO 2356735638 AEWFBYKASNEEOD-IAQYHMDHSA-N 296.370 3.073 30 1 CGEF CN(C)c1oc(-c2cccc3ccccc23)nc1C#N 36380715 RZCCSOPSHBQRBP-UHFFFAOYSA-N 263.300 3.432 30 1 CGEF Cn1ccc(=N/N=C/c2c(Cl)cccc2Cl)cc1 45357990 XAWUKMAWBQCRIH-CXUHLZMHSA-N 280.158 3.267 30 1 CGEF COc1ccc(C#Cc2ccc([C@H](C)NC(C)=O)cc2)cc1 169706229 ONYGEDFXRNZSFB-AWEZNQCLSA-N 293.366 3.292 30 1 CGEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@@H](OC(C)=O)[C@H]12 1702263 ORJVLIMAQARNOU-SYQXSARVSA-N 290.359 3.092 30 1 CGEF biogenic,in-vitro CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(C#N)cc13 13532313 AGLRKZPEAXCOCK-CGTJXYLNSA-N 266.388 3.246 30 1 CGEF CCN(CC)CC#C[C@@](O)(c1ccccc1)c1cccs1 4164236 SXVKTKWFUYPPRC-GOSISDBHSA-N 299.439 3.329 30 1 CGEF CCSCC[C@H](/N=C1/C=C(O)CC(C)(C)C1)C(=O)O 102892321 KKQBSNOMZJBFGK-GQVHDAKQSA-N 285.409 3.286 30 1 CGEF CCN1C[C@H](CC/N=C2\CCCN2C)c2ccccc21 26401434 KVPZJEBDTQAZIG-YWMAMYRUSA-N 271.408 3.124 30 1 CGEF C[C@@H](CCc1ccccc1)NC(=O)[C@H](C#N)C(C)(C)C 29345551 QPLWPYRSFCLKPQ-ZFWWWQNUSA-N 272.392 3.310 30 1 CGEF Cc1ccc(-c2c(C#N)c(N)nc3c2CCC3)s1 34935099 SRTIBBKMDZYKIG-UHFFFAOYSA-N 255.346 3.061 30 1 CGEF O=C(Cc1ccc(OCCCCc2ccccc2)cc1)NO 72137590 FDMDAPKKTDIIMV-UHFFFAOYSA-N 299.370 3.136 30 1 CGEF COC(=O)[C@]1(C)CC[C@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 40719188 JFPRTDXRHXOBRN-UOAMXJAYSA-N 288.387 3.447 30 1 CGEF COc1ccc(C(=O)/C=C/c2ccccn2)c(OC)c1OC 40407326 KYBSWGGHBRYNLH-VQHVLOKHSA-N 299.326 3.004 30 1 CGEF CC(C)CCCCCC/C=C/C#C/C=C\OC[C@@H](O)CO 140306009 AAYSBNXVIDAGPI-QATGQJAQSA-N 294.435 3.426 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1C1CC1 587903389 DYICBZZRLPKBOE-UHFFFAOYSA-N 272.735 3.349 30 1 CGEF N#C[C@H]1CSC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587537610 ITHRUSMZQVUCEE-SJCJKPOMSA-N 299.395 3.156 30 1 CGEF N#C[C@H](C(=O)c1ccccc1F)c1nc2ccccc2[nH]1 13218908 GLWKLILVKWEEEZ-LLVKDONJSA-N 279.274 3.192 30 1 CGEF CCOC(=O)/C=C\C(=O)c1cc2ccccc2s1 103244520 VLPQRBBJRRYHBQ-FPLPWBNLSA-N 260.314 3.203 30 1 CGEF CCOC(=O)C(/C=N/c1ccccc1C)=C(\O)OCC 101936124 BTKZQQOZICSGGY-CKVUVMBBSA-N 277.320 3.067 30 1 CGEF N#Cc1c(-c2ccccn2)cc(O)n2c1nc1ccccc12 621431866 UOZFJFNZVGGRHX-UHFFFAOYSA-N 286.294 3.127 30 1 CGEF Cc1ccc(OC2=CC(=O)c3cccc(O)c3C2=O)cc1 473090870 AYVMZZTWLNDULF-UHFFFAOYSA-N 280.279 3.043 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccsc1)O2 587415395 ZTDMWLFVFSDBOZ-MRXNPFEDSA-N 298.367 3.413 30 1 CGEF CCOC(=O)c1ccc(COc2ccc(C#N)cc2)cc1 169343358 BGWSRTWJIJUTIY-UHFFFAOYSA-N 281.311 3.314 30 1 CGEF N#C[C@H](c1cccnc1)[C@@H](SCCO)c1ccccc1 1772613359 UXIQZEZIQWDTDQ-CVEARBPZSA-N 284.384 3.156 30 1 CGEF C/C(=N\Nc1nc2ccccc2s1)c1cc(C)ncn1 5850891 SEJMSFFDFURLDL-VCHYOVAHSA-N 283.360 3.231 30 1 CGEF N#Cc1c(N2CC[C@@H]3CCCC[C@@H]3C2)[nH]c2cccnc12 13490328 DUWJBFMBUZVNMB-QWHCGFSZSA-N 280.375 3.451 30 1 CGEF CC1(C)[C@H]2C=CC3=CC(=O)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356394488 AWQSAMNOOZIRLR-KCYZZUKISA-N 260.377 3.265 30 1 CGEF O=C(C=Cc1ccc(O)cc1)C[C@H](O)CCc1ccccc1 2356698207 MMBRTMDGWOPBHK-GOSISDBHSA-N 296.366 3.358 30 1 CGEF O=C(O)Cc1ccc2c(c1)C(=O)/C(=C/c1ccccc1)C2 34098393 ZAUYFUBDHDNSBM-OVCLIPMQSA-N 278.307 3.136 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(F)ccc1C#N)O2 587384502 FWDQVZMLJBTKEQ-MRXNPFEDSA-N 296.301 3.295 30 1 CGEF CC(C)(C)[C@@H]1CC[C@@H](c2nc3nc(C#N)c(C#N)nc3[nH]2)C1 587969971 WHEHTBFTFATRKD-NXEZZACHSA-N 294.362 3.026 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(C)n1 587910484 DIQSYZIFPUFATL-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF Cc1nn(C)c(C)c1-c1[nH]c2cccc(F)c2c1C#N 587636375 YZRGXMFUDHCTHG-UHFFFAOYSA-N 268.295 3.196 30 1 CGEF COc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)cc1 587638608 SWOOGZXTPARUIG-UHFFFAOYSA-N 292.294 3.413 30 1 CGEF C#CCn1cc(CN2CCCCC2)c2ccccc21 1857648752 IIXLUPBEBUPOHH-UHFFFAOYSA-N 252.361 3.260 30 1 CGEF CC(C)/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1 13580113 CQWYDMCYSCAHLR-UHFFFAOYSA-N 271.151 3.240 30 1 CGEF C[C@]12C=CC(=O)C=C1CC[C@H]1C[C@](C)(C(=O)O)CC[C@@H]12 169334078 DDZURXJVPLPTGI-WPUCRFQZSA-N 274.360 3.359 30 1 CGEF CCN(CC)/C(=N\S(=O)(=O)c1ccc(C)cc1)C(C)C 103198891 ZDISNWONQUIOAY-NXVVXOECSA-N 296.436 3.080 30 1 CGEF C=C1[C@H]2[C@H](CO)C[C@@H]([C@H]2OC)[C@]1(C)C1CCCCC1 2356425271 BUZSFIAFFAVTBJ-DWBZUHSKSA-N 264.409 3.402 30 1 CGEF COc1cccc(O)c1C(=O)C=Cc1ccccc1 2356320926 ZGXVPIGRFJUIEA-UHFFFAOYSA-N 254.285 3.297 30 1 CGEF N#Cc1ccc(-c2cc([C@H]3C[C@H]4CC[C@@H]3N4)cnc2F)cc1 28528795 HMZQULPVMKITSP-INMHGKMJSA-N 293.345 3.367 30 1 CGEF C[C@H]1C[C@H]2C(=O)C(O)=C3C=C(Cl)CN4CCC[C@H]2[C@@]34C1 2356655465 GNHFOJPTLHAKDZ-YVYGNJPRSA-N 293.794 3.014 30 1 CGEF CCCCCCCCCCCCn1nnc(CC(=O)O)n1 72113593 XXSUYIPTSOFKRD-UHFFFAOYSA-N 296.415 3.221 30 1 CGEF N#C[C@H](Cc1ccc(O)c(F)c1)c1ccc(O)cc1 40876757 IEDQGJLNQLQYSA-LBPRGKRZSA-N 257.264 3.087 30 1 CGEF CCc1cn(CCN)c(CC)c1Oc1ccc(C#N)cc1 49037064 CKFMLAZYQOTAEZ-UHFFFAOYSA-N 283.375 3.236 30 1 CGEF CCC#CCOC(=O)c1csc(-c2ccccc2)n1 82074979 AHHNMGMUSFKCJY-UHFFFAOYSA-N 271.341 3.380 30 1 CGEF CCCCCCCCC[C@@](O)(CO)CC[C@@H](C)C(=O)O 137701531 CXPGERDAOAFZJT-ZBFHGGJFSA-N 288.428 3.351 30 1 CGEF N#Cc1ccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c1 586905827 DIUQWAMOADDBFX-OVCLIPMQSA-N 287.278 3.103 30 1 CGEF N#C/C(=N/Nc1ccc(Cl)cc1)C(=N)N1CCCCC1 2257077 RXFDLNWXSYKJNN-RUHDWJSOSA-N 289.770 3.095 30 1 CGEF N#Cc1ccc(N2[C@H]3CC[C@@H]2CC(O)C3)c2ccccc12 13987163 ATKWLNSCJYLXPF-YIONKMFJSA-N 278.355 3.204 30 1 CGEF C=C[C@@]1(C)Cc2occ(C)c2C[C@H]1C(=C)C(=O)OC 14559719 CBYBNMGGKHNBFX-BBRMVZONSA-N 260.333 3.224 30 1 CGEF C/C=C/C#CC#C/C=C/C=C/C=C/C(=O)N1CCCCC1 166964505 MCTACVMSLNVLIA-NIHHCALYSA-N 279.383 3.250 30 1 CGEF CC(=O)O[C@@H](C)CC[C@@H]1C(C)=CC(=O)CC1(C)C 2356389001 CHDWWZDJMGTCDC-SMDDNHRTSA-N 252.354 3.280 30 1 CGEF CCCCCCCCOC[n+]1cccc(/C=N/O)c1 103180347 UFSKOSJTPWDALB-FOWTUZBSSA-O 265.377 3.117 30 1 CGEF CCCCCCCC=CC=CCCC=C[C@H](O)[C@H](N)CO 2356664313 PZVYDNWEQXJZPQ-MSOLQXFVSA-N 295.467 3.476 30 1 CGEF CC(=O)/C=C/[C@@H]1[C@](C)(O)[C@H](O)C[C@@H]2C(C)(C)CCC[C@@]12C 257389175 BQUAFPABUCARCY-KHMKSRADSA-N 294.435 3.096 30 1 CGEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1cc(C)c(C#N)cn1 587910807 TYIOHNAMOAEEQD-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF C#CCC1(c2nc3cncc(OC)c3[nH]2)CCCCC1 586879019 NZEQDZGZDZSWHE-UHFFFAOYSA-N 269.348 3.192 30 1 CGEF C=CCC[C@]1(C(=O)OCC)CC[C@@]2(c3ccccc3)O[N@]21 1857567205 VAPCQNOPYNNCIT-SQNIBIBYSA-N 287.359 3.149 30 1 CGEF C=C(CCC=C(C)C(=O)O)[C@]1(O)CC=C(C)CC1 2356349075 RMCNAGFAGLJBPK-HNNXBMFYSA-N 250.338 3.215 30 1 CGEF CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@@]21C 104371183 BQUAFPABUCARCY-FOJZGNFHSA-N 294.435 3.096 30 1 CGEF in-man C=C(C)c1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@@H]2C(=O)OC)cc1 27322099 FIISMIHWBCMEDD-YLFCFFPRSA-N 285.387 3.117 30 1 CGEF C=C(C(=O)O)[C@@H]1CCC2=CC[C@H](OC(C)=O)[C@H](C)[C@@]2(C)C1 85847324 GRLRTYLIGNWQBR-MAQMMGONSA-N 292.375 3.332 30 1 CGEF O=C(O/N=C/c1cc(F)cc(F)c1)c1ccccc1 40576600 YCOUEJGILUQOLO-RQZCQDPDSA-N 261.227 3.156 30 1 CGEF C=CCOC[C@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2 253633236 FUYLHRAWRYYANL-VPZWLMTDSA-N 294.391 3.184 30 1 CGEF COc1cc(C)ccc1OCc1nc2ccc(C#N)cc2[nH]1 587564757 XMWISCRFDQWMFZ-UHFFFAOYSA-N 293.326 3.331 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccn1 587913252 LPWLFHRQEFMODO-UHFFFAOYSA-N 288.690 3.052 30 1 CGEF C[C@H](CCc1nc2cc(C#N)cc(Cl)c2[nH]1)CC(=O)O 587960963 OCKDBPIADKPBSZ-MRVPVSSYSA-N 291.738 3.131 30 1 CGEF C[C@@H](C(=O)O)c1cccc(/C(=N\O)c2ccccc2)c1 28568420 FRONXFGBXAORKI-PTGFTAGUSA-N 269.300 3.101 30 1 CGEF C[C@H](NC(=O)[C@]1(C#N)CC1(C)C)c1ccc(Cl)cc1 103181051 LQEKOFCNJOODKK-ZUZCIYMTSA-N 276.767 3.457 30 1 CGEF C=CC[C@@H]1CN(C)CCc2cc(Cl)c(O)cc21 27321552 WNPHNSBQPJWDNK-LLVKDONJSA-N 251.757 3.193 30 1 CGEF COc1ccc(-c2c(C#N)c(S)[nH]c(=S)c2C#N)cc1 28648237 WAEJHDCBWFCWSO-UHFFFAOYSA-N 299.380 3.452 30 1 CGEF CC(=O)OCC(C)=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@]3(C)O[C@]123 2356525662 XFYJEZCEBAVINO-JVNPIMRCSA-N 278.392 3.480 30 1 CGEF C[C@@H](C=O)CC[C@H](N)CCCCCCCC=CC(=O)O 2356620601 YLDRLYAELXSDTC-HUUCEWRRSA-N 283.412 3.300 30 1 CGEF COc1cc(/C=N/c2ccc(O)cc2)cc(OC)c1 84758718 ADZHIUPYVVREAF-MHWRWJLKSA-N 257.289 3.160 30 1 CGEF CCCCCCCc1cccc(N2CCN(C)CC2)n1 42924277 FRCOZCFSFHCCPE-UHFFFAOYSA-N 275.440 3.346 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(N(C)C)n1 587910851 VVWSMHVTNXKYJQ-UHFFFAOYSA-N 286.762 3.209 30 1 CGEF COc1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587913311 OVGFQIFTYNEAHC-UHFFFAOYSA-N 273.719 3.152 30 1 CGEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\O)cc1 13113871 DBVZYXUZSQVZQA-WQRHYEAKSA-N 293.326 3.356 30 1 CGEF C=C[C@]1(C)CC[C@@H]([C@@H](C)C(=O)C=C(O)C(=C)C)O1 2356383848 AYJCMTOVQWMEDB-TUKIKUTGSA-N 250.338 3.333 30 1 CGEF C[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@]1(N)C#N 105412980 HUSDDKCTLLCYKF-AXUOBQJMSA-N 291.398 3.319 30 1 CGEF Cc1ccsc1C#Cc1ccc(CCC(=O)O)cc1 72116794 NGAKQDPZSMVXHL-UHFFFAOYSA-N 270.353 3.474 30 1 CGEF CCCCCCCC[C@]1(c2ccccc2)NC(=O)NC1=O 49774356 RWKYXOJJAMKIRD-QGZVFWFLSA-N 288.391 3.472 30 1 CGEF CC1=CCCC(C)(C)[C@@H]1/C=C/c1cc(C(=O)NO)no1 95576737 YVRMZRBZVFTUER-NNNHXZLVSA-N 276.336 3.189 30 1 CGEF N#Cc1c(-c2ccoc2)[nH]c2cccc([N+](=O)[O-])c12 587647104 PXGOABGHWKTIHP-UHFFFAOYSA-N 253.217 3.208 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2c(ccn2C)n1 587913324 PQGLZTLVNWFHES-UHFFFAOYSA-N 297.745 3.030 30 1 CGEF C=CCCO[C@H]1CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587403156 KHKXHGCRBSFLQF-RDJZCZTQSA-N 287.359 3.036 30 1 CGEF O=C(/C=C/c1ncc[nH]1)c1ccc(O[C@@H]2CCCCO2)cc1 81171587 PSPBCDJPGZTQAR-KBOKABMXSA-N 298.342 3.211 30 1 CGEF COc1cc(/C=C2\Sc3ncccc3C2=O)c(C)cc1O 1857553753 KPBGTRYJBMGQJC-ZSOIEALJSA-N 299.351 3.434 30 1 CGEF CC/N=C(/Cc1cccc(C(F)(F)F)c1)NCC 29463374 HRBXRYKCIVYLKX-UHFFFAOYSA-N 258.287 3.276 30 1 CGEF C=CCN1C(=O)[C@]2(OCCC=C[C@@H]2C)c2cc(OC)ccc21 66123148 KTGUQROVHQZGPE-SCLBCKFNSA-N 299.370 3.036 30 1 CGEF C=C1C[C@@H]2C[C@H](C(C)C)CC[C@@H]2C=C1[C@H]1C[C@@H](O)C(=O)O1 2356562583 XGQCVHNPQMRYDI-XPLWTBFPSA-N 290.403 3.238 30 1 CGEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NC2CC2)cc1 72103027 GQNSBEOSRJBTQR-UHFFFAOYSA-N 297.358 3.379 30 1 CGEF N#Cc1ccc(OCc2nc3c(F)cccc3[nH]2)cc1 76762447 DVDQCJWYZCHCHU-UHFFFAOYSA-N 267.263 3.153 30 1 CGEF CCCCCCCCC(=O)c1cc(OC)c(C=O)c(=O)o1 85552646 VVCPRCFVJOHOJL-UHFFFAOYSA-N 294.347 3.394 30 1 CGEF C#C/C=C\[C@@H]1[C@@H](O)CCC[C@]12CCC[C@@H](CCC=C=C)N2 143930629 FQVXLUMKQROGDW-DTRHCTSISA-N 285.431 3.339 30 1 CGEF COCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1 95596325 DBVOABRZGMEPAH-UHFFFAOYSA-N 294.350 3.250 30 1 CGEF CCOC(=O)/C(C=Nc1ccccc1Cl)=C(/O)OCC 299849945 ZIZDXNWNQMTMPE-XSKQHDLTSA-N 297.738 3.412 30 1 CGEF N#Cc1cc(-c2nc3cnc4ccccc4c3[nH]2)ccc1O 587187181 DAJKRFSKNIDMGY-UHFFFAOYSA-N 286.294 3.355 30 1 CGEF N#CC1([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587506987 POSJRAOFUNKBSZ-OAHLLOKOSA-N 267.328 3.203 30 1 CGEF N#Cc1cccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c12 586903189 OBQFAZFTLXBRLY-DZGCQCFKSA-N 275.311 3.004 30 1 CGEF C#CCN1CCC[C@@H](/C=C/c2cc(F)c(F)cc2F)C1 1857620319 BWWBSUXEJDOCBR-FYJFLYSWSA-N 279.305 3.462 30 1 CGEF CC1=CC(Nc2cccc(F)c2)=N/C(=C2/C=CC=CC2=O)N1 100562913 UCGCGVQCPJIXFI-VKAVYKQESA-N 295.317 3.050 30 3 CGEF CNCCN=C1c2ccccc2[C@H]2C[C@H]2c2ccccc21 27087602 HFTQXFBRFZPMFQ-HDICACEKSA-N 276.383 3.328 30 1 CGEF CCC[C@]12CCC(=O)C(C)=C1c1ccc3n[nH]nc3c1C2 34018493 XUYAZLAZJDULPW-QGZVFWFLSA-N 281.359 3.437 30 1 CGEF CC#C[C@@]1(O)CC[C@@]2(C)c3ccc(O)cc3CC[C@@H]2C1 40892964 UKQSPRJRVOKNNC-ZTFGCOKTSA-N 270.372 3.151 30 1 CGEF CSc1nc(-c2ccc(C#N)cc2)c2cc[nH]c2n1 95579603 NUGJUEDHYDDIGS-UHFFFAOYSA-N 266.329 3.218 30 1 CGEF Cc1cc(Cl)ccc1C#Cc1nc2cccnc2[nH]1 587066352 ASWTZYJNXDYBCX-UHFFFAOYSA-N 267.719 3.320 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)c2nncn2c1 587912531 JSLGNOSKHYTLKH-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF CO/C(=N\C1CCCC1)[C@@H](O)c1c[nH]c2ccccc12 13147401 RACJGTVHLBUZGH-ROAZCBAYSA-N 272.348 3.189 30 3 CGEF C=C(C)[C@@H]1Cc2c(cc(O)c(C(=O)[C@@H](C)CC)c2O)O1 2356380031 OSZVUNAFZZWWGU-CABZTGNLSA-N 276.332 3.206 30 1 CGEF C/C(C#Cc1ccc(C)cc1)=C\CO/N=C1/CN2CC[C@H]1C2 27711764 XUFIACFPXOFBTM-YIPHZXMESA-N 294.398 3.001 30 1 CGEF COc1ccc([C@H]2CC=CC[C@H]2C#N)c(OC)c1OC 28770620 YMSJGHDALRIUAE-RYUDHWBXSA-N 273.332 3.286 30 1 CGEF CCCCC=CC=CC#CC#CC=CCOC(C)=O 2356513172 UYXINFSNTVKNPW-UHFFFAOYSA-N 256.345 3.415 30 1 CGEF C/C(C(=O)c1ccccc1)=C1/C(=O)Nc2ccccc21 71329586 IZHRWADDMAGVDU-PTNGSMBKSA-N 263.296 3.295 30 1 CGEF CCCCCCCCCCc1cn([C@H]2CCOC2=O)nn1 84727789 SQDRIXYVPGCFHY-HNNXBMFYSA-N 293.411 3.449 30 1 CGEF C#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2OC)c1 221166025 NWXZUDDEUWYRHJ-GZTJUZNOSA-N 280.283 3.335 30 1 CGEF N#C[C@@H]1CCC/C1=C(/F)CNCc1ccc(F)cc1 13611651 NREDMAXQKPQGQT-VCHHOEMESA-N 262.303 3.463 30 1 CGEF FC(F)(F)c1ccc(C(F)(F)F)c(/N=C2/NCCO2)c1 103193570 AQUJESDXUCEODH-UHFFFAOYSA-N 298.186 3.332 30 1 CGEF N#Cc1ccc(NC(=S)c2cnoc2C2CC2)cc1 26296296 MJXCLKUGHPLCQI-UHFFFAOYSA-N 269.329 3.211 30 1 CGEF O=C1C=CC(=O)C1=Cc1ccc(Cl)cc1Cl 49771694 STBDFWKKHLAONS-UHFFFAOYSA-N 253.084 3.085 30 1 CGEF CC(C)N1C=Nc2ccc3nc(C#N)sc3c2C1 49938326 GPEPWMHWABWQIU-UHFFFAOYSA-N 256.334 3.052 30 1 CGEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(OC)[C@@H]12 95558155 KBFSPVPOZNQSBP-RZLSGREXSA-N 262.349 3.010 30 1 CGEF C#C[C@]1(Cc2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587403135 KBDZZYRALGDIIR-IBGZPJMESA-N 291.350 3.157 30 1 CGEF C#Cc1cccc(/N=C(/NNc2ccccc2C)C(C)=O)c1 13473578 JLUUAFXZFDDLBC-UHFFFAOYSA-N 291.354 3.212 30 1 CGEF C[C@]12C=CC(=O)C=C1CC[C@H]1C[C@](C)(CO)CC[C@@H]12 169372890 XCQZFNGICWIWML-SJWGOKEGSA-N 260.377 3.267 30 1 CGEF N#Cc1ccc(Nc2ncc(-c3ccccc3)cn2)cn1 1857591026 XEROGGJQAKGSKJ-UHFFFAOYSA-N 273.299 3.154 30 1 CGEF CC(=O)C=C[C@@H]1[C@](C)(O)[C@H](O)C[C@@H]2C(C)(C)CCC[C@@]12C 2356527296 BQUAFPABUCARCY-INSJMTBZSA-N 294.435 3.096 30 1 CGEF CC(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H](C)[C@@H]21 2356535444 ZJSPOXKBWNFPHI-XHYYPMHDSA-N 274.316 3.361 30 1 CGEF CO[C@@H](C#N)[C@H](Oc1ccccc1)c1ccccc1 2356705489 PTKOHRQVNUOROL-JKSUJKDBSA-N 253.301 3.345 30 1 CGEF C=CCNc1nnc(-c2cccc3ccccc23)o1 36380708 VLGZJRJQRNPLHS-UHFFFAOYSA-N 251.289 3.488 30 1 CGEF CC#CC#CCCCC/C=C\C(=O)NC[C@@H](C)CC 146312416 HTEAEKZTQDWCBO-FIPLFPIMSA-N 259.393 3.292 30 1 CGEF C=C1CC/C=C(/COC(C)=O)C(=O)C[C@@H]2[C@H]1CC2(C)C 13483067 JDVSJWBIOCGFMX-VBUBNCOFSA-N 276.376 3.447 30 1 CGEF O=C(OC[C@H]1CC#CC=CC#CCC1)c1ccccc1 253712078 RVCOXNGEVQIPOR-INIZCTEOSA-N 264.324 3.207 30 1 CGEF Cn1c2ccc(F)cc2c2ccc3c(c21)C(=O)C=CC3=O 1643025 WZEIPRXRCWJHHE-UHFFFAOYSA-N 279.270 3.406 30 1 CGEF C=C1CCC(=O)C(COC(C)=O)=CC[C@@H]2[C@@H]1CC2(C)C 2356440215 SASAQHVEABIIIW-HUUCEWRRSA-N 276.376 3.447 30 1 CGEF Cc1cn2cc(C#N)cc2c(C#Cc2cccc(F)c2)n1 29125449 QAAJIHDSMRMZAV-UHFFFAOYSA-N 275.286 3.053 30 1 CGEF CCCCCCOc1ccc(C(=O)/C=C(\O)C(=O)O)cc1 261130072 KYVUNZDHLDKSAX-PTNGSMBKSA-N 292.331 3.355 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc2nc[nH]c2cn1 587913410 TUVRVVDOGSODIN-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccnc1N(C)C 587903720 XRDQICAXGIWHEA-UHFFFAOYSA-N 286.762 3.209 30 1 CGEF Cc1ccnc2c1CCN[C@@]2(CC#N)c1c(C)cccc1C 963069278 MBOBSCUXFNLLOY-IBGZPJMESA-N 291.398 3.310 30 1 CGEF Cc1cccc(C)c1NC(=O)/N=C1\CCCCCN1 169315627 CMNKNWQZLYYUBZ-UHFFFAOYSA-N 259.353 3.397 30 1 CGEF C#Cc1ccc(-n2nc3c(cnc4ccccc43)c2O)cc1 100841541 OXMWZFGGCVJCMA-UHFFFAOYSA-N 285.306 3.261 30 1 CGEF CC1(C)C=C(N2CCSC2=O)c2cc(C#N)ccc2O1 26277723 MNSOVDJFCRZPGP-UHFFFAOYSA-N 286.356 3.239 30 1 CGEF C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCCC(C)=C2[C@H]1O 2356573962 IAZFTGJFUYMIBY-NXNVCVFFSA-N 278.392 3.382 30 1 CGEF Cn1nc(C2CC2)cc1/C(CSc1ccccc1)=N/O 95571820 JUROFKFAVXCCQR-SAPNQHFASA-N 287.388 3.268 30 1 CGEF CCCCCCCOc1ccc(CC(=O)NO)cc1 95599227 ISBZLROIINRFHE-UHFFFAOYSA-N 265.353 3.084 30 1 CGEF Cc1ccc(/[N+]([O-])=C/c2ccc3c(c2)OCO3)cc1C 653788943 HEVPVSMGILDILO-MFOYZWKCSA-N 269.300 3.293 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccccc1CNO 587901540 HYANGYNCJXEQCJ-UHFFFAOYSA-N 287.746 3.227 30 1 CGEF O=C1C[C@]2(CC=CC=CC2=O)Oc2c1ccc1c2CCCC1 587523423 IQCAYPAFECILCQ-IBGZPJMESA-N 294.350 3.355 30 1 CGEF CCCc1c(O)ccc2c1O[C@](CC)(CC#N)CC2=O 587468561 JDHICNHOGFWNEM-MRXNPFEDSA-N 273.332 3.372 30 1 CGEF C=CCc1ccccc1OC[C@@H](O)CN(C(C)C)C(C)C 2477685 VQDZTASMHXQHTQ-KRWDZBQOSA-N 291.435 3.274 30 3 CGEF COc1cccc(/C=C/C(=O)c2ccccc2N)c1 27756849 HLACPUXQYWKWKR-MDZDMXLPSA-N 253.301 3.174 30 1 CGEF CC/N=C(\S)[C@]1(c2ccccn2)CCCS1 26734516 IMKRJJCKINOENQ-GFCCVEGCSA-N 252.408 3.152 30 1 CGEF CC(Nc1ccccc1N)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356730791 HWHNCCMCOLZUAA-BMIGLBTASA-N 256.349 3.200 30 1 CGEF C/C=C/C#CC#CC/C=C/CCCC[C@@H](O)CC(=O)OC 238782752 KKSHTUAUFAWTMU-XFDKVSPYSA-N 288.387 3.000 30 1 CGEF COc1ccc(Cl)cc1C#CCc1ccc(C#N)nc1 587898768 PVCKPMLHSCQDQT-UHFFFAOYSA-N 282.730 3.209 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C#N)ccc1F)O2 587381551 IUZOWYGVCXLGFG-MRXNPFEDSA-N 296.301 3.295 30 1 CGEF CCC(CC)(CCC#N)[C@H]1c2nn(C)cc2CCN1C 963953676 CDWHDHMGSJDWAW-OAHLLOKOSA-N 274.412 3.059 30 1 CGEF C=CC[C@@H](C(=C)C)S(=O)(=O)c1ccc(C)cc1 478242 RASUWTLNJHGDQM-AWEZNQCLSA-N 250.363 3.290 30 1 CGEF C=C1C[C@@H](CCCCCCC)O[C@@H]2OC(=O)C(OC)=C12 59259501 OVGQDGFOAJHWSI-MLGOLLRUSA-N 280.364 3.475 30 1 CGEF COC(=O)/C1=C\CC(C)(C)/C=C\C(=O)/C(C)=C/CC1 103563317 OPNKSPPKQUMBSL-IMOUXODCSA-N 262.349 3.368 30 1 CGEF biogenic,in-vitro N#Cc1ccc(-c2cc(/C=C3/CN4CCC3CC4)on2)cc1 26673013 NTGDQLIFBAUKTF-SXGWCWSVSA-N 291.354 3.322 30 1 CGEF CC=C(C)C(=O)Oc1ccc(OC)cc1[C@H]1O[C@@H]1C 2356759735 SRKAZFSLCLSHPY-YGRLFVJLSA-N 262.305 3.027 30 1 CGEF Oc1ccc(O)c(/C=N/Nc2nc3ccccc3s2)c1 299828219 HOFBQZUCMJCWAR-OVCLIPMQSA-N 285.328 3.154 30 1 CGEF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H]1C#N)CC2=O 587470656 VSMVHCBOLBOOJA-APPDUMDISA-N 285.343 3.372 30 1 CGEF C=CCn1ccc(-c2cc(Br)ccc2O)n1 1857558084 CXZRFFDSLOEZNT-UHFFFAOYSA-N 279.137 3.204 30 1 CGEF CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(OC)cc1 1857574764 BAIRIRHTCFZUKU-ZHACJKMWSA-N 289.375 3.083 30 1 CGEF COc1ccc(NN/C(=C/N=O)C(=O)c2ccccc2)cc1 5702851 KBGIAKPKXQSFET-RVDMUPIBSA-N 297.314 3.102 30 1 CGEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CCO 13459053 IILQILGCNGUUHT-GLJUWKHASA-N 296.414 3.272 30 1 CGEF CCCCCCC[C@H]1O[C@H]1CC#CC#C[C@@H](O)CC 14253968 WDZQEROINMBCOK-BBWFWOEESA-N 262.393 3.282 30 1 CGEF endogenous,in-man CCCn1c(N/C=C2\C=CC=CC2=O)nc2ccccc21 104033886 KGOWUKLJNWPSTH-OUKQBFOZSA-N 279.343 3.437 30 3 CGEF N#Cc1ccc(O)c(NC(=O)Nc2cccc(F)c2)c1 26659362 SZALHJWIVGRQLC-UHFFFAOYSA-N 271.251 3.047 30 1 CGEF C=CCN(C)[C@@H](C)Cn1c(=S)[nH]c2ccccc21 27628215 BGNJGAHPCJELIQ-NSHDSACASA-N 261.394 3.205 30 1 CGEF CCC(C)(C)/N=C(\NC#N)Nc1cc(Cl)cc(C#N)c1 26495282 KTKARWBHJYSBSR-UHFFFAOYSA-N 289.770 3.239 30 1 CGEF C=C[C@]1(C)C[C@H](O)[C@@](OC(C)=O)(C(C)C)C[C@@H]1C(=C)C 2356515360 MAEYHNLIMUMZET-TWMKSMIVSA-N 280.408 3.484 30 1 CGEF C[C@@H]1CCCc2c1nc(O)c(C#N)c2-c1cccn1C 299859890 GBYXAMCJROBBDS-SNVBAGLBSA-N 267.332 3.104 30 1 CGEF CCc1ncc(C#Cc2cc(Cl)ccc2OC)cn1 587907986 JIIKYEBTBSKWGK-UHFFFAOYSA-N 272.735 3.101 30 1 CGEF C=CCC(F)(F)c1ccc([C@H](C)[S@@](C)(=O)=NC#N)cn1 103197894 OAFRETJEXRDORT-WVDJIFEKSA-N 299.346 3.389 30 1 CGEF O=C(/C=C/c1ccc(O)cc1O)c1cc(Cl)ccc1O 34461662 ZMUKNIMFIUDCQJ-GORDUTHDSA-N 290.702 3.353 30 1 CGEF CC1=CC(=O)[C@@H](C(C)=Nc2ccccc2Cl)C(=O)O1 263591635 DYTDUQSKICCVIN-CYBMUJFWSA-N 277.707 3.078 30 3 CGEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C=O)n1 587916745 QPOQZTUHCIVULM-UHFFFAOYSA-N 289.693 3.095 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)nc1C 587903707 XMQXMJZOORRVLH-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF N#C[C@H]1C(=N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1F 169721870 CKMNPQNDGGLZRD-QMTHXVAHSA-N 284.290 3.064 30 1 CGEF CC(C)=NO[C@@H](C)CN1CCCc2nc(C)c(C)cc21 3964982 OWZIAVBZADURFF-ZDUSSCGKSA-N 275.396 3.252 30 1 CGEF O=C(/C=C/[C@@H](O)Cc1ccccc1)CCc1ccccc1 28861908 TYZZLIGGENRWEF-JKIKYLSZSA-N 280.367 3.348 30 1 CGEF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@]2(C)C=C(C(C)=O)O[C@@H]12 2356735771 PTWBEKWKZBAVAF-QOOGKBOQSA-N 292.375 3.172 30 1 CGEF Cc1cc(C)c(SCc2cc(C(=O)NO)no2)c(C)c1 28456231 FLCBXQHODWAFKS-UHFFFAOYSA-N 292.360 3.011 30 1 CGEF Cc1ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c1C 587190527 JRMKOHRLSJLMCS-UHFFFAOYSA-N 263.300 3.424 30 1 CGEF C=C(C(=O)c1ccc(-c2ccccc2)cc1)n1cncn1 29316396 SJLUISIQUMIWGM-UHFFFAOYSA-N 275.311 3.299 30 1 CGEF Cc1c(O)ccc(C(=O)/C=C/c2ccc(F)cc2)c1O 73198693 AZUUPLOXJIDWIG-XBXARRHUSA-N 272.275 3.441 30 1 CGEF C=C1CC[C@@H](O)C(C)(C)[C@@H]1CC/C(C)=C/C(=O)OC 49037013 NKICMFACZOJHJC-SNESEAJLSA-N 266.381 3.239 30 1 CGEF CN(CC[C@H](O)c1ccccc1)Cc1ccccc1C#N 299851427 GEYRSETUIVCSAL-SFHVURJKSA-N 280.371 3.114 30 1 CGEF C#Cc1cccc(-c2nc3cncc(Cl)c3[nH]2)c1 586880403 MSPZUPBMPPZCBH-UHFFFAOYSA-N 253.692 3.260 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C#N)c(C)c1 587909311 OOKSXPOMXNYASJ-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF C#Cc1cccc(-c2nc3cc(OC)cc(OC)c3[nH]2)c1 586881653 YNRNORSCWYNTOP-UHFFFAOYSA-N 278.311 3.228 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(NN)cc1 587906788 SRBOWBVOMFLVFY-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(CC(C)C)O2 587387244 OYOKRRJWWAZIIT-INIZCTEOSA-N 272.348 3.241 30 1 CGEF C/C(=N/Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2 13143955 YOSCHXBWQNRKNN-GRSHGNNSSA-N 294.314 3.128 30 1 CGEF CN(C)c1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1 13834206 ANUABCOACWDBIY-YCRREMRBSA-N 283.327 3.060 30 1 CGEF C[C@@H](C=O)CC[C@@H](O)CCCCCCCC=CC(=O)O 2356778284 QNJHWYSAKHZUJL-CABCVRRESA-N 284.396 3.334 30 1 CGEF C=CC(C)(C)c1c[nH]c2c(C[C@@H](O)C(C)(C)O)cccc12 85996202 CJERCEVQLPBXDE-OAHLLOKOSA-N 287.403 3.306 30 1 CGEF CCCCCCCCC[C@H]1C[C@@H](O)[C@H](C)C(=O)O1 238755987 ULHHGAYSTBULPP-MELADBBJSA-N 256.386 3.440 30 1 CGEF CC1=C(C)[N+](=O)C(=N[N]c2ccc(N(C)C)cc2)S1 377839558 FKFYWKRMSSXLRB-UHFFFAOYSA-N 276.365 3.037 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2nc(O)[nH]c12 587911278 CCMCYBXILHRVBK-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF N#Cc1cc(-c2nc3cc(Cl)cc(F)c3[nH]2)ccc1N 587249682 PUZHOGDFSIZDFL-UHFFFAOYSA-N 286.697 3.476 30 1 CGEF C#Cc1ccc(F)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587382623 SRPOUUDFBZMZFH-KRWDZBQOSA-N 295.313 3.404 30 1 CGEF CCOC(=O)C1=C(C)OC(=CC=Cc2ccccc2)C1=O 1857623225 GZQOXLMJMSNURP-UHFFFAOYSA-N 284.311 3.020 30 1 CGEF C=C1C(=O)C[C@]2(C)[C@H](OC(C)=O)[C@H]1[C@]1(C)CCC[C@@]12C 15265935 FPJFCLWCESSDLX-NNXHMXCWSA-N 276.376 3.280 30 1 CGEF C=C1C[C@@H](CCCCCCc2cccc(O)c2O)OC1=O 27713602 ARPJSJWDNCNSCU-CQSZACIVSA-N 290.359 3.463 30 1 CGEF C(#Cc1cn[nH]c1)CCN1CCC(Cc2ccccc2)CC1 26672825 ZHSYVBJQABBSPQ-UHFFFAOYSA-N 293.414 3.106 30 1 CGEF CC(=O)C=C1Nc2ccccc2NC(=O)[C@H]1c1ccccc1 2356852795 QTLHTHHOCBFPAW-KRWDZBQOSA-N 292.338 3.307 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2nc[nH]c2n1 587913147 IJUCSIOEWDNASY-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF C#Cc1ccccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587405835 NNFKGELPTJOMPN-QGZVFWFLSA-N 277.323 3.265 30 1 CGEF Cc1ccc(C)c2[nH]c(-c3cc(O)cc(C#N)c3)nc12 587190979 LZGOLCRIXGGYRF-UHFFFAOYSA-N 263.300 3.424 30 1 CGEF Nc1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)OC(=O)N2 5933657 VDIITAKKODSJCW-ZDUSSCGKSA-N 296.248 3.002 30 1 CGEF C=CC[C@@H](O)c1nc(C(=O)Nc2ccc(F)cc2)cs1 206056247 KGUGZPBDYOFDDN-GFCCVEGCSA-N 292.335 3.144 30 3 CGEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(C(C)C)cc1 2356300436 KOHUHINVXKURAU-YZGWKJHDSA-N 296.458 3.243 30 1 CGEF C#CCCCCCCCCCC=C1C(=O)O[C@H](C)[C@@H]1O 2356495656 ZOHSBTYPSYCTIC-ZBFHGGJFSA-N 278.392 3.363 30 1 CGEF CCCCCCCCCOc1ccc2nncn2n1 49793916 MRDHGFWDQMYZIQ-UHFFFAOYSA-N 262.357 3.254 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cn(CCC#N)nc1C 587909338 PDYDHWGAEXGWSW-UHFFFAOYSA-N 299.761 3.167 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc2cn[nH]c12 587911465 IGZJNWNHFHJUCJ-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF O=C1C=C(NCC2CCCCC2)C(=O)c2ccccc21 101154777 APKLSLPCCKQFQY-UHFFFAOYSA-N 269.344 3.119 30 1 CGEF COc1cc(OC)c2c(c1)O/C(=C\c1cccc(O)c1)C2=O 53293430 SCNQRHDLSSRVEK-CHHVJCJISA-N 298.294 3.026 30 1 CGEF C=C1C[C@H](OC(C)=O)C[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)C[C@H]12 2356460908 OJOSCHZULYOWHY-QVXJJGPISA-N 294.391 3.411 30 1 CGEF C=C[C@@H](O)C#CC#CC=CC(=O)CCCCCCC 2356497820 AFUQAPHNMDMRRM-MRXNPFEDSA-N 258.361 3.026 30 1 CGEF CC(NC(=O)CCc1ccccc1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356531267 UWKYXMTWURYDJA-KDOFPFPSSA-N 297.398 3.254 30 1 CGEF CC(=O)C=CC=C(C)C=C[C@]1(O)C(C)=CC(=O)CC1(C)C 2356586127 MIYVERRWVRMENF-SFHVURJKSA-N 288.387 3.311 30 1 CGEF CC(=O)C1=C(C)N=C(C)[C@@H](C(C)=O)[C@@H]1c1cccs1 136270279 JFXHIEJFYFHCNP-ZFWWWQNUSA-N 275.373 3.374 30 1 CGEF FC(F)(F)c1cc2nc(C#Cc3ccccc3)[nH]c2cn1 587953971 XYUDIOATSBARAM-UHFFFAOYSA-N 287.244 3.377 30 1 CGEF CC[C@H](S)[C@@H](C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587412478 ZGIKQVLGNLSSKH-FZZIBODNSA-N 279.405 3.256 30 1 CGEF N#Cc1cccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c12 587088388 MDQRCHUQSQXWDM-JTQLQIEISA-N 288.301 3.184 30 1 CGEF CCc1nn(C)cc1C#Cc1cc(Cl)ccc1OC 587909691 YVVOBDVSSVDPME-UHFFFAOYSA-N 274.751 3.044 30 1 CGEF CC#Cc1nc2c3cccnc3c3ncccc3c2[nH]1 587953899 VSQXAJKHUUNGDC-UHFFFAOYSA-N 258.284 3.031 30 1 CGEF Clc1cccc(-c2ccc(/C=N\n3cnnc3)o2)c1 51985 HHOKVDMSSMHCEJ-IDUWFGFVSA-N 272.695 3.074 30 1 CGEF C#CC#CC/C=C\CCCCCC(=O)NCC(C)C 14772018 HCEUPTTYCDQZJN-HJWRWDBZSA-N 259.393 3.292 30 1 CGEF O[C@@H](CC#CCOc1ccccc1)COCc1ccccc1 66136468 BUDOLGGPJNSWSK-SFHVURJKSA-N 296.366 3.037 30 1 CGEF C=C1CC[C@H](C)[C@]2(C)CC[C@](O)(C(C)C)[C@H](O)[C@H]12 2356654783 KDUBJQBWFTZYBO-QMHWVQJVSA-N 252.398 3.137 30 1 CGEF COc1cc(/C=C/C(C)=O)ccc1OCCCF 35050561 RSAYFTUGNKFWFE-SNAWJCMRSA-N 252.285 3.036 30 1 CGEF C=C(CN(C)C)c1nc2cc(C)cc(Br)c2[nH]1 587190178 HIQAKADIWLKEEK-UHFFFAOYSA-N 294.196 3.209 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C#N)s1)O2 587412481 ZGIXAXOJDXEVHF-INIZCTEOSA-N 298.367 3.391 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(Cl)nc(Cl)c2[nH]1 587257536 FCDAMXQEUHMVMZ-LLVKDONJSA-N 271.151 3.015 30 1 CGEF C=C1CC2=C(CCCN2CCC/C=C2\C=C(C)C(=O)O2)C1=O 14636760 SIAHQINCBBSLKV-MKMNVTDBSA-N 299.370 3.033 30 1 CGEF endogenous,in-man CCOC(=O)[C@]1(CCCCCc2ccccc2)CO1 1853743 NMLJNUQEDFUFOS-INIZCTEOSA-N 262.349 3.122 30 1 CGEF CC1=C(C=C[C@]2(C)CCC(=O)O2)C(C)(C)CCC1=O 2356764355 CCYRLEPYXAAIJA-MRXNPFEDSA-N 262.349 3.344 30 1 CGEF O=C1C=C2OC=C(c3ccccc3)c3cccc(c32)C1=O 72108602 WJKSVJHVJCCGTC-UHFFFAOYSA-N 274.275 3.212 30 1 CGEF Cc1cc(=O)oc2cc(/N=C/c3ccc(O)cc3O)ccc12 299870375 WEALPBWASYLNRI-GIJQJNRQSA-N 295.294 3.263 30 1 CGEF CC=CC1=C(C)C2=CC(=O)[C@@](C)(CC)[C@H](O)C2=CO1 2356448135 QBKGXFXFUVDEMN-HZPDHXFCSA-N 260.333 3.037 30 1 CGEF CC1(C)CCC[C@]2(C)[C@@H](c3ccoc3)C(=O)[C@@H]3O[C@]312 6032082 AZKOQQKZUKXDQR-DDUYRFODSA-N 260.333 3.300 30 1 CGEF C#CCc1c(Cl)cc(N/C=N/OCC#N)cc1Cl 103180361 XZSCQFPKKMWTBR-UHFFFAOYSA-N 282.130 3.064 30 1 CGEF Cc1ccc2c(c1C)NC(=O)C/C(=C1/C=CC=CC1=O)N2 104017504 NQNZELSGOZDHKC-WYMLVPIESA-N 280.327 3.007 30 3 CGEF CC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@@H](C)CCCC1(C)C 2356795148 IJHWJCCEJGPWCM-GTNSWQLSSA-N 274.360 3.344 30 1 CGEF O=C(/C=C\Nc1ncccc1C(F)(F)F)c1ccccn1 1911577763 DAMSKNHHRIKEGO-TWGQIWQCSA-N 293.248 3.304 30 1 CGEF C=C1c2[nH]c3ccccc3c2CN2CC[C@@H]1[C@]1(C2)O[C@H]1C 238762257 NRYJBXGLXWQQFV-XLWVJDPXSA-N 280.371 3.174 30 1 CGEF N#Cc1c(-c2ccc(O)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587646823 KUJJKPOJTHQFTF-UHFFFAOYSA-N 279.255 3.320 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@H](O)C2 587907088 DPMCDFCQQZKJNC-QGZVFWFLSA-N 298.769 3.208 30 1 CGEF O=[N+]([O-])c1ccc(N/N=C\C=C\c2ccco2)cc1 12725825 SBGFKMDCSDBRGL-SXYSDTQUSA-N 257.249 3.299 30 1 CGEF O=C1Nc2cc(Cl)ccc2/C1=C1/Nc2ccccc2C1=O 100374823 RQUNCZOQHGWKLJ-YPKPFQOOSA-N 296.713 3.312 30 1 CGEF O=C(CCCCn1c2ccccc2c2ccccc21)NO 115007962 AQDDIRQJXQPFCW-UHFFFAOYSA-N 282.343 3.470 30 1 CGEF COc1ccc(C=CC(=O)c2ccc(O)c(C)c2O)cc1 2356436559 QEUBKBYPWLMSFQ-UHFFFAOYSA-N 284.311 3.311 30 1 CGEF CC(C=CC1=C(C)CCCC1(C)C)=NNC(N)=S 2356639171 HIWGVXBHBZVTTC-UHFFFAOYSA-N 265.426 3.278 30 1 CGEF CC(C)=CCOc1cccc2c1C(=O)C=C(C)C2=O 238753431 NUDVCUNUKTWNLB-UHFFFAOYSA-N 256.301 3.357 30 1 CGEF C=C(CN(C)C)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587190206 IMQHFKQTIGHILF-UHFFFAOYSA-N 287.260 3.296 30 1 CGEF C[C@]12C=CC(=O)C=C1CC[C@H]1C[C@](C)(C=O)CC[C@H]12 169335262 XFDLZKMDVPATED-DXEWXGHRSA-N 258.361 3.473 30 1 CGEF Oc1nc2cc(/N=C/c3c(O)[nH]c4ccccc34)ccc2[nH]1 100992760 MOONDQKIASIDGX-CAOOACKPSA-N 292.298 3.206 30 1 CGEF C=CCN1CC[C@@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C 100796850 BFBYDBZWQSOCRK-WMZOPIPTSA-N 271.404 3.493 30 1 CGEF CCCC[C@@H](O)C=CC(=O)CCc1ccc(O)c(OC)c1 2356528271 SEWFXECKZBLANJ-CQSZACIVSA-N 292.375 3.010 30 1 CGEF C#C[C@@H](O)[C@]1(C)CC[C@@H]2c3ccc(O)cc3CC[C@H]2C1 26396369 PGUHDYUGHBUNJJ-VIBAHUMZSA-N 270.372 3.223 30 1 CGEF CC(C)COc1ncccc1/C(=N/O)N1[C@H](C)CC[C@H]1C 72101437 QEKSLLACGSAZBS-WFDFJMSYSA-N 291.395 3.125 30 1 CGEF CN(C)C[C@@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12 38438382 RXJIAQGHWRMBEZ-KBPBESRZSA-N 267.376 3.485 30 1 CGEF COc1ccccc1[C@@H]1C(C(C)=O)=C(C)Nc2n[nH]c(C)c21 95873087 MNBUFNICMQKMAJ-MRXNPFEDSA-N 297.358 3.147 30 1 CGEF CCn1c(Nc2ccccc2C#N)nc2ccsc2c1=O 299820104 FSHLSXKQTBBNKX-UHFFFAOYSA-N 296.355 3.093 30 1 CGEF C#Cc1ccccc1[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404936 HQWFKBYQSGHFCR-IBGZPJMESA-N 291.350 3.439 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(F)c1C=O 587917931 WDNYWEKTYNVDPB-UHFFFAOYSA-N 289.693 3.095 30 1 CGEF COc1ccc(Cl)cc1C#Cc1coc(C=O)c1 587910269 SLJSDFWJYGJWBG-UHFFFAOYSA-N 260.676 3.154 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc(SC)n1 587919515 PPKFQTUSIREYDG-UHFFFAOYSA-N 290.775 3.260 30 1 CGEF COc1cc2c3c(c1)O[C@H](c1ccc(C#N)s1)[C@@H](C2)C3=O 587453331 RSQWRGPVMDIUAK-ZBEGNZNMSA-N 297.335 3.117 30 1 CGEF C=C(C)C[C@@H](OCN1C=CN(C)C1=CN=O)C(=C)C 1857539885 VFHDYZMLOQOABY-CYBMUJFWSA-N 263.341 3.155 30 1 CGEF CCS/C(N)=N/c1ccc(OC(F)(F)F)cc1 13762669 LDRUFSWQOURAKN-UHFFFAOYSA-N 264.272 3.285 30 1 CGEF C/C(=C\[C@H](C)/C=C/C(=O)O)C(=O)c1ccc(N(C)C)cc1 169727633 NSLBQSZQBMEQNY-LSSUCPAZSA-N 287.359 3.159 30 1 CGEF C/C=C1/C(=O)/C(=C(/O)[C@@H](C)CCCCCC)C(=O)N1C 101673005 APZNPXHLBRZDMY-PKUPGTLJSA-N 279.380 3.350 30 1 CGEF O=C1C(C2=NN[C@H](c3ccccc3)C2)=C(O)c2ccccc21 249504 BFWXLNOWOOVMTC-AWEZNQCLSA-N 290.322 3.243 30 1 CGEF biogenic N#Cc1cc2nc(-c3ncccc3Cl)[nH]c2cc1C#N 587065269 MZXCTSPQIWPMOV-UHFFFAOYSA-N 279.690 3.022 30 1 CGEF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)C#N)CC2=O 587470310 RYFVCHUBFPRKOL-MGPLVRAMSA-N 273.332 3.228 30 1 CGEF COc1cccc(-c2cs/c(=N\N=C\c3ccco3)[nH]2)c1 58574899 JQIYZTZAJATACS-CXUHLZMHSA-N 299.355 3.280 30 1 CGEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(C)=O)C[C@@H]12 102313000 DPXBPEOSQDXEQD-YXXPDWHBSA-N 290.359 3.092 30 1 CGEF COc1ccc2c(N/N=C\c3cccnc3)ccnc2c1 64585836 SSIYLSLDYOKJLM-ODLFYWEKSA-N 278.315 3.084 30 1 CGEF CC=C(C)C(=O)[C@H]1C[C@H]2C[C@@H](C(=O)C(C)=CC)[C@@H](C1)N2C 2356607528 LIXXIPLEGUWUFM-CAOSSQGBSA-N 289.419 3.156 30 1 CGEF C=C[C@@H](O)/C=C/C#C[C@H](O)/C=C/CCCCCCC 85831962 LCHMNLCUPRABCV-JDBNZFPXSA-N 262.393 3.371 30 1 CGEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1cnc(CC#N)s1 587920739 MRXOPQCGENHFCU-UHFFFAOYSA-N 288.759 3.271 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C(N)=O)cc1C 587899771 DMQBDNMXSNABAP-UHFFFAOYSA-N 299.757 3.156 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncc(C)cc1N 587910621 KOQVXOWOMKPBFR-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF Cc1cncc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c12 587192255 XNDDBVGIJHLVQL-LLVKDONJSA-N 278.315 3.278 30 1 CGEF CCOc1cc(-c2cccc(F)c2)nn1C[C@@H](C)C#N 587871297 FFLILBSNJOSAIN-NSHDSACASA-N 273.311 3.248 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(C=O)c1O 587899697 FVQCXCMHSHOFFZ-UHFFFAOYSA-N 286.714 3.267 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c(N)c1 587903770 PBUOGZLKMMMUIX-UHFFFAOYSA-N 286.762 3.221 30 1 CGEF Cc1nc2ccccc2n1/N=C\c1ccc([N+](=O)[O-])s1 13110319 RBCPBVNYTIFDIR-ZSOIEALJSA-N 286.316 3.197 30 1 CGEF CCCCc1cnc(C(=O)/C=C/c2ccccc2O)cn1 6380017 IXODMMTUVWZWER-MDZDMXLPSA-N 282.343 3.421 30 1 CGEF COC(=O)[C@@H]1O[C@]1(C)CCC=C(C)CC[C@H]1OC1(C)C 2356366749 PNZGAJXFVAMMGM-DVOMOZLQSA-N 282.380 3.001 30 1 CGEF CCC[C@H](C)COC1=CC(=O)C(=O)c2ccccc21 27657779 CERLRFKUEHYHOV-NSHDSACASA-N 258.317 3.246 30 1 CGEF CC[C@@H](C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1 38153633 AQJKAHQHXCHLRJ-CQSZACIVSA-N 269.344 3.380 30 1 CGEF CCCCCCCCC/C=C1/C(=O)O[C@@](C)(OC)[C@@H]1O 49881441 HYRMWBVOZFMSIF-WSGWYYKGSA-N 284.396 3.334 30 1 CGEF CC1=C(O)C2=C(O[C@@H](c3ccccc3)CC2=O)C(C)(C)C1=O 141458671 CLTODYVARKMPCT-CYBMUJFWSA-N 298.338 3.412 30 1 CGEF N#Cc1cccc2nc(CCc3ccccc3F)[nH]c12 587150454 QMORZDRDAFFCMQ-UHFFFAOYSA-N 265.291 3.359 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C#N)s1)O2 587412482 ZGIXAXOJDXEVHF-MRXNPFEDSA-N 298.367 3.391 30 1 CGEF O=C1Nc2cccc(F)c2[C@@](C#CC2CC2)(C(F)(F)F)N1 6567297 VPLLJIUFAJVSBV-ZDUSSCGKSA-N 298.239 3.132 30 1 CGEF COC(=O)C(C)=C1C[C@]2(C)C(=CC1=O)CCC[C@H]2C 2356600769 YDUXRLWUHAYUAW-HWPZZCPQSA-N 262.349 3.201 30 1 CGEF COc1ccc(CNC(C)=C2C(=O)C[C@H]3[C@@H]2C3(C)C)cc1 2356736618 AQWGWMZCVZFNSU-YOEHRIQHSA-N 285.387 3.304 30 1 CGEF O=C1/C(=C/c2cccs2)CNC/C1=C\c1cccs1 39326814 HAMFEFSJOFWARR-MKICQXMISA-N 287.409 3.449 30 1 CGEF COc1cccc(/C=C2\Oc3ccccc3C2=O)c1OC 217873300 YPCAFRBKJPAXEZ-GDNBJRDFSA-N 282.295 3.320 30 1 CGEF C[C@@]12CC[C@H]3C[C@@]1(C#N)N(C(=O)c1ccccc1)C[C@]32C 136442101 YHAUHMFUJLMLCC-RANZSIQMSA-N 280.371 3.231 30 1 CGEF N#Cc1ccc([C@](O)(C2CC2)C(F)(F)F)cc1Cl 653885996 RSHRRURAGJEAOC-LLVKDONJSA-N 275.657 3.372 30 1 CGEF N#Cc1cc2nc(COc3ccc(F)cc3)[nH]c2cc1C#N 587169569 ZLRVQBNDXKQQCJ-UHFFFAOYSA-N 292.273 3.024 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnccc1C#N 587910221 PHIJCTQAOIUBGC-UHFFFAOYSA-N 268.703 3.015 30 1 CGEF C#Cc1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587406421 QUVIJGOQTRDGTR-KRWDZBQOSA-N 277.323 3.265 30 1 CGEF C[C@]12CCCC(=O)[C@H]1CCC(=Cc1ccco1)C2=O 1857626418 GOUKRNDHUMHFTR-CJNGLKHVSA-N 258.317 3.401 30 1 CGEF Cc1ccccc1C(=O)/C=C/c1ccc([N+](=O)[O-])o1 1772651288 XHBGBVFPRGHTBU-SOFGYWHQSA-N 257.245 3.392 30 1 CGEF Cc1cc[n+](CC(=O)c2ccc3c(c2)CCCC3)cc1 45315165 DBEKVFTYZIFOCI-UHFFFAOYSA-N 266.364 3.044 30 1 CGEF Cc1nn(C)c(C(=O)c2coc3cc(C#N)ccc23)c1Cl 587278246 KVDRKZWGPJPEKP-UHFFFAOYSA-N 299.717 3.231 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1 587906274 XJXZGMNUPNAPFJ-UHFFFAOYSA-N 286.714 3.447 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(O)n[nH]c1C1CC1 587903634 LKEROTQWAYWJRY-UHFFFAOYSA-N 288.734 3.055 30 1 CGEF C=CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C 13835871 CJSCRZQGMXCHFS-BVGQSLNGSA-N 271.404 3.493 30 1 CGEF C[C@@H]1CC/C(=N/Nc2nc(-c3ccccc3)cc(=O)[nH]2)C1 169338790 FVSOLMZTVGFFCB-ZNCULLJESA-N 282.347 3.025 30 1 CGEF C[C@](C#N)(Cc1ccc(O)cc1)c1ccc(O)cc1 13470334 GWZQYZICYXDPFF-MRXNPFEDSA-N 253.301 3.122 30 1 CGEF CC1=CC(=O)/C(=C(/C)Nc2ccccc2Cl)C(=O)O1 103171308 HGKAKXDSSCFSLW-UKTHLTGXSA-N 277.707 3.056 30 1 CGEF CC1=C(O)[C@@](C)(Cc2ccc(F)cc2)SC1=O 101074625 RUJYFWILENXZAO-CYBMUJFWSA-N 252.310 3.232 30 1 CGEF CC1=C(C)C(=O)C(=C(O)/C=C/c2ccccc2)C1=O 101415578 HJKOZOPYIWBVAL-CMDGGOBGSA-N 254.285 3.000 30 1 CGEF CCCCCCCCCC=C1C(=O)O[C@H](C)[C@@H]1O 2356508126 QSSHGBYNUZHOCF-OCCSQVGLSA-N 254.370 3.360 30 1 CGEF CC(=O)Nc1ccc(C2=CC(=O)CC(C)(C)C2)cc1 36389286 JFDWVFQTYIRDLK-UHFFFAOYSA-N 257.333 3.418 30 3 CGEF CCOc1ccc2c(N/N=C/c3ccncc3)ccnc2c1 42923264 SILDEUFEGIYQKJ-UDWIEESQSA-N 292.342 3.475 30 1 CGEF C=COC(=O)N1c2cccc(C)c2C(=O)C[C@H]1C=C 40865831 LYRVCPZGKSQOOF-LLVKDONJSA-N 257.289 3.223 30 1 CGEF C#C/C=C\[C@@H]1[C@H](O)CCC[C@]12CCC[C@@H](CCCC#C)N2 238741245 CMFZDHBDAODUDL-YUILZYNQSA-N 285.431 3.021 30 1 CGEF C#CCN(C)CC(=C)c1ccc(Br)cc1 299854162 VGAVRIZPSKIXJH-UHFFFAOYSA-N 264.166 3.027 30 1 CGEF O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc(O)c1 6534964 COJCBVVHBVEQGB-GQCTYLIASA-N 268.268 3.017 30 1 CGEF COC1=C/C(=N/Nc2ccc3ccccc3c2)C=CC1=O 12725823 SRGKFZRLRPQJTG-XDJHFCHBSA-N 278.311 3.277 30 3 CGEF Oc1ccc(C/C=N/c2cc(O)c3cccnc3c2O)cc1 169730511 OLIMJEFFQXVBSS-GIJQJNRQSA-N 294.310 3.297 30 1 CGEF N#Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1 13743559 GAYXQEZJMDLSKC-UHFFFAOYSA-N 283.290 3.227 30 1 CGEF CCCCC(=O)/C=C(C)/C=C/CCC(=O)N1CCCC1=O 103244157 SHWIXYZQCHEFEH-SEYMNPNRSA-N 291.391 3.177 30 1 CGEF C#CC[C@H]1CCCc2ccc(OC(=O)N(C)C)cc21 27621044 XSFXVFBRSREQBM-LBPRGKRZSA-N 257.333 3.190 30 1 CGEF C=C(C)c1ccc([C@H]2C[C@@H]3CC[C@H]([C@@H]2C(=O)OC)N3C)cc1 27317484 MJWJZYIEKUODDB-BSDSXHPESA-N 299.414 3.459 30 1 CGEF CC(C)/C=C/[C@H]1O[C@]1(C)[C@H]1CC[C@](C)(NC=O)CC1 238761431 CJVHVFJLELPPSK-SGHXOQGUSA-N 265.397 3.051 30 1 CGEF CC(=O)/C=C/[C@@H]1[C@](C)(O)[C@H](O)C[C@H]2C(C)(C)CCC[C@]21C 257389177 BQUAFPABUCARCY-NLTZAVSRSA-N 294.435 3.096 30 1 CGEF endogenous,in-man COc1nccc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c12 587965600 NSVWHXGXCNTQLR-FPLPWBNLSA-N 293.326 3.171 30 1 CGEF C#Cc1cccc(-c2nc3cc(Cl)ncc3[nH]2)c1 586881610 YMNWPPHNQMDCJS-UHFFFAOYSA-N 253.692 3.260 30 1 CGEF C[C@H]1CC(=O)C2=CCCC3(SCCCS3)[C@@H]2[C@H]1CO 5812848 VGIPSDFQKHCMNK-JKOKRWQUSA-N 298.473 3.107 30 1 CGEF CCCCc1cc(C2=NO[C@H](C#N)C2)c(Cl)[nH]1 169729452 VZDFBKYNOAJQIX-VIFPVBQESA-N 251.717 3.027 30 1 CGEF C=C[C@H]1CC[C@H](O)[C@H](N(C)C(=S)Nc2ccccc2)C1 4116763 DJHLMCRMGSKBHE-CFVMTHIKSA-N 290.432 3.031 30 1 CGEF C#CCO/N=C/COc1ccc(Cc2ccccc2)cc1 103289286 VSFGSJMNPXPMSA-XDHOZWIPSA-N 279.339 3.292 30 1 CGEF N#CC(/N=N\c1ccccc1O)=N/Nc1ccccc1O 102944215 AOBOENGQFGWLIJ-YNYPCVJTSA-N 281.275 3.131 30 1 CGEF C[C@H]1Oc2ccc(C#N)cc2N(Cc2cccc(F)c2)C1=O 61907187 DZPMVGUWGKTCQC-LLVKDONJSA-N 296.301 3.011 30 3 CGEF CC1=C(c2ccc(O)cc2)C(=O)c2ccc(O)cc21 28475391 IOAPPLGKQYAVIJ-UHFFFAOYSA-N 252.269 3.225 30 1 CGEF CCCCCCCc1[nH]c2ccccc2c(=O)c1C(N)=O 137371733 RWVGSWQGFMGSIA-UHFFFAOYSA-N 286.375 3.140 30 1 CGEF CCOC(=O)c1csc(NN=C2CCCCC2)n1 43072716 MWPUHYJQTZKHCH-UHFFFAOYSA-N 267.354 3.052 30 1 CGEF C=CCN1[C@H](C)C[C@@]2(C)C[C@@H]1Cc1ccc(O)cc12 40375110 IXUZILCGFSCJRF-IFIJOSMWSA-N 257.377 3.245 30 1 CGEF C=CC[C@@]1(O)C=CC[C@H]2[C@@H]3[C@H]4[C@@H]3[C@H](OC(C)(C)C)[C@H]2[C@@H]41 299813123 VYCVHKJEURGJOS-VKARIFSFSA-N 274.404 3.175 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](C#N)c1cccs1)O2 587411511 CSMHQSWLYKDEDC-SMDDNHRTSA-N 298.367 3.280 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(O)c(N)cc1F 587915946 XKWDFASMWRMTIL-UHFFFAOYSA-N 291.709 3.175 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(N)c1C=O 587899336 BJGYSZQOMZHKOE-UHFFFAOYSA-N 285.730 3.143 30 1 CGEF CCCCOc1ccc(NC(=O)c2ccccn2)cc1C#N 1857634264 FNUQPXUDCVHFMW-UHFFFAOYSA-N 295.342 3.384 30 1 CGEF CC1(C)C[C@H]2[C@@H]1CC[C@]1(C)O[C@H]1CC[C@H]2C(=O)O 2356435481 DMOOLKYASOPWDE-KLFGWDPYSA-N 252.354 3.081 30 1 CGEF CC(=O)C=C[C@@H]1[C@](C)(O)[C@H](O)C[C@H]2C(C)(C)CCC[C@]21C 2356527295 BQUAFPABUCARCY-HITLURFISA-N 294.435 3.096 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc([N+](=O)[O-])c1 587909970 FQJCDTNQPAVIOG-UHFFFAOYSA-N 288.690 3.052 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(N)c1Cl 587908410 UPCMVFUDUFWVRT-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF COc1ccc(Cl)cc1C#Cc1[nH]nc2c(N)cccc12 587912317 LMHYFQPOIVALHN-UHFFFAOYSA-N 297.745 3.207 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](N)N=O)o1 587912839 ZFFCWWWTTWUXNK-AWEZNQCLSA-N 290.706 3.065 30 1 CGEF Cc1ccc2c(c1)oc(=O)c1c3c(ccc12)C(=O)C=CC3=O 1772614115 FBDWKRWZSBEXHS-UHFFFAOYSA-N 290.274 3.190 30 1 CGEF C(=N/Nc1nncc2ccccc12)\c1ccc2c(c1)CCO2 54864791 RTNVUTVIMJUCHT-VCHYOVAHSA-N 290.326 3.011 30 1 CGEF C#CC=CCCCCCCCC=C1C(=O)O[C@H](C)[C@@H]1O 2356532021 DWAMNBGASIBTHN-ZBFHGGJFSA-N 276.376 3.139 30 1 CGEF C=C1C[C@]2(OC)OC(=O)C(C)=C2C[C@@H]2C(=C)CC[C@H]12 2356797419 NXCFHBUZQKUKJH-IOASZLSFSA-N 260.333 3.135 30 1 CGEF COC(=O)/C=C1/CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O 73386556 CJQOKVDQHHONIF-USYVDOKNSA-N 264.365 3.281 30 1 CGEF CCOc1cccc2nc(C#Cc3cccnc3)ccc12 95592364 KRFRKXIFGSUFHA-UHFFFAOYSA-N 274.323 3.428 30 1 CGEF N#Cc1cc(-c2nc3ccc4ncccc4c3[nH]2)ccc1N 587248975 GUWCQNGRGAZGRZ-UHFFFAOYSA-N 285.310 3.232 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)cn2ncnc12 587912280 KEVLAPHLFAYHQV-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF O=C(O)C(=O)/C=C(\O)c1ccc(C2CCCCC2)cc1 100763669 JVAZYWSCAFIAMM-UVTDQMKNSA-N 274.316 3.287 30 1 CGEF CC(=O)/C=C/[C@@H]1[C@@](C)(O)[C@@H](O)C[C@@H]2C(C)(C)CCC[C@@]12C 100781170 BQUAFPABUCARCY-XXQRAUKMSA-N 294.435 3.096 30 1 CGEF endogenous,in-man CO[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)cc1 103179358 OOLUEKBHWUULLI-OCCSQVGLSA-N 294.782 3.287 30 1 CGEF C=C(C)c1ccc2ccn(CCN3CCCN(C)CC3)c2c1 22939935 QGVPOPICVQQTLT-UHFFFAOYSA-N 297.446 3.312 30 1 CGEF CC(=NO)c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 254045317 HLGPTVACOOFNMW-UHFFFAOYSA-N 268.272 3.364 30 3 CGEF Cc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1F 587188643 SJUFMOGUKRSSMA-UHFFFAOYSA-N 267.263 3.255 30 1 CGEF C#Cc1cccc(-c2nc3ccc(C(=O)OCC)cc3[nH]2)c1 586880497 NHGKMFGBKVIDBD-UHFFFAOYSA-N 290.322 3.388 30 1 CGEF Cc1cccc2nc(COc3ccc(C#N)cc3)[nH]c12 587190006 HCDGMZJCNHLCPT-UHFFFAOYSA-N 263.300 3.322 30 1 CGEF COc1cc2c3c(c1)O[C@@H](c1ccc(C#N)s1)[C@@H](C2)C3=O 587453320 RSQWRGPVMDIUAK-MEDUHNTESA-N 297.335 3.117 30 1 CGEF COC(=O)C[C@H]1CCC(=O)C1=C[C@H](C)c1ccccc1 1857648791 UGOBNSAXEINFQS-GXTWGEPZSA-N 272.344 3.259 30 1 CGEF CC(=O)C1=C[C@@]23C[C@@H](C1)CN2CCc1c3[nH]c2ccccc12 169374454 RIZDDRXJJMJQIS-BFUOFWGJSA-N 292.382 3.160 30 1 CGEF CC(NCCc1ccc(F)cc1)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356737350 KWTRSQHEVPSTKM-WMLDXEAASA-N 287.378 3.477 30 1 CGEF O=C(/C=C/c1ccccc1)C[C@H](O)c1ccccc1 36374021 VEDSJBNQWQAJJE-FLVLSHQESA-N 252.313 3.393 30 1 CGEF COc1cc(C#C/C=C/COc2ccc(O)cc2)ccc1O 36376038 CFTKDOICDIITEC-DUXPYHPUSA-N 296.322 3.093 30 1 CGEF biogenic,in-vitro N#Cc1cc2c(N)c(-c3ccccc3)c(=O)[nH]c2cc1Cl 40767100 UOPNYVZIXYKEFV-UHFFFAOYSA-N 295.729 3.302 30 1 CGEF Cc1ccc(S(=O)(=O)OC[C@]23CC[C@@H](C2)[C@@H]2C[C@@H]23)cc1 195501262 XGWQFTMPQGPTQI-TUUVXOQKSA-N 292.400 3.137 30 1 CGEF N#Cc1cc(-c2ccccc2)n(-c2nc3ccccc3[nH]2)c1N 95559891 RAMCUNLKNLDCMS-UHFFFAOYSA-N 299.337 3.474 30 1 CGEF CON/C=C\C(=O)c1ccc(Oc2ccccc2)cc1 957682768 VBTDXCNQSKORAI-QXMHVHEDSA-N 269.300 3.326 30 1 CGEF CCCCCCCCNc1nc(O)nc(O)c1N=O 1857562126 YDRCUCXLWRJFJU-UHFFFAOYSA-N 268.317 3.058 30 1 CGEF C=C[C@@](C)(O)CC=C[C@@](C)(O)CC=CC(C)(C)OCC 2356410000 YYWZMACVMSQXBX-SJORKVTESA-N 282.424 3.382 30 1 CGEF C=CCN(CC=C)C(=S)N/N=C\c1ccc(Cl)cc1 103224009 XIGAKLPLBRPZPG-WJDWOHSUSA-N 293.823 3.222 30 1 CGEF CC(C)C=C[C@@H]1O[C@@]1(C)C1CCC(C)(NC=O)CC1 2356492753 CJVHVFJLELPPSK-GRAKBVBRSA-N 265.397 3.051 30 1 CGEF O=C(/C=C/c1cc(=O)oc2cc(O)ccc12)c1ccccc1 64548762 HHQJGNPKZGDBEQ-RMKNXTFCSA-N 292.290 3.395 30 1 CGEF COc1cccc2c1C(=O)C(Oc1ccc(F)cc1)=CC2=O 473111470 ZSCAJHOYNMMGGS-UHFFFAOYSA-N 298.269 3.176 30 1 CGEF N#Cc1cc(-c2nc3cc(F)c(F)c(F)c3[nH]2)ccc1N 587250134 UJJYEWZTWYIUMW-UHFFFAOYSA-N 288.232 3.101 30 1 CGEF Cc1ccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1C#N 587187744 KCGLIVOHLYDEFH-UHFFFAOYSA-N 278.271 3.318 30 1 CGEF C=C1CCCC(C)(C)[C@@H]1[C@H]1O[C@@H]1C(C)=CC(=O)O 2356370098 WXSWBWVLEUINTC-BFHYXJOUSA-N 250.338 3.167 30 1 CGEF CCO/N=C/Nc1cc(Cl)c(OCOC)c(Cl)c1 103183330 GXICOFUBQRUEBF-UHFFFAOYSA-N 293.150 3.368 30 1 CGEF CN1CCC/C1=N\C(=O)Nc1cccc(Br)c1 33956579 LTIWRGIXSRDVKN-RVDMUPIBSA-N 296.168 3.105 30 1 CGEF N#Cc1ccc([C@@H](c2cccc3[nH]ccc23)n2cncn2)cc1 40395551 BCRRIKIKOULTLC-SFHVURJKSA-N 299.337 3.269 30 1 CGEF C=C1CC/C(OC(C)=O)=C(/C)CC[C@@H](C(C)(C)O)CC1=O 15254901 IULUGGNZUILXOI-RGHBXIHOSA-N 294.391 3.300 30 1 CGEF endogenous,in-man COc1ccc(OC)c(C(=O)/C=C/c2ccccc2O)c1 8207288 JQRMLCLDDXKETE-VQHVLOKHSA-N 284.311 3.306 30 1 CGEF C=C[C@@H]1OC(c2ccc(Oc3ccccc3)cc2)=N[C@H]1CO 28386736 CIXLOBUCXQISAF-IRXDYDNUSA-N 295.338 3.171 30 1 CGEF C#C[C@H](c1ccc(O)cc1)[C@@H](C#C)c1ccc(O)cc1 27428430 SNPIZVSBDKYJEJ-HDICACEKSA-N 262.308 3.232 30 1 CGEF Cn1c(N/C=C2\C=C(Cl)C=CC2=O)nc2ccccc21 104030680 OLGFSQUXGCLBIM-MDZDMXLPSA-N 285.734 3.131 30 3 CGEF N#Cc1cc(N)ccc1-c1nc2ccccc2s1 27079001 QRRHRIGKKSSBLI-UHFFFAOYSA-N 251.314 3.417 30 1 CGEF CCCCCCCCCC[C@H](O)[C@H]1O[C@]12C=CC(=O)O2 2356721806 OVCKEBNEXYHPRC-NUEKZKHPSA-N 282.380 3.086 30 1 CGEF C[C@H]1CC(=O)C2=C(C1)N1CCc3ccccc3[C@@H]1CC2=NO 2356735635 AEWFBYKASNEEOD-ABAIWWIYSA-N 296.370 3.073 30 1 CGEF CCC[C@H](O)CC(=O)/C=C/c1ccc(F)c(F)c1 1911572726 JQTMITRGNHRMFT-MALLOTDXSA-N 254.276 3.098 30 1 CGEF CC#Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587953836 ULNQIQNHMSKBSP-UHFFFAOYSA-N 274.629 3.486 30 1 CGEF C#CCC1(c2nc3cc([N+](=O)[O-])cnc3[nH]2)CCCCC1 586880167 ZQLCVVNINJDCSQ-UHFFFAOYSA-N 284.319 3.091 30 1 CGEF CO/C(O)=C(\C=N\c1cccc2ccccc12)[N+](=O)[O-] 102740259 KEDGGWMGBUFHMV-FYXBLBNSSA-N 272.260 3.192 30 1 CGEF CN(C)CCN=C(c1ccccc1)c1ccccc1 27084686 ACWROXRAMYHNGT-UHFFFAOYSA-N 252.361 3.086 30 1 CGEF CCCCCCCC=CC(=CC=CC(=O)O)CO 2356837651 LLSJTZKYHAGGNT-UHFFFAOYSA-N 252.354 3.463 30 1 CGEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2cccnc2)[C@@H]1C#N 34746909 LYNCNVMFAMITQE-CJNGLKHVSA-N 293.370 3.423 30 1 CGEF COc1cccc(/C=C2\C(=O)ON=C2c2cccs2)c1 40689013 OWAATSOSRUYFEG-XFXZXTDPSA-N 285.324 3.101 30 1 CGEF C=CCN1CC[C@]23CCCO[C@@]2(C)[C@H]1Cc1ccc(O)cc13 146162983 QTXPAXVWEYEGEW-QYZOEREBSA-N 299.414 3.016 30 1 CGEF C=CCc1cccc2nc(-c3c(N)cccc3O)[nH]c12 587250339 NBJSFGKFSPZCCD-UHFFFAOYSA-N 265.316 3.246 30 1 CGEF COC(=O)CCCCC(=O)c1coc2cc(C#N)ccc12 587278031 CEBNPUQRKHFTJW-UHFFFAOYSA-N 285.299 3.221 30 1 CGEF Cc1ccc(S(=O)(=O)OC[C@]23CC[C@H](C2)[C@@H]2C[C@@H]23)cc1 17215311 XGWQFTMPQGPTQI-OEAJRASXSA-N 292.400 3.137 30 1 CGEF C=C1C[C@H](O)CC(C)(C)[C@H]1CC[C@H](C)CC(=O)O 2356480357 YPPJUADKLHXSSV-DRZSPHRISA-N 254.370 3.231 30 1 CGEF N#Cc1ccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2c1 587057236 OQXBRYIFSMZQPF-CYBMUJFWSA-N 296.761 3.330 30 1 CGEF CC(=NCCSc1c[nH]c2ccccc12)N(C)C 1857536562 SNPWKUXMQOLECO-UHFFFAOYSA-N 261.394 3.240 30 1 CGEF C=CC(C)(C)c1c(O)oc(-c2ccccc2)cc1=O 153713498 YYHKZXAIJPTTQR-UHFFFAOYSA-N 256.301 3.476 30 1 CGEF CCCCC[C@@H](O)/C=C/C#CCCCCC(=O)O 26579070 UAJZVLWNZXXUIP-BRADTZPFSA-N 252.354 3.132 30 1 CGEF CC1=CC(=O)[C@](C)(CC(C)=CC(=O)O)C[C@@H](C)C1 2356413573 FBHGNSRUMXJCEA-NHYWBVRUSA-N 250.338 3.359 30 1 CGEF C#CC#CCC=CCCCC=CC(=O)NC[C@H](C)CC 2356425820 STAWYYOXFBDCAX-QGZVFWFLSA-N 271.404 3.458 30 1 CGEF C=C[C@@H](O)C#CC#C[C@@H](C=CCCCCCCC)OC 2356625829 ATAPIWUGAQVIQM-QZTJIDSGSA-N 274.404 3.472 30 1 CGEF Cc1cc(/C=C2\C(=O)ON=C2c2cccs2)cc(C)c1O 34800380 XXLAIAYXWPENPB-WQLSENKSSA-N 299.351 3.415 30 1 CGEF CC[C@@H](CCCCC(=O)Nc1ccccc1)CC(=O)NO 72127934 SHDLLCPVBGWJED-ZDUSSCGKSA-N 292.379 3.107 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c[nH]nc2n1 587913584 XUBDDBCPVACKEP-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF NC(=NO)c1ccc(/C=C/c2cccc3[nH]ccc23)cc1 1772622463 BMRNTPGFZKMOAL-QPJJXVBHSA-N 277.327 3.433 30 1 CGEF CC#CC#CC#CC=C[C@H]1CCC=C[C@H]1C#CC#CC#CC 2356465607 ARWNPFLQSCRGQR-YADHBBJMSA-N 280.370 3.185 30 1 CGEF C=C1CCC(=O)C(COC(C)=O)=CC[C@H]2[C@H]1CC2(C)C 2356440214 SASAQHVEABIIIW-GJZGRUSLSA-N 276.376 3.447 30 1 CGEF CC[C@H](C=O)[P@]1(=O)OC(C)(C)CN1C(C)(C)C 6002116 KCPBRZSTCIPDLY-QGHHPUGFSA-N 261.302 3.066 30 1 CGEF C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1C2(C)C 100796882 QQDASVBGKXVGEY-WMZOPIPTSA-N 271.404 3.493 30 1 CGEF CCO[C@H]1OC(O)=C(Cl)/C1=N/c1ccc(C)cc1 101678386 DYOZRFUOFSGYRU-WZMONFQBSA-N 267.712 3.426 30 1 CGEF C=CCC(F)(F)c1ccc([C@H](C)[S@](C)(=O)=NC#N)cn1 103197889 OAFRETJEXRDORT-FVINQWEUSA-N 299.346 3.389 30 1 CGEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@H]1CC(=O)O 2356652707 MWKMUMSWEZPDMP-XRGAULLZSA-N 266.381 3.232 30 1 CGEF C=C1[C@@H](O)CC[C@]2(C)c3cc(O)c(C(C)=O)cc3CC[C@@H]12 39045497 OGBRCYFPFAOGJS-ZVZYQTTQSA-N 286.371 3.126 30 1 CGEF C=CCn1c(O)c2cc(Br)ccc2nc1=S 137647748 CBDYKURCSHSEGN-UHFFFAOYSA-N 297.177 3.420 30 3 CGEF C=CCOc1ccc(Cl)c(F)c1[C@@H]1C[C@@H]1CN 653704158 CKXYVEKDUJIGCW-RKDXNWHRSA-N 255.720 3.106 30 1 CGEF CC1=C(C[C@](C)(O)C(F)(F)F)C(=O)c2ccccc2C1=O 1857598502 OBKFECPAVGBRCI-AWEZNQCLSA-N 298.260 3.086 30 1 CGEF Cc1n[nH]c(Nc2ccccc2C(F)(F)F)c1C#N 13781035 ZXJJKLHVJRWGPN-UHFFFAOYSA-N 266.226 3.352 30 1 CGEF C=C(C)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@]2(C)[C@H]1OC(C)=O 2356495717 BXCVGFDVZMQCBA-SCTFDZSOSA-N 276.376 3.446 30 1 CGEF C=C(C)[C@H]1CC=C(CCC=C(C)C(=O)O)[C@H](O)C1 2356501092 NPVKVOUUKIDUTL-UONOGXRCSA-N 250.338 3.071 30 1 CGEF C/C(=N/NC(=N)N)c1ccc2c(ccc3ccccc32)c1 64252000 RYDIDEXBAJOGMJ-JAIQZWGSSA-N 276.343 3.200 30 1 CGEF C[C@@H]1CC[C@@H]2CC3=C(C(=O)O)[C@@H](C=O)C[C@@]31C2(C)C 85549128 OIUIPSRMLULVKQ-IIHVQRNFSA-N 262.349 3.049 30 1 CGEF biogenic,in-vitro CCO/N=C1/C=C(C#Cc2cccc(C)n2)CC[C@H]1F 95552014 QAYGNQUIWOFEBU-YGMPWRRSSA-N 272.323 3.192 30 1 CGEF N#Cc1cnn2c(O)c(Cc3ccccc3)c(Cl)cc12 299841017 XKHTXGZTRAGRNJ-UHFFFAOYSA-N 283.718 3.156 30 1 CGEF N#Cc1ccccc1SCc1nc2cccc(O)c2[nH]1 586965251 UVGAOJZJMRGZIZ-UHFFFAOYSA-N 281.340 3.432 30 1 CGEF C=C(CCOC)CC[C@@H]1CCCC[C@@H](CN(C)C)C1=O 5922654 QADHJENBAFALDA-HOTGVXAUSA-N 281.440 3.296 30 1 CGEF N#CCCCOc1c2occc2cc2ccc(=O)oc12 202161135 JRHWLHXLUUSNER-UHFFFAOYSA-N 269.256 3.222 30 1 CGEF COC1=CC(=O)C(O)=CC1=CC=Cc1ccccc1 2356419267 LUZUAYAKZLCOCQ-UHFFFAOYSA-N 254.285 3.181 30 1 CGEF CC(C)[C@@H]1CC(=O)C2=C3NC(=O)C4=C3[C@@](C)(CC=C21)CCC4 2356821434 GAOKFRULUQQUPL-ORAYPTAESA-N 297.398 3.432 30 1 CGEF O=C1ON=C(c2cccs2)/C1=C/c1ccccc1 38153728 YNLFPVJLZNNLBR-LUAWRHEFSA-N 255.298 3.093 30 1 CGEF CCO[P@](=O)(NC(C)C)Oc1ccc(C)cc1C#N 72139712 XPIVHHVXCWIFPW-LJQANCHMSA-N 282.280 3.388 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)cn1 587910453 BISISPWLLMJJEF-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF COc1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587190811 RPISAPDUZLWISM-UHFFFAOYSA-N 281.315 3.122 30 1 CGEF CCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587623597 XMMGSCBDYXZMJJ-UHFFFAOYSA-N 289.136 3.241 30 1 CGEF N#Cc1cc(Br)c2[nH]c(CC3CC3)nc2c1 587958633 CLUVYFOMCGOHKM-UHFFFAOYSA-N 276.137 3.150 30 1 CGEF C=CCN1CC[C@@]2(C)c3c(O)cccc3C[C@@H]1C2(C)C 13765173 SAEHOXMUWQDXBK-QAPCUYQASA-N 271.404 3.493 30 1 CGEF C=C1C(=O)c2ccccc2O[C@@H]1c1ccc(C#N)cc1 26017091 LZVJLQREDVKWAU-KRWDZBQOSA-N 261.280 3.431 30 1 CGEF CCCCCCCC(O)=C1C(=O)[C@H]2CCCCN2C1=O 2356827793 IPNWRFDCQUHSRD-GFCCVEGCSA-N 279.380 3.123 30 1 CGEF Cn1nc(C2CC2)cc1C(=O)c1coc2cc(C#N)ccc12 587277714 DGOUEQJUWYOKJK-UHFFFAOYSA-N 291.310 3.146 30 1 CGEF COc1ccc(Cl)cc1C#CCc1occc1C(=O)O 587899670 HGJLXAMHRDLLSK-UHFFFAOYSA-N 290.702 3.234 30 1 CGEF N#Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1 1772597630 XUKSENWYFUJEFK-UHFFFAOYSA-N 274.327 3.301 30 1 CGEF C/N=C(/S)[C@@]1(c2cccnc2)CCCC[C@@H]1CC#N 13590011 AMCLSRJQMFVOFW-DOMZBBRYSA-N 273.405 3.381 30 1 CGEF COc1ccc([C@@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)cc1 169730704 CLGGWWZMYOCYLG-GDBMZVCRSA-N 294.310 3.042 30 1 CGEF C=CC(=O)C#CC#C[C@@H](O)C=CCCCCCCC 2356420964 STNWZOBISHHDCD-KRWDZBQOSA-N 258.361 3.026 30 1 CGEF C=CCN1CC[C@]2(C)c3cccc(O)c3C[C@H]1C2(C)C 26748378 ITQSDCAUYIGRTF-FUHWJXTLSA-N 271.404 3.493 30 1 CGEF Cc1nc(C#Cc2ccc(N3CCC[C@H]3C)nc2)cs1 115638128 FAQPGIQWXRFUNO-GFCCVEGCSA-N 283.400 3.235 30 1 CGEF C=C[C@@H](c1cccc(O)c1)c1cc(OC)c(OC)cc1O 138300360 PAABGNJBLNEJLL-ZDUSSCGKSA-N 286.327 3.433 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(C)c(Br)cc2[nH]1 587257786 MWCWRURTADUIKZ-CYBMUJFWSA-N 294.196 3.384 30 1 CGEF COc1cc2c3c(c1)O[C@]([C@@H](C)C#N)(C(C)(C)C)[C@@H](C2)C3=O 587428099 NHVVOJBABFUGBY-IMQJOWEQSA-N 299.370 3.387 30 1 CGEF CNC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904469 MRZALJKSSBPTMI-UHFFFAOYSA-N 299.757 3.108 30 1 CGEF COc1cccc(/C=C2\COc3cc(OC)ccc3C2=O)c1 28954808 MVGJSVGNKVGBGP-MDWZMJQESA-N 296.322 3.363 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1N 587916153 DHKHUABXBYNTPH-UHFFFAOYSA-N 275.710 3.470 30 1 CGEF C=C(C)[C@@H](O)C=Cc1ccc(Br)cc1 1857623473 IHXQBABOHAYYBG-LBPRGKRZSA-N 253.139 3.399 30 1 CGEF CC(=O)/C=C/c1ccc(OCC(=O)O)c(Cl)c1Cl 169340574 FWIJEHVBXKPCIH-NSCUHMNNSA-N 289.114 3.059 30 1 CGEF Nc1nc(N2CCCC2)sc1C(=O)/C=C/c1ccccc1 1857770373 IJCYWWHLWABNLC-CMDGGOBGSA-N 299.399 3.222 30 1 CGEF C=C[C@@]12C=N[C@H]3C[C@@]14C(=Nc1ccccc14)[C@H]1C[C@H]2[C@@H]3CO1 2356333605 URHXGSWFPKWUHZ-PWTBLGMJSA-N 290.366 3.075 30 1 CGEF C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C\[C@H](OC(C)=O)[C@H]12 59617648 ORJVLIMAQARNOU-OTPAYMMQSA-N 290.359 3.092 30 1 CGEF endogenous,in-man CC[C@H](S)[C@@H](C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587412479 ZGIKQVLGNLSSKH-HERUPUMHSA-N 279.405 3.256 30 1 CGEF N#Cc1cccc2[nH]c(C(=O)Nc3ccccc3Cl)nc12 587060497 OEJNFJLMJLTHMS-UHFFFAOYSA-N 296.717 3.340 30 1 CGEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)[C@@H](OC(C)=O)C[C@@H]12 169365935 DPXBPEOSQDXEQD-FLHSZJGBSA-N 290.359 3.092 30 1 CGEF C#CCN1CCC[C@H](/C=C/c2cc(F)c(F)cc2F)C1 1857620318 BWWBSUXEJDOCBR-BTDICHCPSA-N 279.305 3.462 30 1 CGEF CC1(C)CCC[C@]2(C)[C@H](C=O)C(C(=O)O)=CC[C@@H]12 2356421794 ULLATVVHDDELPG-TYNCELHUSA-N 250.338 3.049 30 1 CGEF C/C=C1\C(=O)/C(=C(/O)[C@H](C)CCCCCC)C(=O)N1C 101673675 APZNPXHLBRZDMY-DZYLWKKWSA-N 279.380 3.350 30 1 CGEF Cc1nc2c(OCc3ccsc3)cccn2c1CC#N 26162007 MEAOKQWVVTZPQO-UHFFFAOYSA-N 283.356 3.349 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CCC[C@H]([C@H](O)C(C)C)[C@H]12 2356605077 SCGZRCRARKQYRA-GVRJEKJASA-N 252.398 3.137 30 1 CGEF C=CC[C@H](c1ccccc1)[C@H](O)P(=O)(OC)OC 211059059 RBLGADLXUZOIAE-CHWSQXEVSA-N 270.265 3.151 30 3 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)cc1C=O 587901318 ZCNOYXUSFUMFFE-UHFFFAOYSA-N 295.725 3.433 30 1 CGEF CNc1c(F)cccc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587136119 WAMFOBBGNKOCOP-UHFFFAOYSA-N 291.289 3.154 30 1 CGEF COc1cc(C)c(N)c(-c2nc3ccc(C#N)cc3[nH]2)c1 587250576 ZHPYKKMTGTUGQP-UHFFFAOYSA-N 278.315 3.001 30 1 CGEF N#Cc1cc2nc(-c3cnc(Cl)s3)[nH]c2cc1C#N 587023126 KUALJJAWMUPLQD-UHFFFAOYSA-N 285.719 3.083 30 1 CGEF N#Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12 16051646 GGEKOZPXKBYLNK-UHFFFAOYSA-N 251.241 3.383 30 1 CGEF in-vivo CC1=CC/C(=N/N=C(\C)c2cc3ccccc3oc2=O)N1C 1857638020 AHEZYKGGUDUOBF-UHIRCJBMSA-N 295.342 3.155 30 1 CGEF CCCCCCCCCC=C1C(=O)O[C@@](C)(OC)[C@@H]1O 2356600321 HYRMWBVOZFMSIF-GDBMZVCRSA-N 284.396 3.334 30 1 CGEF Cc1ccc(C(=O)C=Cc2ccc(O)c(O)c2)c(O)c1 2356658159 IGVIENJRELUFRJ-UHFFFAOYSA-N 270.284 3.008 30 1 CGEF CC(Nc1ccccc1N)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356730794 HWHNCCMCOLZUAA-ZUZCIYMTSA-N 256.349 3.200 30 1 CGEF C=C[C@H](OC(=O)CCC)c1ccc(OC(C)=O)cc1 49070951 MOHLHYFPUOYTDA-AWEZNQCLSA-N 262.305 3.182 30 1 CGEF Cc1ccc(-c2nc3ccnc(Cl)c3[nH]2)cc1C#N 587188248 PHFJFNKQLVBMOA-UHFFFAOYSA-N 268.707 3.458 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(CN)c1 587916070 BTXCPPUCFLYHRM-UHFFFAOYSA-N 289.737 3.346 30 1 CGEF CC1=C(C)C(=O)C([C@H](C)CCCCCC(=O)O)=C(C)C1=O 101494605 GXYYBDMYLBELNJ-SNVBAGLBSA-N 292.375 3.462 30 1 CGEF C[C@@]1(C=O)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27731419 XFDLZKMDVPATED-WBQNTZJQSA-N 258.361 3.473 30 1 CGEF C=CCc1cc(O)c(O)cc1C/C=C\c1ccc(O)c(O)c1 238786713 PGHBBIGTSOOJFR-HYXAFXHYSA-N 298.338 3.493 30 1 CGEF C[C@H]1C(=O)CC[C@H]1Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587964206 ZZFPOARTZNKZDC-SCZZXKLOSA-N 287.750 3.246 30 1 CGEF C=CCC(C)(C)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587954248 LAHGKUGHFZZCET-UHFFFAOYSA-N 262.284 3.254 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)oc1C 587903860 RWJRWIMFUAIYQF-UHFFFAOYSA-N 290.702 3.348 30 1 CGEF O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(F)ccc21 1772599467 DGJZUNQTQNHILX-UHFFFAOYSA-N 294.237 3.021 30 1 CGEF O=C1C(=O)c2c([nH]c3ccccc23)/C1=C\c1ccc(O)cc1 14615677 FOJRFMGTQBVGNJ-UKTHLTGXSA-N 289.290 3.180 30 1 CGEF CCc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1 28567813 QHRJHJUWDXGOIV-CHHVJCJISA-N 282.295 3.276 30 1 CGEF C=CCN1Cc2cccc3c2[C@H](C[C@H]1C)C(=S)N3 26958692 VTUNUHGIEDPNGY-PWSUYJOCSA-N 258.390 3.303 30 1 CGEF Oc1oc(-c2ccccc2)nc1/C=N/Cc1ccncc1 98081737 WLFQBOXERWQUNN-WOJGMQOQSA-N 279.299 3.061 30 1 CGEF N#Cc1ccc2c(C(=O)c3ccc4c(c3)OCO4)coc2c1 587278542 PZTIAMJHRVXQTF-UHFFFAOYSA-N 291.262 3.264 30 1 CGEF Cc1nn(-c2ccccc2)c(O)c1/C=N\Cc1ccco1 102662031 AQTVLUKKONWJTA-BOPFTXTBSA-N 281.315 3.098 30 1 CGEF C=C(C)[C@H](O)CCC(=CC(=O)O)CCC=C(C)C 2356463049 MXNLIUDWXZYNJJ-CQSZACIVSA-N 252.354 3.461 30 1 CGEF COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1C 27552551 IVSSQSUAYCSGJI-UXBLZVDNSA-N 284.311 3.311 30 1 CGEF CC(C)/C(Cl)=N\OC(=O)Nc1ccc(C#N)cc1 73351274 WTQKGQICDHSYST-LFIBNONCSA-N 265.700 3.315 30 1 CGEF CCOC(=O)[C@H](C)O/N=C(C)/C=C/c1ccc(OC)cc1 49125645 QTINQQCBUGPEJX-HVJZFQQQSA-N 291.347 3.053 30 1 CGEF CCCCCCCC(=O)[C@@H](C)C(=O)N1C=CCC1 85646625 HMWIYUSLKIYYER-CYBMUJFWSA-N 251.370 3.298 30 1 CGEF in-vitro C=CCc1cccc2nc(CC[C@@H](C)CC(=O)O)[nH]c12 587963459 WZFBHYUCZWKCGS-LLVKDONJSA-N 272.348 3.335 30 1 CGEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](C#N)[C@@H]2O 13681684 IWVYOPUBSXDPSW-IEQBIMPXSA-N 297.398 3.359 30 1 CGEF in-vivo C=CCN1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C 13765179 BFBYDBZWQSOCRK-AEFFLSMTSA-N 271.404 3.493 30 1 CGEF CC(=O)C=C(C)Nc1ccc(Br)cc1 2356437864 KYJFBKPPRYRZLS-UHFFFAOYSA-N 254.127 3.354 30 1 CGEF C=C(C)c1cc(O)c2c(c1C)[C@@H](C)C[C@H](OC(C)=O)C2=O 2356554564 RHVCJEFKAVVDCB-XPTSAGLGSA-N 288.343 3.355 30 1 CGEF C=C[C@H](O)C#CC#CC=C[C@H](O)CCCCCCCC 2356624767 OOLOUZMPEFSKTD-ZWKOTPCHSA-N 274.404 3.208 30 1 CGEF CCCCCC/C=C/C=C/C[C@@H](O)[C@H](C)NC(C)=O 238752089 BVQKCVQOUIZCRQ-KYJUPGCFSA-N 267.413 3.345 30 1 CGEF C=C1CC[C@@H](O)[C@]2(C)CC[C@H]([C@H](OC)C(C)C)[C@@H]12 238746067 GWKMPRCTJGYWCH-GCSSGZNBSA-N 252.398 3.401 30 1 CGEF COc1ccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2n1 587187424 GIKTZMHCTNHURV-SNVBAGLBSA-N 278.315 3.261 30 1 CGEF C#CCC1(c2nc3ccc(O)cc3[nH]2)CCCCC1 586878088 BHYVALVINHOFMV-UHFFFAOYSA-N 254.333 3.494 30 1 CGEF N#Cc1c(-c2ccoc2)[nH]c2cc([N+](=O)[O-])ccc12 587646690 HEWFOHPKHKKABJ-UHFFFAOYSA-N 253.217 3.208 30 1 CGEF CCc1ccc2nc(-c3cnc(C#N)s3)[nH]c2c1 587022104 NPNDEPRDPHVFBM-UHFFFAOYSA-N 254.318 3.120 30 1 CGEF CCN(CC)C1=CC(=O)/C(=C/NNc2cccc(C)c2)C=C1 13122009 BKXCVOQBUBITBB-FYWRMAATSA-N 297.402 3.160 30 3 CGEF C=CCOC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 169323002 FUYLHRAWRYYANL-BDVGWRODSA-N 294.391 3.184 30 1 CGEF C=C[C@H](O)C#CC#CCC[C@@H](O)CCCCCCC 2356755116 IDVAIKQEWDUHIJ-IRXDYDNUSA-N 262.393 3.042 30 1 CGEF N[C@H]1Cc2ccccc2C/C1=N/OCCCc1ccccc1 62154013 WZCCQYWEZJGEMF-GRNWLOBZSA-N 294.398 3.118 30 1 CGEF Cc1cc(C(=O)O)c(C)n1-c1cccc(Cl)c1C#N 1911574286 LYTWQDUEUXWSRC-UHFFFAOYSA-N 274.707 3.317 30 1 CGEF Cc1ccc(/C=N\C(=N)Nc2nc3ccccc3[nH]2)s1 98082800 UNFXMLXJDOOSOO-PXNMLYILSA-N 283.360 3.399 30 1 CGEF C=CCc1cccc2nc(-c3c(N)cccc3C(=O)O)[nH]c12 587249718 IHKOJSCQNMETAB-UHFFFAOYSA-N 293.326 3.239 30 1 CGEF C#CCn1ccc2ccc(OC(=O)N(CC)CC)cc21 1857655223 JRQMMDMQIHYKOY-UHFFFAOYSA-N 270.332 3.115 30 1 CGEF CCC#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21 13474521 BQUZOZSWZGUOGM-LBPRGKRZSA-N 284.237 3.002 30 1 CGEF N#CCSc1ccc(-c2nc3ccccc3[nH]2)cn1 4898808 CRAQLRNEKCFOGA-UHFFFAOYSA-N 266.329 3.241 30 3 CGEF CN(C)C[C@H]1C[C@@H]1c1ccc2cc(C#N)ccc2c1 28960547 CUZLSPYEHKUVQH-IAGOWNOFSA-N 250.345 3.377 30 1 CGEF Cc1nc(C#Cc2ccc(N3CCC(C)CC3)nc2)cs1 137243526 MENDNJIPQJFLRA-UHFFFAOYSA-N 297.427 3.483 30 1 CGEF CSC(/C=C1/C=Cc2ccccc2N1C)=[S+]C 377612355 UKPWJRHLCXDICJ-BENRWUELSA-N 262.423 3.239 30 1 CGEF N#Cc1cc2nc(/C=C/c3ccc(N)cc3)[nH]c2cc1C#N 587252122 WSFUYOXYUXKPKF-ZZXKWVIFSA-N 285.310 3.059 30 1 CGEF [3H]c1c(CC)c(NC2=NCCN2)c(CC)c([3H])c1N=[N+]=[N-] 169291277 REKFDIPXCOVRPB-PTGCLLIWSA-N 262.345 3.124 30 1 CGEF CC(C)C[C@@H](/N=C/c1c[nH]c2ccccc12)C(=O)O 40859873 GPQPOJWKDXVOEG-IREQLNLFSA-N 258.321 3.086 30 1 CGEF CC[C@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO 28821394 PIWSSNYICGMASG-CYBMUJFWSA-N 292.379 3.107 30 1 CGEF C[C@]12CCC[C@]3(C)CC[C@H](C=CC(=O)O)C[C@]13O2 2356754074 CZFYTAOSDOKUHD-PMOUVXMZSA-N 250.338 3.145 30 1 CGEF CC(C)COc1ncccc1/C(=N/O)NCc1ccccc1 72100799 NQCNNODRIMDLFB-UHFFFAOYSA-N 299.374 3.042 30 1 CGEF C=C(C)c1oc2ccc(C(=O)COC(C)=O)cc2c1OC 238772795 WOUGUIGCFSHDJU-UHFFFAOYSA-N 288.299 3.220 30 1 CGEF N#Cc1ccc([C@@](O)(C2CC2)C(F)(F)F)cc1Cl 653885997 RSHRRURAGJEAOC-NSHDSACASA-N 275.657 3.372 30 1 CGEF C=CCc1cccc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c12 587963514 NUBLNADNWWHGDA-AAEUAGOBSA-N 268.360 3.449 30 1 CGEF C=CCc1cccc2nc([C@@H](O)c3cccc(O)c3)[nH]c12 586890984 MCAYIRLWHONKGI-INIZCTEOSA-N 280.327 3.079 30 1 CGEF C=CC[C@@]1(C)C(=O)CC[C@]12NCCc1ccc(F)c(C)c12 962148243 RXZTXYJWVWSQGR-ZWKOTPCHSA-N 287.378 3.420 30 1 CGEF C=C(C(=O)O)[C@H]1CC2=C(C)CCC[C@]2(C)C[C@@H]1OC(C)=O 14451733 UWSURUQXNSCXKD-UKPHBRMFSA-N 292.375 3.476 30 1 CGEF C=CCc1cc(-c2cc(C=O)ccc2O)ccc1O 14585163 GTEXHGPQCNGASJ-UHFFFAOYSA-N 254.285 3.306 30 1 CGEF biogenic,in-vitro C[C@H](C#N)c1cccc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)c1 587189048 XTPZKCXBIKIKCG-SECBINFHSA-N 293.286 3.160 30 1 CGEF COc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1C 587192196 WRFVKYUAHABHLG-UHFFFAOYSA-N 279.299 3.124 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(NC=O)cc1 587906933 ZLVHVJWCCVEBMR-UHFFFAOYSA-N 285.730 3.317 30 1 CGEF C=C(CCOC)CC[C@H]1CCCC[C@H](CN(C)C)C1=O 5922650 QADHJENBAFALDA-HZPDHXFCSA-N 281.440 3.296 30 1 CGEF COc1ccc(/C=N/Nc2ncccc2Cl)cc1OC 54884183 CEYDZJUZEIJKDB-RQZCQDPDSA-N 291.738 3.198 30 1 CGEF COc1ccc(/C(O)=C\C=N\c2cc(C)on2)c(OC)c1 102299743 SCENMVCXCVKMQD-YUCFAPOASA-N 288.303 3.302 30 1 CGEF CC(C)CCCCCC=CC#CC=COC[C@H](O)CO 2356681075 FRNFLJUGAXDIDH-QGZVFWFLSA-N 280.408 3.036 30 1 CGEF C[C@]1(C(=O)O)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 34299972 DDZURXJVPLPTGI-QQDQCYIDSA-N 274.360 3.359 30 1 CGEF C=CCN1C(=O)c2n[nH]c(C(C)C)c2[C@H]1c1ccccc1 199728816 DPIHDNVNYRRYBR-MRXNPFEDSA-N 281.359 3.264 30 3 CGEF COc1cc(/N=C/c2ccncc2)ccc1-c1cnco1 96935310 CYSOMSWXTZNASE-DJKKODMXSA-N 279.299 3.496 30 1 CGEF COc1cnc(C#Cc2cc(Cl)ccc2OC)cc1C 587910668 MQWOSFZHVPBBBB-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H]1C#N)CC2=O 587470659 VSMVHCBOLBOOJA-PIGZYNQJSA-N 285.343 3.372 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(F)c1 587917554 LPBYMFFKPYKAJS-UHFFFAOYSA-N 261.683 3.283 30 1 CGEF Cc1nc2c(CCc3ccccc3)cccn2c1CC#N 13760949 XWYWQCJAVLHECB-UHFFFAOYSA-N 275.355 3.494 30 1 CGEF O[C@H]1CCc2ccc(/N=C/N3CCc4ccccc4C3)cc21 13978040 NRDCOYNEQGSTGB-XAJRUKRBSA-N 292.382 3.384 30 1 CGEF C=CCN1[C@@H]2Cc3ccc(O)cc3[C@@](C)(C2)C[C@H]1C 29484215 IXUZILCGFSCJRF-SUYBPPKGSA-N 257.377 3.245 30 1 CGEF C#Cc1ccc(N=NNc2ccc(C(=N)N)cc2)cc1 653826102 SKEBDBKPGXXNOH-UHFFFAOYSA-N 263.304 3.063 30 1 CGEF C#C[C@]1(C2CCC2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962634217 QHXWLZPMSJAMNV-DJJJIMSYSA-N 299.414 3.209 30 1 CGEF C#CCN1CCC(/C=C/c2cc(F)c(F)cc2F)CC1 1857574632 JPEBLVLDROZSLU-ONEGZZNKSA-N 279.305 3.462 30 1 CGEF CCN(CC)C1=CC(=O)/C(=C/NNc2ccc(C)cc2)C=C1 15973751 MDCBJYYSDRYSPV-FYWRMAATSA-N 297.402 3.160 30 3 CGEF O=C(O)CCCCCC[C@@H](CS)CCCC(=O)O 26383290 NAHBJEPOQXJYOS-LLVKDONJSA-N 276.398 3.213 30 1 CGEF Cc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1 103201877 ZOKAXLBMHFXURB-VOTSOKGWSA-N 270.284 3.008 30 1 CGEF Cc1cccc(Oc2ccc(/C(=N/O)NC(C)C)cn2)c1 72184999 RMPDKRDJSGCANX-UHFFFAOYSA-N 285.347 3.316 30 1 CGEF CO/N=C(\Cc1ccccc1)c1ccc(OC)cc1 72101291 YUPCCDIPPINZRA-WUKNDPDISA-N 255.317 3.288 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(N)c1 587915598 PUGZAYLIEKGLCE-UHFFFAOYSA-N 275.710 3.470 30 1 CGEF C[C@H]1CC/C(=N/Nc2nc(-c3ccccc3)cc(=O)[nH]2)C1 169338791 FVSOLMZTVGFFCB-UQGHUHRHSA-N 282.347 3.025 30 1 CGEF C/C(CC(=O)c1cccnc1)=N\c1ccc(C(=O)O)cc1 169686940 KZEQLHRDJMVXGP-WOJGMQOQSA-N 282.299 3.145 30 1 CGEF CN(C)C[C@H]1C[C@@H]1c1cccc2c(C#N)cccc12 28960383 QDLBXJOPGVUQLI-DYVFJYSZSA-N 250.345 3.377 30 1 CGEF CC(=O)OCC1=CCCC(=O)C=C[C@@H]2[C@H](CC1)C2(C)C 2356572741 MQNYOYOQPDJLJV-JKSUJKDBSA-N 276.376 3.447 30 1 CGEF C=C1CC[C@@H](OC(C)=O)[C@@]2(CO)CC[C@@H](C(=C)C)C[C@@H]12 2356599695 JBGVFWYCWFYYEQ-YYIAUSFCSA-N 278.392 3.239 30 1 CGEF Oc1ccccc1C=NC[C@H]1CCCN2CCCC[C@@H]12 2356850005 PZKPUCBACATPMB-ZBFHGGJFSA-N 272.392 3.076 30 1 CGEF CON/C=C\C(=O)c1ccc(-c2ccccc2)cc1 214728240 MEZQZXHDTCEJAH-QXMHVHEDSA-N 253.301 3.201 30 1 CGEF CC1(C)CC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)C(C)(C)N1 33294244 ZLKSTMBYHNTQKH-UKTHLTGXSA-N 288.347 3.098 30 3 CGEF C[N+]1(CC(=O)c2ccc(F)cc2)CCc2ccccc2C1 36381150 SQAGTIYYVJQEIO-UHFFFAOYSA-N 284.354 3.211 30 1 CGEF O=C1CS/C(=N\c2csc(-c3ccccc3)c2)N1 299865504 UCFVRCBSRAJWGN-UHFFFAOYSA-N 274.370 3.266 30 1 CGEF FC(F)(F)c1cnc2[nH]c(C#Cc3ccccc3)nc2c1 587953588 MWSZGRKXTPPYRO-UHFFFAOYSA-N 287.244 3.377 30 1 CGEF C=C(C)[C@H](CO)C/C=C(\C)CCC[C@H](C)C(=O)O 15268268 GRLWJUVQYWFKEO-QZKSUSQMSA-N 254.370 3.398 30 1 CGEF COc1ccc(/N=C/[C@H]2C(=O)Nc3ccccc32)cc1OC 169687746 CDQXCUQMYDDRNG-HVOBPNNYSA-N 296.326 3.142 30 1 CGEF CCCc1cnc(C(=O)/C=C/c2ccccc2O)cn1 6381659 LMIDVWCGSFPHHM-CMDGGOBGSA-N 268.316 3.031 30 1 CGEF C#CCN1CC[C@]23CCCC[C@@H]2[C@H]1Cc1ccc(O)cc13 27259 OKICQDFBWUMTDE-BHIYHBOVSA-N 281.399 3.084 30 1 CGEF in-vivo CC=CC#CC#CCC=CCCCC[C@@H](O)CC(=O)OC 2356426923 KKSHTUAUFAWTMU-QGZVFWFLSA-N 288.387 3.000 30 1 CGEF CC(=O)/C=C1\Nc2sc(C)c(C)c2C(=O)S1 102918585 OSUZPISQZXFTMU-XBXARRHUSA-N 253.348 3.094 30 1 CGEF C[C@@H]1CCCC(/C=N/c2ccc(C(=O)O)c(O)c2)=C1O 101649988 LGJFVRITGYTHEX-PTPOTIKZSA-N 275.304 3.425 30 1 CGEF C/C(C(=O)c1ccc(O)cc1)=C(/C)C(=O)c1ccc(O)cc1 100077415 MEZXYSSUYJRMBP-VAWYXSNFSA-N 296.322 3.500 30 1 CGEF biogenic,in-vitro CC(C)c1ccccc1SCc1cc(C(=O)NO)no1 28394648 SYYUYSUBYXQYAE-UHFFFAOYSA-N 292.360 3.209 30 1 CGEF CC=CC=CCCC#CC#CCCC(=O)NCC(C)C 2356523746 CVWSMLHRKPOWAW-UHFFFAOYSA-N 271.404 3.458 30 1 CGEF C#CCCCCCCCCC=C[C@@H]1C(=O)O[C@@H](C)[C@H]1O 2356734088 PXTVBTOIMPMCRQ-HRCADAONSA-N 278.392 3.219 30 1 CGEF N#Cc1cccc(Cn2cc(CCN)c3ccccc32)c1 91004994 XARHKQPNLJZYST-UHFFFAOYSA-N 275.355 3.062 30 1 CGEF CCOc1ccccc1C=NN=Cc1ccccc1O 254015014 BSDWKECUMMWPFC-UHFFFAOYSA-N 268.316 3.244 30 1 CGEF N#Cc1ccc2c(c1)OC[C@@H]1CN(Cc3ccccc3)C[C@H]21 253693119 IQHWFEDHUISJOL-WMZOPIPTSA-N 290.366 3.166 30 1 CGEF CC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O 299856006 BLQPTYMJQWMDFM-JQIJEIRASA-N 257.289 3.353 30 1 CGEF O=C1C=C(Nc2ccccc2)[C@]2(CO2)c2ccccc21 653699892 ILGXBBBGJPMUHN-KRWDZBQOSA-N 263.296 3.104 30 1 CGEF COc1ccc(Cl)cc1C#Cc1[nH]nc2cnc(C)cc12 587912901 BBCHCVBVPMEIKT-UHFFFAOYSA-N 297.745 3.328 30 1 CGEF Cc1ccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2n1 587192243 XDGMJZJWGJGZCK-NSHDSACASA-N 278.315 3.278 30 1 CGEF C#Cc1cccc(-c2nc3cc(OC)c(F)cc3[nH]2)c1 586880573 OGRLUTHWKXUIBC-UHFFFAOYSA-N 266.275 3.359 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3ccc(O)cc3[nH]2)cc1 587966848 YNKFVJFMEAUHIQ-HJWRWDBZSA-N 278.311 3.473 30 1 CGEF Cc1nc2c(N(C)Cc3ccccc3)cccn2c1CC#N 28001581 SHPTUVPYRJFYHR-UHFFFAOYSA-N 290.370 3.345 30 1 CGEF CCc1ccc(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1 27198866 CZVNPTAOEAYZEM-QPJJXVBHSA-N 287.271 3.352 30 1 CGEF N#Cc1ccc2[nH]cc(SC[C@@H]3CN4CCC3CC4)c2c1 28127339 LRNHPVUCWFIHQR-AWEZNQCLSA-N 297.427 3.473 30 1 CGEF CC(=O)OCC(C)=C1C[C@@H]2O[C@]2(C)CCC=C(C)CC1=O 2356510414 YCUSOVRDYULQDW-DLBZAZTESA-N 292.375 3.113 30 1 CGEF C[C@]12CCC[C@]3(C)CC[C@@H](C=CC(=O)O)C[C@]13O2 2356754075 CZFYTAOSDOKUHD-REBRKWNGSA-N 250.338 3.145 30 1 CGEF CCCC/N=C(\N)c1nnc(-c2ccccc2C)s1 40619935 CBNIWEDJUAAHAG-UHFFFAOYSA-N 274.393 3.019 30 1 CGEF C=CC[C@@]1(O)C=CC[C@H]2[C@@H]3[C@H]4[C@@H]3[C@@H](OC(C)(C)C)[C@H]2[C@@H]41 299813122 VYCVHKJEURGJOS-SYURCGDKSA-N 274.404 3.175 30 1 CGEF C#Cc1ccccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445944 QJTKDXRAGYQHLS-DNVCBOLYSA-N 290.318 3.165 30 1 CGEF CC[C@@H](C)[C@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1 587386092 HYYQGMXMULYEIV-BZNIZROVSA-N 272.348 3.241 30 1 CGEF Cc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1 1772601153 KQAJBQQIAPTPOU-UHFFFAOYSA-N 264.280 3.180 30 1 CGEF C=C(C)C#Cc1c(O)cc(CC=C(C)C)c(O)c1C=O 13334621 OHAIZLWDWYVYPJ-UHFFFAOYSA-N 270.328 3.347 30 1 CGEF CC1=C2C=C3C(=O)c4ccccc4C(=O)[C@]3(O)C(C)=C2CC1 14715626 CPNACVBJSMUJDD-IBGZPJMESA-N 292.334 3.164 30 1 CGEF biogenic,in-vitro Cc1ccccc1/C=C/CCC(=O)NC1=C(O)CCC1=O 1857611898 YABYTVNSTSAIEE-XBXARRHUSA-N 285.343 3.037 30 1 CGEF Nc1nc(-c2ccccc2)cn1/N=C/c1ccc(F)cc1 7674836 ZKFLWJAVKHDNBY-VXLYETTFSA-N 280.306 3.154 30 1 CGEF C[C@H]1CCCC(/C=N/c2ccc(C(=O)O)c(O)c2)=C1O 101649991 LGJFVRITGYTHEX-VKPPLCHCSA-N 275.304 3.425 30 1 CGEF C#CCCCCCCCCCC=C1C[C@H](CO)OC1=O 2356694069 UTOWQAHAPBYCHL-MRXNPFEDSA-N 278.392 3.365 30 1 CGEF CC=CCCC[C@@H](C)C(O)=C1C(=O)C(=CC)N(C)C1=O 2356719372 WMJFAHBPJFKTQJ-LLVKDONJSA-N 277.364 3.126 30 1 CGEF CCCCCCCCCCCC#Cc1c[nH]c(=O)[nH]c1=O 58569454 DUUYYFSOPHFVHN-UHFFFAOYSA-N 290.407 3.336 30 1 CGEF COc1cc(C/C=C\C#Cc2ccc(O)cc2)ccc1O 238771792 AGURXRAFWYNGJB-RQOWECAXSA-N 280.323 3.257 30 1 CGEF N#Cc1ccc(-c2nc3ccnc(Cl)c3[nH]2)cc1F 587143635 CELLZRSJUXIDGL-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF C#Cc1cccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587406422 QUVIJGOQTRDGTR-QGZVFWFLSA-N 277.323 3.265 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(CO)c1F 587916404 JPFGPGVAHNHGIT-UHFFFAOYSA-N 290.721 3.380 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)c(O)cn1 587910531 GNUGPJNFJWLBOY-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)[C@@H](OC(C)=O)C[C@@H]12 169348196 DPXBPEOSQDXEQD-PVPXQUHLSA-N 290.359 3.092 30 1 CGEF C=CCSC1=NN/C(=C2\C=Nc3ccccc32)N1CC 104036776 ZFBQZHVYGWCDNO-OWBHPGMISA-N 284.388 3.186 30 3 CGEF CC1=C2C[C@H]3C[C@H](CO)[C@@H]4CC=C[C@H](C1=O)[C@@]24C3(C)C 2356356745 NURZWGBLQDVXAU-MSGZUBATSA-N 272.388 3.123 30 1 CGEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)OC 2356523133 IPTFNKWEUGPSTE-XYTFPVCRSA-N 264.365 3.090 30 1 CGEF O=[N+]([O-])c1ccc(N/N=C\c2ccccc2)c(F)c1 34806695 YSUXHUABPAFZBB-DHDCSXOGSA-N 259.240 3.180 30 1 CGEF C=C1C(=O)O[C@@H](c2ccc(Br)cc2)[C@@H]1C 40404490 WRHLXUQAAKKERL-RDDDGLTNSA-N 267.122 3.239 30 1 CGEF N#Cc1c(-c2ccccc2)cc(-c2ccco2)nc1N 40395126 ABFMBAYHWWNULS-UHFFFAOYSA-N 261.284 3.462 30 1 CGEF in-vivo Cc1ccc(C)c(C(=O)/C=C/C(=O)NCc2ccccc2)c1 95587053 QJUPFVWFQLEQML-ZHACJKMWSA-N 293.366 3.359 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(CC=O)cc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c2ccccc2)C(=O)C[C@@H](c2ccccc2)[C@@H]1O 2356380356 BTBSHUXAPRZUAZ-YJBOKZPZSA-N 294.350 3.162 30 1 CGEF CCCCCCCCCCCCC(=O)NCC(=O)O 85589958 BTHNNPTZHGZNAO-UHFFFAOYSA-N 271.401 3.498 30 1 CGEF endogenous,in-man C=CCCCCC[C@@](O)(C(N)=O)c1cccc(Cl)c1 84672439 VHZXBEJZUHCHBD-HNNXBMFYSA-N 281.783 3.149 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(CN)s1 587920830 NUYRLKITHMOFNG-UHFFFAOYSA-N 277.776 3.269 30 1 CGEF C=CCC(C)(C)c1nc2ccc(S(=O)(=O)CC)cc2[nH]1 587954474 WJXOGQUEOCAJHT-UHFFFAOYSA-N 292.404 3.210 30 1 CGEF Cc1ccc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1C#N 587187987 LRGCUHKFYXZRPQ-OAHLLOKOSA-N 291.314 3.134 30 1 CGEF Cc1ccccc1[C@@]1(C=O)NCCc2c1sc(C)c2C 963016893 CSASAKKDQCCGKO-QGZVFWFLSA-N 285.412 3.262 30 1 CGEF N#Cc1ccc(-c2cccc3ncnn23)c(C(F)(F)F)c1 1772634794 XPYSDAUIQJGXHK-UHFFFAOYSA-N 288.232 3.287 30 1 CGEF CCCC(=O)CC/C=C/C=C/C#CC#CCCCO 13835247 LNUGFLAFCOXHNN-ONNLMXTPSA-N 258.361 3.028 30 1 CGEF O=C1CCC=C(Cl)/C1=C(/O)c1ccccc1[N+](=O)[O-] 100823428 YQYLHFMTCMIFJA-SEYXRHQNSA-N 279.679 3.350 30 1 CGEF C=C[C@@H](C[C@H](O)c1ccc(O)cc1)c1cccc(O)c1 84671213 IZDZWGKGUFAUTJ-SJCJKPOMSA-N 270.328 3.491 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H]1[C@@H](C#N)C1(C)C)O2 587386023 HHCJYPRVESHJHR-RGYTYGDFSA-N 284.359 3.097 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CNCC2 587907253 IOVYGICECAPBTD-UHFFFAOYSA-N 297.785 3.394 30 1 CGEF C=C(CN(C)C)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587191711 XVCNLGQPZRFNSK-UHFFFAOYSA-N 285.269 3.036 30 1 CGEF N#Cc1cccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c12 587088394 MDQRCHUQSQXWDM-SNVBAGLBSA-N 288.301 3.184 30 1 CGEF CC(C)[C@H]1CC[C@@](C)(C#N)[C@H]2CC[C@@](C)(O)[C@H](C#N)[C@@H]21 1772628445 JNVAYTOSQKCKGP-IZKTWJBDSA-N 274.408 3.499 30 1 CGEF O=c1[nH]c2ccc(/N=C\c3ccc4ncccc4c3)cc2[nH]1 2479934 YFOBPQJNOYCUOH-GRSHGNNSSA-N 288.310 3.155 30 1 CGEF C[C@@H]1C2=C(C[C@@H](c3ccccc3)CC2=O)OC(=N)[C@@H]1C#N 169721875 HWTAGBXLIQKWLS-WCFLWFBJSA-N 280.327 3.171 30 1 CGEF CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O 1909560 ICGRXHWXPCXIKM-UHFFFAOYSA-N 286.327 3.417 30 1 CGEF in-vivo N#Cc1[nH]cc(-c2ccc(Cl)cc2)c1N1CCOCC1 27766105 ASDNYZFTZULOAX-UHFFFAOYSA-N 287.750 3.043 30 1 CGEF C#CCN(C)CC(=C)c1cccc(Br)c1 299844650 OBQSXOIDEJKMAN-UHFFFAOYSA-N 264.166 3.027 30 1 CGEF C#Cc1cccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)c1 586880965 QRCMGQWCUPGMLC-UHFFFAOYSA-N 263.256 3.119 30 1 CGEF N#Cc1cccc2nc(-c3ccc(O)cc3Cl)[nH]c12 587053620 GQOMQUJRSMQNOS-UHFFFAOYSA-N 269.691 3.461 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(F)c1 587916337 JJBDBDMKXQKQKC-UHFFFAOYSA-N 275.710 3.470 30 1 CGEF CCCCCCCCCCCCNC(=O)[C@@H](N)CCCN 43328168 RXXHEJUZBXBJKV-INIZCTEOSA-N 299.503 3.090 30 1 CGEF O=C(CCc1ccccc1)N[C@@H](CS)Cc1ccccc1 27713191 CBZDPDHULHEGLJ-QGZVFWFLSA-N 299.439 3.277 30 1 CGEF C=CCN[C@H]1Cc2c(cccc2OC)C[C@H]1CC=C 27750691 JQJNTCKLKLROLO-ZBFHGGJFSA-N 257.377 3.130 30 1 CGEF C=C[C@](C)(O)CC(=O)C=C(C)C[C@H](C=C(C)C)OC(C)=O 2356460073 IPTYHUPNHDORPF-IRXDYDNUSA-N 294.391 3.117 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1cc2ccccc2o1 2356663970 BOZTURRMNXQWEL-VYDXJSESSA-N 296.414 3.419 30 1 CGEF CCCCCCCc1nc2nc(O)nc(O)c2cc1C 587561071 KXYBYLDNUWJCNL-UHFFFAOYSA-N 275.352 3.257 30 1 CGEF CC(C)[C@H]1CC[C@@](C)(C#N)[C@H]2CC[C@@](C)(C#N)[C@H](O)[C@@H]21 1772630689 LJCMWZJESUUAAB-NEMWNAMBSA-N 274.408 3.499 30 1 CGEF C=C1C[C@H](O)CC(C)(C)[C@H]1CC[C@@H](C)CC(=O)O 2356480360 YPPJUADKLHXSSV-WXHSDQCUSA-N 254.370 3.231 30 1 CGEF CCO[C@@H]1OC(O)=C(Cl)/C1=N\c1ccccc1C 102368432 IUBJIEILKOGSHV-WDGDVPDHSA-N 267.712 3.426 30 1 CGEF N#Cc1ccc2c(c1)-c1[nH]c3ccc(C#N)cc3c1CC(=O)N2 29053041 FSCLZTCYWFNGON-UHFFFAOYSA-N 298.305 3.073 30 1 CGEF CCCCCCCc1cn(CCCc2c[nH]cn2)nn1 66114219 SNEWMZUDBQVWAO-UHFFFAOYSA-N 275.400 3.147 30 1 CGEF C=CCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1 28524165 JLAWPPJZBVBQID-UHFFFAOYSA-N 296.301 3.495 30 1 CGEF C=CCCCCCCCC(=O)OCC[N+](C)(C)C 85589819 MQYYZRFTBFAKRA-UHFFFAOYSA-N 256.410 3.153 30 1 CGEF endogenous,in-man C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(COC(C)=O)=C/C[C@H]12 238772274 RGWSUHWHAXTWLZ-UCINAKTLSA-N 290.359 3.094 30 1 CGEF C#Cc1ccc(F)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587385149 MFYYAXUTPHRQLP-KRWDZBQOSA-N 295.313 3.404 30 1 CGEF C[C@H](C#N)c1cccc(-c2nc3ccc(CCO)cc3[nH]2)c1 587186936 AUDAGDLBRJDKSN-GFCCVEGCSA-N 291.354 3.392 30 1 CGEF c1coc([C@H]2CN/C(=N/c3ccc4c(c3)CCCC4)N2)c1 169329629 VMEZKUGYUZUOOW-OAHLLOKOSA-N 281.359 3.080 30 1 CGEF N[C@@H](CS)CNc1ccc(-c2ccccc2)cc1 13471830 LTTNTQLMUPSHOL-CQSZACIVSA-N 258.390 3.023 30 1 CGEF CCCCOc1ccc(C(C)=NCCCC(=O)O)c(O)c1 2356493936 LKCUSDKHNNBJGJ-UHFFFAOYSA-N 293.363 3.245 30 1 CGEF CCCCCC/N=C1/C=C(O)C(=O)c2ccc(C)nc21 101330407 AYJNZXXPYAUJCP-LGMDPLHJSA-N 272.348 3.398 30 1 CGEF CCOc1ccccc1O[C@@H](C=O)c1ccccc1 2356322817 BQUHGXRICRWFGP-INIZCTEOSA-N 256.301 3.404 30 1 CGEF CC=C(C)C(=O)Oc1ccc(OC)cc1[C@H]1O[C@H]1C 2356759732 SRKAZFSLCLSHPY-HZMBPMFUSA-N 262.305 3.027 30 1 CGEF O=C1Nc2ccccc2/C1=C\C(=O)c1c[nH]c2ccccc12 31949392 JSHTZWRHMBUPSG-UKTHLTGXSA-N 288.306 3.386 30 1 CGEF C[C@@]1(C=O)CC[C@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 36088185 XFDLZKMDVPATED-VJUNAUMWSA-N 258.361 3.473 30 1 CGEF COCCOCC[C@@H](C#N)c1ccc(Cl)cc1 95872393 WTCWAURMGYZWPM-LBPRGKRZSA-N 253.729 3.000 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)cn2cnnc12 587912342 LYUBRPBDKYBXEQ-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF C=CCN1CC[C@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C 26748383 BFBYDBZWQSOCRK-FUHWJXTLSA-N 271.404 3.493 30 1 CGEF CCCC/N=C1/C=C(O)/C(=N\CCCC)C=C1O 102892655 XEWQEFLPRCJWIE-NFLUSIDLSA-N 250.342 3.366 30 1 CGEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](OC(C)=O)CC[C@H](C)[C@]2(O)C1 2356723221 BNKMNZWUEUBFGD-IIHMKKKESA-N 280.408 3.462 30 1 CGEF Cc1cc(C)c(-n2cc[n+](CC(=O)C(C)(C)C)c2)c(C)c1 40828786 WVALTOBALYFDHU-UHFFFAOYSA-N 285.411 3.305 30 1 CGEF CC1=CCCC(C)(C)[C@H]1/C=C/c1cc(C(=O)NO)no1 95576738 YVRMZRBZVFTUER-SYTKJHMZSA-N 276.336 3.189 30 1 CGEF C=C1CCC=C[C@H](C)C(=O)[C@@]2(OC(C)=O)[C@H]1CC2(C)C 263638023 RDGNMEAVASISJN-JDFRZJQESA-N 276.376 3.446 30 1 CGEF N#Cc1cnn(C(=O)OCCCCCc2ccccc2)c1 299831660 KFIVTLOCHJJWNL-UHFFFAOYSA-N 283.331 3.152 30 1 CGEF C=CCOC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2 195144113 FUYLHRAWRYYANL-GNVGXIQOSA-N 294.391 3.184 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(N)c1F 587916984 VOIXSCHTKODKFD-UHFFFAOYSA-N 275.710 3.470 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(C(C)=O)c1 587908505 YPNASFZVIOSGOJ-UHFFFAOYSA-N 285.730 3.346 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(CO)ccc1F 587916622 PISPTGCSLJBWNT-UHFFFAOYSA-N 290.721 3.380 30 1 CGEF CC(C)(C)[C@]1(C=O)c2c(F)cccc2C[C@@H]2CCCN21 963096777 GLYRCLPRYZSDOB-GUYCJALGSA-N 275.367 3.287 30 1 CGEF N#Cc1c(-c2ccccc2)ncnc1N1CCCCC1 1020158 BAGDSWOWLJSRFH-UHFFFAOYSA-N 264.332 3.006 30 1 CGEF C[C@@]1(C(=O)O)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27731927 DDZURXJVPLPTGI-HYEYJGRESA-N 274.360 3.359 30 1 CGEF CO[C@H](C#N)[C@H](Oc1ccccc1)c1ccccc1 2356705488 PTKOHRQVNUOROL-HZPDHXFCSA-N 253.301 3.345 30 1 CGEF NC(=S)N/N=C(/C=C/c1ccc(F)cc1)c1ccccc1 72120017 CJOUJBUBPDSJKA-NCOWYRMISA-N 299.374 3.076 30 1 CGEF Cc1cc(C[C@@H](C#N)c2ccc(O)cc2)ccc1O 40845157 YIBNGSDHFFELKI-AWEZNQCLSA-N 253.301 3.256 30 1 CGEF COC1=C(c2ccccc2)C(=O)C=C(c2ccccc2)C1=O 95590715 RPHQALSHGDIMKF-UHFFFAOYSA-N 290.318 3.280 30 1 CGEF COc1cncc(C#Cc2cc(Cl)ccc2OC)c1 587910007 HGYMALGFPIYQAX-UHFFFAOYSA-N 273.719 3.152 30 1 CGEF CCCc1c(O)ccc2c1O[C@@](C)(CCC#N)CC2=O 587469285 MXMGPTXZXZENDS-INIZCTEOSA-N 273.332 3.372 30 1 CGEF C#CCNc1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N 1857578607 FBNLSMVJNOWULW-UHFFFAOYSA-N 292.729 3.190 30 1 CGEF C=C(C)[C@@H]1CC[C@]2(COC(C)=O)[C@@H](O)CC=C(C)[C@H]2C1 15206329 BUYXIXTTWJYHPK-WCXIOVBPSA-N 278.392 3.239 30 1 CGEF C[C@]12CC[C@H]3[C@H](CCC4=CC(=O)C=C[C@H]43)[C@@H]1CC[C@@H]2O 2356635095 RZMNEHRPLFVXJO-ZMSHIADSSA-N 272.388 3.265 30 1 CGEF C#C/C=C\CCCCCCC/C=C1/C(=O)O[C@H](C)[C@@H]1O 238731923 DWAMNBGASIBTHN-XFYYWGOESA-N 276.376 3.139 30 1 CGEF CC(=Nc1ccccc1)C1=C(O)[C@@H](CC(C)C)NC1=O 263593040 AVJUVEFYKAOWKG-CYBMUJFWSA-N 272.348 3.136 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(N)c1N 587900057 LEXNJPLBBWDZPX-UHFFFAOYSA-N 286.762 3.221 30 1 CGEF C[C@H](C#N)c1cccc(-c2nc3cc(N)c(N)cc3[nH]2)c1 587188656 UKTAMKMLNCRUDL-SECBINFHSA-N 277.331 3.021 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(O)c1 587903588 KJFHWOKYWKIZQH-UHFFFAOYSA-N 283.714 3.326 30 1 CGEF O=C1C=CC(=C2NN=C(SCC3CCCCC3)O2)C=C1 100443715 IDHUDXWDTUKSTD-UHFFFAOYSA-N 290.388 3.097 30 3 CGEF COC(=O)[C@@H]1CCC=C(C)C(=O)[C@@H]2CC(C)(C)C[C@@H]12 2356677529 SKDVDFOLTUIXCA-FRRDWIJNSA-N 264.365 3.137 30 1 CGEF COC(/C=C/c1ccccc1)=C1C(=O)C(C)=C(C)C1=O 44018363 BZZKZOLOSNROBX-MDZDMXLPSA-N 268.312 3.089 30 1 CGEF C=C1CC[C@H](C(C)C)/C=C/C(=O)CC[C@H]1OC(C)=O 238752330 ZZBZHEMGDLGNDY-WIPWUNCGSA-N 264.365 3.446 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1N 587914578 DGQYCRUHBAQUEF-UHFFFAOYSA-N 275.710 3.470 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3ccc(C)nc3[nH]2)cc1 587965942 QPSGPYHUCUTRTQ-MDZDMXLPSA-N 277.327 3.471 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3cc(C)cnc3[nH]2)cc1 587966086 RSYLJYWQNISROO-BQYQJAHWSA-N 277.327 3.471 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncnc1Cl 587903713 XOHYDNJQIMYHRX-UHFFFAOYSA-N 279.126 3.192 30 1 CGEF COc1cc2c3c(c1)O[C@@](CS)(C(C)(C)C)[C@@H](C2)C3=O 587452987 QMLXBMABBCRQBN-MEDUHNTESA-N 292.400 3.157 30 1 CGEF C#C[C@@]1(C2CCC2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962634214 QHXWLZPMSJAMNV-BFUOFWGJSA-N 299.414 3.209 30 1 CGEF C=C(C(=O)O)[C@@H]1C[C@@H]2O[C@@]23CCC[C@H](C)[C@@]3(C)C1 1857770134 NUWJKXYLMPGVNZ-FASAMLHVSA-N 250.338 3.001 30 1 CGEF C=C(CN1Cc2cccc3nc(O)n(c23)C[C@H]1C)C(C)C 6488719 JAVCYAIBUAHAMA-CYBMUJFWSA-N 285.391 3.158 30 1 CGEF C=C[C@@H](C)N1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C 100640228 UKEVPQXYIJDXEL-COCCGSRQSA-N 271.404 3.491 30 1 CGEF COc1cccc(C/N=C(\N)c2cc3ccccc3[nH]2)c1 28529914 AVKBSWDRSSYKSM-UHFFFAOYSA-N 279.343 3.082 30 1 CGEF O/N=C1/C[C@H](O)C(c2ccccc2)=C1c1ccccc1 34189208 BNGXLDDVKDHLPI-LSVCFVEQSA-N 265.312 3.192 30 1 CGEF COc1ccc(/C=C2\Cc3cc(OC)c(O)cc3C2=O)cc1 95579322 MNRALDZSWISVNK-NTUHNPAUSA-N 296.322 3.232 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C#N)cc1)O2 587387501 SSRPESJJEHPZPL-GOSISDBHSA-N 292.338 3.330 30 1 CGEF Cc1n[nH]c(Nc2cccc(C(F)(F)F)c2)c1C#N 13781034 WTZYGASXYJUFBQ-UHFFFAOYSA-N 266.226 3.352 30 1 CGEF C=C[C@@]12C=N[C@H]3C[C@@]14C(=Nc1ccccc14)[C@H]1C[C@H]2[C@H]3CO1 2356333606 URHXGSWFPKWUHZ-SXNXCQEGSA-N 290.366 3.075 30 1 CGEF CC1(C)OB(c2ccc(-c3ccoc3)cc2)OC1(C)C 170152067 JKWSIPOLMPWROK-UHFFFAOYSA-N 270.137 3.246 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNCC1CCCCC1 2356841029 NEBCJZAAMBIXPH-IKGGRYGDSA-N 262.441 3.053 30 1 CGEF O=C(c1ccc(C#Cc2ccccc2)nc1)N1CCCCC1 43018054 LFGXHTODSVXJEF-UHFFFAOYSA-N 290.366 3.108 30 1 CGEF N#Cc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1 587277992 BYDRLHQDUJQEFN-UHFFFAOYSA-N 272.263 3.407 30 1 CGEF CC(=O)Nc1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N 1857533877 IQOVDHDQZFUNOV-UHFFFAOYSA-N 296.717 3.104 30 1 CGEF CCS/C(N)=N\c1ccccc1Br 13762656 KJISTPSTZFIXDN-UHFFFAOYSA-N 259.172 3.148 30 1 CGEF O=C(/C=C(O)/C=C/c1ccc(O)c(O)c1)c1ccccc1O 101664778 KKEASVWIFJMKDD-RFALSVCPSA-N 298.294 3.141 30 1 CGEF CCNC1=CC(=O)c2cc3c(cc2C1=O)C(C)(C)CCC3 103138003 IPTGZNXCTVYNKX-UHFFFAOYSA-N 283.371 3.173 30 1 CGEF COc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1C 2356620935 JOWOJLYSOUYSCI-UHFFFAOYSA-N 284.311 3.311 30 1 CGEF CCCCCCCN1C(=O)[C@@H](c2ccccc2)NC1=S 43491285 OLQWGWOUAXPJDJ-CQSZACIVSA-N 290.432 3.415 30 1 CGEF COc1ccc(N(C)c2nc(Cl)ccc2C#N)cc1 95597179 KMASHFJLYGKXPE-UHFFFAOYSA-N 273.723 3.383 30 1 CGEF COc1cncc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c12 587965068 GPIMYPZDWGJMCN-BQYQJAHWSA-N 293.326 3.171 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nc(Cl)ccc1N 587910645 LUWXENSQPHVSBY-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF N#Cc1ccc2c(C(=O)c3cccc(C(=O)O)c3)coc2c1 587278005 CACRGDDRRSEZFL-UHFFFAOYSA-N 291.262 3.234 30 1 CGEF CC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1 13813117 ONFDETVQYSEXDJ-OBGWFSINSA-N 273.336 3.010 30 1 CGEF N#Cc1cccc(/C=C/C(=O)c2ccc(F)c(O)c2)c1 1857579824 WHPARJMPPFCLBF-QPJJXVBHSA-N 267.259 3.299 30 1 CGEF C(=C/c1ccc2c(c1)OCO2)\C=N\c1nccs1 103186701 LWMFJYWKYXPEGM-SFNNOLORSA-N 258.302 3.288 30 1 CGEF CC1=CC(Nc2ccc(C)cc2)=N/C(=C2\C=CC=CC2=O)N1 61714931 ASRVINIJGPTSES-OBGWFSINSA-N 291.354 3.219 30 3 CGEF CCCCCCCC=C[C@@H](O)C#CC#CCCCO 2356618368 OZXJUTMPBYVTKB-QGZVFWFLSA-N 262.393 3.043 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](C#N)c1ccccc1)O2 587387971 XWDSZLRCOWLTJZ-RHSMWYFYSA-N 292.338 3.218 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(N)c1O 587899686 FRPJCFZPBHVBQB-UHFFFAOYSA-N 273.719 3.036 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc2cc(O)[nH]c2cn1 587913137 IAQASVWYENAPLW-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF C=CCc1cccc2nc(-c3cnc(Cl)nc3)[nH]c12 587086081 RKNPGCMPHHKTPL-UHFFFAOYSA-N 270.723 3.402 30 1 CGEF CN1CCC/C1=N\C(=O)Nc1ccccc1C(F)(F)F 169315548 WIPFHRJUPBUJLB-WOJGMQOQSA-N 285.269 3.361 30 1 CGEF CC1=C(O)C2=C(O[C@H](c3ccccc3)CC2=O)C(C)(C)C1=O 103549624 CLTODYVARKMPCT-ZDUSSCGKSA-N 298.338 3.412 30 1 CGEF biogenic,in-vitro CN(/C=N/c1ccc2c(c1)[C@H](O)CC2)Cc1ccccc1 101118103 PCAYXHCOLDZGEL-UIMCMNAESA-N 280.371 3.458 30 1 CGEF CC(C)(C)N/C(=N\c1nccs1)Nc1nccs1 26156011 PFSBDLPLNDNMTH-UHFFFAOYSA-N 281.410 3.087 30 1 CGEF C=C1C(=O)O[C@@H]2C[C@H](C)C(CC[C@@H](C)OC(C)=O)=CC[C@H]12 73140287 XCWROVLICJVSTN-IRHXVLAXSA-N 292.375 3.172 30 1 CGEF N#Cc1ccc(Cn2cncc2-c2ccccc2)cc1 45358257 HPKNNFRLCPHIRD-UHFFFAOYSA-N 259.312 3.470 30 1 CGEF in-vivo Cc1ccn(CCc2nc(-c3ccc(C#N)cc3)cs2)n1 587921581 HYMGRLBELKUVKZ-UHFFFAOYSA-N 294.383 3.429 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccnc1F 587917831 SLSJMQUGQVWQBR-UHFFFAOYSA-N 261.683 3.283 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](CCC#CC1CC1)O2 587405157 JKZGFFSFBAJPDJ-ZDUSSCGKSA-N 269.344 3.105 30 1 CGEF C#CCN1CCC(/C=C/c2ccc(OC)cc2)CC1 1857606297 MAWAORPKFXWXCN-SNAWJCMRSA-N 255.361 3.054 30 1 CGEF N#Cc1cccc(/N=N/c2cccc(O)c(=O)c2)c1 1857640736 VDPARZWYHOAPGY-WUKNDPDISA-N 251.245 3.039 30 1 CGEF COc1ccc2c3ccc4c(c3n(C)c2c1)C(=O)C=CC4=O 1633298 SMDCXWRYSGNAAH-UHFFFAOYSA-N 291.306 3.275 30 1 CGEF C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCCC/C2=N/O)cc1 100819694 KWNVJIHRVMOOPH-WSODJUFQSA-N 275.348 3.438 30 1 CGEF C[C@H](NC(=O)[C@@]1(C#N)CC1(C)C)c1ccc(Cl)cc1 103181054 LQEKOFCNJOODKK-BONVTDFDSA-N 276.767 3.457 30 1 CGEF CCCn1ccc2cc(-c3cccnc3)cc(C#N)c2c1=O 66066659 MXWZNOWXMOFIKL-UHFFFAOYSA-N 289.338 3.345 30 1 CGEF CCCc1c(O)ccc2c1O[C@@H](CCCC=O)CC2=O 587485433 VJQNZUVZLPLFTH-NSHDSACASA-N 276.332 3.048 30 1 CGEF C#CCC1(c2nc3cnc(Cl)[nH]c-3n2)CCCCC1 586877958 YTDHGTPQBZMPLQ-UHFFFAOYSA-N 274.755 3.183 30 1 CGEF COc1ccc(C#Cc2cc(Cl)ccc2OC)cc1N 587901988 DFNKYYXOTDAWAT-UHFFFAOYSA-N 287.746 3.339 30 1 CGEF C[C@@H]1CCC[C@@]2(C)C(=O)C(=CC(=O)O)CC[C@]12C 2356573543 RIUVXDXRPZIYCQ-KMUNFCNLSA-N 250.338 3.193 30 1 CGEF CC[C@H](C)CCCCC/C=C\C#C/C=C\OC[C@@H](O)CO 34058393 POILPAKVYRBZLL-NLNXPPKHSA-N 294.435 3.426 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccccc1C#CCO 587901837 WASUKPQGYRNOAZ-UHFFFAOYSA-N 296.753 3.092 30 1 CGEF COc1cc(OC)c(C(=O)/C=C/c2ccncc2)c(OC)c1 13827221 HUINBLWUCPRRLL-SNAWJCMRSA-N 299.326 3.004 30 1 CGEF CC[C@@H](C=O)[P@@]1(=O)OC(C)(C)CN1C(C)(C)C 6002117 KCPBRZSTCIPDLY-DYZYQPBXSA-N 261.302 3.066 30 1 CGEF C#CCCCCCCCCCC=C1C(=O)OC(=C)[C@H]1O 2356442214 SRYDAXYXPUVRHQ-MRXNPFEDSA-N 276.376 3.488 30 1 CGEF O=C(/C=C/c1cccc(Cl)c1)c1c(O)cc(O)cc1O 103204456 ZJHXRNBTIZGWGX-SNAWJCMRSA-N 290.702 3.353 30 1 CGEF N#Cc1ccc(-c2nnc(Nc3ccccc3)o2)cc1 66251875 YKLBCEKSPOVQNJ-UHFFFAOYSA-N 262.272 3.352 30 1 CGEF CC(C=CC1=C(C)C(=O)CC[C@@]1(C)CO)=CCC[C@H](C)O 2356508705 NZAAUHVZNQSNCV-KSSFIOAISA-N 292.419 3.328 30 1 CGEF N#Cc1c(-c2ccccc2)ccn(Cc2ccccc2)c1=O 73167145 XOKGEFZKDVFXNM-UHFFFAOYSA-N 286.334 3.435 30 1 CGEF C=C[C@@H](O)[C@H](O)CNC1CCCCCCCCCCC1 653768344 FSAOCWBRZYXHCV-IAGOWNOFSA-N 283.456 3.157 30 1 CGEF C[C@@H](C#N)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772657199 GTJLKUSQOWLDDP-SRVKXCTJSA-N 294.362 3.039 30 1 CGEF O=[S@@]1NC(CCCCc2ccc3ccccc3c2)=NO1 40454985 AFOZYJZDEPFYKU-HXUWFJFHSA-N 288.372 3.065 30 1 CGEF O=C1C=C(NCSc2ccccc2)C(=O)c2ccccc21 103131078 LUXWXIOODNHEHY-UHFFFAOYSA-N 295.363 3.289 30 1 CGEF C=C(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O 26743213 LOELHYSRDJEZMA-UHFFFAOYSA-N 259.088 3.207 30 1 CGEF C#CCNC(=O)c1ccc(/N=N/c2ccccc2)cc1 36380588 HWBMYFZOBMLNPJ-VHEBQXMUSA-N 263.300 3.465 30 1 CGEF Cc1ccc(Oc2ccc(/C(=N/O)NC3CC3)cn2)c(C)c1 72182134 BZCKTQHKVQASAM-UHFFFAOYSA-N 297.358 3.379 30 1 CGEF COC(=O)[C@@]1(C)CC[C@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 40719186 JFPRTDXRHXOBRN-BGIURUKPSA-N 288.387 3.447 30 1 CGEF C=C(C)Cn1ccc2c(Oc3ccc(N)cc3)ncnc21 95554356 BLDUMKPPHUDUMO-UHFFFAOYSA-N 280.331 3.382 30 1 CGEF COc1c(CCC#N)c(C)c(C#N)c2nc3ccccc3n12 621430840 YNSNLFCPZZUBNF-UHFFFAOYSA-N 290.326 3.132 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cscc1CCO 587921020 SHFQSQSRCVCYMF-UHFFFAOYSA-N 292.787 3.345 30 1 CGEF C=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2CC 169342255 IKLPCCYLMCNRSN-JQHSSLGASA-N 271.404 3.493 30 1 CGEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC1CC1 2356318121 SVONXIOGOFYYGT-DZKIICNBSA-N 274.408 3.423 30 1 CGEF COC(=O)[C@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27727980 JFPRTDXRHXOBRN-PWUKJLEFSA-N 288.387 3.447 30 1 CGEF C=CC[C@@]1(C(=O)O)CCc2c1[nH]c1c(C)cc(F)c(C#N)c21 34639739 YBEFUBSZGDRNEE-QGZVFWFLSA-N 298.317 3.332 30 1 CGEF N#Cc1nc(Cl)cc2nc([C@@H]3CCCC(=O)CC3)[nH]c12 586883691 FRHWNTLQWIDDBU-MRVPVSSYSA-N 288.738 3.100 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cc(C#N)c1 587902089 JGSINHZDBAIRAD-UHFFFAOYSA-N 292.725 3.492 30 1 CGEF C#Cc1cccc(-c2nc3ccc(C(C)=O)cc3[nH]2)c1 586880163 LXXFHQZYRUAKOZ-UHFFFAOYSA-N 260.296 3.414 30 1 CGEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)NC1CC1 2356318122 SVONXIOGOFYYGT-OFQRWUPVSA-N 274.408 3.423 30 1 CGEF Clc1ncoc1-c1cn(C[C@@H]2CO2)c2ccccc12 103292202 ZRRJSJVBRDMPHS-SECBINFHSA-N 274.707 3.349 30 1 CGEF CC(C)(C)[C@H](C#N)C(=O)Nc1ccc(Cl)cc1 103180915 IHLKPQWUVQDHKR-LLVKDONJSA-N 250.729 3.464 30 1 CGEF CC=CC#CC#CC=CC=CC=CC(=O)N1CCCCC1 2356634701 MCTACVMSLNVLIA-UHFFFAOYSA-N 279.383 3.250 30 1 CGEF COc1cc2oc(=O)ccc2cc1C[C@H]1O[C@@]1(C)C(C)C 2356733446 VYLOOFXKQLORIU-WBVHZDCISA-N 288.343 3.158 30 1 CGEF C#C/C=C\C[C@@H]1CCC[C@]2(CCC[C@@H](O)[C@H]2/C=C\C=C)N1 238739607 FQIWPVJJYOOITJ-JSYLXOHDSA-N 285.431 3.350 30 1 CGEF COC1(C(=O)c2coc3cc(C#N)ccc23)CCC1 587279507 WZBHZRLOIRQNMN-UHFFFAOYSA-N 255.273 3.056 30 1 CGEF C[C@H](C#N)c1cccc(-c2nc3ccc(C(=N)N)cc3[nH]2)c1 587188442 QZSPRKBMYYRDCO-SNVBAGLBSA-N 289.342 3.141 30 1 CGEF COc1cc2c3c(c1)O[C@@H](c1cccc(C#N)c1)[C@@H](C2)C3=O 587430292 TYRJRYUILVOXTD-KSSFIOAISA-N 291.306 3.056 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)ncc1F 587917630 NLWFLPQVMWCRTM-UHFFFAOYSA-N 279.673 3.422 30 1 CGEF Cc1cc(C#Cc2nc3cccc(F)c3[nH]2)ccc1[N+](=O)[O-] 587262154 OQIYTQKGBVDFAX-UHFFFAOYSA-N 295.273 3.318 30 1 CGEF COC1=C(CC=C(C)C)C(=O)c2c(C)coc2C1=O 13379177 KANZBMWXONBQGE-UHFFFAOYSA-N 260.289 3.224 30 1 CGEF biogenic,in-vitro C=CCN1CC[C@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C 100796932 ITQSDCAUYIGRTF-SJLPKXTDSA-N 271.404 3.493 30 1 CGEF Cc1cc2nc(/N=C/c3ccc([N+](=O)[O-])o3)[nH]c2cc1C 103277112 LYEASKLANHOVPF-VIZOYTHASA-N 284.275 3.432 30 1 CGEF N#Cc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 118656287 VFISVTBQGUQPIQ-UHFFFAOYSA-N 263.252 3.037 30 1 CGEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(C)=O)=CC[C@@H]12 2356454633 RGWSUHWHAXTWLZ-JKSUJKDBSA-N 290.359 3.094 30 1 CGEF CCCCCCCCCCCCn1c(=O)cc(N)[nH]c1=O 43706587 RLDHBBCRYOKEOY-UHFFFAOYSA-N 295.427 3.040 30 1 CGEF N#Cc1ccc2c(c1)CCc1cc([N+](=O)[O-])ccc1N2 169330422 NOGZDOHCYSUHIR-UHFFFAOYSA-N 265.272 3.309 30 1 CGEF C=C[C@H](O)C#CC#CC(=O)C=CCCCCCCC 2356683286 OFFKZGZDTWRKNW-INIZCTEOSA-N 258.361 3.026 30 1 CGEF CNc1nc2ccccc2n2c(-c3cccc(C#N)c3)cnc12 43022604 CHKCIXVXVLNZQP-UHFFFAOYSA-N 299.337 3.463 30 1 CGEF Cc1cc(C#N)cc(-c2ccnc(-n3cccn3)c2)c1 473093477 UNXZNHBCTMVLPT-UHFFFAOYSA-N 260.300 3.114 30 1 CGEF N#Cc1ncc(-c2nc3ccc4c(c3[nH]2)CCCC4)s1 587021902 MHNRVEUAPUXTDX-UHFFFAOYSA-N 280.356 3.437 30 1 CGEF C=C[C@@H](O)C#CC#CC/C=C\CCCCCCCCO 14616225 ODKNULFBMLGPHW-WLPBJKJWSA-N 274.404 3.209 30 1 CGEF Nc1ccc(C(=O)/C=C/C2=Cc3ccccc3OC2)cc1 1857619439 GYWRHLMPOWXKDW-BJMVGYQFSA-N 277.323 3.484 30 1 CGEF N#Cc1ccc(OCC2CCN(CC3CC3)CC2)cc1 13730045 IOFBNVAOCHKHPO-UHFFFAOYSA-N 270.376 3.059 30 1 CGEF C[C@@H]1C[C@H]2C(=O)C(O)=C3C=C(Cl)CN4CCC[C@H]2[C@@]34C1 2356655463 GNHFOJPTLHAKDZ-JRFJBVBDSA-N 293.794 3.014 30 1 CGEF CCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O 44306240 XXZJGUIDIPCQOC-DGCLKSJQSA-N 268.353 3.310 30 1 CGEF CC1=C(/C=C/[C@@]2(C)CCC(=O)O2)C(C)(C)CCC1=O 95099624 CCYRLEPYXAAIJA-RDTXFTJFSA-N 262.349 3.344 30 1 CGEF biogenic,in-vitro CN(C)c1ccc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)nc1 587194301 CGWQHJJDLOSJCR-UHFFFAOYSA-N 297.749 3.216 30 1 CGEF C#Cc1cccc(-c2nc3ccc(Br)nc3[nH]2)c1 586878755 DLQYUAJEJGJXMC-UHFFFAOYSA-N 298.143 3.369 30 1 CGEF C#CCC1(c2nc3ccc(CCO)cc3[nH]2)CCCCC1 586879521 SRYXMPBAIHIMEF-UHFFFAOYSA-N 282.387 3.323 30 1 CGEF C/C(=N/OC(=O)C1CC1)[C@@H]1C[C@@H]1c1ccc(F)cc1 6613233 MCMDYRMZRSWNBZ-SBPAGBPSSA-N 261.296 3.258 30 1 CGEF COCc1n[nH]c(O)c1/C=N/c1ccc(C(F)(F)F)cc1 101492404 LSHUIYNOMVPRMS-UBKPWBPPSA-N 299.252 3.031 30 1 CGEF CC1=CC(=O)/C(=C(O)/C=C/c2ccc(Cl)cc2)C1=O 102181011 RPUAOVIFXSPGDO-BMZFSJBMSA-N 274.703 3.263 30 1 CGEF N/C(CS)=N/[C@@H](Cc1ccccc1)c1ccccc1 147263962 HSWYCWDDGFZJJK-HNNXBMFYSA-N 270.401 3.257 30 1 CGEF COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC#N)CC3 299822813 PHQXDWPBPROYJU-NEWSRXKRSA-N 296.414 3.277 30 1 CGEF C#Cc1ncccc1C#Cc1cc(Cl)ccc1OC 587903424 QLKODWMQRWFOAB-UHFFFAOYSA-N 267.715 3.125 30 1 CGEF C[C@@H](C#N)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587507070 RGVULOLHOZWERL-APPDUMDISA-N 269.344 3.449 30 1 CGEF N#Cc1c(-c2ccccn2)[nH]c2cccc([N+](=O)[O-])c12 587649044 OKZGZCYXWJXRMW-UHFFFAOYSA-N 264.244 3.010 30 1 CGEF Oc1ccc2ccccc2c1/C=N/Nc1nccs1 38167399 ZCWXMSGNHAXDPG-CXUHLZMHSA-N 269.329 3.448 30 1 CGEF Cc1nc2ccc(CCc3ccccc3)cn2c1CC#N 26174574 YAXHMNFYOPQWKP-UHFFFAOYSA-N 275.355 3.494 30 1 CGEF COc1ccc(N=C[C@H]2CCCCC2=O)c([N+](=O)[O-])c1 254018038 QSQASUOPVQSXLU-SNVBAGLBSA-N 276.292 3.065 30 3 CGEF N#Cc1c(F)ccc2c1CCc1cc(C(=O)O)sc1-2 653707435 RVICQEAKHMLACM-UHFFFAOYSA-N 273.288 3.223 30 1 CGEF COc1ccc(Cl)cc1C#CCc1cccc(C(N)=O)c1 587898555 MSHNGIFUSDFGIB-UHFFFAOYSA-N 299.757 3.042 30 1 CGEF COCC/N=C1/NC(C)(C)C2(CCC(C)CC2)S1 1772617638 LAMHULNBPZTMJF-UHFFFAOYSA-N 270.442 3.053 30 1 CGEF C/C=C\C#CC#CCC/C=C/C=C\C(=O)NCC(C)C 13358899 GUJXDSIRNUISDE-SHMXMPQDSA-N 269.388 3.234 30 1 CGEF O=C1C=C(c2cccc3c2oc2ccccc23)C(=O)CC1=O 169730544 IJUUFIHDEURKQM-UHFFFAOYSA-N 290.274 3.080 30 1 CGEF C#CCCCCCCCCCC=C1C[C@@H](O)COC1=O 2356431553 VMCRWNWQQGNKQV-MRXNPFEDSA-N 278.392 3.365 30 1 CGEF CNc1nc(C)c(C(=O)/C=C/c2ccccc2)s1 71295109 FFZKLRWVNFFAQI-CMDGGOBGSA-N 258.346 3.389 30 1 CGEF C/C(=N\OC(=O)Cc1ccccc1)c1nc2ccccc2[nH]1 1911577786 GLRKTMBTARJWDW-UDWIEESQSA-N 293.326 3.073 30 1 CGEF C=CCOC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587521321 CNLCIZXJSLMOCP-ZDUSSCGKSA-N 272.344 3.102 30 1 CGEF Cc1cc(F)c2[nH]c(C#Cc3ccccc3)nc2c1 587953391 JPWSMIIIHMHUGA-UHFFFAOYSA-N 250.276 3.410 30 1 CGEF C#CCCCCCCCCC/C=C1\C[C@@H](CO)OC1=O 5112341 UTOWQAHAPBYCHL-STTHAQSSSA-N 278.392 3.365 30 1 CGEF CC1(C)OC(C)(C)C(/C=N/c2ccc(O)cc2)=C1O 101474079 MGIXPPINCIBFLE-CXUHLZMHSA-N 261.321 3.494 30 1 CGEF C=C[C@@H](O)C#C[C@@H](C=CCCCCCCC)OC(C)=O 2356428225 CFBMGEHDSYLIQQ-IAGOWNOFSA-N 278.392 3.385 30 1 CGEF C[C@H](C=O)CC[C@H](O)CCCCCCC/C=C/C(=O)O 85510591 QNJHWYSAKHZUJL-AZHOBDGFSA-N 284.396 3.334 30 1 CGEF biogenic,in-vitro CCCC(=O)CC/C=C/C=C/C#CC#C/C=C/COC(C)=O 473106535 XOHBRRUUTFTEMQ-ITJMQQGOSA-N 298.382 3.374 30 1 CGEF COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1 1857622440 FUQGIYDZGLORRC-UHFFFAOYSA-N 270.284 3.003 30 1 CGEF C=C(C(=O)OC)[C@H](OC(=O)c1ccccc1)c1ccccc1 1772607698 DRSSHQPTTQUIES-INIZCTEOSA-N 296.322 3.314 30 1 CGEF C[C@H](C(=O)O)c1cccc(/C(=N\O)c2ccccc2)c1 28568421 FRONXFGBXAORKI-ISOHDOPZSA-N 269.300 3.101 30 1 CGEF Cc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1 40380192 UMARYHSQZWNPOL-UHFFFAOYSA-N 264.324 3.412 30 1 CGEF CC=C1C(=O)C(=C(O)[C@H](C)CCCCCC)C(=O)N1C 2356476303 APZNPXHLBRZDMY-LLVKDONJSA-N 279.380 3.350 30 1 CGEF C=C[C@]1(C)CC[C@H]([C@H](C)C(=O)C=C(O)C(=C)C)O1 2356383846 AYJCMTOVQWMEDB-KCPJHIHWSA-N 250.338 3.333 30 1 CGEF O=C(C=C[C@@H](O)Cc1ccccc1)CCc1ccccc1 2356636060 TYZZLIGGENRWEF-LJQANCHMSA-N 280.367 3.348 30 1 CGEF COc1cc(OC)cc(C(=O)/C=C/c2ccc(C#N)cc2)c1 84634028 YBBNKTKTMPNFRB-BQYQJAHWSA-N 293.322 3.472 30 1 CGEF CCCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1 299865614 NYZBWYKOACNPCI-SFQUDFHCSA-N 293.436 3.007 30 1 CGEF O=C(/C=C/c1ccccn1)c1nc2ccccc2o1 653745095 AIMOAWHAUGVICE-CMDGGOBGSA-N 250.257 3.119 30 1 CGEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC#N)N1 587732045 KJIWEVNYIFDYJC-ISVAXAHUSA-N 297.171 3.251 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(N)cncc1Cl 587903064 VSUQEFBYMINGGY-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF C=C(Cn1cncn1)C(=O)c1ccc(-c2ccccc2)cc1 29245035 GUCFRKZROZBQQC-UHFFFAOYSA-N 289.338 3.384 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CC[C@H]([C@H](OC(C)=O)C(C)C)[C@H]12 2356656527 JBWDKPXUKXFCCJ-VIQHNZTISA-N 280.408 3.318 30 1 CGEF C#CCCCCCCCCC/C=C1\C(=O)OC(=C)[C@@H]1O 139080153 SRYDAXYXPUVRHQ-KGAUPUERSA-N 276.376 3.488 30 1 CGEF Cc1ccc([C@@](C#N)(Cn2cncn2)C[Si](C)(C)C)cc1 195944861 KIEYKCWJUIGWNJ-INIZCTEOSA-N 298.466 3.386 30 1 CGEF C=CCc1cccc2nc([C@@H](N)c3ccsc3)[nH]c12 587025038 IKNIFLZUIDDPNR-ZDUSSCGKSA-N 269.373 3.401 30 1 CGEF CC#CCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587406435 RAOXKBLPPBYCHJ-GFCCVEGCSA-N 257.333 3.105 30 1 CGEF N#Cc1ccc(OCc2nc3cncc(Cl)c3[nH]2)cc1 587191735 WOCQIMPHCQREEN-UHFFFAOYSA-N 284.706 3.062 30 1 CGEF N#Cc1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1 587176524 OTGQCALSNJETMO-UHFFFAOYSA-N 277.262 3.117 30 1 CGEF C=C(CN(C)C)c1nc2ccc(F)c(Br)c2[nH]1 587190507 KSQSJLSTDQTNLE-UHFFFAOYSA-N 298.159 3.039 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(F)c(C=O)c1 587917247 DETSHKBTLGDICM-UHFFFAOYSA-N 289.693 3.095 30 1 CGEF CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](O)CC 14253959 WDZQEROINMBCOK-YESZJQIVSA-N 262.393 3.282 30 1 CGEF endogenous,in-man CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/C3CC3)[C@@H]1C2 169373102 HSBXJWCCDJBVER-YNJSLANZSA-N 297.398 3.033 30 1 CGEF C=C1[C@H]2[C@H](CO)C[C@@H]([C@H]2OC)[C@]1(C)C1CCCC1 2356744477 KBNZFLDEVJFKIR-WGIXJMRHSA-N 250.382 3.012 30 1 CGEF C#CCSc1cnc2ccccc2c1SCC#CCO 40898323 XTKCRWGPDOECBZ-UHFFFAOYSA-N 299.420 3.048 30 1 CGEF CC#Cc1nc2cc(OCCC)c(Br)cc2[nH]1 587952804 BLWWRACUUUIFBM-UHFFFAOYSA-N 293.164 3.486 30 1 CGEF CC(C)=CC(=O)CCCOc1ccc2ccc(=O)oc2c1 14443614 GMOZPDYFVQEKJH-UHFFFAOYSA-N 286.327 3.487 30 1 CGEF N#Cc1n[nH]nc1-c1ccc(Oc2ccccc2)cc1 28876129 LHOBXXROLCTUBM-UHFFFAOYSA-N 262.272 3.136 30 1 CGEF in-vivo CCCCCCCC(=O)O[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@H]1C 2356715583 LPPWTWIKBPHEIR-SGIREYDYSA-N 298.379 3.004 30 1 CGEF N#Cc1ccc(OC2=CS(=O)c3ccccc32)cc1 34822110 OZABEUBTXOMCSK-UHFFFAOYSA-N 267.309 3.057 30 1 CGEF C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H]12 238747189 VXFNVIHVVVUWQL-DKWXUEKASA-N 290.359 3.092 30 1 CGEF biogenic COc1cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2cn1 587188676 UQCVWYTXORLGJG-JTQLQIEISA-N 278.315 3.261 30 1 CGEF CCC[C@H]1c2c(n[nH]c2C(C)(C)C)OC(=N)[C@@H]1C#N 169690951 RRZWTAPFGXEYCI-RKDXNWHRSA-N 260.341 3.100 30 1 CGEF CC1=C(O)[C@](C)(Cc2ccc(F)cc2)SC1=O 101074626 RUJYFWILENXZAO-ZDUSSCGKSA-N 252.310 3.232 30 1 CGEF C[C@@]1(CO)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 36088173 XCQZFNGICWIWML-BASLNEPJSA-N 260.377 3.267 30 1 CGEF C=C1[C@@H](OC(C)=O)C[C@H]2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@]12O 40848752 TZUFCPNNFIRDQA-CUINURIISA-N 278.392 3.072 30 1 CGEF COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1F 45339127 RVFUULXFSQJTTA-VOTSOKGWSA-N 288.274 3.142 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc(OC)c1C 587899304 AYUHBNNTXQKYDY-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF Cc1cnc(Cl)c2[nH]c(COc3ccc(C#N)cc3)nc12 587191746 WZZYGOOFOYQTDA-UHFFFAOYSA-N 298.733 3.370 30 1 CGEF N#Cc1cccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c12 586898753 NFZWXWRCJGYGBG-UHFFFAOYSA-N 275.311 3.220 30 1 CGEF Cc1cc(C#Cc2nc3ccc(F)cc3[nH]2)ccc1[N+](=O)[O-] 587262435 SSGOKYNJEJPPTD-UHFFFAOYSA-N 295.273 3.318 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(C#N)c1)O2 587387989 YENRHAPDLHBCIE-MRXNPFEDSA-N 278.311 3.155 30 1 CGEF CCCCCCC=C1C(=O)CC[C@@H]1CC(=O)OC 1857770375 KPXUUFSXZKJQPC-GFCCVEGCSA-N 252.354 3.425 30 1 CGEF O/N=C(\NC1CCCCC1)c1cc(F)cc(F)c1 72181921 QZEAQBNUJHFWNZ-UHFFFAOYSA-N 254.280 3.023 30 1 CGEF C=C(C)C[C@@]1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21 219548826 YTWUXDPCRXLACV-KRWDZBQOSA-N 298.342 3.064 30 1 CGEF CCn1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c(C)n1 587647708 NKRSHYPBCVTKIO-UHFFFAOYSA-N 295.302 3.140 30 1 CGEF C#CCN1CCC(CCc2cc(F)c(F)cc2F)CC1 1857605927 VXBOROBNMOCCPJ-UHFFFAOYSA-N 281.321 3.382 30 1 CGEF CCCCC[C@@H](O)CC(=O)/C=C/c1ccc(O)c(OC)c1 15257112 SQSCGIWEWIDSLF-RCQQVGEISA-N 292.375 3.314 30 1 CGEF biogenic,in-vitro CO[C@@H]1OC(O)=C(Cl)/C1=N/c1ccc(C)cc1C 18213174 PLJMFZIRHPGCMD-LKKYZFDUSA-N 267.712 3.345 30 1 CGEF CN(C)c1cc2oc(=O)ccc2cc1-c1cccc(C#N)c1 72127775 DWIPNMOLLJPBBL-UHFFFAOYSA-N 290.322 3.398 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)COC2=O 587907808 PWXLUOSYHLUOBB-UHFFFAOYSA-N 298.725 3.419 30 1 CGEF CCOC(=O)CCCC(=O)c1coc2cc(C#N)ccc12 587279493 WKOKJEMTOQUTCA-UHFFFAOYSA-N 285.299 3.221 30 1 CGEF C#CC=CC[C@@H]1CCC[C@]2(CCC[C@H](O)[C@@H]2C=CC=C)N1 2356452841 FQIWPVJJYOOITJ-YDZRNGNQSA-N 285.431 3.350 30 1 CGEF C=C1CCCC(C)(C)[C@@H]1C[C@@H](O)C(C)=CC(=O)O 2356848065 PCFIOAAUTRUKGX-CHWSQXEVSA-N 252.354 3.151 30 1 CGEF N#Cc1nc(Cl)cc2nc(-c3occ4c3CCC4)[nH]c12 586905436 OPJFROHCHJECMU-UHFFFAOYSA-N 284.706 3.232 30 1 CGEF C=CCc1cccc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c12 587963515 NUBLNADNWWHGDA-DGCLKSJQSA-N 268.360 3.449 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(F)c(N)c3)nc2c1 587139451 JVCLCDQLHLLLTH-UHFFFAOYSA-N 286.697 3.476 30 1 CGEF C#C[C@@]1(C2CCC2)CC(=O)c2ccc(O)c(CCC)c2O1 587487573 FMEAVHHAWWIPMD-SFHVURJKSA-N 284.355 3.482 30 1 CGEF C[C@H]1CN(C)[C@H](C)C[C@]1(O)C#Cc1ccc2ccccc2c1 169295607 NBAJUKAFIJTFNK-RZQQEMMASA-N 293.410 3.283 30 1 CGEF CC1=CC[C@@H]2C3=C(OCC3)O[C@@H]2C[C@@H](C)CCC1=O 2356330101 ORTVZCQKJBVOMB-JVLSTEMRSA-N 262.349 3.359 30 1 CGEF CC(C)(C)[C@H](C#N)C(=O)NCc1ccc(Cl)cc1 103180921 DOGMHCOGENWPTR-GFCCVEGCSA-N 264.756 3.142 30 1 CGEF C=CCN1C(=O)[C@@]2(OCCC=C[C@H]2C)c2cc(OC)ccc21 66123149 KTGUQROVHQZGPE-ACJLOTCBSA-N 299.370 3.036 30 1 CGEF C/C=C\C#CC#C/C=C\C=C/C=C/C(=O)NCC(C)C 238783586 WPEQVXWZTNLDRM-JIWXWIBYSA-N 267.372 3.010 30 1 CGEF C=C[C@@](C)(O)C/C=C/[C@@](C)(O)C/C=C/C(C)(C)OCC 238774163 YYWZMACVMSQXBX-VSDPQCRFSA-N 282.424 3.382 30 1 CGEF C=CCn1c(C)cs/c1=N\N=C\c1cccs1 169338300 YIZAHWLJQASGTK-LOLOATOISA-N 263.391 3.040 30 1 CGEF C=CCC[C@@H](O)CNc1cc2c3c(cccc3c1)NC2=O 1857550874 BWTYQVXUSNPIMJ-CYBMUJFWSA-N 282.343 3.145 30 1 CGEF Cc1csc(=S)n1OC(=O)NC1CCCCC1 1630809 YWIGSPQBYOGMRD-UHFFFAOYSA-N 272.395 3.058 30 1 CGEF O=C(/C=C/c1ccc(O)c(O)c1)c1ccc2occc2c1O 103277118 CNNHFUAZMWKEKN-DAFODLJHSA-N 296.278 3.446 30 1 CGEF O=C1[C@H](c2ccccc2)Oc2c(Cl)cccc2N1O 103222632 RZLBNAANTOWJBH-LBPRGKRZSA-N 275.691 3.196 30 1 CGEF Clc1ccc2c(N/N=C/c3c[nH]cn3)ccnc2c1 29134775 ISOIWSGUELVVFR-CNHKJKLMSA-N 271.711 3.057 30 1 CGEF Cc1cc(Oc2ncccc2/C(N)=N/O)cc(C(C)C)c1 72184036 GOICBPPXURJMJH-UHFFFAOYSA-N 285.347 3.400 30 1 CGEF N#Cc1ccc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c2c1 587160062 DXJUBORJSHJTJX-UHFFFAOYSA-N 282.234 3.149 30 1 CGEF Cn1cc(-c2nc3cccc(C#N)c3[nH]2)c(C(F)(F)F)c1 587115619 RYDGYTIZKOWECW-UHFFFAOYSA-N 290.248 3.459 30 1 CGEF COc1ccc(Cl)cc1C#CC1=CCCCC1=O 587912035 DFTHUNJPXZXYMT-UHFFFAOYSA-N 260.720 3.380 30 1 CGEF C#CCCCCCCCCC/C=C1/C(=O)O[C@H](C)[C@H]1O 15146351 ZOHSBTYPSYCTIC-ILELCVFRSA-N 278.392 3.363 30 1 CGEF N#Cc1cn(-c2ccc(C(=O)O)cn2)cc1-c1ccccc1 200832634 ZVNWPNOAPWSNLH-UHFFFAOYSA-N 289.294 3.109 30 1 CGEF Cc1ccc([C@@H](C)NC(=O)[C@H](C#N)C(C)(C)C)cc1 103180895 CGFVRGBSLOHZFZ-OCCSQVGLSA-N 258.365 3.358 30 1 CGEF C=C(C)[C@@H]1C[C@@H]2[C@@H](CC[C@@]2(C)O)[C@@]2(O)CC=C[C@H]1C2 2356608662 SERDRNCTCNRDOZ-ZDGDKENJSA-N 262.393 3.057 30 1 CGEF CCCCCCCCCC[P@](=O)(O)CCC(N)=O 1911572310 VTHMNFIKEZBZSZ-UHFFFAOYSA-N 277.345 3.273 30 1 CGEF Cc1nc2c(s1)C(=O)C=C(Nc1ccc(C)c(C)c1)C2=O 5930980 CLPCTTQDRUGCQA-UHFFFAOYSA-N 298.367 3.443 30 1 CGEF COc1cccc(/N=C/c2c(O)c3ccccc3oc2=O)c1 169691670 WSJHRUXFNLOSNU-VCHYOVAHSA-N 295.294 3.258 30 1 CGEF C=C1CCC(OC(C)=O)=C(C)CC[C@@H](C(C)(C)O)C[C@@H]1O 2356285497 QZYCUDRAMHSVOE-CABCVRRESA-N 296.407 3.092 30 1 CGEF C=C1C(=O)O[C@@H](c2ccc(Br)cc2)[C@H]1C 40404487 WRHLXUQAAKKERL-WRWORJQWSA-N 267.122 3.239 30 1 CGEF CCCc1n[nH]c2c1/C(=N/O)C[C@H](c1ccccc1)C2 96178950 JMTJKBDDZABGFJ-WGBIJJAVSA-N 269.348 3.271 30 1 CGEF COc1cc(-c2nc3cccc(C#N)c3[nH]2)cc(Cl)c1O 587045747 FSHRDMSXGUQLPP-UHFFFAOYSA-N 299.717 3.469 30 1 CGEF COc1ccc(Cl)cc1C#CCc1ccc(CO)cc1 587898813 QZXNEXKFFQUHQG-UHFFFAOYSA-N 286.758 3.435 30 1 CGEF CCC[C@@H]1OCc2c(/C=C/C(C)=O)cnc(C)c2O1 1857656553 QGCOCCHXHYYDOJ-PSKZRQQASA-N 261.321 3.027 30 1 CGEF C=C(C)[C@H]1CC=C(C)[C@](O)(CSc2nccn2C)C1 5130584 MEKGYPNHDQNOLM-DZGCQCFKSA-N 278.421 3.176 30 1 CGEF O=C1C=Cc2ccccc2/C1=C/Nc1ccc(O)cc1 100536173 SPOFPCYCCJXBOA-WJDWOHSUSA-N 263.296 3.441 30 3 CGEF C[C@H](NC(=O)c1ccc(C#N)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 100646488 VQEPEYAAGGUCSA-KSZJFAHPSA-N 268.360 3.113 30 1 CGEF C=C(C)[C@@H]1C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@]2(O)CC=C[C@H]1C2 2356608660 SERDRNCTCNRDOZ-OVYBAWALSA-N 262.393 3.057 30 1 CGEF COC(=O)/C(C)=C1/C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C 238748989 YDUXRLWUHAYUAW-HGZZUCKGSA-N 262.349 3.201 30 1 CGEF C[C@@]1(c2ccccc2)CC2=C(O1)c1ccccc1C(=O)C2=O 169328869 DFHIEOPTQDBCGW-IBGZPJMESA-N 290.318 3.499 30 1 CGEF C/C=C1/C(O)=C(C(=O)CCCCCCC)C(=O)N1C(C)=O 166397708 KVUSAHYINQEOIX-XGICHPGQSA-N 293.363 3.021 30 1 CGEF C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)[C@@H](CCC)C1 101632308 ACCLTLAQXOYARO-ZDUSSCGKSA-N 271.364 3.020 30 1 CGEF CCC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21 27709739 BMFWRMMCWVMOEJ-RGEXLXHISA-N 299.374 3.042 30 1 CGEF CCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1 42922910 UUAAKAQBPJEPBW-AWEZNQCLSA-N 277.799 3.132 30 1 CGEF C=C(C)[C@@H]1CC[C@]2(COC(C)=O)[C@@H](O)CCC(=C)[C@H]2C1 238769647 FFSBQNWOSWMMLU-WCXIOVBPSA-N 278.392 3.239 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nc(C)cn2ccnc12 587913046 UUMAVLINFRFOMV-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF C#Cc1cccc(-c2nc3cc(F)cc(F)c3[nH]2)c1 586881172 UESRBKPDHSFZSK-UHFFFAOYSA-N 254.239 3.489 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2ccnn2c1 587913142 XROKWCUDPPRVDT-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccnc1[N+](=O)[O-] 587902937 FYEAOPFUPUVAKI-UHFFFAOYSA-N 288.690 3.052 30 1 CGEF c1ccc(-c2[nH]c[n+](C[C@@H]3CO3)c2-c2ccccc2)cc1 4947101 DGBJXAUJNTXGJB-MRXNPFEDSA-O 277.347 3.035 30 3 CGEF aggregator COc1ccc(C/N=C(\N)c2cc3ccccc3[nH]2)cc1 28529916 HXXCBKQSCFSYLI-UHFFFAOYSA-N 279.343 3.082 30 1 CGEF C=C1CCC(OC(C)=O)=C(C)CC[C@H](C(C)(C)O)C[C@H]1O 2356285500 QZYCUDRAMHSVOE-LSDHHAIUSA-N 296.407 3.092 30 1 CGEF CC=CC1=C(C)C2=CC(=O)[C@](C)(CC)[C@H](O)C2=CO1 2356448133 QBKGXFXFUVDEMN-CVEARBPZSA-N 260.333 3.037 30 1 CGEF C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4ccccc4[nH]c23)O1 40423658 DMJPAFRXITYAAP-CQSZACIVSA-N 293.322 3.267 30 1 CGEF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H](C#N)C1)CC2=O 587469620 OCOKXEMRGXYGCD-APPDUMDISA-N 285.343 3.372 30 1 CGEF C#CCCCCCCCCC/C=C1\C[C@H](CO)OC1=O 5112339 UTOWQAHAPBYCHL-ASNKMWSDSA-N 278.392 3.365 30 1 CGEF C=CCn1cc(C(=O)OCC)c(=O)c2ccc(Cl)cc21 1857755712 WNDXCKLBRARJFA-UHFFFAOYSA-N 291.734 3.018 30 1 CGEF C=C(C)[C@@H]1[C@@H]2[C@H](OC(C)=O)C[C@H](C)[C@@H]3[C@H](OC)C=C(C)[C@@]132 2356793198 KHNWYKYFEPSZJF-CGSCVGBMSA-N 290.403 3.358 30 1 CGEF COC1=C([C@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O 85878006 ZRYXYAKZPMCVPG-LLVKDONJSA-N 262.349 3.368 30 1 CGEF CCCCCCCC[C@@]1(O)OC(=O)c2c(O)cccc21 84703631 UYHZHIVTBCMZQW-MRXNPFEDSA-N 278.348 3.458 30 1 CGEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ncc[nH]1 299824522 CHWZLFKIROQLAG-LLVKDONJSA-N 286.356 3.418 30 1 CGEF CC[C@H](C)[C@@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1 587386093 HYYQGMXMULYEIV-MEDUHNTESA-N 272.348 3.241 30 1 CGEF CC#CCCCCCCCc1nc2cncnc2[nH]1 587957317 WZLSVCTWUWKEDQ-UHFFFAOYSA-N 256.353 3.259 30 1 CGEF C=C1CC[C@@]2(OC2(C)C)[C@@H](OC(C)=O)[C@@H]2C(C)=CC[C@@H]12 15160869 ZQBCZOCGILEUBO-QSJFSLAZSA-N 276.376 3.398 30 1 CGEF CCC1=C2c3ccc4n[nH]nc4c3C[C@]2(CC)CCC1=O 34003569 ZZRJPSUBAGGGKW-KRWDZBQOSA-N 281.359 3.437 30 1 CGEF C#C[C@H]1CCC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447125 LYELBDOZWWTAEI-FVMIAERFSA-N 282.339 3.005 30 1 CGEF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)S)CC2=O 587489622 CVECLJBRTVPVSO-RFAUZJTJSA-N 280.389 3.387 30 1 CGEF C=CCC[C@]1(CCC)NCCc2nc3ccccn3c21 962981962 IRKOQGLNULVXBX-KRWDZBQOSA-N 269.392 3.442 30 1 CGEF CN1[C@@H]2CC[C@@H]1CC(=NOCc1ccc(Cl)cc1)C2 102042785 VXLAZNLWNDDNHO-HUUCEWRRSA-N 278.783 3.469 30 1 CGEF CC(C)=C1C[C@]2(C)C(=CC(=O)O[C@@H]2c2ccoc2)C1=O 2356429457 VOSHSFQHIAVTDA-HZPDHXFCSA-N 272.300 3.119 30 1 CGEF C[C@]12CC[C@H]3[C@H](CCC4=CC(=O)C=C[C@H]43)[C@H]1CC[C@H]2O 2356635092 RZMNEHRPLFVXJO-PNVOZDDCSA-N 272.388 3.265 30 1 CGEF C#CC(CC)(CC)NCc1coc(-c2ccc(O)cc2)n1 72101831 SUVSSSYJQXOJRB-UHFFFAOYSA-N 284.359 3.329 30 1 CGEF CCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1 45366868 LKOKEOYUZBYMCC-GZTJUZNOSA-N 285.303 3.063 30 1 CGEF in-vivo COc1ccc(/N=C/[C@H]2C(=O)Nc3ccccc32)cc1 169687759 SFJOKEDKKKIQAU-NGWPFTMJSA-N 266.300 3.133 30 1 CGEF N#Cc1cn(-c2cc(C(=O)O)ccn2)cc1-c1cccs1 200851208 IKIPCEARFRPOFX-UHFFFAOYSA-N 295.323 3.171 30 1 CGEF C=C[C@@](C)(O)CC=C[C@](C)(O)CC=CC(C)(C)OCC 2356409998 YYWZMACVMSQXBX-IAGOWNOFSA-N 282.424 3.382 30 1 CGEF CN(C)CCCOc1ccc2c(c1)/C(=N/O)c1ccccc1-2 26578670 KHQOGKNUEVMKAQ-VHEBQXMUSA-N 296.370 3.224 30 1 CGEF Cc1c(/C=C/C(=O)c2coc3ccccc23)cnn1C 121364155 LZJIGRFBLUHJOQ-BQYQJAHWSA-N 266.300 3.371 30 1 CGEF COc1ccc(/C=C/C(=O)c2ccc(O)c(C)c2O)cc1 73198692 QEUBKBYPWLMSFQ-WEVVVXLNSA-N 284.311 3.311 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(O)cccc1C#N 587901448 CVNIWIZSMNQQHQ-UHFFFAOYSA-N 283.714 3.326 30 1 CGEF CCc1cc(O)ncc1C#Cc1cc(Cl)ccc1OC 587907797 GEKLKMZZFJUAOM-UHFFFAOYSA-N 287.746 3.411 30 1 CGEF C=CCNc1ccc(F)c(F)c1N1CCCCCC1=O 3226919 BOFMBAZGOKKGQV-UHFFFAOYSA-N 280.318 3.470 30 3 CGEF Cc1ccc([S@@+](O)Nc2cccc(C(=O)O)c2)cc1 3684691 UAJQKZNRQOELRR-IBGZPJMESA-O 276.337 3.171 30 1 CGEF CC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccccc1 8682067 BBQCLBDJNNZJKE-INIZCTEOSA-N 284.359 3.026 30 3 CGEF COC(=O)C=C1C(=O)C[C@H]2C=C(C)CC[C@H]2C1(C)C 2356799893 PKGIYLHNDMDARM-VXGBXAGGSA-N 262.349 3.057 30 1 CGEF C=C(CN(C)C)c1nc2cc(Br)cc(C)c2[nH]1 587190303 JPUJDYOIZFKRER-UHFFFAOYSA-N 294.196 3.209 30 1 CGEF COc1ccc(Cl)cc1C#Cc1csc(CN)c1 587919054 QNDBFHIINIPZBC-UHFFFAOYSA-N 277.776 3.269 30 1 CGEF C=C[C@@H]1OC(c2ccc(-c3ccccc3)cc2)=N[C@H]1CO 28389852 ZPSAIKXBLPQWSH-IRXDYDNUSA-N 279.339 3.046 30 1 CGEF Cc1nc2n(c1CC#N)CCC[C@@H]2OCc1ccccc1 26180147 CDOWFLNNCPEXOO-INIZCTEOSA-N 281.359 3.309 30 1 CGEF C=C[C@H]1CN2CC[C@@H]1C[C@H]2C(=O)c1ccnc2ccccc12 30731567 AEFOLTVWSRMXMW-IYOUNJFTSA-N 292.382 3.314 30 1 CGEF in-vitro CCOC(=O)[C@]1(CCCc2ccccc2)OC1(C)C 40818120 XEUPCIRNFOZUKM-INIZCTEOSA-N 262.349 3.120 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N(C)C)nc1 587908401 UALGLIZBVARBDN-UHFFFAOYSA-N 286.762 3.209 30 1 CGEF N#Cc1ccc(-c2nc3ccc(Cl)nc3[nH]2)cc1F 587145367 XONOJIXAPGBZKJ-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF C=CC[C@@H]1C[C@H](C)C[C@@H](C)[C@H]1c1c(O)ccn(O)c1=O 2356696742 ODZUXMMBQCCYKG-HKUMRIAESA-N 277.364 3.133 30 1 CGEF O=C1C(C2=NN[C@@H](c3ccccc3)C2)=C(O)c2ccccc21 249503 BFWXLNOWOOVMTC-CQSZACIVSA-N 290.322 3.243 30 1 CGEF biogenic CCCCCCC/C=C/C(=C/C=C/C(=O)O)CO 1911571650 LLSJTZKYHAGGNT-KROMFQCDSA-N 252.354 3.463 30 1 CGEF C=CCN1CCC[C@@]2(c3cccc(O)c3)CC[C@H]1C2 195263734 ZLLZQCWXBYOELP-DOTOQJQBSA-N 257.377 3.464 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]nc(O)c2c1 587908007 YUVWCEPKBZJINW-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF C=CCCC[C@@H](/C=C/C=C/C#CC#CC#CC)OC(C)=O 15270042 NVSMMABWNOXYSG-ASFMATSWSA-N 280.367 3.417 30 1 CGEF COc1ccc(/C(O)=C/C=N/c2cc(C)on2)cc1 101938829 MPZIJYCBGIQUAU-VXBLSONLSA-N 258.277 3.293 30 1 CGEF C/N=C(\S)[C@@]1(c2ccc(C)cn2)CCCS1 26736413 OXUOVGYWTQHVRY-LBPRGKRZSA-N 252.408 3.070 30 1 CGEF C=C1C[C@@]2(C)[C@H](CC1=C(C)C)[C@@](C)(O)CC[C@H]2O 2356484151 KFHFJXFHORJKGH-FZKCQIBNSA-N 250.382 3.201 30 1 CGEF CCCCCCC=C[C@@H]1CC2=C(O1)[C@@H](O)CCC2=O 2356584381 CPAQHEJNJNOQTQ-DOMZBBRYSA-N 264.365 3.280 30 1 CGEF CCCCCC/C=C1\CC[C@@H](CN2CCOCC2)C1=O 73390689 BTPDBCOSUSFBDS-NHKNYXOTSA-N 279.424 3.195 30 1 CGEF Cc1ccc(/C=N\Nc2cccc(C(=O)O)c2)s1 13133306 HOOITILMBYHXIK-ZSOIEALJSA-N 260.318 3.201 30 1 CGEF CCCCCCc1ccc(/C(C)=N/NC(N)=S)cc1 1857634126 OWTRBPDWTRCWRU-SFQUDFHCSA-N 277.437 3.367 30 1 CGEF CC1=C2NCc3cc(Cl)ccc3[C@@]2(C)CCC1=O 100819538 RUKBLWIKFNKEEG-OAHLLOKOSA-N 261.752 3.338 30 1 CGEF CC(C)=NNc1ncnc2sc3c(c12)CCCC3 49073477 RGPZZGZZHBXIIY-UHFFFAOYSA-N 260.366 3.378 30 1 CGEF N#C[C@@H](C(=O)c1ccco1)[C@H]1Nc2ccccc2S1 87613131 IYBLECWMWSVMMO-XPTSAGLGSA-N 270.313 3.146 30 1 CGEF N#Cc1c2n(c3c(Nc4ccccc4)ncnc13)CCCC2 653912918 XCXHUSAJEPRMFX-UHFFFAOYSA-N 289.342 3.383 30 1 CGEF COc1ccc(-c2nc3ccc(C#N)cc3[nH]2)c(Cl)n1 587083728 IIOAFJKJBSFTOR-UHFFFAOYSA-N 284.706 3.159 30 1 CGEF O=C1CCCC(=O)C1=C(O)c1ccccc1C(F)(F)F 100826763 JVXLPWVHRSZHCM-UHFFFAOYSA-N 284.233 3.297 30 1 CGEF C=C1CC[C@H](C(C)C)C[C@@H]2[C@H](C)[C@H](OC)[C@@H](O)[C@@H]12 2356565144 QKMAREIGOYKHRC-IATJYDTKSA-N 252.398 3.257 30 1 CGEF CC=CC#CC#CCCC=CC=CC(=O)N1CCCCC1 2356590112 DUJMIYMERWWLTA-UHFFFAOYSA-N 281.399 3.474 30 1 CGEF Cc1nc2c(OCCc3ccccc3)cccn2c1CC#N 27997134 VLUNKNXFPXMOPK-UHFFFAOYSA-N 291.354 3.330 30 1 CGEF C#C[C@@H](O)[C@]1(C)CC[C@H]2c3ccc(O)cc3CC[C@@H]2C1 40685218 PGUHDYUGHBUNJJ-BNEJOLLZSA-N 270.372 3.223 30 1 CGEF CCCCCCCCc1ccc(CC[C@](N)(O)CO)cc1 43482067 BKKVDWZESDOMLB-SFHVURJKSA-N 293.451 3.162 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)ccn1 587916944 UENVFFFOKUDVGI-UHFFFAOYSA-N 261.683 3.283 30 1 CGEF C=C(CN(C)C)c1nc2ccc(Br)c(F)c2[nH]1 587190760 NIUDRGRMJWLTAY-UHFFFAOYSA-N 298.159 3.039 30 1 CGEF N#Cc1c(-c2ccco2)[nH]c2cccc([N+](=O)[O-])c12 587646643 FZLGLYZBTPRBOF-UHFFFAOYSA-N 253.217 3.208 30 1 CGEF COc1ccc(Cl)cc1C#Cc1snc(C)c1C#N 587920215 FKARKAHAULQGCV-UHFFFAOYSA-N 288.759 3.385 30 1 CGEF CC(=O)c1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1 587158561 OGBZMOZMNFTRSP-UHFFFAOYSA-N 279.274 3.443 30 1 CGEF CC1(C)OC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21 8882 KUBMCHJRDVLYFG-UHFFFAOYSA-N 267.288 3.351 30 1 CGEF C[C@H](C(=O)O)c1ccc(C[C@H]2CCC/C2=N/O)cc1 101238143 VCLMVNTWRRBQPX-WIFDLYPDSA-N 261.321 3.048 30 1 CGEF O=C1N/C(=N\c2nccs2)S/C1=C\c1ccccc1 29059944 MEFREHLVGWIZPE-NTMALXAHSA-N 287.369 3.035 30 1 CGEF O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2ccccc21 34317250 UKIUPHJNZZDKGQ-NVNXTCNLSA-N 266.252 3.032 30 1 CGEF C=C(C)c1ccc([C@H]2C[C@H]3CC[C@H](N3)[C@H]2C(=O)OC)cc1 36270842 FIISMIHWBCMEDD-NCOADZHNSA-N 285.387 3.117 30 1 CGEF C=C(C)[C@H]1C[C@H]2CC[C@@H]1[C@H]1[C@H](CC[C@]1(C)O)[C@]2(C)O 85549893 FPFMUCXBJAQOOM-MIVAFSLGSA-N 264.409 3.137 30 1 CGEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cccc(O)c1 587905447 VEBXCMQFAUZAPK-UHFFFAOYSA-N 258.704 3.454 30 1 CGEF C=CC[C@@](C)(N)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587257507 CQYISPGUNFFBJU-GFCCVEGCSA-N 285.269 3.212 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(C)n1 587910894 XVKHBOIPDDUZLZ-UHFFFAOYSA-N 285.730 3.264 30 1 CGEF C#CC=C[C@@H]1[C@H](O)CCC[C@@]12CCC[C@@H](CCC=C=C)N2 2356414073 FQVXLUMKQROGDW-MKXGPGLRSA-N 285.431 3.339 30 1 CGEF C=C[C@H](O)C#CC#CC/C=C\C(=O)CCCCCC 238767865 YZWYOFZHILRDNO-IRVMHKCDSA-N 258.361 3.026 30 1 CGEF COCC/N=C(\C=C1/C=Cc2ccccc2N1C)SC 377605823 QSUIHOOEGFXGSH-IEZSIOEYSA-N 288.416 3.441 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCC=O)(C1CC1)O2 587404667 GSZPZUNRSSPXHT-KRWDZBQOSA-N 287.359 3.060 30 1 CGEF Cc1cc2c(cc1F)[C@]1(CCc3cc(C#N)ccc31)NCC2 962149500 WOGPRWYSXCQCGL-LJQANCHMSA-N 292.357 3.341 30 1 CGEF COc1ccc(/C=C2\C#CCCCCC#C[C@@H]2O)cc1 27860400 LMAYSGPUCDCGCU-ZWFBASDOSA-N 266.340 3.020 30 1 CGEF Cc1cc(/C=C2\CCC/C(=C\c3cc(C)no3)C2=O)on1 103250943 WQRQSIJLLSBIAF-QHKWOANTSA-N 284.315 3.499 30 1 CGEF Fc1cccc(/C=N/Nc2cnc3ccccc3n2)c1 103258045 UCDAZOPIKXWWPF-GIJQJNRQSA-N 266.279 3.215 30 1 CGEF C[C@@]1(c2ccccc2)OC(/C=C/c2ccncc2)=CC1=O 28219941 UQOFBYDNFXNLET-DVBCCOPCSA-N 277.323 3.493 30 1 CGEF C=C(C)c1ccc([C@@H]2C[C@H]3CC[C@H](N3)[C@@H]2C(=O)OC)cc1 29479183 FIISMIHWBCMEDD-LTIDMASMSA-N 285.387 3.117 30 1 CGEF O=C1C2=C3C4=C(C=CC(=O)[C@H]4C=C2)C=C[C@@H]3c2ccccc21 238745809 WRMKFXHNZVCYSC-UKRRQHHQSA-N 284.314 3.454 30 1 CGEF C=C(CN(C)C)c1nc2ccc(C(F)(F)F)cc2[nH]1 587191659 WWHRWMVVYFNMHM-UHFFFAOYSA-N 269.270 3.157 30 1 CGEF O=C1Nc2ccc(Cl)cc2/C1=N/N=C/c1cccs1 169309392 QWDVFIMALRTRAY-VIZOYTHASA-N 289.747 3.177 30 1 CGEF CC/C(=N/C)C1=C(O)C[C@H](c2ccccc2)CC1=O 4638338 OMUGXUSQVQVDRI-PAXVZKIFSA-N 257.333 3.426 30 1 CGEF COc1cccc(C=CC(=O)c2c(O)cccc2OC)c1 2356321491 UBCKGGLFYNMGCN-UHFFFAOYSA-N 284.311 3.306 30 1 CGEF CCNC[C@H]1C[C@H]1c1cccc2cc(C#N)ccc12 28960314 XBSVPEQHMQFQLW-RHSMWYFYSA-N 250.345 3.424 30 1 CGEF CN(O)/C=C\C(=O)Sc1ccc2ccccc2c1 27327775 LZPXLFGRWLNKMC-HJWRWDBZSA-N 259.330 3.293 30 1 CGEF Cc1cc(F)c2[nH]c(-c3ccc(N)c(C#N)c3)nc2c1 587248643 DGTSKEOZRGZCEX-UHFFFAOYSA-N 266.279 3.131 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)cnc1C 587903088 JNWHLPLFEHLGQH-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF CC1(C)CC(=O)C(=CSc2ccccc2O)C(=O)C1 1857773679 QMIHOBQOLZHNTC-UHFFFAOYSA-N 276.357 3.326 30 1 CGEF CC(C)[C@@H]1c2c(-c3ccccc3)n[nH]c2OC(=N)[C@@H]1C#N 169688401 HXTBJLLOMVCAAN-NEPJUHHUSA-N 280.331 3.326 30 1 CGEF C/C(=N\N=C(/S)N1CCCC1)c1nccc2ccccc12 27989615 XZPYHXHNSZBVPF-LDADJPATSA-N 298.415 3.340 30 1 CGEF CCCCOc1ccc([C@H](C)N(O)C(C)=O)cc1 29570028 BQOAJAIUXPRROV-NSHDSACASA-N 251.326 3.164 30 1 CGEF CN(C)c1cccc(-c2nnc(SCCCC#N)o2)c1 4092748 KWXSHFONCBQGCT-UHFFFAOYSA-N 288.376 3.198 30 3 CGEF O=C1C(/C=N/Cc2ccco2)=C(O)c2ccccc21 6531015 ZGBDCDFRIWVUIB-CXUHLZMHSA-N 253.257 3.016 30 1 CGEF O=C(O)CCC/N=C1/C(=O)c2ccccc2-c2ccccc21 103195615 DXHQUFUMMRNIOE-HTXNQAPBSA-N 293.322 3.204 30 1 CGEF CCC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 28376331 SHTYMZFGTRRKAH-UHFFFAOYSA-N 254.285 3.273 30 1 CGEF Cc1ccc(/C=C2\CCC[C@H](CN3CCOCC3)C2=O)cc1 36469902 BNYFVHRIRVJHGM-VJSYINPZSA-N 299.414 3.080 30 1 CGEF COc1ccc(NN/C(=C\N=O)C(=O)c2ccccc2)cc1 33336713 KBGIAKPKXQSFET-PTNGSMBKSA-N 297.314 3.102 30 1 CGEF N#Cc1ccc([C@@H](c2ccc3cc[nH]c3c2)n2cncn2)cc1 40881105 MKOSMEBPRDYEEZ-SFHVURJKSA-N 299.337 3.269 30 1 CGEF O=C(NO)c1ccc(CNc2ccc(Cl)cc2)cc1 40845155 XIWCPYBZRNWCPD-UHFFFAOYSA-N 276.723 3.071 30 1 CGEF N#Cc1sc2nc[nH]c(=O)c2c1-c1ccc(Cl)cc1 96929462 ZACCWEYLIIVQQJ-UHFFFAOYSA-N 287.731 3.177 30 1 CGEF C=C[C@H](O)c1ccc(OCCCN2CCCCC2)cc1 96258604 QGMUPTINCBOLIA-KRWDZBQOSA-N 275.392 3.161 30 1 CGEF N#Cc1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c1 587970050 XPZPJTBMKFGCLA-TZTHQDNISA-N 291.354 3.081 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C(N)=O)c(C)c1 587903251 BGFJZFJFPQPYGZ-UHFFFAOYSA-N 299.757 3.156 30 1 CGEF CC=NOC(=O)C(CC)(C(F)(F)F)C(F)(F)F 2356831299 JNZYZVOJAJCPOR-UHFFFAOYSA-N 265.153 3.056 30 1 CGEF COc1ccc(/C(=N/O)Nc2cccc(F)c2)cc1 72181800 YSJGOKAJUUINIQ-UHFFFAOYSA-N 260.268 3.082 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1CO 587916345 ICPJBQMWGDRTDY-UHFFFAOYSA-N 290.721 3.380 30 1 CGEF COc1ccc(Cl)cc1C#CCc1cnc(Cl)nc1 587898517 MEQZTMRNXSCPSN-UHFFFAOYSA-N 293.153 3.386 30 1 CGEF C/C=C(\NC(=O)CCCCCCCCC)C(=O)O 43322429 TWKPDTKEVQZLML-QCDXTXTGSA-N 255.358 3.232 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC[C@H](OC(C)=O)C(C)=C2C1 2356330853 BXNPZLISNVPPDU-UKPHBRMFSA-N 292.375 3.476 30 1 CGEF C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCC#N 100871223 GTXYIOXMYVVGEC-DOPJRALCSA-N 284.403 3.220 30 1 CGEF COc1cc(NCCCC/C=N/O)c2ncccc2c1 29306381 ADXNERXEBGCYSX-GIJQJNRQSA-N 273.336 3.286 30 1 CGEF COc1ccccc1C(=O)/C=C/c1ccc(C=O)cc1 84688005 CYUMXTYQVDGQAQ-ZHACJKMWSA-N 266.296 3.404 30 1 CGEF C#Cc1cc(NC(=O)c2cc(Cl)ccc2O)ccc1F 95574559 MRLSVABNXWLECU-UHFFFAOYSA-N 289.693 3.418 30 1 CGEF O=[N+]([O-])c1cccc2[nH]c(C=NOCc3ccccc3)nc12 587189855 DZTAWOFZTQXHTA-UHFFFAOYSA-N 296.286 3.022 30 1 CGEF CCOc1ccccc1OCc1nc2cccc(C#N)c2[nH]1 587779669 CEDVURMYFRGKOQ-UHFFFAOYSA-N 293.326 3.412 30 1 CGEF N#Cc1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1 587058414 FXKJYMAEKIVOCZ-AWEZNQCLSA-N 283.718 3.170 30 1 CGEF C#CCNc1ccc2ncc(-c3ccccc3)nc2c1 1857565800 FFPMSDCDCNAVLW-UHFFFAOYSA-N 259.312 3.342 30 1 CGEF C=C[C@@](C)(O)C[C@@H](O)C=C(C)CC=CC(C)(C)OCC 2356673737 OGHSEVKPDXCQBL-DOTOQJQBSA-N 282.424 3.382 30 1 CGEF Oc1ccc(C#C/C=C/COc2ccc(O)cc2)cc1 34189284 GXRXAVMCQJHRCM-HNQUOIGGSA-N 266.296 3.085 30 1 CGEF biogenic,in-vitro O/N=C(\NC1CCCCC1)c1c(F)cccc1F 72179968 OLOOTDNUDYXBTG-UHFFFAOYSA-N 254.280 3.023 30 1 CGEF C=C[C@H](O)C#CC#CC[C@H](O)CCCCCCCC 85831994 WNSUMUNACHNURC-DLBZAZTESA-N 262.393 3.042 30 1 CGEF endogenous,in-man N#Cc1ccc2[nH]c3nc(N)nc(-c4ccccc4)c3c2c1 136466310 CTIOGENVKBHXCA-UHFFFAOYSA-N 285.310 3.232 30 1 CGEF COc1ccc(O)c(/C=C/C(=O)c2ccccc2)c1 96284401 GWMOCIJZCVUCPS-VQHVLOKHSA-N 254.285 3.297 30 1 CGEF C=C(C)[C@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(C)[C@@H](O)C2 473127361 WATWOEXGUMDWTP-RKOFLFEYSA-N 278.392 3.238 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2cc(F)ccc2[nH]1 587158178 LGAVKDHDPBCROP-UHFFFAOYSA-N 255.227 3.380 30 1 CGEF C[C@H](Oc1ccc(C#N)cc1)c1nc2c(Cl)ncnc2[nH]1 587191514 QWUAHPDFGVGUKM-QMMMGPOBSA-N 299.721 3.018 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc2c1CC[C@@H]2O 587911317 PJWKAOOBTVACMW-INIZCTEOSA-N 299.757 3.123 30 1 CGEF C[N+]1(C)CCCC[C@@H]1/C=C1\CCc2ccccc2C1=O 13554151 HNPYWUGHXZGMBB-QJPKHSJYSA-N 270.396 3.371 30 1 CGEF C/C(=N\CC1(CC(=O)O)CCCCC1)c1ccccn1 103217878 GAAUZBDWBVROSG-QGOAFFKASA-N 274.364 3.316 30 1 CGEF C=C1C[C@H]2Cn3c(S)nc4cc(Cl)cc(c43)CN2C1 27872459 FCKQZBVNHMVXRS-NSHDSACASA-N 291.807 3.123 30 1 CGEF COc1ccc(C(=O)C2=Cc3ccc(OC)cc3OC2)cc1 28526622 WVCXIFMPYBDBAH-UHFFFAOYSA-N 296.322 3.363 30 1 CGEF N#Cc1cccc(-n2nc3cc2Oc2ccc(F)cc2-3)n1 587875966 WPMVFANWWFWYKD-UHFFFAOYSA-N 278.246 3.051 30 1 CGEF N#Cc1nc(Cl)cc2nc([C@H]3CCCC(=O)CC3)[nH]c12 586883698 FRHWNTLQWIDDBU-QMMMGPOBSA-N 288.738 3.100 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cn(C)nc1C1CC1 587909690 YVINUSAYWHCIFE-UHFFFAOYSA-N 286.762 3.359 30 1 CGEF C[C@H](C#N)c1cccc(-c2nc3nc(Cl)c[nH]c-3n2)c1 587187485 HZRAZPVVNYEKJA-MRVPVSSYSA-N 283.722 3.252 30 1 CGEF CN(/C=C/c1ccccc1)C(=O)[C@@H]1O[C@H]1c1ccccc1 5957048 SZEAIHVOVOPANP-AONBVXOQSA-N 279.339 3.256 30 1 CGEF endogenous,in-man CCN(CC)C[C@H]1O[C@@H]1C12CC3CC(CC(C3)C1)C2 1857537475 FKMFQRBTMYFXIF-ZDNWDLKRSA-N 263.425 3.312 30 1 CGEF CC1(C)C=C(n2cccc2[N+](=O)[O-])c2cc(C#N)ccc2O1 29346416 LVWYKGGDDSHXMF-UHFFFAOYSA-N 295.298 3.328 30 1 CGEF C=C(CC)C(=O)c1ccc(O[C@H](C)C(=O)OC)c(C)c1C 28713776 JHAMUYDNMYWYKU-CYBMUJFWSA-N 290.359 3.393 30 1 CGEF O=c1cc(-c2ccccc2)oc2cc(OC[C@@H]3CO3)ccc12 29549766 HRBONZGCDXSQOZ-CQSZACIVSA-N 294.306 3.238 30 1 CGEF C[C@H](C=O)CC[C@@H](N)CCCCCCCC=CC(=O)O 2356620600 YLDRLYAELXSDTC-GJZGRUSLSA-N 283.412 3.300 30 1 CGEF Clc1cncc(Cl)c1N/N=C\c1ccncc1 34890789 XVYSWTLMGNJWKT-BNCCVWRVSA-N 267.119 3.229 30 1 CGEF O=C1C=C(c2ccccc2)[S@@](=O)c2ccccc21 253641140 QGMPXYBAXDVOTR-SFHVURJKSA-N 254.310 3.032 30 1 CGEF COc1ccc2c(c1)C(=O)/C(=C/c1ccccc1OC)O2 169516008 AFLKCLMPPZSEFR-SXGWCWSVSA-N 282.295 3.320 30 1 CGEF C=C1/C=C/[C@@H](OC)[C@@H](C)CC(=O)c2c(C)coc2C1 156783283 KYVMPRMAGALGDM-YNVXZPTESA-N 260.333 3.480 30 1 CGEF COc1ccc(/C(=N/O)Nc2ccc(F)cc2)cc1 72184218 SEBDXGRBWIDPMS-UHFFFAOYSA-N 260.268 3.082 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(Cl)n1 587910722 PIESDOGSTDVXHK-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc([C@H](C)O)c1 587907984 JIFPQUPOATVHMQ-NSHDSACASA-N 287.746 3.197 30 1 CGEF C=CCC(C)(C)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587954476 WMJIBEZRXNVOOG-UHFFFAOYSA-N 299.418 3.249 30 1 CGEF CCC(C)(C)C(=O)N(O)Cc1cc(F)c(F)c(F)c1 1772619685 VSYNEONYSKETLK-UHFFFAOYSA-N 275.270 3.258 30 1 CGEF Oc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCO2 6553078 NGXUWAROBJWYLJ-CAOOACKPSA-N 280.283 3.353 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(N)c(C#N)c3)nc2c1 587249208 KGRSZKSHLJMQJM-UHFFFAOYSA-N 293.717 3.209 30 1 CGEF N#Cc1cccc2nc(-c3cc4cc(N)ccc4o3)[nH]c12 587252653 HODGVXQGDVALTQ-UHFFFAOYSA-N 274.283 3.430 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cn2ncnc2cc1C 587912762 NLEAQJCFODNLFD-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF N#CCc1c(-c2cccnc2)[nH]c2cc([N+](=O)[O-])ccc12 587648886 NRARMWXGGZQBQN-UHFFFAOYSA-N 278.271 3.204 30 1 CGEF COc1ccc2/c(=N\N=C/c3ccccc3)cc(C)[nH]c2c1 64574065 FACSCIBTNBDOJV-UNOMPAQXSA-N 291.354 3.420 30 1 CGEF Oc1ccccc1C=NC[C@@H]1CCCN2CCCC[C@H]12 2356850003 PZKPUCBACATPMB-GOEBONIOSA-N 272.392 3.076 30 1 CGEF O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc[nH]1 98084202 KYXZRVWDPKJJNO-ZZXKWVIFSA-N 276.679 3.472 30 1 CGEF CC(=O)O[C@H]1CC(C)=C[C@H]2C(=C(C)C)C(=O)C[C@H](C)[C@@H]12 238738927 BSBRAGCIPZABGI-MOWSHJCCSA-N 276.376 3.446 30 1 CGEF N#CCC[C@H]1CC[C@]2(CCCN(C(=O)C3CCCC3)C2)O1 96019048 OSWYCLURYNAUME-RDJZCZTQSA-N 290.407 3.021 30 3 CGEF C=C1CCC=C(C)C(=O)[C@H](OC(C)=O)[C@H]2[C@H]1CC2(C)C 263638274 SXWKLEULMBLXJM-SQWLQELKSA-N 276.376 3.446 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C)c(C#N)c1)O2 587386310 JFCRGHBTLXPFLF-QGZVFWFLSA-N 292.338 3.464 30 1 CGEF C/C=C/C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587876239 BEIMAKVCQIFNRT-NSCUHMNNSA-N 282.170 3.232 30 1 CGEF CCN(CC)C(=O)CCCCCCCC[C@H]1CO1 5807539 PGTBVUYPUTVKDJ-AWEZNQCLSA-N 255.402 3.374 30 1 CGEF c1ccc(N/N=C(/Cn2ccnc2)c2ccccc2)cc1 103215343 AYKKVYQBNCOUAP-JZJYNLBNSA-N 276.343 3.400 30 1 CGEF COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(C)cc1 45354666 AKMLJGLXRDIUIP-BQYQJAHWSA-N 284.311 3.311 30 1 CGEF C#Cc1ccc(F)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587382625 SRPOUUDFBZMZFH-QGZVFWFLSA-N 295.313 3.404 30 1 CGEF COC(=O)C[C@@H]1CCC(=O)/C1=C/C1CCCCC1 1857656890 ZCXORXPNCCFBPR-OQZOHAQUSA-N 250.338 3.035 30 1 CGEF Cc1cc(C)c(NC(=O)/N=C2\CCCN2C)c(C)c1 169315552 YQCOPUFUXDAAKF-DTQAZKPQSA-N 259.353 3.268 30 1 CGEF COc1cc(O)ccc1C(=O)/C=C\c1ccccc1 205115408 VLEOOBKBMSIDKF-YFHOEESVSA-N 254.285 3.297 30 1 CGEF CC(C)c1cnc(C(=O)/C=C/c2ccccc2O)cn1 103196150 ITYFEJCSHIFTBZ-BQYQJAHWSA-N 268.316 3.202 30 1 CGEF C=C[C@@H]1CC=C(CC)[C@H](C(=O)OC)[C@H]2CC(=O)C=CC[C@@H]12 2356789327 DDGDRGAZVLMZTL-ZCPGHIKRSA-N 288.387 3.469 30 1 CGEF N#Cc1cccc(COc2ccc(CCC(=O)O)cc2)c1 71318704 YKKZNRIWXKPTPW-UHFFFAOYSA-N 281.311 3.154 30 1 CGEF CC(=O)OC1=C([C@@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O 139920755 WZPQOPUJQODOBB-NSHDSACASA-N 290.359 3.284 30 1 CGEF N/C(CS)=N/CC(c1ccccc1)c1ccccc1 147263739 JMYFDPMPGVAKGK-UHFFFAOYSA-N 270.401 3.106 30 1 CGEF C=C1C(=O)O[C@@H]2C/C(C)=C/[C@H](C)C[C@@]3(C)O[C@H]3C[C@H]12 238780244 ALZAUQVBTYKTMB-DBVADRNMSA-N 262.349 3.008 30 1 CGEF CCCCCCCC(=O)Nc1ccc2[nH]c(=N)ncc2c1 1857572547 CJNLHPCCXZQGBF-UHFFFAOYSA-N 286.379 3.341 30 1 CGEF C#C[C@H](c1ccc(O)cc1)[C@H](C#C)c1ccc(O)cc1 13470347 SNPIZVSBDKYJEJ-QZTJIDSGSA-N 262.308 3.232 30 1 CGEF C=C[C@]1(C)C[C@H](O)[C@](OC(C)=O)(C(C)C)C[C@@H]1C(=C)C 2356515361 MAEYHNLIMUMZET-YYIAUSFCSA-N 280.408 3.484 30 1 CGEF C=CCC(C)(C)c1nc2cc3c(cc2[nH]1)OCCO3 587954319 OSHAZMLWOONVNK-UHFFFAOYSA-N 258.321 3.188 30 1 CGEF CSC(C=C1C=Cc2ccccc2N1C)=NCCCO 1857540896 YBIXHWVOFVVNLN-UHFFFAOYSA-N 288.416 3.177 30 1 CGEF O=C(O)c1ccc(O/N=C/c2cc(F)cc(F)c2)cc1 13611013 JCQBTPMSTIWORU-CAOOACKPSA-N 277.226 3.076 30 1 CGEF O=C1O[C@]2(O[C@H]2c2ccc(Cl)cc2)c2ccccc21 1633471 KSCCPTWNTQSSNP-DZGCQCFKSA-N 272.687 3.435 30 1 CGEF CO[C@]1(c2cccc(C#N)c2)CCCC[C@@H]1CN(C)C 29129013 PEFNNJLMNBFNNG-SJORKVTESA-N 272.392 3.152 30 1 CGEF C=C(C)Cn1cc(Br)c(=O)c2ccccc21 103266887 CNTCPQIKXCIRBN-UHFFFAOYSA-N 278.149 3.340 30 1 CGEF CC=C(C)C(=O)O[C@@H]1C(=O)C(C)=CC[C@@H]1C(C)C 2356487384 YUPSFIUMVWFKIR-OCCSQVGLSA-N 250.338 3.056 30 1 CGEF C(#Cc1c[nH]cn1)CCN1CCC(c2ccccc2)CC1 26672375 ZALGNZKPJDVGDG-UHFFFAOYSA-N 279.387 3.031 30 1 CGEF CCCCCCCC=CC=CCCC=C[C@@H](O)[C@H](N)CO 2356664314 PZVYDNWEQXJZPQ-QZTJIDSGSA-N 295.467 3.476 30 1 CGEF N#Cc1ccc2nc(/C=C/c3ccc(N)cc3)[nH]c2c1 587251764 NFNFBAMFSWTTRO-XBXARRHUSA-N 260.300 3.187 30 1 CGEF COc1ccc(O)cc1C#Cc1cc(Cl)ccc1OC 587901682 NBYCENXXFDUZGM-UHFFFAOYSA-N 288.730 3.463 30 1 CGEF O=[N+]([O-])c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587191816 NZDYYDKIVBDVFY-UHFFFAOYSA-N 296.286 3.022 30 1 CGEF O=C1C=C[C@]2(C1)NCCc1cccc(-c3ccccc3)c12 962670321 QJFNZXNBOPSYRG-LJQANCHMSA-N 275.351 3.224 30 1 CGEF CCc1ccc([C@@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 214959 OXFHLINLDFMSER-INIZCTEOSA-N 298.386 3.246 30 1 CGEF CCCN1C[C@H](CC#N)C[C@@H]2c3cccc(O)c3CC[C@H]21 28018964 VNNRJJRWTQEDPL-KBRIMQKVSA-N 284.403 3.436 30 1 CGEF COc1ccc([C@H]2CC=CC[C@@H]2C#N)c(OC)c1OC 28770617 YMSJGHDALRIUAE-NEPJUHHUSA-N 273.332 3.286 30 1 CGEF C=CCN1CC[C@@]2(c3cccc(O)c3)CC=CC[C@H]2C1 27635334 OEKDYIGSFZFXNK-FUHWJXTLSA-N 269.388 3.488 30 1 CGEF CC(=O)OCC(C)=C1C[C@H]2O[C@]2(C)CCC=C(C)CC1=O 2356510415 YCUSOVRDYULQDW-IAGOWNOFSA-N 292.375 3.113 30 1 CGEF C=C[C@H](O)/C=C/C#C[C@@H](O)/C=C/CCCCCCC 85831964 LCHMNLCUPRABCV-HPAMMFHRSA-N 262.393 3.371 30 1 CGEF endogenous,in-man C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587964208 ZZFPOARTZNKZDC-WPRPVWTQSA-N 287.750 3.246 30 1 CGEF O=[N+]([O-])c1cc2nc(C#Cc3ccccc3)[nH]c2cc1F 587953802 UVOFKALBIQGWLZ-UHFFFAOYSA-N 281.246 3.010 30 1 CGEF COC(=O)/C1=C\CC(C)(C)/C=C/C(=O)[C@H](C)CCC1 1772643502 ZREQRFZRNQOTPB-MYDPGKQKSA-N 264.365 3.447 30 1 CGEF C=C[C@H](C)N1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C 13726178 UKEVPQXYIJDXEL-GGNLRSJOSA-N 271.404 3.491 30 1 CGEF C=C(C)c1ccc([C@@H]2C[C@@H]3CC[C@H](N3)[C@@H]2C(=O)OC)cc1 100779700 FIISMIHWBCMEDD-LUKYLMHMSA-N 285.387 3.117 30 1 CGEF C#CC[C@@H]1CCCc2ccc(OC(=O)N(C)C)cc21 27621039 XSFXVFBRSREQBM-GFCCVEGCSA-N 257.333 3.190 30 1 CGEF Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1 71294742 LDAUFMYFIINTDH-OAHLLOKOSA-N 283.400 3.444 30 1 CGEF N#CC[C@H]1CN[C@H]2Cc3c(Cl)[nH]c4cccc(c34)[C@@H]2C1 83924052 QSRIXAFISHOVGA-PUYPPJJSSA-N 285.778 3.353 30 1 CGEF in-vitro Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(O)c1 96914994 MEYPBAPJIZHUNZ-FPYGCLRLSA-N 257.264 3.010 30 1 CGEF N#Cc1cc(O)cc(-c2nc3ccc(Cl)cc3[nH]2)c1 587192231 XAKUDSPSQJJQOB-UHFFFAOYSA-N 269.691 3.461 30 1 CGEF N#Cc1cccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c12 587968315 ADNLDMCEJKDAOA-HSWDOOTBSA-N 291.354 3.081 30 1 CGEF C#Cc1cccc(-c2nc3cc(Cl)cnc3[nH]2)c1 586880227 MHJLYDGYMZTPLN-UHFFFAOYSA-N 253.692 3.260 30 1 CGEF COc1cc2c3c(c1)O[C@@H](C(C)(C)CCC#N)[C@@H](C2)C3=O 587428239 IXKPDZBNVZIOHA-BLLLJJGKSA-N 285.343 3.141 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(F)c(C#N)c1)O2 587380526 AMEAPGKDCRZABL-INIZCTEOSA-N 296.301 3.295 30 1 CGEF CN1CCCC[C@H]1/C=C1\C(=O)CCc2ccccc21 13554156 IKOISXUHUSCVOV-QXPQOBGOSA-N 255.361 3.070 30 1 CGEF C=CC[C@@](O)(CCN1CCCCC1)c1ccccc1 2479504 WPTUIKQWBXRYPF-QGZVFWFLSA-N 259.393 3.326 30 3 CGEF C/C(=N/Cc1ccco1)C1=C(O)c2ccccc2C1=O 102920552 NAEDMRTYAYSMQX-YVLHZVERSA-N 267.284 3.406 30 1 CGEF C#CC(=O)[C@@]1(C)CC[C@H]2c3ccc(O)cc3CC[C@@H]2C1 26388653 HYTVYLVVJDEURY-QBIMZIAESA-N 268.356 3.431 30 1 CGEF O/N=C1\CCc2cc(-c3c[nH]nc3-c3ccncc3)ccc21 40979960 HNYYFWGWLSEHQF-LTGZKZEYSA-N 290.326 3.263 30 1 CGEF N#Cc1ccc2oc(C3=CN4CCC3CC4)cc2c1 13757468 XCYWQSIELKTIEB-UHFFFAOYSA-N 250.301 3.371 30 1 CGEF Cc1ccc(/C=N\Nc2ccc(C(=O)O)cc2)s1 15953037 FNWXHDFKMDFCKM-ZSOIEALJSA-N 260.318 3.201 30 1 CGEF N#Cc1ccc2c(c1)-c1[nH]c3ccccc3c1CC(=O)N2 13532088 UQYAOCPYYWTPID-UHFFFAOYSA-N 273.295 3.201 30 1 CGEF C#C[C@@]1(C2CC2)c2cc(Cl)ccc2NC(=O)N1C 3789089 RYAIGLAQMMFJFE-CQSZACIVSA-N 260.724 3.056 30 1 CGEF C/C=C\C#CC#CCC/C=C/C=C\C(=O)N1CCCCC1 213294623 DUJMIYMERWWLTA-LRXITIABSA-N 281.399 3.474 30 1 CGEF C#CCSc1c(SCC#CCO)cnc2ccccc12 40898321 MYAQVQSUYORPFK-UHFFFAOYSA-N 299.420 3.048 30 1 CGEF O=C1/C(=C/c2ccc(F)cc2)COc2cc(O)ccc21 96917207 BCWCHRYXGNUZLX-YRNVUSSQSA-N 270.259 3.190 30 1 CGEF CC(C)(C)c1ccc2nc(-c3cnc(C#N)s3)[nH]c2n1 587021988 MYNYKCZFMOIFDW-UHFFFAOYSA-N 283.360 3.251 30 1 CGEF COC(=O)C[C@H]1CCC(=O)/C1=C/C1CCCCC1 1857656889 ZCXORXPNCCFBPR-AUWXEVLLSA-N 250.338 3.035 30 1 CGEF COc1ccc([C@H]2OC(O)=C(C)C(=O)C2(C)C)cc1OC 2491638 JXPNHRZUFGCGPR-CQSZACIVSA-N 292.331 3.160 30 1 CGEF C=C[C@]1(COC(C)=O)CC[C@@H](C(C)(C)O)C[C@@H]1C(=C)C 2356415630 QODWLPHYAHFAIW-BFYDXBDKSA-N 280.408 3.485 30 1 CGEF OCCCCC#Cc1ccccc1C#Cc1ccc(O)cc1 28648771 ZTMMUWGZXNOEOD-UHFFFAOYSA-N 290.362 3.306 30 1 CGEF C=CC(C)(C)[C@@H](C(=O)C=C(O)c1ccccc1)C(=O)OC 2356652017 LMDDTBBMVTYWJQ-HNNXBMFYSA-N 288.343 3.156 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2Cc1ccnc2ccc(O)cc12 2356784414 ONIPOSXLSBFFOM-YCPHGPKFSA-N 294.398 3.379 30 1 CGEF C=CCN1CN(C2CCCCC2)CSC1=S 31905326 KSCVKHUKEGAULY-UHFFFAOYSA-N 256.440 3.056 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CCC(=O)[C@]2(C)C1 85492154 CRXWIWHBLVNJSP-XDYICZGBSA-N 250.338 3.049 30 1 CGEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1nc(C)ccc1N 587910463 CCSYGANTZZTDRY-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF COc1ccc(Cl)cc1C#Cc1n[nH]c2cccnc12 587912117 GSFPDRYHNXCXRS-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF N#Cc1cccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12 586887415 UDQDREUSLRZOGW-MDZLAQPJSA-N 277.327 3.073 30 1 CGEF CCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCCOC 13835251 ZDTIILJFCSYVEX-ZRUZONQBSA-N 272.388 3.249 30 1 CGEF CCCC1=C(OC)C(=O)c2c(C)cc(Cl)nc2C1=O 1649943 DIIFPMMVAZCIQO-UHFFFAOYSA-N 279.723 3.123 30 1 CGEF N#Cc1c(N2CC[C@@H]3CCCC[C@H]3C2)[nH]c2cccnc12 58513750 DUWJBFMBUZVNMB-STQMWFEESA-N 280.375 3.451 30 1 CGEF COc1cc(O)c2c(c1)O/C(=C\c1ccccc1)C2=O 29128659 HIVBQADDFWUNRY-AUWJEWJLSA-N 268.268 3.017 30 1 CGEF COC(=O)c1sc(-c2ccc(Cl)cc2)nc1C#N 71319126 TUCONPRGHCVDIV-UHFFFAOYSA-N 278.720 3.122 30 1 CGEF CCCCCCCC(=O)NCCCC[C@H]1CCC(=O)O1 49881565 VXQKZEXNKGALDL-AWEZNQCLSA-N 283.412 3.339 30 1 CGEF CCCCCCCCCCCCCC(=O)NC(CN)CN 43352394 OJTHIEYLGBDOHW-UHFFFAOYSA-N 299.503 3.090 30 1 CGEF CC1=CC(=O)[C@](C)(C/C(C)=C\C(=O)O)C[C@@H](C)C1 85996560 FBHGNSRUMXJCEA-RWZOGLMHSA-N 250.338 3.359 30 1 CGEF C#CCN(Cc1cc(O)n[nH]1)c1cc(Cl)cc(Cl)c1 95585362 XPTQIQYZYHYAES-UHFFFAOYSA-N 296.157 3.062 30 1 CGEF CCCc1c(O)ccc2c1O[C@](C)(CCCC=O)CC2=O 587489119 MEYFXNZCZOIDTG-QGZVFWFLSA-N 290.359 3.438 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C#N)cc1 587905325 QQQRWWJOXVWTDA-UHFFFAOYSA-N 295.725 3.455 30 1 CGEF COc1cc(C[C@@]2(C)SC(O)=C(C)C2=O)cc(OC)c1 101035992 ZORMHJZYDWSYKG-OAHLLOKOSA-N 294.372 3.110 30 1 CGEF CCCC#CC#C[C@H](O)[C@H]1O[C@@H]1CCCCCCC 2356529531 JPZZJVIGQOKIEP-GVDBMIGSSA-N 262.393 3.282 30 1 CGEF CCCCCCCCCC=C1C(=O)O[C@](C)(OC)[C@H]1O 2356600323 HYRMWBVOZFMSIF-HOCLYGCPSA-N 284.396 3.334 30 1 CGEF COc1cc(O)c(/C=C\C(=O)c2ccccc2)c(O)c1 213145269 OZYYOEPXLCPMGL-FPLPWBNLSA-N 270.284 3.003 30 1 CGEF COc1ccc2c(c1)/C(=N\O)c1c-2n(C)c2ccccc12 95588918 FHQBOAVOCXEPIB-FBMGVBCBSA-N 278.311 3.394 30 1 CGEF C#Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586992764 ZICFTQIBZLCDFH-UHFFFAOYSA-N 271.275 3.133 30 1 CGEF C=C(C)[C@H]1CC=C(C)[C@@](O)(CSc2nccn2C)C1 5130578 MEKGYPNHDQNOLM-ZFWWWQNUSA-N 278.421 3.176 30 1 CGEF C#C[C@]1(O)CC[C@H]2C[C@@H]3[C@@H](CCC4=CC(=O)CC[C@H]43)C[C@@]21C 169338154 FQGICGMVLPPTNE-AFMPOKAISA-N 298.426 3.493 30 1 CGEF C=C[C@@H](O)c1ccc(O)c(-c2cc([C@H](O)C=C)ccc2O)c1 1857655131 HDPDEIQWDTXRAZ-HZPDHXFCSA-N 298.338 3.204 30 1 CGEF CCOC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 3013294 IYUOVYNTZPFGOF-UHFFFAOYSA-N 292.097 3.223 30 1 CGEF biogenic C=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1C2(C)C 26748387 QQDASVBGKXVGEY-FUHWJXTLSA-N 271.404 3.493 30 1 CGEF CN(O)C(=O)/C=C/c1cccc(-c2ccccc2)c1 28107231 CXMSWAWAJRLYBE-ZHACJKMWSA-N 253.301 3.214 30 1 CGEF in-vivo C[C@]1(CO)CC[C@@H]2c3ccc(O)cc3CC[C@H]2[C@@H]1CC#N 34063495 ZXEUHPLVPHYSNH-ZJPYXAASSA-N 285.387 3.360 30 1 CGEF COc1ccc2c(c1)CCC(=Cc1ccncc1)C2=O 1857611185 OMJQCRYAFOMMKI-UHFFFAOYSA-N 265.312 3.303 30 1 CGEF O=C(CCCCCCc1cnc(-c2ccccc2)o1)NO 13554047 SWEMAKOLMDHTKE-UHFFFAOYSA-N 288.347 3.340 30 1 CGEF C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C\[C@H](OC(C)=O)[C@@H]12 14453454 ORJVLIMAQARNOU-SCBHEFLASA-N 290.359 3.092 30 1 CGEF endogenous,in-man CCCCCCCCCCC[C@H](O)C1=C[C@@](C)(O)OC1=O 203703681 ZPFUDCQCVXLEDZ-RDJZCZTQSA-N 298.423 3.460 30 1 CGEF CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2cccc(F)c2)c1 58547983 NUMYWFMJBRKTKR-FNORWQNLSA-N 299.301 3.386 30 1 CGEF N#Cc1c(-c2cccnc2)cc(-c2ccc(F)cc2)nc1N 20058400 LKRNFDOOFOEWNH-UHFFFAOYSA-N 290.301 3.404 30 1 CGEF C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)CC[C@H]12 2356535117 XENYZNVJFQEFDC-OWCLPIDISA-N 290.359 3.092 30 1 CGEF CCCC[C@H](N)c1cc(-c2ccccc2O)nc(N)c1C#N 28347203 NTAHTPBAKPQOHK-AWEZNQCLSA-N 296.374 3.098 30 1 CGEF COC1=CC(O)=C2C(=O)C=C(c3ccccc3)O[C@@H]2C1(C)C 40939528 MPPABGGJOHVNIT-KRWDZBQOSA-N 298.338 3.378 30 1 CGEF CC(=O)O[C@@H]1C[C@]2(C)C[C@@H]([C@]3(C)CCC[C@]23C)[C@@]12CO2 231212601 RPIPUNFNXUXZEF-DBWAAGBOSA-N 278.392 3.314 30 1 CGEF CNCc1ccc(C#Cc2cc(Cl)ccc2OC)o1 587912676 VEWMOTTYARARTE-UHFFFAOYSA-N 275.735 3.061 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)CCN2 587910238 QTJQHSAYFGWNRZ-UHFFFAOYSA-N 284.746 3.111 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccncc1[N+](=O)[O-] 587902601 IAKLDMDZFAOYCF-UHFFFAOYSA-N 288.690 3.052 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C=O)cn1 587910455 BMYJPBVKYNUQMS-UHFFFAOYSA-N 285.730 3.264 30 1 CGEF C(=N\NC1=Nc2cccc3cccc1c23)\c1ccccn1 12729225 DNFFPBKFHTVMKK-ODLFYWEKSA-N 272.311 3.250 30 1 CGEF C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCO4)c1 34580749 LBAXXGJEHLZEQP-UHFFFAOYSA-N 289.294 3.083 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC[C@@H]3O[C@@]3(C)[C@H]2C1 2356475327 YAZOQWOBQZOSEM-NUNXZZDCSA-N 250.338 3.001 30 1 CGEF C=C[C@](C)(O)C[C@H](O)C=C(C)CC=CC(C)(C)OCC 2356673740 OGHSEVKPDXCQBL-WBVHZDCISA-N 282.424 3.382 30 1 CGEF N#CCOc1nc(-c2ccccc2)nc2ccccc12 45316950 HHTTXYNELLJQCH-UHFFFAOYSA-N 261.284 3.199 30 1 CGEF CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(=O)CCOC 85857862 ZBDTYWHJRWZCPN-ZWKOTPCHSA-N 290.403 3.117 30 1 CGEF biogenic,in-vitro CC(=O)O[C@@H]1C=C[C@@H]2C(=C(C)C)C(=O)C[C@@H](C)[C@@H]2C1 238780902 ZMCNWMPFCQPPSR-ZZVYKPCYSA-N 262.349 3.056 30 1 CGEF COc1cc2c3c(c1)O[C@@](CC#N)(CC(C)C)[C@@H](C2)C3=O 587428087 NFXZQRJGOIMIOO-GUYCJALGSA-N 285.343 3.141 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)OC2 587908197 VVRBCMUAJXZNPQ-UHFFFAOYSA-N 298.725 3.419 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2[nH][nH]c(=N)c2c1 587907385 LBGPXPZFEXYYRY-UHFFFAOYSA-N 297.745 3.037 30 1 CGEF Cc1ccc(Cl)cc1/N=C(\S)N1CCCC[C@@H]1O 101013164 BIHNPRYOHVNKQA-LBPRGKRZSA-N 284.812 3.370 30 1 CGEF CNCCN(C)/C(S)=N/c1c(Cl)cccc1Cl 29204217 WWOWDSLOFHXQQB-UHFFFAOYSA-N 292.235 3.062 30 1 CGEF CC1=C2O[C@H](c3ccccc3)C=C(O)[C@@H]2C(=O)C(C)(C)C1=O 2356661095 YALOMHOINWTQBD-KBPBESRZSA-N 298.338 3.268 30 1 CGEF CCc1ccc(Oc2ccc(/C(=N/O)NC3CC3)cn2)cc1 72180350 YJRFZQIYTQFSLY-UHFFFAOYSA-N 297.358 3.324 30 1 CGEF CCCCCCCC[C@@]1(O)OC(=O)c2cccc(O)c21 84671646 VZQOYZMANLCNFI-MRXNPFEDSA-N 278.348 3.458 30 1 CGEF C=CCc1ccc(Oc2cc(C=O)cc(O)c2O)cc1 147086197 QWEVHFZAGOSIKY-UHFFFAOYSA-N 270.284 3.431 30 1 CGEF N#Cc1nc(Cl)cc2nc(-c3cnc(Cl)s3)[nH]c12 587023266 MAVONRIPPJLLDX-UHFFFAOYSA-N 296.142 3.260 30 1 CGEF N#Cc1cc(-c2nc3cccc(Cl)c3[nH]2)ccc1N 587249473 MEGQDTMNQXVTIC-UHFFFAOYSA-N 268.707 3.337 30 1 CGEF C=C(CN(C)C)c1nc2ccc(C(C)(C)C)cc2[nH]1 587189523 AWERZJGDLOEKMF-UHFFFAOYSA-N 257.381 3.435 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncc(F)cc1F 587916615 OHPPQSUFRNBECI-UHFFFAOYSA-N 279.673 3.422 30 1 CGEF C[C@]1(C(=O)O)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169334076 DDZURXJVPLPTGI-ISGYEWALSA-N 274.360 3.359 30 1 CGEF CCCCCCC[C@H]1O[C@H]1CC#CC#C[C@H](O)CC 68297142 WDZQEROINMBCOK-ZACQAIPSSA-N 262.393 3.282 30 1 CGEF in-man CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2cccc(Cl)c2)n1 26272654 VJGYBAQJHITRQJ-NVMNQCDNSA-N 277.755 3.458 30 1 CGEF C=C[C@@](C)(O)C[C@@H](O)/C=C(\C)C/C=C/C(C)(C)OCC 238785791 OGHSEVKPDXCQBL-IVCMRSEVSA-N 282.424 3.382 30 1 CGEF CCCCCCCCC[C@H]1C[C@@H](C(=O)O)C(=O)O1 95618111 DKQLZKCYTLXNBN-RYUDHWBXSA-N 256.342 3.143 30 1 CGEF endogenous,in-man Cc1cccc(C#Cc2ncn3c2COc2ccccc2-3)c1 299859932 GEFDSAOHFGLQEZ-UHFFFAOYSA-N 286.334 3.473 30 1 CGEF N=c1ccn(CC(=NO)c2ccc(Cl)c(Cl)c2)cc1 299807364 AETYFJVICSRDEE-UHFFFAOYSA-N 296.157 3.153 30 1 CGEF N#Cc1cccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1 587279073 FCKDREBWWAYUKX-UHFFFAOYSA-N 292.250 3.444 30 1 CGEF N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)s1 1772611477 ZEYFTTUHHCBVJF-UHFFFAOYSA-N 253.282 3.393 30 1 CGEF N#C[C@H]1CCC/C1=C(/F)CNCc1ccc(F)cc1 13611649 NREDMAXQKPQGQT-DKASORFFSA-N 262.303 3.463 30 1 CGEF N#Cc1ccc(OCCCCCN2CCCC2)cc1 13613386 KSHXSEZZHZMBPE-UHFFFAOYSA-N 258.365 3.203 30 1 CGEF COc1ccc(C[C@@]2(C)SC(O)=C(C)C2=O)cc1 100971082 BEYINARPBXCGHL-CQSZACIVSA-N 264.346 3.102 30 1 CGEF COc1cc2cnc(CCCC#N)cc2cc1OC 61968990 PJJFMAONZPYFOS-UHFFFAOYSA-N 256.305 3.098 30 3 CGEF COc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1Cl 587190649 LBVFZSAZXDQCBY-UHFFFAOYSA-N 299.717 3.469 30 1 CGEF CC1(C)CN(C2=CCCC2=O)c2cc(C#N)ccc2S1 9316 OSTRJXSIJAGFKW-UHFFFAOYSA-N 284.384 3.496 30 1 CGEF O=C1CCCC(O)=C1C(=O)Nc1ccc(C(F)(F)F)cc1 26164674 SUWWSIAZVKMVKR-UHFFFAOYSA-N 299.248 3.209 30 1 CGEF C[C@]1(CO)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]12 2356469341 JLAGWWHMYBJAFR-QBPKDAKJSA-N 262.393 3.491 30 1 CGEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](OC(C)=O)CC[C@@H](C)[C@@]2(O)C1 2356723223 BNKMNZWUEUBFGD-NHMWIVBRSA-N 280.408 3.462 30 1 CGEF O=C(/C=C/c1ccc(-c2ccc(O)c(Cl)c2)cc1)NO 34852250 SQGBQXLCZJOPPV-FPYGCLRLSA-N 289.718 3.231 30 1 CGEF COc1ccc(/C=C2\Nc3ccccc3C2=O)cc1O 40402444 VSISFDIWZMGKJD-JYRVWZFOSA-N 267.284 3.050 30 1 CGEF N#CCC[C@@H]1CC[C@]2(CCCN(C(=O)C3CCCC3)C2)O1 96019033 OSWYCLURYNAUME-WBVHZDCISA-N 290.407 3.021 30 3 CGEF COc1ccc2c(c1)C(=O)C(=Cc1cccnc1OC)CC2 1857597528 WRBHWLQBLHUVFO-UHFFFAOYSA-N 295.338 3.311 30 1 CGEF C=C[C@](C)(O)CC=C[C@@](C)(O)CC=CC(C)(C)OCC 2356409999 YYWZMACVMSQXBX-IRXDYDNUSA-N 282.424 3.382 30 1 CGEF C#Cc1cccn1C1CCN(Cc2ccccc2)CC1 26838608 CNGQSMFIQRDDKI-UHFFFAOYSA-N 264.372 3.307 30 1 CGEF in-vivo CN(C)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1 66100205 OJLRUEDATLSQLG-UHFFFAOYSA-N 267.303 3.126 30 1 CGEF CCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C 28565045 JVPHXGSOTRIMOX-UHFFFAOYSA-N 254.285 3.136 30 1 CGEF CON=C(Cc1ccccc1)c1ccc(OC)cc1 253652356 YUPCCDIPPINZRA-UHFFFAOYSA-N 255.317 3.288 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2c(=N)[nH]oc12 587911825 SRCREINJUZEZCO-UHFFFAOYSA-N 298.729 3.302 30 1 CGEF C=C(CN(C)C)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587190827 OVHFAPZYYAZGPF-UHFFFAOYSA-N 287.260 3.296 30 1 CGEF C=C[C@H]1O[C@@H](CCCOC(=O)C(C)(C)C)O[C@@H]1CC 5922623 BZIPUBNPIGTPFF-JHJVBQTASA-N 270.369 3.062 30 1 CGEF Cc1ccc(C(=O)C/C=N/c2cccc([N+](=O)[O-])c2)o1 169687939 MDUOZWRIZDUDGM-OVCLIPMQSA-N 272.260 3.472 30 1 CGEF N#CCCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13 26653298 YRWTXLOIJMVJMG-OTWHNJEPSA-N 296.414 3.364 30 1 CGEF CC[C@H](C)N(C)c1cc(C(F)(F)F)c(C#N)cn1 28950632 WMYGSHNEJKIIII-QMMMGPOBSA-N 257.259 3.207 30 1 CGEF Cn1c2c(c3ccc(O)cc31)CCC1=CC(=O)CC[C@@]12C 40564056 RFBMLKSASPSVGM-SFHVURJKSA-N 281.355 3.377 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(F)cncc1F 587917960 WVUSOUZZTCKEHG-UHFFFAOYSA-N 279.673 3.422 30 1 CGEF C=CCC(C)(C)c1nc2cc(OC)cc(OC)c2[nH]1 587954135 FDZJHYDXRPNARH-UHFFFAOYSA-N 260.337 3.434 30 1 CGEF Cc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1C 587188067 NMFPEVGMLOACEL-UHFFFAOYSA-N 263.300 3.424 30 1 CGEF CC(C)[C@@H]1Cc2c(cc3c(c2O)C(C)(C)C(=O)C=C3)C1=O 13312730 DUWFJXFAVGOWSZ-NSHDSACASA-N 284.355 3.277 30 1 CGEF C=C(C(C)=O)C(=Cc1cccc(O)c1N)C(=CO)CC 2356721325 AQCVSSBXUGYGDU-UHFFFAOYSA-N 273.332 3.355 30 1 CGEF CC[C@]12CCC(=O)C(C)=C1c1ccc3n[nH]nc3c1C2 34633856 SACYYDTXCHOUSC-MRXNPFEDSA-N 267.332 3.047 30 1 CGEF N#Cc1cc(F)cc2c1OCc1cc(C(=O)O)sc1-2 653714208 UHUCPTFHFCHEHI-UHFFFAOYSA-N 275.260 3.016 30 1 CGEF C[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572164 TWOJQLOMDCBWIO-PBHICJAKSA-N 295.294 3.026 30 1 CGEF N#Cc1ncc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)s1 587020983 GPAFARCHYDYKIK-UHFFFAOYSA-N 296.142 3.260 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)c(O)cc1F 587916002 ZZFCTBQJQNRBCQ-UHFFFAOYSA-N 291.709 3.175 30 1 CGEF C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1CCO 15043475 IILQILGCNGUUHT-SUNYJGFJSA-N 296.414 3.272 30 1 CGEF COC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@@H]1C 3644586 XFETUZOSYZRHMX-LKFCYVNXSA-N 293.750 3.034 30 1 CGEF Cc1c(N2[C@@H]3CC[C@@H]2CC(O)C3)ccc(C#N)c1Cl 101634670 KRPAAKPHVZQMIF-VXGBXAGGSA-N 276.767 3.012 30 1 CGEF CC(=O)/C(=N\Nc1ccccc1C#N)Oc1cccc(C)c1 26267209 SCONQFICJNJSIB-LVZFUZTISA-N 293.326 3.260 30 1 CGEF N#CCc1cccc(C#Cc2csc(Cl)n2)c1 66104988 IGXZWWWSIANJPG-UHFFFAOYSA-N 258.733 3.262 30 1 CGEF CC(C)C1=CC(=O)C2=C3NC(=O)C4=C3[C@](C)(CC=C12)CCC4 2356861760 UMXRMRDYHWWXEV-IBGZPJMESA-N 295.382 3.352 30 1 CGEF CCOC(=O)c1csc(NN=C2CCCCCC2)n1 43079007 FKXFWJZAIDGYCY-UHFFFAOYSA-N 281.381 3.442 30 1 CGEF N#Cc1ccc2[nH]cc(CC[C@H]3CCCCN3)c2c1 45336677 ZWQRFANUAIWKQM-CQSZACIVSA-N 253.349 3.114 30 1 CGEF C=C(C(=O)OCC)[C@@H](O)c1cc(Cl)cc(Cl)c1 299832570 JVMHQCJQNQSRAC-LLVKDONJSA-N 275.131 3.146 30 1 CGEF O=c1oc2ccccc2cc1OC/C(=N\O)c1ccccc1 653804938 WSSRHXKLJPUQAM-NBVRZTHBSA-N 295.294 3.050 30 1 CGEF N#Cc1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1 587054146 LLCZXGJKIRCKOM-UHFFFAOYSA-N 269.691 3.461 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1C#N)O2 587385278 CBSJVJDHQRVURL-INIZCTEOSA-N 278.311 3.155 30 1 CGEF Cc1ccc2c(n1)C(=O)C(Cl)=C(Nc1ccccc1)C2=O 1857575112 UNEXRLRXLBPENB-UHFFFAOYSA-N 298.729 3.332 30 1 CGEF NCCN/C(S)=N/c1c(Cl)cc(Cl)cc1Cl 28771231 IBKQYNWMXOKXSU-UHFFFAOYSA-N 298.626 3.112 30 1 CGEF CN(C)/C=C1\C(=O)N(c2cccc(C#N)c2)c2ccccc21 27440184 AEVKVYMKBXAAQU-VBKFSLOCSA-N 289.338 3.139 30 1 CGEF C=C(CC)C(=O)c1ccc(O[C@H](C)C(=O)O)cc1Cl 28713756 ZQLRQLBQOFRMFS-SECBINFHSA-N 282.723 3.341 30 1 CGEF C=CCOc1ccc2oc3cccc(O)c3c(=O)c2c1 2356726329 YBUQFOKEXSDGBR-UHFFFAOYSA-N 268.268 3.217 30 1 CGEF CCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F 3160114 RXZZJNFYVKKCJW-UHFFFAOYSA-N 283.187 3.126 30 1 CGEF biogenic COc1ccc2[nH]cc/c(=N\N=C\c3ccccc3)c2c1 45335316 AGNHPXUHRUUYQH-XDHOZWIPSA-N 277.327 3.111 30 1 CGEF N=c1ccn(C/C(=N\O)c2ccc(Cl)c(Cl)c2)cc1 95616657 AETYFJVICSRDEE-GHRIWEEISA-N 296.157 3.153 30 1 CGEF C[C@@H](C#N)c1cccc(-c2nc3ccc(CCO)cc3[nH]2)c1 587186937 AUDAGDLBRJDKSN-LBPRGKRZSA-N 291.354 3.392 30 1 CGEF COc1ccc(Cc2nc3cccc(C#N)c3[nH]2)c(F)c1 587148590 KQHGLUIFVCBEPF-UHFFFAOYSA-N 281.290 3.173 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)c(N)cc1C 587900394 KWRWTRFANCZIDJ-UHFFFAOYSA-N 286.762 3.221 30 1 CGEF Cc1n[nH]c(N(C)c2ccc(C(F)(F)F)cc2)c1C#N 13781051 XBJJNDZDWLSSPZ-UHFFFAOYSA-N 280.253 3.377 30 1 CGEF C#CCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C 100871289 QLVSIRINICYAHG-ZMYBRWDISA-N 283.415 3.330 30 1 CGEF CCOc1onc2c1C(=O)/C(=N\c1ccc(C)cc1)C=C2O 26961615 FBXLFMMEPYLHBQ-BOPFTXTBSA-N 298.298 3.250 30 1 CGEF CCCCCCCC[C@@]1(O)C(=O)Nc2ccccc2C1=O 2356797218 NRBMJXVDNAKWTI-KRWDZBQOSA-N 289.375 3.303 30 1 CGEF C=CCN1[C@@H]2Cc3ccc(O)cc3[C@](C)(C2)C[C@H]1C 195064974 IXUZILCGFSCJRF-MRRJBJDNSA-N 257.377 3.245 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C)cn1 587913209 KNIFVPJSGQRSRR-UHFFFAOYSA-N 257.720 3.452 30 1 CGEF CCOC(=O)/C=C/C(=O)c1coc2ccc(Cl)cc12 587276482 QSJRIUYYCKXJIG-GQCTYLIASA-N 278.691 3.388 30 1 CGEF COc1ccc2c(c1)C(=O)C(=Cc1ccncc1)CC2 1857589791 SHPPSFGJYGIXDS-UHFFFAOYSA-N 265.312 3.303 30 1 CGEF N#Cc1c2c(c[nH]c1=O)Sc1ccc(Cl)cc1N2 27984739 FVYVSRNJVJCWDT-UHFFFAOYSA-N 275.720 3.108 30 1 CGEF Cc1c(C2(O)CCCCC2)[nH]c2ccc(C#N)cc12 61969055 PDBARLIENHDHGH-UHFFFAOYSA-N 254.333 3.500 30 3 CGEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC[C@@H]3O[C@@]3(C)[C@@H]2C1 2356475324 YAZOQWOBQZOSEM-AMVBZWJASA-N 250.338 3.001 30 1 CGEF Cc1nc(C#Cc2cncc(-c3ccccn3)c2)cs1 28347029 XUWOPDSTCQMYBU-UHFFFAOYSA-N 277.352 3.308 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnn2ccccc12 587911254 BIJBPVUOZAEMAU-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF CCCCCC=C[C@H]1CCC2=C(CC[C@@H](O)C2=O)O1 2356377814 MFOTXJRHYJMHKH-GXTWGEPZSA-N 264.365 3.280 30 1 CGEF O=C1C=CC(=O)[C@@H]2Cc3ccccc3[C@H](c3ccccc3)[C@H]12 105484871 QNBAWRLRUSCAMO-VDGAXYAQSA-N 288.346 3.315 30 1 CGEF CC(=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@@]3(C)O[C@]123)C(=O)O 2356455337 OZFIJBRLEXJLPY-CPSKLWFRSA-N 250.338 3.001 30 1 CGEF CCCCCCCC[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O 2356675838 HSLFSTFEVGMTFF-UONOGXRCSA-N 283.412 3.449 30 1 CGEF CN1CCC[C@@H]1CC(=O)C=CC=Cc1ccccc1 2356692262 PEYDJQPYPIFSAO-MRXNPFEDSA-N 255.361 3.309 30 1 CGEF C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)OC[C@@H]12 34299970 WWVGOVDLTMQAQT-OLEVXBPZSA-N 286.371 3.057 30 1 CGEF C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4C=CCC[C@@]43C=O)[C@H]1CCC2=O 253851034 IMIRMQOMASATMY-ZUJMEHAASA-N 298.382 3.042 30 1 CGEF COc1cc(C)ccc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587926224 VKMRJXWIFDKFOU-UHFFFAOYSA-N 288.310 3.290 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)C=O 587901618 KSCAWVAAVZIMCY-UHFFFAOYSA-N 298.725 3.130 30 1 CGEF C=C(CCOC)CC[C@H]1CCCC[C@@H](CN(C)C)C1=O 5922649 QADHJENBAFALDA-CVEARBPZSA-N 281.440 3.296 30 1 CGEF CCCCOc1ccc(CC[C@H](C)N(O)C(C)=O)cc1 26149266 HVBZUKBIXCRUAU-ZDUSSCGKSA-N 279.380 3.424 30 1 CGEF COc1ccc2c(c1)CCN1C3=C(CCC3)C(=O)C[C@@H]21 1629146 KBRJFNHWAHLRLW-INIZCTEOSA-N 269.344 3.005 30 1 CGEF C=C(C)[C@@H]1CCC(C)=C[C@@H]1[C@@H]1[C@@H](O)C[C@H](C)C[C@H]1O 2356333355 PUUIVFKTWUHTTE-NQLMQOPMSA-N 264.409 3.303 30 1 CGEF N#Cc1ccc(NCc2cc3c(cc2O)CCCO3)cc1 27999986 FDDIVGOBLSXEJK-UHFFFAOYSA-N 280.327 3.201 30 1 CGEF CC(C)[C@@]1(C)O/C(=N/C2CCCCCC2)N=C1O 28823979 BHQAPEMYHALQKW-CQSZACIVSA-N 252.358 3.467 30 1 CGEF CCCCCCC[C@H](O)/C=C/C#CC#CCCCO 36080175 XOENZUAFVYYLIG-VMEIHUARSA-N 262.393 3.043 30 1 CGEF C=C(C)C[C@]1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21 219548737 YTWUXDPCRXLACV-QGZVFWFLSA-N 298.342 3.064 30 1 CGEF O=C(O/N=C/c1ccc(F)cc1F)c1ccccc1 35963381 OHQBVXSGVONUOU-RQZCQDPDSA-N 261.227 3.156 30 1 CGEF CCCCCCCCCCCCC[C@H](O)[C@H]1O[C@H]1C(N)=O 43397080 KAFCGPFRECKQJK-ARFHVFGLSA-N 299.455 3.301 30 1 CGEF C=C1CCC=C[C@H](C)C(=O)[C@]2(OC(C)=O)[C@@H]1CC2(C)C 263638022 RDGNMEAVASISJN-DXCKQFNASA-N 276.376 3.446 30 1 CGEF COc1ccc2c(c1)C=CC(=C1C=CC(=O)C=C1)O2 377812180 HVXXSEHNADPCFZ-UHFFFAOYSA-N 252.269 3.050 30 1 CGEF C=CC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1 587244792 UMUCZWMEXGIYQI-UHFFFAOYSA-N 288.310 3.226 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C)c(C#N)c1)O2 587386305 JFCRGHBTLXPFLF-KRWDZBQOSA-N 292.338 3.464 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CN 587915657 VIICNKNHPRTDBB-UHFFFAOYSA-N 289.737 3.346 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(O)c(C#N)c1C 587908735 AUQVKBJSRNDXMK-UHFFFAOYSA-N 298.729 3.029 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C)nc1N 587903757 YJCVTQWSQJPTKD-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1CCO 1772638347 PSIYAXNYFFESNZ-KGLIPLIRSA-N 254.370 3.217 30 1 CGEF CC(=O)C=CC[C@@](C)(O)C=C[C@H](CCC(C)=O)C(C)C 2356418734 UQIXIMAQJBFLTP-DLBZAZTESA-N 280.408 3.470 30 1 CGEF CCCC1=N/C(=C2/C=CC=CC2=O)N(c2ccccc2)N1 100517365 GBWCRTPSAYPNJG-SAPNQHFASA-N 279.343 3.117 30 3 CGEF COc1cccc(/C=C2\Oc3ccc(O)cc3C2=O)c1 53276547 BUVPFRPGKJLFOZ-NVNXTCNLSA-N 268.268 3.017 30 1 CGEF C(#Cc1ccccn1)C1=C[C@H](Oc2cccnc2)CCC1 28525096 QWERJDMEHCRBGB-QGZVFWFLSA-N 276.339 3.386 30 1 CGEF CC(C)/N=C\[C@@H](O)COc1cccc2ccccc12 33445765 LLOTXRYLQVWOGC-AYCSXLNKSA-N 257.333 3.059 30 1 CGEF in-vitro COc1cccc(C#Cc2nc3ncccc3nc2Cl)c1 72179401 RGVKQNKUFYYKBJ-UHFFFAOYSA-N 295.729 3.087 30 1 CGEF O=C1C=CC2=C3Nc4ccc(O)cc4C(Cl)=C3COC2=C1 137845443 MDMOITWRPTWZFO-UHFFFAOYSA-N 299.713 3.075 30 1 CGEF in-vivo COc1ccc(Cl)cc1C#Cc1ccncc1OC 587902511 GKCDPIBGYDLOAL-UHFFFAOYSA-N 273.719 3.152 30 1 CGEF COC(=O)C1=CCC(C)(C)C=CC(=O)[C@@H](C)CCC1 1857628615 ZREQRFZRNQOTPB-LBPRGKRZSA-N 264.365 3.447 30 1 CGEF C=C1CC/C(OC(C)=O)=C(/C)CC[C@H](C(C)(C)O)CC1=O 15254904 IULUGGNZUILXOI-AOHITCTBSA-N 294.391 3.300 30 1 CGEF endogenous,in-man C=C(CN(N)Cc1ccccc1)c1ccc(F)cc1 19172485 UCVXXQSUQGCKEY-UHFFFAOYSA-N 256.324 3.215 30 1 CGEF O=C(NO)c1ccccc1OCc1cccc(Cl)c1 169328705 KHXBATKDFJXYJR-UHFFFAOYSA-N 277.707 3.038 30 1 CGEF Cc1cc(C(=O)c2ccccc2)c(O)c(C#N)c1C 27869584 LHBQDICNOPDVDC-UHFFFAOYSA-N 251.285 3.112 30 1 CGEF O=C(C=C[C@H](O)Cc1ccccc1)CCc1ccccc1 2356636059 TYZZLIGGENRWEF-IBGZPJMESA-N 280.367 3.348 30 1 CGEF C#Cc1cccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 586881193 UMGCYZSJBSUZGX-UHFFFAOYSA-N 287.322 3.096 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(N)c1O 587916572 NIMYIXDSLNWCNH-UHFFFAOYSA-N 291.709 3.175 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cc(CO)c1 587902155 MDQZEGKNDAFMKT-UHFFFAOYSA-N 297.741 3.112 30 1 CGEF Cc1ccc(CCc2nc3ccc(C#N)cc3[nH]2)cc1N 587250516 KYXRETLOUFTANI-UHFFFAOYSA-N 276.343 3.110 30 1 CGEF CC1(C)CCc2ccc3c(c2C1)C(=O)C(=O)C=C3F 1857762498 SHQRDIBAHSSXGL-UHFFFAOYSA-N 258.292 3.277 30 1 CGEF Cc1ccc2nc3c(nc2c1)-c1ccccc1/C3=N/O 1857581381 APPUPKYUHWUPCJ-CYVLTUHYSA-N 261.284 3.145 30 1 CGEF C/C(=N/Cc1cccnc1)C1=C(O)c2ccccc2C1=O 102691521 HIJXBVFWTSJJMQ-ODLFYWEKSA-N 278.311 3.208 30 1 CGEF COc1cccc(/C=N/Nc2cnc3ccccc3n2)c1 103257997 PEHJBHFDJIZNRJ-VCHYOVAHSA-N 278.315 3.084 30 1 CGEF O=C(/C=C/[C@H](O)Cc1ccccc1)CCc1ccccc1 28861910 TYZZLIGGENRWEF-KQDNUWKFSA-N 280.367 3.348 30 1 CGEF biogenic,in-vitro C=C(C)[C@@H](O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1O 40977104 XARKMPGLVZWUBR-HNNXBMFYSA-N 290.359 3.079 30 1 CGEF N#Cc1ccc2cc(OCC3CCNCC3)ccc2c1 40892817 SHJHTXWKDLOBQS-UHFFFAOYSA-N 266.344 3.090 30 1 CGEF in-vivo COc1ccc(Cl)cc1C#Cc1ccc(F)cn1 587917440 JCHVJFAWQXUNKE-UHFFFAOYSA-N 261.683 3.283 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(O)c(C)c1 587908989 GUDLWSMAILNZOU-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF COc1ccc([C@@H]2CC[C@@](Cl)(OC)C[C@@H]2C=O)cc1 5824253 KPMOARVPBQKECG-VHDGCEQUSA-N 282.767 3.359 30 1 CGEF O=C(O)c1ccc(/N=C/c2nc(-c3ccco3)oc2O)cc1 6097007 UXNQAVINNBPMOZ-LZYBPNLTSA-N 298.254 3.089 30 1 CGEF OCC/N=C(/C=C(\O)c1ccc(Cl)cc1)C(F)(F)F 101629010 ZXSUKPRZMPUVPG-CKZLBQQWSA-N 293.672 3.235 30 1 CGEF COc1ccc(C2=CSC(=C3C=CC(=O)C=C3)N2)cc1 104026432 VJHYJBBQLCBFHW-UHFFFAOYSA-N 283.352 3.237 30 3 CGEF CCCCCCC[C@@H](O)C=CC#CC#C[C@H](O)CC 2356610714 VPAZVTJVMAHSHH-IAGOWNOFSA-N 262.393 3.042 30 1 CGEF CC1=CC(=O)C[C@]2(C)CC[C@H]([C@H](C)C(=O)O)C[C@@H]12 2356668483 RKRIJUSILNHJKD-UHXUCMFUSA-N 250.338 3.049 30 1 CGEF COc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)cc1 40878950 QRKZDMYQKYYFOV-UHFFFAOYSA-N 291.310 3.471 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2oc(=N)[nH]c2c1 587907393 LJFQULFKBRPNAV-UHFFFAOYSA-N 298.729 3.302 30 1 CGEF N#Cc1ncc(-c2nc3ccc(Cl)cc3[nH]2)s1 587021628 QDPSKLNFMYCWDO-UHFFFAOYSA-N 260.709 3.211 30 1 CGEF C=CCc1cccc2nc(-c3cnc([C@H](C)O)s3)[nH]c12 587021897 MDPZAGUVUIBHHB-VIFPVBQESA-N 285.372 3.468 30 1 CGEF O=C(NO)c1ccc(Cl)c(NCc2ccccc2)c1 1772656364 WMLBGOZEEOOAMF-UHFFFAOYSA-N 276.723 3.071 30 1 CGEF CC(=O)/C=C/C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C 14443001 MIYVERRWVRMENF-YPNYGIKRSA-N 288.387 3.311 30 1 CGEF CC[C@@H](C#Cc1ccccc1)OCN1C=CN(C)C1=CN=O 1857573667 CWSPJRWQGMZCRK-INIZCTEOSA-N 297.358 3.075 30 1 CGEF O=C(/C=C(O)/C=C/c1ccc(O)cc1O)c1ccccc1O 1857645375 WTTPAOOSUOZTMV-DEOSACLMSA-N 298.294 3.141 30 1 CGEF CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(F)c(F)c1 1857650284 KFQSVRVPDKSADF-UHFFFAOYSA-N 299.276 3.208 30 1 CGEF COC(=O)c1ccc(C(C)=CC(=O)CC(C)C)cc1 2356471835 AIAXUVMHQWTNBT-UHFFFAOYSA-N 260.333 3.492 30 1 CGEF C[C@@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC(=O)O2 27318073 FQQHVSFAMZVCCT-LFYQSXPISA-N 274.360 3.034 30 1 CGEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3C[C@@H]3C)cn2)c1 72183938 HEZWNYVHRXIQGX-CWBPQAIUSA-N 297.358 3.331 30 1 CGEF NC(=S)N/N=C(/C=C/c1ccccc1F)c1ccccc1 72118074 IYXBOIUCIHUDMS-WYNJXFTKSA-N 299.374 3.076 30 1 CGEF COc1ccc(-c2nc3ccc(/C(C)=N/O)cc3[nH]2)cc1 84730108 ZUIGYMXVFLGZNY-VXLYETTFSA-N 281.315 3.437 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2nn(C)cc2c1 587909877 BNIIWRSXKWVFPO-UHFFFAOYSA-N 297.745 3.030 30 1 CGEF C[C@H]1C[C@](O)(C#Cc2ccc3ccccc3c2)[C@@H](C)CN1C 169295609 NBAJUKAFIJTFNK-TWOQFEAHSA-N 293.410 3.283 30 1 CGEF CCOc1cccc2c1C/C(=C\c1ccncc1)C2=O 1857538139 YXXBZMDHPLFUIF-JLHYYAGUSA-N 265.312 3.303 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CC[C@@H](CC(C)(C)OC(C)=O)[C@@H]12 2356552885 GQZSYQVVFUYFMG-MPTYRVRUSA-N 280.408 3.462 30 1 CGEF C#CCCCCCCCCC=C[C@@H]1C(=O)O[C@H](C)[C@H]1O 2356734090 PXTVBTOIMPMCRQ-OWCLPIDISA-N 278.392 3.219 30 1 CGEF CCOC(=O)[C@@H]1CCCCC1=NNc1ccccc1 2356871978 YNHGBYVOYLWNSB-CYBMUJFWSA-N 260.337 3.208 30 1 CGEF O=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccccc1 72118745 GPFGKNHUFWQGNZ-PKNBQFBNSA-N 275.307 3.369 30 1 CGEF C=C[C@H]1Cc2nc(C)nc(N(C)c3ccc(OC)cc3)c2C1 96934254 FWSVVXHADICGCY-CYBMUJFWSA-N 295.386 3.462 30 1 CGEF C=CCc1cccc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c12 587963516 NUBLNADNWWHGDA-WCQYABFASA-N 268.360 3.449 30 1 CGEF C=C(C#Cc1cc(Cl)ccc1OC)Cn1cc(C#N)cn1 587898960 QDFFUBVOUCNBGX-UHFFFAOYSA-N 297.745 3.025 30 1 CGEF CC1(C)CCc2ccc3c(c2C1)C(=O)C(=O)C(F)=C3 1857763175 HFCMVRCHAPYLFB-UHFFFAOYSA-N 258.292 3.277 30 1 CGEF C=C[C@]1(O)C[C@@H]2C[C@H]1[C@H]1CC(=C3CCC(=O)CC3)C[C@@H]21 13835462 BJKROTIVLYUWPL-HILJTLORSA-N 272.388 3.409 30 1 CGEF O=C(CCc1ccccc1)N(O)CCCc1ccccc1 29484716 ZTZZZGWUAYORTE-UHFFFAOYSA-N 283.371 3.470 30 1 CGEF CC/C(=N/C)C1=C(O)C[C@@H](c2ccccc2)CC1=O 102277146 OMUGXUSQVQVDRI-JJAGWCGDSA-N 257.333 3.426 30 1 CGEF CC(=O)OCC1=CCCC(=O)C=C[C@@H]2[C@@H](CC1)C2(C)C 2356572740 MQNYOYOQPDJLJV-HZPDHXFCSA-N 276.376 3.447 30 1 CGEF CCCCCCCCCCC(=O)OC[N+]1=CN(C)CC1 49802270 IOMLRJOPGKBTHH-UHFFFAOYSA-N 283.436 3.004 30 1 CGEF Cc1c(CCC#N)cn2c(nc3ccccc32)c1C#N 621430844 ZPSBSFSLLWXPKO-UHFFFAOYSA-N 260.300 3.124 30 1 CGEF N#Cc1cccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c12 586909259 XHNRUYHSNNGOSS-JTQLQIEISA-N 291.310 3.015 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c(C)n1 587911741 PGNOLGPUCCGUGI-UHFFFAOYSA-N 286.762 3.342 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(O)c1 587902203 NUSZKEPOWMPOJS-UHFFFAOYSA-N 274.703 3.160 30 1 CGEF CC1=C2C[C@H]3C[C@H](CO)[C@H]4CC=C[C@H](C1=O)[C@@]24C3(C)C 2356356742 NURZWGBLQDVXAU-KMYWOXPZSA-N 272.388 3.123 30 1 CGEF O=C(O)/C(O)=C/C(=O)c1ccc(C2CCCCC2)cc1 101669410 QLYOBECSIVUORI-GDNBJRDFSA-N 274.316 3.444 30 1 CGEF C=C1C[C@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]2CC1=C(C)C 2356484153 KFHFJXFHORJKGH-WCVJEAGWSA-N 250.382 3.201 30 1 CGEF CC1(C)[C@H]2CC[C@@H]3CCC[C@@H]4[C@H](C=O)C(C(=O)O)=C(C2)[C@@]341 2356677872 YEUSMHUIBDVUAY-TWDLFLEPSA-N 288.387 3.439 30 1 CGEF CCC[C@@]1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21 34657444 GXCUYACJTXNSGX-QGZVFWFLSA-N 282.343 3.417 30 1 CGEF N#Cc1ccc(C2=NO[C@H]3CCC[C@H]23)c(C(F)(F)F)c1 95575509 UFDAVUOYTGQPPZ-JQWIXIFHSA-N 280.249 3.480 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(OC)c1C 587907530 AVPRGECDHDMKRK-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc2c1CC[C@H]2O 587911329 PJWKAOOBTVACMW-MRXNPFEDSA-N 299.757 3.123 30 1 CGEF C[C@]1(CS)c2ccsc2CCN1Cc1cccnc1 962997898 MTYOVJZOSCDROI-HNNXBMFYSA-N 290.457 3.346 30 1 CGEF C=CCc1ccc(OC)c(-c2ccn(CC=C)n2)c1 1857550549 NVTRYUBVMZNLIQ-UHFFFAOYSA-N 254.333 3.473 30 1 CGEF Cc1nc(C#Cc2ccc(N3CCC[C@@H]3C)nc2)cs1 115638129 FAQPGIQWXRFUNO-LBPRGKRZSA-N 283.400 3.235 30 1 CGEF CCC1(CC)O/C(=N/CCc2ccccc2)N=C1O 28824006 ARZSETSNEBJNMA-UHFFFAOYSA-N 260.337 3.131 30 1 CGEF in-vivo N#C[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 33828969 GKYBVPVCYREJLV-CQSZACIVSA-N 295.729 3.022 30 1 CGEF Cc1nccn1/C(=N\O)c1cccnc1Oc1ccccc1 72101821 JTEHXNPXPTZGHD-CYVLTUHYSA-N 294.314 3.063 30 1 CGEF CCCCCCCCS[C@H]1SC(=O)NC1=O 43599190 VSCZGFZSKDNDLP-JTQLQIEISA-N 261.412 3.389 30 1 CGEF Cc1cccc(/C=N/N=c2\cc(C)[nH]c3ccc(F)cc23)n1 45192722 LDGGINMSVQJODQ-VXLYETTFSA-N 294.333 3.254 30 1 CGEF O=C1/C(=C/c2cccc(F)c2)COc2cc(O)ccc21 96917205 NACUHZIDSDGFRQ-IZZDOVSWSA-N 270.259 3.190 30 1 CGEF C=C(CNC)c1cccc(COc2ccccc2)c1 299858325 GINLMALXZOKSTL-UHFFFAOYSA-N 253.345 3.498 30 1 CGEF C=C(CC#Cc1cc(Cl)ccc1OC)C(=O)OCC 587898829 RRVILEGAHSVBNU-UHFFFAOYSA-N 278.735 3.210 30 1 CGEF CC(C)[C@H]1c2c(-c3cccs3)n[nH]c2OC(=N)[C@@H]1C#N 169687584 ATOVWWWCVPTFHH-PSASIEDQSA-N 286.360 3.387 30 1 CGEF C#CC=C[C@@H]1[C@H](O)CCC[C@]12CCC[C@@H](CCC=C=C)N2 2356414076 FQVXLUMKQROGDW-NCXUSEDFSA-N 285.431 3.339 30 1 CGEF COc1ccc(C(=O)[C@H]2O[C@@H]2c2ccc(OC)cc2)cc1 6018414 ALPMILDQDXGALK-IAGOWNOFSA-N 284.311 3.027 30 1 CGEF C=CCc1oc2ccc3c(c2c1CCNC(C)=O)CCCO3 103234084 PDZTWDIDFUGHEQ-UHFFFAOYSA-N 299.370 3.165 30 1 CGEF COc1ccc(/N=C/c2nc(-c3ccco3)oc2O)cc1 101696332 ATGWZTWNHUIYMD-CXUHLZMHSA-N 284.271 3.399 30 1 CGEF CCC1=NC(N/N=C/c2ccco2)=N/C1=C\c1ccco1 73369186 OHCTVVNNYJXASH-IDMWQADZSA-N 282.303 3.058 30 1 CGEF COc1cccc(/N=C(\NNc2ccccc2C)C(C)=O)c1 13473574 ICCLWLAWHMNTNL-UHFFFAOYSA-N 297.358 3.239 30 1 CGEF [N-]=[N+]=Nc1cc(Cn2ccsc2=N)cnc1Cl 13474376 FFHRFOMSDQKXPJ-UHFFFAOYSA-N 266.717 3.068 30 1 CGEF COc1ccc(/N=C/CC(=O)c2ccc3c(c2)OCO3)cc1 169688422 VRBKPKWGXXFMMS-GIJQJNRQSA-N 297.310 3.399 30 1 CGEF Nc1ccc(C#Cc2ccc(OCCOCCF)cc2)cc1 28643512 IVFBTENOJXIHHT-UHFFFAOYSA-N 299.345 3.034 30 1 CGEF C=C(C)C[C@H](O)C[C@@H](C)c1cc(O)c(C)cc1O 2356465699 DUOYFVWVQMITCK-PWSUYJOCSA-N 250.338 3.227 30 1 CGEF C=C(CCC(=O)O)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O 2356743345 VGNFSHPHIKPNED-STQMWFEESA-N 252.354 3.439 30 1 CGEF N#Cc1sc(N)c(C#N)c1-c1ccc(Cl)cc1 72114309 XLGWEWAZMDKILM-UHFFFAOYSA-N 259.721 3.394 30 1 CGEF COc1cccc2[nH]c(C=NOCc3ccccc3)nc12 587190837 SMNAPXZSYXSRIP-UHFFFAOYSA-N 281.315 3.122 30 1 CGEF Cc1ccc(/N=C2\CC(=O)c3sc(C)nc3C2=O)cc1 200022660 CANBMWXJDLUDFF-GZTJUZNOSA-N 284.340 3.302 30 1 CGEF CN(c1ccccc1)c1ccc(/C=N\N2CCOCC2)cc1 12510303 WKBONCKMQBTCKE-CYVLTUHYSA-N 295.386 3.121 30 1 CGEF CN(C)/C=N/c1cccc(-c2c[n+]3ccccc3s2)c1 169318487 GGJPJXNSZCOVTE-SFQUDFHCSA-N 282.392 3.375 30 1 CGEF C[C@@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C=O)[C@H]1CCC2=O 1857622015 IMIRMQOMASATMY-AUKGUFSJSA-N 298.382 3.042 30 1 CGEF O=C(NO)c1ccc(CCSc2ccccc2)cc1 3873553 LKPYABHGOOCEBW-UHFFFAOYSA-N 273.357 3.140 30 1 CGEF C=C1[C@@H]2[C@@H](OC)[C@H](C[C@H]2CO)[C@@]1(C)C1CCCCC1 2356425272 BUZSFIAFFAVTBJ-JVNPIMRCSA-N 264.409 3.402 30 1 CGEF COC(=O)C(C)=CCC[C@@H](C)[C@@H]1CCC(C)=CC1=O 2356632573 OJRHQPUPEZWDBF-OCCSQVGLSA-N 264.365 3.447 30 1 CGEF CCCCCCC[C@@H]1O[C@H]1CC#CC#C[C@H](O)CC 68297143 WDZQEROINMBCOK-IKGGRYGDSA-N 262.393 3.282 30 1 CGEF endogenous,in-man CC#C[C@]1(O)CCCc2cc(-c3ccc(C#N)n3C)ccc21 35286181 XXGBNNQCSSFWPK-IBGZPJMESA-N 290.366 3.111 30 1 CGEF CCCCCCCCC/C=C1/C(=O)O[C@@](C)(OC)[C@H]1O 44306045 HYRMWBVOZFMSIF-MJTSSRLASA-N 284.396 3.334 30 1 CGEF CCCCCC#C[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445960 QMNAYGWIVPHTIG-GJZGRUSLSA-N 284.355 3.395 30 1 CGEF Fc1c(F)c(F)c2[nH]c(COC(F)(F)F)nc2c1F 587124020 KOJKAOBMVKKGCZ-UHFFFAOYSA-N 288.122 3.156 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(O)cc2c1 587910235 QNEURATYBPNSJX-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF N#Cc1cc2nc(-c3ccc(CN=O)cc3)[nH]c2cc1C#N 587190397 NQZJZLCQSNUQQE-UHFFFAOYSA-N 287.282 3.240 30 1 CGEF N#Cc1cc(-c2nc3cc(F)c(F)cc3[nH]2)ccc1O 587188154 OSICLSLNQHXREX-UHFFFAOYSA-N 271.226 3.085 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)cnc1C=O 587902960 GHYHLKRXWMQOKW-UHFFFAOYSA-N 285.730 3.264 30 1 CGEF Cc1ccccc1[C@]1(C=O)NCCc2c1sc(C)c2C 963016884 CSASAKKDQCCGKO-KRWDZBQOSA-N 285.412 3.262 30 1 CGEF N#Cc1ccc(COc2ccc3[nH]c(=N)sc3c2)cc1 1857567435 ZIROAUYIWZSHKG-UHFFFAOYSA-N 281.340 3.160 30 1 CGEF C=C(COC(C)=O)c1ccc(C)cc1OC(=O)/C(C)=C/C 14588599 YQTJNXJVGGXRFW-WUXMJOGZSA-N 288.343 3.443 30 1 CGEF biogenic,in-vitro C[C@]1(C=O)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169335269 XFDLZKMDVPATED-STECZYCISA-N 258.361 3.473 30 1 CGEF COc1ccc([C@H](O)/C2=C\C#CCCCCC#C2)cc1 169337642 FACKIHDCFSMMMU-QWSHFYNQSA-N 266.340 3.236 30 1 CGEF CCCN(CCCC#N)[C@H]1CCc2c(O)cccc2C1 27998017 FOHUHYKENVAVAP-HNNXBMFYSA-N 272.392 3.265 30 1 CGEF CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)C[C@@H]2C(C)(C)CCC[C@]21C 100781176 BQUAFPABUCARCY-CDBYHQRJSA-N 294.435 3.096 30 1 CGEF endogenous,in-man CC[C@H]1COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 28373785 RHIBNDADPVEGEV-JTQLQIEISA-N 256.301 3.015 30 1 CGEF C=CCOc1ccc(/C=N\Nc2ccccn2)cc1OC 33497033 VGONNCRJCGVGLL-PDGQHHTCSA-N 283.331 3.101 30 1 CGEF CCCCC[C@H]1C(=O)C(Cl)=C[C@@H]1CC(=O)OC 40845934 BZHWXNNGGCQDHY-NXEZZACHSA-N 258.745 3.068 30 1 CGEF CCCCCCCCCC[C@@]1(O)C[N+](C)(C)CCO1 44323786 BHIXEZYPQGDCTR-INIZCTEOSA-N 272.453 3.312 30 1 CGEF Cc1cc(F)c2[nH]c(COc3ccc(C#N)cc3)nc2c1 587191917 ZGFBRLXTWLVBNB-UHFFFAOYSA-N 281.290 3.461 30 1 CGEF C=CCc1cccc2nc(CCOCC3CC3)[nH]c12 587783717 ZNGDJNQQMCWOFF-UHFFFAOYSA-N 256.349 3.261 30 1 CGEF N#Cc1c(-c2cc(Cl)ccn2)[nH]c2c(C(=O)O)cccc12 587637514 AXRXJQWIECWXHL-UHFFFAOYSA-N 297.701 3.453 30 1 CGEF Cc1cc(O)ccc1[C@H](C#N)Cc1ccc(O)cc1 13470330 DLFGHUQKLJBNNO-ZDUSSCGKSA-N 253.301 3.256 30 1 CGEF COc1ccc2c(c1)CCC(=Cc1cnccc1OC)C2=O 1857594942 LTKQXRHGHKMHBW-UHFFFAOYSA-N 295.338 3.311 30 1 CGEF C=C(C)c1ccc([C@H]2C[C@@H]3CC[C@@H]([C@@H]2C(=O)OC)N3C)cc1 100779448 MJWJZYIEKUODDB-XWTMOSNGSA-N 299.414 3.459 30 1 CGEF CCCCN(C)c1cc(C(F)(F)F)c(C#N)cn1 28950634 DKMAKSQIPLLSSP-UHFFFAOYSA-N 257.259 3.208 30 1 CGEF C[C@]1(CO)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27728750 XCQZFNGICWIWML-OSMBCOQSSA-N 260.377 3.267 30 1 CGEF C/C(=N\O)c1cc(-c2ccc(O)c(C)c2)ccc1O 299869494 UTMMIBYAMNEJGP-MHWRWJLKSA-N 257.289 3.271 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)c(N)c(F)c1 587915864 YLIPQGWHRIKDIS-UHFFFAOYSA-N 290.725 3.052 30 1 CGEF N#Cc1cc(-c2nc3ccc(Cl)cc3[nH]2)ccc1N 587250359 VCTHTGPGDPPCEQ-UHFFFAOYSA-N 268.707 3.337 30 1 CGEF CCCCCCCC=C[C@H](O)C#CC#C[C@@H](O)CC 2356583651 CGMZKZLQZWZKJO-IRXDYDNUSA-N 262.393 3.042 30 1 CGEF C=C1CCC=C(C(=O)O)C[C@H](OC(C)=O)[C@@H]2[C@@H]1CC2(C)C 2356641596 VOKSPRWKHJDPFK-ILXRZTDVSA-N 292.375 3.332 30 1 CGEF C[C@]1(CO)CC[C@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 36088175 XCQZFNGICWIWML-ISWURRPUSA-N 260.377 3.267 30 1 CGEF Brc1cc2nc(C#Cc3ccccc3)[nH]c2cn1 587952860 AUHIOEKUYSYNNQ-UHFFFAOYSA-N 298.143 3.120 30 1 CGEF C=CCNC(=O)c1cccc2c1[C@@H]1CCN(CCC)[C@@H]1CC2 13740526 BFWXRKAZGSGLJZ-NVXWUHKLSA-N 298.430 3.117 30 1 CGEF C#Cc1ccc2ncc3c(O)n(-c4ccccc4)nc3c2c1 13803722 XUTSJUBAOIXPOK-UHFFFAOYSA-N 285.306 3.261 30 1 CGEF COc1nc2ccccc2cc1/C=[N+](\[O-])Cc1ccccc1 1857566956 HQZOWXZXQMLIMX-MOSHPQCFSA-N 292.338 3.373 30 1 CGEF C#CC#CCC=CCCCC=CC(=O)NC[C@@H](C)CC 2356425819 STAWYYOXFBDCAX-KRWDZBQOSA-N 271.404 3.458 30 1 CGEF CCCCCCC[C@@H](O)C=CC#CC#CCCCO 2356572327 XOENZUAFVYYLIG-QGZVFWFLSA-N 262.393 3.043 30 1 CGEF CC1=CC(=O)C[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)C[C@H]12 2356668482 RKRIJUSILNHJKD-OICBVUGWSA-N 250.338 3.049 30 1 CGEF COc1ccc2c(c1)C(=O)C(O)=C(CC=C(C)C)C2=O 84672033 LOXHGAZAHOWYBM-UHFFFAOYSA-N 272.300 3.243 30 1 CGEF CO[C@]1(C)C(=O)C=C(C(C)C)c2cc(C)c(O)cc21 96922415 IMXAAFUJLPLVEW-INIZCTEOSA-N 260.333 3.184 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)cnc1F 587917845 SSNKGKDPLKOVDC-UHFFFAOYSA-N 279.673 3.422 30 1 CGEF N#Cc1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1 587017583 YHFAQZCCHFCPLN-CYBMUJFWSA-N 296.355 3.410 30 1 CGEF COC(=O)C=CC(=NNc1ccccc1)c1ccccc1 1857622038 VRKKUAQKBLSVLY-UHFFFAOYSA-N 280.327 3.232 30 1 CGEF CO/N=C/c1coc2c(Cl)cc(Cl)cc2c1=O 13586905 GTALUXZQRVHWHD-LNKIKWGQSA-N 272.087 3.080 30 1 CGEF CC(=O)N[C@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21 205705630 VTXPPXZJCHEWPW-SFHVURJKSA-N 291.354 3.134 30 1 CGEF C[C@@]12CC[C@H]3C[C@]1(C#N)N(C(=O)c1ccccc1)C[C@]32C 352820 YHAUHMFUJLMLCC-XOYOTBSWSA-N 280.371 3.231 30 1 CGEF CC(=O)OC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O 1674747 HSWNEIKWRXLNCH-UHFFFAOYSA-N 284.311 3.239 30 1 CGEF CC1(C)OC(c2ccc(C(F)(F)F)cc2)=CC1=O 28219458 JQKRPXRDXGITQI-UHFFFAOYSA-N 256.223 3.424 30 1 CGEF O=C(C=Cc1ccc(O)cc1)C[C@@H](O)CCc1ccccc1 2356698208 MMBRTMDGWOPBHK-SFHVURJKSA-N 296.366 3.358 30 1 CGEF COc1ccccc1-c1ccn(CCC(C)C)c(=O)c1C#N 84757138 HEJMVUTXIWZLLU-UHFFFAOYSA-N 296.370 3.442 30 1 CGEF C#CCOc1ccc(-c2nc3c(OC)cccc3[nH]2)cc1 587563456 HPKZRFRTKKMNME-UHFFFAOYSA-N 278.311 3.251 30 1 CGEF Cc1ccnc2c1CCN[C@]2(CC#N)c1c(C)cccc1C 963069334 MBOBSCUXFNLLOY-LJQANCHMSA-N 291.398 3.310 30 1 CGEF O=C1C=CC(=CNn2cc(-c3ccccc3)[nH]c2=S)C=C1 13121981 MOPWURMEFLLUSG-UHFFFAOYSA-N 295.367 3.335 30 3 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)CC[C@H]2N=O 169722297 KEMFOUFXNIOLPN-CQSZACIVSA-N 251.289 3.317 30 1 CGEF CCc1cc(C(C)=O)c(O)cc1OCCCCC#N 13650528 HBKMRHOPURGOBR-UHFFFAOYSA-N 261.321 3.230 30 1 CGEF CC(=O)C=CC[C@](C)(O)C=C[C@@H](CCC(C)=O)C(C)C 2356418737 UQIXIMAQJBFLTP-SJORKVTESA-N 280.408 3.470 30 1 CGEF CN(C)C[C@H]1C[C@@H]1c1ccc2cc(C#N)c(C#N)cc2c1 28960568 BDOAHAJYARXKHW-QZTJIDSGSA-N 275.355 3.248 30 1 CGEF C[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cn1 103180940 MLTINZBARNILHX-ONGXEEELSA-N 279.771 3.098 30 1 CGEF N#Cc1ccc(/N=C(S)/N=C(\N)Cc2ccccc2)cc1 26294488 OBJMOXDAVBLVOT-UHFFFAOYSA-N 294.383 3.075 30 1 CGEF C=CCCC[C@H](C=CC=CC#CC#CC#CC)OC(C)=O 2356491645 NVSMMABWNOXYSG-LJQANCHMSA-N 280.367 3.417 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@@H]3CO[C@]32C1 2356613218 DHHWANTTZXTHDK-RJZRQDKASA-N 250.338 3.003 30 1 CGEF C=C(C)C=Cc1cccc2c(CC(=NO)C(=O)OC)c[nH]c12 2356722351 DXWANSGMSJGOET-UHFFFAOYSA-N 298.342 3.303 30 1 CGEF CCCC[C@@H](C=O)NC(=O)OC(C(C)C)C(C)C 27098312 IMEIARLUCDAOEN-LBPRGKRZSA-N 257.374 3.151 30 1 CGEF COc1cccc(C#Cc2c(CO)[nH]c3ccccc23)c1 36388881 PSVRVQVQBZCXIF-UHFFFAOYSA-N 277.323 3.069 30 3 CGEF CC1(C)CC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2C1 96282202 AVNBTTBHBVNICL-UHFFFAOYSA-N 292.342 3.247 30 1 CGEF C=C[C@@H](O)c1ccc(OCCCN2CCCCC2)cc1 96258605 QGMUPTINCBOLIA-QGZVFWFLSA-N 275.392 3.161 30 1 CGEF CO/N=C1\c2ccccc2-c2nc3ccccc3nc21 1857581637 AHTMKHAISMVGRO-XDJHFCHBSA-N 261.284 3.009 30 1 CGEF CCO/N=C/Nc1cc(OCC)c(OCC)c(OCC)c1 103195987 AVGWNVRHNNCIDI-UHFFFAOYSA-N 296.367 3.274 30 1 CGEF CC1=CC=C2C(=O)C(C)=C(c3ccc(O)cc3)O[C@@H]2C1 27866550 QRXVZHOFCDQMBN-OAHLLOKOSA-N 268.312 3.368 30 1 CGEF Clc1nc2ccccc2c2nnc(/N=C/c3ccco3)n12 1911585098 ILBWRMNLPWIYND-LZYBPNLTSA-N 297.705 3.275 30 1 CGEF C=CC[C@]1(O)C=CC[C@H]2[C@@H]3[C@H]4[C@@H]3[C@H](OC(C)(C)C)[C@H]2[C@@H]41 299813124 VYCVHKJEURGJOS-ZCZRENHSSA-N 274.404 3.175 30 1 CGEF COc1cccc2c1C(=O)C=C(Oc1ccc(F)cc1)C2=O 473107597 JJRHDMCIGQJNME-UHFFFAOYSA-N 298.269 3.176 30 1 CGEF C=CCC(C)(C)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587954084 BMWGOVXEFFZFSM-UHFFFAOYSA-N 263.272 3.464 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(O)cc1C#N 587900329 MGYWMJAWCRCUAF-UHFFFAOYSA-N 283.714 3.326 30 1 CGEF CC1=C/C(=N/NC(=S)Nc2cccnc2)CC(C)(C)C1 13687107 GQPRFYNCYULXIG-AQTBWJFISA-N 288.420 3.490 30 1 CGEF Cc1cc2c(c(C#N)c1C)NC(=O)N[C@@H]2c1ccccc1 27871055 KLKCGOMWZCLOHK-OAHLLOKOSA-N 277.327 3.400 30 1 CGEF CO/N=C(/C[n+]1cccc2ccccc21)c1ccc(C)cc1 28343014 CGIGCUTWSLSJGH-ZZEZOPTASA-N 291.374 3.486 30 1 CGEF C=C(C)C=Cc1c(OC)cc(OC)c2ccc(=O)oc12 2356625033 XUEBXQXWALAJLA-UHFFFAOYSA-N 272.300 3.400 30 1 CGEF C=C(CCC(=O)O)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=O 2356743344 VGNFSHPHIKPNED-QWHCGFSZSA-N 252.354 3.439 30 1 CGEF O=C1C(=C(O)C=Cc2ccccc2O)C(=O)c2ccccc21 2356875286 ZOFCSXZSPXQTNT-UHFFFAOYSA-N 292.290 3.297 30 1 CGEF CC[C@@H](C#Cc1ccccc1)OCN1C=CN(C)/C1=C/N=O 135882151 CWSPJRWQGMZCRK-MUBYSKIDSA-N 297.358 3.075 30 1 CGEF COc1cccc2nc(C#Cc3cccnc3)ccc12 95590975 DLCTXPGSSFTQPB-UHFFFAOYSA-N 260.296 3.038 30 1 CGEF C#Cc1cccc(/N=C/c2cc(CC#N)ccc2O)c1 1857592743 FWXZDPCSWMROSB-XDHOZWIPSA-N 260.296 3.190 30 1 CGEF Cc1ccccc1/C=N\n1c(-c2ccccn2)n[nH]c1=S 13109004 KWFQXVIKEVLOST-YVLHZVERSA-N 295.371 3.193 30 1 CGEF C=C(C)[C@@H](C)C[C@@H](O)/C(C)=C/CCC1=CC(=O)OC1 14511607 PRBBTMOZJSVGSU-VJMJHCGCSA-N 264.365 3.159 30 1 CGEF CCCCCCCCn1cc(/C=[N+](\[O-])C(C)(C)C)nn1 169339657 WSGXJDFKKXSFEI-UYRXBGFRSA-N 280.416 3.366 30 1 CGEF C(#Cc1ccccn1)c1cccc(C#Cc2ccccn2)c1 200482221 IPGDLMMCGKQFTB-UHFFFAOYSA-N 280.330 3.276 30 1 CGEF CCCCCCC[C@H](O)C=CC#CC#C[C@H](O)CC 2356610716 VPAZVTJVMAHSHH-SJORKVTESA-N 262.393 3.042 30 1 CGEF CCCCCCCCS[C@@H]1SC(=O)NC1=O 43599193 VSCZGFZSKDNDLP-SNVBAGLBSA-N 261.412 3.389 30 1 CGEF C=C1CC[C@@H](C(C)C)C[C@H]2[C@H](C)[C@@H](OC)[C@@H](O)[C@@H]12 238765462 QKMAREIGOYKHRC-PLZKBRGSSA-N 252.398 3.257 30 1 CGEF Cc1ccc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2c1 587261581 CWNAPWHTCZPDAW-UHFFFAOYSA-N 291.310 3.488 30 1 CGEF N#Cc1cc2nc(-c3ccc(F)c(F)c3)[nH]c2cc1C#N 587145359 LIWQHGCDYPOHRR-UHFFFAOYSA-N 280.237 3.251 30 1 CGEF C=CCc1cc(-c2cc(C(=O)O)ccc2O)ccc1O 1857629130 AUIJGCYNSYTHQQ-UHFFFAOYSA-N 270.284 3.192 30 1 CGEF C=C[C@@H](c1ccccc1)c1cc(O)c(OC)cc1O 13431260 OUERCVVUXKKXCW-LBPRGKRZSA-N 256.301 3.424 30 1 CGEF Cc1ccccc1CO/N=C/c1[nH]ncc1Br 2150856 MPLACVPYQFZLDY-VIZOYTHASA-N 294.152 3.031 30 1 CGEF O=C1C=C(N=C2CCCCC2)c2ccccc2C1=O 103180848 QILDRRJOXBGRTF-UHFFFAOYSA-N 253.301 3.198 30 1 CGEF CCCCCC(=O)N1C[C@H]2C[C@@]23C1=CC(=O)c1[nH]cc(C)c13 27657011 UBAIYNGDDOTZBH-XIKOKIGWSA-N 298.386 3.084 30 1 CGEF C=CC[C@@H](N[C@@H](CO)c1ccccc1)c1ccccn1 28646700 WXWUNEJPRKGNKM-SJORKVTESA-N 268.360 3.022 30 1 CGEF C=C(C)[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@]12CC=C(C)[C@@H](O)C2 2356719364 WATWOEXGUMDWTP-WSOGKROESA-N 278.392 3.238 30 1 CGEF C=C[C@@H]1CC=C(CC)[C@H](C(=O)OC)[C@H]2CC(=O)C=CC[C@H]12 2356789325 DDGDRGAZVLMZTL-VZEFYGNVSA-N 288.387 3.469 30 1 CGEF C=C1[C@H]2C[C@H](OC(C)=O)[C@@]1(C)[C@@]1(C)CCC(C)=C[C@H]1O2 2356811849 BGSANDMRZPCQBG-NRKLIOEPSA-N 276.376 3.398 30 1 CGEF C=C(C)c1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC)N3C)cc1 36271139 MJWJZYIEKUODDB-ZJPYXAASSA-N 299.414 3.459 30 1 CGEF C=C1C(=O)N(c2ccccc2)N(c2ccccc2)[C@H]1C 299859180 FIWKLUCOWYPNJV-AWEZNQCLSA-N 264.328 3.400 30 1 CGEF N#Cc1cc(-c2nc3cc(F)cc(F)c3[nH]2)ccc1O 587189167 ZWUKLIPVQCRPIJ-UHFFFAOYSA-N 271.226 3.085 30 1 CGEF NC(=NO)c1ccc(/C=C/c2ccc(F)c(F)c2)cc1 1772613062 KFZDFMMERXSKKW-OWOJBTEDSA-N 274.270 3.230 30 1 CGEF O=C(O)/C(O)=C/C(=O)c1cccc(NCc2ccccc2)c1 3606679 ASIWCVUPDPRPDL-YBEGLDIGSA-N 297.310 3.008 30 1 CGEF C#CCN[C@H]1CCc2c(OCc3ccccc3)cccc21 1857632528 DBAYLESFBWHFON-SFHVURJKSA-N 277.367 3.476 30 1 CGEF C=C[C@]1(COC(C)=O)CC[C@H](C(C)(C)O)C[C@H]1C(=C)C 2356415631 QODWLPHYAHFAIW-YQQAZPJKSA-N 280.408 3.485 30 1 CGEF CC1(C)[C@@H]2CC[C@H]3CCC[C@H]4[C@H](C=O)C(C(=O)O)=C(C2)[C@]431 85549138 YEUSMHUIBDVUAY-HUJGMYITSA-N 288.387 3.439 30 1 CGEF biogenic,in-vitro O=C1C=CC(=Nc2ccc3c(c2)C(=O)c2ccccc2-3)O1 254045254 HMLNWFYEXPSLOU-UHFFFAOYSA-N 275.263 3.041 30 3 CGEF C[C@H](O)[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194158 SRCAIRHNHZMKBH-KYNGSXCRSA-N 292.382 3.231 30 1 CGEF CC(C)[C@H]1CC[C@](C)(C#N)[C@H]2CC[C@@](C)(O)[C@H](C#N)[C@@H]21 1772606480 JNVAYTOSQKCKGP-RNGXCGTMSA-N 274.408 3.499 30 1 CGEF COC(=O)c1ccc(/C(C)=C/C(=O)CC(C)C)cc1 14619032 AIAXUVMHQWTNBT-ZRDIBKRKSA-N 260.333 3.492 30 1 CGEF COc1ccc2c(N/N=C\c3ccncc3)ccnc2c1 64474586 KPKNQAMNJYAWRT-ODLFYWEKSA-N 278.315 3.084 30 1 CGEF CC#CC#CC#CCC=CCCCOC(=O)CC(C)C 2356431681 ZXKOQKOCHNVENH-UHFFFAOYSA-N 270.372 3.332 30 1 CGEF CC1(C)[C@H]2CC[C@@H]3CCC[C@@H]4[C@@H](C=O)C(C(=O)O)=C(C2)[C@@]341 2356677770 YEUSMHUIBDVUAY-BDASQDPRSA-N 288.387 3.439 30 1 CGEF CC#C[C@@]1(O)CCCc2cc(-c3ccc(C#N)n3C)ccc21 35286184 XXGBNNQCSSFWPK-LJQANCHMSA-N 290.366 3.111 30 1 CGEF Cc1nc(C#Cc2cnc(N3CCCC[C@@H]3C)nc2)cs1 137253317 WDMWRVFJDRZXIU-LBPRGKRZSA-N 298.415 3.020 30 1 CGEF N#Cc1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1 587157632 CENZQNSLZDDHGT-UHFFFAOYSA-N 262.247 3.112 30 1 CGEF C#C[C@@H]1CCC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587403050 CEUHABXWGLJIAF-PXAZEXFGSA-N 269.344 3.105 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2ncoc2c1 587909991 GQOVNXMIGHOESH-UHFFFAOYSA-N 284.702 3.285 30 1 CGEF CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)O1 1017591 DPCHHWLRXZZPAI-UHFFFAOYSA-N 252.269 3.200 30 3 CGEF CC(C)(C)OC(=O)N1CC=C(C#Cc2ccccn2)CC1 28526463 IOIBVLAFLPJENL-UHFFFAOYSA-N 284.359 3.000 30 1 CGEF COc1ccc(-c2nnc(-c3cccc(C#N)c3)o2)c(F)c1 49066741 RLHBFHBBJOMCCB-UHFFFAOYSA-N 295.273 3.423 30 1 CGEF CC[C@H](C)C(=O)Oc1ccc(OC)cc1[C@H]1O[C@H]1C 85616672 VXWVNVFBEJTTKA-BHDSKKPTSA-N 264.321 3.107 30 1 CGEF endogenous,in-man C=C[C@@H](CO)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@H]2C1 136918088 RYMNVEAAYOFGCI-SUNYJGFJSA-N 296.414 3.272 30 1 CGEF COc1cccc(OC)c1C(=O)/C=C/c1ccc(C#N)cc1 84632653 GJEAVHLNXCDLSQ-ZHACJKMWSA-N 293.322 3.472 30 1 CGEF C/C(=C\c1cc(-c2ccc(C#N)cc2)cs1)C(N)=O 653729348 ULVRARLLRGPDIT-UXBLZVDNSA-N 268.341 3.175 30 1 CGEF COc1ccc(Cl)cc1C#CCc1cnc(C)nc1 587897986 CSRUUKQKMLMLEM-UHFFFAOYSA-N 272.735 3.041 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)nc1 587907662 FDVDJFWJXLFVEU-UHFFFAOYSA-N 279.126 3.192 30 1 CGEF C#CCOc1cccc(-c2cc(O)c3c(=O)cccc-3o2)c1 169729733 PJYJHOUXXZHZQT-UHFFFAOYSA-N 292.290 3.129 30 1 CGEF Clc1ccc2c(N/N=C/c3ncc[nH]3)ccnc2c1 29134830 FWBXGLILJBMVCT-QGMBQPNBSA-N 271.711 3.057 30 1 CGEF Cn1cncc1/C=N/Nc1ccnc2cc(Cl)ccc12 29134768 GNAVXGCOGQXUCK-QGMBQPNBSA-N 285.738 3.068 30 1 CGEF C=CCN1[C@@H](C)C[C@]2(C)C[C@H]1Cc1ccc(O)cc12 29484217 IXUZILCGFSCJRF-DXCKQFNASA-N 257.377 3.245 30 1 CGEF C=C1C[C@]2(OC)OC(=O)C(C)=C2C[C@H]2C(=C)CC[C@@H]12 2356797421 NXCFHBUZQKUKJH-XEZPLFJOSA-N 260.333 3.135 30 1 CGEF CCCCCCCCC/C=C1\C(=O)O[C@@](C)(OC)[C@H]1O 49881440 HYRMWBVOZFMSIF-KJTJGNOWSA-N 284.396 3.334 30 1 CGEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@@H](N)C2 587908284 XVNVVVZEQWWXMI-KRWDZBQOSA-N 297.785 3.174 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2nnn(C)c2c1 587907652 QVOVDUPTLAFXCZ-UHFFFAOYSA-N 297.745 3.030 30 1 CGEF CC(C)Cc1ccc([C@@H](C(=O)N(C)O)C(C)C)cc1 26264687 IKCDYKLPBFXVDU-HNNXBMFYSA-N 263.381 3.472 30 1 CGEF CC(=O)/C=C1/CC(C)(C)C[C@]12OC(=O)CC[C@H]2C 103137246 IBQIHYCIZUNKBO-LZAIWYQLSA-N 250.338 3.034 30 1 CGEF CC[C@H](C)CCCCCC=CC#CC=COC[C@H](O)CO 2356585421 POILPAKVYRBZLL-ZWKOTPCHSA-N 294.435 3.426 30 1 CGEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@H]2C 2356702762 SSNRBHZIHVCWJI-AXAPSJFSSA-N 262.349 3.057 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCC1CCCCC1 2356841030 NEBCJZAAMBIXPH-IXDOHACOSA-N 262.441 3.053 30 1 CGEF C#Cn1cc(-c2ccccc2)nc1C#Cc1ccc(OC)cc1 72176211 QEHGANUBADDLRP-UHFFFAOYSA-N 298.345 3.397 30 1 CGEF CCCCCCCCc1ccc(NC[C@@H](N)CO)cc1 49694740 RCARSJSFSXRXLF-MRXNPFEDSA-N 278.440 3.321 30 1 CGEF in-vivo C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@H](OC)[C@@H]12 95913531 XGPNOBAMLGTLFZ-OTJKEOIZSA-N 252.398 3.401 30 1 CGEF biogenic,in-vitro COc1cc2c3c(c1)O[C@@H](CCC#CC1CC1)[C@@H](C2)C3=O 587445487 KDVSUNJQZWPBER-CABCVRRESA-N 282.339 3.005 30 1 CGEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(O)c1)O2 1772580373 BZORFTVKUNKBQY-APSNUPSMSA-N 298.294 3.026 30 1 CGEF C[C@@H]1C[C@](O)(C#Cc2cccc3ccccc23)[C@H](C)CN1C 5275414 UATGXLFLKRXZBK-JXXFODFXSA-N 293.410 3.283 30 1 CGEF CCCCCC[C@H]1O[C@H](OC)C=C(CN(CC)CC)C1=O 103191341 PSSRGJLMYDNBHD-CVEARBPZSA-N 297.439 3.165 30 1 CGEF Cc1ccc(/C=N/Nc2nncc3ccccc23)s1 31871397 RWTOMRNSNXDPFA-CXUHLZMHSA-N 268.345 3.446 30 1 CGEF Cn1c2c(c3cc(O)ccc31)CCC1=CC(=O)CC[C@]12C 40564578 LLDGCJASFCPRFD-GOSISDBHSA-N 281.355 3.377 30 1 CGEF C[C@@H]1CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@H]1C(=O)O 653757798 CUQOUWZOLPPJMK-NDDMLRLLSA-N 274.360 3.215 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(C3CCC(N)CC3)nc2c1 587256301 FBWZQNOGAFWGGI-UHFFFAOYSA-N 274.755 3.073 30 1 CGEF COc1ccc(Cl)cc1C#CCc1ccnc(Cl)n1 587898938 ULUSOQHMWKYBPE-UHFFFAOYSA-N 293.153 3.386 30 1 CGEF O=C(/C=C/c1ccc(O)c(O)c1)CCc1ccccc1 6579265 LOEMUCWNSZVSGY-JXMROGBWSA-N 268.312 3.313 30 1 CGEF N#Cc1ccc2nc(O)c(-c3ccccc3)c(O)c2c1 36185228 VVJMONZJRBLNMY-UHFFFAOYSA-N 262.268 3.185 30 1 CGEF NC1=C(CC2CCCCC2)C(=O)c2ccccc2C1=O 26752525 KSSROGPLVOHSEN-UHFFFAOYSA-N 269.344 3.249 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CCC[C@H]([C@@H](O)C(C)C)[C@@H]12 2356605078 SCGZRCRARKQYRA-QMHWVQJVSA-N 252.398 3.137 30 1 CGEF CCOC(=O)[C@@]1(CCCc2ccccc2)OC1(C)C 40818118 XEUPCIRNFOZUKM-MRXNPFEDSA-N 262.349 3.120 30 1 CGEF COc1cccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c1O 40834072 KIPQBWWLVXTIBZ-FNORWQNLSA-N 298.294 3.026 30 1 CGEF CC[C@@H](C)Nc1ccc(C#Cc2csc(C)n2)cn1 137258106 LAPLDUHQSRFIHM-LLVKDONJSA-N 271.389 3.457 30 1 CGEF COc1cc2c3c(cc4ccccc4c3c1O)N(O)C2=O 148009389 QQFHUGJORXZFDN-UHFFFAOYSA-N 281.267 3.057 30 1 CGEF Clc1cc2[nH]c(C=NOCc3ccccc3)nc2cn1 587191281 XESJJEAPCSKZEU-UHFFFAOYSA-N 286.722 3.162 30 1 CGEF COc1cc2c3c(c1)O[C@@H](c1cc(C#N)cs1)[C@@H](C2)C3=O 587454297 XXZSHVBRNVFVHX-MEDUHNTESA-N 297.335 3.117 30 1 CGEF N#Cc1ccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2c1 587163527 QYLDEBUILDQJEX-UHFFFAOYSA-N 293.301 3.389 30 1 CGEF C=C/C=C\C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587876882 PPCQADGNGOLYKP-ARJAWSKDSA-N 294.181 3.398 30 1 CGEF CCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O 1772635305 FXQGGQUWZHGTKD-LBPRGKRZSA-N 268.353 3.454 30 1 CGEF CC(C)COc1ccc(NC(=O)c2ccncc2)cc1C#N 1857758695 KNOAERZIUBDPSQ-UHFFFAOYSA-N 295.342 3.240 30 1 CGEF O=C1C=Cc2ccccc2/C1=C/NCc1ccccc1 104027326 WBJDYDARXXOYBQ-LGMDPLHJSA-N 261.324 3.413 30 3 CGEF COc1ccccc1/C=C1\Oc2ccc(O)cc2C1=O 53313333 UMGKPFPMKKEJRJ-NVNXTCNLSA-N 268.268 3.017 30 1 CGEF CCCC/N=C1/C=C(O)/C(=N/CCCC)C=C1O 102892657 XEWQEFLPRCJWIE-UKVBVZPVSA-N 250.342 3.366 30 1 CGEF C#CCSc1nncn1-c1ccc(C(F)(F)F)cc1 103282460 XKUAUCLZHWHUIN-UHFFFAOYSA-N 283.278 3.011 30 1 CGEF CN(C=Cc1ccccc1)C(=O)[C@H]1O[C@H]1c1ccccc1 2356519245 SZEAIHVOVOPANP-IRXDYDNUSA-N 279.339 3.256 30 1 CGEF COc1ccc(Br)c2c1C=C(C(C)=O)[C@@H](C)O2 40835901 GKSOYHKQOWLPIY-MRVPVSSYSA-N 297.148 3.211 30 1 CGEF CCC#CCOC(=O)c1csc(Nc2ccccc2)n1 82086446 UQKNROMLBBWQSZ-UHFFFAOYSA-N 286.356 3.457 30 1 CGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C/F 587891881 HIMMFECJSXYLLY-QHHAFSJGSA-N 286.133 3.139 30 1 CGEF C=C(C)CN(CC)C(=O)/C(=C\[C@@H]1CCCN1)c1ccccc1 13529981 HGTSIWYFRWMELD-XIDKLXSXSA-N 298.430 3.247 30 1 CGEF C#CCNc1ccc2ncc(-c3ccc(F)cc3)nc2c1 1857559499 AYLBGFJZWMQQAX-UHFFFAOYSA-N 277.302 3.481 30 1 CGEF Cn1c2ccccc2n2c3nc4ccccc4nc3c(C#N)c12 1634463 SXBCXXISUQUIMY-UHFFFAOYSA-N 297.321 3.399 30 1 CGEF Cc1ccc(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1 27198871 MWMAOSUDKOSFOB-ZZXKWVIFSA-N 273.244 3.098 30 1 CGEF O=C1C(c2ccccc2)=C(O)O[C@@H]1c1ccccc1 100515387 HOAPPLDTDZSXEU-OAHLLOKOSA-N 252.269 3.254 30 1 CGEF CC#CC#CC#CC=C[C@@H]1CCC=C[C@H]1C#CC#CC#CC 2356465605 ARWNPFLQSCRGQR-FGZHOGPDSA-N 280.370 3.185 30 1 CGEF COc1ccc(OCC=CC#Cc2ccc(O)cc2)cc1 2356528905 MYCBDFJVVJREPO-UHFFFAOYSA-N 280.323 3.388 30 1 CGEF COC(=O)CCC=C(C)CC[C@@H]1[C@@H](C=O)C1(C)C 2356786407 AQRJONCDVMZSKI-CHWSQXEVSA-N 252.354 3.137 30 1 CGEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccnc2)[C@@H]1C#N 34746908 LYNCNVMFAMITQE-CZUORRHYSA-N 293.370 3.423 30 1 CGEF C=CC(C)(C)c1cc2ccc(OC)c(OC)c2oc1=O 15120949 YSFZHXKUZLVBRX-UHFFFAOYSA-N 274.316 3.274 30 1 CGEF endogenous,in-man Cc1ccc(S(=O)(=O)OC[C@@]23CC[C@@H](C2)[C@@H]2C[C@@H]23)cc1 17215308 XGWQFTMPQGPTQI-QCEMKRCNSA-N 292.400 3.137 30 1 CGEF C=C1CC/C=C(\COC(C)=O)C(=O)C[C@@H]2[C@H]1CC2(C)C 209553250 JDVSJWBIOCGFMX-GEJCVMBQSA-N 276.376 3.447 30 1 CGEF CCC(C)(C)N/C(=N/c1nccs1)Nc1cccnc1 13208043 QFSDTQTUKIMXAD-UHFFFAOYSA-N 289.408 3.416 30 1 CGEF CC1(C)[C@H]2C=CC3=CC(=O)CC[C@@H]3[C@@]2(C)CC[C@H]1O 2356394489 AWQSAMNOOZIRLR-KLZNWCGWSA-N 260.377 3.265 30 1 CGEF CCN(CC)C1=CC(=O)/C(=C/Nc2ccc(C#N)cc2)C=C1 104019392 GHUHRZGEQSRIBE-FYWRMAATSA-N 293.370 3.219 30 3 CGEF O=C1C(=CNNc2ccccc2Cl)C(=O)c2ccccc21 49072529 ATVQXQXZDWLBKR-UHFFFAOYSA-N 298.729 3.220 30 1 CGEF N#Cc1cnc(Nc2cc3cccc(Cl)c3cn2)cn1 82151845 YADNNUZVNDAOLQ-UHFFFAOYSA-N 281.706 3.293 30 1 CGEF CCCCCCC[C@](O)(C(=O)O)c1ccccc1 43562048 KRXXHKSNTQTHSI-OAHLLOKOSA-N 250.338 3.319 30 1 CGEF CC1(C)C[C@H](c2ccc(C#N)cc2F)c2cn[nH]c21 95584406 DKPBULSMFZCDET-LLVKDONJSA-N 255.296 3.234 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1F 587916135 CWOGOPIRYSBNRG-UHFFFAOYSA-N 275.710 3.470 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(F)cc(C#N)c1)O2 587384821 JJQDFCLQAAMERI-INIZCTEOSA-N 296.301 3.295 30 1 CGEF CC(C)O[C@@H]1OC(O)=C(Cl)/C1=N/c1ccccc1O 5117158 ACWMIHBPRALBLA-LKKYZFDUSA-N 283.711 3.212 30 1 CGEF Cc1n[nH]c(Nc2ccc(C(F)(F)F)cc2)c1C#N 13781019 YNFWFDAXDXVEFM-UHFFFAOYSA-N 266.226 3.352 30 1 CGEF CC#CC#CCC/C=C\C=C\C(=O)NC[C@@H](C)CC 15146057 BILULZPLQWTTIT-PDPRDVLJSA-N 257.377 3.068 30 1 CGEF CC(=O)O[C@@H](C)C=C[C@H]1C(C)=CC(=O)CC1(C)C 2356537025 HTJRTNBBUDUZOP-FZMZJTMJSA-N 250.338 3.056 30 1 CGEF Cc1c(/C=N/O)c2ccccc2n1-c1ccc(O)cc1 28819903 PQIQARAJQAUHED-LICLKQGHSA-N 266.300 3.453 30 1 CGEF CCC[C@@H](O)CC(=O)/C=C/c1ccc(F)c(F)c1 1911572725 JQTMITRGNHRMFT-DUMNWFOQSA-N 254.276 3.098 30 1 CGEF N#C[C@H]1c2ccc(Cl)cc2CCc2cccnc21 95872467 NFVNKQUWRYVBDM-AWEZNQCLSA-N 254.720 3.489 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C#N)c(F)c1)O2 587385911 QXOHLRFEAYZDMU-INIZCTEOSA-N 296.301 3.295 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2[nH][nH]c(=N)c12 587910998 DIIHIZMTZLOAMV-UHFFFAOYSA-N 297.745 3.037 30 1 CGEF C[C@@H](C(=O)N(C)O)c1ccc(OCc2ccccc2)cc1 26264929 VFSCYWVNAXCZLJ-CYBMUJFWSA-N 285.343 3.217 30 1 CGEF C[C@]1(CO)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27728736 XCQZFNGICWIWML-NKKGCODLSA-N 260.377 3.267 30 1 CGEF C=CC=C(C)C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2356859678 JPMJFBDXCJZRID-UHFFFAOYSA-N 276.252 3.033 30 1 CGEF CCCC(=O)[C@@H]1C(=O)CC(C)(C)CC1=NC(C)C 2356863829 UTJGGCSQMIHDJR-CQSZACIVSA-N 251.370 3.210 30 1 CGEF C[C@]1(C(=O)O)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 34299976 DDZURXJVPLPTGI-GQGQLFGLSA-N 274.360 3.359 30 1 CGEF O=c1[nH]nc(N/N=C\c2ccc(Cl)cc2)c2ccccc12 38807601 UCCFIDQIOVTJPG-MFOYZWKCSA-N 298.733 3.023 30 1 CGEF N#CCc1cc(=O)oc2cc(OCc3ccccc3)ccc12 45286975 QXYWJHCXXQZBTQ-UHFFFAOYSA-N 291.306 3.438 30 1 CGEF in-vivo Cc1ccccc1/C=N/Nc1nccc(C(F)(F)F)n1 40380374 FIYGLTHPLNZRON-QGMBQPNBSA-N 280.253 3.250 30 1 CGEF CC[C@H](C)C(=O)Oc1ccc(OC)cc1[C@@H]1O[C@H]1C 85616681 VXWVNVFBEJTTKA-PKFCDNJMSA-N 264.321 3.107 30 1 CGEF endogenous,in-man CC(=NO)c1ccc2c(c1)C(=NO)c1ccccc1-2 253780754 NTBKDTVVDKHXEL-UHFFFAOYSA-N 252.273 3.092 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(-c3cnc(Cl)nc3)nc2c1 587085890 MNUQKIRJGYGYOL-UHFFFAOYSA-N 290.113 3.198 30 1 CGEF C#Cc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587405961 OPFJUNDOOZWENE-KRWDZBQOSA-N 277.323 3.265 30 1 CGEF N#Cc1cccc(Nc2ccc3c(c2)S(=O)(=O)C=C3)c1 1772589088 YTQHYFPLJGVKSI-UHFFFAOYSA-N 282.324 3.060 30 1 CGEF N#C[C@H]1CCC/C1=C(\F)CNCc1ccc(F)cc1 13611660 NREDMAXQKPQGQT-XROPSADXSA-N 262.303 3.463 30 1 CGEF O=C(O)c1ccccc1/C=C1\Cc2ccccc2C1=O 17261060 LXXLWOTXTJJGND-JLHYYAGUSA-N 264.280 3.207 30 1 CGEF CN(Cc1ccc(Cl)nc1)/C(Cc1ccccc1)=N/C#N 103180801 OOYWWATYGBQNNQ-CAPFRKAQSA-N 298.777 3.289 30 1 CGEF C=C1CC[C@H](C(C)C)C[C@@H]2[C@H](C)[C@H](OC)[C@H](O)[C@H]12 2356565145 QKMAREIGOYKHRC-IJOLSIAMSA-N 252.398 3.257 30 1 CGEF O=C(O)[C@H]1C[C@@H]1c1ccc(C#Cc2ccccc2)cc1 95596645 PIIRJPYVGURZDE-SJORKVTESA-N 262.308 3.275 30 1 CGEF O=C(/C=C/C(=O)c1ccccc1)Nc1ccccc1 95589719 WZSDQUTUJMGEAI-VAWYXSNFSA-N 251.285 3.064 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C[C@@H](OC(C)=O)CC(=C)[C@@H]2C1 238732104 VRQZPJKYDDGNOG-AESZEHBQSA-N 292.375 3.332 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1CO 587916284 GFYINZTWOWVLAW-UHFFFAOYSA-N 290.721 3.380 30 1 CGEF COc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1C 587188606 QVAQWOFPJWOIDC-UHFFFAOYSA-N 279.299 3.124 30 1 CGEF CC(C)OC(=O)Cc1nc(-c2ccc(C#N)cc2)cs1 587921531 CIEORFPOTNOAEA-UHFFFAOYSA-N 286.356 3.176 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(C#N)c1)O2 587386625 KWRFAGNJYIOSEN-GOSISDBHSA-N 292.338 3.330 30 1 CGEF N#C[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=N 169689933 BSHSAKPJLMUVQX-LBPRGKRZSA-N 291.310 3.333 30 1 CGEF C=CCN(CC#CC(=C)C)Cc1ccc(OC)cc1OC 203471328 KTNHXSGTAHPLIG-UHFFFAOYSA-N 285.387 3.271 30 3 CGEF N#Cc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1 26477839 GXUHQPSKNQPPHR-QGZVFWFLSA-N 273.339 3.275 30 1 CGEF C#CCOc1cc2c(c(C)c1OC)C=CC(C)(C)O2 6069194 BQVBBUMCYMCPKM-UHFFFAOYSA-N 258.317 3.200 30 1 CGEF CC/C(=N\Nc1nc2ccccc2o1)c1ccccn1 35064744 IDAJTSCBISOUSZ-WOJGMQOQSA-N 266.304 3.449 30 1 CGEF C=C1C(=O)O[C@@H]2C[C@H](C)C(CC[C@H](C)OC(C)=O)=CC[C@H]12 73140289 XCWROVLICJVSTN-DPDCMNJDSA-N 292.375 3.172 30 1 CGEF CN1CCC[C@@H](O/N=C/c2cccc(C(F)(F)F)c2)C1 95587381 LXOHSHNIWNUDBG-AGZSBTIMSA-N 286.297 3.150 30 1 CGEF C/C=C/C=C/[C@@H](O)C(F)(F)C(=O)/C=C/CCCC 95581670 FKGFOFXDSNOJEH-PFEGBXPASA-N 258.308 3.430 30 1 CGEF N#Cc1c(C2CC(F)(F)C2)[nH]c2cccc([N+](=O)[O-])c12 587646639 YYDHNTYTSLQYIN-UHFFFAOYSA-N 277.230 3.460 30 1 CGEF C[C@H](C#N)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587507073 RGVULOLHOZWERL-PIGZYNQJSA-N 269.344 3.449 30 1 CGEF c1ccc(/N=C2\N[C@@]3(CCCCO3)CCS2)cc1 169316184 HVHRARZWDHUNPS-CQSZACIVSA-N 262.378 3.297 30 1 CGEF CCn1cc(CC/N=C2/CCCN2C)c2ccccc21 26401017 KEQXBHXKSVIVDW-ZCXUNETKSA-N 269.392 3.328 30 1 CGEF Cc1cccc(C(N)=O)c1NC(=O)c1ccc(N=[N+]=[N-])cc1 27562166 JCIUKELEUHDQHJ-UHFFFAOYSA-N 295.302 3.288 30 1 CGEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12 26579961 WWVGOVDLTMQAQT-RCMKLKEOSA-N 286.371 3.057 30 1 CGEF C=C(C(=O)C=CC(C)C)C1CCC(C)(NC=O)CC1 2356731326 IWNFPKBLKVGUNW-UHFFFAOYSA-N 263.381 3.019 30 1 CGEF CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(=O)CC 43194112 FLWGFJVPYVWJCO-DLBZAZTESA-N 260.377 3.490 30 1 CGEF biogenic,in-vitro N#C[C@@H](c1ccc(O)cc1)[C@@H](CF)c1ccc(O)cc1 40876739 HSOXABGECKFZEP-HOTGVXAUSA-N 271.291 3.458 30 1 CGEF COc1nccc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c12 587965599 NSVWHXGXCNTQLR-BQYQJAHWSA-N 293.326 3.171 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc([C@@H](C)O)c1 587907980 JIFPQUPOATVHMQ-LLVKDONJSA-N 287.746 3.197 30 1 CGEF COc1ccc(Cl)cc1C#Cc1sc(C=O)nc1C 587921173 WKOJPFTYRCACSJ-UHFFFAOYSA-N 291.759 3.326 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(CC=O)c1 587904246 GIWHCPFFHNRMNR-UHFFFAOYSA-N 284.742 3.490 30 1 CGEF O=C1/C(=C/c2ccc(F)cc2)Cc2cccc(O)c21 1772603712 LLLLUDALNWZZHN-XYOKQWHBSA-N 254.260 3.354 30 1 CGEF O=C(CCCc1ccccc1)N(O)Cc1ccccc1 29487793 DVJSQECECAURST-UHFFFAOYSA-N 269.344 3.427 30 1 CGEF CC(=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@]3(C)O[C@@]123)C(=O)O 2356455338 OZFIJBRLEXJLPY-CTFRNJQSSA-N 250.338 3.001 30 1 CGEF CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@@H]2O[C@@H]21 2356581315 RRGDSLGHBZGWTJ-GUTXKFCHSA-N 250.338 3.357 30 1 CGEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(C)=O)C[C@@H]12 2356738212 DPXBPEOSQDXEQD-ARFHVFGLSA-N 290.359 3.092 30 1 CGEF CC1=C2c3ccc4[nH]ncc4c3C[C@@]2(C)CCC1=O 34633789 LLOQNYZFGFKLEE-MRXNPFEDSA-N 252.317 3.262 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1C=O 587901005 TYYUXRNCFBBNPA-UHFFFAOYSA-N 295.725 3.433 30 1 CGEF CCCc1c(O)ccc2c1O[C@H]([C@@H](C#N)C(C)C)CC2=O 587470876 WLQQEPAHDFHDGL-BBRMVZONSA-N 287.359 3.474 30 1 CGEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C=O)[C@H]1CCC2=O 1857622017 IMIRMQOMASATMY-QYESJMSASA-N 298.382 3.042 30 1 CGEF C=CC[C@@H]1Cc2cccc(OC)c2C[C@@H]1NCCC 27738186 VSQCOYGHYYVARS-ZBFHGGJFSA-N 259.393 3.354 30 1 CGEF C=C[C@@H](O)C#C[C@H](C=CCCCCCCC)OC(C)=O 2356428227 CFBMGEHDSYLIQQ-SJORKVTESA-N 278.392 3.385 30 1 CGEF N#Cc1cccc(-c2cc(Cl)ccc2OCC(=O)O)c1 71334037 LKVOYKPVSRJIAP-UHFFFAOYSA-N 287.702 3.342 30 1 CGEF Fc1cc(/N=C/c2ccoc2)ccc1N1CCOCC1 299862327 JMBFUGNILMPJLG-LICLKQGHSA-N 274.295 3.006 30 1 CGEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C\F 587891880 HIMMFECJSXYLLY-KXFIGUGUSA-N 286.133 3.139 30 1 CGEF Cc1nccc2[nH]c([C@H](C)Oc3ccc(C#N)cc3)nc12 587189552 DLSCUONGOURHAA-NSHDSACASA-N 278.315 3.278 30 1 CGEF CC1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C 13821940 FAZSSMGSVFTRAW-UHFFFAOYSA-N 254.329 3.469 30 1 CGEF C=C(C)[C@@H](O)CCC(=CC(=O)O)CCC=C(C)C 2356463048 MXNLIUDWXZYNJJ-AWEZNQCLSA-N 252.354 3.461 30 1 CGEF CC(C)(C)N=C1N=[S@](=O)(c2ccccc2)OC1(C)C 2356818624 DUTJAYABHFXLJZ-IBGZPJMESA-N 280.393 3.434 30 1 CGEF O=C(O/N=C/c1ccc(F)c(F)c1)c1ccccc1 34799708 HOHACQRGFZUDCD-RQZCQDPDSA-N 261.227 3.156 30 1 CGEF in-vivo COc1ccc(Cl)cc1C#Cc1cccc2c(=N)[nH][nH]c12 587911733 OXTNHAXOMINPHE-UHFFFAOYSA-N 297.745 3.037 30 1 CGEF N#Cc1ccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2c1 587059122 NVLKCVCEWYRBLP-ZDUSSCGKSA-N 296.761 3.330 30 1 CGEF C=C(C(=O)OCC)[C@@H](OC)c1ccccc1Cl 1772642865 MOAFKYMOTBYCIS-GFCCVEGCSA-N 254.713 3.147 30 1 CGEF N#CC[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1 13470332 PSUVUCFAOBYJQU-CQSZACIVSA-N 253.301 3.338 30 1 CGEF C[C@H]1[C@H]2C[C@H](C[C@]2(O)C#Cc2ccccc2)C1(C)C 969453 IALXVCOWTNLGMF-AAJLLMFJSA-N 254.373 3.471 30 1 CGEF CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccccc1 2865184 NUAANDVMJXQRAH-AQTBWJFISA-N 267.328 3.277 30 3 CGEF C=C[C@](C)(O)CCC=C(C)CCC=C(C)C(=O)O 2356409412 IHMMUPDOCKKRPO-HNNXBMFYSA-N 252.354 3.461 30 1 CGEF C/C=C\C#CC#CCC/C=C\C=C/C(=O)N1CCCCC1 213294508 DUJMIYMERWWLTA-PKHTYUPNSA-N 281.399 3.474 30 1 CGEF CCOC(=O)c1ccc(/[N+]([O-])=C/c2ccccc2)cc1 36387679 WERVSAJTYGSLEB-ATVHPVEESA-N 269.300 3.124 30 3 CGEF CSc1nc(-c2ccc(C#N)cc2)c2c(C#N)c[nH]c2n1 95580603 TUQVBXKESFVUEH-UHFFFAOYSA-N 291.339 3.090 30 1 CGEF C=C[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817814 DSEMDTZCTSYNBL-JMCQJSRRSA-N 270.145 3.350 30 1 CGEF C=CC[C@@](C)(N)c1nc2ccc(C(F)(F)F)cc2[nH]1 587258103 YILGHRHIOXBGFR-GFCCVEGCSA-N 269.270 3.332 30 1 CGEF C/C(=N\N=C(\N)S)c1cccc(Nc2ccccc2)c1 13580126 AGEPLQFXCYEZRP-WOJGMQOQSA-N 284.388 3.399 30 1 CGEF Cc1ccsc1/C=N/n1cc(-c2ccccc2)nc1N 7674875 SFEIJMNHPCOWLM-RQZCQDPDSA-N 282.372 3.384 30 1 CGEF C=CCN1CC[C@]23COc4c(O)ccc(c42)C[C@@H]1[C@@H]3CCC 101225806 FFTKANCGIDVQRM-QMTMVMCOSA-N 299.414 3.255 30 1 CGEF CC(=O)c1ccc(OCC#N)cc1OC(=O)c1ccccc1 28378989 JIUVFDQBESJGCY-UHFFFAOYSA-N 295.294 3.011 30 1 CGEF COC(=O)C=C1C(=O)C[C@H]2C=C(C)CC[C@@H]2C1(C)C 2356799890 PKGIYLHNDMDARM-NEPJUHHUSA-N 262.349 3.057 30 1 CGEF COc1ccc2[nH]cc/c(=N\N=C\c3cccc(F)c3)c2c1 45209940 QOWWJODALVSKOM-RGVLZGJSSA-N 295.317 3.250 30 1 CGEF N#Cc1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1 586907070 CQQFHBHDRGJMDH-UHFFFAOYSA-N 289.294 3.073 30 1 CGEF C=C1C=Cn2c(C#Cc3cc(Cl)ccc3OC)cnc2N1 587912760 XYOBCYIGYCBLET-UHFFFAOYSA-N 297.745 3.355 30 1 CGEF N#C[C@H]1CCC[C@@]12c1ccc(F)cc1C[C@@H]1CCCN12 963101266 JSSOZEMFCGQGKG-KMFMINBZSA-N 270.351 3.365 30 1 CGEF C#Cc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12 3949886 AJYPSMBESAILOW-UHFFFAOYSA-N 279.270 3.433 30 1 CGEF CCCCCCCCC[C@@H]1C[C@H](O)[C@H](C)C(=O)O1 2356573618 ULHHGAYSTBULPP-MJBXVCDLSA-N 256.386 3.440 30 1 CGEF C[C@H]1CC[C@H]2CC3=C(C(=O)O)[C@H](C=O)C[C@]31C2(C)C 2356583964 OIUIPSRMLULVKQ-ZGNZKYAMSA-N 262.349 3.049 30 1 CGEF COc1ccc(-c2ccc3oc(=O)c(C#N)c(C)c3c2)cn1 45338410 BIGREHFFMXZBOK-UHFFFAOYSA-N 292.294 3.044 30 1 CGEF COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1 42966074 FXNPBRHKCIZIAB-ZUVMSYQZSA-N 295.338 3.437 30 1 CGEF C#CC(=O)Nc1cc(-c2cnc3[nH]cc(C)c3c2)ccc1F 220896933 IEVQOCMRVHKNMW-UHFFFAOYSA-N 293.301 3.249 30 1 CGEF CN1CCC[C@H](O/N=C/c2cccc(C(F)(F)F)c2)C1 95587380 LXOHSHNIWNUDBG-VVSAQIQQSA-N 286.297 3.150 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](C#N)c1ccccc1)O2 587387973 XWDSZLRCOWLTJZ-YOEHRIQHSA-N 292.338 3.218 30 1 CGEF C#Cc1cccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587444657 FPMFGJIIDYPMLS-BEFAXECRSA-N 290.318 3.165 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc2[nH]c(O)cc12 587911308 PEAVLQUSJJCITB-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF CCCc1c(O)ccc2c1O[C@](C)([C@H](C)S)CC2=O 587489626 CVECLJBRTVPVSO-VFZGTOFNSA-N 280.389 3.387 30 1 CGEF CCCN(CCC)C(=O)/C=C/C(=O)c1cccc(F)c1 1857569323 NYZOQLMZCUNQLZ-CMDGGOBGSA-N 277.339 3.213 30 1 CGEF Cc1cc2c(C#N)cn(-c3ccc(C(=O)O)cn3)c2cc1F 202398327 LBTBKTUWUFRMJK-UHFFFAOYSA-N 295.273 3.043 30 1 CGEF C#CC[C@@H](OCN1C=CN(C)C1=CN=O)c1ccccc1 1857579268 SYRSTAYGZKMMTN-OAHLLOKOSA-N 283.331 3.009 30 1 CGEF Cc1ccc(NC(=O)C2=C(N=C3CCCN3C)CCC2)cc1 2356847911 PALPHDZAWKZXDV-UHFFFAOYSA-N 297.402 3.496 30 1 CGEF N#Cc1ccc(-n2sc3cc(F)ccc3c2=O)cc1 72178473 KHQNOPMBOXXRNW-UHFFFAOYSA-N 270.288 3.063 30 1 CGEF CCCCCNC(=O)Nc1nc2ccc(C#N)cc2s1 653714258 KRGWTPYSVAZTTJ-UHFFFAOYSA-N 288.376 3.480 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(C=O)c1 587904154 CZMXSXXMHJGDHI-UHFFFAOYSA-N 298.725 3.373 30 1 CGEF Cc1ccc(-c2nc3cncc(Cl)c3[nH]2)cc1C#N 587187129 BIYMTTCGETVKRV-UHFFFAOYSA-N 268.707 3.458 30 1 CGEF CC[C@@]1(C)C[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1 586887785 HYVKLKBBLRBOKE-NHYWBVRUSA-N 250.305 3.210 30 1 CGEF C=CCn1c(C)cs/c1=N/N=C\C=C\c1ccco1 169338360 RUTDCPKKUDNAQN-XXFBKUQESA-N 273.361 3.237 30 1 CGEF 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C=C(CN)c1cccc(COc2ccc(F)cc2)c1 299856238 CLRKJGUCDXCXOF-UHFFFAOYSA-N 257.308 3.377 30 1 CGEF COC(=O)[C@@H]1[C@H](C)CC[C@H]2[C@H]1CCC1=CC(=O)C=C[C@@]12C 653775557 VAFATWFNLWLFGM-FMBSHMROSA-N 288.387 3.303 30 1 CGEF C=CC[C@@](C)(N)c1nc2ccc(Br)c(F)c2[nH]1 587257491 BSGJVZOHGJMSIC-GFCCVEGCSA-N 298.159 3.215 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)O 587901437 CGFJUMNAVQQMGA-UHFFFAOYSA-N 286.714 3.447 30 1 CGEF c1ccc2c(c1)CC/C2=N\Nc1nc2ccccc2[nH]1 13137005 TWSNDEJJWBYJQM-CPNJWEJPSA-N 262.316 3.325 30 1 CGEF CC(=O)/C(=N\c1cccc(F)c1)NNc1ccccc1C 3972206 GXXUKQCMZODZOL-UHFFFAOYSA-N 285.322 3.370 30 1 CGEF C/C(C#Cc1ccc(C)cc1)=C/CO/N=C1\CN2CC[C@H]1C2 27717922 XUFIACFPXOFBTM-PSKNMTBHSA-N 294.398 3.001 30 1 CGEF C=C(C)[C@@H]1C(=C)[C@@H](OC(=O)C(C)=CC)C=C[C@H]1OC(C)=O 2356419410 RKKBWVQDKFNHOQ-ARFHVFGLSA-N 290.359 3.114 30 1 CGEF CC(=O)O[C@@H]1C=C[C@@H]2C(=C(C)C)C(=O)C[C@@H](C)[C@H]2C1 2356706251 ZMCNWMPFCQPPSR-RUZUBIRVSA-N 262.349 3.056 30 1 CGEF CCCCCCCCc1ccc(C(=O)NCC(=N)N)cc1 49780714 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285.343 3.372 30 1 CGEF N#Cc1cc(O)cc(-c2nc3cc(F)c(F)cc3[nH]2)c1 587189782 DVMZESQKYXXOPQ-UHFFFAOYSA-N 271.226 3.085 30 1 CGEF Cc1ccc(OCc2nc3cccc(C#N)c3[nH]2)cc1 587565712 QXPLKZPIAUNDGF-UHFFFAOYSA-N 263.300 3.322 30 1 CGEF C[C@]1(C(=O)O)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27731933 DDZURXJVPLPTGI-YJOCZYATSA-N 274.360 3.359 30 1 CGEF C/C(=N\N=C(/S)N(C)C1CCCCC1)c1ccccn1 27309717 ZTTYYRXZMKKBMI-SFQUDFHCSA-N 290.436 3.356 30 1 CGEF CCCCCCCC[S@](=O)CC(=O)C(F)(F)F 34803784 WVDSELHSQAACKS-QGZVFWFLSA-N 272.332 3.227 30 1 CGEF in-vivo Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)o1 82149693 RRRAGIIYQZDMNL-AATRIKPKSA-N 256.257 3.213 30 1 CGEF CSC(/C=C1\C=Cc2ccccc2N1C)=N\CCCO 377605835 YBIXHWVOFVVNLN-JVCJPLAKSA-N 288.416 3.177 30 1 CGEF COC(=O)c1cccc2nc(-c3ccc(C)c(C#N)c3)[nH]c12 587189145 YWFVLGIKMYKZIA-UHFFFAOYSA-N 291.310 3.197 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2c(Cl)cncc2[nH]1 587158280 VVOIYTQXOVAFQS-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF N#Cc1cccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12 587090392 PVDPMNUGZCFUSN-SECBINFHSA-N 277.608 3.358 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(O)c1C=O 587899301 AVQRHPZWNVOYON-UHFFFAOYSA-N 286.714 3.267 30 1 CGEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC#N)N1 587731204 HVNAZUQDLZSBDH-ISVAXAHUSA-N 297.171 3.251 30 1 CGEF C=C(C)CC[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963031868 OWQAAAVLMBQFSP-SCLBCKFNSA-N 284.403 3.311 30 1 CGEF C[C@@]1(c2ccccc2)OC(/C=C/c2ccccn2)=CC1=O 13859 WHHHTVCAAVPOOB-ZGKFYVQTSA-N 277.323 3.493 30 1 CGEF CC(=O)/C(=N\c1cccc(C)c1)NNc1ccccc1 13473600 VEOLWTKDJQXIEO-UHFFFAOYSA-N 267.332 3.231 30 1 CGEF C=CCN1CC[C@]2(c3cccc(O)c3)CC=CC[C@H]2C1 13650194 OEKDYIGSFZFXNK-WMZOPIPTSA-N 269.388 3.488 30 1 CGEF C=CCc1cc(N)c(O)c(-c2cc(N)c(O)c(CC=C)c2)c1 1857575077 WTFIXABZINMWCH-UHFFFAOYSA-N 296.370 3.386 30 1 CGEF COC(=O)C1=C(c2ccccc2)c2cc(C)ccc2C1=O 26730276 VAUABAYRYDHFCU-UHFFFAOYSA-N 278.307 3.166 30 1 CGEF CN(C)C[C@H]1C[C@@H]1c1cccc2cc(C#N)ccc12 28960319 UOTMBQUAJZORIE-PBHICJAKSA-N 250.345 3.377 30 1 CGEF Fc1cccc(/N=C(\S)c2ccccn2)c1F 27077585 SGVLECQITXSMKC-UHFFFAOYSA-N 250.273 3.368 30 1 CGEF C=C1C[C@@](COc2ccccc2)(c2ccccc2)OC1=O 26674855 UWEIOMYGRCQNBJ-GOSISDBHSA-N 280.323 3.464 30 1 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C[C@@]2(C)O 45255305 PBLRRGSQVHWSFP-GOSISDBHSA-N 280.371 3.453 30 1 CGEF C=C[C@@H]1CC(=O)c2cc(Cl)ccc2N1C(=O)OC 40380010 OKZHICDNMKTGKC-SECBINFHSA-N 265.696 3.054 30 1 CGEF C=C(C)[C@H](CC=C(C)C)CC1=C(O)C(=O)C(OC)=CC1=O 85991599 XVWGVTVQZLVSRE-GFCCVEGCSA-N 290.359 3.419 30 1 CGEF N#Cc1c(N2CC[C@H]3CCCC[C@H]3C2)[nH]c2cccnc12 299808967 DUWJBFMBUZVNMB-OLZOCXBDSA-N 280.375 3.451 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c[nH]c1=N 587902751 ACKNSGZVWUZKFQ-UHFFFAOYSA-N 293.153 3.209 30 1 CGEF O=[N+]([O-])c1ccc2sc(/C=N/c3cnccn3)cc2c1 1864518 QBHJVBZLEBCLGX-FRKPEAEDSA-N 284.300 3.350 30 1 CGEF C=C(C)n1c(=O)n(C(=O)CCCC)c2ccccc21 103219602 JKUFVJVZYRHDPV-UHFFFAOYSA-N 258.321 3.124 30 1 CGEF CCC[C@H](O)C=CC=CC#CC=C[C@@H](CC)OC(C)=O 2356537392 QUJPNYSVSVOAMS-DLBZAZTESA-N 276.376 3.161 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CC[C@@H](C(C)C)C[C@]12OC(C)=O 2356791062 GIZKKCZWNXSGTP-QZWWFDLISA-N 280.408 3.462 30 1 CGEF CC1=C/C(=C\c2cccs2)C(=O)[C@](C)(O)C12CC2 25981167 IGBMZFONULZMTP-MARXPDLDSA-N 260.358 3.192 30 1 CGEF CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1 95585338 CZWUYUYQOZHEAK-INIZCTEOSA-N 272.392 3.063 30 1 CGEF COc1ccc(Cl)cc1C#CCc1ccc(F)nc1 587917147 APQKCEHVBNMEMW-UHFFFAOYSA-N 275.710 3.477 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(C)n1 587910763 RDQSBASBJVZIOU-UHFFFAOYSA-N 257.720 3.452 30 1 CGEF Brc1cncc2nc(C#Cc3ccccc3)[nH]c12 587952884 BOQXWJHZADOIGL-UHFFFAOYSA-N 298.143 3.120 30 1 CGEF Cc1cccc2nc(N/N=C/c3ccncc3)sc12 1772621075 PTDLFHVAQKGLAC-CXUHLZMHSA-N 268.345 3.446 30 1 CGEF CC(=O)C=CC[C@@](C)(O)C=C[C@@H](CCC(C)=O)C(C)C 2356418735 UQIXIMAQJBFLTP-IAGOWNOFSA-N 280.408 3.470 30 1 CGEF N#Cc1ccc(Cn2cc(C3CCCCC3)nn2)cc1 72181571 UPCPKGPZKQSQTP-UHFFFAOYSA-N 266.348 3.246 30 1 CGEF O=C1/C(=C/c2ccccc2)CC[C@H]1CN1CCCC1 36450123 GLLDPMXHLIGMKA-STTHAQSSSA-N 255.361 3.145 30 1 CGEF CC(C)COc1ncccc1/C(=N/O)N1[C@@H](C)CC[C@H]1C 72101435 QEKSLLACGSAZBS-LBLRVHHUSA-N 291.395 3.125 30 1 CGEF CC(/C=C/c1ccc(Cl)cc1)=N\O[C@H](C)C(=O)O 49784970 AHOGHXYQZASXQT-CELUIOIHSA-N 267.712 3.219 30 1 CGEF COc1cc(/C=C\C(=O)/C=C\c2ccc(O)cc2)ccc1O 85852517 QVRYUUYYIWAQHV-AVWDGMTFSA-N 296.322 3.402 30 1 CGEF endogenous,in-man C=CCc1cccc2nc([C@@H](C)n3cc([N+](=O)[O-])cn3)[nH]c12 587276552 LUFYWCYXRQZYRV-SNVBAGLBSA-N 297.318 3.005 30 1 CGEF CCn1cc(-c2[nH]c3cccc(F)c3c2C#N)c(C)n1 587636064 PRLWBPDOEQNZBO-UHFFFAOYSA-N 268.295 3.371 30 1 CGEF Cc1noc(C/C=N/c2ccc(F)cc2F)c1[N+](=O)[O-] 3181116 IIZBIMBSDZLRKZ-PJQLUOCWSA-N 281.218 3.114 30 1 CGEF COc1cccc(C(=O)[C@@H]2O[C@H]2c2ccc(F)cc2)c1 1772584293 DWKWJVMGTDWFLE-HOTGVXAUSA-N 272.275 3.157 30 1 CGEF CCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O 1772624568 FXQGGQUWZHGTKD-GFCCVEGCSA-N 268.353 3.454 30 1 CGEF C=C[C@@](C)(O)CC/C=C(\C)COC(=O)CC(C)C 15120345 KJYMNPLQWSOOKV-XETPBLJFSA-N 254.370 3.239 30 1 CGEF C#C[C@H](O)[C@@]1(C)CC[C@@H]2c3ccc(O)cc3CC[C@@H]2C1 200881116 PGUHDYUGHBUNJJ-QCSYZSNVSA-N 270.372 3.223 30 1 CGEF Cc1ccc(/C=N/Nc2ncnc3ccccc23)cc1 28528038 DEGFNJYIUXCWLQ-VXLYETTFSA-N 262.316 3.384 30 1 CGEF C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12 26579963 WWVGOVDLTMQAQT-OIDVLUPKSA-N 286.371 3.057 30 1 CGEF CCOP(=O)(N=C1SC[C@H](C)S1)OCC 2356308330 LTQSAUHRSCMPLD-ZETCQYMHSA-N 269.328 3.392 30 1 CGEF C=C(C)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)[C@H]1OC(C)=O 2356495718 BXCVGFDVZMQCBA-WGGXSYPISA-N 276.376 3.446 30 1 CGEF CC(=O)C=Cc1ccccc1CCCCCC(=O)O 2356715572 LIQKTQMCDRLBJR-UHFFFAOYSA-N 260.333 3.476 30 1 CGEF COc1ccc(/C=C/C(=O)c2ccc3c(c2O)OCO3)cc1 34173340 ZVUQLNXCXBXNDI-XBXARRHUSA-N 298.294 3.026 30 1 CGEF Cc1nc(C#Cc2ccc(OC(C)C)nc2)cs1 43152994 SVXRTYFBOFCWFK-UHFFFAOYSA-N 258.346 3.034 30 1 CGEF C=C(C(=O)O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCCC(=C)[C@H]2C1 238782426 XWMQVMSNUBGDNJ-IVSAIRAKSA-N 292.375 3.332 30 1 CGEF FC(F)(F)c1ccccc1/C=N/O[C@@H]1CN2CCC1CC2 95589060 RGSDOTDOOLQAIP-MRGVZLDZSA-N 298.308 3.150 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C#Cc1ccccc1)O2 587403433 MCTRGPJNHAYLTF-LJQANCHMSA-N 291.350 3.353 30 1 CGEF COc1ccccc1-c1[nH]c2c(C(=O)O)cccc2c1C#N 587638824 WAEYYMHXTYAZSQ-UHFFFAOYSA-N 292.294 3.413 30 1 CGEF COc1cccc(/C=N/c2cccc(C(=O)O)c2C)c1 1857642977 XSNMISZSULHTAT-LICLKQGHSA-N 269.300 3.452 30 1 CGEF C=CC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3 27428799 BXVRBVRWCCGRRI-JUCPXWHTSA-N 292.375 3.020 30 1 CGEF O=C1C(Nc2ccc(Cl)cc2)=CC(=O)c2ncccc21 26497554 VHZBKFYYKSNHAL-UHFFFAOYSA-N 284.702 3.110 30 1 CGEF C=C[C@@]1(C)C[C@@H](O)[C@](OC(C)=O)(C(C)C)C[C@@H]1C(=C)C 32296167 MAEYHNLIMUMZET-WCXIOVBPSA-N 280.408 3.484 30 1 CGEF biogenic,in-vitro C[C@@H]1Oc2ccc(C#N)cc2N(Cc2cccc(F)c2)C1=O 61907188 DZPMVGUWGKTCQC-NSHDSACASA-N 296.301 3.011 30 3 CGEF CCCCCCCCCn1cc2c(N)ncnc2n1 34633670 JSEZJCXBVBSVHE-UHFFFAOYSA-N 261.373 3.159 30 1 CGEF Fc1cc(/N=C/c2ccccc2)ccc1N1CCOCC1 299866090 OJAPCZYSQOONMZ-CPNJWEJPSA-N 284.334 3.413 30 1 CGEF N#Cc1ccc(OCc2nc3ccc(Cl)nc3[nH]2)cc1 587191117 PAOLWJWOWJQFJB-UHFFFAOYSA-N 284.706 3.062 30 1 CGEF COC1(C(=O)c2coc3cc(C#N)ccc23)CCCC1 587277916 AVFXUMWLHHYCIQ-UHFFFAOYSA-N 269.300 3.446 30 1 CGEF CO/C(=N/C1CCCC1)[C@H](O)c1c[nH]c2ccccc12 102549651 RACJGTVHLBUZGH-FWWJWKNHSA-N 272.348 3.189 30 3 CGEF CC(C)C=C[C@H]1O[C@]1(C)C1CCC(C)(NC=O)CC1 2356492754 CJVHVFJLELPPSK-GYTBAZASSA-N 265.397 3.051 30 1 CGEF CC=CC#CC#CC=CC=CC=CC(=O)NCCC(C)C 2356510815 MUWVVXZTDXINSN-UHFFFAOYSA-N 281.399 3.400 30 1 CGEF O=c1c2ccccc2sn1/N=C/c1ccccc1F 38328526 IVOMYAGDKSALLS-CXUHLZMHSA-N 272.304 3.084 30 1 CGEF Cc1s/c(=N\N=C\c2ccncc2)[nH]c1-c1ccccc1 41213134 XQCPJPSRSYMZGT-WOJGMQOQSA-N 294.383 3.381 30 1 CGEF Cc1cccc2nnc3c4ccccc4c(C#N)n3c12 148416040 OALOBKUCZLQQOI-UHFFFAOYSA-N 258.284 3.216 30 1 CGEF CCn1nc(C#Cc2cc(Cl)ccc2OC)cc1C 587912879 AKSNBVTUBWFJFH-UHFFFAOYSA-N 274.751 3.273 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3ccc(CO)cc3[nH]2)cc1 587964889 DTZBIQCKMAFJGV-CMDGGOBGSA-N 292.338 3.260 30 1 CGEF N#CC[C@]1(C(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587510176 ZNVCFQFQJVFPKA-MRXNPFEDSA-N 291.297 3.448 30 1 CGEF N#Cc1ccccc1Sc1cccc(N)c1C#N 5933866 HZXBXUYNSPXXOH-UHFFFAOYSA-N 251.314 3.163 30 1 CGEF in-vivo Cc1ccc2nc(C)cc(NN/C=C3\C=CC=CC3=O)c2c1 13124071 UPEHYRIQCOYTAB-SDNWHVSQSA-N 291.354 3.347 30 3 CGEF CC(C)=CC(=O)c1nc(C)c(C(=O)CC(C)C)nc1C 13378111 WRNIQRRANUOIIZ-UHFFFAOYSA-N 274.364 3.471 30 1 CGEF C[C@@H](C(=O)O)c1ccc(C[C@H]2CCC/C2=N/O)cc1 101238148 VCLMVNTWRRBQPX-CFYVWQISSA-N 261.321 3.048 30 1 CGEF CC(C)CN/C(=N\O)c1cccnc1Oc1ccccc1 72183590 CZDRZPNPIPLAJR-UHFFFAOYSA-N 285.347 3.255 30 1 CGEF CNc1nc(-c2cccc(/N=C(\C)O)c2)cn2ccnc12 74387772 MGADDBOLINLRDD-UHFFFAOYSA-N 281.319 3.046 30 1 CGEF C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12 95596666 BGKWXWITXXDDOF-UHFFFAOYSA-N 278.263 3.485 30 1 CGEF CCCCCC/C=C/c1ccc2c(O)nc(O)nc2n1 587560826 HGHXGUDWLYVKQE-BQYQJAHWSA-N 273.336 3.420 30 1 CGEF CCn1cc(C(=O)c2coc3cc(C#N)ccc23)c(C)n1 587279080 ZGSAVMQYXFAKGN-UHFFFAOYSA-N 279.299 3.060 30 1 CGEF C[C@@]12CCCC(=O)[C@@H]1CCC(=Cc1ccco1)C2=O 1857626420 GOUKRNDHUMHFTR-XJKSGUPXSA-N 258.317 3.401 30 1 CGEF C=CC(C)(C)[C@H]1c2occc2C(OC)=C2C=CC(=O)O[C@H]21 2356401407 CRBIQVBSZSXRGV-XJKSGUPXSA-N 286.327 3.428 30 1 CGEF O=C1C2=C3C4=C(C=CC(=O)[C@@H]4C=C2)C=C[C@H]3c2ccccc21 2356696375 WRMKFXHNZVCYSC-ZFWWWQNUSA-N 284.314 3.454 30 1 CGEF C[C@H](C=O)CC[C@H](N)CCCCCCC/C=C/C(=O)O 85510544 YLDRLYAELXSDTC-AZHOBDGFSA-N 283.412 3.300 30 1 CGEF biogenic,in-vitro CN1C[C@@H](CC#N)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21 5599956 LBMFWYCMCHRLBU-HZUKXOBISA-N 265.360 3.042 30 1 CGEF COc1ccc2[nH]cc/c(=N\N=C/c3cccc(F)c3)c2c1 64622090 QOWWJODALVSKOM-JAIQZWGSSA-N 295.317 3.250 30 1 CGEF C[C@]1(CO)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 36088171 XCQZFNGICWIWML-VDNDLQMASA-N 260.377 3.267 30 1 CGEF CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1 71294237 YHAUZLJCBAELMT-QGZVFWFLSA-N 296.370 3.296 30 1 CGEF CCCCCCCCCCCC(=O)OC[N+]1=CN(C)CC1 43394250 QWLXHIZDXMLOSO-UHFFFAOYSA-N 297.463 3.394 30 1 CGEF N#C[C@H](C(=O)c1ccco1)[C@H]1Nc2ccccc2S1 87613133 IYBLECWMWSVMMO-OTYXRUKQSA-N 270.313 3.146 30 1 CGEF C=CC1=C2COC3=CC(=O)C=CC3=C2Nc2ccc(O)cc21 135642045 IQTGZSIQDWJUBU-UHFFFAOYSA-N 291.306 3.064 30 1 CGEF in-vivo C=COC(=O)N1c2cccc(C)c2C(=O)C[C@@H]1C=C 40865829 LYRVCPZGKSQOOF-NSHDSACASA-N 257.289 3.223 30 1 CGEF O=C(O)CCc1ccc(C#Cc2ccccc2)c(F)c1 96270400 MUDSEPRETBBUHX-UHFFFAOYSA-N 268.287 3.243 30 1 CGEF C/C=C/C#CC#C/C=C/C=C/CCCCOC(C)=O 238737624 BKABLXPQLXVJQL-VIGTXSPVSA-N 256.345 3.415 30 1 CGEF C[C@@H]1CC(=O)c2cc(C#Cc3ccccc3)cnc2C1 96274160 OOQZHWDNDNVALU-ZDUSSCGKSA-N 261.324 3.246 30 1 CGEF C#CCC1(c2nc3ccc(C(=N)N)cc3[nH]2)CCCCC1 586877920 WQTYYDHBGIUQAL-UHFFFAOYSA-N 280.375 3.072 30 1 CGEF C=C(C#Cc1cc(Cl)ccc1OC)CN1CCCC1 587899238 YETLMGPCNDUXFF-UHFFFAOYSA-N 275.779 3.352 30 1 CGEF CC[C@@H](C)CNc1nc(C#N)nc2c1ncn2C1CCCC1 28965062 ZTSOFSLXLDHJPG-LLVKDONJSA-N 298.394 3.271 30 1 CGEF CC#CC#CCCC=CC=CC(=O)NC[C@H](C)CC 2356462002 BILULZPLQWTTIT-MRXNPFEDSA-N 257.377 3.068 30 1 CGEF CCCCCCCCC=CC#CC#CC(=O)CCO 2356629041 PESCWEPVCFEBQS-UHFFFAOYSA-N 260.377 3.252 30 1 CGEF CCCN/C(=N\O)c1cccnc1Oc1ccccc1 72184773 MCBOOYAFGCIMGH-UHFFFAOYSA-N 271.320 3.009 30 1 CGEF N#Cc1ccc(Nc2c(N)oc3cnccc23)cc1 1857772503 JFVFFHFEVGGPRC-UHFFFAOYSA-N 250.261 3.025 30 1 CGEF COC(=O)[C@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169372808 JFPRTDXRHXOBRN-HZCDGDGTSA-N 288.387 3.447 30 1 CGEF O=C(O)c1cccc(C[C@H](CCCCCS)C(=O)O)c1 13686623 NRVMKTGLHJQAST-LBPRGKRZSA-N 296.388 3.118 30 1 CGEF C=CCN1C(=O)/C(=C/c2ccco2)N=C1SC/C=C/C 6004101 VBPGFSQVLVYBNJ-CMSYKNKYSA-N 288.372 3.314 30 1 CGEF C=C[C@@H](O)c1ccc(OCc2ccccc2)c(O)c1 103255906 ZSRYMRQSCMMDME-CQSZACIVSA-N 256.301 3.191 30 1 CGEF CC=CC#CC#CC=CC=CC=CC(=O)NCC(C)C 2356499160 WPEQVXWZTNLDRM-UHFFFAOYSA-N 267.372 3.010 30 1 CGEF O=C1C(O)=Cc2c[nH]c(=O)c3ccc(-c4ccccc4)c1c23 85994793 WXUYMGPIFNIJKX-UHFFFAOYSA-N 289.290 3.290 30 1 CGEF O=C(/C=C/c1cccc(O)c1)/C=C/c1cccc(O)c1O 167796817 HMJNXLZFJFAKDA-FIFLTTCUSA-N 282.295 3.099 30 1 CGEF C#C[C@]1(O)CC[C@@H]([C@@H]2CCc3cc(O)ccc3C2)C1(C)C 28255972 HOIXFEOLLXNKQH-AYBZRNKSSA-N 284.399 3.298 30 1 CGEF CC=CCCC[C@H](C)C(=O)C1=C(O)C(=CC)N(C)C1=O 2356596509 MOKIQVYWTLVJCE-NSHDSACASA-N 277.364 3.126 30 1 CGEF N=C(N)N/N=C(/C=C/c1ccccc1)c1ccc(Cl)cc1 31648625 WHQIJYLRTSWYMJ-CYGOCIAXSA-N 298.777 3.241 30 1 CGEF CC(=O)OC(/C=C/c1ccccc1)=C1C(=O)C(C)=C(C)C1=O 43543954 NHSXHBZASODDIC-MDZDMXLPSA-N 296.322 3.005 30 1 CGEF COc1ccc(Cl)cc1C#CC/C(C)=C\C(=O)O 587897945 BBKVPLRDWDLEAZ-NTMALXAHSA-N 264.708 3.121 30 1 CGEF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)C#N)CC2=O 587470311 RYFVCHUBFPRKOL-QFYYESIMSA-N 273.332 3.228 30 1 CGEF COc1cc2c3c(c1)O[C@H](CCC#CC1CC1)[C@@H](C2)C3=O 587445491 KDVSUNJQZWPBER-HUUCEWRRSA-N 282.339 3.005 30 1 CGEF COCCN=C(C=C1C=Cc2ccccc2N1C)SC 1857540839 QSUIHOOEGFXGSH-UHFFFAOYSA-N 288.416 3.441 30 1 CGEF Fc1cccc(F)c1C#Cc1ccc2cncnc2c1 1857649724 GJXJWYLFLYIJJX-UHFFFAOYSA-N 266.250 3.308 30 1 CGEF Nc1ccnc2cc(C#Cc3c(F)cccc3F)ccc12 1857770109 CWUSFTYDLGGYKO-UHFFFAOYSA-N 280.277 3.495 30 1 CGEF CC1(C)C=CCC(C(=O)O)=CCC[C@@]2(C)O[C@H]2C1 2356608560 BPOCNJAJEFEHFQ-SWLSCSKDSA-N 250.338 3.311 30 1 CGEF COc1cc2[nH]c(-c3ccc(F)cc3C#N)nc2cc1F 587158583 OSHYVQWRSQREFC-UHFFFAOYSA-N 285.253 3.388 30 1 CGEF COc1ccc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2n1 587966846 YNEBIWHLEACTFY-HJWRWDBZSA-N 293.326 3.171 30 1 CGEF C=C[C@H](c1ccccc1)[C@@H]1C(=O)CC2(CCCC2)OC1=O 13760358 XOYHXRXUIIUSDD-GDBMZVCRSA-N 284.355 3.401 30 1 CGEF C[C@@H](CON=C1c2ccccc2-c2ccccc21)C(=O)O 53682981 ZHFDVDMCVXUGGF-NSHDSACASA-N 281.311 3.157 30 1 CGEF in-vivo C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)nc1 103180948 ZUFRECCMZPLPLV-MWLCHTKSSA-N 279.771 3.098 30 1 CGEF Cc1nccc2[nH]c([C@@H](C)Oc3ccc(C#N)cc3)nc12 587189550 DLSCUONGOURHAA-LLVKDONJSA-N 278.315 3.278 30 1 CGEF C=CC[N@@+]1(C)CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 1857753298 PMYSYHMWAMPMFU-PZGXJPJSSA-O 272.412 3.247 30 1 CGEF O=C1C=Cc2c(Br)sc(Br)c21 1864353 OQUIRJRSMXEUAH-UHFFFAOYSA-N 293.967 3.483 30 1 CGEF Cc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1 59305759 KVMOXTSUFAANPE-UHFFFAOYSA-N 264.280 3.337 30 1 CGEF COC(=O)C[C@H]1CC=CC(=O)C1=C(O)C=Cc1ccccc1 2356532143 HAXYQNFQUDHACW-CQSZACIVSA-N 298.338 3.220 30 1 CGEF C=C(C(=O)OC)[C@@H]1CC=C(CCC(C)=O)[C@H](C)CC1 2356622616 JZZHOKITGPASIG-ABAIWWIYSA-N 264.365 3.447 30 1 CGEF Cc1cccc2c1CC=C1C(=O)c3ccoc3C(=O)[C@@H]12 70454963 DJMALQCCBDFAES-CQSZACIVSA-N 264.280 3.233 30 1 CGEF biogenic,in-vitro O=C1C(C[n+]2ccccc2)=Cc2cccc3cccc1c23 143382996 OXVUQXFIPIHVBP-UHFFFAOYSA-N 272.327 3.407 30 1 CGEF C=C1CCC=C(C)C(=O)[C@H](OC(C)=O)[C@@H]2[C@H]1CC2(C)C 263638273 SXWKLEULMBLXJM-OFQRWUPVSA-N 276.376 3.446 30 1 CGEF FC(F)C(F)(F)c1nc2cc(C(F)(F)F)ncc2[nH]1 587088930 FPPXVPUKXVUPSE-UHFFFAOYSA-N 287.138 3.334 30 1 CGEF COc1ccc(Cl)cc1C#CCc1cccc(C#N)n1 587898283 IDMQOJFVJOABJE-UHFFFAOYSA-N 282.730 3.209 30 1 CGEF COc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1Cl 587189163 ZOVRMSSSQJMVSN-UHFFFAOYSA-N 299.717 3.469 30 1 CGEF COc1ccc(/C=C/C(=O)c2cc(OC)nc(OC)c2)cc1 1857614248 LXEJUTLMTMIKSZ-RMKNXTFCSA-N 299.326 3.004 30 1 CGEF NC(=O)c1ccccc1/N=C/C=C(\O)c1ccccc1 101652876 FCEFMKSEZNRGQR-ODXRKRKHSA-N 266.300 3.087 30 1 CGEF C=C(C)c1ccc([C@@H]2C[C@@H]3CC[C@@H]([C@@H]2C(=O)OC)N3C)cc1 100779442 MJWJZYIEKUODDB-XLAORIBOSA-N 299.414 3.459 30 1 CGEF CCOC(=O)[C@H](C)c1cc(C)c(/N=C/N(C)C)c(C)c1 100803739 VPLFKIWDMMXGCH-VGSSETLESA-N 276.380 3.191 30 1 CGEF C=C1[C@H]2C[C@H]3N(CC[C@]34c3ccccc3N[C@@H]14)C[C@H]2CC 2356777067 MHEUHLQRJISMND-ACJWMLNOSA-N 280.415 3.409 30 1 CGEF O=C(O)c1ccccc1C[C@H](CCCCCS)C(=O)O 34803318 MLFBNUWBZSWDEZ-LBPRGKRZSA-N 296.388 3.118 30 1 CGEF in-vivo CCCCCCC[C@@H](O)/C=C/C#CC#C[C@@H](O)CC 85832011 VPAZVTJVMAHSHH-XYXDXOEKSA-N 262.393 3.042 30 1 CGEF C=C(C)[C@H](O)CC/C(=C/C(=O)O)CCC=C(C)C 238757556 MXNLIUDWXZYNJJ-JWAFFJSPSA-N 252.354 3.461 30 1 CGEF C=C(C)C#Cc1c(O)cc(CC=C(C)C)c(O)c1C(=O)O 95910641 FAWGSDFLHWQPQY-UHFFFAOYSA-N 286.327 3.232 30 1 CGEF biogenic,in-vitro C[N@+]1(CC(=O)c2ccc(F)cc2)CCc2ccccc2C1 248057172 SQAGTIYYVJQEIO-FQEVSTJZSA-N 284.354 3.211 30 1 CGEF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587964205 ZZFPOARTZNKZDC-PSASIEDQSA-N 287.750 3.246 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(CO)oc1C 587903580 KGBCFJVKQJLANO-UHFFFAOYSA-N 276.719 3.142 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(S)nc1 587918718 GIVNWKBMQVYACM-UHFFFAOYSA-N 275.760 3.432 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](C#N)c1cccs1)O2 587411506 CSMHQSWLYKDEDC-BXUZGUMPSA-N 298.367 3.280 30 1 CGEF C[C@@H](C#N)c1cccc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)c1 587187430 GMBDWJGFUUJWRK-VIFPVBQESA-N 293.286 3.160 30 1 CGEF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H]1C#N)CC2=O 587470657 VSMVHCBOLBOOJA-DIFFPNOSSA-N 285.343 3.372 30 1 CGEF COc1ccc2c(N/N=C/c3cccnc3)ccnc2c1 45202279 SSIYLSLDYOKJLM-YBFXNURJSA-N 278.315 3.084 30 1 CGEF CCCCCCCCOC(=O)/C=C/c1cc(=O)c(O)co1 49867332 FKWZZLDSDNAXPW-CMDGGOBGSA-N 294.347 3.262 30 1 CGEF C/C=C\C#CC#C/C=C\C=C/C=C/C(=O)NCCC(C)C 238775560 MUWVVXZTDXINSN-JIWXWIBYSA-N 281.399 3.400 30 1 CGEF C=CCCCCCCC/C(C(=O)O)=C(\C)C(=O)O 95596911 GXVRICINRLHMKJ-QXMHVHEDSA-N 254.326 3.389 30 1 CGEF N#Cc1ccccc1SCc1nc2ccc(O)cc2[nH]1 586964964 PAHYETYEEKJKDL-UHFFFAOYSA-N 281.340 3.432 30 1 CGEF CCCCCCCCC1=C2N=c3ccccc3=C2CCN1 100588351 KBOVNAIPBZDAOI-UHFFFAOYSA-N 282.431 3.426 30 3 CGEF CC(C)=C/C(C)=N\Nc1ccc(-n2cccc2)nn1 27715285 YIAUPXWMXZPCNZ-QINSGFPZSA-N 255.325 3.021 30 1 CGEF C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/[C@H](OC(C)=O)[C@H]12 33831403 ORJVLIMAQARNOU-WWZSUEDGSA-N 290.359 3.092 30 1 CGEF in-vitro C=C[C@H](O)C#CC#CCC[C@H](O)CCCCCCC 70451015 IDVAIKQEWDUHIJ-DLBZAZTESA-N 262.393 3.042 30 1 CGEF biogenic,in-vitro C=CCc1cccc2nc(-c3cc(N)c(N)cc3F)[nH]c12 587137163 QYYLUDJQDDYTJV-UHFFFAOYSA-N 282.322 3.262 30 1 CGEF O=C1C=C(Nc2ccc(Cl)cc2)C(=O)c2scnc21 6535922 GSLXUSPMZPNUBT-UHFFFAOYSA-N 290.731 3.172 30 1 CGEF O=C1C=C/C(=C\Nc2ccc3ncccc3c2)C(O)=C1 100429676 AEXRSJFJNFZMQD-ZRDIBKRKSA-N 264.284 3.111 30 3 CGEF C=C(C)c1ccc([C@H]2C[C@@H]3CC[C@@H]([C@H]2C(=O)OC)N3C)cc1 194852155 MJWJZYIEKUODDB-MHORFTMASA-N 299.414 3.459 30 1 CGEF CCCCCCCCCC[C@@H]1O[C@]2(C=CC(=O)O2)[C@H]1O 205266465 AEEYJFJPOLFDCE-BPUTZDHNSA-N 282.380 3.086 30 1 CGEF CCc1cc2c(=O)n(/N=C/c3ccccc3)c(C)nc2s1 1857563861 LGKPZISTBRYLHV-LICLKQGHSA-N 297.383 3.211 30 1 CGEF C[C@H](N/N=C(\S)N(C)C1CCCCC1)c1ccccn1 27309713 OSBQYUWNOCREFO-LBPRGKRZSA-N 292.452 3.198 30 1 CGEF CCNCCN=C1c2ccccc2CCc2ccccc21 27088383 ZRCMFDMEFJATEP-UHFFFAOYSA-N 278.399 3.232 30 1 CGEF O=C1C=C[C@@]2(C=C1Cl)OC[C@@H](c1ccc(Cl)cc1)O2 96916767 AKZHRZUIBCUOSK-UONOGXRCSA-N 297.137 3.386 30 1 CGEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ncccn1 299832911 MHMQTYKFLPBZEM-LBPRGKRZSA-N 298.367 3.485 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C=O)cc1C 587908426 VIAOJFPCQSTINB-UHFFFAOYSA-N 285.730 3.264 30 1 CGEF C=C[C@H](O)[C@H](O)C=CC=CC=C[C@@H](C)[C@@H](C)C=CC 2356341372 MPGRCXRDQITIIJ-VVLHAWIVSA-N 262.393 3.411 30 1 CGEF C=C(C)CN1Cc2cccc3[nH]c(=S)n(c23)C[C@H]1C 26260702 NQNUYBZRXOZDAN-LLVKDONJSA-N 273.405 3.479 30 1 CGEF O=C1ON=C(c2cccs2)/C1=C/c1ccc(F)cc1 34800391 IBBLNEBQSCLKBW-FLIBITNWSA-N 273.288 3.232 30 1 CGEF Fc1ccc(/C=N/N=c2\cc[nH]c3ccccc23)cc1 45324198 HGWXYWKZPGGNOT-YBFXNURJSA-N 265.291 3.242 30 1 CGEF N#Cc1ccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)cc1 261106317 HMZQULPVMKITSP-BFYDXBDKSA-N 293.345 3.367 30 1 CGEF in-vivo N#Cc1cccc2nc3cccc(Br)c3nc12 1772577095 QQBKKGHWRZQJCZ-UHFFFAOYSA-N 284.116 3.417 30 1 CGEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1C[C@H](O)C2 2356517783 UNOWSJZQIMOKOA-PYTCMNEWSA-N 274.404 3.489 30 1 CGEF C=C1OC(=O)C(=CCCCCCCCCC)[C@H]1O 2356560745 DGQLNLBCBMJWPH-AWEZNQCLSA-N 252.354 3.485 30 1 CGEF CCCCCCCCCCCCC[C@@H](O)[C@H]1O[C@H]1C(N)=O 43397081 KAFCGPFRECKQJK-BZUAXINKSA-N 299.455 3.301 30 1 CGEF CC(=O)C1=C(C)N=C(C)[C@H](C(C)=O)[C@@H]1c1cccs1 136270332 JFXHIEJFYFHCNP-HIFRSBDPSA-N 275.373 3.374 30 1 CGEF CCc1n[nH]c(CC)c1Oc1cc(F)cc(C#N)c1 45288565 XMJDLRPDWKJCIJ-UHFFFAOYSA-N 259.284 3.338 30 1 CGEF Fc1cc2nc(C#Cc3ccccc3)[nH]c2c(F)c1F 587953780 UAJGGMCEXPBXKZ-UHFFFAOYSA-N 272.229 3.380 30 1 CGEF C=C(CO)[C@@H]1CCC(C)=C([C@@H](C)CCC(=O)O)C1 2356337195 RYQNGHWRMOMJPK-WCQYABFASA-N 252.354 3.152 30 1 CGEF C[C@@H]1[C@H]2C[C@H](C[C@]2(O)C#Cc2ccccc2)C1(C)C 4126234 IALXVCOWTNLGMF-GFOCRRMGSA-N 254.373 3.471 30 1 CGEF C=CC(=O)C#CC#C[C@H](O)/C=C\CCCCCCC 85831677 STNWZOBISHHDCD-OOXMNIKJSA-N 258.361 3.026 30 1 CGEF endogenous,in-man C/C=C\C#CC#C/C=C\C=C/CCCCOC(C)=O 238779108 BKABLXPQLXVJQL-FKOOERBOSA-N 256.345 3.415 30 1 CGEF C=C1CC/C=C(/C)C(=O)[C@H](OC(C)=O)[C@H]2[C@@H]1CC2(C)C 95099045 SXWKLEULMBLXJM-NSMQOXOPSA-N 276.376 3.446 30 1 CGEF biogenic,in-vitro C#CCC1(c2nc3ccc(C)nc3[nH]2)CCCCC1 586878457 HTNCXQLNKRBWNI-UHFFFAOYSA-N 253.349 3.492 30 1 CGEF N#Cc1ccc(OCc2nc3cc(F)cc(F)c3[nH]2)cc1 587189546 CVKGMZAXCNJKDN-UHFFFAOYSA-N 285.253 3.292 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc2ncoc12 587911273 BZCMPAVLNGZWPN-UHFFFAOYSA-N 284.702 3.285 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](C#N)c1ccccc1)O2 587387972 XWDSZLRCOWLTJZ-WMLDXEAASA-N 292.338 3.218 30 1 CGEF C/C(=C\C(=O)c1ccc(Cl)c(Cl)c1)C(=O)O 22274 QJGKRECKVHPZFV-GQCTYLIASA-N 259.088 3.207 30 1 CGEF CCC[C@H]1OCc2c(/C=C/C(C)=O)cnc(C)c2O1 1857656554 QGCOCCHXHYYDOJ-UZYOAWRESA-N 261.321 3.027 30 1 CGEF C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1ccncc1 4866178 MZISCFVURKJKCP-UFWORHAWSA-N 295.371 3.021 30 3 CGEF CCOC(=O)Nc1sc2c(c1C#N)C[C@@H](C)CC2 6040884 SKEPCWKFHZFMHJ-QMMMGPOBSA-N 264.350 3.313 30 1 CGEF C=C(C)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@]1(C)O)[C@]2(C)O 2356439126 FPFMUCXBJAQOOM-GCQFEJBASA-N 264.409 3.137 30 1 CGEF C=CC[C@@H]1C[C@H](C)C[C@@H](C)[C@@H]1c1c(O)ccn(O)c1=O 2356696739 ODZUXMMBQCCYKG-BYNQJWBRSA-N 277.364 3.133 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@H]3CO[C@@]32C1 238741915 DHHWANTTZXTHDK-GBOPCIDUSA-N 250.338 3.003 30 1 CGEF N#CCC(=O)N1c2ccccc2Oc2ccccc21 653699910 MLDWSESWKKCSNU-UHFFFAOYSA-N 250.257 3.371 30 1 CGEF COc1ccc(Cl)cc1C#CCc1cc(C#N)ccn1 587899049 XYJQKRHQZQHJIP-UHFFFAOYSA-N 282.730 3.209 30 1 CGEF C#C/C=C/[C@@H]1[C@@H](O)CCC[C@]12CCC[C@@H](CCCC#C)N2 14439849 CMFZDHBDAODUDL-PBLAHRRRSA-N 285.431 3.021 30 1 CGEF CC(C)c1[nH]nc2c1[C@@H](Cc1ccccc1)[C@@H](C#N)C(=N)O2 169690850 KLZSPECAEOYXMH-QWHCGFSZSA-N 294.358 3.369 30 1 CGEF COc1ccc(NC2=C(C)C(=O)c3ccccc3C2=O)cc1 103138818 WPNNXXUKCCQBMF-UHFFFAOYSA-N 293.322 3.460 30 1 CGEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@H]1COC(C)=O 2356439211 IPVLWMYVEOQNBP-HWMZRRJGSA-N 280.408 3.319 30 1 CGEF C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1OC(C)=O 2356645514 TUBPIQOVVYECSB-PMPSAXMXSA-N 290.359 3.092 30 1 CGEF C=CC[C@@H](C)[C@@]12CCN[C@@H](Cc3ccc(O)cc31)[C@H]2C 254142601 FFZIDAYPZLTCSZ-COCCGSRQSA-N 271.404 3.396 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)ccn1 587913437 UUWLIALZGYSJBS-UHFFFAOYSA-N 257.720 3.452 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(C#Cc3ccccc3)nc2c1 587953035 DRSJFCNPLRAMSM-UHFFFAOYSA-N 277.714 3.488 30 1 CGEF C=CCCCCCCCC#CC#C[C@@H](O)CC(C)=O 14454580 XQKSZNVOIGULIK-QGZVFWFLSA-N 260.377 3.250 30 1 CGEF C=C(C)[C@H](O)Cc1c(O)c(C=O)cc2c1[nH]c1ccccc12 15272385 GEKIEZSVUGDIBH-MRXNPFEDSA-N 295.338 3.319 30 1 CGEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)C[C@H](OC(C)=O)C[C@@H]2C 2356328503 WPCVCYGPRDXBPB-UTNFCUCBSA-N 276.376 3.446 30 1 CGEF N#Cc1ccc(Nc2cc3c(cn2)ncn3CC2CC2)cc1 74388411 OMQILFZWYVLHLO-UHFFFAOYSA-N 289.342 3.457 30 3 CGEF CC(=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587190864 UARZYTRMZHMGFC-UHFFFAOYSA-N 293.326 3.316 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(NC=O)c1 587905091 KPWLTPNKHFNHQQ-UHFFFAOYSA-N 285.730 3.317 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(O)cnc1C 587903427 QTQBPXNMFOCWHB-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF CCOC(=O)C[C@H]1CCC(=O)/C1=C/C1CCCCC1 1857772585 HNZWFNVDWBHJIZ-PCRWRXJSSA-N 264.365 3.425 30 1 CGEF C/C(C(=O)c1ccc(O)cc1)=C(\C)C(=O)c1ccc(O)cc1 15222315 MEZXYSSUYJRMBP-QXMHVHEDSA-N 296.322 3.500 30 1 CGEF biogenic,in-vitro C=C[C@@H](C)N1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 100640257 UKEVPQXYIJDXEL-OBQMCUGOSA-N 271.404 3.491 30 1 CGEF O=C(O)C[C@H]1CC=CC(=O)/C1=C(O)/C=C/c1ccccc1 103241706 BNFPPODWHGSRBJ-JSGZRTKRSA-N 284.311 3.132 30 1 CGEF CCOc1ccccc1N=C1SCCCN1C 263592341 ACTKXAWDXJGKJW-UHFFFAOYSA-N 250.367 3.142 30 3 CGEF COc1ccc(Cl)cc1C#Cc1cccc2nccn12 587912404 HHEPLJCDDMWXPN-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)nc1C 587903475 SHGGELFWYVJVJV-UHFFFAOYSA-N 285.730 3.264 30 1 CGEF COc1ccnc(C#Cc2cc(Cl)ccc2OC)c1 587913161 IZKBPZPHNDOFNU-UHFFFAOYSA-N 273.719 3.152 30 1 CGEF CCCc1c(O)ccc2c1O[C@](C)(CCC#N)CC2=O 587469286 MXMGPTXZXZENDS-MRXNPFEDSA-N 273.332 3.372 30 1 CGEF COCCC/N=C\C1=C(O)C[C@@H](c2ccccc2)CC1=O 1779851101 CXSDZPHFBYOJGH-IIMQCXAKSA-N 287.359 3.053 30 1 CGEF C=C[C@H](c1ccccc1)[C@H]1C(=O)CC2(CCCC2)OC1=O 58655275 XOYHXRXUIIUSDD-ZBFHGGJFSA-N 284.355 3.401 30 1 CGEF C=C[C@@H](O)C#CC#CCC=CCCCCCCCCO 2356448769 ODKNULFBMLGPHW-GOSISDBHSA-N 274.404 3.209 30 1 CGEF C=C1CCC=C(OC)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O 2356636427 IBRCXFYYSQDOPL-CPUCHLNUSA-N 292.375 3.031 30 1 CGEF CCCCCCCC#CC#CC1=CC(=O)NCCC1 42835399 OBLFKWWWBVRLNJ-UHFFFAOYSA-N 257.377 3.190 30 1 CGEF CC(C)=CCC1=CC(=O)C2=C(OC(C)(C)CC2)C1=O 85965930 ITNAGTUHHLFRCK-UHFFFAOYSA-N 260.333 3.264 30 1 CGEF Cc1ccc2[nH]c(=O)c(/C=N/c3ccccc3O)cc2c1 95595090 ZZRSMTUFVWWYLA-VCHYOVAHSA-N 278.311 3.293 30 1 CGEF COc1nc(C)nc(/N=C/c2ccc(Cl)cc2Cl)n1 96932896 TZTFPBHMOWOJAX-GIDUJCDVSA-N 297.145 3.246 30 1 CGEF O=C1C=C(c2ccccc2)[S@](=O)c2ccccc21 253641139 QGMPXYBAXDVOTR-GOSISDBHSA-N 254.310 3.032 30 1 CGEF O=C1C=C(O)C(=O)C(C[C@@H]2CC[C@H]3CCCC[C@H]3C2)=C1O 299846190 ZYJWXCFHIXLPHN-UTUOFQBUSA-N 290.359 3.389 30 1 CGEF CCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O 299859071 HKKNMPGLOUIVOX-UHFFFAOYSA-N 280.364 3.320 30 1 CGEF N#Cc1nc(Cl)cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c12 587093687 QEQYLDWRAUKQSS-WHFBIAKZSA-N 286.644 3.149 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(CN)oc1C 587903850 RIBCSQLGULIPIJ-UHFFFAOYSA-N 275.735 3.109 30 1 CGEF C=CCc1cccc2[nH]c(-c3cccnc3N(C)C)nc12 587196178 RPSUCZHDOGKIOY-UHFFFAOYSA-N 278.359 3.419 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1C#N 587900713 QBDLYUIUNRQUDR-UHFFFAOYSA-N 295.725 3.433 30 1 CGEF CC(=O)[C@H](C#N)C(=S)Nc1ccc(C(F)(F)F)cc1 8464823 CQFSFPNSCXPPOG-JTQLQIEISA-N 286.278 3.173 30 1 CGEF O=C(/C=C(O)/C=C/c1ccc(O)cc1)c1ccc(O)cc1 103139762 LWNRYRVUTRHHNB-YIIWZIRASA-N 282.295 3.436 30 1 CGEF C#CC=CC[C@@H]1CCC[C@]2(CCC[C@@H](O)[C@H]2C=CC=C)N1 2356452840 FQIWPVJJYOOITJ-NCXUSEDFSA-N 285.431 3.350 30 1 CGEF Cc1cc([C@H]2C(=O)C=C(O)C[C@@H]2c2ccccc2)on1 2356810153 AWWMFXWPXYSHFZ-CZUORRHYSA-N 269.300 3.265 30 1 CGEF C[C@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2 34018913 VJUULGBCMPKDCG-CQSZACIVSA-N 293.160 3.424 30 1 CGEF C=CC(=O)C#CC#CC(=O)/C=C\CCCCCCC 225680556 WFXDNWZWONCJFS-UVTDQMKNSA-N 256.345 3.234 30 1 CGEF N#Cc1c(F)c(F)c(NCc2ccccc2)c(C#N)c1F 96909566 PDWVYDSWTVLDLA-UHFFFAOYSA-N 287.244 3.459 30 1 CGEF Cc1cc(C)c2[nH]c(-c3cc(O)cc(C#N)c3)nc2c1 587190637 KZHKWFUQTQBLFH-UHFFFAOYSA-N 263.300 3.424 30 1 CGEF C=CCc1cccc2nc(-c3ccc(N)c(C#N)c3)[nH]c12 587248674 DZCUFVFATKNLSU-UHFFFAOYSA-N 274.327 3.412 30 1 CGEF Cc1ccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2n1 587192241 XDGMJZJWGJGZCK-LLVKDONJSA-N 278.315 3.278 30 1 CGEF CN1CCC/C1=N/c1cc(N(C)C)nc2ccccc12 103540199 DILXWWLSICRXIU-SDXDJHTJSA-N 268.364 3.056 30 1 CGEF O=C1CCCC(=O)C1=C(O)c1ccccc1Br 101250603 SCIAXLATXJBLTE-UHFFFAOYSA-N 295.132 3.040 30 1 CGEF C[C@@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC(=O)O2 27318062 FQQHVSFAMZVCCT-WVCIDPQESA-N 274.360 3.034 30 1 CGEF C=C(CCCCO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H]2C1 2356668258 JPCBNOLAAJWSEX-DFBDCSAJSA-N 296.451 3.034 30 1 CGEF N#C[C@H](c1ccc(O)cc1)[C@@H](CF)c1ccc(O)cc1 40876745 HSOXABGECKFZEP-JKSUJKDBSA-N 271.291 3.458 30 1 CGEF O=C1c2cc3c(c4c2c(cc2ccccc24)N1O)OCO3 238733449 QMZFJSBRZKZMTA-UHFFFAOYSA-N 279.251 3.071 30 1 CGEF C=CCC(C)(C)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587954306 OFZQYCJJUZCIJP-UHFFFAOYSA-N 269.348 3.301 30 1 CGEF Cc1cc(O)ccc1C[C@@H](C#N)c1ccc(O)cc1 13470328 NJFCQEZGMMGGKH-AWEZNQCLSA-N 253.301 3.256 30 1 CGEF C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C 13765176 QQDASVBGKXVGEY-AEFFLSMTSA-N 271.404 3.493 30 1 CGEF CCN(CC)CC#CCCC1SCCCS1 13821681 REPBQCKCPLNEAE-UHFFFAOYSA-N 257.468 3.308 30 1 CGEF CCCCCCCCCC(=O)CC(=O)C1=C(O)COC1=O 169309526 JMZGFGHHLDNULM-UHFFFAOYSA-N 296.363 3.024 30 1 CGEF CC1=C(O)C[C@@H](Cc2ccc(Br)cc2)C1=O 101995812 BSSWDBBNKHUWDS-SNVBAGLBSA-N 281.149 3.413 30 1 CGEF C=C1/C=C/[C@H](OC)[C@@H](C)CC(=O)c2c(C)coc2C1 101528276 KYVMPRMAGALGDM-CCJKYYKNSA-N 260.333 3.480 30 1 CGEF biogenic,in-vitro CC1(C)C=C(N2CCCCC2=O)c2cc(C#N)ccc2O1 26277718 ODKFDWIFOPPAAL-UHFFFAOYSA-N 282.343 3.083 30 1 CGEF NCc1ccc(OCC#Cc2ccc3ccncc3c2)cc1 299827377 GHTONBRGSYPHCN-UHFFFAOYSA-N 288.350 3.124 30 1 CGEF Cc1cc2nc(-c3cnc(C#N)s3)[nH]c2cc1F 587021703 KHGSEWADDOHGRD-UHFFFAOYSA-N 258.281 3.006 30 1 CGEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(F)cnc2[nH]1 587192324 YULWWUSKOKVDLR-SECBINFHSA-N 282.278 3.109 30 1 CGEF N#Cc1ccc2c(C(=O)CC3CCOCC3)coc2c1 587279432 SYNOLEFPQQBOTG-UHFFFAOYSA-N 269.300 3.304 30 1 CGEF Clc1nnc(N/N=C/c2ccco2)c2ccccc12 1772617399 PVBWVUCRTPHLOM-OVCLIPMQSA-N 272.695 3.322 30 1 CGEF C=CCc1cccc(/C=N\Nc2nc3ccccc3[nH]2)c1O 12341098 IOLHJWYEWHBPKC-WQRHYEAKSA-N 292.342 3.443 30 1 CGEF C=C(C)c1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1 13759282 MJWJZYIEKUODDB-MLHJIOFPSA-N 299.414 3.459 30 1 CGEF O=C1/C(=C/c2ccccc2Cl)Oc2cc(O)cc(O)c21 53313969 JBZHGXAKGCYAPF-ACAGNQJTSA-N 288.686 3.367 30 1 CGEF N#Cc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@@H]1CO2 26160512 JLHYDFVXCXCPKN-AEFFLSMTSA-N 290.366 3.166 30 1 CGEF COC(=O)[C@H]1CCN(c2ccc(C#N)c3ccccc23)[C@H]1C 216091236 SFTFIXSWTCMWCF-JSGCOSHPSA-N 294.354 3.099 30 1 CGEF COC(=O)C[C@@H]1CC=CC2=C1C(=O)C[C@H](c1ccccc1)O2 222213276 GZRCPLRAJLZAAW-XJKSGUPXSA-N 298.338 3.110 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(C#N)c1O 587900314 OIFBENTYDDNWND-UHFFFAOYSA-N 283.714 3.326 30 1 CGEF O=C1/C(=C/c2ccccc2F)Cc2cccc(O)c21 1857628214 JLXDSRKRQOUTJG-XYOKQWHBSA-N 254.260 3.354 30 1 CGEF C=CCOC[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 26388002 FUYLHRAWRYYANL-ZWNCWWGMSA-N 294.391 3.184 30 1 CGEF CC(=O)C=CC=C(C)C=CC1=C(C)C(=O)[C@@H](O)CC1(C)C 2356706909 XCKNHAHISXKJLT-INIZCTEOSA-N 288.387 3.311 30 1 CGEF CCCCCCCCCC=C[C@@H](O)[C@H](C)NCC(=O)O 2356805652 VIVWMBUZKPSSSA-LSDHHAIUSA-N 285.428 3.107 30 1 CGEF C=C1C[C@@H](O)CC(C)(C)[C@H]1CCC(C)=CC(=O)O 2356873079 ZCXYXOFYJSKIHR-OLZOCXBDSA-N 252.354 3.151 30 1 CGEF CN(C(=O)Cc1ccccc1)[C@@H](CS)Cc1ccccc1 27705719 SOSBNXXZDXGRTK-QGZVFWFLSA-N 299.439 3.229 30 1 CGEF C=CCNC(=O)C(C)(C)[C@H](O)CCCCCCC 44406705 MHAHJIOUYCWVQO-CYBMUJFWSA-N 255.402 3.036 30 1 CGEF C=C1[C@H]2C[C@H]3CC[C@H]2[C@H](OC(=O)c2ccccc2C(=O)O)[C@@H]13 195419647 FVXIKFDJSKTCEW-RQMZHTQNSA-N 298.338 3.142 30 1 CGEF O=C(O/N=C/c1cccc(F)c1F)c1ccccc1 40753346 VWWOIZLYBWRHKE-RQZCQDPDSA-N 261.227 3.156 30 1 CGEF O=C1/C(=N\c2ccc(O)cc2)C=C(O)c2ccccc21 95550090 IVACPRKQWLVKLQ-VKAVYKQESA-N 265.268 3.260 30 1 CGEF COc1cccc(CC(=NO)c2cccc(OC)c2)c1 254044467 GINLADCUPXZLCY-UHFFFAOYSA-N 271.316 3.125 30 3 CGEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCNC2 587911574 VZXGQLHCYVZTRY-UHFFFAOYSA-N 297.785 3.394 30 1 CGEF CN(C)CCNc1ccc2cccc3c2c1C=CC3=O 1857630498 KKWCGVRETPEFLX-UHFFFAOYSA-N 266.344 3.023 30 1 CGEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccco1 200832119 UGIUCFQZUHRXFX-UHFFFAOYSA-N 278.267 3.307 30 1 CGEF CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@H]2O[C@H]12 2356581316 RRGDSLGHBZGWTJ-GZBFAFLISA-N 250.338 3.357 30 1 CGEF CCCCCCCC(=O)O[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C 2356715582 LPPWTWIKBPHEIR-DJSGYFEHSA-N 298.379 3.004 30 1 CGEF CC(=NOc1cc(Cl)nc(C)n1)c1ccccc1 2356851690 QIQPWNRJJXPWLA-UHFFFAOYSA-N 261.712 3.241 30 1 CGEF CCCCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 36338445 FRWGPLBFRBOWGZ-IXJPEXDMSA-N 281.396 3.478 30 1 CGEF c1ccc(Oc2ccc(/N=C3/NCCO3)cc2)cc1 40916209 JSTNGRWTBKESNH-UHFFFAOYSA-N 254.289 3.086 30 1 CGEF C=CCNc1nc2cc(-c3ccccc3)sc2c(=O)n1C 299833376 KSGJRNLDZWRLDW-UHFFFAOYSA-N 297.383 3.260 30 1 CGEF C=C(C)[C@@H](O)Cc1c(O)cc(O)cc1CCc1ccccc1 14590798 JKOAXJJKWFKFPZ-SFHVURJKSA-N 298.382 3.363 30 1 CGEF biogenic,in-vitro C/C=C/C#CC#CCC/C=C/C=C/C(=O)N1CCCCC1 166964285 DUJMIYMERWWLTA-NALUJXIZSA-N 281.399 3.474 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1cccc(Cl)c1 2356342403 TXKIAKIHRMQYOV-HLLBOEOZSA-N 290.838 3.326 30 1 CGEF CCOC(=O)/C=C\C(=O)c1ccc(C(C)(C)C)cc1 103244511 KFFBNQKEZMCBNL-KHPPLWFESA-N 260.333 3.286 30 1 CGEF Cc1nc2c([nH]1)C(O)=C(Cl)/C(=N\c1ccccc1)C2=O 27105951 WEBCSNRNXPNTCE-VCHYOVAHSA-N 287.706 3.153 30 1 CGEF CSc1nc(S)c(C#N)c(-c2cccc(F)c2)n1 27765061 DROJCSPERNWPRK-UHFFFAOYSA-N 277.349 3.165 30 1 CGEF CCCCCCCCCC=C[C@@H](O)[C@@H](C)NCC(=O)O 2356805651 VIVWMBUZKPSSSA-HUUCEWRRSA-N 285.428 3.107 30 1 CGEF O=C(CCc1ccc(-c2ccccc2)cc1)OC[C@H]1CO1 84602800 WOMUSAXWFPILBI-QGZVFWFLSA-N 282.339 3.228 30 1 CGEF C=CC(C)(C)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587954482 WYEZFFGYMIBUHV-UHFFFAOYSA-N 290.676 3.440 30 1 CGEF CNc1c(F)cccc1-c1nc2ccc(C#N)cc2[nH]1 587135491 DDFBHXZYWFNLPB-UHFFFAOYSA-N 266.279 3.282 30 1 CGEF C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@H]1CC(=NO)C2=O 2356322527 MEBIIZZKMNMOCQ-JOQOYGCGSA-N 297.354 3.178 30 1 CGEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](OC(C)=O)[C@H](O)C(C)=C2C1 2356328856 JXXVHTJIXXYVGO-MWQQHZPXSA-N 278.392 3.382 30 1 CGEF CNc1nc(-c2cccc(C#N)c2)nc2ccccc12 4239312 GKKXDQMITYOQAS-UHFFFAOYSA-N 260.300 3.210 30 1 CGEF Cc1nc2ccc(/N=C\c3ccc4c(c3)OCO4)cc2[nH]1 28651993 PXDIKOGZTVBLIL-IUXPMGMMSA-N 279.299 3.351 30 1 CGEF N#Cc1cc(Cl)nc(OCc2ccnc(Cl)c2)c1 28572459 MNMWRNWFNYWLKI-UHFFFAOYSA-N 280.114 3.234 30 1 CGEF C#C[C@@H](c1ccc(O)cc1)[C@@H](C#C)c1ccc(O)cc1 27428435 SNPIZVSBDKYJEJ-ROUUACIJSA-N 262.308 3.232 30 1 CGEF O=[S@]1NC(CCCCc2ccc3ccccc3c2)=NO1 40454982 AFOZYJZDEPFYKU-FQEVSTJZSA-N 288.372 3.065 30 1 CGEF C(#Cc1cc(-c2nc3cnncc3[nH]2)co1)c1ccccc1 586902230 WNYYZVRSZUWJGG-UHFFFAOYSA-N 286.294 3.013 30 1 CGEF C=CCC(C)(C)c1nc2ccc(OCCN(C)C)cc2[nH]1 587954458 VTLZEPCGKRVSII-UHFFFAOYSA-N 287.407 3.357 30 1 CGEF CCCc1c(O)ccc2c1O[C@H](CCCC=O)CC2=O 587485432 VJQNZUVZLPLFTH-LLVKDONJSA-N 276.332 3.048 30 1 CGEF O=C(/C=C/c1ncc[nH]1)c1ccc(O[C@H]2CCCCO2)cc1 81171591 PSPBCDJPGZTQAR-IJDCCNJMSA-N 298.342 3.211 30 1 CGEF C/C(=N/OC(=O)C1CC1)[C@H]1C[C@@H]1c1ccc(F)cc1 1382856 MCMDYRMZRSWNBZ-UROMVJDCSA-N 261.296 3.258 30 1 CGEF N#C[C@@H](c1ccncc1)[C@H](SCCO)c1ccccc1 1772577481 CVVQNCBIUAAXEN-JKSUJKDBSA-N 284.384 3.156 30 1 CGEF CN1[C@@H]2CC[C@@H]1CC1(CC(=O)C(c3ccccc3)=CO1)C2 101242436 GWHALZYEFIUBRF-HUUCEWRRSA-N 283.371 3.012 30 1 CGEF C#CC=C[C@@H]1[C@H](O)CCC[C@]12CCC[C@@H](CC=CC=C)N2 2356375602 DVQQCRBMIZRHPP-NCXUSEDFSA-N 285.431 3.350 30 1 CGEF COC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O 2356799338 UITYYEDLUNASRT-SNVBAGLBSA-N 278.348 3.253 30 1 CGEF CN1C=CC2=C(C1)C(=O)c1nccc3c1c2nc1ccccc13 2356821768 GEOJURWYTOSAKC-UHFFFAOYSA-N 299.333 3.192 30 1 CGEF CO[C@@H]1CCCCCCCCC[C@@H](C)NC(=O)/C=C/C1=O 72175854 WTZGXYGZXSUMKU-WSGWYYKGSA-N 295.423 3.156 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(N)ccc2c[nH]nc12 587911816 SIHODTPCUBUKIY-UHFFFAOYSA-N 297.745 3.207 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncc(C)nc1C 587913634 ZXYPOSVZOPHAEE-UHFFFAOYSA-N 272.735 3.155 30 1 CGEF N#Cc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1 13558665 HKSSBTZHZMSMQZ-UHFFFAOYSA-N 282.368 3.312 30 1 CGEF C/C(=N\Cc1ccco1)C1=C(O)CC(C)(C)CC1=O 5382907 PTUIDYOIJSHEJV-MHWRWJLKSA-N 261.321 3.442 30 1 CGEF COc1cc(/C=C/C(O)=C/C(C)=O)ccc1OCCCF 101062085 VXWPTBWBYMGHFN-SPGDJUBISA-N 294.322 3.478 30 1 CGEF C=CCN1[C@H]2CCC[C@@](c3cccc(O)c3)(C2)[C@H]1C 101145827 YKUCFLVISZHRDC-UKPHBRMFSA-N 257.377 3.463 30 1 CGEF C=C[C@@H]1OC(/C=C/c2ccccc2)=N[C@H]1SC(C)=O 28382384 HVCMNEIPCJLAQO-IXLVIVEVSA-N 273.357 3.289 30 1 CGEF COc1ccc(C(=O)C=Cc2ccc(OC)cc2O)cc1 2356633032 MAWLQXMNFZTBAY-UHFFFAOYSA-N 284.311 3.306 30 1 CGEF Nc1ccc(/C=C/C(=O)/C=C/c2ccc(N)cc2)cc1 49784995 XDWLQGNNVSVQQQ-YDWXAUTNSA-N 264.328 3.147 30 1 CGEF CCCCCCCCOC(=O)c1cc(O)cc(O)c1O 43888817 GUQDJSWMJISRAK-UHFFFAOYSA-N 282.336 3.321 30 1 CGEF N#Cc1ccc(-c2cs/c(=N\N=C/c3ccco3)[nH]2)cc1 95572385 LWUULZNJVZBDGT-MFOYZWKCSA-N 294.339 3.143 30 1 CGEF Cc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1C#N 587188697 SWQNPQZVQHZNPX-UHFFFAOYSA-N 283.294 3.153 30 1 CGEF COc1cccc(C)c1-c1nc2cccc(C#N)c2[nH]1 587787448 TUCYIZRBUWRLOW-UHFFFAOYSA-N 263.300 3.419 30 1 CGEF N#C[C@@H]1CCC/C1=C(\F)CNCCc1ccccc1 13611655 GCOPYUCWANNAMT-BSZDNMLHSA-N 258.340 3.366 30 1 CGEF C=C[C@@]1(C)CC2=C(C[C@H]1C(=C)C)C(=O)C=C(OC)C2=O 155050525 JGQRGTHAFFLZCG-GUYCJALGSA-N 272.344 3.144 30 1 CGEF C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@H]1CC(=NO)C2=O 2356322528 MEBIIZZKMNMOCQ-SIIHOXLZSA-N 297.354 3.178 30 1 CGEF COc1cc2c3c(c1)O[C@H](c1ccc(C#N)cc1)[C@@H](C2)C3=O 587428297 JMTOTMHUHISXNQ-KBXCAEBGSA-N 291.306 3.056 30 1 CGEF N#Cc1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1 587034798 HTBYMZWBFKTSIX-AWEZNQCLSA-N 295.367 3.353 30 1 CGEF CCCCc1ccc(/C(CCC)=N/NC(N)=S)cc1 1857629519 MRVFTHOGKXEHAG-SAPNQHFASA-N 277.437 3.367 30 1 CGEF CCCC[C@@H]1OCc2c(/C=C/C(C)=O)cnc(C)c2O1 1857648055 IXAAQFLMWUAJRT-MVGZEHJDSA-N 275.348 3.418 30 1 CGEF O=C1C(/C=N/Cc2cccs2)=C(O)c2ccccc21 4637928 CXZZQBFIFYGJGW-CXUHLZMHSA-N 269.325 3.485 30 1 CGEF CC1(C)CC(=O)C=C(NC(=O)Nc2ccccc2)C1 1045861 BHFYEMKGABEAOD-UHFFFAOYSA-N 258.321 3.081 30 1 CGEF CCCC#CC#CC=CC=CC=CC=C1C=CC(=O)O1 2356417704 JHEBXSRENKVLHY-UHFFFAOYSA-N 264.324 3.459 30 1 CGEF CCCCCC[C@@H]1O[C@@H](OC)C=C(CN(CC)CC)C1=O 103191339 PSSRGJLMYDNBHD-JKSUJKDBSA-N 297.439 3.165 30 1 CGEF CCCCCCCC=C[C@H](O)C#CC#C[C@H](O)CC 2356583652 CGMZKZLQZWZKJO-SJORKVTESA-N 262.393 3.042 30 1 CGEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)C(=O)CCC(=C)[C@H]2C1 2356593010 URCKOVHFRZSLMD-IOASZLSFSA-N 262.349 3.057 30 1 CGEF C=CC[C@]1(C(=O)O)CCc2c1[nH]c1c(C)cc(F)c(C#N)c21 34639740 YBEFUBSZGDRNEE-KRWDZBQOSA-N 298.317 3.332 30 1 CGEF C=C1[C@H]2CC[C@@H](C)[C@]1(C)CC[C@]2(C)[C@@H](O)COC(C)=O 238754219 FTAHDPOMQJTICP-AXMLXZGRSA-N 280.408 3.319 30 1 CGEF CC[C@H]1OCCC[C@@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586914930 ZTBHPLUBOWTRHE-GZMMTYOYSA-N 290.754 3.156 30 1 CGEF Cc1ccc(C)c2[nH]c(-c3cnc(C#N)s3)nc12 587022584 RDWBGFGHCAKEEX-UHFFFAOYSA-N 254.318 3.175 30 1 CGEF C=C[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818804 KAGSLGCVEHXMJA-OIBJUYFYSA-N 270.145 3.350 30 1 CGEF CNCc1cc(C#Cc2cc(Cl)ccc2OC)c(C)o1 587903722 NWYLCFFJZJHOPX-UHFFFAOYSA-N 289.762 3.369 30 1 CGEF C=CCc1cccc2nc(-c3cccc(CO)c3)[nH]c12 586894812 DOKGJUBFIGSIEO-UHFFFAOYSA-N 264.328 3.451 30 1 CGEF C=C(COC(C)=O)c1ccc(C)cc1OC(=O)C(C)C 14588597 AMWYOAYPGZOTPO-UHFFFAOYSA-N 276.332 3.133 30 1 CGEF CCCCC1=C(O)C(=O)c2cc(OC)cc(OC)c2C1=O 1857640433 KIBISZHROGPYHJ-UHFFFAOYSA-N 290.315 3.085 30 1 CGEF CC1=CC(=O)/C(=C/NNc2cccc3cccnc23)C=C1 13122533 CPGUVLYQGFBQKW-SDNWHVSQSA-N 277.327 3.120 30 3 CGEF CC[C@@H](C)Oc1ccc(NC(=O)c2ccncc2)cc1C#N 1857635880 SIFUAFSCRNTJIR-GFCCVEGCSA-N 295.342 3.383 30 1 CGEF CC/N=c1\c(/N=C(\O)C2CC2)c(O)oc2ccccc12 103667184 XFKPNZMHCFBABP-VBKFSLOCSA-N 272.304 3.057 30 1 CGEF CCC=CCC=CC[C@H](O)C=CC#CC#CCCC(=O)O 2356808089 YLGNGINXOXSJGS-KRWDZBQOSA-N 286.371 3.078 30 1 CGEF CCCCCOc1ccc(C/C(C)=N/NC(N)=S)cc1 299871180 XZGDIOLLQLFREH-SFQUDFHCSA-N 293.436 3.007 30 1 CGEF C#Cc1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587913312 OWEFAZXLCFFPLK-UHFFFAOYSA-N 267.715 3.125 30 1 CGEF N#Cc1ccc2c(C(=O)CC(F)(F)F)coc2c1 587278238 KNHCGCASANUOHQ-UHFFFAOYSA-N 253.179 3.440 30 1 CGEF COc1cc(C(=O)/C=C/c2ccccn2)cc(OC)c1OC 13602098 WQEPARWYXHQCJI-BQYQJAHWSA-N 299.326 3.004 30 1 CGEF CC(=O)C1=C(O)S[C@@H](C/C=C/c2ccccc2)C1=O 100846329 QTUVPVMHSNNMGZ-ZCRIDZFUSA-N 274.341 3.133 30 1 CGEF C=CCC1=C[C@@](CC=C(C)C)(OC)C(OC)=CC1=O 2356524737 CPXLLBFWGUPGGS-MRXNPFEDSA-N 262.349 3.343 30 1 CGEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@@H](OC(C)=O)[C@H]12 263637667 ORJVLIMAQARNOU-OAGGEKHMSA-N 290.359 3.092 30 1 CGEF CCCn1cc(C(=O)c2coc3cc(C#N)ccc23)c(C)n1 587278882 WBFIJHZMEAHIRL-UHFFFAOYSA-N 293.326 3.450 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(C)noc1C 587903543 IVSLVSABHTYRPR-UHFFFAOYSA-N 261.708 3.353 30 1 CGEF C=CCCc1cc(OC)ccc1CN(C)C(C)(C)CO 1615970 BINFJPNIBPVUNR-UHFFFAOYSA-N 277.408 3.017 30 1 CGEF C=C1CC[C@@H](O)C(C)(C)[C@H]1CCC(C)=CC(=O)OC 2356564411 NKICMFACZOJHJC-UONOGXRCSA-N 266.381 3.239 30 1 CGEF C[N+]1(C)CCCC[C@@H]1/C=C1/C(=O)CCc2ccccc21 36079882 XKTWCHWQMIAOCU-OVGFGYAMSA-N 270.396 3.214 30 1 CGEF O=C(/C=C/c1ccccc1)C[C@@H](O)c1ccccc1 36374022 VEDSJBNQWQAJJE-FMQWLBJXSA-N 252.313 3.393 30 1 CGEF COc1ccc(Cc2nc3cccc(C#N)c3[nH]2)cc1OC 317859780 OUQPCJYPMGDWDV-UHFFFAOYSA-N 293.326 3.043 30 1 CGEF CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CCC(=O)C=C3CC[C@@H]12 238785094 NDQFILPWIWBXOQ-LJIGWXMPSA-N 262.393 3.489 30 1 CGEF CCc1n[nH]cc1C#Cc1cc(Cl)ccc1OC 587910196 OBGNDZHYRBBNAV-UHFFFAOYSA-N 260.724 3.034 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(CO)cc1 587906075 QQNXPSWXZCVHCB-UHFFFAOYSA-N 272.731 3.241 30 1 CGEF N#Cc1cc([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)ccn1 963109527 VATQPVYEVKWIJT-AEFFLSMTSA-N 293.345 3.202 30 1 CGEF CC1=C(O)[C@@](C)(CC#Cc2ccccc2C#N)SC1=O 13588812 ZSLPDNDSYQTVFQ-MRXNPFEDSA-N 283.352 3.164 30 1 CGEF C#Cc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1 45497121 PVZMHKBOJLDBNJ-UHFFFAOYSA-N 274.319 3.085 30 1 CGEF N/C(=C\C(=O)c1cccc(Br)c1)C(F)(F)F 103208035 CZMROHSCGBGSDD-UITAMQMPSA-N 294.070 3.037 30 1 CGEF CO[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cc1 103179350 OOLUEKBHWUULLI-GXTWGEPZSA-N 294.782 3.287 30 1 CGEF Cn1ccc(C#N)c1-c1ccc2c(c1)C(C)(C)OC(=O)N2 26284355 CNNYVJMVCGJJGE-UHFFFAOYSA-N 281.315 3.361 30 1 CGEF CN1CC=C2C=C(O)C(=O)c3c2c1c(O)c1ccccc31 2356811916 BRCYOZJSVDLFJH-UHFFFAOYSA-N 279.295 3.017 30 1 CGEF O=C(/C=C/C=C/c1nccs1)/C=C/c1nccs1 653794388 DKIXEDFTRLOJQY-ILKAXWMTSA-N 274.370 3.452 30 1 CGEF N#Cc1cccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c12 586903191 OBQFAZFTLXBRLY-UKRRQHHQSA-N 275.311 3.004 30 1 CGEF c1ccc(/N=C2\N[C@]3(CCCCO3)CCS2)cc1 169316186 HVHRARZWDHUNPS-AWEZNQCLSA-N 262.378 3.297 30 1 CGEF CCCCOc1ccc(NC(=O)c2ccncc2)cc1C#N 1857748226 LGKVJQFBQGPNGP-UHFFFAOYSA-N 295.342 3.384 30 1 CGEF C[C@@](C#N)(Cc1ccc(O)cc1)c1ccc(O)cc1 13470335 GWZQYZICYXDPFF-INIZCTEOSA-N 253.301 3.122 30 1 CGEF O=C1C(=O)c2ccccc2C(O)=C1[C@@H]1C[C@@H]2CC[C@@H]1C2 100858382 IIBXOQAJHIRRHH-GIPNMCIBSA-N 268.312 3.157 30 1 CGEF O=C1Nc2c(Cl)cccc2/C1=C1/Nc2ccccc2C1=O 101142920 YZADBIDPJUUCRX-OWBHPGMISA-N 296.713 3.312 30 1 CGEF COc1ccc(-c2n[nH]nc2C2=CC(=O)CC(C)(C)C2)cc1 61921121 OOPIIYQSIULGKM-UHFFFAOYSA-N 297.358 3.253 30 3 CGEF CCCC(=O)CCC=CC=CC#CC#CCCCO 2356618272 LNUGFLAFCOXHNN-UHFFFAOYSA-N 258.361 3.028 30 1 CGEF C#CCN(C)Cc1coc(-c2ccccc2Cl)n1 72180085 RVHLOIBIBJLBKS-UHFFFAOYSA-N 260.724 3.060 30 1 CGEF O=C1C(Cl)=C(SCCS)C(=O)c2ccccc21 49853477 QZINFODHFOBDCP-UHFFFAOYSA-N 284.789 3.179 30 1 CGEF Brc1nccc2nc(C#Cc3ccccc3)[nH]c12 587953477 KYBJESQDSLJBEX-UHFFFAOYSA-N 298.143 3.120 30 1 CGEF C=CC(C)(C)c1nc2cc3c(cc2[nH]1)OCCCO3 587955870 VMJQAAIPJBOJOF-UHFFFAOYSA-N 258.321 3.188 30 1 CGEF C=CCc1cccc2nc(-c3cccc(CN)c3)[nH]c12 587246379 HHFRVTGMDKWEJT-UHFFFAOYSA-N 263.344 3.417 30 1 CGEF C#Cc1cccc(-c2nc3cc(Br)ncc3[nH]2)c1 586881104 UFKGPTKBHLSEHP-UHFFFAOYSA-N 298.143 3.369 30 1 CGEF N#Cc1cccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c12 586906863 RUZKHDFORGMPDI-RIYZIHGNSA-N 287.278 3.103 30 1 CGEF S=C(Cc1ccccc1)N/N=C/c1ccccc1 13589616 WUUMVIOLCNVQMZ-FOWTUZBSSA-N 254.358 3.180 30 1 CGEF C[C@H](/N=N/c1ccc(C#N)cc1[N+](=O)[O-])[c-]1ccc(=O)cc1 169693885 AXECQFZWTLKEBI-ZRQYBVSLSA-N 295.278 3.390 30 1 CGEF COC(=O)C1=C(c2ccccc2)c2cccc(C)c2C1=O 26741688 KFNUZMQELPMNFV-UHFFFAOYSA-N 278.307 3.166 30 1 CGEF N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccccn3)cc12 117445590 AVKICMQLTOCMGX-UHFFFAOYSA-N 271.283 3.045 30 1 CGEF C=CCc1ccc(O)c(-c2cc(C=CCO)ccc2O)c1 2356735918 OUJJWPMPNAGHRR-UHFFFAOYSA-N 282.339 3.499 30 1 CGEF O=[N+]([O-])c1ccc(NN=C2CCc3sccc32)cc1 2356822701 IKLDHUHYMAEVEE-UHFFFAOYSA-N 273.317 3.419 30 1 CGEF COc1ccc(/C=C/C=N/[C@@H](CC(C)C)C(=O)O)cc1 653702419 KYVHIIAXLAGZSB-BRKVCIHOSA-N 275.348 3.279 30 1 CGEF Cc1cncc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c12 587192256 XNDDBVGIJHLVQL-NSHDSACASA-N 278.315 3.278 30 1 CGEF N#Cc1nccc2c(Nc3cc(F)cc(F)c3)c(N)oc12 1857764429 UTMGJZMAMKSJBU-UHFFFAOYSA-N 286.241 3.303 30 1 CGEF C=C1C(=O)O[C@H]2CC(C)=CCCC(COC(C)=O)=CC[C@@H]12 2356454631 RGWSUHWHAXTWLZ-HOTGVXAUSA-N 290.359 3.094 30 1 CGEF O=C(C=CC[C@@H]1CC=CC(=O)O1)CCc1ccccc1 2356443342 IRHVCJVCISOATN-MRXNPFEDSA-N 270.328 3.006 30 1 CGEF c1ccc(N/N=C2\NN=C(c3ccccc3)CS2)cc1 6574921 ZSLYYOHSHWQZJF-UHFFFAOYSA-N 282.372 3.110 30 1 CGEF C[C@@H](N/C(=C\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C 101493790 WTZHCQHIMBUMLC-ZTMOJVSCSA-N 288.351 3.070 30 1 CGEF CC1=C(c2ccc(O)cc2)C(=O)c2cc(O)ccc21 28477054 NFJQNJORGZRJPM-UHFFFAOYSA-N 252.269 3.225 30 1 CGEF C[C@]1(CO)CCC[C@@]2(C)[C@@H]1C=CC1=CC(=O)CC[C@@H]12 2356806782 VZTUEQDIHMRLMG-YLFCFFPRSA-N 260.377 3.267 30 1 CGEF C[C@@H](CCC(=O)c1ccoc1)CC(=O)[C@H]1OC1(C)C 1571767 LWWCQKLBLBLTEJ-IINYFYTJSA-N 264.321 3.015 30 1 CGEF biogenic C=CC[C@@H](C)[C@]12CCN[C@@H](Cc3ccc(O)cc31)[C@@H]2C 195492431 FFZIDAYPZLTCSZ-QISBLDNZSA-N 271.404 3.396 30 1 CGEF COc1cc(O)cc(O)c1C(=O)/C=C/Cc1ccccc1 45354662 DKXSBVWQXMIQHQ-WEVVVXLNSA-N 284.311 3.088 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(OC)c(F)c1 587917014 WZRAVGNQWRFOSV-UHFFFAOYSA-N 291.709 3.291 30 1 CGEF COc1cc2c3c(c1)O[C@](CC#N)(CC(C)C)[C@@H](C2)C3=O 587428088 NFXZQRJGOIMIOO-SUMWQHHRSA-N 285.343 3.141 30 1 CGEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccn1 19535926 ZFKBCSHYDCFGPK-DXFLKOCDSA-N 298.342 3.063 30 1 CGEF CN(Cc1ccco1)c1ncncc1-c1cccc(C#N)c1 4239345 UKGWFIUGEYIYFF-UHFFFAOYSA-N 290.326 3.245 30 1 CGEF C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@H]2C[C@H]1[C@@H]3C=O 100202967 MHASSCPGKAMILD-RDSZRKFQSA-N 292.382 3.231 30 1 CGEF in-vitro C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](C=O)C2=O 117688576 RLKNCDNFEYCRIG-TVOLIBFISA-N 298.382 3.242 30 1 CGEF C=C(C)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2[C@H]1OC(C)=O 2356639594 VVQBDBJUDRAIIN-FTNXOLCNSA-N 276.376 3.446 30 1 CGEF CCC=CC=C[C@]1(C)OC(CCC)=C(C(=O)O)C1=O 2356819064 DYPILKLQLBTLGV-HNNXBMFYSA-N 264.321 3.006 30 1 CGEF C=C1C[C@H](O)CC(C)(C)[C@H]1CCC(C)=CC(=O)O 2356873085 ZCXYXOFYJSKIHR-STQMWFEESA-N 252.354 3.151 30 1 CGEF COc1ccc(/C(=N/O)NCC2CCCCC2)cc1 72181393 PKLBLGFLCOHBCB-UHFFFAOYSA-N 262.353 3.001 30 1 CGEF Cc1ccc(C[C@@H](C)NC[C@@H](O)c2cccc(C#N)c2)cc1 45195486 NNXOJWKUNVHHHV-DNVCBOLYSA-N 294.398 3.121 30 1 CGEF CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)O 85932627 NBOKSRGCFZKGBA-UHFFFAOYSA-N 294.347 3.268 30 1 CGEF COc1ccc2[nH]ccc(=NN=Cc3ccccc3F)c2c1 299808200 DCBOQSNDWLXTAJ-UHFFFAOYSA-N 295.317 3.250 30 1 CGEF N#Cc1ncc(-c2nc3cc(Cl)c(F)cc3[nH]2)s1 587021812 LFYRQBBYUGATEU-UHFFFAOYSA-N 278.699 3.351 30 1 CGEF CC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2ccccc2)cc1 169686237 KECIZMPXZLKEHL-MRXNPFEDSA-N 278.311 3.021 30 1 CGEF C=CCCNC1=NN=C(c2ccc(Cl)cc2)CS1 6761168 ZVZPCRKQNRRBOQ-UHFFFAOYSA-N 279.796 3.313 30 1 CGEF in-vivo C[C@H]1CCC[C@]2(C)C(=O)/C(=C\C(=O)O)CC[C@]12C 84567114 RIUVXDXRPZIYCQ-HRUWLGOTSA-N 250.338 3.193 30 1 CGEF C=C(C)[C@@H]1CC=C(C)[C@@](O)(CSc2nccn2C)C1 5130581 MEKGYPNHDQNOLM-HIFRSBDPSA-N 278.421 3.176 30 1 CGEF C#C[C@H](O)[C@@]1(C)CC[C@H]2c3ccc(O)cc3CC[C@H]2C1 13535493 PGUHDYUGHBUNJJ-NBMRYCAZSA-N 270.372 3.223 30 1 CGEF CC1(C)Oc2ccc(C#N)cc2[C@H](Nc2ccccc2)[C@H]1O 13605154 LVOFOMCSROGZPC-DLBZAZTESA-N 294.354 3.243 30 1 CGEF Oc1ccc(C#CC/C=C/c2ccc(O)c(O)c2)cc1 200491613 NBEUOSIBAPDEQE-HWKANZROSA-N 266.296 3.258 30 1 CGEF COc1ccc(/C=C2\C#CCCCCC#C[C@H]2O)cc1 27860407 LMAYSGPUCDCGCU-QRURKXGXSA-N 266.340 3.020 30 1 CGEF CCOC(=O)C(=O)CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C 103069123 LHFLNCLIEZNYTR-MYSGNRETSA-N 292.375 3.017 30 1 CGEF C/C=C(/Oc1ccccc1OCCN(CC)CC)C(C)=O 27851686 HLYUKNLHZYDATM-PJQLUOCWSA-N 291.391 3.279 30 1 CGEF CON=C(C(=O)O)c1ccccc1COc1ccccc1C 2356839736 LXOPDEDFRXZTNO-UHFFFAOYSA-N 299.326 3.009 30 1 CGEF O=C(/C=N/c1ccccc1C(=O)O)c1cccs1 31821239 XEKNOZQMRONQBI-RIYZIHGNSA-N 259.286 3.032 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2c1OCO2 587911227 NYFPLTLENREBFF-UHFFFAOYSA-N 286.714 3.477 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)co1 587912383 NJFWOONYRHSCBP-UHFFFAOYSA-N 276.675 3.040 30 1 CGEF CSc1nnc(C)c(C/C=N/c2ccc(C)cc2)n1 3104810 UDFLVKQBMLIZFS-OQLLNIDSSA-N 272.377 3.155 30 1 CGEF CCOc1ccccc1C(=O)/C=C/c1ccncc1 13827282 VQNBCFIKBYEJNS-BQYQJAHWSA-N 253.301 3.376 30 1 CGEF C=CC[C@@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24O3 169320397 BXVRBVRWCCGRRI-QAJINGOLSA-N 292.375 3.020 30 1 CGEF O=C1/C(=C/c2ccc(F)cc2)Oc2ccc(O)cc21 66260174 GSNIGYCXCMMEKV-AUWJEWJLSA-N 256.232 3.148 30 1 CGEF C=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C 100796887 QQDASVBGKXVGEY-SJLPKXTDSA-N 271.404 3.493 30 1 CGEF COC1=Cc2ccnc3c(N)c4ccccc4c(c23)C1=O 136900480 IJGWNNULIQJPPF-UHFFFAOYSA-N 276.295 3.154 30 1 CGEF C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)CC(=O)C[C@]57[C@H]2C[C@@H]1C[C@@H]3[C@H]7N4C6 2356503825 ULNMNTRLMCFPLP-GKGNNWOSSA-N 295.426 3.031 30 1 CGEF CSc1nc(Nc2ccc(C#N)cc2)c2cccnc2n1 27650560 ZQMJFWMVRXNFCU-UHFFFAOYSA-N 293.355 3.362 30 1 CGEF C/C=C/C#CC#CCC/C=C\C=C/C(=O)N1CCCCC1 213294569 DUJMIYMERWWLTA-DHSJCBBOSA-N 281.399 3.474 30 1 CGEF N#Cc1cccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c12 587163591 SFRVRYBHKYHGNS-UHFFFAOYSA-N 293.301 3.389 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3c(C)ccnc3[nH]2)cc1 587964706 BKQWFUGZPQODCQ-BQYQJAHWSA-N 277.327 3.471 30 1 CGEF CN(C)C[C@H]1C[C@@H]1c1ccc2ccc(C#N)cc2c1 28960513 OUMLAORSIFDYJV-IAGOWNOFSA-N 250.345 3.377 30 1 CGEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@H]12 2356606618 WSJSOWIYCBJVAH-HMDCTGQHSA-N 280.408 3.318 30 1 CGEF C#C[C@]1(O)CC[C@@H]2C[C@@H](c3ccc(O)cc3)CC[C@@]21C 66103388 AMHYHZHCDQWYAX-MVJTYMMSSA-N 270.372 3.440 30 1 CGEF C#CCCCCCCCCCC=C1C[C@@H](CO)OC1=O 2356694068 UTOWQAHAPBYCHL-INIZCTEOSA-N 278.392 3.365 30 1 CGEF C=C1[C@@H]2[C@@H](OC)[C@H](C[C@H]2CO)[C@@]1(C)C1CCCC1 2356744476 KBNZFLDEVJFKIR-VLVIQNCWSA-N 250.382 3.012 30 1 CGEF N#Cc1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1 299825072 VQQRLLOCRFEYLF-UHFFFAOYSA-N 279.270 3.165 30 1 CGEF N#Cc1cc2nc(C3=COCC3)[nH]c2cc1C(F)(F)F 586913625 RRMHKEZSPRDWBQ-UHFFFAOYSA-N 279.221 3.215 30 1 CGEF C=CCN1CCC[C@@]2(c3cccc(O)c3)CC[C@@H]1C2 40818194 ZLLZQCWXBYOELP-NVXWUHKLSA-N 257.377 3.464 30 1 CGEF COc1cc2c3c(cc4ccccc4c3c1OC)N(O)C2=O 148005679 CJWXBUOHIWPNQI-UHFFFAOYSA-N 295.294 3.360 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CNC2 587907024 BRJFPTBDHKVXHU-UHFFFAOYSA-N 283.758 3.352 30 1 CGEF COc1cnc(C)c(C#Cc2cc(Cl)ccc2OC)c1 587902860 CESJOTPZJSBEOA-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF Cn1ccnc1-c1[nH]c2cc(Cl)c(F)cc2c1C#N 587632344 UWJCNBKHZWLDIX-UHFFFAOYSA-N 274.686 3.233 30 1 CGEF C=C(C(=O)OC)[C@@H](OC(=O)c1ccccc1)c1ccccc1 1772607699 DRSSHQPTTQUIES-MRXNPFEDSA-N 296.322 3.314 30 1 CGEF CCO/N=C/Nc1cc(Cl)c(OC)c(Cl)c1 103199853 YSLLLSJUBMCQLD-UHFFFAOYSA-N 263.124 3.394 30 1 CGEF CO/N=C1\C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21 28710542 DLJNVUXERDSYFS-HKWRFOASSA-N 291.310 3.358 30 1 CGEF C=C1C[C@](COc2ccccc2)(c2ccccc2)OC1=O 26674858 UWEIOMYGRCQNBJ-SFHVURJKSA-N 280.323 3.464 30 1 CGEF C=C1C[C@H](O)CC(C)(C)[C@@H]1CCC(C)=CC(=O)O 2356873082 ZCXYXOFYJSKIHR-QWHCGFSZSA-N 252.354 3.151 30 1 CGEF C=CCn1c2c(c3ccccc31)C[C@@H](N(C)C)CC2 39214078 OCNAMEULXYHAAK-ZDUSSCGKSA-N 254.377 3.246 30 1 CGEF C=C(C(=O)OC)[C@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@H]2C1 231221790 PMRPCJXLEQCTBH-WMHQRMGPSA-N 266.381 3.073 30 1 CGEF N#Cc1cccc(NC(=O)c2ccc3cccnc3c2O)c1 96196581 YLHFCOKUBDGYPU-UHFFFAOYSA-N 289.294 3.064 30 1 CGEF C[C@@]1(CS)CC(=O)c2ccc3c(c2O1)CCCC3 587532492 NPSBVAXVLVTXHH-HNNXBMFYSA-N 262.374 3.219 30 1 CGEF C=CCc1cccc2nc(CC(C)(C)CC(=O)O)[nH]c12 587955751 NHVXPLSHFUPWIC-UHFFFAOYSA-N 272.348 3.335 30 1 CGEF CC[C@@]1([C@@H](C)S)CC(=O)c2cc(C)cc(N)c2O1 587412452 YWFXAUFWLFPILZ-OTYXRUKQSA-N 265.378 3.010 30 1 CGEF Nc1ccccc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 44603077 VQJPGJYVLZUAFK-JXMROGBWSA-N 268.272 3.073 30 1 CGEF CCCN(CCC)c1c(F)c(C#N)c(F)c(F)c1C#N 33855491 MOQOSQYVIZYXMK-UHFFFAOYSA-N 281.281 3.474 30 1 CGEF CC=C1C(O)=C(C(=O)[C@@H](C)CCCCCC)C(=O)N1C 2356342735 FRKQEEBAWRDYCO-NSHDSACASA-N 279.380 3.350 30 1 CGEF C=C1CC[C@@H](C(C)C)C=CC(=O)CC[C@@H]1OC(C)=O 2356483235 ZZBZHEMGDLGNDY-ZBFHGGJFSA-N 264.365 3.446 30 1 CGEF CCC[C@@H](O)C=CC=CC#CC=C[C@@H](CC)OC(C)=O 2356537393 QUJPNYSVSVOAMS-IAGOWNOFSA-N 276.376 3.161 30 1 CGEF Cc1cc2c(cc1O)C=C1C=CC(=O)C(C)(C)[C@H]1CC2=O 138466893 QLUGKLSOYXIDKZ-AWEZNQCLSA-N 282.339 3.452 30 1 CGEF C#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3 45366992 SIOFUKNCUIDAPQ-QGZVFWFLSA-N 289.378 3.451 30 1 CGEF in-vitro Cc1nn(-c2ccc(Cl)c(Cl)c2)cc1C#N 96938393 FJUOTAHLQPZNBD-UHFFFAOYSA-N 252.104 3.359 30 1 CGEF CCCCCCCCc1noc([C@@H]2CCCN2C(=N)N)n1 148506178 SDLNUIQXHRTORQ-LBPRGKRZSA-N 293.415 3.003 30 1 CGEF C=CCc1cccc2nc([C@H](N)c3ccsc3)[nH]c12 587025036 IKNIFLZUIDDPNR-CYBMUJFWSA-N 269.373 3.401 30 1 CGEF C=C1C[C@]23C[C@@]4(C)[C@@H]5[C@]6(C)CCC[C@]57[C@@H]([C@@H]2O[C@@H]1C[C@@H]37)N4C6 103586143 DDBDNECHPJPUTO-QQEMONHSSA-N 297.442 3.373 30 1 CGEF biogenic,in-vitro CN1[C@H]2CC[C@@H]1CC1(CC(=O)C(c3ccccc3)=CO1)C2 26296514 GWHALZYEFIUBRF-MVVMVCHASA-N 283.371 3.012 30 1 CGEF C/C(C#Cc1ccc(C)cc1)=C\CO/N=C1\CN2CC[C@@H]1C2 27717043 XUFIACFPXOFBTM-FTWPMPIFSA-N 294.398 3.001 30 1 CGEF C[C@@H]1CC[C@H]2CC3=C(C(=O)O)[C@@H](C=O)C[C@]31C2(C)C 2356583962 OIUIPSRMLULVKQ-OJLPPKNESA-N 262.349 3.049 30 1 CGEF CC(NCCc1ccc(F)cc1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356737349 KWTRSQHEVPSTKM-PBHICJAKSA-N 287.378 3.477 30 1 CGEF O=C1/C(=C/c2c[nH]c3ncccc23)CCc2cc(O)ccc21 1911572569 NBJYPTQHFDBQQA-XYOKQWHBSA-N 290.322 3.481 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(O)cc1N 587899960 IAFXEURXPDLZLR-UHFFFAOYSA-N 273.719 3.036 30 1 CGEF COc1cc2c3c(c1)O[C@@]([C@H](C)C#N)(C(C)(C)C)[C@@H](C2)C3=O 587428102 NHVVOJBABFUGBY-SBOFIZKASA-N 299.370 3.387 30 1 CGEF N#Cc1cc(Cl)c2[nH]c([C@H](N)c3ccsc3)nc2c1 587024669 DRERMOWLQHWEKA-LLVKDONJSA-N 288.763 3.198 30 1 CGEF Cc1ccc2c(c1)C(=O)C(=O)C1=C2OC(C)(C)CC1 28097444 PEZOLUMHKRCZBN-UHFFFAOYSA-N 256.301 3.061 30 1 CGEF CCOC(=O)/C=C\C(=O)c1coc2ccc(Cl)cc12 587276483 QSJRIUYYCKXJIG-XQRVVYSFSA-N 278.691 3.388 30 1 CGEF Cc1ccc(C2[C@@H](C#N)C(=N)SC(=N)[C@@H]2C#N)c(C)c1 169691151 AZMIBIOYLYGBQF-ZNRZSNADSA-N 282.372 3.368 30 1 CGEF N#CC[C@]1(c2ccc(Cl)cc2)NC(=O)c2ccccc21 1646754 FZWARFMCVUIAIA-MRXNPFEDSA-N 282.730 3.241 30 1 CGEF O=C(/C=C/c1ccc(O)c(O)c1)c1cc(Cl)ccc1O 34461663 UFVPVDHVDZHXOB-DAFODLJHSA-N 290.702 3.353 30 1 CGEF C[C@H](C(=O)O)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1 238764684 JWULPNCJZFZMRW-KIGUWFBYSA-N 250.338 3.049 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1N 587901292 YESZHFGBLCBHLN-UHFFFAOYSA-N 282.730 3.202 30 1 CGEF Cc1cnc2[nH]c([C@H](C)Oc3ccc(C#N)cc3)nc2c1 587191884 SUNYVQXISZOHHG-NSHDSACASA-N 278.315 3.278 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2n[nH]c(C)c2c1 587910039 IHNNGHCGEDQAEW-UHFFFAOYSA-N 297.745 3.328 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(CCO)c1 587904373 KFLKHTVRTHZAIH-UHFFFAOYSA-N 286.758 3.283 30 1 CGEF Clc1ccnc2nc(C=NOCc3ccccc3)[nH]c12 587190023 IPXQAXWLJYEGOB-UHFFFAOYSA-N 286.722 3.162 30 1 CGEF CC(=O)N(C1=CC(=O)CCC1)c1ccc(Cl)cc1 1857550244 UOYMKJRPIIMBTR-UHFFFAOYSA-N 263.724 3.330 30 1 CGEF N#Cc1c(N2CC3CCC(CC3)C2)[nH]c2cccnc12 13490327 WPIBHKKDDHOPNG-UHFFFAOYSA-N 266.348 3.061 30 1 CGEF [O-]/[N+](=C\c1cn(-c2ccc(Cl)cc2)nn1)c1ccccc1 169339628 LCGXYXWZILXYEY-JAIQZWGSSA-N 298.733 3.182 30 1 CGEF C[C@H]1C[C@](O)(C#Cc2cccc3ccccc23)[C@H](C)CN1C 3065036 UATGXLFLKRXZBK-GQIGUUNPSA-N 293.410 3.283 30 1 CGEF COc1cc2ncnc(C#Cc3ccccc3)c2cc1OC 28951189 ASHKAXPHUUQQTC-UHFFFAOYSA-N 290.322 3.047 30 1 CGEF in-vivo C=CCN(C)[C@H](C)Cn1c(=S)[nH]c2ccccc21 27628221 BGNJGAHPCJELIQ-LLVKDONJSA-N 261.394 3.205 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)[C@H]1CC=Nc2ccccc21 2356432746 KZSGJHYBMKOXRP-KERGGTOXSA-N 296.414 3.134 30 1 CGEF C=C1CC[C@H](O)C(C)(C)[C@H]1CC[C@H](C)CC(=O)O 2356528953 NVXZQXONYVZZPN-DRZSPHRISA-N 254.370 3.231 30 1 CGEF C=C(C)[C@H](CO)CC=C(C)CCC[C@@H](C)C(=O)O 2356627373 GRLWJUVQYWFKEO-KGLIPLIRSA-N 254.370 3.398 30 1 CGEF CC(C)(C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1 96933543 JLWSPMKXIJPOLG-UHFFFAOYSA-N 296.345 3.149 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncnc1C1CC1 587903741 XZAGBKBHYVWTJQ-UHFFFAOYSA-N 284.746 3.416 30 1 CGEF CCCc1ncncc1C#Cc1cc(Cl)ccc1OC 587903092 JPWHRSJYDXZLCU-UHFFFAOYSA-N 286.762 3.491 30 1 CGEF C=CC[C@@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444572 DQNWRLRADJHYDW-DYVFJYSZSA-N 270.328 3.168 30 1 CGEF N#Cc1cccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c12 587173738 IJCBVUPMPRUOSS-CQSZACIVSA-N 279.274 3.250 30 1 CGEF CC[C@H](C)C(=O)Oc1ccc(OC)cc1[C@@H]1O[C@@H]1C 14592637 VXWVNVFBEJTTKA-IMSIIYSGSA-N 264.321 3.107 30 1 CGEF endogenous,in-man C=CC[C@]1(O)C=CC[C@H]2[C@@H]3[C@H]4[C@@H](OC(C)(C)C)[C@H]2[C@H]1[C@H]34 169299248 VYCVHKJEURGJOS-RRDKWEOTSA-N 274.404 3.175 30 1 CGEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)[C@@H](O)C(C)=C2C1 2356328855 JXXVHTJIXXYVGO-BSWAZPDLSA-N 278.392 3.382 30 1 CGEF CCCCCCC/C(O)=C1\C(=O)N[C@@H](CC(C)C)C1=O 101790229 SFIGMWMSBHEQOY-FWJVZWRSSA-N 281.396 3.273 30 1 CGEF CC#CC#CCCC=CC=CC(=O)NC[C@@H](C)CC 2356462001 BILULZPLQWTTIT-INIZCTEOSA-N 257.377 3.068 30 1 CGEF C[n+]1ccc([C@@H]2O[C@H]2c2ccccc2)c2ccccc21 45369619 OWKKQJKVOOETRD-ROUUACIJSA-N 262.332 3.477 30 1 CGEF C=C1C(=O)O[C@@H](C)[C@@H]1c1ccc(Br)cc1 45316523 RTQXINDCVYGLOE-GZMMTYOYSA-N 267.122 3.034 30 1 CGEF CCCSc1c(Cl)c(N)c(C#N)c(F)c1C#N 96909233 QHKLKKHZSVCSRO-UHFFFAOYSA-N 269.732 3.307 30 1 CGEF N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccncc3)cc12 473128095 YINXIUHFNQEYDI-UHFFFAOYSA-N 271.283 3.045 30 1 CGEF Cc1cc(C#Cc2nc3cccc(C)c3[nH]2)ccc1[N+](=O)[O-] 587262730 WVVXCVDTJVZXQV-UHFFFAOYSA-N 291.310 3.488 30 1 CGEF Cc1nc(C#N)c(-n2nc3cc2Oc2ccc(F)cc2-3)o1 587875998 XJZMFYMOYLDIAZ-UHFFFAOYSA-N 282.234 2.952 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2oc(=N)[nH]c12 587911731 OWTSYJYMVBCZOG-UHFFFAOYSA-N 298.729 3.302 30 1 CGEF CCN(C)C(=O)/C=C/C(=O)c1ccc(Cl)c(Cl)c1 1857594063 INRSBXGYWTVUTN-VOTSOKGWSA-N 286.158 3.211 30 1 CGEF COc1ccc(N/C(S)=N/[C@@H](C)C(C)(C)C)cn1 13600628 LKUDDMZOZRXMEZ-VIFPVBQESA-N 267.398 3.223 30 1 CGEF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N 13835867 GTXYIOXMYVVGEC-BVGQSLNGSA-N 284.403 3.220 30 1 CGEF CN1CCC(=O)/C(=C/c2ccc(OC3CCCC3)cc2)C1 1857553246 YLTBTFHVVXZQMA-NTCAYCPXSA-N 285.387 3.296 30 1 CGEF O=C1Nc2ccccc2/C1=C\C(=O)c1cc(F)cc(F)c1 1857654380 PQBJZTOGJVTDLY-MDWZMJQESA-N 285.249 3.183 30 1 CGEF CC(=O)ON(/C=C\C(=O)C(C)(C)C)Cc1ccccc1 38527020 MHNWZOCABKXDKJ-KHPPLWFESA-N 275.348 3.096 30 1 CGEF C=C(C(=O)c1ccc(Cl)cc1)n1c(=O)[nH]c2ccccc21 29319035 XEWYGWIYNKULLM-UHFFFAOYSA-N 298.729 3.337 30 1 CGEF C=CC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 28364949 RZHUEYWKTMBQPW-UHFFFAOYSA-N 252.269 3.049 30 1 CGEF O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)NC1CC1 64573383 YCZXIDYLPDMJNU-UXBLZVDNSA-N 293.366 3.481 30 1 CGEF CCCC#CC#CCC/C=C\C=C\C(=O)NCC(C)C 31970612 CAZNLADLZFVEBY-FSALDASDSA-N 271.404 3.458 30 1 CGEF COc1ccc(C(=O)/C=C/c2ccc(C=O)cc2)cc1 84688007 HXQZRXSTLCVMJN-IZZDOVSWSA-N 266.296 3.404 30 1 CGEF O=C(/C=C/c1cc(O)c2ccccc2n1)c1ccncc1 141241260 RELMBEAJKYEWCK-AATRIKPKSA-N 276.295 3.232 30 1 CGEF COc1cccc(C#Cc2ccc3ccccc3n2)n1 95586532 HIDOYTZRKJHFDK-UHFFFAOYSA-N 260.296 3.038 30 1 CGEF O=C(/C=C/c1ccc(O)cc1)CCc1ccc(O)cc1 238773918 JHRMROJFMCSWOU-VZUCSPMQSA-N 268.312 3.313 30 1 CGEF N#Cc1ccc2c(C(=O)c3ccc4nccnc4c3)coc2c1 587277950 JBPKNRWQBXEFHR-UHFFFAOYSA-N 299.289 3.479 30 1 CGEF C=CCc1cccc2[nH]c(-c3ccc(CO)cc3)nc12 586895773 XZGNXUJSQPPOMA-UHFFFAOYSA-N 264.328 3.451 30 1 CGEF N#Cc1nc(Nc2ccccc2)nc(NC2CCCCC2)n1 13831208 VOQULOYAZPOGGA-UHFFFAOYSA-N 294.362 3.231 30 1 CGEF C=C(C)[C@@H]1C(=C)[C@H](OC(=O)C(C)=CC)C=C[C@H]1OC(C)=O 2356419411 RKKBWVQDKFNHOQ-BZUAXINKSA-N 290.359 3.114 30 1 CGEF N#Cc1cccc(-c2csc([C@@H](O)c3ccco3)n2)c1 61928907 XUQVBGCAOMVPNB-AWEZNQCLSA-N 282.324 3.356 30 3 CGEF C=C1C[C@@H]2C[C@H](C(C)C)CC[C@@H]2C=C1[C@H]1C[C@H](O)C(=O)O1 2356562582 XGQCVHNPQMRYDI-VFPIZLKKSA-N 290.403 3.238 30 1 CGEF CNCC[C@@]1(C)[C@H]2CC[C@@H](C)[C@@]13CC(=O)C(C)=C3C2 2356565293 VHQHXQZNFNQVAX-NYUZSIGZSA-N 261.409 3.328 30 1 CGEF C=C(C)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(C)=C2[C@H]1OC(C)=O 2356639595 VVQBDBJUDRAIIN-JAMKOXHTSA-N 276.376 3.446 30 1 CGEF COc1cccc(-c2ccn(CCC(C)C)c(=O)c2C#N)c1 84758228 CMQYLUOQMIBJQA-UHFFFAOYSA-N 296.370 3.442 30 1 CGEF Cc1ccc(O)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1 299828418 VLKGTCRDKUBCAC-OQLLNIDSSA-N 271.276 3.055 30 1 CGEF CCCCC[C@H](O)CC(=O)C=Cc1ccc(O)c(OC)c1 2356366924 SQSCGIWEWIDSLF-AWEZNQCLSA-N 292.375 3.314 30 1 CGEF CC(C)(C)[C@H](C#N)C(=O)NCCc1ccc(Cl)cc1 103178069 RPIYFLJFZUXJAJ-CYBMUJFWSA-N 278.783 3.185 30 1 CGEF COC(=O)C=C(C)C=C[C@@H]1C(C)=CC(=O)CC1(C)C 2356444762 HZJUGZNTFKMJQC-CQSZACIVSA-N 262.349 3.223 30 1 CGEF CC=C(COC(C)=O)C[C@@H](S)CCC[C@H]1C=CCO1 2356508606 KBQXAOYPWFELJJ-GJZGRUSLSA-N 284.421 3.310 30 1 CGEF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C(C(C)=O)O[C@H]12 2356735768 PTWBEKWKZBAVAF-BYMSMCERSA-N 292.375 3.172 30 1 CGEF C=CCN1CC[C@]2(CC)c3cc(O)ccc3C[C@H]1[C@@H]2C 31362011 DVLZNYFUUUDCOL-KKXDTOCCSA-N 271.404 3.493 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc2nc[nH]c2nc1C 587903605 UXEBAGVUEMVGJV-UHFFFAOYSA-N 297.745 3.328 30 1 CGEF O=C1C=C(c2ccccc2)S(=O)c2ccccc21 13604212 QGMPXYBAXDVOTR-UHFFFAOYSA-N 254.310 3.032 30 1 CGEF C=C1CC/C=C(/C(=O)O)C[C@H](OC(C)=O)[C@H]2[C@H]1CC2(C)C 14445348 VOKSPRWKHJDPFK-XBMUVROFSA-N 292.375 3.332 30 1 CGEF O=C1C(C2=C(O)c3ccccc3C2=O)=Nc2ccccc21 6529695 BAKONHLLIOUFIF-UHFFFAOYSA-N 275.263 3.121 30 1 CGEF aggregator CCCCCCCCC=CC#CC=COC[C@@H](O)CO 2356597282 BPDWNJUQPWBHGB-KRWDZBQOSA-N 280.408 3.180 30 1 CGEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)CC[C@H]12 2356728842 VXFNVIHVVVUWQL-BZUAXINKSA-N 290.359 3.092 30 1 CGEF C=CC(C)(C)c1nc2cc(Br)cnc2[nH]1 587954106 COSHETDLXFBTDD-UHFFFAOYSA-N 266.142 3.184 30 1 CGEF N#Cc1cccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c12 586878250 BOKYZEASORKOGP-HJWRWDBZSA-N 289.294 3.303 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)cnc1Cl 587903354 PFQJXADTSBHRQL-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF C=C[C@H](O)C#CC#C[C@H](C=CCCCCCCC)OC 2356625830 ATAPIWUGAQVIQM-ROUUACIJSA-N 274.404 3.472 30 1 CGEF C=C[C@@H](O)C=CC#C[C@@H](O)C=CCCCCCCC 2356682406 LCHMNLCUPRABCV-SJORKVTESA-N 262.393 3.371 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CC[C@H](C(C)C)C[C@@]12OC(C)=O 2356791060 GIZKKCZWNXSGTP-LUKYLMHMSA-N 280.408 3.462 30 1 CGEF CCCCCCCCCCCCNC[C@H](N)CCN 43335327 CAJDFPMKGMISQB-MRXNPFEDSA-N 271.493 3.173 30 1 CGEF Cc1cccc(-n2cc(-c3cccc(C#N)c3)nn2)c1 81388461 VSTSNWKCHSTTBZ-UHFFFAOYSA-N 260.300 3.114 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)C#N)c1 587904708 UVLGTIOGYYSZFV-UHFFFAOYSA-N 295.725 3.455 30 1 CGEF N#Cc1ccc(-c2csc(-c3cnco3)n2)cc1 587921709 TWGKYZPVIJCWSC-UHFFFAOYSA-N 253.286 3.337 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc(C)c1 587905100 KVMZERYRLMIDJR-UHFFFAOYSA-N 257.720 3.452 30 1 CGEF COc1ccc(Cl)cc1C#CCc1ccccc1CO 587898877 SXIJVKXYGRVXDP-UHFFFAOYSA-N 286.758 3.435 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc(F)c1F 587917736 PFFZFWOFCZVCLO-UHFFFAOYSA-N 279.673 3.422 30 1 CGEF C#Cc1cccc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1 586880689 QDCOSFHQPBNPBJ-UHFFFAOYSA-N 271.682 3.399 30 1 CGEF Cc1cc(NN/C=C2\C=CC=CC2=O)c2ccccc2n1 13124073 PBVYQLNMVCLYCQ-ACCUITESSA-N 277.327 3.039 30 3 CGEF COc1cccc([C@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)c1 169730703 JBMOEMNFEHRISQ-ZBFHGGJFSA-N 294.310 3.042 30 1 CGEF C=CCN1CC[C@@]2(C)c3c(O)cccc3C[C@H]1C2(C)C 100796868 SAEHOXMUWQDXBK-YJBOKZPZSA-N 271.404 3.493 30 1 CGEF C=CC(C)(C)[C@H]1c2occc2C(OC)=C2C=CC(=O)O[C@@H]21 2356401405 CRBIQVBSZSXRGV-BBRMVZONSA-N 286.327 3.428 30 1 CGEF CCN[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1 38777475 SPOMJORBQNBLFJ-QWHCGFSZSA-N 253.349 3.285 30 1 CGEF CCCCCCCCC/C=C1\C(=O)O[C@](C)(OC)[C@@H]1O 85562637 HYRMWBVOZFMSIF-QFZKEODISA-N 284.396 3.334 30 1 CGEF N#Cc1cccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc12 586909287 WPIWDCWNYKDNSG-UHFFFAOYSA-N 289.294 3.073 30 1 CGEF COC(=O)C[C@@H]1CCC(=O)/C1=C\CCc1ccccc1 1857772379 SDRFIDCHUMKWFS-BUYRESAOSA-N 272.344 3.088 30 1 CGEF N#C[C@@H](c1ccc(O)cc1)[C@@H](C#N)c1ccc(O)cc1 27431907 CVYGUAJDEHYTCH-HOTGVXAUSA-N 264.284 3.012 30 1 CGEF CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCCC 84654209 QDSJGQCFGDOLHM-AGFGORMFSA-N 250.338 3.057 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(O)c1OC 587900686 SVDZOEQTILPLBO-UHFFFAOYSA-N 288.730 3.463 30 1 CGEF C=C(C)CO[C@H]1CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587402910 IYTUETJOWMWUAN-RDJZCZTQSA-N 287.359 3.036 30 1 CGEF C=CCNCC(=C)C#Cc1cc(Cl)ccc1OC 587898148 DKRZGLVKHNFDLO-UHFFFAOYSA-N 261.752 3.032 30 1 CGEF Oc1ccccc1/C=N/c1nc2c(O)cccc2s1 241285 HFZZOVUPQHSFMR-OVCLIPMQSA-N 270.313 3.458 30 1 CGEF COc1cccc(/C=C/C(=O)c2c(O)cccc2O)c1 1772589355 ITDVJWSOQMKIIT-CMDGGOBGSA-N 270.284 3.003 30 1 CGEF COc1cccc(C(=O)[C@H]2O[C@@H]2c2ccc(F)cc2)c1 1772584294 DWKWJVMGTDWFLE-HZPDHXFCSA-N 272.275 3.157 30 1 CGEF COc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1 166048420 AIEDJCPXMWFZTM-UHFFFAOYSA-N 280.279 3.037 30 1 CGEF COc1ccc(NC(=S)N/N=C/c2cccs2)cc1 6299331 UDXDSWVZNFIGLG-NTEUORMPSA-N 291.401 3.077 30 1 CGEF C[C@]12CCCC3=C(Br)C(=O)C=C[C@@]31OCC2 203764165 GBKUBMKJHWQABC-CHWSQXEVSA-N 283.165 3.124 30 3 CGEF N#Cc1ccc2c(c1)OC[C@H]1CN(Cc3ccccc3)C[C@H]21 26179551 IQHWFEDHUISJOL-AEFFLSMTSA-N 290.366 3.166 30 1 CGEF CC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O 299861928 IVYBPZBZTKMEIM-GHRIWEEISA-N 275.279 3.492 30 1 CGEF Cc1ccc(C(=O)O/N=C2/CCCC[C@@H]2CN(C)C)cc1 5888152 GNEZLOZHKMTYSP-ZMMDAZFZSA-N 288.391 3.260 30 1 CGEF C#C/C=C/[C@@H]1[C@@H](O)CCC[C@]12CCC[C@@H](CCC=C=C)N2 14439834 FQVXLUMKQROGDW-PBLAHRRRSA-N 285.431 3.339 30 1 CGEF N#C[C@@H]1C(=N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1F 169721869 CKMNPQNDGGLZRD-IINYFYTJSA-N 284.290 3.064 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC(=O)[C@@H](C)[C@@H]2C1 2356331807 RLGFHKHTPKPCDA-OZTPJHRESA-N 250.338 3.049 30 1 CGEF O=C1C(Cl)=C(NNc2ccccc2)C(=O)c2ccccc21 6578434 QENRMKODCHJLDD-UHFFFAOYSA-N 298.729 3.133 30 1 CGEF C=C[C@H](O)C#CC#CCC=CC(=O)CCCCCC 2356522205 YZWYOFZHILRDNO-INIZCTEOSA-N 258.361 3.026 30 1 CGEF CC1=CC(=O)OC[C@@]2(C)O[C@H]2CCC(C)=CCC1 2356605150 VGUQENRWYHPLGV-DZGCQCFKSA-N 250.338 3.154 30 1 CGEF Cc1ccc(C#Cc2cc(Cl)cc(C#N)c2)nc1 71295318 ZVYCURFJPLDNOC-UHFFFAOYSA-N 252.704 3.315 30 1 CGEF CCOc1ccccc1-c1nc(CN(CC)CCC#N)co1 72182711 HGWMQOOSUFWIFW-UHFFFAOYSA-N 299.374 3.476 30 1 CGEF COC(=O)/C=C/C(=NNc1ccccc1)c1ccccc1 253907969 VRKKUAQKBLSVLY-BBLMXJELSA-N 280.327 3.232 30 3 CGEF CC#CCCCCCCCc1nc2cc(=N)[nH]cc2[nH]1 587956640 ISBOYYRMBCUZPA-UHFFFAOYSA-N 270.380 3.277 30 1 CGEF CC(=NCCc1ccccn1)c1cc2ccccc2oc1=O 2356314089 FAHQBTJZKOTWST-UHFFFAOYSA-N 292.338 3.240 30 1 CGEF C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C#N)C(C)(C)C 29345545 QPLWPYRSFCLKPQ-DZGCQCFKSA-N 272.392 3.310 30 1 CGEF CCCN=C1CC(C)(C)CC(=O)[C@@H]1C(=O)CCC 2356874381 YVNUZQFHZDFUOJ-AWEZNQCLSA-N 251.370 3.212 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2cnc(Cl)cc2[nH]1 587157934 PWBNLGWFNLJVOS-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF [N-]=[N+]=Nc1cc(Cl)ncc1Cn1ccsc1=N 13474377 PVDYQYBFQJBKNX-UHFFFAOYSA-N 266.717 3.068 30 1 CGEF CN(C)c1cccc(C(=O)/C=C/c2ccncc2)c1 13602135 CUHMNSZAJGPXNQ-VOTSOKGWSA-N 252.317 3.044 30 1 CGEF C=CC(C)(C)c1cc(O)c(C=CC(C)(C)O)cc1O 2356419272 LXQUYFOONKATDQ-UHFFFAOYSA-N 262.349 3.346 30 1 CGEF C#CC#CCC=CCCCCCC(=O)NCC(C)C 2356389781 HCEUPTTYCDQZJN-UHFFFAOYSA-N 259.393 3.292 30 1 CGEF CN1C[C@H](CC#N)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21 3630833 LBMFWYCMCHRLBU-DIOULYMOSA-N 265.360 3.042 30 1 CGEF biogenic CCCCC[C@@H]1C(=O)C(Cl)=C[C@H]1CC(=O)OC 40845932 BZHWXNNGGCQDHY-UWVGGRQHSA-N 258.745 3.068 30 1 CGEF CCC[C@]1(C(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21 49048926 ZVMAUJGPRGDYHO-KRWDZBQOSA-N 298.342 3.001 30 1 CGEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 141735556 HCKPJXLKCCFLEX-BIMULSAOSA-N 262.349 3.057 30 1 CGEF C[C@@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC(=O)O2 253639426 FQQHVSFAMZVCCT-OWVAZHOYSA-N 274.360 3.034 30 1 CGEF CC[C@H]1OCCC[C@@H]1c1nc2cccc(C#N)c2[nH]1 586913982 SWLGEILPOXMFMY-WCQYABFASA-N 255.321 3.107 30 1 CGEF CCCCCC#C[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587405230 JXFRIWUAOMZFOM-ZDUSSCGKSA-N 271.360 3.495 30 1 CGEF Cc1cnc(Cl)c2[nH]c(-c3ccc(O)c(C#N)c3)nc12 587187081 AOMQVSUSAHISJR-UHFFFAOYSA-N 284.706 3.164 30 1 CGEF CC(=O)/C=C/[C@@H]1[C@](C)(O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]21C 13485259 BQUAFPABUCARCY-RQZASCOOSA-N 294.435 3.096 30 1 CGEF in-man C#CC=C[C@@H]1[C@H](O)CCC[C@@]12CCC[C@H](CCC=C=C)N2 2356414070 FQVXLUMKQROGDW-MANSERQUSA-N 285.431 3.339 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC[C@@H](OC(C)=O)[C@]2(C)C1 2356449364 JSANAILUYYDJOG-IUOUKBECSA-N 294.391 3.411 30 1 CGEF COC(=O)C=C1C(=O)C[C@@H]2C=C(C)CC[C@H]2C1(C)C 2356799891 PKGIYLHNDMDARM-NWDGAFQWSA-N 262.349 3.057 30 1 CGEF Cc1[nH]nc2nc(O)cc([C@H]3CC[C@H](CC#N)CC3)c12 1911583315 ZPCWQNHNXIMUEY-XYPYZODXSA-N 270.336 3.159 30 1 CGEF Cc1nc(C#Cc2ccc(NC3CCC3)nc2)cs1 137287312 FOCNUVMAABJXOO-UHFFFAOYSA-N 269.373 3.211 30 1 CGEF C=CCN1[C@@H](C)C[C@@]2(C)C[C@@H]1Cc1ccc(O)cc12 40375113 IXUZILCGFSCJRF-JDFRZJQESA-N 257.377 3.245 30 1 CGEF N#Cc1ccc2c(C(=O)c3ccc(C(=O)O)cc3)coc2c1 587277918 BELXYYUHJCPEFP-UHFFFAOYSA-N 291.262 3.234 30 1 CGEF Cn1c(C#N)ccc1-c1ccc(O)cc1C(F)(F)F 1772575232 QTDUAWZTPWINIM-UHFFFAOYSA-N 266.222 3.288 30 1 CGEF Cc1cc(O)c(C(=O)/C=C/c2cccc(Cl)c2)c(=O)o1 5296405 ATEAHNMIZFQBEQ-AATRIKPKSA-N 290.702 3.203 30 1 CGEF C=C[C@H](O)[C@H](O)C=CC=CC=C[C@@H](C)[C@H](C)C=CC 2356341373 MPGRCXRDQITIIJ-WCXIOVBPSA-N 262.393 3.411 30 1 CGEF Cc1nc(C#Cc2ccc(-c3ccncc3)nc2)cs1 28341284 YGFYDAOIGCRBFD-UHFFFAOYSA-N 277.352 3.308 30 1 CGEF C=C(C)[C@H]1Cc2c(cc(O)c(C(=O)[C@@H](C)CC)c2O)O1 2356380032 OSZVUNAFZZWWGU-JOYOIKCWSA-N 276.332 3.206 30 1 CGEF O=C(OC[C@@H]1CO1)c1ccc(CCc2ccccc2)cc1 84619878 NYDUBUPLYJUACQ-KRWDZBQOSA-N 282.339 3.027 30 1 CGEF CNCC[C@@]1(C)[C@@H]2CC[C@@H](C)[C@]13CC(=O)C(C)=C3C2 85549729 VHQHXQZNFNQVAX-AQMVCYDESA-N 261.409 3.328 30 1 CGEF biogenic,in-vitro N#Cc1c(-c2ccccc2)cc(-c2ccc[nH]2)nc1N 40918285 ODNMCOQRYNWFFM-UHFFFAOYSA-N 260.300 3.198 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(SC)cn1 587919176 IJRNAXLYCSSVBR-UHFFFAOYSA-N 290.775 3.260 30 1 CGEF N#Cc1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c1 587088617 QMMYNFYZMJSZTN-SNVBAGLBSA-N 288.301 3.184 30 1 CGEF N#Cc1cc(Cl)c2[nH]c([C@@H](N)c3ccsc3)nc2c1 587024670 DRERMOWLQHWEKA-NSHDSACASA-N 288.763 3.198 30 1 CGEF CCCc1c(O)ccc2c1O[C@@](CC#N)(C1CC1)CC2=O 587469598 NXQPFJDQUKUXQP-QGZVFWFLSA-N 285.343 3.372 30 1 CGEF Cc1cc2[nH]c(-c3ccc(C#N)c(F)c3)nc2cc1[N+](=O)[O-] 587142820 FYBUDMOZVHUPDL-UHFFFAOYSA-N 296.261 3.457 30 1 CGEF CCCc1c(O)ccc2c1O[C@]1(CC=CC=CC1=O)CC2=O 587481579 MVVBMZMPBAPZHZ-GOSISDBHSA-N 298.338 3.134 30 1 CGEF C=C[C@H](c1ccccc1)c1cc(O)c(OC)c(OC)c1O 13431264 SGTZMKGDJCXTBM-GFCCVEGCSA-N 286.327 3.433 30 1 CGEF N#C[C@H](c1ccccc1)C1CCN(C(=O)c2ccco2)CC1 206036093 ASCUFYFHBJWRAA-MRXNPFEDSA-N 294.354 3.439 30 3 CGEF S=C(N/N=C/C=C/c1ccco1)Nc1ccccc1 3640904 UAPCOFDJSIHXQL-JBZDNPHWSA-N 271.345 3.265 30 1 CGEF C/C(=N\CCSc1c[nH]c2ccccc12)N(C)C 100827417 SNPWKUXMQOLECO-RVDMUPIBSA-N 261.394 3.240 30 1 CGEF C=C[C@H](O)C#CC#CC[C@@H](O)CCCCCCCC 85507979 WNSUMUNACHNURC-IRXDYDNUSA-N 262.393 3.042 30 1 CGEF endogenous,in-man CCCCCCCc1cccc(N2CCOCC2)n1 43649528 QBROJUKALXZDFI-UHFFFAOYSA-N 262.397 3.431 30 1 CGEF Cc1[nH]c(=O)c(Cc2ccc(Cl)cc2Cl)cc1C#N 84671915 VUVPTOUJAZYNDM-UHFFFAOYSA-N 293.153 3.453 30 1 CGEF Cc1onc(-c2ccccc2)c1COc1cccc(C#N)n1 142259725 AYFZLNGJEPJKMV-UHFFFAOYSA-N 291.310 3.496 30 1 CGEF C(#Cc1cc(-c2nc3cncnc3[nH]2)co1)c1ccccc1 586902965 IZGFMYJQECRFTN-UHFFFAOYSA-N 286.294 3.013 30 1 CGEF N#Cc1cc(Cl)c2[nH]c([C@H]3CC[C@@H](O)CC3)nc2c1 586899839 TUYFLCCCRXMQRL-AOOOYVTPSA-N 275.739 3.106 30 1 CGEF COc1cc(C)ccc1OCc1nc2cccc(C#N)c2[nH]1 587563926 KFYSPNZMXRWZHX-UHFFFAOYSA-N 293.326 3.331 30 1 CGEF CC#Cc1nc2cc(OC(C)C)c(Br)cc2[nH]1 587953446 LISZQHBUBOGGNZ-UHFFFAOYSA-N 293.164 3.484 30 1 CGEF N#Cc1nc(Cl)cc2nc(/C=C/c3ccc(N)cc3)[nH]c12 587251603 JQZNBOLUALOEKL-ZZXKWVIFSA-N 295.733 3.236 30 1 CGEF CC(C)/C(=N\NC(N)=S)c1ccc(C(C)C)cc1 1857750906 SLYZTDZNEPZDAY-DTQAZKPQSA-N 263.410 3.003 30 1 CGEF OCCC#Cc1ccc(F)c(-c2noc3ccccc23)c1 206032071 CTKDVTBRVYZBSI-UHFFFAOYSA-N 281.286 3.368 30 3 CGEF CSC1=NC(C)(C)C[C@@]12C(=O)C=Cc1ccccc12 105531 BTFLCXMQEKFOMC-MRXNPFEDSA-N 271.385 3.464 30 1 CGEF [O-]/[N+](=C/c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2 102178428 KFSHZNNXZSPFGE-WOJGMQOQSA-N 271.360 3.290 30 1 CGEF N[C@@H]1Cc2ccccc2C/C1=N/OCCCc1ccccc1 62154014 WZCCQYWEZJGEMF-IDYLYPCZSA-N 294.398 3.118 30 1 CGEF C=CCCCCCCCCC=CC[C@H](O)C[C@@H](O)CO 2356627812 XGZOTDFONIAWEC-DLBZAZTESA-N 284.440 3.344 30 1 CGEF Cc1cc(O)c([C@H](C)CC[C@H]2OC2(C)C)cc1O 36373968 QZCXPMLWPINATB-YMTOWFKASA-N 250.338 3.467 30 1 CGEF COc1cccc(OC)c1C(=O)/C=C/c1cccc(C#N)c1 84615139 UGGIHDODRFCSTL-MDZDMXLPSA-N 293.322 3.472 30 1 CGEF O=C(NO)c1cc2cccc(C(F)(F)F)c2s1 96924289 QLVIXQXYPBGPPV-UHFFFAOYSA-N 261.224 3.039 30 1 CGEF N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccnc3)cc12 473126433 TXOCOARONBTPPC-UHFFFAOYSA-N 271.283 3.045 30 1 CGEF Cc1cc2nc(-c3cnc(C#N)s3)[nH]c2cc1C 587021217 GJJWBVBECMYBGV-UHFFFAOYSA-N 254.318 3.175 30 1 CGEF N#Cc1cccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c12 586878186 AXMAXDBSMSUGHJ-CMDGGOBGSA-N 289.294 3.199 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(OC)c1N 587901120 YLIUZRNGDMQKJG-UHFFFAOYSA-N 287.746 3.339 30 1 CGEF C#C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351840 HNDVVEMGJJXHLS-AEFFLSMTSA-N 296.297 3.282 30 1 CGEF C#C[C@]1(C2CC2)c2cc(Cl)ccc2NC(=O)N1C 8418 RYAIGLAQMMFJFE-AWEZNQCLSA-N 260.724 3.056 30 1 CGEF N#Cc1ccc2c(c1)[C@@H](C1(c3ccccn3)CCC1)NCC2 114980372 WYOAOPQBRIPKMU-SFHVURJKSA-N 289.382 3.262 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@H]2CCC(=O)[C@@]2(C)C1 2356605357 CRXWIWHBLVNJSP-NFOTXUCKSA-N 250.338 3.049 30 1 CGEF C=C[C@H]1CN2CC[C@H]1C[C@@H]2Cc1ccnc2ccc(O)cc12 2356784413 ONIPOSXLSBFFOM-OFQRWUPVSA-N 294.398 3.379 30 1 CGEF CC(C)C[C@H](/N=C/c1c[nH]c2ccccc12)C(=O)O 40859871 GPQPOJWKDXVOEG-VEJKBTLKSA-N 258.321 3.086 30 1 CGEF CC(=O)Nc1nc2ccc(-c3cncc(C#N)c3)cc2s1 299819606 ATLCNPBFKZUOFJ-UHFFFAOYSA-N 294.339 3.188 30 1 CGEF C=CCC(C)(C)c1nc2ccc(C(=O)OC)cc2[nH]1 587954360 QMBUQXCOYIOKLM-UHFFFAOYSA-N 258.321 3.203 30 1 CGEF C=C(C)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@]1(C)O)[C@@]2(C)O 2356439125 FPFMUCXBJAQOOM-FMIBNLNISA-N 264.409 3.137 30 1 CGEF COC(=O)C(C)=C1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C 2356600770 YDUXRLWUHAYUAW-MGPLVRAMSA-N 262.349 3.201 30 1 CGEF Cc1cccc(C#CCOc2cccc(Cl)c2)n1 38147819 VLHQYMIJAJOKGH-UHFFFAOYSA-N 257.720 3.474 30 1 CGEF Cc1cc(O)cc(C)c1/C=C/c1cncc(C#N)c1 40576788 QJPOKLYNFHIKGR-ONEGZZNKSA-N 250.301 3.446 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@H](N)C2 587908286 XVNVVVZEQWWXMI-QGZVFWFLSA-N 297.785 3.174 30 1 CGEF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(/C=[N+](\[O-])C1CC1)O2 13981576 JPWNSJXPTBRUBN-BDLODKHMSA-N 289.375 3.145 30 1 CGEF Cc1cccc2nc(N/N=C\c3ccc(O)cc3O)sc12 1857649519 XEEFBJPWOAHHFH-PXNMLYILSA-N 299.355 3.462 30 1 CGEF Cc1ccc(C2=C(O)c3ccccc3C(=O)C2=O)cc1 103852926 UAJLTTZJLXYUHX-UHFFFAOYSA-N 264.280 3.187 30 3 CGEF C=CC(=O)C#CC#CC(=O)C=CCCCCCCC 2356435362 WFXDNWZWONCJFS-UHFFFAOYSA-N 256.345 3.234 30 1 CGEF N#C[C@H](c1ccc(O)cc1)[C@H](CF)c1ccc(O)cc1 40876742 HSOXABGECKFZEP-HZPDHXFCSA-N 271.291 3.458 30 1 CGEF N#Cc1ccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2c1 586880734 REOCHFDOMHFTNT-VURMDHGXSA-N 289.294 3.199 30 1 CGEF CC[C@@H]1OCCC[C@H]1c1nc2cccc(C#N)c2[nH]1 586913983 SWLGEILPOXMFMY-YPMHNXCESA-N 255.321 3.107 30 1 CGEF C#Cc1cccc(-c2nc3cc(OC)c(OC)cc3[nH]2)c1 586880366 MOPCSQBDXCQXHD-UHFFFAOYSA-N 278.311 3.228 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1O 587900866 RPHSYZNIQAELQE-UHFFFAOYSA-N 286.714 3.267 30 1 CGEF CCO/N=C1\c2ccccc2-c2nc3ccccc3nc21 1857577596 SZIMUBRQQZIXOY-CAPFRKAQSA-N 275.311 3.399 30 1 CGEF Cc1nc2c(NCc3ccccc3)cccn2c1CC#N 26169782 BJTDQWITZVTBGR-UHFFFAOYSA-N 276.343 3.321 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1cc2ccccc2o1 2356663969 BOZTURRMNXQWEL-HLLBOEOZSA-N 296.414 3.419 30 1 CGEF C=C(C)[C@@H](C)N(O)c1ccc(Br)c(C)n1 73196857 NDPFJTOAVFHUPK-SECBINFHSA-N 271.158 3.313 30 1 CGEF COc1ccc2c(=NN=Cc3ccccc3)cc(C)[nH]c2c1 299807412 FACSCIBTNBDOJV-UHFFFAOYSA-N 291.354 3.420 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(C(N)=O)c1 587904294 HRVHLGSMZWPCLU-UHFFFAOYSA-N 299.757 3.156 30 1 CGEF C=CC[C@@](C)(N)c1nc2ccc3nc(C)ccc3c2[nH]1 587257773 MBJIDMAFTVOKNL-MRXNPFEDSA-N 266.348 3.170 30 1 CGEF CC#CCCCCCCCc1nc2cc[nH]c(=N)c2[nH]1 587957011 PCZZSLRFUQZBFS-UHFFFAOYSA-N 270.380 3.277 30 1 CGEF CC[C@]1([C@H](C)S)CC(=O)c2cc(C)cc(N)c2O1 587412451 YWFXAUFWLFPILZ-LKFCYVNXSA-N 265.378 3.010 30 1 CGEF N#CC[C@@]1(C(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587510172 ZNVCFQFQJVFPKA-INIZCTEOSA-N 291.297 3.448 30 1 CGEF C=CCNCc1cc(-c2cc(OC)ccc2OC)ccc1O 12244283 BPFWXPQFZOZNLV-UHFFFAOYSA-N 299.370 3.352 30 1 CGEF C[C@@H]1/C(=N/N)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 103272463 WMICHCVBIKKMHS-DVWCXWKJSA-N 279.387 3.413 30 1 CGEF O=C1C=CC(Cl)=C/C1=C\Nc1nc2ccccc2[nH]1 100452620 QAIFMLUSZOQKRO-CMDGGOBGSA-N 271.707 3.120 30 3 CGEF COc1cccc(C#CC2=CC(=O)CC(C)(C)C2)c1 61921128 ZXJKZOKKERPOTI-UHFFFAOYSA-N 254.329 3.362 30 3 CGEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)C(=O)CCC(=C)[C@H]2C1 2356593012 URCKOVHFRZSLMD-XJKCOSOUSA-N 262.349 3.057 30 1 CGEF C=C1C=C[C@@H](OC)[C@H](C)CC(=O)c2c(C)coc2C1 2356738549 KYVMPRMAGALGDM-BXUZGUMPSA-N 260.333 3.480 30 1 CGEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@@H](OC(C)=O)C[C@@H]12 299805927 DPXBPEOSQDXEQD-HRCADAONSA-N 290.359 3.092 30 1 CGEF COC(=O)c1cccc2nc(-c3ccc(C#N)c(F)c3)[nH]c12 587143718 XCRTWUALPQKSPP-UHFFFAOYSA-N 295.273 3.027 30 1 CGEF CCCCCCCCN=c1[nH]nc(-c2ccncc2)o1 1857748625 CHSXVHRNUIBETK-UHFFFAOYSA-N 274.368 3.326 30 1 CGEF C[N+](C)(C)C[C@@H]1CCCC/C1=N\OC(=O)c1ccccc1 18011505 YMNMKRXNOBTSSU-DUPDJQDOSA-N 289.399 3.096 30 1 CGEF C/C=C1\C[C@H](C(=O)OCC)CCCCCCC1=O 1860190 CRJFPHSOLNTUGY-ACDNVWSCSA-N 252.354 3.425 30 1 CGEF N#CCSc1ccc2nc(-c3ccccc3)cn2n1 4251294 VXBMKMMDZMZPBL-UHFFFAOYSA-N 266.329 3.012 30 3 CGEF O=c1ccc2ccc(/C=N/Nc3ccccc3)cc2o1 27706736 NJOQOUIOLGCYIE-GZTJUZNOSA-N 264.284 3.239 30 1 CGEF CSC(=N/C=C1/C(=O)N(C)c2ccccc21)SC 26816555 UQVQEESUXYVOER-CSKARUKUSA-N 278.402 3.086 30 1 CGEF Cc1ccccc1C=CCCC(=O)NC1=C(O)CCC1=O 2356807687 YABYTVNSTSAIEE-UHFFFAOYSA-N 285.343 3.037 30 1 CGEF COc1ccccc1-c1cc(SC)c(C#N)c(O)n1 39223435 NIKCWUVRVGVJGM-UHFFFAOYSA-N 272.329 3.056 30 1 CGEF CCCCCCCCNC(=O)c1cccc(NC=O)c1O 38155591 PLPCDNOLAWDXHY-UHFFFAOYSA-N 292.379 3.051 30 1 CGEF C=CCN1C[C@H](C)[C@]2(CC)C[C@H]1Cc1ccc(O)cc12 221672039 PJCPRAAXFBSIIN-JOQOYGCGSA-N 271.404 3.493 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2nn[nH]c12 587911466 IHPZYHPQASBQHG-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF CCn1cc(-c2[nH]c3cc(F)ccc3c2C#N)cn1 587634890 AZZYPJMRDPNQQT-UHFFFAOYSA-N 254.268 3.062 30 1 CGEF Fc1cc(F)c2nc(C=NOCc3ccccc3)[nH]c2c1 587190146 KKRHUCYMODODFV-UHFFFAOYSA-N 287.269 3.392 30 1 CGEF C[C@@]1(CS)c2ccsc2CCN1Cc1cccnc1 962997899 MTYOVJZOSCDROI-OAHLLOKOSA-N 290.457 3.346 30 1 CGEF CO[C@@H]1CC[C@@]2(C)O[C@@H]2CC(C)(C)C=CC(=O)[C@@H]1C 1857759736 JYAVQHZBURIQTR-ADSMDIBLSA-N 266.381 3.130 30 1 CGEF N#Cc1cccc(-c2csc([C@H](O)c3ccco3)n2)c1 61928904 XUQVBGCAOMVPNB-CQSZACIVSA-N 282.324 3.356 30 3 CGEF C=C(C)[C@H]1Cc2c(cc(O)c(C(=O)[C@H](C)CC)c2O)O1 2356380030 OSZVUNAFZZWWGU-BXKDBHETSA-N 276.332 3.206 30 1 CGEF CNCC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13CC(=O)C(C)=C3C2 2356565296 VHQHXQZNFNQVAX-XYZKALLWSA-N 261.409 3.328 30 1 CGEF C#CC(C)(C)Oc1ccc2ccc(=O)oc2c1CC=C 26401910 IEZCQCFDJJWVGD-UHFFFAOYSA-N 268.312 3.312 30 1 CGEF C[C@H]1C[C@@](O)(C#Cc2cccc3ccccc23)[C@@H](C)CN1C 32218063 UATGXLFLKRXZBK-FTRWYGJKSA-N 293.410 3.283 30 1 CGEF Cc1nc(C(=O)c2coc3cc(C#N)ccc23)c(C)o1 587277690 CLYSIYSRZFUEKG-UHFFFAOYSA-N 266.256 3.140 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccccc1N 587902883 RJKRGKSPGPWXGZ-UHFFFAOYSA-N 257.720 3.331 30 1 CGEF C[C@H](O)[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194153 SRCAIRHNHZMKBH-GDIGMMSISA-N 292.382 3.231 30 1 CGEF CCc1ccccc1NC(=S)N/N=C(\C)c1ccccn1 18888816 WQDZJTDBQAKPAV-XDHOZWIPSA-N 298.415 3.355 30 1 CGEF CC=C(CC)C1=C(CC(CC)CC)C(=O)[C@](O)([C@H](C)O)O1 2356325592 PQBMCFDITKPAFG-GTNSWQLSSA-N 296.407 3.092 30 1 CGEF Fc1ccccc1/C=N/Nc1cc(N2CCCCC2)ncn1 5003229 IDHBWLJKRKEYGD-RGVLZGJSSA-N 299.353 3.052 30 3 CGEF CCCCCCCOc1ccc(C(=O)O)cc1O 14980566 UXVWKUJCNCLAKT-UHFFFAOYSA-N 252.310 3.440 30 1 CGEF COc1cccc2c1C1=CC(=O)CC[C@@H]1C(C)(C)O2 1631762 ZYHGDNNDJMJQQZ-LBPRGKRZSA-N 258.317 3.229 30 1 CGEF C[C@]12CC[C@]3(C1)C(=CC(=O)c1ccccc13)C[C@@H]2O 26739672 YHXXRUKKXLZIEV-ULQDDVLXSA-N 254.329 3.002 30 1 CGEF Cc1c(O)c(C)c(O)c(C(=O)C=Cc2ccccc2)c1O 2356543122 GOQDNYNXBMUBPA-UHFFFAOYSA-N 284.311 3.316 30 1 CGEF CC1=CCC[C@@H](C(=O)O)CCC(C)(C)C=CC1=O 2356625259 GALFZAGSUZFYSE-GFCCVEGCSA-N 250.338 3.359 30 1 CGEF C#CC=C[C@@H]1[C@H](O)CCC[C@]12CCC[C@H](CCCC#C)N2 2356730057 CMFZDHBDAODUDL-WJFTUGDTSA-N 285.431 3.021 30 1 CGEF CNC[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1 38677377 PUIPTRFLVUMEKQ-JSGCOSHPSA-N 253.349 3.143 30 1 CGEF C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCCC(C)=C2[C@@H]1O 238781937 IAZFTGJFUYMIBY-XJNFMUPTSA-N 278.392 3.382 30 1 CGEF CC[C@]1(C)C[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1 586887786 HYVKLKBBLRBOKE-XHDPSFHLSA-N 250.305 3.210 30 1 CGEF C=CCN1Cc2cccc3c2[C@@H](C1)c1ccc(O)c(O)c1C3 13478194 COYZPLPXUJOQSU-INIZCTEOSA-N 293.366 3.136 30 1 CGEF C=C(CO)[C@@H]1CC[C@@H](C)[C@@H]2CCC(COC(C)=O)=C[C@H]21 14917908 BJAQLHCVKDXVKX-PWBULWKKSA-N 278.392 3.097 30 1 CGEF C#CC#CC/C=C/CCC/C=C\C(=O)NCC(C)C 207236706 AUFSPNOHXVRCBY-TVYJSOOXSA-N 257.377 3.068 30 1 CGEF COc1ccc(C[C@]2(C)SC(O)=C(C)C2=O)cc1 100971080 BEYINARPBXCGHL-AWEZNQCLSA-N 264.346 3.102 30 1 CGEF C=C(C)[C@@H]1OCc2c(ccc3cc(C)cc(O)c23)[C@H]1O 2356396514 NDEYVHJWONZFKS-SJORKVTESA-N 270.328 3.362 30 1 CGEF C#CC=C[C@@H]1[C@H](O)CCC[C@@]12CCC[C@H](CCCC#C)N2 2356730054 CMFZDHBDAODUDL-MANSERQUSA-N 285.431 3.021 30 1 CGEF CC(C)(O)c1ccc(Nc2nc3cc(C#N)ccc3[nH]2)cc1 84688074 GQWZYHWBIWTFGP-UHFFFAOYSA-N 292.342 3.406 30 1 CGEF CC(C)CCCCCC/C=C\C#C/C=C\OC[C@@H](O)CO 140308432 AAYSBNXVIDAGPI-CJJJYPBWSA-N 294.435 3.426 30 1 CGEF C=C1C(=O)O[C@H](CCCCCCCC)[C@@H]1CCO 1772638349 PSIYAXNYFFESNZ-ZIAGYGMSSA-N 254.370 3.217 30 1 CGEF O=C(CCCCCCCC(=O)c1ccccc1)NO 13474400 ZCJNQRRQDXSGEO-UHFFFAOYSA-N 263.337 3.105 30 1 CGEF in-vivo CCC#C[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21 14943902 BQUZOZSWZGUOGM-GFCCVEGCSA-N 284.237 3.002 30 1 CGEF C=C(C)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O 49070516 CUAGAFVIRMPUAL-HNNXBMFYSA-N 264.321 3.044 30 1 CGEF COc1ccc2c(c1)C/C(=C\c1c[nH]c3ncccc13)C2=O 1911578324 OTYRCIPBLBUKKI-XYOKQWHBSA-N 290.322 3.394 30 1 CGEF C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)[C@H](OC(C)=O)[C@@H]12 85757966 QIVOSAOEZNYGQW-PNBKFKSVSA-N 280.408 3.462 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C#N)s1)O2 587412450 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RUZKHDFORGMPDI-ZSOIEALJSA-N 287.278 3.103 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(CC#N)ccc1N 587900333 MINRYWDQGSOPJD-UHFFFAOYSA-N 296.757 3.397 30 1 CGEF CC(C)(C)C(=O)[C@H](C#N)C(=S)Nc1ccccc1 957880365 SQKDTFTXKDHHFR-NSHDSACASA-N 260.362 3.181 30 1 CGEF O=c1c(/C=N/Nc2ccccc2)coc2ccccc12 1772576903 ZHRPFMCUXGXHSV-LICLKQGHSA-N 264.284 3.239 30 1 CGEF CC(C)Cc1cn(-c2ccc(C(=O)O)cc2)cc1C#N 200831621 UQPSALLBEYXPRT-UHFFFAOYSA-N 268.316 3.246 30 1 CGEF N#Cc1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1 5428 PEWGDLTXNPKKLN-UHFFFAOYSA-N 282.387 3.253 30 1 CGEF C=C(C)n1c(=O)n(C(=O)C(CC)CC)c2ccccc21 103204878 BLEINNYPESKTRW-UHFFFAOYSA-N 272.348 3.370 30 1 CGEF N#Cc1cc2cccn2c(C(=O)c2ccc(Cl)cc2)c1N 210518030 YCEVNDJCCNMYHV-UHFFFAOYSA-N 295.729 3.278 30 1 CGEF C=C(C)[C@H]1CCc2cc3c(=O)oc(C)cc3nc2C1 40936009 ZAPVCKRAGKDBPD-NSHDSACASA-N 255.317 3.177 30 1 CGEF C#CC[C@@H](OCN1C=CN(C)/C1=C\N=O)c1ccccc1 197065611 SYRSTAYGZKMMTN-XYGUXCPDSA-N 283.331 3.009 30 1 CGEF COC(=O)/C=C(C)/C=C/[C@H]1C(C)=CC(=O)CC1(C)C 238781550 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O=C(O)c1ccccc1/C=N/Oc1cc(F)cc(F)c1 13611116 WOUAVQDHNYDLCL-CAOOACKPSA-N 277.226 3.076 30 1 CGEF C/C(=C\CN=C(N)N)CC/C=C(\C)Cc1cc(C)co1 6070228 RTXKGOPKSCBFSW-GTAKWKLUSA-N 275.396 3.077 30 1 CGEF CC=C(CC)C1=C(CC(CC)CC)C(=O)[C@](O)([C@@H](C)O)O1 2356325590 PQBMCFDITKPAFG-DIFFPNOSSA-N 296.407 3.092 30 1 CGEF CO[C@H]1OC(O)=C(Cl)/C1=N/c1ccc(C)cc1C 104091007 PLJMFZIRHPGCMD-WZMONFQBSA-N 267.712 3.345 30 1 CGEF CC(C)(C)N/C=C1\C(=O)C=Cc2oc3c(c21)CCCC3 100594273 IGXDFMWGNXZDJX-ZRDIBKRKSA-N 271.360 3.483 30 3 CGEF CCCCCCCCC/C(O)=C1/C(=O)N[C@@H](C)C1=O 102124114 KHTHQNHXMCUIBE-IBPBOOLHSA-N 267.369 3.027 30 1 CGEF CNC[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12 42922581 YENSXXXRKPOXLI-OLZOCXBDSA-N 253.349 3.143 30 1 CGEF N#Cc1cc2c(cc1C#N)Oc1cc([N+](=O)[O-])ccc1O2 299857071 CIWBCWNRQUKSNO-UHFFFAOYSA-N 279.211 3.236 30 1 CGEF CC#CCCCCCCCc1nc2cnncc2[nH]1 587956612 GWCRYIKCNJUDOS-UHFFFAOYSA-N 256.353 3.259 30 1 CGEF CC[C@H](C)/N=C(\O)[C@@]1(C)CCC(=O)N1Cc1cccs1 4892844 CSKKIHDFNKEHQE-XHDPSFHLSA-N 294.420 3.384 30 1 CGEF CCCCCC(=O)N1C[C@H]2C[C@]23C1=CC(=O)c1[nH]cc(C)c13 100952986 UBAIYNGDDOTZBH-KZULUSFZSA-N 298.386 3.084 30 1 CGEF CCCCCCCC=CC(O)=C1C(=O)[C@H]2CCCN2C1=O 2356629798 QPGUMJSECSFGCC-CYBMUJFWSA-N 291.391 3.289 30 1 CGEF O=C(O)CCc1ccc(C#Cc2ccccc2)cc1 45497176 ZOWBFTGCXGCEGY-UHFFFAOYSA-N 250.297 3.104 30 1 CGEF CN(C)Cc1ccccc1Oc1ccc(C#N)cc1 40414508 RQDOQYXVLGVVBA-UHFFFAOYSA-N 252.317 3.412 30 1 CGEF in-vivo N#Cc1ccc(C2=NO[C@@H](Cc3ccccc3)C2)cc1 95583259 PXLRIDIOCCNJAD-INIZCTEOSA-N 262.312 3.294 30 1 CGEF Cc1ncsc1C(=O)c1coc2cc(C#N)ccc12 587279521 KCHUPHJQQHASEE-UHFFFAOYSA-N 268.297 3.300 30 1 CGEF C#CCN1CCC[C@H](CCc2cc(F)c(F)cc2F)C1 1857539280 JBEUCYJIWVUXBS-GFCCVEGCSA-N 281.321 3.382 30 1 CGEF CCN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1Cl 1857559012 UQJWEGOHXONSGB-VOTSOKGWSA-N 286.158 3.211 30 1 CGEF CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1C1CCCCC1 142797417 AIMLHVFFATZTOP-MRXNPFEDSA-N 299.370 3.383 30 1 CGEF CC/C(=N\Nc1cccc(C)c1)c1cnnc(SC)n1 13118503 HVKHQIXXQQKMIB-LDADJPATSA-N 287.392 3.128 30 1 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MYBOQGPFOAQQJY-GHXNOFRVSA-N 254.311 3.294 30 1 CGEF N#C[C@@H]1CCC[C@H]1C(=O)CNC12CC3CC(CC(C3)C1)C2 28114355 HIHMRUZRHWVMEP-YRCZHWOXSA-N 286.419 3.054 30 1 CGEF COC(=O)C1=CC[C@@H](C(C)=CC(=O)CC(C)C)CC1 2356737076 QGBVBYUDRGXELK-CYBMUJFWSA-N 264.365 3.447 30 1 CGEF CCN(CC)CCN=C(C)C1=C(O)C[C@H]2[C@@H]1C2(C)C 2356874692 YYDMVSQWFLSTSH-WFASDCNBSA-N 264.413 3.277 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@]3(CO3)[C@H]2C1 238773922 TVYXUUYVDLOJNA-OSRDXIQISA-N 250.338 3.003 30 1 CGEF Cc1ccc(C#Cc2ncn3c2COc2ccccc2-3)cc1 299863324 KYFAZBYUDNHGIY-UHFFFAOYSA-N 286.334 3.473 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccnc1C#N 587903623 VPJRSSFTTIRRCK-UHFFFAOYSA-N 268.703 3.015 30 1 CGEF COc1ccc(C(=O)O/N=C(/C)c2ccccc2)cc1 6492836 ICSZJWPSCMKODU-ATVHPVEESA-N 269.300 3.276 30 1 CGEF O=C1Nc2cccc(F)c2[C@](C#CC2CC2)(C(F)(F)F)N1 6567299 VPLLJIUFAJVSBV-CYBMUJFWSA-N 298.239 3.132 30 1 CGEF CC(C)(C)[C@@H](C#N)C(=O)NCCc1csc(Cl)c1 103272420 HUKTUGHDUMWFKS-JTQLQIEISA-N 284.812 3.246 30 1 CGEF Oc1ccc(CC/N=C/c2cc(Cl)ccc2O)cc1 28709138 PHIZEIDSBDLSCC-LICLKQGHSA-N 275.735 3.413 30 1 CGEF C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC(=O)O2 27320699 ZGOLSDWJIZVZJT-ZMSDIMECSA-N 272.344 3.098 30 1 CGEF C/C(O)=N/C(=N)N1Cc2cccc3cccc(c23)C1 27846757 LUNDCVFREHJKBN-UHFFFAOYSA-N 253.305 3.067 30 1 CGEF COc1ccc2c(c1)C=C/C(=C\C(SC)=[S+]C)N2C 377814352 HUXDPXXDJRVSAB-ZRDIBKRKSA-N 292.449 3.247 30 1 CGEF C#CCOc1ccc(-c2nc3nccc(Cl)c3[nH]2)cc1 587564831 XUOHYRPPUBDZJY-UHFFFAOYSA-N 283.718 3.290 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(C=O)c1 587903897 UKSVORPJHZUATP-UHFFFAOYSA-N 295.725 3.433 30 1 CGEF C#CCCCO[C@H]1Cc2c1nc1cccc3c1c2CC3 587212984 DXGQPJCJKWTVFZ-INIZCTEOSA-N 263.340 3.361 30 1 CGEF CC=C(COC(C)=O)C[C@H](S)CCC[C@@H]1C=CCO1 2356508607 KBQXAOYPWFELJJ-HUUCEWRRSA-N 284.421 3.310 30 1 CGEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCC)[C@H]3C[C@H]12 82052929 MWYSMPGTXWIZLI-XSDHEKCYSA-N 291.435 3.300 30 1 CGEF C[N@@+]1(CC(=O)c2ccc(F)cc2)CCc2ccccc2C1 248057174 SQAGTIYYVJQEIO-HXUWFJFHSA-N 284.354 3.211 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2nonc2c1 587907272 HYUXQOUAWLDZNN-UHFFFAOYSA-N 284.702 3.285 30 1 CGEF CC1(C)OC(/C=C/c2ccc(F)c(F)c2)=CC1=O 28217981 OZDXRDMJNNFDND-HWKANZROSA-N 250.244 3.240 30 1 CGEF O=C(/C=C/c1ccc2cc(-c3ccoc3)ccc2n1)NO 1911581933 PKGBWLJTHRFLPC-GQCTYLIASA-N 280.283 3.013 30 1 CGEF CON=C(c1ccc(C(F)(F)F)cc1)c1cccnc1 253651111 KXWVAZYHMJVRRN-UHFFFAOYSA-N 280.249 3.499 30 1 CGEF C#C[C@@]1(C2CCC2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962634218 QHXWLZPMSJAMNV-ORAYPTAESA-N 299.414 3.209 30 1 CGEF CC(C)(C)c1ccc(C2=C/C(=C3/C=CC=CC3=O)NN2)cc1 13118862 NHINQWDYJFEFDZ-BMRADRMJSA-N 292.382 3.382 30 3 CGEF CC(=O)O[C@H]1C(C)(C)C(=O)C2=C(OC(C)(C)C=C2)C1(C)C 14439353 VBCXPVGRCSYEBQ-AWEZNQCLSA-N 292.375 3.172 30 1 CGEF C=C1CC/C(OC(C)=O)=C(/C)CC[C@H](C(C)(C)O)C[C@@H]1O 15254897 QZYCUDRAMHSVOE-SKAWWZKSSA-N 296.407 3.092 30 1 CGEF endogenous,in-man C/C=C1\C[C@@H](C(=O)OCC)CCCCCCC1=O 6403500 CRJFPHSOLNTUGY-QQFGACLNSA-N 252.354 3.425 30 1 CGEF Nc1ccnc2ccc(C#Cc3c(F)cccc3F)cc12 1857766090 HQWQTMFVGCMIPH-UHFFFAOYSA-N 280.277 3.495 30 1 CGEF N#CC[C@@H](c1cccc(Cl)c1)c1cnc2c(O)[nH]cnc1-2 100738917 FPUICUCFDVNPGR-NSHDSACASA-N 298.733 3.314 30 1 CGEF CC1=C/C(=C\c2ccccc2)C(=O)[C@](C)(O)C12CC2 25987581 FAJJRNXYTWGMML-UKYUDJEDSA-N 254.329 3.130 30 1 CGEF C=C1CC[C@H](OC(C)=O)[C@@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@H]12 33833821 WSJSOWIYCBJVAH-DRRXZNNHSA-N 280.408 3.318 30 1 CGEF biogenic,in-vitro Cc1[nH]nc2nc(O)cc([C@@H]3C[C@@H]4C[C@H]3C[C@H]4CC#N)c12 1911586016 KGKZRAAHCZTDQA-WRWGMCAJSA-N 282.347 3.015 30 1 CGEF C=C(Cn1cncn1)c1ccc(Cl)cc1Cl 39043264 LIGQIKWAURBLAJ-UHFFFAOYSA-N 254.120 3.298 30 1 CGEF O=C1C(=CNNc2ccc(Cl)cc2)C(=O)c2ccccc21 49785940 CASGYYRWPKMHFK-UHFFFAOYSA-N 298.729 3.220 30 1 CGEF N#Cc1ccc(C2=NO[C@H](Cc3ccccc3)C2)cc1 95583532 PXLRIDIOCCNJAD-MRXNPFEDSA-N 262.312 3.294 30 1 CGEF N#Cc1c(C2CC(F)(F)C2)[nH]c2c(C(=O)O)cccc12 587637152 CSMKJPPLPFCQLU-UHFFFAOYSA-N 276.242 3.250 30 1 CGEF N#Cc1ccc2c(C(=O)c3ccc([N+](=O)[O-])o3)coc2c1 587277923 HXPPSKWUGHFICV-UHFFFAOYSA-N 282.211 3.037 30 1 CGEF Cc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1F 587248646 DGYBZOACTXOMGX-UHFFFAOYSA-N 266.279 3.131 30 1 CGEF Cc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)o1 587638840 WLLJFBXPJDYQBR-UHFFFAOYSA-N 266.256 3.306 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3cnc(Cl)[nH]c-3n2)cc1 587968027 RUXFNEKBGYJECD-SREVYHEPSA-N 298.733 3.162 30 1 CGEF CCCCCC[C@@H]1O[C@H](OC)C=C(CN(CC)CC)C1=O 103191343 PSSRGJLMYDNBHD-HOTGVXAUSA-N 297.439 3.165 30 1 CGEF Clc1ncoc1-c1cn(C[C@H]2CO2)c2ccccc12 103292204 ZRRJSJVBRDMPHS-VIFPVBQESA-N 274.707 3.349 30 1 CGEF COc1ccc(Cl)cc1C#CCc1ccc(C#N)cn1 587898711 PCQKFLZEAYNUBD-UHFFFAOYSA-N 282.730 3.209 30 1 CGEF C=C(C[C@H](O)C(C)=CCCC1=CC(=O)OC1)C(C)C 2356428464 MLDBFIQKOFQUHZ-HNNXBMFYSA-N 264.365 3.159 30 1 CGEF C=CCCCCCC=CCC#CC#CC(=O)CCO 2356541093 OGVBAGLQINKGDM-UHFFFAOYSA-N 258.361 3.028 30 1 CGEF C#CCOc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2 95594098 GCCPSHOVOLBXJO-PZSREKOKSA-N 284.355 3.112 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc2nc[nH]c12 587911509 JPJGHTFZELRCPV-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cccc(C#N)c2[nH]1 587191558 ROQIZLMUAODHEX-LLVKDONJSA-N 288.310 3.446 30 1 CGEF C=CCc1cccc2[nH]c(-c3ccc(N(C)C)cn3)nc12 587194479 GPBLARFLGJTKFC-UHFFFAOYSA-N 278.359 3.419 30 1 CGEF CC(=O)/C=C/C[C@](C)(O)/C=C/[C@H](CCC(C)=O)C(C)C 14485695 UQIXIMAQJBFLTP-HZFHYWCMSA-N 280.408 3.470 30 1 CGEF COc1ccc(/C=C/C(=O)/C=C/c2cccn2C)cc1OC 1857631163 GCBBAYKBKONIGE-OAMUUVBCSA-N 297.354 3.338 30 1 CGEF N#Cc1ccc2c(c1)ncn2-c1ccc2[nH]cc(C=O)c2c1 20407 VQENDYBPFSSMNH-UHFFFAOYSA-N 286.294 3.191 30 1 CGEF C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1C=C[C@H]2O 2356443169 CHPFINFKXBVHBE-WXJALIKYSA-N 284.399 3.431 30 1 CGEF CN(/C=N/c1ccc2c(c1)[C@@H](O)CC2)Cc1ccccc1 101118107 PCAYXHCOLDZGEL-DYGKOUCMSA-N 280.371 3.458 30 1 CGEF C/C(=N/O)c1sccc1NC(=O)Cc1ccccc1 64560590 UQDGDUYEEADLGZ-YBEGLDIGSA-N 274.345 3.128 30 1 CGEF CN1CCC[C@@H]1CCO/N=C1\c2ccccc2-n2cccc21 27521160 XGEHMWGDEOZVML-IWHJNQCMSA-N 295.386 3.044 30 1 CGEF Cc1nc2cccc(CCc3ccccc3)n2c1CC#N 28001009 JRHQZOBAEHHMDP-UHFFFAOYSA-N 275.355 3.494 30 1 CGEF C[C@H]1CN(C)[C@H](C)C[C@@]1(O)C#Cc1cccc2ccccc12 32218062 UATGXLFLKRXZBK-YRNRMSPPSA-N 293.410 3.283 30 1 CGEF Cc1ccc(C(=O)C/C=N/c2ccccc2C(N)=O)cc1 138915321 PCCRWEOFDVVJMW-YBFXNURJSA-N 280.327 3.069 30 1 CGEF CC(=O)OC/C(C)=C/[C@@H]1CC[C@@H](C)[C@H]2CC[C@]3(C)O[C@]123 140962801 XFYJEZCEBAVINO-GGLMBGNOSA-N 278.392 3.480 30 1 CGEF C/C=C/C=C/[C@H](O)C(F)(F)C(=O)/C=C/CCCC 95581671 FKGFOFXDSNOJEH-BDBNHRJGSA-N 258.308 3.430 30 1 CGEF CCCCCC[C@H]1C/C(=N\O)c2c(O)cc(O)cc2O1 299841390 ZOSCCIUJNCZBKM-NRMVZKHRSA-N 279.336 3.398 30 1 CGEF C[C@@H](C#N)c1cccc(-c2nc3cc(N)c(N)cc3[nH]2)c1 587188661 UKTAMKMLNCRUDL-VIFPVBQESA-N 277.331 3.021 30 1 CGEF COc1ccc(Cl)cc1C#Cc1[nH]nc2cnccc12 587912743 XQVAMSVUAABEFH-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF COc1ccccc1/C=C/C(=O)c1cccc(O)c1O 1772625341 KAKVHTAJCQSPLI-MDZDMXLPSA-N 270.284 3.003 30 1 CGEF COc1ccc(N/C(N)=N/C23CC4CC(CC(C4)C2)C3)cc1 5932701 LBWQPVKPWLLFEP-UHFFFAOYSA-N 299.418 3.391 30 1 CGEF O=C(O)c1cccc(O/N=C/c2cc(F)cc(F)c2)c1 13610979 UJQUAYGIZOOACN-CAOOACKPSA-N 277.226 3.076 30 1 CGEF O=C1O[C@@]2(O[C@@H]2c2ccc(Cl)cc2)c2ccccc21 1633468 KSCCPTWNTQSSNP-HIFRSBDPSA-N 272.687 3.435 30 1 CGEF CC(C)(C)NC(=O)C(=O)/C=C/c1ccc2ccccc2c1 72173013 GWHSQJQTOSHOTJ-PKNBQFBNSA-N 281.355 3.337 30 1 CGEF CCC[C@]1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21 34657442 GXCUYACJTXNSGX-KRWDZBQOSA-N 282.343 3.417 30 1 CGEF CC#Cc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587953627 OZUNOVQYJHAJRO-UHFFFAOYSA-N 263.300 3.309 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(C)ccnc1O 587903592 URYHWLBCTVSZIA-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H]1C#N)CC2=O 587470658 VSMVHCBOLBOOJA-GTNSWQLSSA-N 285.343 3.372 30 1 CGEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)CC[C@@H]12 204995637 XENYZNVJFQEFDC-IMWVKMQESA-N 290.359 3.092 30 1 CGEF CC(C)OC(=O)/C=C/C(=O)c1ccc(Br)cc1 1857582656 RVLBIKIWGNLNNK-BQYQJAHWSA-N 297.148 3.140 30 1 CGEF CC[C@H](CCCC(=O)Nc1ccccc1)CCC(=O)NO 1857656219 SAZYUSNRLANPTC-CYBMUJFWSA-N 292.379 3.107 30 1 CGEF COc1ccc(C#Cc2ccccc2)c(CCN(C)C)c1 27710841 GHJUIXSQTXMNQA-UHFFFAOYSA-N 279.383 3.199 30 1 CGEF C=C1OC(=O)/C(=C\CCCCCCCCC)[C@@H]1O 85995142 DGQLNLBCBMJWPH-YBEMTRGBSA-N 252.354 3.485 30 1 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C[C@]2(C)O 45255308 PBLRRGSQVHWSFP-SFHVURJKSA-N 280.371 3.453 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C)c(OC)c1 587909591 VNTJKTZIJLEPAC-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF N#Cc1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1 587034800 HTBYMZWBFKTSIX-CQSZACIVSA-N 295.367 3.353 30 1 CGEF N#Cc1ccc(-c2nc3cc(Cl)ncc3[nH]2)cc1F 587144202 JFVVCCOKVXZTDK-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF CCCC#CC#CCC/C=C/C=C\C(=O)NCC(C)C 13358890 CAZNLADLZFVEBY-NQDQBVNISA-N 271.404 3.458 30 1 CGEF CC=C(C)C(=O)[C@H]1C[C@H]2C[C@H](C(=O)C(C)=CC)[C@@H](C1)N2C 2356607531 LIXXIPLEGUWUFM-YHUYYLMFSA-N 289.419 3.156 30 1 CGEF Oc1ccc(C#CC=CCOc2ccc(O)cc2)cc1 2356625976 GXRXAVMCQJHRCM-UHFFFAOYSA-N 266.296 3.085 30 1 CGEF CC(C)=CC=CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2356871658 CJUSRKOACINWSU-UHFFFAOYSA-N 290.279 3.423 30 1 CGEF N#Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1F 587143683 WDPJEHVSNCDREG-UHFFFAOYSA-N 295.273 3.012 30 1 CGEF COc1cc2c3c(c1)O[C@@](CC#N)(C1CCCC1)[C@@H](C2)C3=O 587430487 UKDMBRSBIJTIKT-KSSFIOAISA-N 297.354 3.285 30 1 CGEF CCOc1ccc(C#Cc2ccc3c(c2)OCO3)cc1 1857750141 SATKPXZMCRBOGK-UHFFFAOYSA-N 266.296 3.214 30 1 CGEF CC1=C(O)C(C)(C)C2=C(C(=O)C[C@@H](c3ccccc3)O2)C1=O 13385404 PIMXUUWVTXYSPZ-ZDUSSCGKSA-N 298.338 3.412 30 1 CGEF Cc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1C 103201879 PUJRSNUHYCLCSJ-AATRIKPKSA-N 284.311 3.316 30 1 CGEF CC[C@@H](C)N(C)c1cc(C(F)(F)F)c(C#N)cn1 28950630 WMYGSHNEJKIIII-MRVPVSSYSA-N 257.259 3.207 30 1 CGEF C=CCCCCCCCCCC=C[C@@H](O)C[C@H](O)CO 2356596330 JFWVTGPGCLTDNM-SJORKVTESA-N 284.440 3.344 30 1 CGEF CCC=CC=C[C@@]1(C)OC(CCC)=C(C(=O)O)C1=O 2356819065 DYPILKLQLBTLGV-OAHLLOKOSA-N 264.321 3.006 30 1 CGEF C=C1CC[C@H]2O[C@]2(C)CC[C@H]2[C@@H]1C[C@@]2(C)C(=O)OC 238735605 IPTFNKWEUGPSTE-STGWMILLSA-N 264.365 3.090 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N)c2[nH]ncc12 587911514 UXROVJOTKVBSLD-UHFFFAOYSA-N 297.745 3.207 30 1 CGEF N#Cc1cccc2[nH]c(-c3ccc(CN=O)cc3)nc12 587190443 OHZJQWKGFPMIDZ-UHFFFAOYSA-N 262.272 3.368 30 1 CGEF C=C[C@]1(C)CC(=O)[C@H]([C@@H](C)C(=O)OC)C[C@@H]1C(=C)C 2356442652 LIUOTEGBNWAUKT-OQMKEHIESA-N 264.365 3.159 30 1 CGEF COc1cccc(/C=N\n2c(C)nc3ccccc32)c1OC 7991570 DIFTYWFUHVLWNQ-WQRHYEAKSA-N 295.342 3.244 30 1 CGEF CC(/C=C(\O)c1ccncc1)=N\c1ccccc1O 101510750 UONIRHZLGOAOSO-JBOZTJCHSA-N 254.289 3.479 30 1 CGEF C=CCc1ccc([C@@H]2C[C@@H]3CC[C@H]([C@@H]2C(=O)OC)N3C)cc1 36271156 PUHQCRVIKOYYRI-WNRNVDISSA-N 299.414 3.154 30 1 CGEF Cc1cc(Oc2ccc(/C(N)=N/O)cn2)cc(C(C)C)c1 72184067 RYLGBYMFVICULG-UHFFFAOYSA-N 285.347 3.400 30 1 CGEF CCCCCCC/C=C/CC#CC#CC(=O)CCO 85857827 RPEMWJNKCDMNGA-CMDGGOBGSA-N 260.377 3.252 30 1 CGEF COc1ccc(N=C(C)C2C(=O)c3ccccc3C2=O)cc1 254096536 VYZZPCGEFWRJMT-UHFFFAOYSA-N 293.322 3.483 30 3 CGEF COc1ccc(Cl)cc1C#Cc1cccc(C#N)n1 587910764 RFPCBGKAAZIGDJ-UHFFFAOYSA-N 268.703 3.015 30 1 CGEF N#Cc1cccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c1 587637667 FQWALFOQGSSOLC-UHFFFAOYSA-N 287.278 3.276 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(O)n[nH]c2c1 587907786 UUJSQEUSDXPWEZ-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF C[C@@H]1CC=CC[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1 587966980 IYOCHOQARKWZLS-ZWNOBZJWSA-N 262.316 3.376 30 1 CGEF COc1ccc2c(c1)Cc1cc(N(O)C(C)=O)ccc1-2 5159949 SFPAEGCYIUPPKK-UHFFFAOYSA-N 269.300 3.009 30 1 CGEF CCCc1c(OC#CC2CC2)c2cc(F)ccc2[nH]c1=O 27025 VXJVRMXXVKKXBD-UHFFFAOYSA-N 285.318 3.369 30 1 CGEF CN(C)[C@@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 3948258 CMJSIPQFDNXSOL-CHWSQXEVSA-N 253.349 3.237 30 1 CGEF CC(=O)O[C@@H]1C[C@@]2(C)C[C@@H]([C@]13CO3)[C@]1(C)CCC[C@]12C 2356546822 RPIPUNFNXUXZEF-ZBURPKILSA-N 278.392 3.314 30 1 CGEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C1)C(C)=CC(=O)C[C@@H]2C 2356702763 SSNRBHZIHVCWJI-GHJWDPDVSA-N 262.349 3.057 30 1 CGEF CCCCCCCCCCCCOC(=O)CN(C)C(=N)N 96908713 AEKJLAYKIYFBGU-UHFFFAOYSA-N 299.459 3.276 30 1 CGEF Cc1cc2cc(/N=C/c3cccnc3N)ccc2[nH]1 618010541 ZEGQBNUHUFICKR-GIJQJNRQSA-N 250.305 3.204 30 1 CGEF CSC(/C=C1/C=Cc2ccccc2N1C)=N\CCCO 377605838 YBIXHWVOFVVNLN-LEGDJLHISA-N 288.416 3.177 30 1 CGEF Cc1c(F)ccc2nc(C#Cc3ccccc3)[nH]c12 587953680 QBKGUPNZNLYSIV-UHFFFAOYSA-N 250.276 3.410 30 1 CGEF Cc1cc(C)c2[nH]c(-c3cnc(C#N)s3)nc2c1 587022156 OJIWNHBDXZPRAX-UHFFFAOYSA-N 254.318 3.175 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3cnccc3[nH]2)cc1 587965354 KLINIWVVYABNPU-SREVYHEPSA-N 263.300 3.162 30 1 CGEF C[C@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(N)C#N 17139819 HUSDDKCTLLCYKF-JEDBISTDSA-N 291.398 3.319 30 1 CGEF COC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C#Cc1cccc(C)c1)C2 103293064 DYEYKXFSEARFGA-OSYLJGHBSA-N 283.371 3.356 30 1 CGEF COc1ccc(/C=C/C(=O)c2ccc(OC)c(N)c2)cc1 103286387 OUKFRQDTYZKLDY-WEVVVXLNSA-N 283.327 3.182 30 1 CGEF CC(C)=CC[C@@H](O)[C@]1(C)O[C@H]1CCc1ccoc1 38954708 DSRTWXPTDMNNHB-ILXRZTDVSA-N 250.338 3.087 30 1 CGEF C=C(C)[C@@H]1O[C@H](C)N(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]12 31500599 KBOWIUHISHXEEI-PTFKWJCZSA-N 282.387 3.429 30 1 CGEF O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)NO 49067374 PMJKWBOBDMWJSM-UHFFFAOYSA-N 298.770 3.125 30 1 CGEF Cc1ccnc2[nH]c(CSc3ccccc3C#N)nc12 586964834 MAHJOEJJUKMTTA-UHFFFAOYSA-N 280.356 3.430 30 1 CGEF COc1c(F)cc(-c2nc3cccc(C#N)c3[nH]2)cc1F 587135017 PQSIAAPPRNNSOA-UHFFFAOYSA-N 285.253 3.388 30 1 CGEF CC1(C)CC(=O)c2c(noc2Cc2ccc(C#N)cc2)C1 1857763768 FHWZHRDWLZHCNY-UHFFFAOYSA-N 280.327 3.292 30 1 CGEF C1CCC(NC(=NC2CC2)NC2CCCCC2)CC1 26495028 KUWREVCTKZZHED-UHFFFAOYSA-N 263.429 3.349 30 1 CGEF C[n+]1ccc([C@H]2O[C@H]2c2ccccc2)c2ccccc21 45369613 OWKKQJKVOOETRD-ZWKOTPCHSA-N 262.332 3.477 30 1 CGEF N#Cc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224819237 DIHJFRDDBNMNJA-UHFFFAOYSA-N 290.301 3.404 30 1 CGEF Cc1ccc([C@H](C#N)c2ccc(F)cc2)nc1C#N 95872990 XXVIZEBGVUMEEY-CYBMUJFWSA-N 251.264 3.056 30 1 CGEF CCCCCC[S@@](=O)C1=CC(=O)c2ccccc2C1=O 95590544 MWVLAUDNGWLVBH-FQEVSTJZSA-N 290.384 3.279 30 1 CGEF CC(C)=N/N=C1\SCC(=O)N1Cc1ccccc1Cl 653916375 JKLWRQLXWWDLQQ-SSZFMOIBSA-N 295.795 3.167 30 1 CGEF COc1cnc(-c2nc3c(C#N)cccc3[nH]2)cc1Cl 587065012 RJGKDWGLITXINI-UHFFFAOYSA-N 284.706 3.159 30 1 CGEF COc1nccc2nc(CSc3ccccc3C#N)[nH]c12 586964514 FZLWIDTWSFIGGM-UHFFFAOYSA-N 296.355 3.130 30 1 CGEF C=CCn1cc(COc2ccc3ccccc3c2)nn1 1772649220 BVCJKEHSWXHDDO-UHFFFAOYSA-N 265.316 3.196 30 1 CGEF CCOc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1 13679067 VMPLQQKQYFKIIQ-CHHVJCJISA-N 298.294 3.113 30 1 CGEF CC#CC#CCCCC/C=C/C(=O)NC[C@@H](C)CC 15146241 HTEAEKZTQDWCBO-VUSFMPOISA-N 259.393 3.292 30 1 CGEF CCOC(=O)c1c(C)c(/C=N/Nc2ccccc2)n(C)c1C 4947667 SLVSXPGULVQAJS-WOJGMQOQSA-N 299.374 3.265 30 3 CGEF NCCN=C1c2ccccc2[C@H]2C[C@@H]2c2ccccc21 27077878 KFZMCFBQWPYOGK-IAGOWNOFSA-N 262.356 3.067 30 1 CGEF CN(C)CCN=C1c2ccccc2CCc2ccccc21 27090644 WLMACKDAAQMPOY-UHFFFAOYSA-N 278.399 3.184 30 1 CGEF CC(C)(C)N/C(=N\c1nccs1)Nc1ccccn1 26166086 KRXMBGHVQDTDOF-UHFFFAOYSA-N 275.381 3.026 30 1 CGEF C=CC(=O)C#CC#C/C=C\C(=O)CCCCCCC 44388092 HPXDLSZVGXBKTQ-QINSGFPZSA-N 256.345 3.234 30 1 CGEF O=C1C=C([C@H](O)c2cccc(Cl)c2)C(=O)c2ccccc21 95587356 ZSTJENCYAJKOBW-MRXNPFEDSA-N 298.725 3.379 30 1 CGEF CCCn1cc(C#Cc2cc(Cl)ccc2OC)cn1 587909453 SFZAJJVJWVQVFT-UHFFFAOYSA-N 274.751 3.355 30 1 CGEF Cc1nc(C#Cc2cnc3ccccc3c2)cs1 13680906 UQLQUSZPLYNDEH-UHFFFAOYSA-N 250.326 3.400 30 1 CGEF C=CCc1ccc(Oc2cc(C=O)c(O)c(O)c2O)cc1 205731295 RHHDLPUNPYIFOT-UHFFFAOYSA-N 286.283 3.137 30 1 CGEF Cc1cc(C)c(NC=C2C=CC(=O)C(O)=C2)c(C)c1 2356347445 QJMPQEUWJRMVPY-UHFFFAOYSA-N 255.317 3.488 30 1 CGEF C=C1CCC=C(COC(C)=O)C(=O)C[C@H]2[C@H]1CC2(C)C 2356469960 JDVSJWBIOCGFMX-GJZGRUSLSA-N 276.376 3.447 30 1 CGEF COc1cc(O)ccc1C(=O)/C=C/c1ccc(F)cc1 96909619 FBDKBUZMOCDNPR-RUDMXATFSA-N 272.275 3.436 30 1 CGEF COc1ccc(-c2nc3ccc(C#N)cc3[nH]2)c(OC)c1C 587788204 RAVLCTFHLFCUSN-UHFFFAOYSA-N 293.326 3.427 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(Cl)cc(F)c2[nH]1 587257566 GPJUTCSQQNNBAL-GFCCVEGCSA-N 253.708 3.105 30 1 CGEF Cn1ccnc1-c1[nH]c2ccc(F)c(Cl)c2c1C#N 587631999 OUCWDLFPRDERFC-UHFFFAOYSA-N 274.686 3.233 30 1 CGEF Cc1occc1C(=O)c1coc2cc(C#N)ccc12 587279301 QZWBMZAKJGCVLH-UHFFFAOYSA-N 251.241 3.437 30 1 CGEF CCCc1c(O)ccc2c1O[C@](CC#N)(C1CC1)CC2=O 587469596 NXQPFJDQUKUXQP-KRWDZBQOSA-N 285.343 3.372 30 1 CGEF CC1=C2C[C@H]([C@@H](C)C(=O)O)CC[C@H](C)[C@@H]2CC1=O 14619493 ZRRRSDGANYJDPM-SPFNVWMYSA-N 250.338 3.049 30 1 CGEF C=C[C@H]1CNCC[C@H]1CC[C@H](O)c1ccnc2ccccc12 14684830 IIBQKFKYTJHZOZ-KHYOSLBOSA-N 296.414 3.460 30 1 CGEF O=C1ON=C(c2cccs2)/C1=C/c1ccsc1 34800385 ZGYWEOGHVWZHNO-TWGQIWQCSA-N 261.327 3.154 30 1 CGEF CC(C)(C)/C(=N\Nc1cccc2cccnc12)C(=O)O 1911577790 AJEXPSNXDGTPHP-AQTBWJFISA-N 271.320 3.133 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(C)(C)S)O2 587408513 CGVVOUOGSFFFEY-OAHLLOKOSA-N 279.405 3.400 30 1 CGEF C#Cc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587445971 QPSWJQDOGTWMLQ-DNVCBOLYSA-N 290.318 3.165 30 1 CGEF Cc1c(-c2nc3ccc(C#N)cc3[nH]2)cccc1[N+](=O)[O-] 587261143 VZMGPTZMKPPBTF-UHFFFAOYSA-N 278.271 3.318 30 1 CGEF CC(C)c1[nH]nc2c1[C@H](Cc1ccccc1)[C@@H](C#N)C(=N)O2 169690851 KLZSPECAEOYXMH-CHWSQXEVSA-N 294.358 3.369 30 1 CGEF C/C(S)=N\[C@H]1c2cc(C#N)ccc2SC(C)(C)[C@H]1O 26636894 UTASYNVBSUQRLO-STQMWFEESA-N 292.429 3.193 30 1 CGEF O=C1CCN(Cc2ccccc2)C=C1C(=O)c1ccccc1 61942787 HELRCBFJEQLRSG-UHFFFAOYSA-N 291.350 3.228 30 3 CGEF CCCC(=O)[C@H]1C(=O)CC(C)(C)CC1=NC(C)C 2356863827 UTJGGCSQMIHDJR-AWEZNQCLSA-N 251.370 3.210 30 1 CGEF Cc1cc(O)cc(C)c1/C=C1\C(=O)ON=C1c1cccs1 34800386 AYPJLDOMFRUAFA-JYRVWZFOSA-N 299.351 3.415 30 1 CGEF Cc1cccc(C#Cc2cc(Cl)cc(C#N)c2)n1 71295785 KPBCHNHJGCLRLO-UHFFFAOYSA-N 252.704 3.315 30 1 CGEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1cccc(C)c1[C@@H]3C(=O)O 71756691 IFYWTLQMNWNCFH-DHXZDTOLSA-N 284.355 3.122 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](C#N)c1cccs1)O2 587411510 CSMHQSWLYKDEDC-RISCZKNCSA-N 298.367 3.280 30 1 CGEF C[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572173 TWOJQLOMDCBWIO-YOEHRIQHSA-N 295.294 3.026 30 1 CGEF CC(C)/C=N/c1cccnc1C(=O)Nc1nccs1 14965661 FSYKBCHJLUIEBF-LZYBPNLTSA-N 274.349 3.149 30 1 CGEF COc1c(C)c(O)cc(O)c1C=CC(=O)c1ccccc1 2356493765 FQYZLFNHAJWQNK-UHFFFAOYSA-N 284.311 3.311 30 1 CGEF CC(=O)O[C@@H]1CC(C)=CCCC(=O)C=C[C@H]2[C@@H]1C2(C)C 2356733850 BESWSXOVDJDSKQ-XHSDSOJGSA-N 276.376 3.446 30 1 CGEF N#CCC[C@H]1CC[C@]2(CCCN(C(=O)c3ccccc3)C2)O1 96019047 ULZGBJZEFSPVAE-WMZOPIPTSA-N 298.386 3.144 30 3 CGEF COc1ccc(Cl)cc1C#Cc1cc(CO)cs1 587919046 QEBAIKZJXOLNEI-UHFFFAOYSA-N 278.760 3.302 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CC#N)o1 587912415 OFSHEWXKGFZCQH-UHFFFAOYSA-N 299.713 3.438 30 1 CGEF CCc1cc(C(=O)c2coc3cc(C#N)ccc23)no1 587278996 YQHAKOYSAWMOSC-UHFFFAOYSA-N 266.256 3.086 30 1 CGEF N#Cc1c(N2CCCCCCC2)[nH]c2cccnc12 13490326 YPTLMGCSTRSHMH-UHFFFAOYSA-N 254.337 3.205 30 1 CGEF C[C@]12C[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3C[C@@H]1CC[C@@H]2O 169338151 MUJXIYICDVNDRP-WXPQKEBOSA-N 274.404 3.489 30 1 CGEF N#Cc1ccc2c(c1)ncn2-c1ccc2[nH]ccc2c1 6466 YJYRFBZSNPRHKU-UHFFFAOYSA-N 258.284 3.378 30 1 CGEF C=C[C@]1(COC(C)=O)CC[C@H](C(C)(C)O)C[C@@H]1C(=C)C 2356415632 QODWLPHYAHFAIW-ZMSDIMECSA-N 280.408 3.485 30 1 CGEF COc1ccc([C@H](C)NC(=O)[C@H](C#N)C(C)(C)C)cc1 103180907 HYEPFQATZGHHIN-FZMZJTMJSA-N 274.364 3.058 30 1 CGEF Cc1ccc(C[C@H](C)NC[C@@H](O)c2cccc(C#N)c2)cc1 45195489 NNXOJWKUNVHHHV-HNAYVOBHSA-N 294.398 3.121 30 1 CGEF N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1 95593823 AMKACOPNIVQTHQ-UHFFFAOYSA-N 289.334 3.170 30 1 CGEF C=CCc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)N3C)cc1 253641128 PUHQCRVIKOYYRI-OWSLCNJRSA-N 299.414 3.154 30 1 CGEF Cc1nc(C(=O)c2coc3cc(C#N)ccc23)cs1 587279765 RHRBRXVBTBKMLU-UHFFFAOYSA-N 268.297 3.300 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccn2nccc2c1 587912782 NZJGPFUROJLYFG-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF C=Cc1cncc(C#N)c1CCc1c(C#N)cncc1C=C 13214486 YYUTVWBHWXJNKJ-UHFFFAOYSA-N 286.338 3.291 30 1 CGEF COc1ccc([C@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)cc1 169730705 CLGGWWZMYOCYLG-ZBFHGGJFSA-N 294.310 3.042 30 1 CGEF C=C(C)[C@H]1OCc2c(ccc3cc(C)cc(O)c23)[C@@H]1O 2356396512 NDEYVHJWONZFKS-DLBZAZTESA-N 270.328 3.362 30 1 CGEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@H](OC(C)=O)[C@H]12 263637668 ORJVLIMAQARNOU-XHSDSOJGSA-N 290.359 3.092 30 1 CGEF CC#Cc1nc2cc(Cl)cc(Br)c2[nH]1 587953451 LQGDLZWJFIQTOX-UHFFFAOYSA-N 269.529 3.350 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)c(C#N)s1 587919160 TXJCWMJESWDPHX-UHFFFAOYSA-N 288.759 3.264 30 1 CGEF C#Cc1ccccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445943 QJTKDXRAGYQHLS-BEFAXECRSA-N 290.318 3.165 30 1 CGEF CC#Cc1ccc(-c2ccc(C(=O)C(=O)O)s2)s1 14620082 MGYRUJYDDGLKCS-UHFFFAOYSA-N 276.338 3.115 30 1 CGEF CNc1ncnc2ccc(-c3ccccc3C#N)cc12 4266909 FEYKPOYANGUKPH-UHFFFAOYSA-N 260.300 3.210 30 1 CGEF N#CCOc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F 224552396 HPJWUWPDEVHZSY-UHFFFAOYSA-N 298.321 3.035 30 1 CGEF N#Cc1ccc2[nH]cc([C@@H]3CC[C@H](N4CCOCC4)C3)c2c1 38684186 HBLFIZWSFUABEH-CABCVRRESA-N 295.386 3.008 30 1 CGEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCO 144314693 PWMRSBPOXWIARE-XNISGKROSA-N 266.381 3.232 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)c(N)cc1F 587914826 DIRGKAGJSGUSKU-UHFFFAOYSA-N 290.725 3.052 30 1 CGEF C/C=C\C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587876235 BEIMAKVCQIFNRT-IHWYPQMZSA-N 282.170 3.232 30 1 CGEF Cc1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1 1772652014 WVUKPAXSYYBWGE-FNORWQNLSA-N 257.245 3.392 30 1 CGEF CC1(C)CC(=O)c2c(n[nH]c2Cc2ccc(C#N)cc2)C1 1857754664 AHMBVSIZJJNZKI-UHFFFAOYSA-N 279.343 3.027 30 1 CGEF CC(C)OC1=N/C(=C2\C=CC=CC2=O)Nc2ccccc21 104030523 QQXXDFUTHDNKAR-DTQAZKPQSA-N 280.327 3.190 30 3 CGEF C#C[C@@H](C)N[C@@H]1CCc2ccc(SC(=O)N(C)C)cc21 27563583 YFDSCOBTZXZXEN-IAQYHMDHSA-N 288.416 3.059 30 1 CGEF Fc1ccc(/C=N\N=c2/cc[nH]c3ccccc23)cc1 64251783 HGWXYWKZPGGNOT-ODLFYWEKSA-N 265.291 3.242 30 1 CGEF C(#Cc1ccccn1)C1=C[C@H](Oc2ccncc2)CCC1 28526784 MIIYQQFUHBXFKC-GOSISDBHSA-N 276.339 3.386 30 1 CGEF CC(=O)O[C@H](C)C=C[C@@H]1C(C)=CC(=O)CC1(C)C 2356537024 HTJRTNBBUDUZOP-BXUZGUMPSA-N 250.338 3.056 30 1 CGEF C=C[C@@H](C[C@@H](O)c1ccc(O)cc1)c1cccc(O)c1 84671217 IZDZWGKGUFAUTJ-YVEFUNNKSA-N 270.328 3.491 30 1 CGEF C=CC[C@]1(O)C=CC[C@H]2[C@H]3[C@@H](OC(C)(C)C)[C@@H]4[C@H]2[C@H]4[C@H]31 195430423 VYCVHKJEURGJOS-HEONSQASSA-N 274.404 3.175 30 1 CGEF COc1ccc2c(c1)C=C/C(=C/C(SC)=[S+]C)N2C 377814351 HUXDPXXDJRVSAB-BENRWUELSA-N 292.449 3.247 30 1 CGEF C[C@@H](C#N)c1cccc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)c1 587189049 XTPZKCXBIKIKCG-VIFPVBQESA-N 293.286 3.160 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])o1 587912836 ZDQYJSIHAOWWKI-UHFFFAOYSA-N 277.663 3.250 30 1 CGEF C=CCC(C)(C)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444815 HAQSYMCVYJIPOE-WBMJQRKESA-N 272.344 3.414 30 1 CGEF CC(C)n1nccc1C(=O)c1coc2cc(C#N)ccc12 587277871 GMZHDUYPGMLOHP-UHFFFAOYSA-N 279.299 3.313 30 1 CGEF N#C[C@@H](c1cccnc1)[C@@H](SCCO)c1ccccc1 1772613360 UXIQZEZIQWDTDQ-HOTGVXAUSA-N 284.384 3.156 30 1 CGEF Cc1cc(NNC=C2C=CC(=O)C=C2)c2cccc(C)c2n1 13124069 HMZUEPRTSUYOFX-UHFFFAOYSA-N 291.354 3.347 30 3 CGEF CN(C)c1ccc2sc(/C=C/C=C/C(=O)NO)cc2c1 13679882 KELSMUFJKPIMJI-GGWOSOGESA-N 288.372 3.042 30 1 CGEF CCCCCCCCCCCCNC(=O)[C@H](N)CCCN 43328167 RXXHEJUZBXBJKV-MRXNPFEDSA-N 299.503 3.090 30 1 CGEF C=C[C@H](O)C#CC#CCC=CCCCCCCCCO 2356448770 ODKNULFBMLGPHW-SFHVURJKSA-N 274.404 3.209 30 1 CGEF CC[C@@H]1OC(=O)CCCCC=C[C@@H]2[C@H](C[C@@H]3O[C@@H]32)[C@@H]2C[C@@H]12 2356820112 FIICQHIPIFWHRY-RRBUHSESSA-N 290.403 3.478 30 1 CGEF C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C 34563505 FZSWHGABTFOPJB-UHFFFAOYSA-N 270.361 3.167 30 1 CGEF C=C(C)C[C@H](COCc1ccc(OC)cc1)OC 82047667 ZHXGJUWHQJBIAQ-OAHLLOKOSA-N 250.338 3.193 30 1 CGEF C#C/C=C\C[C@@H]1CCC[C@@H]2[C@H]1CC[C@H]1CC[C@H](CCO)N12 238754493 IQTIQAXNJBRKRG-LPLFSPBASA-N 287.447 3.360 30 1 CGEF Cc1ccc2[nH]c(=O)c(/C=N/Cc3ccccc3)cc2c1 95596961 XGHXYQKPEBVCPE-XDHOZWIPSA-N 276.339 3.456 30 1 CGEF C=C[C@]1(C)CC(=O)[C@@H]([C@@H](C)C(=O)OC)C[C@H]1C(=C)C 238754465 LIUOTEGBNWAUKT-NFFDBFGFSA-N 264.365 3.159 30 1 CGEF CN(Cc1ccco1)c1ccnc(-c2cccc(C#N)c2)n1 4266186 KALNMHBOQKHFFS-UHFFFAOYSA-N 290.326 3.245 30 1 CGEF Cn1c(/N=C/c2ccccc2[N+](=O)[O-])nc2ccccc21 6456698 JMGAVSQEPJAUSS-MHWRWJLKSA-N 280.287 3.232 30 3 CGEF CC1(C)OC(=O)Nc2ccc(-c3c[nH]c(C#N)c3)cc21 26284349 QCOYBLLEVMJWCT-UHFFFAOYSA-N 267.288 3.351 30 1 CGEF C#C[C@]1(O)CC[C@H]([C@@H]2CCc3cc(O)ccc3C2)C1(C)C 28255968 HOIXFEOLLXNKQH-SUMDDJOVSA-N 284.399 3.298 30 1 CGEF Cc1ccc(/N=N/[C@H](C(N)=O)c2ccccc2C#N)cc1 95592332 AKUOOEHXUBGBLP-CVTQAYBASA-N 278.315 3.177 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)c(O)cc1C 587900829 QZLPVLOOLTVMJW-UHFFFAOYSA-N 287.746 3.345 30 1 CGEF O=CCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528246 ZSLHLHKVBCVKEC-ZDUSSCGKSA-N 272.344 3.268 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc(Cl)n1 587910444 AVWFEHSAKAWQBG-UHFFFAOYSA-N 279.126 3.192 30 1 CGEF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C#N)C(C)C)CC2=O 587470881 WLQQEPAHDFHDGL-XJKSGUPXSA-N 287.359 3.474 30 1 CGEF C[C@H]1CN(C)[C@H](C)C[C@@]1(O)C#Cc1ccc2ccccc2c1 169295605 NBAJUKAFIJTFNK-YRNRMSPPSA-N 293.410 3.283 30 1 CGEF CCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1 27429282 YRNDFACCFHUASX-NTEUORMPSA-N 298.294 3.113 30 1 CGEF O/N=C/c1ccc(-c2ccc(O)cc2)c(Cl)c1O 29136161 UPNYTTDLLBLJGJ-VIZOYTHASA-N 263.680 3.226 30 1 CGEF in-vitro C=CC(C)(C)c1[nH]c2ccccc2c1CCNC(C)=O 2356719206 QNYYNQFTMLZVMA-UHFFFAOYSA-N 270.376 3.310 30 1 CGEF N#Cc1cccc(COc2ccc3occc(=O)c3c2)c1 73198813 BMJHUNBHMOGRSW-UHFFFAOYSA-N 277.279 3.244 30 1 CGEF COc1ccccc1C(=O)/C=C/c1cccc(C#N)c1 84602388 MDQIANFIPJOBRL-MDZDMXLPSA-N 263.296 3.463 30 1 CGEF N#Cc1ccc(COc2ccc3c(=O)ccoc3c2)cc1 89469849 HOZZJXSRIYDDET-UHFFFAOYSA-N 277.279 3.244 30 1 CGEF C=CC(C)(C)[C@@H]1c2occc2C(OC)=C2C=CC(=O)O[C@H]21 238777684 CRBIQVBSZSXRGV-CZUORRHYSA-N 286.327 3.428 30 1 CGEF C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C=CCC[C@]43C=O)[C@H]1CCC2=O 253851030 IMIRMQOMASATMY-ACJWMLNOSA-N 298.382 3.042 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nccc(OC)c1F 587917062 YXKRKPWOXBHHRK-UHFFFAOYSA-N 291.709 3.291 30 1 CGEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(C)n1 587903050 JALVBUPWWMCRIB-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF C=CCC(=O)N1CCC[C@@H](C(=O)c2ccc(Cl)cc2)C1 11933882 SOKCCMNJLOWJSX-CYBMUJFWSA-N 291.778 3.337 30 3 CGEF CCCCCCCCCCOc1cc(C(=O)NO)on1 1857563175 RGWYNCCRXZPBHZ-UHFFFAOYSA-N 284.356 3.313 30 1 CGEF C[C@H]1[C@@H]2C[C@H](C[C@]2(O)C#Cc2ccccc2)C1(C)C 100944032 IALXVCOWTNLGMF-JXSMBQFASA-N 254.373 3.471 30 1 CGEF C=C(C)c1ccc([C@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1 100949856 FIISMIHWBCMEDD-VQHPVUNQSA-N 285.387 3.117 30 1 CGEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](C#N)[C@@H]2O 28568218 IWVYOPUBSXDPSW-KPBQCTKLSA-N 297.398 3.359 30 1 CGEF in-vivo COc1ccc(-c2cc(SC)c(C#N)c(O)n2)cc1 39188419 ZUZDXXHSEMWLSJ-UHFFFAOYSA-N 272.329 3.056 30 1 CGEF Cc1cccc(O)c1C(=O)C1=CCCCN2CCC[C@@H]12 49032617 AZCMQMPXFQYKKJ-AWEZNQCLSA-N 271.360 3.068 30 1 CGEF C=CCCCCC/C=C/CC#CC#CC(=O)CCO 238750252 OGVBAGLQINKGDM-CMDGGOBGSA-N 258.361 3.028 30 1 CGEF N#Cc1nc(Cl)cc2nc(/C=C\c3ccc(N)cc3)[nH]c12 587251602 JQZNBOLUALOEKL-UTCJRWHESA-N 295.733 3.236 30 1 CGEF Cc1cncc(C(=O)c2coc3cc(C#N)ccc23)c1 587278915 WUJNQIOLXUQGHJ-UHFFFAOYSA-N 262.268 3.239 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)[n+]([O-])c1 587910267 SIPROEVGGCIINB-UHFFFAOYSA-N 294.137 3.035 30 1 CGEF N#Cc1cc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)ccn1 963109532 VATQPVYEVKWIJT-FUHWJXTLSA-N 293.345 3.202 30 1 CGEF CCCCCN1/C(=C/C(=O)NO)Sc2ccccc21 13553215 WRWPGPOQLCWOFL-UVTDQMKNSA-N 278.377 3.136 30 1 CGEF C=CCCCCCCCc1cc(OC)cc[n+]1CC(=O)O 14610003 ZIWFPGDHJIFGNS-UHFFFAOYSA-O 292.399 3.136 30 1 CGEF CCCc1nn(-c2ccc(F)cc2)c(O)c1/C=N/C1CC1 103530434 MSSFLJOPTUCARI-VCHYOVAHSA-N 287.338 3.251 30 1 CGEF C=CCC(F)(F)c1ccc([C@@H](C)[S@](C)(=O)=NC#N)cn1 103197892 OAFRETJEXRDORT-SBKAZYGRSA-N 299.346 3.389 30 1 CGEF C=C(C)C[C@@H](O)C[C@H](C)c1cc(O)c(C)cc1O 2356465697 DUOYFVWVQMITCK-CMPLNLGQSA-N 250.338 3.227 30 1 CGEF CCCCCCCCCC=C[C@H](O)[C@H](C)NCC(=O)O 2356805650 VIVWMBUZKPSSSA-GJZGRUSLSA-N 285.428 3.107 30 1 CGEF C/N=C(\S)[C@]1(c2ccccn2)CCCCS1 26731499 QGVLLXVIHPJVGF-GFCCVEGCSA-N 252.408 3.152 30 1 CGEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccccn2)cc1 71318006 KBLBPGMRBVYTTC-QHKWOANTSA-N 278.355 3.443 30 1 CGEF O=C1/C(=C/c2ccccc2)CCCC[C@H]1CN1CCOCC1 38242733 OVLPEZDNVPAPTM-UMADGWCESA-N 299.414 3.162 30 1 CGEF O=C(/C=C/N1CC2CCC(CC2)C1)c1ccccc1O 653863990 XQKIWMTVYXBEIP-MDZDMXLPSA-N 271.360 3.211 30 1 CGEF N#Cc1cccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c12 587015818 BVUUEDYNSMTRFQ-LBPRGKRZSA-N 296.355 3.410 30 1 CGEF CC/N=C(S)/N=N\c1c(O)[nH]c2ccc([N+](=O)[O-])cc12 17860288 CHQYIZFPXOODLW-PFONDFGASA-N 293.308 3.171 30 1 CGEF COc1ccc(NC(=S)N/N=C/c2ccccc2)cc1 7014201 SLNOTRNKRARPKQ-LFIBNONCSA-N 285.372 3.016 30 1 CGEF O=CCOc1ccccc1-c1ccc(F)c(F)c1F 14971084 SHBOZVYTDQJORM-UHFFFAOYSA-N 266.218 3.349 30 1 CGEF O=C(C=CC[C@H]1CC=CC(=O)O1)CCc1ccccc1 2356443341 IRHVCJVCISOATN-INIZCTEOSA-N 270.328 3.006 30 1 CGEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCO 2356534737 PWMRSBPOXWIARE-BFJAYTPKSA-N 266.381 3.232 30 1 CGEF O=C(CCCCCCOc1ccc2[nH]ccc2c1)NO 40812735 YJOHRQFBXILUHS-UHFFFAOYSA-N 276.336 3.003 30 1 CGEF in-vivo C=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@@H](OC)[C@H]12 238751469 XGPNOBAMLGTLFZ-LYYZXLFJSA-N 252.398 3.401 30 1 CGEF O=[N+]([O-])c1cc(/C=N/N2CCCCC2)ccc1Cl 5164023 JTFGUHGHHGWLNE-NTEUORMPSA-N 267.716 3.068 30 3 CGEF Cn1c(/C=C/C(=O)/C=C/c2ccccn2)nc2ccccc21 1857640114 AFPDIGGPEMFIEP-HULFFUFUSA-N 289.338 3.264 30 1 CGEF O=C(O)C(=O)/C=C(\O)c1ccc(Oc2ccccc2)cc1 100870286 LRORBXJLWLYGAX-UVTDQMKNSA-N 284.267 3.032 30 1 CGEF C#CCON1C(=O)C(c2c(C)cc(C)cc2C)=C(O)C1(C)C 103197604 OKQHJUQFZQYETK-UHFFFAOYSA-N 299.370 3.067 30 1 CGEF CC(=O)O[C@@H]1CC(C)=CCCC(=O)C=C[C@@H]2[C@@H]1C2(C)C 2356733849 BESWSXOVDJDSKQ-OAGGEKHMSA-N 276.376 3.446 30 1 CGEF O=C1/C(=C/c2ccccc2)CC[C@@H]1CN1CCCC1 36450122 GLLDPMXHLIGMKA-ASNKMWSDSA-N 255.361 3.145 30 1 CGEF COc1cccc(C(=O)/C=C/c2ccc(C=O)cc2)c1 84688006 NNYIQYMDIZMWEK-MDZDMXLPSA-N 266.296 3.404 30 1 CGEF CCOC(=O)[C@H](C)[C@@H]1C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C 653688006 OHJUJCOYKITUHW-GMIGKAJZSA-N 276.376 3.303 30 1 CGEF COc1ccc(C#Cc2cc(Cl)ccc2OC)cn1 587908100 LJZUNCGTSWZTHA-UHFFFAOYSA-N 273.719 3.152 30 1 CGEF N#Cc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)nc1 587875893 UXJDXOOVXDCAMT-UHFFFAOYSA-N 278.246 3.051 30 1 CGEF C=C1C(=O)O[C@@H](CCCCCCCC)[C@H]1CCO 1772638346 PSIYAXNYFFESNZ-KBPBESRZSA-N 254.370 3.217 30 1 CGEF C=C[C@@H]1C=C2C(=O)C(O)=C3[C@H](CCCC3(C)C)[C@@]2(O)CC1 2356328452 VDNOVWWJPIZQBV-PZROIBLQSA-N 288.387 3.461 30 1 CGEF CC1=NN=C(C)C1=NNc1ccc(Br)cc1 104005363 NKSXXIWQRPYEPQ-UHFFFAOYSA-N 279.141 3.067 30 3 CGEF Cc1cccc(C2(C#N)SCC(N(C)C)CS2)c1 103189915 BTEWPAJTAVPGEP-UHFFFAOYSA-N 278.446 3.082 30 1 CGEF N#Cc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12 28527330 ATMAXGYHJNCXIR-UHFFFAOYSA-N 280.258 3.324 30 1 CGEF COc1c2c(c(C)c3c(C)coc13)[C@@](C)(O)C=CC2=O 2356785040 RDYCCMPPFVHNRL-INIZCTEOSA-N 272.300 3.018 30 1 CGEF C[C@@]1(C=O)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 36088181 XFDLZKMDVPATED-BASLNEPJSA-N 258.361 3.473 30 1 CGEF COc1ccc(C(=O)/C=C/c2ccc(C)s2)c(O)c1O 40834730 AGHNOJBSLZCUGH-FNORWQNLSA-N 290.340 3.372 30 1 CGEF O=C(/C=C/C=C/c1ccncc1)/C=C/c1ccncc1 653793003 ZDQSPFQCVUVQFP-ILKAXWMTSA-N 262.312 3.329 30 1 CGEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc(C#N)c2[nH]1 587191559 ROQIZLMUAODHEX-NSHDSACASA-N 288.310 3.446 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC#N)(c1ccco1)O2 587387964 XRUCYMVQGPZDLO-KRWDZBQOSA-N 296.326 3.335 30 1 CGEF CSc1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2c1 587250021 RCSYGOVPXCJIFY-UHFFFAOYSA-N 280.356 3.406 30 1 CGEF C=C[C@]1(C)CC[C@](C)([C@H](C)C(=O)C=CC(C)(C)O)O1 2356396359 IYHIOPKYJASMTA-DAXOMENPSA-N 266.381 3.033 30 1 CGEF O=C1[C@@H](c2ccccc2)Oc2ccc(Cl)cc2N1O 103221079 VWYGVGARJLUUQD-CYBMUJFWSA-N 275.691 3.196 30 1 CGEF C(#Cc1ccccn1)C1=CC[C@@H](NC2CCCC2)CC1 28526595 YIDWDVLMCROUKN-GOSISDBHSA-N 266.388 3.444 30 1 CGEF COc1c(C#N)c(=O)[nH]c2scc(-c3ccccc3)c12 28819369 GHIRFXMXMCEMPV-UHFFFAOYSA-N 282.324 3.137 30 1 CGEF C=C(C(=O)OC)[C@@H]1CC=C(CCC(C)=O)[C@@H](C)CC1 2356622621 JZZHOKITGPASIG-NHYWBVRUSA-N 264.365 3.447 30 1 CGEF COc1cccc(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)c1 587932796 VUGQCWMNTQQPOK-UHFFFAOYSA-N 298.733 3.082 30 1 CGEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cccc(O)c2[nH]1 587191891 SWZCZBUMPPVABH-SNVBAGLBSA-N 279.299 3.280 30 1 CGEF CCn1c2ccccc2n2c(=O)c3c(c(C#N)c12)CCCC3 1648042 PYMINZCEDGXSDR-UHFFFAOYSA-N 291.354 3.025 30 1 CGEF C=C1CCCC(C)(C)[C@@H]1[C@@H]1O[C@@H]1C(C)=CC(=O)O 2356370101 WXSWBWVLEUINTC-MJBXVCDLSA-N 250.338 3.167 30 1 CGEF C[C@@H]1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100452971 SDOLIJFTCFQHDR-OFVMIXNHSA-N 292.295 3.481 30 1 CGEF Cc1ccc(NC2=C(Cl)C(=O)c3ncccc3C2=O)cc1 103275855 HPVUZBZAMMEGCM-UHFFFAOYSA-N 298.729 3.332 30 1 CGEF Cc1ccc2c(c1)C(=O)/C(=C/c1ccc([N+](=O)[O-])o1)O2 27198051 QHBATEXHHZFLEY-GHXNOFRVSA-N 271.228 3.112 30 1 CGEF C/N=C(\S)[C@@]1(c2cc(C)ccn2)CCCS1 26736539 SLBHDSBIKHBWPR-LBPRGKRZSA-N 252.408 3.070 30 1 CGEF C/C=C/C#CC#C/C=C/C=C/[C@H]1CCC[C@H](OC(C)=O)O1 238763393 RUJMZKBPYAJLKK-BNGRXTKNSA-N 284.355 3.140 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccn1 587913601 YMKVUKNDBVNQPG-UHFFFAOYSA-N 268.703 3.015 30 1 CGEF COc1ccccc1C(=O)/C=C/c1ccc(O)c(O)c1 13834203 RMBNUUQDVHFRTK-SOFGYWHQSA-N 270.284 3.003 30 1 CGEF N=C(CS)NC1c2ccccc2-c2ccccc21 169329487 YVCGULINZMMMOZ-UHFFFAOYSA-N 254.358 3.253 30 1 CGEF Nc1cc2c(cc1C(=O)/C=C/c1ccccc1F)OCO2 27756841 QJZHSZUJBRHAOB-AATRIKPKSA-N 285.274 3.033 30 1 CGEF CC(C)CCCCCCCCC(=O)N(O)CCC(=O)O 96284024 GKYNMRDLPZEFFB-UHFFFAOYSA-N 287.400 3.456 30 1 CGEF C=C1CCC=C[C@H](C)C(=O)[C@@]2(OC(C)=O)[C@@H]1CC2(C)C 263638024 RDGNMEAVASISJN-QEORTHHSSA-N 276.376 3.446 30 1 CGEF N#Cc1ccc2c(C(=O)c3ccc(C=O)cc3)coc2c1 587279446 UOTGVSMRADFMGM-UHFFFAOYSA-N 275.263 3.348 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(C#N)c1C 587907810 GOMSHOPTTIUPBW-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C=O)s1 587920700 MDQITSLGTGDCOT-UHFFFAOYSA-N 277.732 3.017 30 1 CGEF C#CC#CC/C=C/CCC/C=C/C(=O)NCC(C)C 59230689 AUFSPNOHXVRCBY-VQDFZMDMSA-N 257.377 3.068 30 1 CGEF C[C@@]12CC[C@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC(=O)O2 27318067 FQQHVSFAMZVCCT-JLHDYFKBSA-N 274.360 3.034 30 1 CGEF COc1cc(O)ccc1C=CC(=O)[C@H]1C=CC(O)=CC1 2356775402 MKAWKHWIDKHEBG-NSHDSACASA-N 272.300 3.001 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(C)c1 587907556 BPPRBCJDUVGQLH-UHFFFAOYSA-N 257.720 3.452 30 1 CGEF COc1cccc(Sc2cccc(N)c2C#N)c1 20465 SHCOEGYZJNZDIW-UHFFFAOYSA-N 256.330 3.300 30 1 CGEF in-vivo CCCCCCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1 43938713 MCWKRGUQAARPCJ-UHFFFAOYSA-N 295.427 3.396 30 1 CGEF O=C(CS)CCCCCCC(=O)Nc1ccccc1 29133294 UJRMRSNAFIQQLD-UHFFFAOYSA-N 279.405 3.465 30 1 CGEF in-vivo C=C1C(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(COC(C)=O)CCCC3(C)C 85997804 KTMFYMFFCCKGCP-GUSZCTEKSA-N 276.376 3.137 30 1 CGEF C=CCc1c(O)cc2oc3ccc(OC)cc3c(=O)c2c1O 95485919 FRBYDWUPZOHHTN-UHFFFAOYSA-N 298.294 3.095 30 1 CGEF biogenic,in-vitro [O-]/[N+](=C\c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 653786543 QXQLALZYGUFDST-PXNMLYILSA-N 275.691 3.330 30 1 CGEF COCc1cccc(C#Cc2cc(Cl)ccc2OC)n1 587910800 SUVOBKVZAKKKQA-UHFFFAOYSA-N 287.746 3.290 30 1 CGEF COc1cc2c3c(c1)O[C@@](CC#N)(C(C)(C)C)[C@@H](C2)C3=O 587426684 FDRFCWVVUDIRRE-YVEFUNNKSA-N 285.343 3.141 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncc(Cl)cc1N 587910618 KKQWODUHYODXCZ-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nc(C#N)ccc1C 587910599 JKJOBUMSHMTQOD-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF CC[C@@H](C)[C@@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428459 OSJQTSDVHQYOIJ-OMXAPOSASA-N 285.343 3.141 30 1 CGEF N#Cc1ccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2c1 586908134 QLRRZDGMIGWQIQ-LLVKDONJSA-N 291.310 3.015 30 1 CGEF Cc1ccccc1[C@@]1(CC#N)NCCc2c(C)ccnc21 963070687 PSECOPDVAZTDTI-GOSISDBHSA-N 277.371 3.001 30 1 CGEF Cn1c(C#N)cc(Br)c1-c1ccc(O)cc1 1772638098 DJBFQNGXQMAWCW-UHFFFAOYSA-N 277.121 3.032 30 1 CGEF O=C(/C=C(O)/C=C/c1ccc[nH]1)/C=C/c1ccc[nH]1 1857581134 ZNNBVJGJGPEHHG-XTYDYNBASA-N 254.289 3.080 30 1 CGEF O/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1 13114134 RPVYGTLXZZVPHJ-BOPFTXTBSA-N 263.300 3.347 30 1 CGEF N#C/C(=N/Nc1ccc(Cl)c(Cl)c1)C(=O)C1CC1 100475883 TWIPWLJATQLORT-BOPFTXTBSA-N 282.130 3.264 30 1 CGEF CCC[C@H](O)C=CC=CC#CC=C[C@H](CC)OC(C)=O 2356537394 QUJPNYSVSVOAMS-IRXDYDNUSA-N 276.376 3.161 30 1 CGEF C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/C(=O)OC 216281389 NKICMFACZOJHJC-ZICGXABRSA-N 266.381 3.239 30 1 CGEF C=CCCCCC/C=C\[C@@H](C#CC#CC(=O)C=C)OC(C)=O 14454569 OPNUFVCHEBRKQW-HVEPWOEZSA-N 298.382 3.373 30 1 CGEF CC(=O)OCC#Cc1ccc(C#Cc2cccs2)s1 14766075 AOSFEHKJTMLTGH-UHFFFAOYSA-N 286.377 3.124 30 1 CGEF O=C(/C=C/c1cccs1)c1nc(O)c2ccccc2n1 1857617194 UBYLQJCLVBZITR-BQYQJAHWSA-N 282.324 3.293 30 1 CGEF CC#CC#CC#CC=C[C@@H]1CCC=C[C@@H]1C#CC#CC#CC 2356465604 ARWNPFLQSCRGQR-FCHUYYIVSA-N 280.370 3.185 30 1 CGEF CC(C=CC1=C(C)C(=O)CC[C@@]1(C)CO)=CCC[C@@H](C)O 2356508704 NZAAUHVZNQSNCV-KDOFPFPSSA-N 292.419 3.328 30 1 CGEF O=C1C=C2OC=C(c3ccc(F)cc3)c3cccc(c32)C1=O 72108688 XJLWGLBUZWCXLO-UHFFFAOYSA-N 292.265 3.351 30 1 CGEF C=C[C@H](OC(C)=O)c1ccc(OC(C)=O)c(Cl)c1 43194501 IHEXGCPAIRMEIP-LBPRGKRZSA-N 268.696 3.056 30 1 CGEF COc1ccc(Cl)cc1C#Cc1csc(C=O)n1 587921186 WUCCJBNUZLSUTD-UHFFFAOYSA-N 277.732 3.017 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)nc1F 587917835 SMDRLLHRXBYTDE-UHFFFAOYSA-N 289.693 3.095 30 1 CGEF C#Cc1cncc(C#Cc2cc(Cl)ccc2OC)c1 587908387 STBQZOBKHHTWJX-UHFFFAOYSA-N 267.715 3.125 30 1 CGEF CC(C)(C)CC(C)(C)/N=C(\NC#N)Nc1ccncc1 26576655 KWLXFIVZLFBUDA-UHFFFAOYSA-N 273.384 3.135 30 1 CGEF O=C(C=CCCc1ccccc1)[C@@H](O)Cc1ccccc1 2356655103 XNHFFOOEDDLOJY-IBGZPJMESA-N 280.367 3.348 30 1 CGEF CCO[C@H]1O[C@@H]2C=C(C)[C@H]3C[C@@H]2[C@@]13CC(=O)C=C(C)C 197088861 WZVJPNUORQUMIL-ALYAQQCSSA-N 276.376 3.256 30 1 CGEF CCOc1ccc(N=Cc2ccc([N+](=O)[O-])cc2)c(O)c1 254102344 MRXGMFIUMCXPNH-UHFFFAOYSA-N 286.287 3.450 30 3 CGEF N#Cc1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1 587090013 KHPMMKJWUAAOLU-SECBINFHSA-N 277.608 3.358 30 1 CGEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC#N)N1 587731207 HVNAZUQDLZSBDH-SDBXPKJASA-N 297.171 3.251 30 1 CGEF O=C(CCCCCC(=O)c1ccc2ccccc2c1)NO 13474402 AQLMJRZLPWGPGD-UHFFFAOYSA-N 285.343 3.478 30 1 CGEF in-vivo COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1C 14814700 JOWOJLYSOUYSCI-CMDGGOBGSA-N 284.311 3.311 30 1 CGEF CN(O)C(=O)/C=C/c1ccc(-c2ccccc2)cc1 28103871 TUEHLNCQVBWQNV-FMIVXFBMSA-N 253.301 3.214 30 1 CGEF in-vivo C[C@@]1(CO)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27728743 XCQZFNGICWIWML-KKBVYLPWSA-N 260.377 3.267 30 1 CGEF C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1COC2=O 34299968 WWVGOVDLTMQAQT-BBZRVKOSSA-N 286.371 3.057 30 1 CGEF COC(=O)c1ccc(/N=C/CC(=O)c2ccccc2)cc1 169688321 QYBRKOLZTMIJBO-LDADJPATSA-N 281.311 3.449 30 1 CGEF CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)CC(=O)O 2356377941 QLIJDZRMCHOSHG-GWCFXTLKSA-N 252.354 3.439 30 1 CGEF C#CCSc1nncn1-c1ccc(Cl)c(Cl)c1 103282466 KMSBGHDVYZUGHC-UHFFFAOYSA-N 284.171 3.299 30 1 CGEF COc1c(C)c(O)cc(O)c1C(=O)/C=C\c1ccccc1 222840812 PVTAUQXAGOXGNJ-HJWRWDBZSA-N 284.311 3.311 30 1 CGEF CC(=O)OCc1ccc(C#CC=Cc2ccco2)s1 2356606045 AHFCUFWQGLAUPN-UHFFFAOYSA-N 272.325 3.469 30 1 CGEF CC1(C)C=CCC(C(=O)O)=CCC[C@]2(C)O[C@@H]2C1 2356608558 BPOCNJAJEFEHFQ-DOMZBBRYSA-N 250.338 3.311 30 1 CGEF CCCCCCCC[S@@](=O)CC(=O)C(F)(F)F 34803779 WVDSELHSQAACKS-KRWDZBQOSA-N 272.332 3.227 30 1 CGEF in-vivo FC(F)(F)c1ccnc(C#Cc2ccc3ccccc3n2)n1 95587624 OJNAVCGQKWQJFK-UHFFFAOYSA-N 299.255 3.443 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)c2n[nH]cc2c1 587907843 VJHAHBHCZSKOSL-UHFFFAOYSA-N 297.745 3.207 30 1 CGEF C#CCC1(c2nc3cc(F)cnc3[nH]2)CCCCC1 586877777 PAIHLNGVVPSJAX-UHFFFAOYSA-N 257.312 3.322 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(O)cc2n[nH]cc12 587911571 VWYCOEXXKKQDIU-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF C=CC(C)(C)c1nc2c(Br)ccnc2[nH]1 587954280 MVQMOSTZKCXNQW-UHFFFAOYSA-N 266.142 3.184 30 1 CGEF N#Cc1nc(-c2cccc3ccccc23)oc1NC1COC1 169345948 OHRPSQDMEYSFJT-UHFFFAOYSA-N 291.310 3.177 30 1 CGEF COC(=O)[C@@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169372807 JFPRTDXRHXOBRN-FRJURHEUSA-N 288.387 3.447 30 1 CGEF C=C(C)[C@@H]1CC=C2[C@H](O)C[C@H](OC(C)=O)[C@H](C)[C@@]2(C)C1 2356510969 SLKXYDPIYYJVRG-SGXQQNEYSA-N 278.392 3.238 30 1 CGEF C=C(C)[C@@H]1[C@@H]2[C@H](OC(C)=O)C[C@H](C)[C@@H]3[C@@H](OC)C=C(C)[C@@]132 2356793201 KHNWYKYFEPSZJF-ZEKUTPRLSA-N 290.403 3.358 30 1 CGEF COc1ccc(C(=O)/C=C/c2c(O)cccc2OC)cc1 40836046 ABVZHIRFLFTXQS-ZHACJKMWSA-N 284.311 3.306 30 1 CGEF CCCC#CC#CCC/C=C/C=C/C(=O)N1CCCC1 238749064 LBTCUMZRXYUDKA-GCHFJXRNSA-N 269.388 3.308 30 1 CGEF C=C(C)[C@@H]1C(=C)[C@H](OC(=O)[C@H](C)CC)C=C[C@H]1OC(C)=O 238767091 FNRLLDGWMDZJKR-RAEVTNRLSA-N 292.375 3.194 30 1 CGEF C=CCN1CCN(C(=S)SCCCCCC)CC1 653917156 CQCXFTAFHDFLHO-UHFFFAOYSA-N 286.510 3.388 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)nn2c1 587912582 KYTMSPLTIMNCIR-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF CCCCc1ccc(NC2=C(C)C(=O)C(OC)=CC2=O)cc1 1772491036 RFYQGKUTWAUUJW-UHFFFAOYSA-N 299.370 3.397 30 1 CGEF Oc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1 1857555382 MMNQEFJTQDLXSH-XSFVSMFZSA-N 294.398 3.476 30 1 CGEF O=C(O)C(=O)/C=C(\O)c1cccc(Oc2ccccc2)c1 101030116 NEGCARKTDXZGJH-UVTDQMKNSA-N 284.267 3.032 30 1 CGEF C/C(S)=N\[C@@H]1c2cc(C#N)ccc2SC(C)(C)[C@H]1O 26636900 UTASYNVBSUQRLO-OLZOCXBDSA-N 292.429 3.193 30 1 CGEF CC/C(=N\CCc1ccccc1)C1=C(O)CCC1=O 101484006 ILFWAAARCZHZTP-GHRIWEEISA-N 257.333 3.255 30 1 CGEF C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1OC(C)=O 2356645513 TUBPIQOVVYECSB-OAGGEKHMSA-N 290.359 3.092 30 1 CGEF CCCCCCCC=CC=CCCC=C[C@H](O)[C@@H](N)CO 2356664315 PZVYDNWEQXJZPQ-ROUUACIJSA-N 295.467 3.476 30 1 CGEF CCC[C@@H](O)/C=C/C=C/C#C/C=C/[C@H](CC)OC(C)=O 238739959 QUJPNYSVSVOAMS-KVXKKRBVSA-N 276.376 3.161 30 1 CGEF FC(F)(F)c1cccc(/C=N/O[C@@H]2CN3CCC2CC3)c1 95589348 ALUPBHHUYSIASU-MRGVZLDZSA-N 298.308 3.150 30 1 CGEF Cc1ccc2[nH]c(=O)c(/C=N/Nc3ccccc3)cc2c1 95597200 FANXPGHSNNRLRV-WOJGMQOQSA-N 277.327 3.283 30 1 CGEF COc1ccc(Cl)cc1C#Cc1coc(C(=O)O)c1 587910390 YHPWVDUKZQAQJV-UHFFFAOYSA-N 276.675 3.040 30 1 CGEF CN(C)C[C@H]1CC/C(=C\c2ccc(Cl)cc2)C1=O 5882960 KDIDEKOMHOXANB-CNELAYHGSA-N 263.768 3.264 30 1 CGEF O=C(CCCCCCc1ncc(-c2ccccc2)o1)NO 13554046 HUKZXIATPPFLSE-UHFFFAOYSA-N 288.347 3.340 30 1 CGEF C=CCN(CC=C)c1nc(C)nc(Nc2ccc(C)cc2)n1 27434278 PDYHYBYOIPSDST-UHFFFAOYSA-N 295.390 3.410 30 1 CGEF CC1=C2C[C@@H](C(C)(C)CO)CC[C@]2(C)CCC1=O 2356416006 FBUATBCHRJONKT-BLLLJJGKSA-N 250.382 3.491 30 1 CGEF Fc1ccccc1/C=N\N=c1/cc[nH]c2ccccc12 64600082 NNQDPQFGGBVGRR-ODLFYWEKSA-N 265.291 3.242 30 1 CGEF Cc1cccc(/C=N\N=c2/cc(C)[nH]c3ccc(F)cc23)n1 64600058 LDGGINMSVQJODQ-GRSHGNNSSA-N 294.333 3.254 30 1 CGEF COc1cccc(C(=O)C/C=N/c2cccc(O)c2)c1 137635368 COTWRSICYODUHN-RQZCQDPDSA-N 269.300 3.376 30 1 CGEF O=C(/C=C/c1ccc2cccc(O)c2n1)c1cccnc1 141245745 KJZZHBNJAAKITA-CMDGGOBGSA-N 276.295 3.232 30 1 CGEF CC[C@H](C)CNc1cnc2c3c(ccnc13)C=C(OC)C2=O 299822285 PMJBMJOXTUFZIA-JTQLQIEISA-N 297.358 3.271 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(S)c(N)c1 587919056 QQMOTQQDCZSIOP-UHFFFAOYSA-N 290.775 3.014 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2ccnn12 587912763 NMTZWDZVHYTOKW-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncnc1NC1CC1 587903606 UXRBESWZFVGKAX-UHFFFAOYSA-N 299.761 3.113 30 1 CGEF CC(=O)/C=C/[C@@H]1[C@](C)(O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@@]21C 13485261 BQUAFPABUCARCY-VYUXXSEZSA-N 294.435 3.096 30 1 CGEF in-man CCCCCC/N=C(\S)NCc1ccc(O)c(OC)c1 13832561 BMDXQGUUYRTWLD-UHFFFAOYSA-N 296.436 3.357 30 1 CGEF CCCCc1cn(-c2ccc(C(=O)O)cc2)cc1C#N 200826529 CBOOZYFCWLBGKH-UHFFFAOYSA-N 268.316 3.390 30 1 CGEF C(#Cc1cc[nH]c1)CN1CCC(Cc2ccccc2)CC1 26721663 GKJLIOTYBSGCRC-UHFFFAOYSA-N 278.399 3.321 30 1 CGEF N=C(N)N/N=C(/C=C/c1ccccc1Cl)c1ccccc1 64549860 VWUSQAKTOIGAKP-MWGNTOPISA-N 298.777 3.241 30 1 CGEF C#CCNCc1coc(-c2ccc(Cl)cc2Cl)n1 72182691 LORKLJDYQPJONY-UHFFFAOYSA-N 281.142 3.371 30 1 CGEF C=C1CCC[C@]2(C)CC(=O)[C@H]([C@H](C)C(=O)O)C[C@@H]12 138483895 DGCPMKQRXPDXNJ-JUFZMCDQSA-N 250.338 3.049 30 1 CGEF COc1cc([N+](=O)[O-])ccc1/C=C1/Cc2ccccc2C1=O 473144251 AKJNHOFWWKLFSX-LCYFTJDESA-N 295.294 3.426 30 1 CGEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC#N)N1 587732049 KJIWEVNYIFDYJC-SDBXPKJASA-N 297.171 3.251 30 1 CGEF N#Cc1cc2nc(/C=C\c3ccc(N)cc3)[nH]c2cc1C#N 587252121 WSFUYOXYUXKPKF-UTCJRWHESA-N 285.310 3.059 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(O)cccc1OC 587901863 XLPXZVBZBLKPIG-UHFFFAOYSA-N 288.730 3.463 30 1 CGEF CC(C)(C)c1ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c2n1 587187119 BDYFKJAKSGAVJM-UHFFFAOYSA-N 292.342 3.500 30 1 CGEF O=C1C2=Cc3ccccc3CCN2c2ccc([N+](=O)[O-])cc21 5593862 BQXYBAAHTMPEAF-UHFFFAOYSA-N 292.294 3.195 30 1 CGEF CC1(C)CC(=O)C(/C=N/c2ccccc2C(=O)O)=C(O)C1 13739699 WPZCGMKGSSIRDU-RQZCQDPDSA-N 287.315 3.288 30 1 CGEF C=C(C(=O)OC)[C@H]1CC[C@H](C)c2ccc(C)nc2C1 208929523 FPCLZPLGLWECHR-GWCFXTLKSA-N 259.349 3.175 30 1 CGEF C#CCN(CCC=C)Cc1ccc(Br)cc1 1857599193 FOQYMUQGQZAOCQ-UHFFFAOYSA-N 278.193 3.460 30 1 CGEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1COC(C)=O 2356439213 IPVLWMYVEOQNBP-LJIGWXMPSA-N 280.408 3.319 30 1 CGEF C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C\[C@@H](OC(C)=O)[C@H]12 59617650 ORJVLIMAQARNOU-SPTFZKTMSA-N 290.359 3.092 30 1 CGEF endogenous,in-man CC(C)(C)[C@@H](C#N)C(=O)NCc1ccc(Cl)cc1 103180919 DOGMHCOGENWPTR-LBPRGKRZSA-N 264.756 3.142 30 1 CGEF Oc1ccccc1/C=N/Nc1nnc(-c2ccccc2)s1 28462949 HKRMZRDSMHPIBO-MHWRWJLKSA-N 296.355 3.357 30 1 CGEF C=C(C)[C@@H]1C[C@@H]2[C@@H](CC[C@]2(C)O)[C@@]2(O)CC=C[C@H]1C2 2356608661 SERDRNCTCNRDOZ-SJRVDFGRSA-N 262.393 3.057 30 1 CGEF O/N=C1/C[C@@H](O)C(c2ccccc2)=C1c1ccccc1 34189210 BNGXLDDVKDHLPI-SULWINFOSA-N 265.312 3.192 30 1 CGEF Cc1[nH]c2ccc(O)cc2c1/C=C/C(=O)c1ccncc1 84671544 XYQLDILQUVMHHB-HWKANZROSA-N 278.311 3.473 30 1 CGEF N#Cc1cccc2nc(C[C@H]3OCCc4ccsc43)[nH]c12 587033978 ASGZIWOKZFGHPR-CYBMUJFWSA-N 295.367 3.353 30 1 CGEF C=CCc1cccc2nc(-c3nnn(C)c3C(F)F)[nH]c12 587128055 DYXSVKWNOSLCCS-UHFFFAOYSA-N 289.289 3.025 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2c(F)cccc2[nH]1 587157551 OGKMWKNNLWPDAM-UHFFFAOYSA-N 255.227 3.380 30 1 CGEF CC(C)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21 5835611 CZUASZHISYLYCM-CAPFRKAQSA-N 294.358 3.426 30 1 CGEF COc1cccc(C2=C(O)C(=O)c3ccccc3C2=O)c1 1857771252 QMWKUYVXOYJEBY-UHFFFAOYSA-N 280.279 3.044 30 1 CGEF N#Cc1sccc1NS(=O)(=O)c1ccc(Cl)cc1 6416265 HYVXXTVNVJGVKP-UHFFFAOYSA-N 298.776 3.074 30 1 CGEF O=C(/C=C/c1sc2cc(F)ccc2c1Cl)NO 103262587 CYUZVFQWJNWGNR-ONEGZZNKSA-N 271.700 3.212 30 1 CGEF C#CC#CCC=CCCCC=CC(=O)NCC(C)C 2356647537 AUFSPNOHXVRCBY-UHFFFAOYSA-N 257.377 3.068 30 1 CGEF COCOc1cc(C#N)cc(-c2cc3ncccc3cn2)c1 28826024 GDBZTNGBLSQNGX-UHFFFAOYSA-N 291.310 3.151 30 1 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)CCC[C@@]2(C)O 35286104 JBKICUUTJUTNKV-QGZVFWFLSA-N 266.344 3.108 30 1 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C[C@@H]2O 34864978 GNNBXNHGPBKBJR-INIZCTEOSA-N 266.344 3.278 30 1 CGEF O=C1C=CC(=O)[C@@H]2[C@@H]1Cc1ccccc1[C@H]2c1ccccc1 254093771 QNBAWRLRUSCAMO-AHRSYUTCSA-N 288.346 3.315 30 1 CGEF N#CCc1c(-c2ccco2)[nH]c2cccc([N+](=O)[O-])c12 587646699 HPTGIQKZKZLIKO-UHFFFAOYSA-N 267.244 3.402 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2c(C#N)nc(Cl)cc2[nH]1 587157246 JNOUQGNTIAYSMM-UHFFFAOYSA-N 297.680 3.161 30 1 CGEF CSC1=NC(C)(C)C[C@]12C(=O)C=Cc1ccccc12 105533 BTFLCXMQEKFOMC-INIZCTEOSA-N 271.385 3.464 30 1 CGEF CCOc1ccc2nc(SCC#N)c(C#N)cc2c1 4093205 DFDIIWLCRALUSM-UHFFFAOYSA-N 269.329 3.121 30 3 CGEF Cc1nn(C)c(C)c1N/C=C1\C(=O)C=Cc2ccccc21 100565027 ZEJGXBVOPGUWRS-GDNBJRDFSA-N 279.343 3.086 30 3 CGEF C#CC(C)(C)[C@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 103167230 XWCLZVUVXSRCTE-SMDDNHRTSA-N 288.778 3.316 30 1 CGEF C=C1[C@H](OC(C)=O)C[C@@H]2C[C@]3(C)CCC(C)(C)[C@H]3[C@@]12O 2356562431 TZUFCPNNFIRDQA-VFPIZLKKSA-N 278.392 3.072 30 1 CGEF N#Cc1cccnc1-c1ccc(N2CCCCCC2)nc1 45254883 CICZDFUOGACVQO-UHFFFAOYSA-N 278.359 3.396 30 1 CGEF C#Cc1cccc(-c2nc3ccnc(Cl)c3[nH]2)c1 586879093 DONYZEUMRLUQOW-UHFFFAOYSA-N 253.692 3.260 30 1 CGEF Oc1ccc(/C=N/Nc2cnc3ccccc3n2)cc1Cl 103258030 KWJSUMKLMPPPTC-QGMBQPNBSA-N 298.733 3.435 30 1 CGEF N#Cc1cc(F)cc(C#Cc2csc(CF)n2)c1 28701631 WTLBLIGPXACYET-UHFFFAOYSA-N 260.268 3.023 30 1 CGEF in-vitro O=C(/C=C/c1ccc(-c2ccc3[nH]ccc3c2)cc1)NO 42965117 SDRNOGXZBAWOTL-FPYGCLRLSA-N 278.311 3.354 30 1 CGEF CC(C)=C(C)[C@H]1CC2=C(O1)C(=O)c1ccccc1C2=O 40876899 OCFCZRKHWGEMCY-CQSZACIVSA-N 268.312 3.465 30 1 CGEF Cc1ccc(S(=O)(=O)OC[C@@]23CC[C@@H](C2)[C@H]2C[C@H]23)cc1 299816376 XGWQFTMPQGPTQI-LCGIIJARSA-N 292.400 3.137 30 1 CGEF O=C(/C=C(O)/C=C/c1cccc(O)c1)c1ccccc1O 1857763361 JJLDOYANHOZCNP-LSHJULRISA-N 282.295 3.436 30 1 CGEF C=C(C)CN1CCC(n2cc(C3CCCC3)nn2)CC1 23399179 YXDFHIJXQLGEQZ-UHFFFAOYSA-N 274.412 3.149 30 1 CGEF CCCCCCCC(=O)c1cc(O)c(O)c(O)c1 44404292 XPNDSNQZWXZZAW-UHFFFAOYSA-N 252.310 3.347 30 1 CGEF in-vitro COc1ccc(Cl)cc1C#Cc1ccc(CCO)cc1 587906228 VPBVENOPNBHHMZ-UHFFFAOYSA-N 286.758 3.283 30 1 CGEF Cc1cnc2[nH]c(CSc3ccccc3C#N)nc2c1 586965255 VBMZBNJCUPEPGN-UHFFFAOYSA-N 280.356 3.430 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2o[nH]c(=N)c2c1 587906955 AKWYPWQFSFZXMM-UHFFFAOYSA-N 298.729 3.302 30 1 CGEF C=C(C)/C=C/c1c(OC)cc(OC)c2ccc(=O)oc12 15257797 XUEBXQXWALAJLA-AATRIKPKSA-N 272.300 3.400 30 1 CGEF CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccccc1F 2865188 BMLLVZOMXSHCOS-UNOMPAQXSA-N 285.318 3.416 30 3 CGEF C#CC(C)(C)[C@@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 103167237 XWCLZVUVXSRCTE-RISCZKNCSA-N 288.778 3.316 30 1 CGEF N#CCC[C@H](Cc1ccnc(NC(N)=O)c1)c1ccccc1 141292385 KMEQAMZJNSEXBM-OAHLLOKOSA-N 294.358 3.202 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(C2(N)CC2)c1 587908109 LRVOQBUARTZRST-UHFFFAOYSA-N 298.773 3.091 30 1 CGEF Cc1cc2nc(C=NOCc3ccccc3)[nH]c2c(C)n1 587191235 WJEIHSCCWRWQJT-UHFFFAOYSA-N 280.331 3.125 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(NN)cc1F 587916036 AMORJLGAULHSBV-UHFFFAOYSA-N 290.725 3.173 30 1 CGEF CCC1(CC)C(=O)NC(=O)N/C1=N\c1cccc(Cl)c1 5175653 KLJILGKNEHOJKO-UHFFFAOYSA-N 293.754 3.016 30 1 CGEF biogenic C[C@H]1CC2=C(C[C@@H]1/C=N\NC(N)=S)C(C)(C)CCC2 13154793 PPGJRHGXTKDCPC-JIQZYEHPSA-N 279.453 3.358 30 1 CGEF Oc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCCO2 101665327 VBXPWAJJPXKHBI-VCHYOVAHSA-N 294.310 3.395 30 1 CGEF CO/C(=N/C1CCCC1)[C@@H](O)c1c[nH]c2ccccc12 102549657 RACJGTVHLBUZGH-DUPDJQDOSA-N 272.348 3.189 30 3 CGEF C=C1C[C@H](OC(C)=O)C[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)C[C@@H]12 2356460907 OJOSCHZULYOWHY-FZBSHPCOSA-N 294.391 3.411 30 1 CGEF C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)=CC(=O)OC 2356564410 NKICMFACZOJHJC-KGLIPLIRSA-N 266.381 3.239 30 1 CGEF O=C(O)COc1ccc(Cl)cc1C#Cc1ccccc1 73168460 UMRTVKDAIKVDHM-UHFFFAOYSA-N 286.714 3.203 30 1 CGEF C=C1C(=O)C(Cl)=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C 139474166 KUFNUUMXIJNLKX-LLQQRXHISA-N 280.751 3.145 30 1 CGEF CC(C)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1 96933554 YLAFSFQLRMWFKO-UHFFFAOYSA-N 296.345 3.006 30 1 CGEF C/C=C/C#CC#C/C=C/C=C/CCCCC(=O)OC 238732256 JIMWCIOPOCCJKS-VIGTXSPVSA-N 256.345 3.415 30 1 CGEF O=C1C(Cl)=C(Nc2cccnc2)C(=O)c2ccccc21 140247179 XNVZBNCNRIXPPY-UHFFFAOYSA-N 284.702 3.023 30 1 CGEF CCCCCCCCCCCn1cc(CC(=O)O)nn1 96907390 LSYIKMXCOOTLCB-UHFFFAOYSA-N 281.400 3.436 30 1 CGEF O=C1C[C@@]2(CC=CC=CC2=O)Oc2c1ccc1c2CCCC1 587523427 IQCAYPAFECILCQ-LJQANCHMSA-N 294.350 3.355 30 1 CGEF CC#CCCCCCCCc1nc2ncc[nH]c-2n1 587957002 PAIBWRDFNRRTSH-UHFFFAOYSA-N 256.353 3.211 30 1 CGEF Cc1ccc(C(=O)NO)cc1NCCCc1ccccc1 1772643264 KVQDENKEOQLMNA-UHFFFAOYSA-N 284.359 3.159 30 1 CGEF O=C(/C=C\NOCc1ccccc1)c1ccc(F)cc1 13728858 MBQFHEJYNFWCMO-KHPPLWFESA-N 271.291 3.244 30 1 CGEF CN(C)CCC/N=C1\c2ccccc2COc2ccccc21 27096294 UDLIAROTEWANCP-FMQUCBEESA-N 294.398 3.368 30 1 CGEF C=CCC[C@]1(C(=O)OCC)CC[C@@]2(c3ccccc3)ON21 26476719 VAPCQNOPYNNCIT-DVKDBIPTSA-N 287.359 3.149 30 1 CGEF N#Cc1cccc(Cl)c1[C@@H]1NCCc2ccc(O)cc21 963331473 ZDTZOHQYFZGACU-MRXNPFEDSA-N 284.746 3.152 30 1 CGEF Cc1ccc(C(=O)O/N=C2/CCCC[C@H]2CN(C)C)cc1 5888157 GNEZLOZHKMTYSP-ROAZCBAYSA-N 288.391 3.260 30 1 CGEF CC(=O)OCc1ccc(C#Cc2cccs2)s1 14766080 CHVFTEJVEYUTGN-UHFFFAOYSA-N 262.355 3.273 30 1 CGEF C=CC[C@@]1(O)C=CC[C@@H]2[C@@H]3[C@H]4[C@@H](OC(C)(C)C)[C@H]2[C@H]1[C@H]34 169299243 VYCVHKJEURGJOS-YZGSBQDESA-N 274.404 3.175 30 1 CGEF C=C(C)[C@H]1CC[C@@]2(C)Oc3cc(O)cc(C)c3[C@@H]1[C@@H]2O 1857753849 OQIZBFAKCWPICG-VDNDLQMASA-N 274.360 3.282 30 1 CGEF C#CC(=O)[C@@]1(C)CC[C@H]2c3ccc(O)cc3CC[C@H]2C1 26388647 HYTVYLVVJDEURY-XCRHUMRWSA-N 268.356 3.431 30 1 CGEF Cc1sc(-c2ccccc2)cc1/C(O)=C/C(=O)C(=O)O 101030583 LLCYIMSMNGVULG-WQLSENKSSA-N 288.324 3.276 30 1 CGEF N#Cc1cccc([C@@H]2C3=C(O)CCCC3=Nc3ccnn32)c1 100790169 YTDTZPHLIBZQJY-QGZVFWFLSA-N 290.326 3.426 30 1 CGEF CC(C)=CCN=C(NCC=C(C)C)NCC=C(C)C 84154492 QNYKAPDLFBDEOG-UHFFFAOYSA-N 263.429 3.420 30 1 CGEF biogenic,in-vitro C=C(C)C[C@@H](O)C[C@@H](C)c1cc(O)c(C)cc1O 238786195 DUOYFVWVQMITCK-ZYHUDNBSSA-N 250.338 3.227 30 1 CGEF Cc1ccc([C@]2(COC(C)C)CO2)c(OC(=O)C(C)C)c1 238731369 VFSAFAGICVLPQC-KRWDZBQOSA-N 292.375 3.207 30 1 CGEF Oc1oc(-c2ccccc2)nc1C=Nc1nccs1 261173496 UGUIPEONHVWAJQ-UHFFFAOYSA-N 271.301 3.254 30 1 CGEF aggregator CCOc1cc(-c2cccc(F)c2)nn1C(=O)CCS 587871849 DWRBRVWANPCPGC-UHFFFAOYSA-N 294.351 3.048 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OCO2 587909169 RJUZROFJJPIJQB-UHFFFAOYSA-N 286.714 3.477 30 1 CGEF C#CCC1(c2nc3ccc(C(=O)O)cc3[nH]2)CCCCC1 586877549 DAYOLPUSFWLGQE-UHFFFAOYSA-N 282.343 3.486 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3cnc(Cl)[nH]c-3n2)cc1 587968028 RUXFNEKBGYJECD-VOTSOKGWSA-N 298.733 3.162 30 1 CGEF Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1C#N 587187566 GSFMRJPCSUXCDO-UHFFFAOYSA-N 291.310 3.181 30 1 CGEF CCCCC/N=C(/C)c1c(O)oc2ccccc2c1=O 13131088 ZOFVQCPJAPTLEG-BOPFTXTBSA-N 273.332 3.498 30 1 CGEF CC(=O)OCC1=C(C(C)=O)CC(C)(C)C[C@@H]2C[C@@]12C 14614517 QVZNWDPXVCEFOY-MLGOLLRUSA-N 264.365 3.281 30 1 CGEF NN/C(=N/c1ccccc1)SCc1ccccc1 6575161 SXJDRBGUNWLUHF-UHFFFAOYSA-N 257.362 3.071 30 1 CGEF CC=C(COC(C)=O)C[C@@H](S)CCC[C@@H]1C=CCO1 2356508605 KBQXAOYPWFELJJ-CABCVRRESA-N 284.421 3.310 30 1 CGEF Fc1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1 31904394 ZUWCHHKKYZDEMK-SXGWCWSVSA-N 254.268 3.148 30 1 CGEF Cc1c(CC#N)[nH]c2c1c(Br)cc1n[nH]cc12 587623665 YQZOQIVUEYBIQG-UHFFFAOYSA-N 289.136 3.181 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(-c3c(N)cccc3O)nc2c1 587250400 OGAWARXLQWMWLC-UHFFFAOYSA-N 284.706 3.043 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C)nc1OC 587903471 SDTULMQQKAROBS-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF C=CCc1cccc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c12 587963518 NUBLNADNWWHGDA-YPMHNXCESA-N 268.360 3.449 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(O)cc(C=O)c1 587904754 VZXJVNIMMPPUII-UHFFFAOYSA-N 286.714 3.267 30 1 CGEF C=C[C@@H](C)N1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C 13726175 UKEVPQXYIJDXEL-OSLDLMBLSA-N 271.404 3.491 30 1 CGEF CC1(C)O[C@H]1Cc1c2occc2cc2ccc(=O)oc12 14719017 AVWKADSPKOONAC-LBPRGKRZSA-N 270.284 3.259 30 1 CGEF C[C@]12C=CC(=O)C=C1CC[C@H]1C[C@](C)(C=O)CC[C@@H]12 169335266 XFDLZKMDVPATED-SJWGOKEGSA-N 258.361 3.473 30 1 CGEF CCCCNC(=S)N/N=C/C1=CC[C@H]2C[C@@H]1C2(C)C 8690675 RBONDYNPJMCCMG-AHTQIVJMSA-N 279.453 3.229 30 1 CGEF CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OC(C)(C)C 84670135 AKKKSIGFLSCEIA-ASOISWSRSA-N 264.365 3.446 30 1 CGEF O=C(C1=CC(=O)c2ccccc2C1=O)c1ccc(F)cc1 95591941 GKJKHLDJELGREX-UHFFFAOYSA-N 280.254 3.014 30 1 CGEF C=C1CC/C=C/[C@@H](C)C(=O)[C@]2(OC(C)=O)[C@@H]1CC2(C)C 238751231 RDGNMEAVASISJN-RVECQGGLSA-N 276.376 3.446 30 1 CGEF C=C(F)C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891118 OJVFFWMOBQRFBW-UHFFFAOYSA-N 286.133 3.139 30 1 CGEF N#Cc1ccc2nc(/C=C\c3ccc(N)cc3)[nH]c2c1 587251765 NFNFBAMFSWTTRO-YWEYNIOJSA-N 260.300 3.187 30 1 CGEF COC(=O)c1ccc2nc(-c3ccc(C)c(C#N)c3)[nH]c2c1 587188553 QBNPQLIFRLFHPC-UHFFFAOYSA-N 291.310 3.197 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccnc1S 587918889 MMTWYLLWUAAFEO-UHFFFAOYSA-N 275.760 3.432 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)cc1N 587900203 JARSCMFGPFNAIC-UHFFFAOYSA-N 282.730 3.202 30 1 CGEF C#CCC1(c2nc3nc(Cl)c[nH]c-3n2)CCCCC1 586877915 WILPVUCEWQIALS-UHFFFAOYSA-N 274.755 3.183 30 1 CGEF CC(C)=CC(=O)C[C@H](C)[C@H]1CC=C(C(=O)O)CC1 14619050 CUUFUIWPYJIJGQ-RYUDHWBXSA-N 250.338 3.359 30 1 CGEF CCOc1cccc(/C=N/c2ccc(O)cc2)c1O 6466095 ROVISHABINNZOI-MHWRWJLKSA-N 257.289 3.247 30 1 CGEF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CC(C)C)[C@@H]2C(=C)CC[C@H]12 2356412024 FVDAOSXXXHIJII-JLOCXQCDSA-N 290.403 3.238 30 1 CGEF Cc1cccc(/C=N/Nc2cnc3ccccc3n2)c1 103257969 VKKVEFJUMAMZOT-VCHYOVAHSA-N 262.316 3.384 30 1 CGEF O=C(O)CCC(=O)/C=C/c1ccc2ccccc2c1 64549858 QWXZWGIRNZRBGH-SOFGYWHQSA-N 254.285 3.287 30 1 CGEF CC1=CCC(C)(C)[C@H]2O[C@@H]2CC(C(=O)O)=CCC1 2356620562 WXGUOXFIHAAIBQ-OLZOCXBDSA-N 250.338 3.311 30 1 CGEF CCCC(=O)CC/C=C/C=C/C#CC#CC/C=C\CO 33829991 ZFOBEJMRESDBPQ-XHWFXLNJSA-N 270.372 3.194 30 1 CGEF biogenic,in-vitro O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2)cc1)NO 45299360 ONDLOIBGONWCIR-DCIPZJNNSA-N 293.322 3.101 30 1 CGEF Cc1cccc[n+]1CC(=O)c1ccc2c(c1)CCCC2 45298874 DZDIFRMRTOQZCR-UHFFFAOYSA-N 266.364 3.044 30 1 CGEF O=C1C=CC2(C=C1)OC[C@@H](c1ccc(-c3ccoc3)cc1)O2 96916743 JHYTZIZJQZDCDJ-KRWDZBQOSA-N 294.306 3.426 30 1 CGEF N#Cc1cc(O)cc(-c2nc3ccc4ncccc4c3[nH]2)c1 587192348 ZGJQXQXSMGLJCF-UHFFFAOYSA-N 286.294 3.355 30 1 CGEF C=CCC[C@]1(C(=O)OCC)CC[C@@]2(c3ccccc3)O[N@@]21 1857567204 VAPCQNOPYNNCIT-FGTMMUONSA-N 287.359 3.149 30 1 CGEF COc1cc(O)c(C#N)c2cc(-c3ccc(O)cc3)oc12 28391638 QHWZUEKEQMHGGA-UHFFFAOYSA-N 281.267 3.391 30 1 CGEF C=C[C@H](O)C#CC#C[C@@H](C=CCCCCCCC)OC 2356625831 ATAPIWUGAQVIQM-ZWKOTPCHSA-N 274.404 3.472 30 1 CGEF C=CC(C)(C)[C@H](C(=O)C=C(O)c1ccccc1)C(=O)OC 2356652018 LMDDTBBMVTYWJQ-OAHLLOKOSA-N 288.343 3.156 30 1 CGEF COc1ccc(CNC(C)=C2C(=O)C[C@@H]3[C@@H]2C3(C)C)cc1 2356736616 AQWGWMZCVZFNSU-PBHICJAKSA-N 285.387 3.304 30 1 CGEF Cc1ccc(OC2=CC(=O)c3c(O)cccc3C2=O)cc1 473110132 VHVAPFMDIZAIDW-UHFFFAOYSA-N 280.279 3.043 30 1 CGEF N#Cc1ccc2[nH]c(-c3ccc(CN=O)cc3)nc2c1 587189559 BUBKCIXTSHFJIL-UHFFFAOYSA-N 262.272 3.368 30 1 CGEF CCOC(=O)C(C)(C)C(=O)c1coc2cc(C#N)ccc12 587278076 CWHWSISSQUJLHY-UHFFFAOYSA-N 285.299 3.076 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(Br)cc(F)c2[nH]1 587257762 LGRNGLJFIPTOEJ-GFCCVEGCSA-N 298.159 3.215 30 1 CGEF C[C@@]12CCCC(=O)[C@H]1CCC(=Cc1ccco1)C2=O 1857626419 GOUKRNDHUMHFTR-CZUORRHYSA-N 258.317 3.401 30 1 CGEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1conc1C 1857762133 KSUPUOFVVYLGKD-SJFBBLFCSA-N 285.347 3.446 30 1 CGEF CC(C)(C)c1ccc(C#N)cc1NC(=O)Nc1cnccn1 19977 GRZRFESHWSLJFV-UHFFFAOYSA-N 295.346 3.290 30 1 CGEF COc1ccc(C(=O)C=Cc2cccc(OC)c2O)cc1 2356322456 IHMSMKWVSOUBTE-UHFFFAOYSA-N 284.311 3.306 30 1 CGEF CCO/N=C/Nc1cc(C)c(OCC)c(OCC)c1 103195994 PSZXTSNEINPSLP-UHFFFAOYSA-N 266.341 3.184 30 1 CGEF N#Cc1c(-c2ccccc2)cc(-c2ccccc2O)[nH]c1=O 28821533 LLBAPJVAKZDUIA-UHFFFAOYSA-N 288.306 3.286 30 1 CGEF CC1(C)[C@H]2CC[C@@H]3CCC[C@H]4[C@@H](C=O)C(C(=O)O)=C(C2)[C@@]341 2356677873 YEUSMHUIBDVUAY-YRVKDEGTSA-N 288.387 3.439 30 1 CGEF CC(=O)O[C@@H]1C=C[C@@H]2C(=C(C)C)C(=O)C[C@H](C)[C@@H]2C1 2356706250 ZMCNWMPFCQPPSR-GHYVTOPFSA-N 262.349 3.056 30 1 CGEF N#Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1F 587143486 VJHCJJUPLPVIHM-UHFFFAOYSA-N 282.234 3.149 30 1 CGEF CCCCCCCCCC(=O)CC(=O)NC[C@@H]1CCCO1 1857773768 QGALYANDRXZFPA-INIZCTEOSA-N 297.439 3.382 30 1 CGEF C=C1OC(=O)C[C@H]2[C@H]3[C@@H]1[C@@]2(COC(C)=O)CCCC3(C)C 1772601832 UWVNPDWMJGBLIZ-PWXKEOIMSA-N 292.375 3.069 30 1 CGEF CC(=O)/C(=N\c1cccc(C#N)c1)NNc1ccccc1C 13473577 ZZXHXSNRERZOCA-UHFFFAOYSA-N 292.342 3.102 30 1 CGEF CN(O)C(=O)/C=C/c1ccc(OCc2ccccc2)cc1 28106114 PAMGEBOLSKMLKP-FMIVXFBMSA-N 283.327 3.126 30 1 CGEF C#CCCCCCCCCCC=C1C[C@H](O)COC1=O 2356431552 VMCRWNWQQGNKQV-INIZCTEOSA-N 278.392 3.365 30 1 CGEF CC(=O)O[C@@H]1CC(C)=CCCC(=O)C=C[C@@H]2[C@H]1C2(C)C 2356733848 BESWSXOVDJDSKQ-BZUAXINKSA-N 276.376 3.446 30 1 CGEF C=C1[C@H]2C[C@H]3CC[C@@H]2[C@H](OC(=O)c2ccccc2C(=O)O)[C@@H]13 195419660 FVXIKFDJSKTCEW-GXZBSRFJSA-N 298.338 3.142 30 1 CGEF O=c1c(/C=N/c2ccccc2O)coc2ccccc12 196570025 YWMJDEBHNRALLR-RQZCQDPDSA-N 265.268 3.249 30 1 CGEF C#C/C=C/C[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2/C=C\C=C)N1 238788469 FQIWPVJJYOOITJ-CAURXZCESA-N 285.431 3.350 30 1 CGEF CCc1ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c1 587190034 HILDGLUOIFTLIW-UHFFFAOYSA-N 263.300 3.370 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc2nccnc12 587911224 ARKOMQYWYHEEPQ-UHFFFAOYSA-N 295.729 3.087 30 1 CGEF CCc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1 169318110 HTPWYRMGPUTIGJ-XDHOZWIPSA-N 298.415 3.355 30 1 CGEF C[C@H](/C(S)=N/CCCn1ccnc1)c1ccccc1 13679640 FXMZGSXGXXTNAW-ZDUSSCGKSA-N 273.405 3.405 30 1 CGEF CC1=C(O)C(=O)[C@H]2C(=O)[C@H]1[C@H](C)[C@H]2c1ccc(Cl)cc1 102950095 FBEICSBDGJGKIP-GIMBAOAISA-N 290.746 3.290 30 1 CGEF C=C1CCCC(C)=C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C1 2356287992 TYPZYVUMYQAIMD-XHSDSOJGSA-N 290.359 3.092 30 1 CGEF CC=CC#CC#CC=CC=C[C@H]1CCC[C@@H](OC(C)=O)O1 2356553220 RUJMZKBPYAJLKK-ROUUACIJSA-N 284.355 3.140 30 1 CGEF C=C1C(=O)C(Cl)=C2C[C@@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C 2356680510 KUFNUUMXIJNLKX-RZYIQFRBSA-N 280.751 3.145 30 1 CGEF O/N=C/c1c(-c2ccc(O)cc2)[nH]c2ccccc12 82152608 WVCGFUVIRHFQEE-CXUHLZMHSA-N 252.273 3.349 30 1 CGEF CCCC/C=C/C=C/C#CC#C/C=C/COC(C)=O 238744437 UYXINFSNTVKNPW-GDWSSICRSA-N 256.345 3.415 30 1 CGEF C#Cc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587406629 SUKYSJQLYPQLIE-IBGZPJMESA-N 291.350 3.439 30 1 CGEF C=CC[C@@](C)(N)c1nc2c(Cl)cnc(Cl)c2[nH]1 587257708 KEJMRQGEZJKYKA-LLVKDONJSA-N 271.151 3.015 30 1 CGEF O=C1C=C(Oc2ccc(F)cc2)c2ccccc2C1=O 1772642509 ZXQYKOKVBATKRZ-UHFFFAOYSA-N 268.243 3.011 30 1 CGEF CC1(C)C(=O)Nc2ccc(-c3cccc(C#N)c3)cc21 13860668 WZZPSUKZMZKXTQ-UHFFFAOYSA-N 262.312 3.455 30 1 CGEF in-vivo C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)[C@@H](OC(C)=O)C[C@@H]12 169348195 DPXBPEOSQDXEQD-HBJXGWEHSA-N 290.359 3.092 30 1 CGEF COc1cc(/C=C/C(=O)/C=C/c2cccc(O)c2)ccc1O 200151001 NURZBPJXPNAPHP-XVYDYJIPSA-N 296.322 3.402 30 1 CGEF C=C[C@H](O)c1ccc(O)c(-c2cc([C@@H](O)C=C)ccc2O)c1 1857655130 HDPDEIQWDTXRAZ-HOTGVXAUSA-N 298.338 3.204 30 1 CGEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(C(C)C)cc1 2356300434 KOHUHINVXKURAU-HOJAQTOUSA-N 296.458 3.243 30 1 CGEF Cc1ccc(O)c(/C=N/Nc2cnc3ccccc3n2)c1 103258018 WPDMBNGYEOPSFN-GIJQJNRQSA-N 278.315 3.090 30 1 CGEF O=C1C(=C2C=CNc3ccccc32)C(=O)c2ccccc21 100455799 JPCQLLTWHZTYRN-UHFFFAOYSA-N 273.291 3.459 30 3 CGEF C[C@]1(CO)CCC[C@]2(C)[C@H]3CCC(=O)C=C3C=C[C@@H]12 2356806780 VZTUEQDIHMRLMG-MWDXBVQZSA-N 260.377 3.267 30 1 CGEF CC1=CC(=O)[C@H](C(C)=Nc2ccccc2Cl)C(=O)O1 263591636 DYTDUQSKICCVIN-ZDUSSCGKSA-N 277.707 3.078 30 3 CGEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1CO 587900324 MFFJMUWFUVVLFK-UHFFFAOYSA-N 297.741 3.112 30 1 CGEF CC(C)[C@H]1CC[C@](C)(C#N)[C@H]2CC[C@@](C)(C#N)[C@H](O)[C@@H]21 1772589396 LJCMWZJESUUAAB-GGGWTEGZSA-N 274.408 3.499 30 1 CGEF C=CCn1c(=O)n(-c2cccc(Cl)c2C)c2ncccc21 169316558 LQZPRETYAASIJZ-UHFFFAOYSA-N 299.761 3.335 30 1 CGEF CCc1ccc([C@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 214960 OXFHLINLDFMSER-MRXNPFEDSA-N 298.386 3.246 30 1 CGEF C=C(C)[C@@H]1C(=C)[C@@H](OC(=O)C(C)=CC)C=C[C@@H]1OC(C)=O 2356419412 RKKBWVQDKFNHOQ-HRCADAONSA-N 290.359 3.114 30 1 CGEF C=CCN1CC[C@]2(C)c3c(O)cccc3C[C@@H]1C2(C)C 100796877 SAEHOXMUWQDXBK-CRAIPNDOSA-N 271.404 3.493 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CC[C@H](C(C)C)[C@H](OC(C)=O)[C@H]12 2356585216 HQYCGRFKNPIXFB-XAJHFOFHSA-N 280.408 3.318 30 1 CGEF Cc1nc(C#Cc2cnc(N3CCCC[C@H]3C)nc2)cs1 137253363 WDMWRVFJDRZXIU-GFCCVEGCSA-N 298.415 3.020 30 1 CGEF CN(C)C(=O)Oc1ccc2cc(C#N)ccc2c1Cl 84923899 PWEUKDWFBCWWAN-UHFFFAOYSA-N 274.707 3.425 30 1 CGEF COc1ccc(Cc2nc3ccc(C#N)cc3[nH]2)c(F)c1 587148506 JFNZKOLLQPFCMW-UHFFFAOYSA-N 281.290 3.173 30 1 CGEF C=CC[C@@H](C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442618 MBWRAWZFBYIPOR-JUKMUDQWSA-N 272.344 3.414 30 1 CGEF CCCCCCCOc1ccc(CCNC(=N)N)cc1 169321547 ZFTPDROAROXNDO-UHFFFAOYSA-N 277.412 3.061 30 1 CGEF CCCC/N=C1\C=C(O)/C(=N/CCCC)C=C1O 1664768 XEWQEFLPRCJWIE-JOBJLJCHSA-N 250.342 3.366 30 1 CGEF CC[C@H](C)Oc1ccc(NC(=O)c2ccncc2)cc1C#N 1857635881 SIFUAFSCRNTJIR-LBPRGKRZSA-N 295.342 3.383 30 1 CGEF COc1ccccc1C(=O)/C=C\N(Cc1ccccc1)OC 100642419 QCPSDAMLZJLLQR-SEYXRHQNSA-N 297.354 3.455 30 1 CGEF CCCCCCCCc1cccc(N2CCNCC2)n1 43504328 QLTOOEFESHVZJQ-UHFFFAOYSA-N 275.440 3.394 30 1 CGEF COC1=CC=C/C(=C\Nc2ccc3c(c2)CCC3)C1=O 103995131 CXUPCARNVFWLCO-SDNWHVSQSA-N 267.328 3.140 30 3 CGEF Cc1ccc(Cl)cc1/N=C(\S)N1CCCC[C@H]1O 101382408 BIHNPRYOHVNKQA-GFCCVEGCSA-N 284.812 3.370 30 1 CGEF N#Cc1ccc([C@H]2CCCCc3cncn32)c(F)c1 103231311 QIVWARVJVDCWCQ-OAHLLOKOSA-N 255.296 3.210 30 1 CGEF CC(C)CCCCCC=CC#CC=COC[C@@H](O)CO 2356681074 FRNFLJUGAXDIDH-KRWDZBQOSA-N 280.408 3.036 30 1 CGEF COc1ccc(/C=C2\C(=O)ON=C2c2cccs2)cc1 34800388 YNVRNDXMXPOPEP-XFXZXTDPSA-N 285.324 3.101 30 1 CGEF CC(C)=CCC1=C(O)C(=O)c2cc(F)ccc2C1=O 473158160 VNDIZOOPHYLNAF-UHFFFAOYSA-N 260.264 3.373 30 1 CGEF Cc1ccc2c(c1C#N)CCc1cc(C(=O)O)sc1-2 653707421 NSNZCQWWDIHKIW-UHFFFAOYSA-N 269.325 3.392 30 1 CGEF FC(F)C(F)(F)c1nc2cc(C(F)(F)F)cnc2[nH]1 587089074 IOZMRSVFCOXWDF-UHFFFAOYSA-N 287.138 3.334 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)cc2cn[nH]c12 587911517 JUFKBORKCBWEQS-UHFFFAOYSA-N 297.745 3.207 30 1 CGEF C#C[C@H]1CCC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587403055 CEUHABXWGLJIAF-YVEFUNNKSA-N 269.344 3.105 30 1 CGEF C=CC[C@H](C)[C@@]12CCN[C@@H](Cc3ccc(O)cc31)[C@@H]2C 17249634 FFZIDAYPZLTCSZ-DSIZOQBWSA-N 271.404 3.396 30 1 CGEF CC(C)(C)/[N+]([O-])=C/CCCCCNC(=O)c1ccccc1 1857550029 TWNARIDXKSAIPN-RGEXLXHISA-N 290.407 3.356 30 1 CGEF N#Cc1ccc(-c2cc(/C=C3\CN4CCC3CC4)on2)cc1 26673346 NTGDQLIFBAUKTF-CXUHLZMHSA-N 291.354 3.322 30 1 CGEF c1ccc(NN=C(c2ccccc2)c2cnns2)cc1 2356317991 HMFMFQCKMVDZOO-UHFFFAOYSA-N 280.356 3.403 30 1 CGEF C[C@H](C=O)CC[C@H](O)CCCCCCCC=CC(=O)O 2356778287 QNJHWYSAKHZUJL-LSDHHAIUSA-N 284.396 3.334 30 1 CGEF Cc1cccc(Cl)c1NC(=O)/N=C1\CCCN1C 137136604 FLNKNJPTMRMDKC-RVDMUPIBSA-N 265.744 3.304 30 1 CGEF CC[C@H](C)CC(=O)Oc1ccc([C@H]2O[C@@H]2C)cc1OC 238776872 GTFYEMGFMDYRJT-USBNGQNGSA-N 278.348 3.497 30 1 CGEF CCO/N=C1/C=C(C#Cc2cccc(C)n2)CC[C@@H]1F 95552013 QAYGNQUIWOFEBU-ZMEGLIOTSA-N 272.323 3.192 30 1 CGEF C=C(C(=O)c1ccc(OC)cc1)[C@H](O)c1ccccc1F 299867995 ZCNSKFMEPCVKAS-KRWDZBQOSA-N 286.302 3.307 30 1 CGEF C=CCn1cccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587392029 VNZSFWZFHPYWSY-INIZCTEOSA-N 282.343 3.271 30 1 CGEF Cc1c(/C=C\C(=O)c2coc3ccccc23)cnn1C 587280601 LZJIGRFBLUHJOQ-FPLPWBNLSA-N 266.300 3.371 30 1 CGEF O=CCCc1c(C2CC2)nc2cccc3c2c1CC3 587214530 UGDLINFODQLSAV-UHFFFAOYSA-N 251.329 3.342 30 1 CGEF N#Cc1ccc2nc(-c3csc4c3CCOC4)[nH]c2c1 587032425 UYWHBUXWIAGMIR-UHFFFAOYSA-N 281.340 3.236 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(N)c1N 587916030 ATMWJZCZUILDEC-UHFFFAOYSA-N 290.725 3.052 30 1 CGEF C=C(C(=O)OCC)[C@H](OC)c1ccccc1Cl 1772642869 MOAFKYMOTBYCIS-LBPRGKRZSA-N 254.713 3.147 30 1 CGEF C=C(C)[C@@H]1C[C@]2(C)C(=C[C@H](O)C[C@H]2C)C[C@H]1OC(C)=O 2356327940 LNCIWDUEYDVOES-UFRBAHOGSA-N 278.392 3.238 30 1 CGEF C=CCN[C@@H]1CCc2cccc(OC)c2[C@H]1CC=C 3788628 AHJAFUBWGNVAPG-LSDHHAIUSA-N 257.377 3.445 30 1 CGEF CCOC1=CC=C/C(=C\Nc2cc(C)cc(C)c2O)C1=O 100436511 MWCUTYXJACUZHF-JLHYYAGUSA-N 285.343 3.364 30 3 CGEF C=C(C)/C=C\c1c(OC)cc(OC)c2ccc(=O)oc12 39082038 XUEBXQXWALAJLA-WAYWQWQTSA-N 272.300 3.400 30 1 CGEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc[nH]2)cc1 71296311 HZHIEJFZQDZPQH-MKICQXMISA-N 266.344 3.376 30 1 CGEF CCCCCCCN1C(=O)[C@H](c2ccccc2)NC1=S 43491282 OLQWGWOUAXPJDJ-AWEZNQCLSA-N 290.432 3.415 30 1 CGEF COC(=O)/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1 95913683 OPNKSPPKQUMBSL-LHYBEJLISA-N 262.349 3.368 30 1 CGEF biogenic,in-vitro COc1ccc(Cl)cc1C#CCc1ccc(C(N)=O)cc1 587898886 TYYQTANLGOJCPF-UHFFFAOYSA-N 299.757 3.042 30 1 CGEF C=C(C)CO[C@@H]1CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587402909 IYTUETJOWMWUAN-NVXWUHKLSA-N 287.359 3.036 30 1 CGEF O=C1CCC(Cc2ccc(Br)cc2)=C1O 34527092 XWMZLGGNLDRIOB-UHFFFAOYSA-N 267.122 3.167 30 1 CGEF C#CCOc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1 95602960 OCMGAXUTMOJVBQ-UHFFFAOYSA-N 292.290 3.178 30 1 CGEF in-vitro Cc1ccc(S(=O)(=O)OC[C@@]23CC[C@@H](C2)[C@@H]2C[C@H]23)cc1 299816375 XGWQFTMPQGPTQI-ARLBYUKCSA-N 292.400 3.137 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(O)cc1O 587899798 FOHVVQQZSAISAP-UHFFFAOYSA-N 274.703 3.160 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc2c1NCC2 587911013 DVBLXCYBGOBRRH-UHFFFAOYSA-N 284.746 3.111 30 1 CGEF COc1ccc(C(=O)/C=C/C(=O)Nc2ccccc2)cc1 18787 FYVGMIBLVVBKHX-VAWYXSNFSA-N 281.311 3.073 30 1 CGEF NC(=S)N/N=C/c1ccc(/C=C/c2ccccc2)cc1 1857633054 WPJUAERRCYPLMO-NXHWHKFRSA-N 281.384 3.024 30 1 CGEF COc1cc(O)cc(OC)c1C(=O)C=Cc1ccccc1 2356492725 BDXOXZRYIDREJS-UHFFFAOYSA-N 284.311 3.306 30 1 CGEF N#Cc1cccc([C@H]2C3=C(O)CCCC3=Nc3ccnn32)c1 100790171 YTDTZPHLIBZQJY-KRWDZBQOSA-N 290.326 3.426 30 1 CGEF C=C[C@@H](O)C#CC#CC=C[C@H](O)CCCCCCCC 2356624765 OOLOUZMPEFSKTD-QZTJIDSGSA-N 274.404 3.208 30 1 CGEF C=CCCCCCCCCC(=O)N/C(=C\C)C(=O)O 26024462 IFUGCYDZKNKFDU-PQMHYQBVSA-N 267.369 3.398 30 1 CGEF C[C@@H](C(=O)O)c1ccc([C@@H]2CCC/C(=N\O)C2)cc1 31297697 IQPPOXSMSDPZKU-VQELCNKJSA-N 261.321 3.363 30 1 CGEF in-vitro O/N=C/c1cccc[n+]1Cc1csc2ccccc12 45302338 CHQBVORNYCPTRQ-UHFFFAOYSA-O 269.349 3.045 30 1 CGEF Cc1cccc(C=NN=c2cc(C)[nH]c3ccc(F)cc23)n1 299809264 LDGGINMSVQJODQ-UHFFFAOYSA-N 294.333 3.254 30 1 CGEF N#Cc1nc(Cl)cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12 587966961 IRSDGFVBPBWMKJ-DJLDLDEBSA-N 270.723 3.163 30 1 CGEF Clc1ccc2[nH]c(C=NOCc3ccccc3)nc2n1 587191320 YJPNLZNQHGLQKQ-UHFFFAOYSA-N 286.722 3.162 30 1 CGEF N#Cc1cccc2nc(Cc3c(F)cncc3Cl)[nH]c12 587175737 GMLHBWHIXYKGKP-UHFFFAOYSA-N 286.697 3.213 30 1 CGEF CC(C)(C)[C@H](N)c1nc2cc(C#N)cc(Cl)c2[nH]1 587257502 CNJMPLGWUIUJJS-LLVKDONJSA-N 262.744 3.134 30 1 CGEF CC1=C(O)[C@@](C)(Cc2ccc(F)cc2F)SC1=O 13553937 RJNHVCDKROMLMD-CYBMUJFWSA-N 270.300 3.371 30 1 CGEF CC/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1 13474217 RVTBBZNNLYWUCX-NTEUORMPSA-N 276.192 3.352 30 1 CGEF C=CCN1Cc2c(C)ccc3[nH]c(=S)n(c23)C[C@@H]1C 28002512 AOOPVCLWFRODQS-NSHDSACASA-N 273.405 3.397 30 1 CGEF CCCCCCCNC(=O)OCCCc1c[nH]cn1 36289074 XPSRIMNHOBWTMI-UHFFFAOYSA-N 267.373 3.039 30 1 CGEF CN1CCC/C1=N\C(=O)Nc1ccc(Br)cc1 139147894 VGKDRFWDDYKAKQ-RVDMUPIBSA-N 296.168 3.105 30 1 CGEF OC/C=C\C#CC#CC/C=C\CCCCCCCCO 49525670 LETMGPQSRWMBMO-FBOKGXLDSA-N 274.404 3.211 30 1 CGEF Cc1ccc2sn(/N=C/c3ccc(F)cc3)c(=O)c2c1 40940398 WSAGPPATUKETAY-RQZCQDPDSA-N 286.331 3.393 30 1 CGEF CCCCC/C=C/[C@@H]1CCC2=C(CC[C@H](O)C2=O)O1 143506510 MFOTXJRHYJMHKH-WDYNUWJLSA-N 264.365 3.280 30 1 CGEF CC(C)[C@H]1c2c(-c3ccccc3)n[nH]c2OC(=N)[C@@H]1C#N 169688402 HXTBJLLOMVCAAN-VXGBXAGGSA-N 280.331 3.326 30 1 CGEF O=C1C2=C(C(=O)c3c1cnc1ccc(F)cc31)[C@H]1CC[C@H]2C1 1857558840 QFTCNKSJBRUKBR-IUCAKERBSA-N 293.297 3.479 30 1 CGEF CC#CC#CCCCCC=CC(=O)NC[C@H](C)CC 2356438487 HTEAEKZTQDWCBO-MRXNPFEDSA-N 259.393 3.292 30 1 CGEF COc1ccc2[nH]cc(/C=C/C(=O)c3cccnc3)c2c1 84670977 JDCBPVZYMRIANJ-QPJJXVBHSA-N 278.311 3.468 30 1 CGEF COc1ccc([C@H](O)C2=CC#CCCCCC#C2)cc1 299805803 FACKIHDCFSMMMU-GOSISDBHSA-N 266.340 3.236 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(SC)ncn1 587919211 IVZWETVNDDDDPA-UHFFFAOYSA-N 290.775 3.260 30 1 CGEF CC[C@H](S)[C@H](C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587412477 ZGIKQVLGNLSSKH-FZQKWOKYSA-N 279.405 3.256 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(O)c1 587902313 QNDXLVPGOSIDIS-UHFFFAOYSA-N 286.714 3.267 30 1 CGEF N#Cc1cc(F)cc(C(=O)Nc2nc(C3CC3)cs2)c1 58519345 OHQPUEYZEYATNC-UHFFFAOYSA-N 287.319 3.284 30 1 CGEF N#Cc1ccc2c(c1)OC[C@H]1CN(Cc3ccccc3)C[C@@H]21 26179546 IQHWFEDHUISJOL-SJLPKXTDSA-N 290.366 3.166 30 1 CGEF CN(C)C[C@@H]1C[C@@H]1c1cccc2cc(C#N)ccc12 28960316 UOTMBQUAJZORIE-YOEHRIQHSA-N 250.345 3.377 30 1 CGEF CC(=O)OCC(C)=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@@]3(C)O[C@@]123 2356525661 XFYJEZCEBAVINO-DWBZUHSKSA-N 278.392 3.480 30 1 CGEF N#Cc1ccc2cc(C#N)c3nc4ccccc4n3c2c1 49803926 OREGFVKVDIOOOC-UHFFFAOYSA-N 268.279 3.384 30 1 CGEF C=C[C@H](C[C@@H](O)c1ccc(O)cc1)c1ccc(O)cc1 84757284 DHPAADOIIQYBKZ-SJKOYZFVSA-N 270.328 3.491 30 1 CGEF CC#CC#CCC/C=C\C(=O)N/C=C/c1ccccc1 238748775 SNPXDMFVIHUORW-BGINDXNBSA-N 263.340 3.137 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnccc1C(C)=O 587910322 VIYIGEJJCVPBSP-UHFFFAOYSA-N 285.730 3.346 30 1 CGEF CCCc1c(O)ccc2c1O[C@@](CC)(CC#N)CC2=O 587468549 JDHICNHOGFWNEM-INIZCTEOSA-N 273.332 3.372 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc([N+](=O)[O-])n1 587910468 CGLDYAVHAQIZPO-UHFFFAOYSA-N 288.690 3.052 30 1 CGEF Brc1ccc(N/N=C/c2ccccn2)cc1 26276828 VQJXVGBPEIRMJQ-OQLLNIDSSA-N 276.137 3.290 30 1 CGEF Cc1cc(/C=C2\CCC/C(=C\c3cc(C)on3)C2=O)no1 103250941 FEPGCWPJQAFPIC-QHKWOANTSA-N 284.315 3.499 30 1 CGEF C[C@@]1(C=O)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27731433 XFDLZKMDVPATED-KKBVYLPWSA-N 258.361 3.473 30 1 CGEF COc1cc(-c2ccccc2)nc(/C=N/O)c1SC 72126037 ZUUILEHAHVINQF-OQLLNIDSSA-N 274.345 3.287 30 1 CGEF CCCCCCCCCCCCCCNS(N)(=O)=O 43544010 JOIWCMGHYSKFDD-UHFFFAOYSA-N 292.489 3.481 30 1 CGEF C=C(C(=O)OC)[C@@H](c1ccccc1)[C@H](O)C1CCCCC1 473098037 FEPZFHKARFATBR-DLBZAZTESA-N 288.387 3.441 30 1 CGEF C=CC[C@@](C)(N)c1nc2cccc(OC(F)(F)F)c2[nH]1 587257598 HJUIZLSGPSITPX-GFCCVEGCSA-N 285.269 3.212 30 1 CGEF Cc1ccc(-c2nc3cc(Cl)ncc3[nH]2)cc1C#N 587187197 DRVWEIOQNGVHDH-UHFFFAOYSA-N 268.707 3.458 30 1 CGEF CC[C@@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO 28821393 PIWSSNYICGMASG-ZDUSSCGKSA-N 292.379 3.107 30 1 CGEF C[C@]1(C=O)CC[C@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 36088183 XFDLZKMDVPATED-ISWURRPUSA-N 258.361 3.473 30 1 CGEF O=C(/C=C/c1ccc2nonc2c1)c1ccccc1 45259195 JFYXPMOSASMFOH-VQHVLOKHSA-N 250.257 3.119 30 1 CGEF Nc1nc(-c2ccccn2)cn1/N=C/c1ccc(Cl)cc1 45388935 WHDSLTYXQSYRST-DJKKODMXSA-N 297.749 3.063 30 1 CGEF Sc1nnc(/N=C/c2ccccc2Cl)s1 96934142 PDQQYRUYTIPAOI-VZUCSPMQSA-N 255.755 3.231 30 1 CGEF N#C[C@@H]1CSC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587537609 ITHRUSMZQVUCEE-PXAZEXFGSA-N 299.395 3.156 30 1 CGEF COc1ccc2c(N/N=C/c3ccc(O)cc3)ccnc2c1 5929152 URIYEAGAUYKOIT-YBFXNURJSA-N 293.326 3.395 30 1 CGEF Cc1ccc(C2[C@@H](C#N)C(=N)SC(=N)[C@@H]2C#N)cc1 169700580 XLSJDNOPRJQIAQ-XFKKCKKNSA-N 268.345 3.060 30 1 CGEF C=C1CCC(=O)[C@@]2(C)CC[C@@H](C(=C)C(=O)OC)C[C@@H]12 2356593011 URCKOVHFRZSLMD-WWGRRREGSA-N 262.349 3.057 30 1 CGEF COC(=O)CCC=C(C)CC[C@H]1[C@@H](C=O)C1(C)C 2356786409 AQRJONCDVMZSKI-QWHCGFSZSA-N 252.354 3.137 30 1 CGEF Cc1cccc(/C=C/C(=O)/C=C/c2cccc(C)n2)n1 473126188 ZOLZZACSDRXGOJ-WGDLNXRISA-N 264.328 3.389 30 1 CGEF C=CCOc1ccc(Cl)c(F)c1[C@H]1C[C@@H]1CN 653704155 CKXYVEKDUJIGCW-BDAKNGLRSA-N 255.720 3.106 30 1 CGEF CC[C@]1([C@@H](C)S)CC(=O)c2cc(C)cc(N)c2O1 587412454 YWFXAUFWLFPILZ-YMTOWFKASA-N 265.378 3.010 30 1 CGEF C=CC[C@H](C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442608 MBWRAWZFBYIPOR-GDKCJGSASA-N 272.344 3.414 30 1 CGEF COc1ccc(C(=O)C=Cc2cccs2)c(O)c1 1857623264 OTXKDVFOTKPVAI-UHFFFAOYSA-N 260.314 3.358 30 1 CGEF Cc1ccc(C(=O)NO)cc1NCc1ccc(Cl)cc1 1772606572 QJSJFQHMDUHUEW-UHFFFAOYSA-N 290.750 3.380 30 1 CGEF C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 100646486 VQEPEYAAGGUCSA-CUBALJKWSA-N 268.360 3.113 30 1 CGEF CN/C(C)=N/c1nc2ccc(OC(F)(F)F)cc2s1 49072377 XTIBSWFWFFRJMV-UHFFFAOYSA-N 289.282 3.464 30 1 CGEF N#Cc1c(O)nc(SCc2ccccc2)nc1C1CC1 146834057 SCMGANIBWSCDMT-UHFFFAOYSA-N 283.356 3.224 30 1 CGEF CCN/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1 4865207 OUVZOBYLAZOQAH-LTGZKZEYSA-N 278.359 3.119 30 3 CGEF CC(=O)/C=C/[C@@H]1[C@](C)(O)[C@@H](O)C[C@@H]2C(C)(C)CCC[C@@]12C 100781173 BQUAFPABUCARCY-WNTKNVJZSA-N 294.435 3.096 30 1 CGEF endogenous,in-man C=C1C(=O)O[C@@H](c2c(F)c(F)c(F)c(F)c2F)[C@H]1C 64539149 YNKXEZZRWRWEPY-AGPWLVQFSA-N 278.176 3.172 30 1 CGEF CC1(C)O[C@@H]1Oc1c2occc2cc2ccc(=O)oc12 2356449641 SRSMIPIWBAUBCJ-AWEZNQCLSA-N 272.256 3.053 30 1 CGEF CC=C(C)C(=O)Oc1ccc(OC)cc1[C@@H]1O[C@@H]1C 2356759734 SRKAZFSLCLSHPY-QMTHXVAHSA-N 262.305 3.027 30 1 CGEF CC1=CC(=O)[C@H]2C[C@H]1[C@]2(C)CCC[C@H](C)C(=O)O 2356861102 UFJUADCKYVUHCT-NFOTXUCKSA-N 250.338 3.049 30 1 CGEF CC[C@@H](C)CCCCC/C=C\C#C/C=C\OC[C@@H](O)CO 34058392 POILPAKVYRBZLL-NVXGTBTCSA-N 294.435 3.426 30 1 CGEF CCCCCCCC/C=C/C#C/C=C\OC[C@@H](O)CO 140308742 BPDWNJUQPWBHGB-KXFIYMMPSA-N 280.408 3.180 30 1 CGEF CC1=C(/C=C/[C@]2(C)CCC(=O)O2)C(C)(C)CCC1=O 95099623 CCYRLEPYXAAIJA-DXWDOBMASA-N 262.349 3.344 30 1 CGEF biogenic,in-vitro N#Cc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)nc2c1 587060245 HMYSLYDDHKOHHL-UHFFFAOYSA-N 296.717 3.340 30 1 CGEF COC(=O)c1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1 587158486 NDOYMWVSWFXKRW-UHFFFAOYSA-N 295.273 3.027 30 1 CGEF CCn1cc(-c2[nH]c3cc(F)ccc3c2C#N)c(C)n1 587634898 BOSZKZJQQSBPFF-UHFFFAOYSA-N 268.295 3.371 30 1 CGEF C[C@H](C#N)[C@H]1CC[C@@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772585644 GTJLKUSQOWLDDP-UTUOFQBUSA-N 294.362 3.039 30 1 CGEF COc1c(C)c(O)cc(O)c1C(=O)/C=C/c1ccccc1 14814698 PVTAUQXAGOXGNJ-CMDGGOBGSA-N 284.311 3.311 30 1 CGEF Oc1ccc(/C=N/CCn2ccc3ccccc32)c(O)c1 1857630481 HXDQMGCDIOQLMB-LDADJPATSA-N 280.327 3.172 30 1 CGEF C#C/C=C\[C@@H]1[C@@H](O)CCC[C@]12CCC[C@@H](C/C=C\C=C)N2 137349695 DVQQCRBMIZRHPP-AFVFYVOOSA-N 285.431 3.350 30 1 CGEF C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)CCC[C@]57[C@@H]([C@H]2C(=O)[C@H]1C[C@H]37)N4C6 146067812 AEQMMISNDMJYNF-QWFXAOTCSA-N 295.426 3.031 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3c(C)ccnc3[nH]2)cc1 587964710 BKQWFUGZPQODCQ-FPLPWBNLSA-N 277.327 3.471 30 1 CGEF N#Cc1ccccc1SC=C1C(=O)CCCCC1=O 1857572608 NQHWNAWJEHZSQZ-UHFFFAOYSA-N 271.341 3.246 30 1 CGEF CCCCCCCC(=O)c1cc(=O)c(O)c(O)cc1C 1857603625 YWYGHHUQSZADDK-UHFFFAOYSA-N 278.348 3.310 30 1 CGEF CCCCCCCCCc1cc(CCCO)nc(N)n1 1772611250 MCJFQALJQWLDPS-UHFFFAOYSA-N 279.428 3.277 30 1 CGEF CCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1 3919723 MIFDSPKNXNSAMP-KNTRCKAVSA-N 287.363 3.400 30 1 CGEF C#CC=CC[C@@H]1CCC[C@]2(CCC[C@@H](O)[C@@H]2C=CC=C)N1 2356452839 FQIWPVJJYOOITJ-FCGDIQPGSA-N 285.431 3.350 30 1 CGEF CN(Cc1ccco1)c1cc(-c2cccc(C#N)c2)ncn1 4239297 HXRYBEIWEUJRFW-UHFFFAOYSA-N 290.326 3.245 30 1 CGEF C#C[C@@H](O)[C@]1(C)CC[C@H]2c3ccc(O)cc3CC[C@H]2C1 26396361 PGUHDYUGHBUNJJ-OKDNKWQNSA-N 270.372 3.223 30 1 CGEF N#Cc1cc2c(nc1NC1CCCCC1)CCCC2=O 28967443 AOLJUYISNQULBB-UHFFFAOYSA-N 269.348 3.217 30 1 CGEF Cn1ccnc1/C=N/Nc1ccnc2cc(Cl)ccc12 29134773 VUGDTDVLIHPZRD-GIJQJNRQSA-N 285.738 3.068 30 1 CGEF C=C(C)c1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC)N3C)cc1 36271138 MJWJZYIEKUODDB-VSZNYVQBSA-N 299.414 3.459 30 1 CGEF C/C(=N\NC(=N)N)c1ccc2c(ccc3ccccc32)c1 45324816 RYDIDEXBAJOGMJ-RGVLZGJSSA-N 276.343 3.200 30 1 CGEF C=C1CCC(=O)C(COC(C)=O)=CC[C@@H]2[C@H]1CC2(C)C 2356440216 SASAQHVEABIIIW-LSDHHAIUSA-N 276.376 3.447 30 1 CGEF CN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12 3948263 RXJIAQGHWRMBEZ-KGLIPLIRSA-N 267.376 3.485 30 1 CGEF C=C[C@@](C)(O)C[C@@H](C=C(C)CC(=O)C=C(C)C)OC(C)=O 2356383842 AXXJTACQKRRZET-IAGOWNOFSA-N 294.391 3.117 30 1 CGEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\[C@H](OC(C)=O)[C@H]12 100780868 ORJVLIMAQARNOU-UMMMEFPSSA-N 290.359 3.092 30 1 CGEF endogenous,in-man C[C@@H]1C[C@](O)(C#Cc2ccc3ccccc3c2)[C@H](C)CN1C 64539092 NBAJUKAFIJTFNK-JXXFODFXSA-N 293.410 3.283 30 1 CGEF CC(C)n1ccc(C(=O)c2coc3cc(C#N)ccc23)n1 587277901 HHUHCCPEDFYCCH-UHFFFAOYSA-N 279.299 3.313 30 1 CGEF CC(C)(C)c1ccc(-c2ccc(CN=C(N)N)cc2)cc1 205333113 VRFNNVATGVYLBJ-UHFFFAOYSA-N 281.403 3.425 30 1 CGEF CN(C)c1ncnc2ccc(-c3ccccc3C#N)cc12 4268408 JWUCIMHEMUXNFL-UHFFFAOYSA-N 274.327 3.234 30 1 CGEF C=C(CCC)C(=O)c1ccc(OCC(=O)O)c(C)c1C 28713767 ZEGAWHKFIJVIQD-UHFFFAOYSA-N 276.332 3.306 30 1 CGEF Cc1ccc2sn(/N=C/c3ccccc3)c(=O)c2c1 36428916 BXPHLPJBOPLTBT-MHWRWJLKSA-N 268.341 3.254 30 1 CGEF CC1=C2c3ccc4[nH]ncc4c3C[C@]2(C)CCC1=O 34633788 LLOQNYZFGFKLEE-INIZCTEOSA-N 252.317 3.262 30 1 CGEF Cc1ccnc2c1N[C@H](C#N)c1cccnc1N2C1CC1 40429962 JNAKMWVBLKSPDZ-CYBMUJFWSA-N 277.331 3.076 30 1 CGEF O=C(/C=C/c1cccc(/C=C/C(=O)c2ccccc2)c1)NO 45261326 ZIUZRZVTOUSZFL-WGDLNXRISA-N 293.322 3.101 30 1 CGEF O=C(/C=C/c1ccc2c(ccn2-c2ccccc2)c1)NO 84759214 LEZYLCKSYALZSG-VQHVLOKHSA-N 278.311 3.149 30 1 CGEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@H](OC(C)=O)[C@@H]12 263637665 ORJVLIMAQARNOU-ARFHVFGLSA-N 290.359 3.092 30 1 CGEF N#C[C@H](c1ccccn1)c1nc2ccccc2nc1Cl 13222812 RZAWNTXNYFPVOW-SNVBAGLBSA-N 280.718 3.334 30 1 CGEF C=C1CC/C(OC(C)=O)=C(/C)CC[C@@H](C(C)(C)O)C[C@@H]1O 15254894 QZYCUDRAMHSVOE-XQYZYSQISA-N 296.407 3.092 30 1 CGEF endogenous,in-man Cc1nc(C#Cc2cncc(Oc3cccnc3)c2)cs1 169698715 BYSWPWACIXVTRD-UHFFFAOYSA-N 293.351 3.434 30 1 CGEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1nc[nH]n1)C2 1857554182 RKHAZNBLWUFMDO-GJZKNGNHSA-N 278.425 3.184 30 1 CGEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)C(=O)CC[C@@H]12 1857623168 RZACPWSZIQKVDY-BYUHPEARSA-N 298.382 3.042 30 1 CGEF COc1ccc(C(=O)CCCCCCCC(=O)NO)cc1 103206857 ILTRBNSMBUJQKJ-UHFFFAOYSA-N 293.363 3.114 30 1 CGEF CCCCCCCCC(=CCC(=O)OC)C(=O)O 2356722517 JQHIGEBRVNAYST-UHFFFAOYSA-N 256.342 3.311 30 1 CGEF COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(F)cc1 45339125 ROKRINPAINFXQK-QPJJXVBHSA-N 288.274 3.142 30 1 CGEF COc1ccc2[nH]cc(/C=C/C(=O)c3ccncc3)c2c1 84653427 AWMUMCBOMRHBFG-GORDUTHDSA-N 278.311 3.468 30 1 CGEF N#C/C(=N\OC(=O)c1ccc(F)c(F)c1)c1ccccc1 40576614 FYARATBBBRGLHA-XMHGGMMESA-N 286.237 3.049 30 1 CGEF C#Cc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(F)c1 587381620 KJTCQTAVPADJGC-QGZVFWFLSA-N 295.313 3.404 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1N 587916324 HOGJBGNHWFTOTG-UHFFFAOYSA-N 275.710 3.470 30 1 CGEF N#Cc1ccc(-c2cccc3ncnn23)cc1C(F)(F)F 1772646137 NPQUMGVYGVCXGJ-UHFFFAOYSA-N 288.232 3.287 30 1 CGEF C/C=C/C#CC#CCC/C=C/C=C\C(=O)NCC(C)C 204938380 GUJXDSIRNUISDE-CEUFOMFGSA-N 269.388 3.234 30 1 CGEF CC(C)Cc1cnc(C(=O)/C=C/c2ccccc2O)cn1 5962870 VGSZTNZKIRNRBO-BQYQJAHWSA-N 282.343 3.277 30 1 CGEF N#Cc1ccc(C2=NO[C@@H]3CCC[C@H]23)cc1C(F)(F)F 95578959 BRDCBMNKBRNPRG-CMPLNLGQSA-N 280.249 3.480 30 1 CGEF CC(=O)OC[C@@]1(C)[C@H]2CC[C@H](C)[C@@]13CC(=O)C(C)=C3C2 2356416849 HOZGRWKWFBNNJN-GGGSXHOBSA-N 276.376 3.281 30 1 CGEF C[C@@]1(CO)CC[C@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 36088177 XCQZFNGICWIWML-VJUNAUMWSA-N 260.377 3.267 30 1 CGEF C/C(=N\OC(=O)c1cc(F)ccc1F)c1nccs1 49112250 JHUKPHYAOBESJR-FRKPEAEDSA-N 282.271 3.002 30 1 CGEF COc1c(C2CCC2)ccc(-c2cnc(N)c(C#N)n2)c1F 224568824 HAIWLJUFRASWDS-UHFFFAOYSA-N 298.321 3.013 30 1 CGEF Cc1[nH]c2ccc(N)cc2c1/C=C/C(=O)c1ccncc1 299857560 FMOKMLYPTUVUKI-HWKANZROSA-N 277.327 3.350 30 1 CGEF N#Cc1cc2nc(-c3ccoc3C3CC3)[nH]c2cc1C#N 586900700 DPWKITFAZHDNKX-UHFFFAOYSA-N 274.283 3.444 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cscc1CO 587921297 ZOGNLNYEQPSWNR-UHFFFAOYSA-N 278.760 3.302 30 1 CGEF C#CCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C 27555595 QLVSIRINICYAHG-JVPBZIDWSA-N 283.415 3.330 30 1 CGEF C#C/C=C\C[C@@H]1CCC[C@H]2[C@@H]1CC[C@H]1CC[C@@H](CCO)N12 230625892 IQTIQAXNJBRKRG-CGYPUVJPSA-N 287.447 3.360 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncc(C#N)cc1C 587910580 IQNJJJQMHRKUNV-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF C[C@H](C#N)c1cccc(-c2nc3ccc(CO)cc3[nH]2)c1 587187342 GBZMYDZDWPNQBY-LLVKDONJSA-N 277.327 3.349 30 1 CGEF CCC[C@@H](C)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C#N 587650316 JITSQXKSCJOYIH-SNVBAGLBSA-N 290.388 3.347 30 1 CGEF CC[C@@H](C)[C@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428456 OSJQTSDVHQYOIJ-JUKMUDQWSA-N 285.343 3.141 30 1 CGEF C=C(CCCCO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1 2356668260 JPCBNOLAAJWSEX-HSFUPAIVSA-N 296.451 3.034 30 1 CGEF CCCCCCC[C@@H](O)/C=C/C#CC#CCCCO 85831998 XOENZUAFVYYLIG-OKACTXMXSA-N 262.393 3.043 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc2c1C[C@H](O)C2 587911246 ONRDAPCEGWPRRP-MRXNPFEDSA-N 298.769 3.208 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncccc1C(C)=O 587913553 WMLYKXFPLPHQEJ-UHFFFAOYSA-N 285.730 3.346 30 1 CGEF Cc1c(-c2nc3cc(C#N)ccc3[nH]2)oc2c1[C@H](O)CCC2 586905482 QNPYSFBXQYMXNJ-CYBMUJFWSA-N 293.326 3.373 30 1 CGEF CCC(C)(C)C(=O)N(O)Cc1cc(F)cc(F)c1F 1772635129 RRHZFHZAVRUWFD-UHFFFAOYSA-N 275.270 3.258 30 1 CGEF C#Cc1c2c(nc3ccc(O)cc13)-c1ccc(O)cc1OC2 28949791 NFDYBNVVFHAKIV-UHFFFAOYSA-N 289.290 3.187 30 1 CGEF in-vivo Cc1cccc(Oc2ccc(/C(=N/O)n3ccnc3)cn2)c1 72184150 PIRNHNDGLFHCFZ-MNDPQUGUSA-N 294.314 3.063 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3ccc(O)cc3[nH]2)cc1 587966847 YNKFVJFMEAUHIQ-CMDGGOBGSA-N 278.311 3.473 30 1 CGEF CCCc1c(O)ccc2c1O[C@@](CC#N)(C(F)F)CC2=O 587464591 UEKDMWRZVMFGFU-OAHLLOKOSA-N 295.285 3.227 30 1 CGEF Cc1cc(N/C=C2\C(=O)C=Cc3ccccc32)no1 104034825 OKOHSZNBLLFNOU-LCYFTJDESA-N 252.273 3.032 30 3 CGEF O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1cc(Cl)ccc1O 27198863 HLVYIINXMPKWQE-GORDUTHDSA-N 293.662 3.443 30 1 CGEF C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CCC=C(C)C[C@@H](C)[C@H]12 2356782319 DQCPFZHKSSIEHG-UYLCMAPUSA-N 262.349 3.008 30 1 CGEF N#Cc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144929594 OWXWZHUPQUNOQL-AWEZNQCLSA-N 275.229 3.337 30 1 CGEF N#Cc1ccc(-c2cc(=O)c3c(F)cccc3o2)cc1 96270616 AMARDZYZWOUIBS-UHFFFAOYSA-N 265.243 3.471 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(O)cc1OC 587900729 QMHPHNMRMKRMCO-UHFFFAOYSA-N 288.730 3.463 30 1 CGEF C#CCC1(c2nc3cc(C)cnc3[nH]2)CCCCC1 586878482 IPJOYVMDNTVOLY-UHFFFAOYSA-N 253.349 3.492 30 1 CGEF COC(=O)C[C@H]1CCC(=O)C1=CC1CCCCC1 1857648814 ZCXORXPNCCFBPR-GFCCVEGCSA-N 250.338 3.035 30 1 CGEF C#CCOc1cccc2c1-c1cccc3c1[C@H](C2)N(C)CC3 209431382 SIOFUKNCUIDAPQ-KRWDZBQOSA-N 289.378 3.451 30 1 CGEF in-vitro CC1(C)CCC2=C(O1)c1ccc(Cl)cc1C(=O)C2=O 28097450 JFEKENRBJBRARS-UHFFFAOYSA-N 276.719 3.406 30 1 CGEF COc1ccc(C(O)=CC(=O)c2ccccc2)c(O)c1 2356860345 UEEMVXUCOQRAQA-UHFFFAOYSA-N 270.284 3.183 30 1 CGEF CC(=O)O[C@H]1C=CC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 35241628 FJZBAGIMAUDSAO-MZPVMMEZSA-N 274.360 3.366 30 1 CGEF C[C@@H]1C/C(=N/O)c2ccc(-c3ccc(C#N)n3C)cc21 45253741 KILRDCUJPOLGKG-XYGCICOMSA-N 265.316 3.249 30 1 CGEF C=C1CC[C@@H](OC(C)=O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 238763609 XRXBQYLENKQKNY-JYYAWHABSA-N 280.408 3.462 30 1 CGEF C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)[C@H]1CC=Nc2ccccc21 238733428 KZSGJHYBMKOXRP-FUUSMOTLSA-N 296.414 3.134 30 1 CGEF N#Cc1c([C@@H]2CCOC2)[nH]c2ccc(F)c(Cl)c12 587630576 LYBDEWIYYCORDP-SSDOTTSWSA-N 264.687 3.336 30 1 CGEF N#Cc1ccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2c1 587174979 UXUGONCKXHTLDV-OAHLLOKOSA-N 279.274 3.250 30 1 CGEF COc1cc(/N=C/c2ccccc2[N+](=O)[O-])cc(OC)c1 1772575933 CPZBSEYJHFUMSR-MHWRWJLKSA-N 286.287 3.363 30 1 CGEF C#CC#CC/C=C\CCC/C=C/C(=O)NCC(C)C 14771366 AUFSPNOHXVRCBY-NRSBDZSJSA-N 257.377 3.068 30 1 CGEF O=C(/C=C/c1nc(O)c2ccccc2n1)c1ccc(F)cc1 1857569121 YPNVHQXXLIXTQP-MDZDMXLPSA-N 294.285 3.371 30 1 CGEF O=C(/C=C/c1ccccc1Cl)c1c(O)cc(O)cc1O 103204454 WTKDVGIOVYCWEO-AATRIKPKSA-N 290.702 3.353 30 1 CGEF O=C(O/N=C/c1c(F)cccc1F)c1ccccc1 38213223 AFAARECKWLWWBF-RQZCQDPDSA-N 261.227 3.156 30 1 CGEF COc1ccccc1/C=C1\COc2cc(O)ccc2C1=O 96917209 PZVWHSZTAQGWGD-XYOKQWHBSA-N 282.295 3.060 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCC=O)(C1CC1)O2 587404668 GSZPZUNRSSPXHT-QGZVFWFLSA-N 287.359 3.060 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(F)cc1C#N)O2 587385547 OTYJVIZIGHBZSN-MRXNPFEDSA-N 296.301 3.295 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C)nc1O 587902820 BCRWFMBACZVHED-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF Cn1ncc2ccc(C#Cc3c(F)cccc3F)cc21 1857765489 GWTJAHWHBQXHQS-UHFFFAOYSA-N 268.266 3.251 30 1 CGEF Cc1ccc(/N=C/CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1 169688758 NYSCFCSJQYDNED-DJKKODMXSA-N 299.370 3.231 30 1 CGEF CCCN(CCCC#N)[C@@H]1CCc2c(O)cccc2C1 27998013 FOHUHYKENVAVAP-OAHLLOKOSA-N 272.392 3.265 30 1 CGEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccn1 102289130 ZFKBCSHYDCFGPK-WUVIJCSQSA-N 298.342 3.063 30 1 CGEF O=C(/C=C(O)/C=C/c1ccc(O)cc1)c1ccccc1O 101664782 CMCZZCXSRJJHPK-KSMSJBKCSA-N 282.295 3.436 30 1 CGEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\[C@@H](OC(C)=O)[C@H]12 100780866 ORJVLIMAQARNOU-SYJZYFECSA-N 290.359 3.092 30 1 CGEF endogenous,in-man Cc1nc(NC(=O)c2cc(F)cc(C#N)c2)sc1C 58512498 RNGQXRYHDIETFS-UHFFFAOYSA-N 275.308 3.023 30 1 CGEF CCCCCCCCCC=C1C(=O)O[C@](C)(OC)[C@@H]1O 2356600324 HYRMWBVOZFMSIF-ZBFHGGJFSA-N 284.396 3.334 30 1 CGEF CC(=O)O[C@H]1C2=C(C)C(=O)C[C@@]23[C@@H](C)CC[C@H]1C3(C)C 2356683855 FHGRIGPOCXOGPU-LQBRZBCFSA-N 276.376 3.280 30 1 CGEF COC(=O)[C@H]1[C@H](C)CC[C@H]2[C@H]1CCC1=CC(=O)C=C[C@@]12C 653775558 VAFATWFNLWLFGM-VUGYMSSZSA-N 288.387 3.303 30 1 CGEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC#N)N1 587732044 KJIWEVNYIFDYJC-AMIZOPFISA-N 297.171 3.251 30 1 CGEF N#Cc1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1 587058416 FXKJYMAEKIVOCZ-CQSZACIVSA-N 283.718 3.170 30 1 CGEF COc1cc(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1 14814702 JUZVHLGKYJTCKP-CMDGGOBGSA-N 284.311 3.311 30 1 CGEF endogenous,in-man C=C1C(=O)O[C@@H]2CC(C)=C[C@H](C)C[C@]3(C)O[C@H]3C[C@@H]12 2356621396 ALZAUQVBTYKTMB-DLPRDNSUSA-N 262.349 3.008 30 1 CGEF C=C(CCCCO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2C1 2356668261 JPCBNOLAAJWSEX-ZBRFXRBCSA-N 296.451 3.034 30 1 CGEF CCN[C@@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 38777477 SPOMJORBQNBLFJ-CHWSQXEVSA-N 253.349 3.285 30 1 CGEF CCO/N=C(/C/C=N/OCC)c1ccc(CC)cc1 45484481 BGJAIODGKXEDGU-LRXYHQOISA-N 262.353 3.402 30 1 CGEF C=C1CCC(=O)[C@]2(C)CC[C@@H](C(=C)C(=O)OC)C[C@@H]12 238744726 URCKOVHFRZSLMD-DVOMOZLQSA-N 262.349 3.057 30 1 CGEF C=C[C@H](C)N1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C 100640220 UKEVPQXYIJDXEL-RUZGCFLTSA-N 271.404 3.491 30 1 CGEF CCN(CC)CC[C@]1(C)OC=C(c2ccccc2)C1=O 26289960 JUGAZHWPSRXJPG-KRWDZBQOSA-N 273.376 3.117 30 1 CGEF C=C1[C@H]2CCN(C)[C@@H]([C@@H]2CC)[C@@H]2c3ccccc3N[C@@H]12 2356614027 FCWXLJIBTVFAQF-POOHYDRCSA-N 268.404 3.481 30 1 CGEF CCOC(=O)c1sc(N/N=C\c2ccccc2)nc1C 33377728 QBCSKDDXCWSUIG-DHDCSXOGSA-N 289.360 3.074 30 1 CGEF N#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@@H]1CO2 40676548 JLHYDFVXCXCPKN-SJLPKXTDSA-N 290.366 3.166 30 1 CGEF N#Cc1cc(-c2nc3ccc(F)c(F)c3[nH]2)ccc1O 587188567 QEYLGCAUIHBILP-UHFFFAOYSA-N 271.226 3.085 30 1 CGEF N#Cc1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586903053 NEGBJNOSSDMDMI-BBRMVZONSA-N 275.311 3.004 30 1 CGEF N#Cc1cccc2nc(C3(c4ccccc4O)CC3)[nH]c12 586896893 LMUKMAZTRQKARF-UHFFFAOYSA-N 275.311 3.220 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccsc1)O2 587415394 ZTDMWLFVFSDBOZ-INIZCTEOSA-N 298.367 3.413 30 1 CGEF C[C@@]12CCC(=O)C=C1Cc1c2nc2cccc3c2c1CC3 587215598 QWQAPCDTWHHZOA-LJQANCHMSA-N 275.351 3.437 30 1 CGEF C/C(=N\N)c1c(C)n[nH]c1Nc1ccc(C(F)(F)F)cc1 13781049 FBCZLSZPAYMOFI-FBCYGCLPSA-N 297.284 3.163 30 1 CGEF COc1ccc2c(c1)OC/C(=C\c1ccccc1O)C2=O 1857751274 ZJXBQIFRFXLUTA-XYOKQWHBSA-N 282.295 3.060 30 1 CGEF CC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1cccs1 8682069 ZUPGTMJAGOHZKX-AWEZNQCLSA-N 290.388 3.087 30 3 CGEF Cc1ccccc1/N=C1/C(=O)c2cncnc2C(O)=C1Cl 27080271 DYYYMANGYXLACB-CPNJWEJPSA-N 299.717 3.219 30 1 CGEF COc1ccc(/C=N/n2sc3ccc(C)cc3c2=O)cc1 40940133 GHVFQQIKUYGQOC-LICLKQGHSA-N 298.367 3.262 30 1 CGEF C=CCc1ccc(O)c(-c2cc(O)ccc2C=O)c1 238751741 RSMLSJODBILWPL-UHFFFAOYSA-N 254.285 3.306 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587257903 QNKQBYKPKXRAFN-GFCCVEGCSA-N 287.260 3.471 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccncc1C 587902724 NSHNVLMZIULLLY-UHFFFAOYSA-N 257.720 3.452 30 1 CGEF COC(=O)C1=CCC(C)(C)C=CC(=O)[C@H](C)CCC1 1857628614 ZREQRFZRNQOTPB-GFCCVEGCSA-N 264.365 3.447 30 1 CGEF COC(=O)[C@H](CC[C@@H]1C=CCC1)/N=C\c1ccccc1 6040567 MRFMREBRFTXQMX-XBNPZXQFSA-N 271.360 3.394 30 1 CGEF CCn1c(N/C=C2\C=CC(OC)=CC2=O)nc2ccccc21 104026806 WLFCJXZSDKYCRY-VAWYXSNFSA-N 295.342 3.021 30 3 CGEF CC(=O)C=C1C(=O)Nc2c(CC=C(C)C)cccc21 2356680167 XVLLKXHIXKULDT-UHFFFAOYSA-N 255.317 3.120 30 1 CGEF COc1cc(O)c(/C=C/C(=O)c2ccccc2)c(O)c1 38921288 OZYYOEPXLCPMGL-BQYQJAHWSA-N 270.284 3.003 30 1 CGEF Nc1ccccc1C#C/C=C\C#Cc1ccc([N+](=O)[O-])cc1 40834041 YRQVMNNDEXTFTA-UPHRSURJSA-N 288.306 3.136 30 1 CGEF C/C=C1/CN2[C@@H]3C[C@H]1[C@H](C=O)[C@H]2Cc1c3[nH]c2ccccc12 238739149 MHASSCPGKAMILD-JETRVRJXSA-N 292.382 3.231 30 1 CGEF N#Cc1cccc2nc(CCc3cccc([N+](=O)[O-])c3)[nH]c12 587270446 PBUCUJYMTORENT-UHFFFAOYSA-N 292.298 3.128 30 1 CGEF O=C(O)CCCCC[C@H](CS)CCCCC(=O)O 26381209 MYURBRKQFAGFLZ-NSHDSACASA-N 276.398 3.213 30 1 CGEF CC1(C)C[C@@H]2[C@H](C(=O)O)CC[C@@H]3O[C@@]3(C)CC[C@H]21 2356435480 DMOOLKYASOPWDE-CYRTVHNOSA-N 252.354 3.081 30 1 CGEF COC1=C/C(=C\Nc2sc(C)c(C)c2C#N)C(=O)C=C1 100436904 VNFXYVMBEQKRMZ-DHZHZOJOSA-N 286.356 3.202 30 3 CGEF C=C(C(=O)O)[C@@H]1CCC2=CCC[C@H](COC(C)=O)[C@@]2(C)C1 85725406 XBXNVMMUJKUYHT-UNEWFSDZSA-N 292.375 3.333 30 1 CGEF C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)[C@H](OC(C)=O)[C@H]2C 238777735 MBYMPIVTBYFYFY-ODVANORSSA-N 276.376 3.446 30 1 CGEF O=CC[C@@H](NC(=O)Oc1ccccc1)c1ccccc1 95920823 HHWCOMIRIZKFCW-OAHLLOKOSA-N 269.300 3.105 30 1 CGEF in-vitro CC(=O)O[C@H]1C2=C(C)C(=O)C[C@]23[C@H](C)CC[C@H]1C3(C)C 238781235 FHGRIGPOCXOGPU-MEZCYXNBSA-N 276.376 3.280 30 1 CGEF COc1ccc(/C=C/C=C/C(=O)c2ccc[nH]2)cc1 653803324 WZCNEQITVVJAKQ-WVORFHHMSA-N 253.301 3.476 30 1 CGEF CCc1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2c1 587250053 RNXFVTIRJXLQEH-UHFFFAOYSA-N 262.316 3.246 30 1 CGEF C[C@]12CN(C(=O)c3ccccc3)[C@@]3(C#N)C[C@@H]1CC[C@@]23C 169300380 YHAUHMFUJLMLCC-LEUOFYLZSA-N 280.371 3.231 30 1 CGEF C=CCOCc1c2ccoc2c(OC)c2oc(=O)ccc12 27521379 UCKDAKNRBRBCCG-UHFFFAOYSA-N 286.283 3.250 30 1 CGEF C/C(=N\NC(=N)N)c1ccc2ccc3ccccc3c2c1 45191759 YQAHFCBHRNWAAG-RGVLZGJSSA-N 276.343 3.200 30 1 CGEF COCCOCC[C@H](C#N)c1ccc(Cl)cc1 95872394 WTCWAURMGYZWPM-GFCCVEGCSA-N 253.729 3.000 30 1 CGEF Oc1ccc(Cl)cc1C=NN1CCCCCC1 254044317 DVTGPCIZUKQCJW-UHFFFAOYSA-N 252.745 3.256 30 1 CGEF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c(C#N)c1)CC2=O 587486085 SNFMPDIPFFDEBE-INIZCTEOSA-N 296.326 3.251 30 1 CGEF Cc1ccc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1C#N 587187986 LRGCUHKFYXZRPQ-HNNXBMFYSA-N 291.314 3.134 30 1 CGEF Cc1ccc(Nc2nc(C#N)nc(NC3CCCC3)n2)cc1 13831518 NHGAWIBKUIONQG-UHFFFAOYSA-N 294.362 3.150 30 1 CGEF C[N+](C)(C)C[C@H]1CCCC/C1=N\OC(=O)c1ccccc1 18056049 YMNMKRXNOBTSSU-FWWJWKNHSA-N 289.399 3.096 30 1 CGEF CCOc1ccc2c(c1)C(=O)/C(=C/c1ccncc1)C2 1857538459 AJEREZYKJILDQG-NTEUORMPSA-N 265.312 3.303 30 1 CGEF C=CC=C[C@@H]1[C@H](O)CCC[C@]12CCC[C@@H](CC=C)N2 2356668337 NDUJMZYUYZWLLS-QBPKDAKJSA-N 261.409 3.347 30 1 CGEF COc1ccc([C@@H]2CC=CC[C@H]2C#N)c(OC)c1OC 28770619 YMSJGHDALRIUAE-NWDGAFQWSA-N 273.332 3.286 30 1 CGEF O=C1C2=C(COC(c3ccccc3)=C2)C(=O)c2ccccc21 139111580 WNJSQHGFGORSEF-UHFFFAOYSA-N 288.302 3.434 30 1 CGEF c1ccc(Oc2cccc(/N=C3/NCCO3)c2)cc1 40918818 FVXIELXUQRZBOJ-UHFFFAOYSA-N 254.289 3.086 30 1 CGEF COc1ccc2c(N/N=C/c3ccc[nH]3)ccnc2c1 43070703 KYZHJMTVDUFTHA-VCHYOVAHSA-N 266.304 3.018 30 1 CGEF COc1ccc2[nH]ccc(=NN=Cc3ccccc3)c2c1 253681519 AGNHPXUHRUUYQH-UHFFFAOYSA-N 277.327 3.111 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(N)c1OC 587901176 ZIHDGHMDQYIJPF-UHFFFAOYSA-N 287.746 3.339 30 1 CGEF Cc1cccc2[nH]c(C=NOCc3ccccc3)nc12 587191222 WDQSKZVNRGGKBY-UHFFFAOYSA-N 265.316 3.422 30 1 CGEF C=C[C@]1(c2ccccc2Cl)N/C(=C/OCC)CO1 1624901 ZASZRIRZCRMUMT-MARXPDLDSA-N 265.740 3.177 30 1 CGEF CN(C)c1ccc(/C=C/C(=N\O)c2ccccc2O)cc1 1857566659 IXBLJWIVUBSKDE-MLNSLSNSSA-N 282.343 3.350 30 1 CGEF C/C(=N\CC1(CC(=O)O)CCCCC1)c1cccnc1 103216566 UHVUZUPBDGBFDI-QGOAFFKASA-N 274.364 3.316 30 1 CGEF OCC=CC#CC#CCC=CCCCCCCCCO 2356464466 LETMGPQSRWMBMO-UHFFFAOYSA-N 274.404 3.211 30 1 CGEF CC(=O)C=C[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H](O)[C@@]1(C)O 2356527293 BQUAFPABUCARCY-DTJSUFBGSA-N 294.435 3.096 30 1 CGEF CN1CCCCC1=Nc1ccc(Br)cc1C#N 2356850858 QBBFWDLZPOZZJE-UHFFFAOYSA-N 292.180 3.466 30 1 CGEF C=C(C)c1ccc([C@@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1 138399182 FIISMIHWBCMEDD-TWMKSMIVSA-N 285.387 3.117 30 1 CGEF COC(=O)/C=C(C)\C=C\[C@@H]1C(C)=CC(=O)CC1(C)C 238745764 HZJUGZNTFKMJQC-XSQMKERSSA-N 262.349 3.223 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(OC)c(C#N)c1 587909619 WYIBRNZPAFUVHY-UHFFFAOYSA-N 298.729 3.024 30 1 CGEF O=C(NCCCCCCS)c1cc2ccccc2[nH]1 13609400 URJDASWLPGKURN-UHFFFAOYSA-N 276.405 3.388 30 1 CGEF C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C)[C@@H](OC(C)=O)C[C@@H]12 169365934 DPXBPEOSQDXEQD-ZMXHGDINSA-N 290.359 3.092 30 1 CGEF N#Cc1ccc([C@@H]2CCCc3cncn32)c(Cl)c1 103231351 IQRWMBPYXCHOOI-AWEZNQCLSA-N 257.724 3.334 30 1 CGEF CO[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)cc1 103179352 OOLUEKBHWUULLI-TZMCWYRMSA-N 294.782 3.287 30 1 CGEF Cc1ccc(S(=O)(=O)OC[C@@]23CC[C@@H](C2)[C@H]2C[C@@H]23)cc1 102961744 XGWQFTMPQGPTQI-DRPJVOAASA-N 292.400 3.137 30 1 CGEF Oc1[nH]ncc1/C=N/c1ccc(Cl)cc1Cl 101497084 BABNOOPZYYYTQC-YIXHJXPBSA-N 256.092 3.173 30 1 CGEF COc1cc(C(=O)C=Cc2ccccc2)c(O)cc1O 2356747604 HHKHXCOFQIAPMB-UHFFFAOYSA-N 270.284 3.003 30 1 CGEF C=C[C@H](C[C@H](O)c1ccc(O)cc1)c1ccc(O)cc1 84757280 DHPAADOIIQYBKZ-PXAZEXFGSA-N 270.328 3.491 30 1 CGEF C=C1[C@H]2C[C@@H]3N(CC[C@@]34c3ccccc3N[C@@H]14)C[C@H]2CC 138300924 MHEUHLQRJISMND-CSJNCLCHSA-N 280.415 3.409 30 1 CGEF Cc1cc2c(cc1C)[n+](=O)c(-c1cccs1)c(C#N)n2O 377829944 DAFUYXNSXRYTCM-UHFFFAOYSA-N 298.347 3.010 30 1 CGEF CSC(/C=C1\c2ccccc2C=CN1C)=[S+]C 377814334 AQBKKWPYMGJKNZ-JLHYYAGUSA-N 262.423 3.149 30 1 CGEF C=CC(C)(C)c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587954366 QVMZYINYMZBDMX-UHFFFAOYSA-N 278.739 3.467 30 1 CGEF N=C(CS)NCCC12CC3CC(CC(C3)C1)C2 169332479 FFJMHADHDGNHHR-UHFFFAOYSA-N 252.427 3.090 30 1 CGEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccn1 102289120 ZFKBCSHYDCFGPK-WECAROLCSA-N 298.342 3.063 30 1 CGEF O=C(/C=C/c1ccccc1)Cn1cc(-c2ccccc2)nn1 66262038 QJGLDOTVWASFCL-VAWYXSNFSA-N 289.338 3.228 30 1 CGEF CCCCCCC[C@@]1(c2ccncc2)CCC(=O)NC1=O 36289292 XOABVSOETOFQEL-KRWDZBQOSA-N 288.391 3.117 30 1 CGEF CC(C)=C(C)[C@@H]1CC2=C(O1)C(=O)c1cccc(O)c1C2=O 40835531 AGCMZPBVRANPQK-ZDUSSCGKSA-N 284.311 3.171 30 1 CGEF C=CCN(CC=C)CCOC/C=C/c1ccccc1 84668849 BBUVPKFZOURHAN-DHZHZOJOSA-N 257.377 3.390 30 1 CGEF O/N=C(\CSc1ccccc1)c1cccc(O)c1 95580395 CEHZWJYAGWXBSE-CCEZHUSRSA-N 259.330 3.363 30 1 CGEF COC(=O)c1cccc(-c2[nH]c3cccc(F)c3c2C#N)n1 587636732 GLBLINAZTAHIJK-UHFFFAOYSA-N 295.273 3.027 30 1 CGEF C#CCC1(c2nc3cc4nc(O)[nH]c4cc3[nH]2)CCCCC1 586879567 TWXVJHVMZICNOV-UHFFFAOYSA-N 294.358 3.370 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CS)(C(C)(C)C)O2 587408930 FMPSFFPTKLSTDE-OAHLLOKOSA-N 279.405 3.257 30 1 CGEF C=CC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@@H](C)CC[C@H]1[C@@]24O3 27428795 BXVRBVRWCCGRRI-OUAHDOIBSA-N 292.375 3.020 30 1 CGEF Cc1n[nH]c(O)c1/C=N/c1ccc(C(F)(F)F)cc1 101660128 XYNHVZVDWBZITJ-OMCISZLKSA-N 269.226 3.193 30 1 CGEF CCc1ccc(O)c(N/C=C2\C=CC=C(C)C2=O)c1 100587098 SESNLDNLGPKJDV-JLHYYAGUSA-N 255.317 3.336 30 3 CGEF C=CCN1CCC[C@]2(c3cccc(O)c3)CC[C@H]1C2 29306816 ZLLZQCWXBYOELP-RDJZCZTQSA-N 257.377 3.464 30 1 CGEF N#Cc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@H]1CO2 26171508 JLHYDFVXCXCPKN-WMZOPIPTSA-N 290.366 3.166 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](OC(C)=O)[C@]2(C)C1 2356449365 JSANAILUYYDJOG-NDVGNUNBSA-N 294.391 3.411 30 1 CGEF CC1=C2C=C[C@@]34C[C@@](C)(CC[C@H]3[C@]2(C)CCC1=O)C(=O)O4 2356745167 IDZFHPGGTPUPGD-DZOHQFGASA-N 286.371 3.344 30 1 CGEF C[C@]1(C=O)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 36088179 XFDLZKMDVPATED-VDNDLQMASA-N 258.361 3.473 30 1 CGEF CNc1nc(C)c(C(=O)/C=C/c2ccccc2OC)s1 71296099 DAEJLZRNZXWTRK-CMDGGOBGSA-N 288.372 3.398 30 1 CGEF CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1 95581818 CZWUYUYQOZHEAK-MRXNPFEDSA-N 272.392 3.063 30 1 CGEF Fc1cc2nc(C#Cc3ccccc3)[nH]c2cc1F 587953413 KITPJMMCMJDZAC-UHFFFAOYSA-N 254.239 3.241 30 1 CGEF C=C(C)[C@H](O)CC/C(=C\C(=O)O)CCC=C(C)C 14490545 MXNLIUDWXZYNJJ-QLKUMGTLSA-N 252.354 3.461 30 1 CGEF C/C(=N\N=C(\N)S)c1ccc(Nc2ccccc2)cc1 13580128 UYRRWIXEEYODEH-WOJGMQOQSA-N 284.388 3.399 30 1 CGEF CC1=C(C)C(=O)C(CCCCCCC(=O)O)=C(C)C1=O 43260441 HPJSNEGBSHYMAH-UHFFFAOYSA-N 278.348 3.216 30 1 CGEF CC1(C)O[C@H](CCC#N)CN1C(=O)OCc1ccccc1 1650913 YVAVBBCAJGIFED-CQSZACIVSA-N 288.347 3.064 30 1 CGEF C=CCn1c(=N)sc2cc(OC(F)(F)F)ccc21 26727725 ZVPTUUGZESNLEU-UHFFFAOYSA-N 274.267 3.267 30 1 CGEF Cc1ccc(/N=C/c2c(O)c3ccccc3n(C)c2=O)cc1 102785384 BYYGXUYOURDXKJ-YBFXNURJSA-N 292.338 3.303 30 1 CGEF CC/N=C1/C(c2ccc(O)cc2)=C(O)c2cc(O)cc(O)c21 101023030 HSEJJVQDYADLME-VLGSPTGOSA-N 297.310 3.052 30 1 CGEF C=CCOc1ccc(F)c(Cl)c1[C@H]1C[C@@H]1CN 653700487 KIJHMGMGAZFWTB-BDAKNGLRSA-N 255.720 3.106 30 1 CGEF N#Cc1ccc2c(C(=O)c3cccnc3F)coc2c1 587278318 OIKNVSNCCJGFFV-UHFFFAOYSA-N 266.231 3.070 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)c2cn[nH]c2c1 587907001 BTJVBCOOMNRYJW-UHFFFAOYSA-N 297.745 3.207 30 1 CGEF Fc1cccc(F)c1C#Cc1cccc2[nH]ncc12 1857771803 UPMSVQCTWCRCAT-UHFFFAOYSA-N 254.239 3.241 30 1 CGEF C=CCc1ccc(O)c(-c2cc(O[C@@H](O)C=C)ccc2O)c1 205254415 NRUXZTKLMMVTHG-GOSISDBHSA-N 298.338 3.377 30 1 CGEF CC(C)CCn1ccc(-c2ccccc2)c(C#N)c1=O 84596995 JSHCAYXRWHQQOX-UHFFFAOYSA-N 266.344 3.433 30 1 CGEF CC1=C2C[C@H]3C[C@H](CO)[C@H]4CC=C[C@@H](C1=O)[C@@]24C3(C)C 85549678 NURZWGBLQDVXAU-HYUMNODKSA-N 272.388 3.123 30 1 CGEF biogenic,in-vitro COC1=Cc2c(cc(O)c3cc(C)c(O)cc23)C(C)(C)C1=O 143509671 VGEYPQGOLPOWNN-UHFFFAOYSA-N 298.338 3.407 30 1 CGEF CC(=Nc1ccccc1)C1=C(O)[C@H](CC(C)C)NC1=O 263593041 AVJUVEFYKAOWKG-ZDUSSCGKSA-N 272.348 3.136 30 1 CGEF COc1cccc(C=NN=c2cc(C)[nH]c3ccccc23)c1 299808209 DFNHHKAQOQLGNW-UHFFFAOYSA-N 291.354 3.420 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2nc(O)[nH]c2c1 587907098 DHCIXRONSRLFNU-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF N#Cc1ncc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)s1 587022714 VUJWCEJKWYPWQD-UHFFFAOYSA-N 296.689 3.490 30 1 CGEF C=Cn1cc(C#Cc2cc(Cl)ccc2OC)cn1 587908980 GKCLOBPFTHLSBV-UHFFFAOYSA-N 258.708 3.045 30 1 CGEF COC(=O)[C@H](CC[C@H]1C=CCC1)/N=C\c1ccccc1 6040565 MRFMREBRFTXQMX-BKJUIBSQSA-N 271.360 3.394 30 1 CGEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C=O)[C@@H]1CCC2=O 13737739 IMIRMQOMASATMY-BHHKEHIISA-N 298.382 3.042 30 1 CGEF N#C[C@H](c1cccc(O)c1)[C@@H](C#N)c1ccc(O)cc1 27431903 BADKZHZZWRDDGZ-JKSUJKDBSA-N 264.284 3.012 30 1 CGEF CCCCCCCCCCCS(=O)(=O)CC(=O)O 95919310 IRXGVINFXKCUGD-UHFFFAOYSA-N 278.414 3.017 30 1 CGEF biogenic,in-vitro CC(C)(C)C1CSC(C2=CC(=O)C=CC2=[N+]=[N-])SC1 13733436 VYBGPELNPWTHFY-UHFFFAOYSA-N 294.445 3.191 30 1 CGEF N#CCCN(CC#Cc1ccccc1)OCc1ccccc1 7992510 XPHXVNDGMVDMQN-UHFFFAOYSA-N 290.366 3.386 30 1 CGEF N#Cc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1 68267300 ABQVAYHSMQNMOL-UHFFFAOYSA-N 263.252 3.037 30 1 CGEF CC(NCCc1ccccc1)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356714574 CAFWFNTYOUUMCP-WMLDXEAASA-N 269.388 3.338 30 1 CGEF [O-][N+](O)=C(/C=N/C1CCCCC1)/C=N/C1CCCCC1 217878208 DVVPJZVCQXTCCB-MAEUFBSDSA-N 279.384 3.134 30 1 CGEF C=C(C(=O)OCCC)[C@H](O)c1ccc2ccccc2c1 72180973 BSYGCEHYBHHUSC-INIZCTEOSA-N 270.328 3.383 30 1 CGEF C[C@H]1C/C(=N/O)c2ccc(-c3ccc(C#N)n3C)cc21 45253743 KILRDCUJPOLGKG-FQWVMZTNSA-N 265.316 3.249 30 1 CGEF C=CC[C@@H](C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442622 MBWRAWZFBYIPOR-OMXAPOSASA-N 272.344 3.414 30 1 CGEF Cc1nn(CC(=O)c2coc3cc(C#N)ccc23)cc1Cl 587277684 CHGLRIICZDDJFR-UHFFFAOYSA-N 299.717 3.346 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(N)ccnc1Cl 587903451 RPSKYAKJTJBCQQ-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF Cc1cc(Cl)ccc1C#Cc1nc2ccnc(O)c2[nH]1 587066493 CICUPVQITLYMIB-UHFFFAOYSA-N 283.718 3.025 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nccc(C)c1N 587913021 FKNJXUSFOOSUHN-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF CC1=C(/C=C/C(C)=C/CC[C@@H](C)O)[C@](C)(CO)CCC1=O 14823750 NZAAUHVZNQSNCV-DFINPRACSA-N 292.419 3.328 30 1 CGEF COCC#C[C@]1(C2CC2)OC(=O)Nc2ccc(Cl)cc21 6482878 MSFCQLQAPPROAG-OAHLLOKOSA-N 291.734 3.157 30 1 CGEF CC1(C)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3[C@@H](O)C[C@@H]12 2356489142 LSFSVKWQTQTFDP-WBTNSWJXSA-N 262.393 3.489 30 1 CGEF C[C@H]1C[C@H]2C(=O)C(O)=C3C=C(Cl)CN4CCC[C@@H]2[C@@]34C1 2356655464 GNHFOJPTLHAKDZ-QMABLASFSA-N 293.794 3.014 30 1 CGEF C=C1CCCC(C)(C)[C@H]1C[C@@H](O)C(C)=CC(=O)O 2356848067 PCFIOAAUTRUKGX-QWHCGFSZSA-N 252.354 3.151 30 1 CGEF CCOC(=O)c1csc(N/N=C2/CCCC[C@@H]2C)n1 43060184 IYSSGUCBKYFXLW-KOUBLQELSA-N 281.381 3.298 30 1 CGEF C=CCOc1cc(F)c(Cl)cc1[C@@H]1C[C@@H]1CN 653707673 CMOZDUCOPMSEEJ-RKDXNWHRSA-N 255.720 3.106 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(C)n1 587910547 HIBSQJFGIDRLNM-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF COc1ccc2c(c1)C(=O)C(=Cc1cccnc1)CC2 1857576449 UKKLEEPFIRRBMP-UHFFFAOYSA-N 265.312 3.303 30 1 CGEF Cc1cc2c(C#Cc3ccsc3)nc(C)cn2c1 29125489 CCICQLAZECVRDS-UHFFFAOYSA-N 252.342 3.412 30 1 CGEF CC1(C)CC(=O)C(/C=N/c2ccc3[nH]ncc3c2)=C(O)C1 101966682 PINPWOPXWIGRAJ-RQZCQDPDSA-N 283.331 3.466 30 1 CGEF COC1=CC(O)=C(C(=O)C=Cc2ccccc2)C(=O)C1(C)C 2356637327 PMTIQDYMOFNSLZ-UHFFFAOYSA-N 298.338 3.220 30 1 CGEF CC(=O)[C@@H]1O[C@H]1[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 238766668 NPZLRLSICAXOCO-ZJMHZOEWSA-N 294.435 3.336 30 1 CGEF C=C(C)COc1ccc(Cl)cc1[C@@H]1C[C@H]1CN 299853794 QCDNVVKUZMADPW-CMPLNLGQSA-N 251.757 3.357 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2n1CCCC2 587912496 QCUOVIXIIRSCTI-UHFFFAOYSA-N 286.762 3.281 30 1 CGEF COc1ccc(Cl)cc1C#CCc1cc(C)on1 587899490 FJALYEZEAHENBF-UHFFFAOYSA-N 261.708 3.239 30 1 CGEF COc1cncc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c12 587188709 UZFJUSUXMPLRHU-JTQLQIEISA-N 278.315 3.261 30 1 CGEF COc1ccc([C@@H]2CC[C@](Cl)(OC)C[C@@H]2C=O)cc1 5824251 KPMOARVPBQKECG-SNPRPXQTSA-N 282.767 3.359 30 1 CGEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2c(F)cccc12 202401626 QUONDKVKHCWSLY-UHFFFAOYSA-N 296.257 3.045 30 1 CGEF CC1=C2C[C@@H](C(C)(C)CO)CC[C@@]2(C)CCC1=O 2356416007 FBUATBCHRJONKT-LRDDRELGSA-N 250.382 3.491 30 1 CGEF COc1cc(O)c(C=CC(=O)c2ccccc2)c(O)c1 2356427853 OZYYOEPXLCPMGL-UHFFFAOYSA-N 270.284 3.003 30 1 CGEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](OC(C)=O)CC[C@H](C)[C@@]2(O)C1 2356723220 BNKMNZWUEUBFGD-HCVDEJBSSA-N 280.408 3.462 30 1 CGEF CC(=O)N[C@H](CC(=O)c1ccccc1)c1ccc(C#N)cc1 38295648 DSZCRMXOQUPZRB-QGZVFWFLSA-N 292.338 3.008 30 1 CGEF O=C(/C=C/c1ccc(OCCCc2ccccc2)cc1)NO 95808162 YVODHWJFOQAXMK-JLHYYAGUSA-N 297.354 3.217 30 1 CGEF C=C1C(=O)OC[C@H]1CCOC(=O)Nc1ccc(Cl)cc1 299869221 UGSDLHYHUWACQB-SNVBAGLBSA-N 295.722 3.008 30 1 CGEF C#Cc1cccc(N=NNc2ccc(C(=N)N)cc2)c1 653827679 KFBYSUXXDDXIMY-UHFFFAOYSA-N 263.304 3.063 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(N)c1O 587900746 UPLMHXGLAUWEMK-UHFFFAOYSA-N 287.746 3.345 30 1 CGEF CC1=C(Cc2cccnc2)C(=O)c2ccccc2C1=O 13860957 WLIXDRCIBTVQMR-UHFFFAOYSA-N 263.296 3.020 30 1 CGEF CC(=NCc1ccccn1)c1cc2ccccc2oc1=O 2356491573 LPQHLYGMZPNGKT-UHFFFAOYSA-N 278.311 3.197 30 1 CGEF COc1cc2c3c(c1)C(=O)C1=C(CCCC1)C3=NCC2 73164136 MUHDXUJYSHTVMF-UHFFFAOYSA-N 267.328 3.107 30 1 CGEF CCCCCCCCCCc1cn([C@@H]2CCOC2=O)nn1 84727785 SQDRIXYVPGCFHY-OAHLLOKOSA-N 293.411 3.449 30 1 CGEF O=C(/C=C/c1c[nH]c2ccc(O)cc12)c1ccncc1 84671523 ZWPOJJGZLZXQOS-DAFODLJHSA-N 264.284 3.165 30 1 CGEF C=C1[C@@H]2CCN(C)[C@@H]([C@H]2CC)[C@H]2c3ccccc3N[C@@H]12 238738358 FCWXLJIBTVFAQF-IGISWZIWSA-N 268.404 3.481 30 1 CGEF Cc1ccc(CCc2nc3cccc(C#N)c3[nH]2)cc1N 587251062 XOFWBXXZBFVYFU-UHFFFAOYSA-N 276.343 3.110 30 1 CGEF C=CCC(=O)N1CCC[C@H](C(=O)c2ccc(Cl)cc2)C1 11933883 SOKCCMNJLOWJSX-ZDUSSCGKSA-N 291.778 3.337 30 3 CGEF N#Cc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12 28955767 RDBJNHHSUYNJDR-UHFFFAOYSA-N 254.676 3.206 30 1 CGEF COC1=C(c2ccccc2)C(=O)C[C@H](c2ccccc2)[C@@H]1O 2356380355 BTBSHUXAPRZUAZ-QAPCUYQASA-N 294.350 3.162 30 1 CGEF C=C(COC(C)=O)c1ccc(C)cc1OC(=O)C(C)=CC 2356418179 YQTJNXJVGGXRFW-UHFFFAOYSA-N 288.343 3.443 30 1 CGEF COc1cc(O)c(C)c(O)c1C(=O)C=Cc1ccccc1 2356434269 JUZVHLGKYJTCKP-UHFFFAOYSA-N 284.311 3.311 30 1 CGEF C=C1C(=O)O[C@@H]2CC=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H]12 2356760965 WBXCBWCVTWFGDG-ARFHVFGLSA-N 290.359 3.092 30 1 CGEF CCc1cccc(CC)c1NC(=O)/N=C1\CCCN1C 137136900 MCKILCYWBREFSV-SAPNQHFASA-N 273.380 3.467 30 1 CGEF C=CCN(CC=C)c1[nH]c2ccccc2c1C(=O)OC 40412725 VOAOXYYRHVDNNJ-UHFFFAOYSA-N 270.332 3.133 30 1 CGEF in-vivo CC[C@@H]1OCCC[C@@H]1c1nc2ccc(C#N)cc2[nH]1 586911174 KTBARPCODIFVNB-FZMZJTMJSA-N 255.321 3.107 30 1 CGEF COc1cc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2cn1 587067396 YLRCGQXXOHWGDR-UHFFFAOYSA-N 297.745 3.328 30 1 CGEF CCO/C=N\c1cc(C)c(C#N)c2nc3ccccc3n12 104702275 ZNUISQCKJBTMGA-ZDLGFXPLSA-N 278.315 3.364 30 1 CGEF CCCCCCCCNC(=O)OCCCc1c[nH]cn1 36289075 QPDNLSQYYWFXMU-UHFFFAOYSA-N 281.400 3.429 30 1 CGEF CCC[C@@]1(C(=O)O)CCc2c1[nH]c1c(F)ccc(C#N)c21 36350385 CYFCIXPSJVHSMX-MRXNPFEDSA-N 286.306 3.247 30 1 CGEF N#CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1 96178001 GJEIGGNJDANTGV-UHFFFAOYSA-N 288.310 3.149 30 1 CGEF C#Cc1cccc(-c2nc3cc(Br)cnc3[nH]2)c1 586880091 MKNAAALNTHLFAC-UHFFFAOYSA-N 298.143 3.369 30 1 CGEF O=C(C#Cc1ccccc1)C1=Cc2ccccc2OC1 1576360 ZYFJCSFYKVNKSF-UHFFFAOYSA-N 260.292 3.083 30 1 CGEF CCCCOc1ccc([C@@H](C(=O)N(C)O)C(C)C)cc1 28022606 IVJIEZOAIZCFBG-HNNXBMFYSA-N 279.380 3.453 30 1 CGEF C=CCOc1ccc(F)c(Cl)c1[C@@H]1C[C@H]1CN 653700488 KIJHMGMGAZFWTB-DTWKUNHWSA-N 255.720 3.106 30 1 CGEF C[C@@H](C#N)c1cccc(-c2nc3cnc(Cl)[nH]c-3n2)c1 587187182 DJVOEKGJZDHSRD-QMMMGPOBSA-N 283.722 3.252 30 1 CGEF C#CC1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587410209 YWTWCZFTKKYRJF-UHFFFAOYSA-N 269.344 3.105 30 1 CGEF N#Cc1ccc(-c2nc3cc4cn[nH]c4cc3[nH]2)cc1F 587143227 MSKLQROXFDDICY-UHFFFAOYSA-N 277.262 3.117 30 1 CGEF N#Cc1ccc(OCc2nc3cc(F)c(F)cc3[nH]2)cc1 587191118 PBKICXJNCBENOY-UHFFFAOYSA-N 285.253 3.292 30 1 CGEF Cc1ccccc1N/N=C/c1c(C)nc2ccccn12 5072616 KPHQYXLCQFKEPP-GZTJUZNOSA-N 264.332 3.397 30 3 CGEF CC(=O)N[C@@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21 205705613 VTXPPXZJCHEWPW-GOSISDBHSA-N 291.354 3.134 30 1 CGEF N#Cc1c(N2CCCC2)nsc1Nc1ccccc1 1645565 KQGQUIQVSLRGLL-UHFFFAOYSA-N 270.361 3.359 30 1 CGEF C=C1CC/C=C(\C)C(=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1CC2(C)C 100071488 SXWKLEULMBLXJM-PCRFWOPQSA-N 276.376 3.446 30 1 CGEF biogenic,in-vivo Cc1cc2c(C#Cc3ccc(C#N)cc3)nc(C)cn2c1 29125576 CYCNWRDJEDKKSO-UHFFFAOYSA-N 271.323 3.223 30 1 CGEF CC(NC(=O)CCc1ccccc1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356531268 UWKYXMTWURYDJA-KSSFIOAISA-N 297.398 3.254 30 1 CGEF COc1ccc2c(c1)C(=O)/C(=C/c1ccc(N(C)C)cc1)O2 39959516 DKLGGUAHCCVYNV-YVLHZVERSA-N 295.338 3.377 30 1 CGEF O=C1C=CC2(C=C1)OC[C@@H](c1cccc(-c3ccco3)c1)O2 96916842 PGBQRRZRQPTILG-KRWDZBQOSA-N 294.306 3.426 30 1 CGEF C=C1C=Cc2cc3cc(C)c(O)c(OC)c3cc2[C@@H]1O 238732857 MTBFWYXTNXMRNE-OAHLLOKOSA-N 268.312 3.479 30 1 CGEF C=C1CC[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12 238745304 LXZVWWAMUYQSIZ-LLLJDESDSA-N 278.392 3.382 30 1 CGEF N#Cc1cccc2nc(-c3ccc(Cl)nc3F)[nH]c12 587177248 FFEUSAMTUOWZCD-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N)s1 587920561 HXGXCOARPGCONU-UHFFFAOYSA-N 263.749 3.392 30 1 CGEF N#Cc1ccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2c1 586908165 QLRRZDGMIGWQIQ-NSHDSACASA-N 291.310 3.015 30 1 CGEF N#Cc1cc(Cl)c2[nH]c(-c3cnc(C#N)s3)nc2c1 587021894 SYFDVSHPQYMJGB-UHFFFAOYSA-N 285.719 3.083 30 1 CGEF CCCCCCC=C1C(=O)CC[C@H]1CC(=O)OC 1857770376 KPXUUFSXZKJQPC-LBPRGKRZSA-N 252.354 3.425 30 1 CGEF CC1=C(O)[C@](C)(Cc2ccc(F)cc2F)SC1=O 13553938 RJNHVCDKROMLMD-ZDUSSCGKSA-N 270.300 3.371 30 1 CGEF O=C(O)C[C@@H]1CC=CC(=O)C1=C(O)C=Cc1ccccc1 2356399621 BNFPPODWHGSRBJ-ZDUSSCGKSA-N 284.311 3.132 30 1 CGEF C#CCCCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C 100871103 QLVSIRINICYAHG-ZOCIIQOWSA-N 283.415 3.330 30 1 CGEF CCCCCCCC=C[C@@H](O)C#CC#C[C@H](O)CC 2356583650 CGMZKZLQZWZKJO-IAGOWNOFSA-N 262.393 3.042 30 1 CGEF COc1ccccc1C(=O)C/C=N/OCc1ccccc1 141131279 UGLOIRPMHCFOOE-LDADJPATSA-N 283.327 3.471 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OC[C@H]2N 587908337 ZIZAVKMHAAOHDI-OAHLLOKOSA-N 299.757 3.141 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC[C@@H]3O[C@]3(C)[C@@H]2C1 2356475326 YAZOQWOBQZOSEM-GGUBGCTKSA-N 250.338 3.001 30 1 CGEF CCOc1ccc(N/N=C2\C=CC(=O)c3ncccc32)cc1 100525591 YESZDAZRHAYIKX-HMMYKYKNSA-N 293.326 3.049 30 3 CGEF CN1[C@H]2CC[C@H]1CC1(CC(=O)C(c3ccccc3)=CO1)C2 101242450 GWHALZYEFIUBRF-GJZGRUSLSA-N 283.371 3.012 30 1 CGEF COc1ccc(Nc2nnc(-c3ccc(C#N)cc3)o2)cc1 66260262 BKDJKLGTINZZJA-UHFFFAOYSA-N 292.298 3.360 30 1 CGEF CC(=O)O[C@H](O)CCCCCCCCC/C=C\[C@@H]1CO1 139250918 VWHHDOFVXDNXAT-DYEWKWCHSA-N 284.396 3.334 30 1 CGEF N#Cc1ccc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2c1 587137304 YLGTUBVGWJNECX-UHFFFAOYSA-N 288.232 3.101 30 1 CGEF C=CC[C@]1(C)C(=O)CC[C@@]12NCCc1ccc(F)c(C)c12 962148240 RXZTXYJWVWSQGR-MSOLQXFVSA-N 287.378 3.420 30 1 CGEF COCCC/N=C\C1=C(O)C[C@H](c2ccccc2)CC1=O 1779851100 CXSDZPHFBYOJGH-HIXWQLQUSA-N 287.359 3.053 30 1 CGEF C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)CC[C@@H]12 204995655 XENYZNVJFQEFDC-LFLWPQTJSA-N 290.359 3.092 30 1 CGEF CCCCOc1ccc(NC(=O)c2cccnc2)cc1C#N 1857745563 CTIRIDKJAPWRJI-UHFFFAOYSA-N 295.342 3.384 30 1 CGEF CCCCCCCCCC(O)=C1C(=O)N[C@H](C)C1=O 2356339391 KHTHQNHXMCUIBE-LLVKDONJSA-N 267.369 3.027 30 1 CGEF CN(C)C1CSC(C#N)(c2ccccc2Cl)SC1 103191830 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CCYRLEPYXAAIJA-INIZCTEOSA-N 262.349 3.344 30 1 CGEF CCCCOc1ccc(CNC(=O)ON=C(C)C)cc1 45364917 VRTSWQPAWLHCJK-UHFFFAOYSA-N 278.352 3.488 30 1 CGEF in-vivo C#CC1(NCc2coc(-c3ccco3)n2)CCCCC1 72174745 BEOWEBDCJNPNQQ-UHFFFAOYSA-N 270.332 3.360 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)nc1N 587903786 YXWWYJJFFSFTOS-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF C#CCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587279006 CUUAGISVWORFPX-UHFFFAOYSA-N 257.245 3.327 30 1 CGEF C#CCC1(c2nc3c(C)nccc3[nH]2)CCCCC1 586880024 WUBCFXYLRLPXFJ-UHFFFAOYSA-N 253.349 3.492 30 1 CGEF CC(C)=CCc1c(O)ccc2c1C(=O)C(O)=C(C)C2=O 14590932 SMUCRELPMFKVRH-UHFFFAOYSA-N 272.300 3.112 30 1 CGEF CCc1ccc(O)c(C(=O)c2cccc(C#N)c2)c1 28761717 SGOYVFNWVGNOSM-UHFFFAOYSA-N 251.285 3.057 30 1 CGEF COC(=O)C1=CCC(C)(C)C=CC(=O)C(C)=CCC1 2356596723 OPNKSPPKQUMBSL-UHFFFAOYSA-N 262.349 3.368 30 1 CGEF C=C(C(=O)O)[C@@H]1CCC2=C[C@H](OC)C[C@H](C)[C@]2(C)C1 2356775368 KQKVTGHCQMILPT-SFXCNKRSSA-N 264.365 3.415 30 1 CGEF C[C@]1(CO)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3C=C[C@@H]12 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CCCCCCC[C@@H](O)C=CC#CC#C[C@@H](O)CC 2356610713 VPAZVTJVMAHSHH-DLBZAZTESA-N 262.393 3.042 30 1 CGEF C=C1[C@H]2C[C@H]3N(CC[C@]34c3ccccc3N[C@@H]14)C[C@@H]2CC 2356777068 MHEUHLQRJISMND-MCRSOVSTSA-N 280.415 3.409 30 1 CGEF N#Cc1cccc(-c2cn(-c3cccc(Cl)c3)nn2)c1 81395156 AMXLSOWCLVKIMX-UHFFFAOYSA-N 280.718 3.459 30 1 CGEF C/C=C/C#CC#C/C=C/C=C\CCCCOC(C)=O 238779135 BKABLXPQLXVJQL-SQWQVMDKSA-N 256.345 3.415 30 1 CGEF N#CCc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1 95597922 YACSHFLSGKPHKH-UHFFFAOYSA-N 289.334 3.170 30 1 CGEF N#Cc1ccc(-c2cc([C@@H]3C[C@H]4CC[C@H]3N4)cnc2F)cc1 261106319 HMZQULPVMKITSP-HLLBOEOZSA-N 293.345 3.367 30 1 CGEF in-vivo COc1ccc(Cl)cc1C#Cc1cccc(N)c1C#N 587900629 RUJRVVDIGBBYCW-UHFFFAOYSA-N 282.730 3.202 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nnc(C)c(C)c1C#N 587913394 SHVLLNJROCYWTM-UHFFFAOYSA-N 297.745 3.027 30 1 CGEF COc1cc(C)c(N)c(-c2nc3cccc(C#N)c3[nH]2)c1 587250007 QZGRMCKEJQDYRF-UHFFFAOYSA-N 278.315 3.001 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(C=O)cccc1C=O 587901658 MGIMFWYHLZTKAF-UHFFFAOYSA-N 298.725 3.373 30 1 CGEF COC(=O)Nc1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1 587243777 QIIJQTOHQJKYOG-UHFFFAOYSA-N 292.298 3.280 30 1 CGEF C[C@H](C#N)c1cccc(-c2nc3cc(F)cnc3[nH]2)c1 587188344 QIKOKUWTXWLFTP-SECBINFHSA-N 266.279 3.391 30 1 CGEF Cc1cc(O)ccc1[C@@H](C#N)Cc1ccc(O)cc1 13470331 DLFGHUQKLJBNNO-CYBMUJFWSA-N 253.301 3.256 30 1 CGEF C=C(CCC=C(C)C(=O)O)[C@@]1(O)CC=C(C)CC1 2356349076 RMCNAGFAGLJBPK-OAHLLOKOSA-N 250.338 3.215 30 1 CGEF CC1(C)C=CCC(C(=O)O)=CCC[C@]2(C)O[C@H]2C1 2356608561 BPOCNJAJEFEHFQ-WFASDCNBSA-N 250.338 3.311 30 1 CGEF C=CC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24O3 27428790 BXVRBVRWCCGRRI-IBPNRKMYSA-N 292.375 3.020 30 1 CGEF O=C1C[C@H](c2ccccc2)[C@@H](O)C(O)=C1c1ccccc1 2356723144 ZKEIFLJWMTYTKY-RHSMWYFYSA-N 280.323 3.073 30 1 CGEF C=CCN1C(=O)[C@]2(OCCC=C[C@H]2C)c2cc(OC)ccc21 36381900 KTGUQROVHQZGPE-FZKQIMNGSA-N 299.370 3.036 30 3 CGEF O=C(O)CCc1ccc(C#Cc2cccs2)cc1 72116166 CMDDCWRAYXGZLH-UHFFFAOYSA-N 256.326 3.165 30 1 CGEF COc1ccc(-c2ccc(O)c(/C(C)=N/O)c2)cc1 299868873 SNZLNCHQFMAKCX-MHWRWJLKSA-N 257.289 3.266 30 1 CGEF COc1ccc(Cl)cc1C#Cc1[nH]c(C)nc1C 587910759 QYGQLKMALXEDDO-UHFFFAOYSA-N 260.724 3.088 30 1 CGEF C[C@H](C#N)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587507071 RGVULOLHOZWERL-DIFFPNOSSA-N 269.344 3.449 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(C#N)c1C#N 587900667 SNNYIBPUMRUPCQ-UHFFFAOYSA-N 292.725 3.492 30 1 CGEF N#Cc1ccnc(-n2nc3cc2Oc2ccc(F)cc2-3)c1 587875104 NGLFOXCRSFTFQG-UHFFFAOYSA-N 278.246 3.051 30 1 CGEF CC1=C(O)[C@@](C)(CC#Cc2ccc(C#N)cc2)SC1=O 13588810 CTZOOJPWEGNMJS-MRXNPFEDSA-N 283.352 3.164 30 1 CGEF CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)CC(=O)O 2356377943 QLIJDZRMCHOSHG-MFKMUULPSA-N 252.354 3.439 30 1 CGEF C=CCOc1ccc(Cl)cc1-c1nc2c[nH]n(C)c-2n1 103584299 LFFCNTMDALUCPW-UHFFFAOYSA-N 288.738 3.133 30 1 CGEF CC1(C)C/C(=N\Nc2ccccc2[N+](=O)[O-])C(C)(C)O1 27554690 WVNKVEYKIQFXAH-FOWTUZBSSA-N 277.324 3.340 30 1 CGEF CCCC#CC#C[C@H](O)[C@@H]1O[C@@H]1CCCCCCC 2356529530 JPZZJVIGQOKIEP-BBWFWOEESA-N 262.393 3.282 30 1 CGEF N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](N4CCOCC4)C3)c2c1 38684190 HBLFIZWSFUABEH-HUUCEWRRSA-N 295.386 3.008 30 1 CGEF COc1ccc(-n2cc(-c3ccc(C#N)cc3)c(N)n2)cc1 45358264 RVPDZRDQXBPPGA-UHFFFAOYSA-N 290.326 3.002 30 1 CGEF CCc1cn(CC(=O)O)c(CC)c1Oc1ccc(C#N)cc1 49055210 KPBZWWOYRGVKMR-UHFFFAOYSA-N 298.342 3.361 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccnc1C(C)=O 587903661 WNYDSLBJRZUWMK-UHFFFAOYSA-N 285.730 3.346 30 1 CGEF Cn1nc(C(=O)c2coc3cc(C#N)ccc23)cc1C1CC1 587277616 APUFJSCRHFLVIW-UHFFFAOYSA-N 291.310 3.146 30 1 CGEF COc1ccc(Cl)cc1C#CC1=CC(=O)CCC1 587912137 HBQKNORDFUCYST-UHFFFAOYSA-N 260.720 3.380 30 1 CGEF C[C@@]1(c2ccccc2)OC(/C=C/c2cccnc2)=CC1=O 13858 PEZKLHBEHSJXFZ-BBVFFXRHSA-N 277.323 3.493 30 1 CGEF O=C(/C=C/c1ccccc1O)c1cc(F)ccc1O 1857770011 BNPQTSKBDWWVKF-FNORWQNLSA-N 258.248 3.133 30 1 CGEF COC1=C(c2ccccc2)C(=O)C(=O)C(c2ccccc2)=C1 14448986 XMLCMVMUHPGOOQ-UHFFFAOYSA-N 290.318 3.280 30 1 CGEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@@H](C=O)C2=O 169718903 RLKNCDNFEYCRIG-FFKUFXGXSA-N 298.382 3.242 30 1 CGEF CN1CCC[C@H]1CCO/N=C1\c2ccccc2-n2cccc21 27521162 XGEHMWGDEOZVML-HLAUDOPJSA-N 295.386 3.044 30 1 CGEF C=C(C)C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874681 FRCRLUSEQFWETH-UHFFFAOYSA-N 282.170 3.232 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C#N)c(OC)c1 587909134 KCVBXAFZWAFWRQ-UHFFFAOYSA-N 298.729 3.024 30 1 CGEF Cc1ccc(/C=N\n2c(S)nnc2-c2ccco2)s1 1301046 CFPHADXBYSDMLD-QPEQYQDCSA-N 290.373 3.079 30 1 CGEF N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccsc1-3 13532151 OJYCCGFKNFUHFD-UHFFFAOYSA-N 279.324 3.263 30 1 CGEF N#C[C@@H]1CCC/C1=C(/F)CNCCc1ccccc1 13611644 GCOPYUCWANNAMT-DQHOPXMZSA-N 258.340 3.366 30 1 CGEF C=CC[C@]1(O)C=CC[C@@H]2[C@@H]3[C@H]4[C@@H](OC(C)(C)C)[C@H]2[C@H]1[C@H]34 169299244 VYCVHKJEURGJOS-ORXBUVRYSA-N 274.404 3.175 30 1 CGEF N#Cc1ccc([C@@H](C#N)c2ccc(Cl)cc2)nc1 95872998 NDAIPQGVDULJAF-ZDUSSCGKSA-N 253.692 3.262 30 1 CGEF O=C1/C(=C/c2ccc(-c3ccccc3)cc2)CCN1O 473124153 NHAZKNCESFYMDX-FOWTUZBSSA-N 265.312 3.359 30 1 CGEF COc1cc(N)cc(C#Cc2cc(Cl)ccc2OC)c1 587904638 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CGEF C=C(C)[C@@H]1CC=C(C)[C@H](F)CCC2=C[C@@H]1OC2=O 1857565984 ZFRFOFSESJLILJ-MJBXVCDLSA-N 250.313 3.499 30 1 CGEF C=C(C(=O)O)[C@H]1C[C@H]2C(C)=CCC[C@]2(C)C[C@H]1OC(C)=O 14451716 WQXYCDOFNBKIMZ-JYYAWHABSA-N 292.375 3.332 30 1 CGEF Cc1ccc(/C=C2\CCC[C@@H](CN3CCOCC3)C2=O)cc1 36469903 BNYFVHRIRVJHGM-KJCUYJGMSA-N 299.414 3.080 30 1 CGEF C=C(COC(C)=O)[C@@H]1CCC(=C)[C@@H]2CCC(=C)[C@@H]2[C@H]1O 238760598 ILBAHYUERMUZFJ-QAETUUGQSA-N 276.376 3.015 30 1 CGEF COc1cccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c1 587637770 IHXKWUITKFJWRF-UHFFFAOYSA-N 292.294 3.413 30 1 CGEF C=C(CN(C)C)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587190797 OFYCIHGDFQNKNM-UHFFFAOYSA-N 271.698 3.069 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2cc[nH]c2n1 587912969 DGUCSSKTCXXNTI-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(N)c1 587903715 NTKWUEWGGXOMRI-UHFFFAOYSA-N 282.730 3.202 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(F)n1 587917750 PYPWKDCKOXVQMD-UHFFFAOYSA-N 261.683 3.283 30 1 CGEF Cc1nc2c(C#N)c(C)nn2c(C)c1Cc1cccc(F)c1 260511 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587022762 XFXSRFNFPWFIDV-UHFFFAOYSA-N 258.281 3.006 30 1 CGEF CC[C@H](C)[C@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428455 OSJQTSDVHQYOIJ-GDKCJGSASA-N 285.343 3.141 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2cc(F)c(C(=O)O)cc2[nH]1 587158619 QGUNIUDTVVNPDE-UHFFFAOYSA-N 299.236 3.078 30 1 CGEF Clc1ccnc2[nH]c(C#Cc3ccccc3)nc12 587953243 GJTUTHWGTZSXJV-UHFFFAOYSA-N 253.692 3.011 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C#N)n(C)c1C 587903191 XSGKWPQXYAQGOJ-UHFFFAOYSA-N 284.746 3.267 30 1 CGEF CC(=O)OC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13CC(=O)C(C)=C3C2 2356416851 HOZGRWKWFBNNJN-SHFUSIIBSA-N 276.376 3.281 30 1 CGEF Cc1ccc(-c2nc(/C=[N+](\[O-])C(C)(C)C)c[nH]2)cc1 26272408 WRZIXFKXRTUGHP-ZDLGFXPLSA-N 257.337 3.113 30 1 CGEF CC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@]23C=CC(=O)[C@@]13C 238776680 LKQSYAJIJPIKFF-YQCDPAPPSA-N 276.376 3.136 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(O)cc1C=O 587900583 OUWLLEHEMFSQEJ-UHFFFAOYSA-N 286.714 3.267 30 1 CGEF C=CCOC(=O)C(=O)/C=C/c1csc2ccccc12 13634538 OEEJZUYVHDKJBI-BQYQJAHWSA-N 272.325 3.213 30 3 CGEF Cc1ccc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1 13834216 OHSMKVDMAWXYSR-ZZXKWVIFSA-N 270.284 3.008 30 1 CGEF C=CCc1c(C)nc2cc(-c3ccc(C)cc3)[nH]n2c1=O 103899044 JKACPBYMTFVPGL-UHFFFAOYSA-N 279.343 3.035 30 3 CGEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)C[C@@H](OC(C)=O)C[C@@H]2C 2356328502 WPCVCYGPRDXBPB-SIUGBPQLSA-N 276.376 3.446 30 1 CGEF COCC/N=C(\C=C1\C=Cc2ccccc2N1C)SC 377605805 QSUIHOOEGFXGSH-BJJUBUTDSA-N 288.416 3.441 30 1 CGEF C=C(C)OC(=O)N1c2cc(F)ccc2NC(=O)[C@@H]1CC 13474545 DLUOGGMZMCGJLM-NSHDSACASA-N 278.283 3.033 30 1 CGEF CN(C)c1ccc(/N=C/CC(=O)c2ccco2)cc1 169688339 IDQDVMCOBMDZRF-MHWRWJLKSA-N 256.305 3.321 30 1 CGEF CC1(C)CC(=O)C(/C=N/CCc2ccc(O)cc2)=C(O)C1 101631942 GVCRHPRABBIUMD-WOJGMQOQSA-N 287.359 3.207 30 1 CGEF COc1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1 53276548 GKYMQETXGKYNAG-NVNXTCNLSA-N 268.268 3.017 30 1 CGEF CC(=NNC(=S)Nc1cccc(C)c1)c1ccccn1 261073516 ANJKHGQGRYJRCY-UHFFFAOYSA-N 284.388 3.101 30 3 CGEF CCOCc1ccc(-c2nc3c(C#N)cccc3[nH]2)o1 586903416 PSVHENHIXRSHDM-UHFFFAOYSA-N 267.288 3.231 30 1 CGEF C#Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587205917 HRWHODBSQRGEJC-UHFFFAOYSA-N 255.276 3.428 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(NN)cc1C 587900699 PTJRPLYLNSCUJP-UHFFFAOYSA-N 286.762 3.342 30 1 CGEF C#CCN1CCC(/C=C\c2cc(F)c(F)cc2F)CC1 1857600236 JPEBLVLDROZSLU-ARJAWSKDSA-N 279.305 3.462 30 1 CGEF C=C(C)c1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1 13759284 FIISMIHWBCMEDD-HZMVEIRTSA-N 285.387 3.117 30 1 CGEF CC1(C)[C@H]2CC[C@@H]3CC=C[C@@H]4[C@@H](C=O)C(C(=O)O)=C(C2)[C@@]341 2356379862 JUYYVZKWPITGRQ-BDASQDPRSA-N 286.371 3.215 30 1 CGEF CC1=C2OC=C(C(F)(F)F)c3ccc(C)c(c32)C(=O)C1=O 28362200 PLTVXPUKFFFNRQ-UHFFFAOYSA-N 294.228 3.425 30 1 CGEF COc1ccc2c(N/N=C\c3cccc(C)n3)ccnc2c1 64608275 URCAVSDHCHGNFD-ODLFYWEKSA-N 292.342 3.393 30 1 CGEF Cc1cc(Cl)ccc1C#Cc1nc2cnccc2[nH]1 587067141 PGSNQCJCDSKFFG-UHFFFAOYSA-N 267.719 3.320 30 1 CGEF Cc1ccc2nc(-c3cnc(C#N)s3)[nH]c2c1C 587022808 ZCBYEUHGGIWXAN-UHFFFAOYSA-N 254.318 3.175 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(N)cccc1F 587914707 BYJXUMHBQPWRRU-UHFFFAOYSA-N 275.710 3.470 30 1 CGEF C[C@@H](C#N)c1cccc(-c2nc3c(Cl)ncnc3[nH]2)c1 587188500 RSCMWLVQYGHWIY-QMMMGPOBSA-N 283.722 3.300 30 1 CGEF N#Cc1cnn2c1N=C1CCCC(O)=C1[C@@H]2c1ccccc1 103682108 ITTJQZRLNJAIQM-INIZCTEOSA-N 290.326 3.426 30 1 CGEF CC1=CC(=O)OC[C@]2(C)O[C@@H]2CCC(C)=CCC1 2356605151 VGUQENRWYHPLGV-HIFRSBDPSA-N 250.338 3.154 30 1 CGEF C=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CCCO 40981193 CNCYSQJESGRMOK-KFWWJZLASA-N 292.400 3.038 30 1 CGEF C=C1C(=O)O[C@H](C)C[C@@H]1c1ccc(Br)cc1 45259407 KVSWBODEEGGTOJ-PELKAZGASA-N 281.149 3.424 30 1 CGEF CC(C)[C@H](N)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587258627 HMODWFPIZSRGSP-NSHDSACASA-N 282.269 3.109 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(CO)c(F)c1 587916776 TZQNUMPCFXLSFO-UHFFFAOYSA-N 290.721 3.380 30 1 CGEF C#C[C@@]1(Cc2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587403136 KBDZZYRALGDIIR-LJQANCHMSA-N 291.350 3.157 30 1 CGEF CO/N=C1\CCCCCCCCCCC(=O)NCC1 103167657 MYFMEYROOPWPNE-SAPNQHFASA-N 268.401 3.410 30 1 CGEF N#Cc1ccc(OCC2CCN(CCC[18F])CC2)cc1 100659001 KSMXCGCEJWKWOX-SJPDSGJFSA-N 275.358 3.009 30 1 CGEF C=C1CCC=C(COC(C)=O)C(=O)C[C@H]2[C@@H]1CC2(C)C 2356469959 JDVSJWBIOCGFMX-CABCVRRESA-N 276.376 3.447 30 1 CGEF N#Cc1ccc(-c2cncc3sc(C(N)=O)cc23)cc1F 621430776 BDSBSBWIGKCSRG-UHFFFAOYSA-N 297.314 3.073 30 1 CGEF C#Cc1cccc(-c2nc3c(Br)ccnc3[nH]2)c1 586879536 KAXIXBFBUBSZJK-UHFFFAOYSA-N 298.143 3.369 30 1 CGEF COc1cccc2[nH]c(-c3ccc(F)cc3C#N)nc12 587159351 ZPMDQXXYVBLHPA-UHFFFAOYSA-N 267.263 3.249 30 1 CGEF C[C@@H](C#N)c1cccc(-c2nc3ccc(CO)cc3[nH]2)c1 587187361 GBZMYDZDWPNQBY-NSHDSACASA-N 277.327 3.349 30 1 CGEF CCCCCCC/C=C\C(=O)SCCNC(C)=O 15682444 HYDKTIAWESXLEF-KTKRTIGZSA-N 271.426 3.299 30 1 CGEF in-vivo O=C(/C=C/c1ccco1)CC(=O)/C=C/c1ccco1 1642036 VVSPMCDLBJTCII-KQQUZDAGSA-N 256.257 3.128 30 1 CGEF NCCN=C1c2ccccc2[C@H]2C[C@H]2c2ccccc21 27077871 KFZMCFBQWPYOGK-CALCHBBNSA-N 262.356 3.067 30 1 CGEF Cc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)o2)cc1 40833608 MVZUYPMOSUQGTG-GFULKKFKSA-N 297.310 3.003 30 1 CGEF Cc1cccn2c(/C=N/O)c(-c3ccc(F)cc3)nc12 96922581 ZJWLSHGNHNRWCI-RQZCQDPDSA-N 269.279 3.257 30 1 CGEF Cc1c(/C=C/C(=O)c2coc3cc(C#N)ccc23)cnn1C 587278023 CCLIPYVSUJAEMN-GQCTYLIASA-N 291.310 3.243 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)O)c1 587904548 PPBJFJAEDXUFGI-UHFFFAOYSA-N 286.714 3.447 30 1 CGEF C=C[C@H](c1ccccc1)c1cc(OC)c(O)cc1O 13431270 XLZNSOSXCFYUDA-GFCCVEGCSA-N 256.301 3.424 30 1 CGEF C[C@]12CCCCCC3=CC(=O)C=C[C@@]31OC(=O)CC2 203765888 HIBFJIDFKYILPB-HZPDHXFCSA-N 260.333 3.098 30 3 CGEF CCCC[C@@H](CC)C/N=C(\NC#N)Nc1cccnc1 26577769 OERBLOPYVWZMRH-CYBMUJFWSA-N 273.384 3.137 30 1 CGEF O/N=C1/CCc2cc(-c3c[nH]nc3-c3ccncc3)ccc21 100411179 HNYYFWGWLSEHQF-PGMHBOJBSA-N 290.326 3.263 30 1 CGEF N#Cc1cc(C(=O)C2CC2)n2c(Br)cccc12 53297286 WFKFFIAKAAUXNG-UHFFFAOYSA-N 289.132 3.166 30 1 CGEF CCCCCCCC[C@@H](C[P@](=O)(O)[C@@H](C)N)C(=O)O 38154643 OWSWHFVHBUVQOR-RYUDHWBXSA-N 293.344 3.013 30 1 CGEF C=CCc1cc(CCNC(C)=O)c2cc(OC)ccc2c1 73197730 SIZJDOLKNDHNOO-UHFFFAOYSA-N 283.371 3.256 30 1 CGEF C=CCNC(=O)[C@H]1[C@H](CCCCCCCC)OC(=O)[C@H]1C 43989947 AZOYYNIXIGGRGM-SOUVJXGZSA-N 295.423 3.217 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc2cc[nH]c2[nH]c1=N 587903675 WUKQYZPLGGLSSB-UHFFFAOYSA-N 297.745 3.037 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2nc(C)cn2c1 587912565 KTCSDAAOAQWKPD-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(F)c(C#N)c1)O2 587380527 AMEAPGKDCRZABL-MRXNPFEDSA-N 296.301 3.295 30 1 CGEF C#Cc1cccc(-c2nc3c(Cl)ccnc3[nH]2)c1 586879023 CKRIJWAZKUZADX-UHFFFAOYSA-N 253.692 3.260 30 1 CGEF CCCC[C@H](O)/C=C/C(=O)CCc1ccc(O)c(OC)c1 14708442 SEWFXECKZBLANJ-HBWSCVEGSA-N 292.375 3.010 30 1 CGEF endogenous,in-man CC[C@H](C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O 1857569355 AJYLHIKNODSZHM-NSHDSACASA-N 292.342 3.075 30 1 CGEF C=C(F)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN 299851234 BVVKVXCICFZOGC-KOLCDFICSA-N 255.720 3.264 30 1 CGEF O=C(CCCc1csc(/C=C/c2ccccc2)n1)NO 653711415 HJPIJALRLZVGMS-MDZDMXLPSA-N 288.372 3.142 30 1 CGEF Clc1nccc2[nH]c(C=NOCc3ccccc3)nc12 587190601 PNHUCVTVSQFISE-UHFFFAOYSA-N 286.722 3.162 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C(C)(C)CCC#N)O2 587386989 NNWNFOLZJMRIKU-AWEZNQCLSA-N 272.348 3.241 30 1 CGEF CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1 3948260 CMJSIPQFDNXSOL-QWHCGFSZSA-N 253.349 3.237 30 1 CGEF C/C=C\C#CCC/C=C\C(=O)NCCc1ccccc1 225176123 ARURMHBBHGPVCD-VGISUJEZSA-N 267.372 3.261 30 1 CGEF Cc1[nH]nc(O)c1/C=N/Cc1cccc(C(F)(F)F)c1 95547885 KTIPSLZAUBKYDR-REZTVBANSA-N 283.253 3.062 30 1 CGEF C=C(C)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN 299853795 QCDNVVKUZMADPW-PWSUYJOCSA-N 251.757 3.357 30 1 CGEF C=C(CO)[C@@H]1CCC(C)=C([C@H](C)CCC(=O)O)C1 473109467 RYQNGHWRMOMJPK-DGCLKSJQSA-N 252.354 3.152 30 1 CGEF CNC(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901406 BAXWYMOMOZXFHG-UHFFFAOYSA-N 299.757 3.108 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])cn1 587913333 QCPITWVIBFTHPL-UHFFFAOYSA-N 288.690 3.052 30 1 CGEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(F)cnc2[nH]1 587192328 YULWWUSKOKVDLR-VIFPVBQESA-N 282.278 3.109 30 1 CGEF O=CCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528244 ZSLHLHKVBCVKEC-CYBMUJFWSA-N 272.344 3.268 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N)cc1O 587901341 ZPMLKBKFQVYLRX-UHFFFAOYSA-N 273.719 3.036 30 1 CGEF COc1cccc([C@@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)c1 169730702 JBMOEMNFEHRISQ-GDBMZVCRSA-N 294.310 3.042 30 1 CGEF CCCCc1cnc(C(=O)/C=C/c2ccc(O)cc2)cn1 6380016 XXQSLHUTLMBHMT-JXMROGBWSA-N 282.343 3.421 30 1 CGEF COc1cc2nc(CSc3ccccc3C#N)[nH]c2cn1 586964858 MRQLXLUSTOLGHK-UHFFFAOYSA-N 296.355 3.130 30 1 CGEF C=CCc1cccc2nc(COC(F)(F)F)[nH]c12 587122616 CMXWNAHNAGPFJJ-UHFFFAOYSA-N 256.227 3.328 30 1 CGEF N#Cc1ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2c1 586897977 CLDLGWFAGNNORP-UHFFFAOYSA-N 275.311 3.220 30 1 CGEF CCC(C)(C)C(=O)N(O)Cc1ccc(F)cc1F 1772648539 BZIPXNCUAXIXTR-UHFFFAOYSA-N 257.280 3.119 30 1 CGEF C=C1CC[C@@H](OC(C)=O)[C@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12 14452461 SXXVGOBLMIOENV-YSVLISHTSA-N 288.343 3.052 30 1 CGEF C=C[C@H](O)[C@H](O)C=CC=CC=C[C@H](C)[C@@H](C)C=CC 2356341371 MPGRCXRDQITIIJ-LUKYLMHMSA-N 262.393 3.411 30 1 CGEF C=CCc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)N3C)cc1 58501997 PUHQCRVIKOYYRI-BDXSIMOUSA-N 299.414 3.154 30 1 CGEF CCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO 85892733 BTUSGZZCQZACPT-DGLSUBJASA-N 271.445 3.144 30 1 CGEF C=C(C)[C@@H]1CC=C2[C@H](O)C[C@@H](OC(C)=O)[C@@H](C)[C@@]2(C)C1 238784315 SLKXYDPIYYJVRG-MNGYRCLDSA-N 278.392 3.238 30 1 CGEF C=C(C)c1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)N3C)cc1 253640411 MJWJZYIEKUODDB-OWSLCNJRSA-N 299.414 3.459 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(F)ccc1C#N)O2 587384501 FWDQVZMLJBTKEQ-INIZCTEOSA-N 296.301 3.295 30 1 CGEF C=CCc1cccc2nc(C[C@@H](C)CC(=O)OC)[nH]c12 587785368 NPZPWZIOVKHYST-LLVKDONJSA-N 272.348 3.033 30 1 CGEF CCn1ncc(C#Cc2cc(Cl)ccc2OC)c1C 587902705 MVARBUGIQHRFHM-UHFFFAOYSA-N 274.751 3.273 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncccc1OC 587912942 BTMAOZUONQAYLK-UHFFFAOYSA-N 273.719 3.152 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c[nH]c2cc[nH]c(=N)c12 587910964 BTQUMBDICSJVOO-UHFFFAOYSA-N 297.745 3.037 30 1 CGEF C=CC/N=C(\S[C@H]1C=CCCC1)N1CCCC1 5830408 LOGICAYXOHZUFP-YCPJBFQXSA-N 250.411 3.466 30 1 CGEF Nc1ccc(/C=[N+](/[O-])C23CC4CC(CC(C4)C2)C3)cc1 101314371 YULHXHNWPQCCFI-YBFXNURJSA-N 270.376 3.167 30 1 CGEF C=C(C(=O)c1ccc(Cl)cc1)n1cc(C)ccc1=O 29315120 JVALCGLBCXZWRW-UHFFFAOYSA-N 273.719 3.164 30 1 CGEF CC1=C2C[C@H]3CC[C@@H](CCCO)[C@@]2(CC1=O)C3(C)C 2356770754 HDQCGWKCSXGIRN-PBFPGSCMSA-N 262.393 3.491 30 1 CGEF Cc1ccsc1-c1c(C#N)c(N)nc2c1CCC2 34935101 PZWPBTQFSUYMCP-UHFFFAOYSA-N 255.346 3.061 30 1 CGEF N=c1ccn(C/C(=N/O)c2ccc(Cl)c(Cl)c2)cc1 45186832 AETYFJVICSRDEE-LGMDPLHJSA-N 296.157 3.153 30 1 CGEF COc1ccc(N)cc1C#Cc1cc(Cl)ccc1OC 587901657 MFVMQEGMQNDTDQ-UHFFFAOYSA-N 287.746 3.339 30 1 CGEF N#Cc1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1 587017587 YHFAQZCCHFCPLN-ZDUSSCGKSA-N 296.355 3.410 30 1 CGEF CCCCC#Cc1cncc(OC[C@@H]2CCCN2C)c1 13611483 RVAVBFSGDWYYEQ-INIZCTEOSA-N 272.392 3.096 30 1 CGEF CCNc1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N 13781047 DIHACOIRVCBWID-UHFFFAOYSA-N 295.268 3.476 30 1 CGEF CO/N=C/C1=CCCN(C(=O)Oc2ccc(Cl)cc2)C1 1889902 CTVQNEVLCGSTKL-CXUHLZMHSA-N 294.738 3.103 30 1 CGEF investigational CC1(C)CC(=O)C(/C=N\CCc2ccc(O)cc2)=C(O)C1 6530901 GVCRHPRABBIUMD-WQRHYEAKSA-N 287.359 3.207 30 1 CGEF CCCCCCCC=CC=CCC[C@@H]1C[C@H](O)[C@H](N)CN1 2356774215 SUCIRJXWHXGMLK-KURKYZTESA-N 294.483 3.290 30 1 CGEF C=C[C@H]1CN2CC[C@H]1C[C@H]2CNCC1CCCCC1 2356841031 NEBCJZAAMBIXPH-ULQDDVLXSA-N 262.441 3.053 30 1 CGEF COc1ccccc1NC(=O)O/N=C(/Cl)C(C)C 73294900 KALBTDIAXBSMNQ-RVDMUPIBSA-N 270.716 3.452 30 1 CGEF N#CCCSC(=S)NCc1cnc2ccccc2c1 199609375 UOWXVZUNWWLAGT-UHFFFAOYSA-N 287.413 3.256 30 1 CGEF CC(C)=C(C)[C@@H]1CC2=C(O1)C(=O)c1ccccc1C2=O 40876897 OCFCZRKHWGEMCY-AWEZNQCLSA-N 268.312 3.465 30 1 CGEF C=C(C(=O)OCC)[C@H](O)c1cc(Cl)cc(Cl)c1 299832572 JVMHQCJQNQSRAC-NSHDSACASA-N 275.131 3.146 30 1 CGEF C=CCOc1ccc(F)cc1C(=O)c1cccnc1 299825959 MHWVYUFQMSNYTO-UHFFFAOYSA-N 257.264 3.017 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccccc1)O2 587386972 NHOGRHSZNSTWSP-SFHVURJKSA-N 292.338 3.352 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc2n[nH]cc2cn1 587913381 RSWCODVIVXJYFD-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF N#Cc1c(-c2ccc(O)cc2)[nH]c2c(C(=O)O)cccc12 587637480 DIRGAQDCDXSJIA-UHFFFAOYSA-N 278.267 3.110 30 1 CGEF C=CC(=O)Nc1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1 587243655 HYMMEBBXEUASPE-UHFFFAOYSA-N 288.310 3.226 30 1 CGEF C=C[C@@H](c1ccccc1)[C@@H]1C(=O)CC2(CCCC2)OC1=O 169714993 XOYHXRXUIIUSDD-GOEBONIOSA-N 284.355 3.401 30 1 CGEF COc1ccc2c(c1)OC/C(=C\c1ccc(O)cc1)C2=O 28954805 LZEBZDHKLPFOHO-XYOKQWHBSA-N 282.295 3.060 30 1 CGEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1 34161635 BYQJMTUWCSJESL-WBMJQRKESA-N 262.349 3.201 30 1 CGEF C=CCC(C)(C)c1nc2c(C(=O)OC)cccc2[nH]1 226264239 CYNZZNSQBVDSRC-UHFFFAOYSA-N 258.321 3.203 30 1 CGEF C#Cc1ccccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587405829 NNFKGELPTJOMPN-KRWDZBQOSA-N 277.323 3.265 30 1 CGEF N#Cc1cc2nc(C3(F)CCCCC3)[nH]c2cc1C#N 587132080 IYYWFPHHYNZZQB-UHFFFAOYSA-N 268.295 3.435 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](N)N=O)o1 587912840 ZFFCWWWTTWUXNK-CQSZACIVSA-N 290.706 3.065 30 1 CGEF CC[C@@H](C=O)[P@]1(=O)OC(C)(C)CN1C(C)(C)C 6002114 KCPBRZSTCIPDLY-BTDLBPIBSA-N 261.302 3.066 30 1 CGEF C=CCN1C(=O)C(=O)c2cc(-c3ccc(OC)cc3)ccc21 1857766637 ORJDUBSLXFDEKU-UHFFFAOYSA-N 293.322 3.078 30 1 CGEF C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N 100871250 GTXYIOXMYVVGEC-XWIAVFTESA-N 284.403 3.220 30 1 CGEF CCOc1cccc(/C=N/Nc2cnc3ccccc3n2)c1 103258011 UGCIFWOATPLQJR-YBFXNURJSA-N 292.342 3.475 30 1 CGEF C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)[C@H](CCC)C1 101632305 ACCLTLAQXOYARO-CYBMUJFWSA-N 271.364 3.020 30 1 CGEF CN(C)CC/N=C1\c2ccccc2CN(C)c2ccccc21 27076156 KFMOEILOVKYONH-FMQUCBEESA-N 293.414 3.035 30 1 CGEF CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@@H]2O[C@H]21 2356581318 RRGDSLGHBZGWTJ-YDHLFZDLSA-N 250.338 3.357 30 1 CGEF Cc1ccc(C)n1-c1ccc(/C=C/CC(=O)N(C)O)cc1 26508515 YOQOHMWRJIMWLY-SNAWJCMRSA-N 284.359 3.345 30 1 CGEF CCC(C)(C)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C#N 587650468 LOURGKSZJQNAAQ-UHFFFAOYSA-N 290.388 3.131 30 1 CGEF C#Cc1cccc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1 586881456 WRWGNGZWUKPHCD-UHFFFAOYSA-N 280.258 3.049 30 1 CGEF O=C(/C=C/c1cccc(Cl)c1)c1ccc(O)c(O)c1O 1857569100 NQVWNQOOCUNZPY-GQCTYLIASA-N 290.702 3.353 30 1 CGEF CCCCOc1ccc2cc(C(=O)NO)ccc2c1 27657408 AXPGGLDXURIXNT-UHFFFAOYSA-N 259.305 3.138 30 1 CGEF C[C@]1(C=O)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27731440 XFDLZKMDVPATED-OSMBCOQSSA-N 258.361 3.473 30 1 CGEF Cc1ccc(C)c2[nH]c(-c3ccc(N)c(C#N)c3)nc12 587250603 ZXFJNDZKGGOTDX-UHFFFAOYSA-N 262.316 3.301 30 1 CGEF CCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccs1 1772623611 JTJGEIAVSRXGOX-NKYSMPERSA-N 285.372 3.211 30 1 CGEF CC(C)=CC(=O)c1nc(C)c([C@@H](O)CC(C)C)nc1C 13378110 RUIJDWKUVFYSDP-AWEZNQCLSA-N 276.380 3.322 30 1 CGEF COc1c(O)ccc(C(=O)/C=C\c2ccccc2)c1O 206937783 RMVZCGQXCSTLFG-CLFYSBASSA-N 270.284 3.003 30 1 CGEF N#CC[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1 13470333 PSUVUCFAOBYJQU-AWEZNQCLSA-N 253.301 3.338 30 1 CGEF Cc1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1 13834201 PQYKZTSUHGGIBP-FNORWQNLSA-N 254.285 3.302 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC(=O)[C@@H](C)[C@H]2C1 2356331805 RLGFHKHTPKPCDA-FUTJPDQTSA-N 250.338 3.049 30 1 CGEF C=C[C@H](O)C#CC#CC=C[C@@H](O)CCCCCCCC 2356624766 OOLOUZMPEFSKTD-ROUUACIJSA-N 274.404 3.208 30 1 CGEF COc1ccc(CNC(C)=C2C(=O)C[C@H]3[C@H]2C3(C)C)cc1 2356736617 AQWGWMZCVZFNSU-WMLDXEAASA-N 285.387 3.304 30 1 CGEF COC(=O)c1ccc(NC(=O)O/N=C(\Cl)C(C)C)cc1 73257732 OTPODGQXPCDHKS-WJDWOHSUSA-N 298.726 3.230 30 1 CGEF [N-]=[N+]=Nc1ncnc2c1ncn2[C@@H]1C[C@H]2CC[C@@H]1C2 72111228 ZZKCMBHZUNANOO-DJLDLDEBSA-N 255.285 3.129 30 1 CGEF Cc1cccc(Nc2ccc(C#CC(C)(C)O)cc2)n1 71405072 KCYPEQGZOUORMP-UHFFFAOYSA-N 266.344 3.256 30 1 CGEF CCC[C@@H](O)CC(=O)/C=C/c1ccc(Cl)cc1 1911584449 UISPNVFFMUIKET-YSKGHYERSA-N 252.741 3.473 30 1 CGEF N#Cc1ccc(-c2ccc(N3CC[C@@H]4CNC[C@@H]43)cc2)cc1 43017420 IGMGYMIIMYWOOO-MJGOQNOKSA-N 289.382 3.023 30 1 CGEF N#Cc1cccc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 143473787 HFDOWBBCGIPRSB-AWEZNQCLSA-N 275.229 3.337 30 1 CGEF C=C(C(=O)OC)[C@H]1CC=C(CCC(C)=O)[C@@H](C)CC1 238753108 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N#Cc1c2c(c[nH]c1=O)Sc1cc(Cl)ccc1N2 27988121 QWSWMCOIGJWFFP-UHFFFAOYSA-N 275.720 3.108 30 1 CGEF COC(=O)C(C)=CCC[C@@H](C)[C@H]1CCC(C)=CC1=O 2356632574 OJRHQPUPEZWDBF-TZMCWYRMSA-N 264.365 3.447 30 1 CGEF COC1=CC(=O)c2cc(CCC=C(C)C)ccc2C1=O 2356796150 MWMHDNZNMIGFLQ-UHFFFAOYSA-N 270.328 3.495 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C=O)c(F)c1 587916841 SLGJJODKSYDXKR-UHFFFAOYSA-N 289.693 3.095 30 1 CGEF COc1ccc(Cl)cc1C#CCc1cccc(F)n1 587917157 BABLOAQYWJYLLM-UHFFFAOYSA-N 275.710 3.477 30 1 CGEF COc1cc2nc(COc3ccc(C#N)cc3)[nH]c2cc1C 587191317 SRWOSDGXJQXQNF-UHFFFAOYSA-N 293.326 3.331 30 1 CGEF C=C(CN(C)C)c1nc2cc3ccccc3cc2[nH]1 587191750 YSSAELVRHUOYAB-UHFFFAOYSA-N 251.333 3.291 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(C)nc2c1 587910233 QHNSDIFVMCQOSO-UHFFFAOYSA-N 297.745 3.328 30 1 CGEF CC(C)C(=O)[C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 169719721 QTIWLVPXAUOCOI-LLVKDONJSA-N 298.264 3.009 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1cccc(Cl)c1 2356342404 TXKIAKIHRMQYOV-VYDXJSESSA-N 290.838 3.326 30 1 CGEF CCC/C=C/C=N/N1CCN(c2ccccc2)CC1 299852503 SYIYCIKLWXXGJS-BAGULLTOSA-N 257.381 3.151 30 1 CGEF O=C(/C=C/C=C/c1cccnc1)/C=C/c1cccnc1 653786722 WOBWFONGNWWTEG-TUZUNUKESA-N 262.312 3.329 30 1 CGEF C=CCc1cccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c12 586910445 OZIYMLCCTJJBKG-NSHDSACASA-N 270.332 3.101 30 1 CGEF C[C@@H](Sc1ncccn1)c1nc2cccc(C#N)c2[nH]1 586964198 YFVACLZKELVEKS-SECBINFHSA-N 281.344 3.078 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N(C)C)ccn1 587913616 YYNMSVJAMRJYHY-UHFFFAOYSA-N 286.762 3.209 30 1 CGEF N#C[C@H]1CCC/C1=C(/F)CNCCc1ccccc1 13611642 GCOPYUCWANNAMT-PQDJCJPTSA-N 258.340 3.366 30 1 CGEF CCOc1ccc2nc3c(nc2c1)-c1ccccc1/C3=N/O 1857575231 LFOJUDSZVVWDAJ-SILNSSARSA-N 291.310 3.236 30 1 CGEF COc1ccc(Sc2cccc(N)c2C#N)cc1 5854070 YQJXGFCLYVGNMC-UHFFFAOYSA-N 256.330 3.300 30 1 CGEF CC1=C/C(=C2\C[C@@H](c3ccc(Cl)cc3)NN2)C(=O)C=C1 100492713 LIKZFIPCZYMQFJ-RHIYTYFCSA-N 286.762 3.218 30 3 CGEF Cc1ccccc1C1(C#N)SCC(N(C)C)CS1 103191841 RTFJSMITVUCDNW-UHFFFAOYSA-N 278.446 3.082 30 1 CGEF C=C1OC(=O)C(=CCCCCCCCCC)[C@@H]1O 2356560746 DGQLNLBCBMJWPH-CQSZACIVSA-N 252.354 3.485 30 1 CGEF O=C(OC[C@H]1CO1)c1ccc(CCc2ccccc2)cc1 84619880 NYDUBUPLYJUACQ-QGZVFWFLSA-N 282.339 3.027 30 1 CGEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1CCO 238752829 IILQILGCNGUUHT-QWQRMKEZSA-N 296.414 3.272 30 1 CGEF C=C1CCC=C[C@H](C)C(=O)[C@]2(OC(C)=O)[C@H]1CC2(C)C 263638025 RDGNMEAVASISJN-RVSPLBMKSA-N 276.376 3.446 30 1 CGEF CC(=O)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953356 IQQYKJVYZSSOJX-UHFFFAOYSA-N 260.296 3.165 30 1 CGEF CC(C)(C)CC(C)(C)/N=C(\NC#N)Nc1cccnc1 26576412 HXIURYONZFKTDW-UHFFFAOYSA-N 273.384 3.135 30 1 CGEF C#CC#CCCCC=CCCCC(=O)NCC(C)C 2356284153 PXHQIOASXFPGCO-UHFFFAOYSA-N 259.393 3.292 30 1 CGEF C=C1CC[C@@H]2[C@H](C1)C(=C(C)C)[C@H](O)[C@H](OC(C)=O)[C@@H]2C 2356563078 PFKNLBOUOCTPPW-VRWYTHRKSA-N 278.392 3.238 30 1 CGEF COc1c2c(c(C)c3c(C)coc13)[C@](C)(O)C=CC2=O 2356785041 RDYCCMPPFVHNRL-MRXNPFEDSA-N 272.300 3.018 30 1 CGEF CCN(CCC#N)Cc1coc(-c2cccc(C)c2)n1 72100922 CSVKASPNIDMOMD-UHFFFAOYSA-N 269.348 3.386 30 1 CGEF Cc1noc(C)c1/C=C/C(=O)/C=C/c1c(C)noc1C 215806558 ZLFPRCWVLUGQBH-KQQUZDAGSA-N 272.304 3.192 30 1 CGEF Cc1nc(C#Cc2ccc(N3C[C@H]4CC[C@@H]3C4)nc2)cs1 137258369 FAPMZVXHGYWYBZ-GOEBONIOSA-N 295.411 3.235 30 1 CGEF CSC(/C=C1\C=Cc2ccccc2N1C)=[S+]C 377612358 UKPWJRHLCXDICJ-ZRDIBKRKSA-N 262.423 3.239 30 1 CGEF CCOc1cccc(-n2cc(-c3cccc(C#N)c3)nn2)c1 473082640 JXLWCLHPNDOHRR-UHFFFAOYSA-N 290.326 3.205 30 1 CGEF CCOC(=O)c1c(C)nc2c3ccccc3c(C#N)c(C)n12 13219142 RDSSDVKTIGYWMI-UHFFFAOYSA-N 293.326 3.153 30 1 CGEF CC[C@H](C=O)[P@@]1(=O)OC(C)(C)CN1C(C)(C)C 6002121 KCPBRZSTCIPDLY-BMLIUANNSA-N 261.302 3.066 30 1 CGEF C=C[C@](C)(O)C[C@@H](O)C=C(C)CC=CC(C)(C)OCC 2356673739 OGHSEVKPDXCQBL-RDJZCZTQSA-N 282.424 3.382 30 1 CGEF CCCc1nc2ccc(/N=C(\O)c3ccccc3)cn2n1 74387321 HDZJKZDNQMTFMK-UHFFFAOYSA-N 280.331 3.318 30 1 CGEF CN1CCCC[C@H]1/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C 40712647 REXFUIUHSLVKMM-IYZGTYMFSA-N 261.409 3.422 30 1 CGEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC#N)N1 587731199 HVNAZUQDLZSBDH-AMIZOPFISA-N 297.171 3.251 30 1 CGEF O=C1C=C(Nc2ccc(F)cc2)c2ccccc2C1=O 100561258 FRHOWVCYJPCCCM-UHFFFAOYSA-N 267.259 3.044 30 3 CGEF CC1(C)CC(=O)c2cc(C#N)c(NC3CCCC3)nc2C1 28967437 RBZTUHDHKPHVJD-UHFFFAOYSA-N 283.375 3.463 30 1 CGEF C=C1[C@H](OC(C)=O)C[C@@H]2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@]12O 2356562430 TZUFCPNNFIRDQA-BIYBGRMPSA-N 278.392 3.072 30 1 CGEF CCOC(/C=C/c1ccccc1)=C1\C(=O)C=C(C)C1=O 43544053 OMIRMDOJADSAQZ-DSIBUQCCSA-N 268.312 3.089 30 1 CGEF COc1ccccc1C(C=O)c1ccccc1OC 139406885 KXJFIFXKDKMDJD-UHFFFAOYSA-N 256.301 3.035 30 1 CGEF CCCCCCCCC[C@H]1C[C@H](C(=O)O)C(=O)O1 95618109 DKQLZKCYTLXNBN-NWDGAFQWSA-N 256.342 3.143 30 1 CGEF endogenous,in-man N#Cc1cccc([C@H](C#N)c2ccc(Cl)cc2)n1 95873010 SRZKHSPNEUZBRY-CYBMUJFWSA-N 253.692 3.262 30 1 CGEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC#N)N1 587732047 KJIWEVNYIFDYJC-OQPBUACISA-N 297.171 3.251 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(=N)oc2c1 587906966 ASZHMUGULQTPEL-UHFFFAOYSA-N 298.729 3.302 30 1 CGEF C=CCc1cccc2nc(C3CC4(COC4)C3)[nH]c12 586915683 QFCXAZVALIIIRT-UHFFFAOYSA-N 254.333 3.185 30 1 CGEF C=C[C@@H]1C=C2C(=O)C(O)=C3[C@@H](CCCC3(C)C)[C@]2(O)CC1 2356328453 VDNOVWWJPIZQBV-VNBZBWLYSA-N 288.387 3.461 30 1 CGEF CC(C)C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1 103180793 GXLQBBNIJFXJIU-GHRIWEEISA-N 264.760 3.092 30 1 CGEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CC(=O)O 2356652706 MWKMUMSWEZPDMP-VDERGJSUSA-N 266.381 3.232 30 1 CGEF C=C[C@@H](O)C=CC#C[C@H](O)C=CCCCCCCC 2356682403 LCHMNLCUPRABCV-IAGOWNOFSA-N 262.393 3.371 30 1 CGEF CC(NCCc1ccccc1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356714575 CAFWFNTYOUUMCP-YOEHRIQHSA-N 269.388 3.338 30 1 CGEF C[C@@]1(C(=O)O)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 34299973 DDZURXJVPLPTGI-MDNXKNQGSA-N 274.360 3.359 30 1 CGEF CCCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CCC 473125055 YAGPDZMKRYOURD-KQQUZDAGSA-N 298.390 3.195 30 1 CGEF N#Cc1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586903054 NEGBJNOSSDMDMI-CJNGLKHVSA-N 275.311 3.004 30 1 CGEF CSc1ccc(NC(=O)/N=C2\CCCN2C)cc1 169315532 RPFGNSAOKCEQEU-NTCAYCPXSA-N 263.366 3.065 30 1 CGEF CCCCNc1nc2c(cc1C#N)C(=O)CC(C)(C)C2 28967473 GCTQHJUXOQHXEE-UHFFFAOYSA-N 271.364 3.320 30 1 CGEF N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)s1 1772646069 KBXCAEHDTPTHCD-UHFFFAOYSA-N 295.363 3.231 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(C#N)c1 116297232 KFPUZTUIGKUEFS-UHFFFAOYSA-N 268.703 3.015 30 1 CGEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](C#N)[C@@H]2O 28568220 IWVYOPUBSXDPSW-RWLVGNIMSA-N 297.398 3.359 30 1 CGEF in-vivo CC1(C)[C@H]2CCC3=CC(=O)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356553857 NDQFILPWIWBXOQ-KCYZZUKISA-N 262.393 3.489 30 1 CGEF OC/C=C/C#CC#CC/C=C\CCCCCCCCO 39044595 LETMGPQSRWMBMO-JTIZSYSTSA-N 274.404 3.211 30 1 CGEF O=C1C=C[C@]2(C=C1Cl)OC[C@@H](c1ccc(Cl)cc1)O2 96916771 AKZHRZUIBCUOSK-KBPBESRZSA-N 297.137 3.386 30 1 CGEF C=C1CCC=C(C)C(=O)[C@H](OC(C)=O)[C@H]2[C@@H]1CC2(C)C 263638272 SXWKLEULMBLXJM-IIAWOOMASA-N 276.376 3.446 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C#N)c(F)c1 587916983 VKZOPNXCWLGBMC-UHFFFAOYSA-N 286.693 3.154 30 1 CGEF O=C(O)c1ccc(/C=N/Oc2cc(F)cc(F)c2)cc1 13611122 PLGMZOTUYREITK-CAOOACKPSA-N 277.226 3.076 30 1 CGEF C=C[C@]1(C)CC[C@@](C)([C@@H](C)C(=O)C=CC(C)(C)O)O1 2356396360 IYHIOPKYJASMTA-MAZHCROVSA-N 266.381 3.033 30 1 CGEF O=C1C(O)=C(NCC2CCCCC2)C(=O)c2ccccc21 26752584 JXTSDQIFQGQBKD-UHFFFAOYSA-N 285.343 3.005 30 1 CGEF CCCCCCCC[C@H]1OC(=O)C(C)(C)[C@@H]1C(=O)O 44352091 WJJMIOAJFGUYLP-NEPJUHHUSA-N 270.369 3.389 30 1 CGEF COc1ccc(Cl)cc1C#CCc1ccc([N+](=O)[O-])o1 587900510 RSPHOANHZWHDEY-UHFFFAOYSA-N 291.690 3.444 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2sccn12 587920648 KECDBBMHMYFLNV-UHFFFAOYSA-N 288.759 3.458 30 1 CGEF O=C(OC[C@@H]1CC#C/C=C/C#CCC1)c1ccccc1 169337342 RVCOXNGEVQIPOR-XGBNDESESA-N 264.324 3.207 30 1 CGEF Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(CN)c21 29125222 YJLVMTVZVJSNHG-UHFFFAOYSA-N 296.761 3.224 30 1 CGEF in-vivo CC[C@@H](C)CCCCCC=CC#CC=COC[C@H](O)CO 2356585419 POILPAKVYRBZLL-QZTJIDSGSA-N 294.435 3.426 30 1 CGEF CCCN=C1CC(C)(C)CC(=O)[C@H]1C(=O)CCC 2356874382 YVNUZQFHZDFUOJ-CQSZACIVSA-N 251.370 3.212 30 1 CGEF CCCCCCCC[C@H](C[P@](=O)(O)[C@@H](C)N)C(=O)O 38154644 OWSWHFVHBUVQOR-NWDGAFQWSA-N 293.344 3.013 30 1 CGEF N#Cc1ccc(Cc2coc3ccccc3c2=O)cc1 44604443 SFKYRWANFXDKGR-UHFFFAOYSA-N 261.280 3.255 30 1 CGEF CCn1c2ccccc2c2ccc(/C=N/n3cnnc3)cc21 40950545 ZYBOJMOHELISIV-KEBDBYFISA-N 289.342 3.288 30 1 CGEF C[C@@H]1C[C@H]2C(=O)C(O)=C3C=C(Cl)CN4CCC[C@H]2[C@]34C1 238763730 GNHFOJPTLHAKDZ-UBEDBUPSSA-N 293.794 3.014 30 1 CGEF COC(=O)C1=CC[C@H](/C(C)=C\C(=O)CC(C)C)CC1 238732848 QGBVBYUDRGXELK-UKVQZPPCSA-N 264.365 3.447 30 1 CGEF COC(=O)[C@]1(C)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@@]32C)C1 253687412 JFPRTDXRHXOBRN-QVDUIBETSA-N 288.387 3.447 30 1 CGEF O=C1C=C(Nc2ccccc2)[C@@]2(CO2)c2ccccc21 653699893 ILGXBBBGJPMUHN-QGZVFWFLSA-N 263.296 3.104 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2ncc(Cl)cc2[nH]1 587158512 ZSNSWIAPLFQRMO-UHFFFAOYSA-N 272.670 3.289 30 1 CGEF CC(=O)N(/C=C\C(=O)C(C)(C)C)OCc1ccccc1 27332259 LGZOXZSUMPXIQD-KHPPLWFESA-N 275.348 3.096 30 1 CGEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@H](OC(C)=O)[C@@H]12 64622555 ORJVLIMAQARNOU-YXXPDWHBSA-N 290.359 3.092 30 1 CGEF in-vitro C=CCSc1nncc2c(C)nc(-c3ccccc3)n12 29415244 INHSRZBHSWKGSU-UHFFFAOYSA-N 282.372 3.378 30 1 CGEF N#Cc1ccc2c(C(=O)c3ccccc3[N+](=O)[O-])coc2c1 587279619 YDJMYEGMBUUPDU-UHFFFAOYSA-N 292.250 3.444 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(C)o1)O2 587387791 XCHBLIBPFSUYBN-KRWDZBQOSA-N 296.326 3.253 30 1 CGEF N#Cc1ccc2c(C(=O)c3ccc([N+](=O)[O-])cc3)coc2c1 587279612 XUBCYGKJTYJMSZ-UHFFFAOYSA-N 292.250 3.444 30 1 CGEF N#Cc1ccc(OCc2nc3c(Cl)ccnc3[nH]2)cc1 587190159 ILUFGSRHHAHNCX-UHFFFAOYSA-N 284.706 3.062 30 1 CGEF N#Cc1c(-c2ccc(O)cc2)[nH]c2cccc([N+](=O)[O-])c12 587646705 HZZYBWDNQNFNGR-UHFFFAOYSA-N 279.255 3.320 30 1 CGEF O=C(/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)c(O)c1 167795888 OUQGDMSWBLNOHG-BQYBEJQRSA-N 282.295 3.099 30 1 CGEF CC1=C(O)[C@](C)(CC#Cc2ccccc2C#N)SC1=O 13588813 ZSLPDNDSYQTVFQ-INIZCTEOSA-N 283.352 3.164 30 1 CGEF CC(=O)C=CC[C@](C)(O)C=C[C@H](CCC(C)=O)C(C)C 2356418736 UQIXIMAQJBFLTP-IRXDYDNUSA-N 280.408 3.470 30 1 CGEF O=C(CCCCCCNCCS)Nc1ccccc1 26993311 ZMBQCISOSUDYKC-UHFFFAOYSA-N 280.437 3.095 30 1 CGEF C#CC=CCCCCCCCC=C1C(=O)O[C@@H](C)[C@H]1O 2356532018 DWAMNBGASIBTHN-GOEBONIOSA-N 276.376 3.139 30 1 CGEF COc1cccc(O)c1C(=O)/C=C/c1ccc2c(c1)OCO2 197161904 AYMPGYIYXUAYEU-FNORWQNLSA-N 298.294 3.026 30 1 CGEF COc1cc(OC)cc(C(=O)/C=C/c2cccc(C#N)c2)c1 84603108 HLJBAXCPQGRIMG-VOTSOKGWSA-N 293.322 3.472 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3ccc(C)nc3[nH]2)cc1 587965941 QPSGPYHUCUTRTQ-KTKRTIGZSA-N 277.327 3.471 30 1 CGEF C#Cc1ccccc1[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404937 HQWFKBYQSGHFCR-LJQANCHMSA-N 291.350 3.439 30 1 CGEF CC(C)(C)[C@@]1(C=O)c2c(F)cccc2C[C@@H]2CCCN21 963096781 GLYRCLPRYZSDOB-SUMWQHHRSA-N 275.367 3.287 30 1 CGEF CCC/N=C/c1c(CCC)nn(-c2ccc(F)cc2)c1O 104705266 HWESZNPOXOMPSW-WOJGMQOQSA-N 289.354 3.498 30 1 CGEF Cc1cc(C)c2c(c1)[C](N)C1=C(CC(C)(C)CC1=O)N2 2356861862 POTPZNIOAXNKFE-UHFFFAOYSA-N 269.368 3.211 30 1 CGEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2cccnc2)[C@H]1C#N 34746911 LYNCNVMFAMITQE-BBRMVZONSA-N 293.370 3.423 30 1 CGEF CN1CCCC[C@@H]1/C=C1/C(=O)CCc2ccccc21 40488567 IKOISXUHUSCVOV-RGHBXIHOSA-N 255.361 3.070 30 1 CGEF CCCCCCCC/C=C\C#C/C=C/OC[C@@H](O)CO 140306339 BPDWNJUQPWBHGB-YMYNUENCSA-N 280.408 3.180 30 1 CGEF NC(=NOC(=O)Nc1ccccc1)c1ccc2occc2c1 653708646 DCILIDIPZRAHRL-UHFFFAOYSA-N 295.298 3.302 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(N)c1 587903967 XCRPUPUNTVISSI-UHFFFAOYSA-N 285.730 3.143 30 1 CGEF C=C1CCC[C@@]2(C)CC3=C(C[C@@H]12)C(=O)C=C(OC)C3=O 155049943 XUNKIEARRXUTGT-GUYCJALGSA-N 272.344 3.122 30 1 CGEF CC=C(C)C(=O)O[C@H]1C(=O)C(C)=CC[C@H]1C(C)C 2356487382 YUPSFIUMVWFKIR-GXTWGEPZSA-N 250.338 3.056 30 1 CGEF N#Cc1sc(N)c(C#N)c1-c1ccc(F)cc1F 72117992 NHTWLTIANGTIQC-UHFFFAOYSA-N 261.256 3.019 30 1 CGEF Fc1ccccc1/C=N\Nc1ncnc2ccccc12 33935731 SGOWWQCVOISXNM-OCKHKDLRSA-N 266.279 3.215 30 1 CGEF COC1=C(CC=C(C)C)C(=O)c2c(O)cccc2C1=O 49070390 NWNBATRYXJMZTO-UHFFFAOYSA-N 272.300 3.028 30 1 CGEF CCOC(=O)[C@@H](C)O/N=C(C)/C=C/c1ccc(OC)cc1 49125642 QTINQQCBUGPEJX-YYLDDWJDSA-N 291.347 3.053 30 1 CGEF N#Cc1ccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2c1 586880732 REOCHFDOMHFTNT-SOFGYWHQSA-N 289.294 3.199 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)cn1 587913561 WRBMJGNCWPKOAA-UHFFFAOYSA-N 279.126 3.192 30 1 CGEF CCCCCCCn1nc2cccc([N+](=O)[O-])c2n1 1772577598 HZSUMMHWUWBQGM-UHFFFAOYSA-N 262.313 3.310 30 1 CGEF N#CCc1cc(-c2ccc(Cl)c(Cl)c2)n[nH]1 5818911 KGBBJCBFCUHTTJ-UHFFFAOYSA-N 252.104 3.450 30 3 CGEF O=C(/C=C/c1ccccc1O)/C=C/c1cccc(O)c1O 1857592851 UMJGATRMZQXIPU-GFULKKFKSA-N 282.295 3.099 30 1 CGEF CCCCCCCCOC[n+]1ccc(/C=N/O)cc1 103180445 UQLYBCIOHASWDT-UHFFFAOYSA-O 265.377 3.117 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc([C@H](C)O)n1 587910717 PEFCXWPUAINPOB-NSHDSACASA-N 287.746 3.197 30 1 CGEF N#Cc1cc(O)cc(-c2nc3ccc(F)c(F)c3[nH]2)c1 587190556 JXCGOQIPRCFHHF-UHFFFAOYSA-N 271.226 3.085 30 1 CGEF N#Cc1cccc2nc([C@@H]3CCCC(=O)CC3)[nH]c12 586885241 LGRYRCFXMPOCFV-SNVBAGLBSA-N 253.305 3.051 30 1 CGEF O=C(C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 1857622566 QLXBMZAOTHBHSM-UHFFFAOYSA-N 253.257 3.491 30 1 CGEF Cc1cccc(/C=C/C(=O)/C=C/c2ccccn2)n1 1857647015 KZPXBUVJPOSQJC-GFULKKFKSA-N 250.301 3.081 30 1 CGEF CC#CC#CCCC=CC(=O)NC=Cc1ccccc1 2356560126 SNPXDMFVIHUORW-UHFFFAOYSA-N 263.340 3.137 30 1 CGEF CCCCCCCC=CC=CCC[C@@H]1C[C@@H](O)[C@H](N)CN1 2356774216 SUCIRJXWHXGMLK-KZNAEPCWSA-N 294.483 3.290 30 1 CGEF CCCCCCCCCC(=O)OCC[N+](C)(C)C 85589860 VZSPWUMYXMBAJB-UHFFFAOYSA-N 258.426 3.377 30 1 CGEF endogenous,in-man Cc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1C 587192353 ZKBNOKFHLCKYTL-UHFFFAOYSA-N 263.300 3.424 30 1 CGEF C=CC[C@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444570 DQNWRLRADJHYDW-CXAGYDPISA-N 270.328 3.168 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(C=O)c1 587902005 DXIPOPTWUUJSAL-UHFFFAOYSA-N 285.730 3.143 30 1 CGEF COc1cc([C@H]2O[C@@H]2C)ccc1OC(=O)CC(C)C 14589776 CYVOAGIJPFXLRS-BMIGLBTASA-N 264.321 3.107 30 1 CGEF Cc1nc(C#Cc2ccc(N3C4CCC3CC4)nc2)cs1 169698702 QIHFVIIIJQDIAK-UHFFFAOYSA-N 295.411 3.378 30 1 CGEF C=CC[N@+]1(C)CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 1857753297 PMYSYHMWAMPMFU-NUDXDXSLSA-O 272.412 3.247 30 1 CGEF CC1=C(O)[C@@](C)(Cc2ccc([N+](=O)[O-])cc2)SC1=O 101038365 PMDBCMLALRAAKG-CYBMUJFWSA-N 279.317 3.001 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)[C@@H]1CC=Nc2ccccc21 2356432745 KZSGJHYBMKOXRP-CIMZGTONSA-N 296.414 3.134 30 1 CGEF CCOc1ccc(N=C2SCCCN2C)cc1 263592250 DUBOCRZVGGGQSK-UHFFFAOYSA-N 250.367 3.142 30 3 CGEF COc1ccc(Cl)cc1C#Cc1cccc2c1COC2=O 587911483 UDBYLCUPIAWDGD-UHFFFAOYSA-N 298.725 3.419 30 1 CGEF CC[C@@H]1OCCC[C@H]1c1nc2ccc(C#N)cc2[nH]1 586911177 KTBARPCODIFVNB-RISCZKNCSA-N 255.321 3.107 30 1 CGEF C=C(C)C(=O)OCCOC1=C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21 100051340 BSORNSOZDOIQPU-DGAVXFQQSA-N 262.349 3.072 30 1 CGEF N#C[C@@H](c1ccncc1)[C@@H](SCCO)c1ccccc1 1772577479 CVVQNCBIUAAXEN-HOTGVXAUSA-N 284.384 3.156 30 1 CGEF O=[N+]([O-])c1cc(C=NN2CCCCCC2)ccc1Cl 17354370 RSUACCCXPXYDJT-UHFFFAOYSA-N 281.743 3.458 30 3 CGEF C=C(C)[C@@H](O)/C=C/c1ccc(Br)cc1 7992248 IHXQBABOHAYYBG-ZCRIDZFUSA-N 253.139 3.399 30 1 CGEF CCC/N=C(\O)c1csc([C@@H](O)Cc2ccccc2)n1 82083562 WEELQIFCTQIFNF-ZDUSSCGKSA-N 290.388 3.134 30 1 CGEF CC(C)=C(C)[C@H]1CC2=C(O1)C(=O)c1cccc(O)c1C2=O 40835533 AGCMZPBVRANPQK-CYBMUJFWSA-N 284.311 3.171 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(=O)[C@@]2(C)C1 238752652 CRXWIWHBLVNJSP-NYMYIZQJSA-N 250.338 3.049 30 1 CGEF N#Cc1ccc(-c2csc(Cc3nc(O)cs3)n2)cc1 587921505 ANSYEEKFOKXDDI-UHFFFAOYSA-N 299.380 3.435 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(C1CCCC1)O2 587386593 KICOVSCZWGXYRK-KRWDZBQOSA-N 284.359 3.385 30 1 CGEF C=CC(C)(C)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587954511 YEKMGDIMWIFYDQ-UHFFFAOYSA-N 266.247 3.348 30 1 CGEF C/C(=N/N=C(\S)N(C)C1CCCCC1)c1ccccn1 5179044 ZTTYYRXZMKKBMI-ATVHPVEESA-N 290.436 3.356 30 1 CGEF COc1ccc(CNCC#CC2=CCCCC2)c(OC)c1 203471453 BUVANDSTLPPYSY-UHFFFAOYSA-N 285.387 3.297 30 3 CGEF CC1(C)[C@H]2CC[C@@H]3CC=C[C@H]4[C@@H](C=O)C(C(=O)O)=C(C2)[C@]431 2356379865 JUYYVZKWPITGRQ-YRVKDEGTSA-N 286.371 3.215 30 1 CGEF C=C[C@]1(C)CC[C@H]([C@@H](C)C(=O)C=C(O)C(=C)C)O1 2356383847 AYJCMTOVQWMEDB-NILFDRSVSA-N 250.338 3.333 30 1 CGEF COc1cc(CC=CC#Cc2ccc(O)cc2)ccc1O 2356394360 AGURXRAFWYNGJB-UHFFFAOYSA-N 280.323 3.257 30 1 CGEF O=C(CCCCCCc1nc2c(Cl)cccc2[nH]1)NO 114456887 PNTVIMVFCTYZBL-UHFFFAOYSA-N 295.770 3.215 30 1 CGEF C=C(C)[C@@H]1C[C@@H]2[C@H](CC[C@]2(C)O)[C@@]2(O)CC=C[C@H]1C2 2356608659 SERDRNCTCNRDOZ-JQVOGXOBSA-N 262.393 3.057 30 1 CGEF C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@@H]2C[C@@H]1OC(C)=O 2356645512 TUBPIQOVVYECSB-JYJNAYRXSA-N 290.359 3.092 30 1 CGEF O=C(CCCCc1cc(CS)no1)Nc1ccccc1 64475213 CHHWDRVOOFPRSU-UHFFFAOYSA-N 290.388 3.456 30 1 CGEF C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C=CCC[C@@]43C=O)[C@H]1CCC2=O 253851033 IMIRMQOMASATMY-XABSUIGJSA-N 298.382 3.042 30 1 CGEF Cc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1C 587248673 DYCVVJMJBBUUJS-UHFFFAOYSA-N 262.316 3.301 30 1 CGEF C[C@H](Sc1ncccn1)c1nc2ccc(C#N)cc2[nH]1 586962076 ODHXQLFRFTVPJL-VIFPVBQESA-N 281.344 3.078 30 1 CGEF N#Cc1cccc(N2C[C@@H](c3ccc(F)cc3)OC2=O)c1 1772626410 GLHDVCUPLYHHFV-HNNXBMFYSA-N 282.274 3.395 30 1 CGEF CC[C@@H](/N=C(\NC#N)Nc1cccnc1)c1ccccc1 4778432 FOECJWCTYWHHFA-OAHLLOKOSA-N 279.347 3.071 30 1 CGEF Cc1ccc(S(=O)(=O)OC[C@@]23CC[C@H](C2)[C@@H]2C[C@@H]23)cc1 105503001 XGWQFTMPQGPTQI-SYAUCNOPSA-N 292.400 3.137 30 1 CGEF CC(=Nc1nccs1)c1cc2ccccc2oc1=O 2356459831 ANLOCSFADGUZES-UHFFFAOYSA-N 270.313 3.390 30 1 CGEF CC(=CC(=O)CC(C)C)[C@H]1CC=C(C(=O)O)CC1 2356507848 IVWKCWHRLFIGCR-LBPRGKRZSA-N 250.338 3.359 30 1 CGEF CCCCCCCC[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O 2356675839 HSLFSTFEVGMTFF-ZIAGYGMSSA-N 283.412 3.449 30 1 CGEF CC(/C=C/c1ccccc1)=N\O[C@@H](C)C(=O)NC(C)C 49088357 CLMCECGUQCLOKO-IEJSLYQOSA-N 274.364 3.005 30 1 CGEF O=c1ccc2ccc(OC/C(=N\O)c3ccccc3)cc2o1 653805010 QEZVSFITCBBNTM-OBGWFSINSA-N 295.294 3.050 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc2nc(C)[nH]c12 587911827 SRUDJZOMIRYHSB-UHFFFAOYSA-N 297.745 3.328 30 1 CGEF C/C(=C\COc1ccc2ccc(=O)oc2c1)CCC=O 14443610 OGCYHMZGMPRXBS-XYOKQWHBSA-N 272.300 3.097 30 1 CGEF endogenous,in-man COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(O)cc1)O2 205491898 AUHMJXUSFSZCPX-APSNUPSMSA-N 298.294 3.026 30 1 CGEF COc1cc(O)cc(C=CC(=O)c2ccccc2)c1 2356417861 OOEUYFGFOPKIDH-UHFFFAOYSA-N 254.285 3.297 30 1 CGEF O=C(/C=C(\O)C(=O)O)CCc1ccc(Cl)c(Cl)c1 101051691 ZOKKMTGQTGJMHI-WDZFZDKYSA-N 289.114 3.022 30 1 CGEF CO[C@@H]1OC(O)=C(Cl)/C1=N/c1cc(C)ccc1C 104091031 PGCBTLDJYMCWTK-LKKYZFDUSA-N 267.712 3.345 30 1 CGEF O=C1/C(=C/c2ccc([N+](=O)[O-])o2)Oc2ccc(Cl)cc21 27192621 KZDFKLCZCSDWJP-WDZFZDKYSA-N 291.646 3.457 30 1 CGEF C#CCCCCCCCCCC=C1C(=O)O[C@@H](C)[C@@H]1O 2356495655 ZOHSBTYPSYCTIC-HOCLYGCPSA-N 278.392 3.363 30 1 CGEF C/C(=N/NC(=N)N)c1ccc2ccc3ccccc3c2c1 48307272 YQAHFCBHRNWAAG-JAIQZWGSSA-N 276.343 3.200 30 1 CGEF Oc1ccc(/C=N/Nc2nnc(-c3ccccc3)s2)cc1 28463816 UVGIKSWSPYMWMO-MHWRWJLKSA-N 296.355 3.357 30 1 CGEF COc1ccc2[nH]cc([C@@H](C#N)c3cccnc3)c2c1 217054479 IOOVYRLDNLNNAT-AWEZNQCLSA-N 263.300 3.227 30 1 CGEF C=C(C)[C@H]1CC(=O)c2cc(Br)ccc2O1 40861692 HPXZOQYAICCWHG-GFCCVEGCSA-N 267.122 3.359 30 1 CGEF Oc1c(Cl)cc(Cl)cc1/C=N\CCn1cccn1 96908573 ZYEYGCJFMPCHGR-NVNXTCNLSA-N 284.146 3.015 30 1 CGEF c1cc(C[S+]2CCCC2)oc1C[S+]1CCCC1 5855893 OCPCKCKUFHYUNP-UHFFFAOYSA-N 270.463 3.104 30 1 CGEF CN1CCCC[C@@H]1/C=C1\CCc2ccccc2C1=O 13554149 KTLDQYBXLRKVPK-OKFGHLOFSA-N 255.361 3.226 30 1 CGEF COC(=O)[C@@H]1O[C@@]1(C)CCC=C(C)CC[C@H]1OC1(C)C 2356366751 PNZGAJXFVAMMGM-WWGRRREGSA-N 282.380 3.001 30 1 CGEF C=C1C[C@H](OC(C)=O)C[C@]2(C)CC[C@H]([C@H](C)C(=O)O)C[C@@H]12 2356460910 OJOSCHZULYOWHY-YLVYSCNESA-N 294.391 3.411 30 1 CGEF C[C@H]1CCCCN1C(=O)[C@]12CC[C@](C)(/C(=N\O)C1)C2(C)C 100483784 SJHUAJBYDXCEGC-TXFRHLCASA-N 292.423 3.434 30 1 CGEF O=c1cc(-c2ccsc2)oc2ccc(C#CCCO)cc12 61948111 OECJFPKIGVUDKW-UHFFFAOYSA-N 296.347 3.255 30 3 CGEF C=C1C[C@H](O)CC(C)(C)[C@@H]1CC[C@@H](C)CC(=O)O 2356480358 YPPJUADKLHXSSV-KGYLQXTDSA-N 254.370 3.231 30 1 CGEF CCC(C)(C)N/C(=N\O)c1cccnc1OCC(C)(C)C 72182204 JXPIHIRUNILZAR-UHFFFAOYSA-N 293.411 3.421 30 1 CGEF CCCCCCCCCCC(O)(CCO)CCO 43422637 KVFCCRCFNDCBBZ-UHFFFAOYSA-N 260.418 3.013 30 1 CGEF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c(C#N)c1)CC2=O 587486099 SNFMPDIPFFDEBE-MRXNPFEDSA-N 296.326 3.251 30 1 CGEF COC1=CC(=CC=Cc2ccccc2)C(O)=CC1=O 2356388442 FHRISBHMMPFILY-UHFFFAOYSA-N 254.285 3.181 30 1 CGEF O=[N+]([O-])c1ccc(/N=C/c2cc(F)ccc2O)cc1 64475132 TZKDSAJMRJBNSH-OVCLIPMQSA-N 260.224 3.190 30 1 CGEF C=C(C)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2[C@@H]1OC(C)=O 2356639596 VVQBDBJUDRAIIN-KCGLVANISA-N 276.376 3.446 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CC[C@@H](C(C)C)C[C@@]12OC(C)=O 2356791059 GIZKKCZWNXSGTP-LTIDMASMSA-N 280.408 3.462 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C[C@@H](OC)C=C(C)[C@@H]2C1 238759940 XIHUKVRRMANBAH-HOSILWTGSA-N 264.365 3.415 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)c2ncnn2c1 587912559 KOHZADHKRFIQKI-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF CCC[C@H](C)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C#N 587650314 JITSQXKSCJOYIH-JTQLQIEISA-N 290.388 3.347 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3cnccc3[nH]2)cc1 587965355 KLINIWVVYABNPU-VOTSOKGWSA-N 263.300 3.162 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnccc1C 587910220 PGGCJYFZLCTVEP-UHFFFAOYSA-N 257.720 3.452 30 1 CGEF CNc1c(F)cccc1-c1nc2cccc(C#N)c2[nH]1 587135458 BNRHIXNAHKAJLN-UHFFFAOYSA-N 266.279 3.282 30 1 CGEF CN1CCCC[C@@H]1/C=C1\C(=O)CCc2ccccc21 13554155 IKOISXUHUSCVOV-IZCBMXNHSA-N 255.361 3.070 30 1 CGEF C=CCc1c(O)ccc2cccc(CCNC(=O)CC)c12 13781769 WQEBNAQOYYUVMN-UHFFFAOYSA-N 283.371 3.343 30 1 CGEF COC(=O)C[C@H]1CCC(=O)/C1=C\CCc1ccccc1 1857772380 SDRFIDCHUMKWFS-WJQTUHTMSA-N 272.344 3.088 30 1 CGEF CCN(CC)CC[C@@]1(C)OC=C(c2ccccc2)C1=O 26289955 JUGAZHWPSRXJPG-QGZVFWFLSA-N 273.376 3.117 30 1 CGEF COc1ccc2c(c1)/C(=N\O)c1c-2cnc2ccccc12 64470271 BMHPBSHDFOHGDN-HTXNQAPBSA-N 276.295 3.450 30 1 CGEF CC[C@H](C)CCCCCC=CC#CC=COC[C@@H](O)CO 2356585420 POILPAKVYRBZLL-ROUUACIJSA-N 294.435 3.426 30 1 CGEF O/N=C(\NCC1CC1)c1ccccc1-c1ccccc1 72101200 LBWOFTSJUHMGLA-UHFFFAOYSA-N 266.344 3.489 30 1 CGEF C=CCc1cc(O)c(O)c(CN2CCC(C)CC2)c1 299860042 GJSCTPDRRYUCKP-UHFFFAOYSA-N 261.365 3.058 30 1 CGEF C#Cc1ccc(F)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587385150 MFYYAXUTPHRQLP-QGZVFWFLSA-N 295.313 3.404 30 1 CGEF C=C(C)CO[C@H]1CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587402906 IYTUETJOWMWUAN-DOTOQJQBSA-N 287.359 3.036 30 1 CGEF CC[C@]1(C)C[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586891041 QRSCJRMVDCMBJB-WPPNPWJKSA-N 260.728 3.387 30 1 CGEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)CC[C@@H]12 253680065 XENYZNVJFQEFDC-ARFHVFGLSA-N 290.359 3.092 30 1 CGEF Cc1oc2c(C#N)ccc(Cn3ccnc3)c2c1C 28637884 ACHBWPARVVWKQE-UHFFFAOYSA-N 251.289 3.166 30 1 CGEF C=CCN[C@@H](C)Cn1ccc2ccc3ncccc3c21 28568278 QEQBGMMNBYPMCR-ZDUSSCGKSA-N 265.360 3.354 30 1 CGEF CC(=NC1CCCCC1)c1c(O)n(C)c2ccccc2c1=O 2356842344 MNGZSMZKQWZKJK-UHFFFAOYSA-N 298.386 3.386 30 1 CGEF C=C(F)COc1ccc(Cl)cc1[C@@H]1C[C@H]1CN 299851233 BVVKVXCICFZOGC-GXSJLCMTSA-N 255.720 3.264 30 1 CGEF C=CC[C@@](C)(N)c1nc2c(Cl)c(Cl)cnc2[nH]1 587257824 OUKPPWSAWWFTEN-LLVKDONJSA-N 271.151 3.015 30 1 CGEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)o1 587912223 JALPUBMANRXBKN-UHFFFAOYSA-N 290.702 3.128 30 1 CGEF N#Cc1cc2nc(-c3cc(S)ccc3F)[nH]c2cc1C#N 587143025 SQDMWHVYZZPCAE-UHFFFAOYSA-N 294.314 3.401 30 1 CGEF CN(C)C[C@@H]1C[C@@H]1c1ccc2cc(C#N)ccc2c1 28960542 CUZLSPYEHKUVQH-DLBZAZTESA-N 250.345 3.377 30 1 CGEF C=CCOc1ccc(C(=O)Nc2cccc(CC)n2)cc1 96273380 XLHZZJXTKZUYOK-UHFFFAOYSA-N 282.343 3.461 30 1 CGEF Cc1nn(C)c(C)c1-c1[nH]c2cc(F)ccc2c1C#N 587635382 GRCIHAOITCTOTQ-UHFFFAOYSA-N 268.295 3.196 30 1 CGEF C#CCC1(c2nc3cccc(C(=O)O)c3[nH]2)CCCCC1 586878071 AWNKACXVHHLFBH-UHFFFAOYSA-N 282.343 3.486 30 1 CGEF N#Cc1c(-c2ccncc2)[nH]c2cc([N+](=O)[O-])ccc12 587649747 YWJOXTJBUCUSJO-UHFFFAOYSA-N 264.244 3.010 30 1 CGEF CC[C@H]1OCCC[C@H]1c1nc2ccc(C#N)cc2[nH]1 586911171 KTBARPCODIFVNB-BXUZGUMPSA-N 255.321 3.107 30 1 CGEF Cc1cnc2[nH]c([C@@H](C)Oc3ccc(C#N)cc3)nc2c1 587191883 SUNYVQXISZOHHG-LLVKDONJSA-N 278.315 3.278 30 1 CGEF O=C1C=CC(=O)c2c1ccc1c2c(O)nc2ccccc21 1772649388 NUWBFDGORDYYNP-UHFFFAOYSA-N 275.263 3.029 30 1 CGEF C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 100646491 VQEPEYAAGGUCSA-UIBBOPPKSA-N 268.360 3.113 30 1 CGEF C[C@@H]1CCCCN1C(=O)[C@]12CC[C@](C)(/C(=N\O)C1)C2(C)C 100483780 SJHUAJBYDXCEGC-GSLYJKKESA-N 292.423 3.434 30 1 CGEF CC=C(C)C(=O)[C@@H]1C[C@H]2C[C@@H](C(=O)C(C)=CC)[C@@H](C1)N2C 2356607530 LIXXIPLEGUWUFM-QKPAOTATSA-N 289.419 3.156 30 1 CGEF COC1=CC(=O)C2=C(C[C@@]3(C)CCC=C(C)[C@@H]3C2)C1=O 2356643858 JAAVCMIVHLOCJJ-SUMWQHHRSA-N 272.344 3.122 30 1 CGEF COC1=C(CC=C(C)C)C(=O)c2c(OC)cccc2C1=O 49110875 SAUVFHUGFKHXFV-UHFFFAOYSA-N 286.327 3.331 30 1 CGEF CCCCCCCCC/C=C1\C(=O)O[C@@](C)(OC)[C@@H]1O 49878409 HYRMWBVOZFMSIF-MMDYRICWSA-N 284.396 3.334 30 1 CGEF C=C[C@@H](O)C#CC#C/C=C\[C@H](O)CCCCCCCC 238781679 OOLOUZMPEFSKTD-CRKJHWTRSA-N 274.404 3.208 30 1 CGEF CCCc1ncc(C#Cc2cc(Cl)ccc2OC)[nH]1 587912190 IDIZBGXNHYVZKM-UHFFFAOYSA-N 274.751 3.424 30 1 CGEF N#Cc1ccc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1F 587143012 KAPFGSGLLHGEGD-UHFFFAOYSA-N 299.236 3.078 30 1 CGEF N#Cc1cccc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c12 587137253 WDQRERIQNDOPLK-UHFFFAOYSA-N 288.232 3.101 30 1 CGEF CCCCCCCCc1ccc2c(O)nc(O)nc2n1 587560325 ADXLJYFAVNCFDI-UHFFFAOYSA-N 275.352 3.339 30 1 CGEF CCC/C(O)=C1\C(=O)CCC\C1=N/CCCCCC(=O)O 1779851157 VVFDNAKPFLQKSL-JSHGDNENSA-N 295.379 3.438 30 1 CGEF O=C1CCC(=O)C1=C/C=C/c1ccc(Br)cc1 169322432 AVQODXPELAZIOZ-OWOJBTEDSA-N 291.144 3.321 30 1 CGEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(C)=O)=CC[C@H]12 2356454632 RGWSUHWHAXTWLZ-HZPDHXFCSA-N 290.359 3.094 30 1 CGEF O=C1C=CC(=Cc2c(-c3ccc(Cl)cc3)[nH]oc2=O)C=C1 100531850 ZWIUQXJARFWPRY-UHFFFAOYSA-N 299.713 3.367 30 3 CGEF CCCCCCC=CC=CC[C@H](O)[C@@H](C)NC(C)=O 2356730379 BVQKCVQOUIZCRQ-ZBFHGGJFSA-N 267.413 3.345 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cccs1)O2 587412130 HGGOMYVHBOVFRV-INIZCTEOSA-N 298.367 3.413 30 1 CGEF O=C1C2=C(C(=O)c3c1cnc1cc(F)ccc31)[C@H]1CC[C@H]2C1 1857604749 GTXJQHFPILTJRM-IUCAKERBSA-N 293.297 3.479 30 1 CGEF CC1=CC(OC2CCCCC2)=N/C(=C2/C=CC=CC2=O)N1 104034198 STWXXJOCFIRHLW-VKAVYKQESA-N 284.359 3.148 30 3 CGEF COc1ccc(/C(O)=C\C=N\c2ccccn2)cc1 102670050 OALPRZNBLKDJBS-UHECJYLPSA-N 254.289 3.392 30 1 CGEF C=C1C(=O)O[C@@H]2C/C(C)=C\[C@@H](C)C[C@@]3(C)O[C@H]3C[C@H]12 238764214 ALZAUQVBTYKTMB-VQGXSKHSSA-N 262.349 3.008 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(F)cncc1OC 587917849 STANAKFGXCXMOF-UHFFFAOYSA-N 291.709 3.291 30 1 CGEF N#Cc1cccc2nc([C@H](O)c3ccccc3Cl)[nH]c12 587057616 CIFVJAXYMDYWND-CQSZACIVSA-N 283.718 3.170 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2c(C)cnn2c1 587912265 DNGYTZZIWZFYCF-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)N)nc1 587908506 YSTFBYYRYMHJGL-LLVKDONJSA-N 286.762 3.163 30 1 CGEF COc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1Cl 587249606 OZMZZYGYIKYCEI-UHFFFAOYSA-N 298.733 3.346 30 1 CGEF C#CCC1(c2nc3c(Cl)ncnc3[nH]2)CCCCC1 586877584 FUMAAXIGDPDNDV-UHFFFAOYSA-N 274.755 3.232 30 1 CGEF CO/C(=N\N=C\c1cccc(Cl)c1)c1ccncc1 17220573 QBMOSBOVRRXVHY-CEKGWZEMSA-N 273.723 3.162 30 1 CGEF CC1=NOC(=O)[C@H]1/N=N/c1ccc(Br)c(C)c1 102958482 KMLTVXVRZISDRD-NJERVBSYSA-N 296.124 3.143 30 1 CGEF COc1cc(OC)c2c(c1)O/C(=C\c1ccccc1O)C2=O 53246838 ZKLQYIICZRTKTB-CHHVJCJISA-N 298.294 3.026 30 1 CGEF CO[C@H](C#N)[C@@H](Oc1ccccc1)c1ccccc1 2356705486 PTKOHRQVNUOROL-CVEARBPZSA-N 253.301 3.345 30 1 CGEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)CC[C@@H]12 2356728844 VXFNVIHVVVUWQL-OWCLPIDISA-N 290.359 3.092 30 1 CGEF C#CCOc1c(Cl)cc(/N=C/NOCC)cc1Cl 34071587 APTOPGHASXBOHO-UHFFFAOYSA-N 287.146 3.206 30 1 CGEF Cc1ccc(C(/C=C/c2ccccc2)=N\NC(N)=S)cc1 72118468 VPKCMZUUHKVTQG-GMPOYPNHSA-N 295.411 3.246 30 1 CGEF Cc1nn(-c2cc(Cl)cc(Cl)c2)cc1C#N 96938392 KVJHGVHLBZOJIP-UHFFFAOYSA-N 252.104 3.359 30 1 CGEF COc1c(O)ccc(/C=C\C(=O)c2ccccc2)c1O 238737421 NUJWXDJYMPFKHZ-CLFYSBASSA-N 270.284 3.003 30 1 CGEF Cc1ccnn1CCc1nc(-c2ccc(C#N)cc2)cs1 587921677 QMGIKXHZMINWMD-UHFFFAOYSA-N 294.383 3.429 30 1 CGEF NC1=C(Sc2ccccc2)C(=O)c2ccccc2C1=O 1763295 ZZIAKWNWNFDUEO-UHFFFAOYSA-N 281.336 3.028 30 1 CGEF C=C[C@@](C)(O)CCC=C(C)COC(=O)[C@H](C)CC 2356735035 QYTRSCHUUMFPIG-UKRRQHHQSA-N 254.370 3.239 30 1 CGEF COc1ccc(C2=CC(=O)c3c(OC)cccc3C2=O)cc1 71329684 QVAAUHZTXRUXBF-UHFFFAOYSA-N 294.306 3.166 30 1 CGEF COc1ccc2c(c1C#N)CCc1cc(C(=O)O)sc1-2 653700778 HFLNWKDUCUGXGX-UHFFFAOYSA-N 285.324 3.092 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]cnc2c1 587910358 WYVPGOWOTHMUKQ-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF COc1ccc(C#Cc2cc(Cl)ccc2OC)cc1O 587902061 HMFIWHYZWFRRGX-UHFFFAOYSA-N 288.730 3.463 30 1 CGEF CC(=O)/C=C/c1ccc(OCCCc2c[nH]cn2)cc1 13814587 PMGWKOPQHJHIBT-SNAWJCMRSA-N 270.332 3.024 30 1 CGEF O=C(O)c1ccc(N/N=C\c2ccc(F)c(F)c2)cc1 15973748 JDGYZILWXTYKAN-IUXPMGMMSA-N 276.242 3.109 30 1 CGEF CO[C@H]1CCCCCCCCC[C@@H](C)NC(=O)/C=C\C1=O 169294242 WTZGXYGZXSUMKU-QFZKEODISA-N 295.423 3.156 30 1 CGEF Nc1ccccc1N/C=C\C(=O)C(Cl)(Cl)Cl 5596703 UTHZONLZLHHUPR-WAYWQWQTSA-N 279.554 3.134 30 1 CGEF CCN(CC)CC#C[C@](O)(c1ccccc1)c1cccs1 2469761 SXVKTKWFUYPPRC-SFHVURJKSA-N 299.439 3.329 30 1 CGEF CN(C)C[C@H]1C[C@H]1c1ccc2cc(C#N)ccc2c1 28960556 CUZLSPYEHKUVQH-SJORKVTESA-N 250.345 3.377 30 1 CGEF CC=CCCC[C@@H](C)C(=O)C1=C(O)C(=CC)N(C)C1=O 2356596507 MOKIQVYWTLVJCE-LLVKDONJSA-N 277.364 3.126 30 1 CGEF CCSC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 73071887 IVDZXIBMFKZXNN-VOTSOKGWSA-N 282.361 3.005 30 1 CGEF CC(C)=N/N=C1\SCC(=O)N1Cc1cccc(Cl)c1 653864138 KKNUGDBGURNHPL-SSZFMOIBSA-N 295.795 3.167 30 1 CGEF COc1nccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c12 587189149 YRDUTPUSYMIAIR-SNVBAGLBSA-N 278.315 3.261 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CO)c1 587915916 VXOGVLFMIUVQGX-UHFFFAOYSA-N 290.721 3.380 30 1 CGEF CN(/C=C/c1ccccc1)C(=O)[C@H]1O[C@@H]1c1ccccc1 14592882 SZEAIHVOVOPANP-DCVVVBLRSA-N 279.339 3.256 30 1 CGEF endogenous,in-man c1coc([C@@H]2CN/C(=N/c3ccc4c(c3)CCCC4)N2)c1 169329628 VMEZKUGYUZUOOW-HNNXBMFYSA-N 281.359 3.080 30 1 CGEF N/C(=N\C12CC3CC(CC(C3)C1)C2)Nc1ccc(O)cc1 29544208 MSTAEUUYSNEQPB-UHFFFAOYSA-N 285.391 3.088 30 1 CGEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C[C@H](OC(C)=O)[C@@H]12 101704807 UPNVKIZABMRHNR-LFLWPQTJSA-N 290.359 3.092 30 1 CGEF biogenic,in-vitro CCC/C=C/C/C=C/C=C/C=N/NS(=O)(=O)C(C)C 73199476 KVXTZZALAMTDAX-NAFCREQCSA-N 284.425 3.159 30 1 CGEF Cc1cc(C#Cc2cn(-c3ccc(F)cc3)c(C)n2)ccn1 82152546 SAXJBNCVBXKLBA-UHFFFAOYSA-N 291.329 3.423 30 1 CGEF C#CC[n+]1c(C#C[Si](C)(C)C)sc2ccccc21 196684827 JQTBHHYSNKXODH-UHFFFAOYSA-N 270.453 3.051 30 1 CGEF O=C(/C=C/c1cc(F)c(O)c(Cl)c1)c1ccncc1 653861738 MOHFISQYIYDBCH-OWOJBTEDSA-N 277.682 3.476 30 1 CGEF O=c1cc(OC/C(=N\O)c2ccccc2)c2ccccc2o1 653790194 OCXLDCKPUIAJKQ-NBVRZTHBSA-N 295.294 3.050 30 1 CGEF N#C[C@H]1CSC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587537612 ITHRUSMZQVUCEE-YVEFUNNKSA-N 299.395 3.156 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC(C)(C)S)O2 587408511 CGVVOUOGSFFFEY-HNNXBMFYSA-N 279.405 3.400 30 1 CGEF Cc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1C#N 587187189 DAZZHRJJNNXBON-UHFFFAOYSA-N 293.717 3.330 30 1 CGEF CC(C)(C)Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C#N 587650657 PZQBTCRLYWQQSR-UHFFFAOYSA-N 290.388 3.032 30 1 CGEF COC1=CC=C/C(=C\Nc2cc(C)cc(C)c2)C1=O 104034957 KKUURFNDVXRPNE-JLHYYAGUSA-N 255.317 3.268 30 3 CGEF CC=C(COC(C)=O)C[C@H](S)CCC[C@H]1C=CCO1 2356508608 KBQXAOYPWFELJJ-LSDHHAIUSA-N 284.421 3.310 30 1 CGEF C=CC(C)(C)[C@@H](C(=O)/C=C(\O)c1ccccc1)C(=O)OC 198713877 LMDDTBBMVTYWJQ-HVCHUGMYSA-N 288.343 3.156 30 1 CGEF C=C[C@H](O)/C=C/C#C[C@H](O)/C=C/CCCCCCC 85831966 LCHMNLCUPRABCV-ANTXAVDMSA-N 262.393 3.371 30 1 CGEF endogenous,in-man O=C(CCCCCCC(=O)Nc1cccc(Cl)c1)NO 49067097 DIYOEBIJUZFQBU-UHFFFAOYSA-N 298.770 3.125 30 1 CGEF COc1ccc2c(NN=Cc3ccncc3)ccnc2c1 299812892 KPKNQAMNJYAWRT-UHFFFAOYSA-N 278.315 3.084 30 1 CGEF CC#Cc1nc2cc(Br)cc(Cl)c2[nH]1 587953888 VKIMBVGUTZYJHM-UHFFFAOYSA-N 269.529 3.350 30 1 CGEF CC(=O)C1=C(C)N=C(C)[C@@H](C(C)=O)[C@H]1c1cccs1 169689372 JFXHIEJFYFHCNP-DZGCQCFKSA-N 275.373 3.374 30 1 CGEF N#Cc1ccc(C2OC[C@@H]3CC=CC[C@H]3CO2)cc1 1629201 CMALIMURPNBRHI-GJZGRUSLSA-N 255.317 3.186 30 1 CGEF CC(C)(C)[C@@H](C#N)C(=O)Nc1ccc(Cl)cc1 103180913 IHLKPQWUVQDHKR-NSHDSACASA-N 250.729 3.464 30 1 CGEF CCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O 137327510 SJTAGLUUEBGSBO-OKFGHLOFSA-N 284.396 3.176 30 1 CGEF Cc1cc(C)c2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2 140999897 DJHRGLWVHIZNHI-PEZBUJJGSA-N 290.322 3.275 30 1 CGEF C=C[C@@H]1Cc2nc(C)nc(N(C)c3ccc(OC)cc3)c2C1 96934253 FWSVVXHADICGCY-ZDUSSCGKSA-N 295.386 3.462 30 1 CGEF Cc1ccc2[nH]c(=O)c(/C=N/c3ccc(O)cc3)cc2c1 95596026 MULOETXXTOIRTG-VCHYOVAHSA-N 278.311 3.293 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)cn1 587913254 LRIWEKDWCZRRLL-UHFFFAOYSA-N 268.703 3.015 30 1 CGEF O=C(/C=C\Nc1ccccc1O)C(Cl)(Cl)Cl 5596704 CDYPCWQTHVEJGN-WAYWQWQTSA-N 280.538 3.257 30 1 CGEF C=C(CC)C(=O)c1ccc(O[C@@H](C)C(=O)O)cc1Cl 28713755 ZQLRQLBQOFRMFS-VIFPVBQESA-N 282.723 3.341 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C)cc1OC 587907661 FDCHLBMJRYFPRE-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF Cc1ccoc1-c1[nH]c2c(C(=O)O)cccc2c1C#N 587637402 CJFZEZKZOUXXHP-UHFFFAOYSA-N 266.256 3.306 30 1 CGEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@@H]1C 3644577 XFETUZOSYZRHMX-XPTSAGLGSA-N 293.750 3.034 30 1 CGEF Cn1cc(-c2ccc3c(c2)C(C)(C)OC(=O)N3)cc1C#N 26272578 CMBBFWANSALAAB-UHFFFAOYSA-N 281.315 3.361 30 1 CGEF C=C1[C@@H]2[C@@H](OC)[C@H](C[C@H]2CO)[C@]1(C)C1CCCC1 2356744478 KBNZFLDEVJFKIR-YDMUCJKGSA-N 250.382 3.012 30 1 CGEF N#Cc1ccc(-c2nnc(-c3ccc4nc[nH]c4c3)o2)cc1 1911579113 HMSKJNDEQQKQCB-UHFFFAOYSA-N 287.282 3.152 30 1 CGEF C[C@H]1C[C@@H](O)c2ccc(-c3ccc(C#N)n3C)cc21 45261655 JQJZUJOSCOJKOM-MGPLVRAMSA-N 252.317 3.104 30 1 CGEF CC[C@@H]1OCCC[C@@H]1c1nc2cccc(C#N)c2[nH]1 586913980 SWLGEILPOXMFMY-AAEUAGOBSA-N 255.321 3.107 30 1 CGEF COc1ccc(Cl)cc1C#Cc1sccc1CN 587919093 RRHBUUUARUQMHK-UHFFFAOYSA-N 277.776 3.269 30 1 CGEF N#Cc1c(N2CC[C@H]3CCCC[C@@H]3C2)[nH]c2cccnc12 13490329 DUWJBFMBUZVNMB-CHWSQXEVSA-N 280.375 3.451 30 1 CGEF O=C1C2=C(C(=O)c3c1cnc1c(F)cccc31)[C@H]1CC[C@H]2C1 1857581195 RLOPYHOGDRDTTR-IUCAKERBSA-N 293.297 3.479 30 1 CGEF CC(=O)O[C@@H](O)CCCCCCCCCC=C[C@H]1CO1 2356403839 VWHHDOFVXDNXAT-JKSUJKDBSA-N 284.396 3.334 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@H]3CO[C@]32C1 2356613217 DHHWANTTZXTHDK-PAPYEOQZSA-N 250.338 3.003 30 1 CGEF O=C1/C(=C/c2ccncc2)CSC/C1=C\c1ccncc1 84729206 WTHAJLWQPDJAQG-KAVGSWPWSA-N 294.379 3.260 30 1 CGEF Cc1ccc(/C=C/C(=O)c2ccc(O)c(O)c2O)s1 40410107 XSYDHOQAJRPEKW-GQCTYLIASA-N 276.313 3.069 30 1 CGEF C=C(C(=O)O)[C@H]1CC[C@@]2(C)CC[C@H]3O[C@@]3(C)[C@@H]2C1 238764228 YAZOQWOBQZOSEM-HPYVJYLESA-N 250.338 3.001 30 1 CGEF C=C1CC[C@H]2[C@@H](C1)C(=C(C)C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]2C 238766963 PFKNLBOUOCTPPW-RYECPLHJSA-N 278.392 3.238 30 1 CGEF C#CCOc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 587563927 MCRNFHRMLOYNJZ-UHFFFAOYSA-N 293.282 3.150 30 1 CGEF CCOc1noc(C)c1C#Cc1cc(Cl)ccc1OC 587903307 CBDYDHUYOKATSX-UHFFFAOYSA-N 291.734 3.444 30 1 CGEF CC(NNc1nc(C(C)(C)C)cs1)=C1C=CC(=O)C=C1 13130397 ZYLWDOKDUBSZGC-UHFFFAOYSA-N 289.404 3.326 30 3 CGEF COn1cc(CN=C(SC)SC)c2ccccc21 14589432 GQIAOJZSWXEICD-UHFFFAOYSA-N 280.418 3.282 30 1 CGEF endogenous,in-man C=C1CC[C@H](O)[C@]2(C)CC[C@@H](CC(C)(C)OC(C)=O)[C@H]12 2356552884 GQZSYQVVFUYFMG-JKQORVJESA-N 280.408 3.462 30 1 CGEF C=CCOC(=O)c1c2c3cccc4cccc(c-2nc1=O)c43 71280818 CGJSZRHNKLUWIE-UHFFFAOYSA-N 289.290 3.071 30 1 CGEF CCCCCCCS(=O)(=O)c1ccccc1OC(C)=O 43989984 GKZKFVSWDQOAGV-UHFFFAOYSA-N 298.404 3.356 30 1 CGEF CC(=O)O[C@@H]1c2c(C)coc2C[C@]23O[C@H]2CC[C@H](C)[C@@]13C 238776229 ZBRWDPDQQXUCAT-NCXNVXSHSA-N 290.359 3.322 30 1 CGEF COc1cc2nc(-c3cnc(C#N)s3)[nH]c2cc1Cl 587022066 UYTJRIFSNHUIMY-UHFFFAOYSA-N 290.735 3.220 30 1 CGEF N#Cc1cccc2nc(-c3cc(F)cc(F)c3O)[nH]c12 587134678 UVMRGEKHAAVAEM-UHFFFAOYSA-N 271.226 3.085 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C#N)cs1)O2 587411740 VGJASQOURRMDNV-ZDUSSCGKSA-N 284.340 3.217 30 1 CGEF C=C[C@H]1CC[C@H](O)[C@@H](N(C)C(=S)Nc2ccccc2)C1 4116765 DJHLMCRMGSKBHE-QEJZJMRPSA-N 290.432 3.031 30 1 CGEF CO[C@@H](C#N)[C@@H](Oc1ccccc1)c1ccccc1 2356705487 PTKOHRQVNUOROL-HOTGVXAUSA-N 253.301 3.345 30 1 CGEF C=CCCN1C[C@@H]2CN(CCCC)C[C@H](C1)C2(C)C 26982563 HLZQAMFZGIEQSJ-IYBDPMFKSA-N 264.457 3.252 30 1 CGEF C=C1CCCC(C)(C)[C@H]1C[C@H](O)C(C)=CC(=O)O 2356848068 PCFIOAAUTRUKGX-STQMWFEESA-N 252.354 3.151 30 1 CGEF CN1C[C@H](CC#N)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 1254 LBMFWYCMCHRLBU-DJSGYFEHSA-N 265.360 3.042 30 1 CGEF biogenic Fc1cccc(/C=N/N=c2\cc[nH]c3ccccc23)c1 45229222 YUQLTJWAQQMLCY-YBFXNURJSA-N 265.291 3.242 30 1 CGEF CCCCCCC/C=C\CC#CC#CC(=O)CCO 238739471 RPEMWJNKCDMNGA-HJWRWDBZSA-N 260.377 3.252 30 1 CGEF CN(C)CC/N=C1/CC(C)(C)c2cc(Cl)ccc2N1 96908096 QUOHZMPLEAMKNV-UHFFFAOYSA-N 279.815 3.393 30 1 CGEF CC(C)=CCC/C(C)=C\c1nc2nc(C#N)c(C#N)nc2[nH]1 587967850 MXLNWQBTXLEDOR-XFFZJAGNSA-N 292.346 3.246 30 1 CGEF N#Cc1cccc(Sc2cccc(N)c2C#N)c1 5933129 LZFWQHZSIBNMAA-UHFFFAOYSA-N 251.314 3.163 30 1 CGEF in-vivo C=C(C)c1ccc([C@H]2C[C@@H]3CC[C@H](N3)[C@@H]2C(=O)OC)cc1 100779707 FIISMIHWBCMEDD-VVLHAWIVSA-N 285.387 3.117 30 1 CGEF CCCCc1cc2c(=O)n3cc(C#N)ccc3nc2s1 27989939 QRJXPEFYPSTXKW-UHFFFAOYSA-N 283.356 3.123 30 1 CGEF C=C(C)OC(=O)N(C(=O)OC(=C)C)c1onc2c1CCC2 28332351 SZBXWNKAJJHJFB-UHFFFAOYSA-N 292.291 3.310 30 1 CGEF O=C(C=Cc1ccccc1)OC[C@H]1O[C@H]1c1ccccc1 2356550195 CKSXREGEQBDBQM-AEFFLSMTSA-N 280.323 3.383 30 1 CGEF C=C1C(=O)O[C@@H]2CC=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H]12 2356760966 WBXCBWCVTWFGDG-BZUAXINKSA-N 290.359 3.092 30 1 CGEF C=C1CC[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1COC(C)=O 238786985 IPVLWMYVEOQNBP-QBYUYEEZSA-N 280.408 3.319 30 1 CGEF CC(=NNC(=N)N)c1ccc2c(ccc3ccccc32)c1 253684878 RYDIDEXBAJOGMJ-UHFFFAOYSA-N 276.343 3.200 30 1 CGEF COc1ccc2c(NN=Cc3ccccn3)ccnc2c1 253678032 PONYFZOBEMIHEE-UHFFFAOYSA-N 278.315 3.084 30 1 CGEF CCOC(=O)/C(C=Nc1ccccc1Cl)=C(\O)OCC 299849943 ZIZDXNWNQMTMPE-RUORAUPOSA-N 297.738 3.412 30 1 CGEF N#Cc1cccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c1 587647111 QEUCRXLJTCEVGZ-UHFFFAOYSA-N 288.266 3.486 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccn2cncc2c1 587912124 BAXWWHXQQSMHNB-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncccc1C#N 587913429 UOQAYQKSCDBQLL-UHFFFAOYSA-N 268.703 3.015 30 1 CGEF N#Cc1cccc2nc(-c3csc4c3CCOC4)[nH]c12 587032104 PINMWUNGKDNOJH-UHFFFAOYSA-N 281.340 3.236 30 1 CGEF Cc1c(O)c(C)c(O)c(C(=O)/C=C/c2ccccc2)c1O 14779985 GOQDNYNXBMUBPA-CMDGGOBGSA-N 284.311 3.316 30 1 CGEF biogenic,in-vitro C=CCc1ccccc1OC[C@H](O)CN(C(C)C)C(C)C 2477686 VQDZTASMHXQHTQ-QGZVFWFLSA-N 291.435 3.274 30 3 CGEF CO/N=C(\C)CCN1CCCCc2nc(C)c(C)cc21 3965228 ZMCQWPHHTJLWQW-QGOAFFKASA-N 275.396 3.254 30 1 CGEF CCC[C@@H](O)C=CC=CC#CC=C[C@H](CC)OC(C)=O 2356537395 QUJPNYSVSVOAMS-SJORKVTESA-N 276.376 3.161 30 1 CGEF CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@@H](C)CCCC1(C)C 2356795146 IJHWJCCEJGPWCM-APPDUMDISA-N 274.360 3.344 30 1 CGEF COc1cncc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c12 587188710 UZFJUSUXMPLRHU-SNVBAGLBSA-N 278.315 3.261 30 1 CGEF C=CC(C)(C)c1nc2ccc(Br)nc2[nH]1 587954233 KBCICERLGWSXTQ-UHFFFAOYSA-N 266.142 3.184 30 1 CGEF O=C1C=C(c2ccccc2)C(=O)C(O)=C1c1ccccc1 14448985 GXMJKXBNCXNACS-UHFFFAOYSA-N 276.291 3.191 30 1 CGEF CC1(C)C=CCC(C(=O)O)=CCC[C@@]2(C)O[C@@H]2C1 2356608559 BPOCNJAJEFEHFQ-IUODEOHRSA-N 250.338 3.311 30 1 CGEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@H](OC(C)=O)[C@H]12 33831404 ORJVLIMAQARNOU-RZGPYFJGSA-N 290.359 3.092 30 1 CGEF in-vitro O=C(O)CCc1ccc(C#Cc2ccnc(Cl)c2)cc1 72117999 DSHVYEATTQFIOQ-UHFFFAOYSA-N 285.730 3.152 30 1 CGEF CC[C@@H](C)CNc1cnc2c3c(ccnc13)C=C(OC)C2=O 299822288 PMJBMJOXTUFZIA-SNVBAGLBSA-N 297.358 3.271 30 1 CGEF COc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1C 587249446 LWUGISXWFXVMDU-UHFFFAOYSA-N 278.315 3.001 30 1 CGEF N#Cc1cccc2nc([C@@H](O)c3ccccc3Cl)[nH]c12 587057614 CIFVJAXYMDYWND-AWEZNQCLSA-N 283.718 3.170 30 1 CGEF C#CCCCCCCCCC/C=C1\C(=O)O[C@@H](C)[C@@H]1O 15146338 ZOHSBTYPSYCTIC-MSQWFZJVSA-N 278.392 3.363 30 1 CGEF Cc1sc(N/C=C2\C=CC=CC2=O)c(C#N)c1C 104034987 KHZHZHGQGZEXHU-DHZHZOJOSA-N 256.330 3.228 30 3 CGEF CN(C)C[C@@H]1C[C@H]1c1cccc2c(C#N)cccc12 28960388 QDLBXJOPGVUQLI-SUMWQHHRSA-N 250.345 3.377 30 1 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)CCC[C@]2(C)O 35286102 JBKICUUTJUTNKV-KRWDZBQOSA-N 266.344 3.108 30 1 CGEF CN(C)c1ccc(/C=C2\C(=O)ON=C2c2cccs2)cc1 34800383 CVYZDBFHEACEDM-RAXLEYEMSA-N 298.367 3.159 30 1 CGEF O/N=C/c1ccc[n+](Cc2csc3ccccc23)c1 45253271 ANKHMSLCQPOCSC-LZYBPNLTSA-O 269.349 3.045 30 1 CGEF CC1(C)C=CC(=O)C(C(=O)/C=C/c2ccccc2)=C1O 238769389 BTMSZSUTMKSUKV-CMDGGOBGSA-N 268.312 3.246 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(C)cc(Br)c2[nH]1 587257643 ILRCMHRJNCLMDL-CYBMUJFWSA-N 294.196 3.384 30 1 CGEF COc1ccc(Cl)cc1C#Cc1csc(C#N)n1 587920986 RIFMIMDDDKPNCW-UHFFFAOYSA-N 274.732 3.077 30 1 CGEF C(#CCN1CCCCC1)CCC1SCCCS1 13821687 OEPPYMACGOOCIJ-UHFFFAOYSA-N 269.479 3.452 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)[C@H]1CC=Nc2ccccc21 2356432748 KZSGJHYBMKOXRP-YSYIFYARSA-N 296.414 3.134 30 1 CGEF C/C(C#Cc1ccc(C)cc1)=C\CO/N=C1/CN2CC[C@@H]1C2 27711759 XUFIACFPXOFBTM-PJQNECTISA-N 294.398 3.001 30 1 CGEF C/C(C#Cc1ccc(C)cc1)=C/CO/N=C1/CN2CC[C@H]1C2 27711773 XUFIACFPXOFBTM-LBSITPTLSA-N 294.398 3.001 30 1 CGEF CC(=O)O[C@@H]1C[C@@]2(C)C[C@@H]([C@]13CO3)[C@@]1(C)CCC[C@@]21C 2356546819 RPIPUNFNXUXZEF-FFWIBEFTSA-N 278.392 3.314 30 1 CGEF CN(C)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)cc1 72127819 ZNMUKBZFPZWIBB-UHFFFAOYSA-N 290.322 3.398 30 1 CGEF C(#Cc1ccccn1)c1ccc2nnc(-c3ccccc3)n2c1 74387395 TXHBYWYTPMJLNO-UHFFFAOYSA-N 296.333 3.191 30 1 CGEF Cc1ccc(C[C@H](C)NC[C@H](O)c2cccc(C#N)c2)cc1 45195483 NNXOJWKUNVHHHV-KXBFYZLASA-N 294.398 3.121 30 1 CGEF CCC#CCOC(=O)c1coc(-c2ccccc2C)n1 82075036 KBWDKYDCSCVKJB-UHFFFAOYSA-N 269.300 3.220 30 1 CGEF COc1ccc(F)c(C#Cc2cc(Cl)ccc2OC)n1 587916103 CEPVSZFHCJSOOV-UHFFFAOYSA-N 291.709 3.291 30 1 CGEF CC(C)Oc1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2c1 587249957 QHFROOMZXQAQOD-UHFFFAOYSA-N 292.342 3.471 30 1 CGEF C=C[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818806 KAGSLGCVEHXMJA-XCBNKYQSSA-N 270.145 3.350 30 1 CGEF CN1[C@H]2CC[C@@H]1CC(=NNc1ccccc1Cl)C2 169321976 YCMFBQUCLYQVCJ-TXEJJXNPSA-N 263.772 3.365 30 1 CGEF C#CC[C@H](OCN1C=CN(C)C1=CN=O)c1ccccc1 1857579267 SYRSTAYGZKMMTN-HNNXBMFYSA-N 283.331 3.009 30 1 CGEF CCCCCCCCCOC(=O)NC(=O)c1csnn1 103214871 COTYNDPAMIZJDQ-UHFFFAOYSA-N 299.396 3.155 30 1 CGEF CCCCC(=O)C=CC=CC#CC#CCCCCO 2356576321 WGGYCWCAWWQRAZ-UHFFFAOYSA-N 258.361 3.028 30 1 CGEF Cc1ccc(C#Cc2cc(Br)cc(C#N)c2)nc1 71296157 GAHUZWOAZDHGDG-UHFFFAOYSA-N 297.155 3.424 30 1 CGEF CN(O)C(=O)/C=C/c1ccc2c(c1)Nc1ccccc1O2 36222756 TZFULZHQWFXYCG-VQHVLOKHSA-N 282.299 3.397 30 1 CGEF C[Si](C)(C)C[C@@](C#N)(Cn1cncn1)c1ccccc1 195985188 FIAGJDREMBNXKZ-OAHLLOKOSA-N 284.439 3.078 30 1 CGEF C=C[C@H](C[C@H](O)c1ccc(O)cc1)c1cccc(O)c1 84671215 IZDZWGKGUFAUTJ-PXAZEXFGSA-N 270.328 3.491 30 1 CGEF N#Cc1cccc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c12 587159992 AWODMXHXNJJKIR-UHFFFAOYSA-N 282.234 3.149 30 1 CGEF Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccc(O)cc2)nc1C 1857582254 ORIOMDMQNDUXBV-GOKBKIRCSA-N 294.354 3.403 30 1 CGEF CC1CCN(Cc2c(C#N)c3ccccc3n2C)CC1 806682 QPRAWRACYHQMTB-UHFFFAOYSA-N 267.376 3.282 30 3 CGEF C=C1CCC(=O)C(COC(C)=O)=CC[C@H]2[C@@H]1CC2(C)C 2356440213 SASAQHVEABIIIW-CABCVRRESA-N 276.376 3.447 30 1 CGEF Oc1ccc(C#CC=CCc2ccc(O)cc2)cc1 2356392233 VFYAUJREPNTMRS-UHFFFAOYSA-N 250.297 3.248 30 1 CGEF C=CCN(CC=C)C(=S)N/N=C(/C)c1ccc(F)cc1 103204338 FPGPXGHZWKLMFE-ATVHPVEESA-N 291.395 3.098 30 1 CGEF C=C1C=Cc2cc3cc(C)c(O)c(OC)c3cc2[C@H]1O 2356594942 MTBFWYXTNXMRNE-HNNXBMFYSA-N 268.312 3.479 30 1 CGEF N[C@@H](CS)CNc1cccc(Oc2ccccc2)c1 28765041 GQHHCMNBUWPOJU-GFCCVEGCSA-N 274.389 3.148 30 1 CGEF CC(C)=CCOc1cc(Nc2nccc(N)n2)ccc1C#N 35010622 USPJPMPJEQXVBT-UHFFFAOYSA-N 295.346 3.019 30 1 CGEF CCCCCCCC(=O)c1c(O)cc(C)oc1=O 42764439 LKDILUBAHONBOL-UHFFFAOYSA-N 252.310 3.197 30 1 CGEF O=C1C2=C(O[C@@H](c3ccccc3)C2)C(=O)c2ccccc21 40584423 ONVBHTYYVYXDIS-OAHLLOKOSA-N 276.291 3.481 30 1 CGEF COc1ccc(Cl)cc1C#Cc1n[nH]c2ccncc12 587912003 BMNYRVBPUDPJFV-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF COc1ccc(Cl)cc1C#Cc1occc1C=O 587912344 MAXCCZNCOYSLOI-UHFFFAOYSA-N 260.676 3.154 30 1 CGEF CCCCCCOc1ccc(C(=O)N(C)O)cc1 5579241 YZLFSTNYDDARRX-UHFFFAOYSA-N 251.326 3.107 30 1 CGEF C=CC(C)(C)c1c(OC)cc(OC)c2ccc(=O)oc12 14657628 DNBDXDMBMXOOJS-UHFFFAOYSA-N 274.316 3.274 30 1 CGEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@H]1COC(C)=O 2356439214 IPVLWMYVEOQNBP-MPTYRVRUSA-N 280.408 3.319 30 1 CGEF O=C1ON=C(c2cccs2)/C1=C/c1cccs1 34800381 FLMCFQOBURFIRH-CLFYSBASSA-N 261.327 3.154 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc(C(C)=O)c1 587905318 QJLLVIBCYMAPJG-UHFFFAOYSA-N 285.730 3.346 30 1 CGEF CCCC[C@H]1OCc2c(/C=C/C(C)=O)cnc(C)c2O1 1857648054 IXAAQFLMWUAJRT-KIUWMYQTSA-N 275.348 3.418 30 1 CGEF CCOC(=O)C[C@@H]1CCC(=O)/C1=C\c1ccccc1 1857650063 XCLAVMDEUPMUDB-ODUNQGDFSA-N 258.317 3.002 30 1 CGEF CC(=O)N[C@@H]1CC/C(C)=C\CC(C)(C)/C=C/C(=O)[C@@H]1C 169369635 CKYJUKSJPFBGFM-UAWVIJKQSA-N 277.408 3.409 30 1 CGEF C=CCc1ccc(O)c(-c2cc(C(=O)[C@@H](C)O)ccc2O)c1 205498738 DMYNYFAASXOKQM-LLVKDONJSA-N 298.338 3.057 30 1 CGEF C/N=C(\S)[C@]1(c2cc(C)ccn2)CCCS1 26736544 SLBHDSBIKHBWPR-GFCCVEGCSA-N 252.408 3.070 30 1 CGEF C=CC[n+]1ccn(Cc2cc3ccccc3o2)c1C 96930231 FUMFVFLTMHDQCG-UHFFFAOYSA-N 253.325 3.065 30 1 CGEF Cc1cc(C#Cc2cn(-c3ccccc3)c(C)n2)ccn1 299861690 IPOQOYGPOKMCMV-UHFFFAOYSA-N 273.339 3.284 30 1 CGEF CCCC/C(=N\C#N)N(C)Cc1ccc(Cl)nc1 103180791 XIMAVZOSPGNLKM-GHRIWEEISA-N 264.760 3.237 30 1 CGEF C=CCN1[C@H]2CCC[C@@](c3cccc(O)c3)(C2)[C@@H]1C 101145829 YKUCFLVISZHRDC-JLJPHGGASA-N 257.377 3.463 30 1 CGEF C#C[C@H](C)N[C@H]1CCc2ccc(SC(=O)N(C)C)cc21 27563592 YFDSCOBTZXZXEN-NHYWBVRUSA-N 288.416 3.059 30 1 CGEF CC(=O)O[C@@H]1C=C[C@@H]2C(=C(C)C)C(=O)C[C@H](C)[C@H]2C1 2356706249 ZMCNWMPFCQPPSR-AHLTXXRQSA-N 262.349 3.056 30 1 CGEF CCCCCCCc1c(C#N)c(SC)[nH]c(=N)c1C#N 621430374 RPNNMYZPALKKNJ-UHFFFAOYSA-N 288.420 3.472 30 1 CGEF COc1cccc2c1C(=O)C=C(Oc1ccc(C)cc1)C2=O 473109850 TZQXOUCVVSZTRM-UHFFFAOYSA-N 294.306 3.346 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(O)cc1 587908221 WLOMKVRBYFWIDT-UHFFFAOYSA-N 258.704 3.454 30 1 CGEF [N-]=[N+]=Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587553102 FMTKOMYMCVULOQ-UHFFFAOYSA-N 280.247 3.045 30 1 CGEF O=C(NO)c1ccc(CCc2cccc3cccnc23)cc1 1772627330 HKFVJNSEFXUVJN-UHFFFAOYSA-N 292.338 3.139 30 1 CGEF COc1ccc2oc(=O)cc(-c3cccc(C#N)c3)c2c1 1772656787 XBOVEUUGQDKWDU-UHFFFAOYSA-N 277.279 3.340 30 1 CGEF CC1=C(O)[C@](C)(Cc2cc(F)cc(F)c2)SC1=O 13553940 CDLTYAHCAQUVCK-ZDUSSCGKSA-N 270.300 3.371 30 1 CGEF C=C[C@@H](c1ccccc1)[C@H]1C(=O)CC2(CCCC2)OC1=O 13760357 XOYHXRXUIIUSDD-HOCLYGCPSA-N 284.355 3.401 30 1 CGEF Cc1cccc(C)c1NC(=O)/N=C1\CC[C@@H](C)N1C 169315085 ZMRXHCWGDDGDRQ-SIOXIVGBSA-N 259.353 3.348 30 1 CGEF COc1cc(-c2ccccc2)nc(/C=N\O)c1SC 102084006 ZUUILEHAHVINQF-DHDCSXOGSA-N 274.345 3.287 30 1 CGEF CCO[P@@](=O)(NC(C)C)Oc1ccc(C)cc1C#N 102904730 XPIVHHVXCWIFPW-IBGZPJMESA-N 282.280 3.388 30 1 CGEF CC=CC1=C(C)C2=CC(=O)[C@@](C)(CC)[C@@H](O)C2=CO1 2356448136 QBKGXFXFUVDEMN-JKSUJKDBSA-N 260.333 3.037 30 1 CGEF CC(C)COc1ncccc1/C(=N/O)NC1CCCCC1 72184745 QPVBCCPZLNLHLZ-UHFFFAOYSA-N 291.395 3.175 30 1 CGEF C[n+]1ccc([C@@H]2O[C@@H]2c2ccccc2)c2ccccc21 45369627 OWKKQJKVOOETRD-MSOLQXFVSA-N 262.332 3.477 30 1 CGEF Nc1ccccc1-c1ccc(/C=C/C(=O)NO)c(Cl)c1 84756973 GZUGTFVRQWPYIR-BQYQJAHWSA-N 288.734 3.108 30 1 CGEF CCC#CCOC(=O)c1coc(-c2ccc(C)cc2)n1 82075006 ZOWXNLSNQYMYOO-UHFFFAOYSA-N 269.300 3.220 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nc(C#N)ccc1F 587916793 RSCMVQBDSABIPM-UHFFFAOYSA-N 286.693 3.154 30 1 CGEF C=C(C)CC[C@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963031861 OWQAAAVLMBQFSP-ACJLOTCBSA-N 284.403 3.311 30 1 CGEF CC#CC#CC#C/C=C/C=C/CCOC(=O)CC(C)C 14771592 QPMWCIRLSHRMBY-AQASXUMVSA-N 268.356 3.108 30 1 CGEF C#CCN(C)CCCOc1cccc(Cl)c1Cl 13826753 AOKGVPWGEMTIAG-UHFFFAOYSA-N 272.175 3.327 30 1 CGEF CCn1c(/N=C/c2ccc([N+](=O)[O-])o2)nc2ccccc21 103277178 QZIPVHAYECVYQM-OQLLNIDSSA-N 284.275 3.308 30 1 CGEF O=C1C([N+](=O)[O-])=CC=C/C1=C\Nc1cccc2ccccc12 100528576 GUIJGUWGEVILHT-ACCUITESSA-N 292.294 3.435 30 3 CGEF C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)cn1 103180935 MLTINZBARNILHX-GXSJLCMTSA-N 279.771 3.098 30 1 CGEF C/C=C/C#CC#CCC/C=C/C=C\C(=O)N1CCCCC1 213294680 DUJMIYMERWWLTA-RRKRXOAMSA-N 281.399 3.474 30 1 CGEF C=C[C@H](O)C#CC#C/C=C/C(=O)CCCCCCC 225679964 AFUQAPHNMDMRRM-STTHAQSSSA-N 258.361 3.026 30 1 CGEF CN(C)C[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1 96909371 DWEUBXIQNVYDHT-ZFWWWQNUSA-N 267.376 3.485 30 1 CGEF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C#N)C1)CC2=O 587469624 OCOKXEMRGXYGCD-GTNSWQLSSA-N 285.343 3.372 30 1 CGEF C=CCCN1CC2CN(CCC=C)CC(C1)C2(C)C 26986240 RNWIUYMATVLGKD-UHFFFAOYSA-N 262.441 3.028 30 1 CGEF CCCCCC[C@@H]1C(=O)N(O)C(=O)c2ccccc21 66065915 LEANBBGZZYYHQO-LBPRGKRZSA-N 261.321 3.112 30 1 CGEF Cc1c(C#Cc2ccc(CCC(=O)O)cc2)ccnc1Cl 72118686 NHZBUMAJMQFDNT-UHFFFAOYSA-N 299.757 3.460 30 1 CGEF CN(C)C[C@@H]1CCC[C@H]1c1ccc2c(c1)c(C#N)cn2C 34220514 MTLYLLNBEUJEJH-HOCLYGCPSA-N 281.403 3.495 30 1 CGEF CCc1cn(CCO)c(CC)c1Oc1ccc(C#N)cc1 49035950 BZNHAHNOAXOEDO-UHFFFAOYSA-N 284.359 3.269 30 1 CGEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(CO)cc2[nH]1 587189437 CCQNHUSNJKEVMU-NSHDSACASA-N 293.326 3.067 30 1 CGEF N#Cc1cccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c12 586903190 OBQFAZFTLXBRLY-HIFRSBDPSA-N 275.311 3.004 30 1 CGEF CCO/C=C(\C(C)=O)c1cc2c3c(cccc3n1)CC2 587213727 KOPCZIXPSLKFQV-GXDHUFHOSA-N 267.328 3.300 30 1 CGEF O/N=C(\Cc1ccccc1)c1nc2ccccc2o1 1857757074 YUEBCWFFLBAFJX-GHRIWEEISA-N 252.273 3.249 30 1 CGEF C#CCN[C@@H]1CCc2c(OCc3ccccc3)cccc21 1857632527 DBAYLESFBWHFON-GOSISDBHSA-N 277.367 3.476 30 1 CGEF COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)ccc1O 28875292 NWRIYAQOJDNJQZ-GORDUTHDSA-N 298.294 3.026 30 1 CGEF COC(=O)C1=CC[C@H](C(C)=CC(=O)CC(C)C)CC1 2356737077 QGBVBYUDRGXELK-ZDUSSCGKSA-N 264.365 3.447 30 1 CGEF C=C1CC[C@H]2C(=C)C[C@]3(OC)OC(=O)C(C)=C3C[C@H]12 2356797422 NXCFHBUZQKUKJH-ZENOOKHLSA-N 260.333 3.135 30 1 CGEF CC1(C)C=C(n2ccc([N+](=O)[O-])c2)c2cc(C#N)ccc2O1 29347987 QDTSNMWCNDOQRY-UHFFFAOYSA-N 295.298 3.328 30 1 CGEF C[C@H]1CN(C)[C@H](C)C[C@]1(O)C#Cc1cccc2ccccc12 32218064 UATGXLFLKRXZBK-RZQQEMMASA-N 293.410 3.283 30 1 CGEF N#Cc1ccccc1COc1ccc(CCC(=O)O)cc1 1911570658 QISUADSNSAKIAZ-UHFFFAOYSA-N 281.311 3.154 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N)cc1N 587915597 PTEWRHAGFFGZQP-UHFFFAOYSA-N 290.725 3.052 30 1 CGEF C[C@]1(CS)CC(=O)c2ccc3c(c2O1)CCCC3 587532500 NPSBVAXVLVTXHH-OAHLLOKOSA-N 262.374 3.219 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)cnc1N 587902919 DZKCZVQAZBIYDI-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF CC[C@H](C)Oc1ccc(NC(=O)c2cccnc2)cc1C#N 1857746926 VLYPAIXIGZNCMS-LBPRGKRZSA-N 295.342 3.383 30 1 CGEF CC(C)=C1C[C@@]2(C)C(=CC(=O)O[C@H]2c2ccoc2)C1=O 2356429456 VOSHSFQHIAVTDA-HOTGVXAUSA-N 272.300 3.119 30 1 CGEF CCCCCCCOc1ccc2c(c1)CCc1nnnn1-2 103220567 XHFFRQQCOCGUDD-UHFFFAOYSA-N 286.379 3.110 30 1 CGEF CCOC(=O)[C@H]1CCCCC1=NNc1ccccc1 2356871979 YNHGBYVOYLWNSB-ZDUSSCGKSA-N 260.337 3.208 30 1 CGEF C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)OC 238781754 IPTFNKWEUGPSTE-GLKFPVFTSA-N 264.365 3.090 30 1 CGEF COc1ccc(Cl)cc1C#CCc1ccccc1C(N)=O 587898510 LULVRXJCYLXIND-UHFFFAOYSA-N 299.757 3.042 30 1 CGEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(CO)cc2[nH]1 587067308 SUFDSZJEWNRWJW-UHFFFAOYSA-N 296.757 3.417 30 1 CGEF CC#Cc1ccc2c(c1)O[C@@H](c1ccc(O)cc1O)[C@@H](C)O2 13340025 SJZOQGKPKOQBFS-ADLMAVQZSA-N 296.322 3.370 30 1 CGEF biogenic,in-vitro C=CCc1cc(C(C)=O)c(O)cc1OCCCCC#N 13650545 DZNVZWBBGRCHFP-UHFFFAOYSA-N 273.332 3.396 30 1 CGEF N#CCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1 13744420 YPVWYSAPKXCQGD-UHFFFAOYSA-N 289.342 3.311 30 1 CGEF CCC(C)(C)/N=C(\NC#N)Nc1c(C)cccc1C 33855200 MGPCFLSZHITRBW-UHFFFAOYSA-N 258.369 3.331 30 1 CGEF C=CCc1cc(O)cc(C(=O)/C=C/c2ccc(O)cc2)c1O 40873523 BFLHWGGYFOONMS-RMKNXTFCSA-N 296.322 3.428 30 1 CGEF Cc1cccc(N/N=C2/C(=O)c3ccccc3N=C2O)c1 96910613 MXGWVZLEAZTZFU-RGEXLXHISA-N 279.299 3.247 30 1 CGEF C[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(N)C#N 254130936 HUSDDKCTLLCYKF-ZWQIFLOQSA-N 291.398 3.319 30 1 CGEF COc1ccccc1/C=C/C(=O)c1ccc2c(c1O)OCO2 299825715 FGYDNSJMKDKSAH-SOFGYWHQSA-N 298.294 3.026 30 1 CGEF C/C(=C/c1nc2nc(C#N)c(C#N)nc2[nH]1)C1CCCCC1 587967180 IKAWWNJJHABMLV-YFHOEESVSA-N 292.346 3.080 30 1 CGEF O=C(CSc1c(F)c(F)cc(F)c1F)C(F)(F)F 13859427 OFYCJDHRNJFBSI-UHFFFAOYSA-N 292.175 3.467 30 1 CGEF CC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2ccccc2)cc1 169686238 KECIZMPXZLKEHL-INIZCTEOSA-N 278.311 3.021 30 1 CGEF COc1ccc(/N=C/[C@@H]2C(=O)Nc3ccccc32)cc1OC 169687745 CDQXCUQMYDDRNG-SGPNVBEDSA-N 296.326 3.142 30 1 CGEF N#Cc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1 1857746881 LDOZUOMHDNDABQ-UHFFFAOYSA-N 292.269 3.182 30 1 CGEF CCCCCCCC1=C(C)C(=O)N2CC/C(=N\O)[C@@H]2O1 103293355 SWUOMOKIAMYJDN-DLEKYWELSA-N 280.368 3.040 30 1 CGEF CN(C)C1CSC(C#N)(c2cccc(Cl)c2)SC1 103189904 VTQXRCNVULJRSI-UHFFFAOYSA-N 298.864 3.427 30 1 CGEF CC1=CCC(C)(C)[C@@H]2O[C@H]2CC(C(=O)O)=CCC1 2356620563 WXGUOXFIHAAIBQ-QWHCGFSZSA-N 250.338 3.311 30 1 CGEF Cn1c(C=O)c(C#Cc2ccccc2)c2ccccc21 36388873 ALEYURGFHLQVLF-UHFFFAOYSA-N 259.308 3.391 30 3 CGEF N#CC[C@H]1CN[C@@H]2Cc3c(Cl)[nH]c4cccc(c34)[C@@H]2C1 31540331 QSRIXAFISHOVGA-OLUVUFQESA-N 285.778 3.353 30 1 CGEF in-vitro C=C(C)[C@H](O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1O 40977106 XARKMPGLVZWUBR-OAHLLOKOSA-N 290.359 3.079 30 1 CGEF COc1ccc([C@H](/C(O)=N/C2CCCC2)N(C)C)cc1 82138243 VLCBUBPUKAVRTO-OAHLLOKOSA-N 276.380 3.197 30 1 CGEF C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC(=O)O2 169316506 FQQHVSFAMZVCCT-WNZSCWOMSA-N 274.360 3.034 30 1 CGEF C(=N/n1cccc1)\c1n[nH]c2cc(-c3ccncc3)ccc12 166734376 OVDSGBPHQVEGGT-XDHOZWIPSA-N 287.326 3.309 30 1 CGEF C[N+]1(C)CCCC[C@H]1/C=C1/C(=O)CCc2ccccc21 100971528 XKTWCHWQMIAOCU-XOAFGZPJSA-N 270.396 3.214 30 1 CGEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCO 2356534738 PWMRSBPOXWIARE-DARAHFNDSA-N 266.381 3.232 30 1 CGEF COc1ccc(/C=C2\COc3ccccc3C2=O)c(O)c1 71316225 KTMCACCIWJNMOK-XYOKQWHBSA-N 282.295 3.060 30 1 CGEF C#CC[C@@H](OCN1C=CN(C)/C1=C/N=O)c1ccccc1 140611342 SYRSTAYGZKMMTN-WMJYUBJYSA-N 283.331 3.009 30 1 CGEF C#C[C@]1(C2CCC2)CC(=O)c2ccc(O)c(CCC)c2O1 587487572 FMEAVHHAWWIPMD-GOSISDBHSA-N 284.355 3.482 30 1 CGEF C=CCC[C@@]1(c2ccco2)NCCc2c(C)ccnc21 963073331 POTKMWJTWOIHHG-KRWDZBQOSA-N 268.360 3.339 30 1 CGEF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCC#N 13835856 GTXYIOXMYVVGEC-MORSLUCNSA-N 284.403 3.220 30 1 CGEF N#Cc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1 13743558 ZIWIPZYFJAYVHX-UHFFFAOYSA-N 283.290 3.227 30 1 CGEF N#Cc1ccc(-c2cc([C@@H]3C[C@H]4CC[C@@H]3N4)cnc2F)cc1 28528794 HMZQULPVMKITSP-VYDXJSESSA-N 293.345 3.367 30 1 CGEF C#CCOc1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587913309 OQUYBKIYQXZISH-UHFFFAOYSA-N 297.741 3.155 30 1 CGEF COC(=O)C[C@@H]1CCC(=O)C1=C[C@@H](C)c1ccccc1 1857648793 UGOBNSAXEINFQS-OCCSQVGLSA-N 272.344 3.259 30 1 CGEF COc1ccc(C(=O)C/C=N/c2ccccn2)cc1 169688336 HPTZMNJUIRABMZ-GZTJUZNOSA-N 254.289 3.066 30 1 CGEF N=c1c2c([nH]c3ccccc13)CC/C(=C\c1ccco1)C2=O 1857769747 WPRISAYJKVJIMV-ZHACJKMWSA-N 290.322 3.453 30 1 CGEF CN(C=Cc1ccccc1)C(=O)[C@H]1O[C@@H]1c1ccccc1 2356519246 SZEAIHVOVOPANP-SJORKVTESA-N 279.339 3.256 30 1 CGEF C=C(C)c1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)N3C)cc1 58501955 MJWJZYIEKUODDB-BDXSIMOUSA-N 299.414 3.459 30 1 CGEF CCC/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1 29467156 JIAGYGBMLAKXIG-UHFFFAOYSA-N 271.151 3.242 30 1 CGEF CO/N=C/CCCCNc1cc(OC)cc2cccnc12 29309615 WQOIRKXCOTUGIQ-VXLYETTFSA-N 287.363 3.458 30 1 CGEF C=CCc1cccc2nc(C(C)(C)SCC(=O)O)[nH]c12 586958466 DENBSFCTEYWTHF-UHFFFAOYSA-N 290.388 3.344 30 1 CGEF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C#N)C1)CC2=O 587469622 OCOKXEMRGXYGCD-DIFFPNOSSA-N 285.343 3.372 30 1 CGEF C=CCc1cccc2nc(CSc3cccc[n+]3[O-])[nH]c12 586970380 YUHGRCHPBXYHTQ-UHFFFAOYSA-N 297.383 3.217 30 1 CGEF COC(=O)C(C#Cc1cc(Cl)ccc1OC)=C(C)C 587898312 GDRGZYLNWKERIW-UHFFFAOYSA-N 278.735 3.210 30 1 CGEF C=CCc1cccc2nc(-c3cc(N)cc(C(=O)O)c3)[nH]c12 587249133 HOMPPGLYQXWFFR-UHFFFAOYSA-N 293.326 3.239 30 1 CGEF C=C[C@](C)(O)CC(=O)C=C(C)C[C@@H](C=C(C)C)OC(C)=O 2356460074 IPTYHUPNHDORPF-SJORKVTESA-N 294.391 3.117 30 1 CGEF O=C(/C=C\N(O)Cc1ccccc1)c1ccc(F)cc1 26020412 ZUJYYCSNLSCOIM-KHPPLWFESA-N 271.291 3.414 30 1 CGEF O[C@H](CC#CCOc1ccccc1)COCc1ccccc1 36382051 BUDOLGGPJNSWSK-GOSISDBHSA-N 296.366 3.037 30 1 CGEF CC(C)CN1C=Nc2ccc3nc(C#N)sc3c2C1 49938345 YTVSVJLLVFUJPE-UHFFFAOYSA-N 270.361 3.299 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C#N)cs1)O2 587411739 VGJASQOURRMDNV-CYBMUJFWSA-N 284.340 3.217 30 1 CGEF CCOC(=O)[C@H](C#N)c1[nH]c2cc(Cl)c(F)cc2c1C 587631074 WRPWNQLHEMWVEE-SECBINFHSA-N 294.713 3.439 30 1 CGEF CCCCOc1ccc(-c2cccc(C#N)c2)nn1 1857554533 HBHBOLPZXMWVDC-UHFFFAOYSA-N 253.305 3.194 30 1 CGEF c1ccc(/N=C2/N=C(Nc3ccccn3)c3ccccc32)nc1 12511699 BSMBZDDPUMOQPJ-UHFFFAOYSA-N 299.337 3.427 30 3 CGEF CCCCCC=C[C@@H]1CCC2=C(CC[C@H](O)C2=O)O1 2356377816 MFOTXJRHYJMHKH-OCCSQVGLSA-N 264.365 3.280 30 1 CGEF C=C[C@H]1CN2CC[C@H]1C[C@H]2CNCc1cc2ccccc2o1 2356663971 BOZTURRMNXQWEL-ZOBUZTSGSA-N 296.414 3.419 30 1 CGEF COc1ccc2c(N/N=C/c3ccccn3)ccnc2c1 45302173 PONYFZOBEMIHEE-YBFXNURJSA-N 278.315 3.084 30 1 CGEF C=C[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817825 DSEMDTZCTSYNBL-MADCSZMMSA-N 270.145 3.350 30 1 CGEF C#CCN1CCC[C@@H](CCc2cc(F)c(F)cc2F)C1 1857539281 JBEUCYJIWVUXBS-LBPRGKRZSA-N 281.321 3.382 30 1 CGEF O=C1Nc2ccc(F)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1 6567494 LFWUWYZYISTASL-ZDUSSCGKSA-N 298.239 3.132 30 1 CGEF O=C(/C=C(O)/C=C/c1ccc[nH]1)/C=C/c1ccc(O)c(O)c1 103226102 XNHWJMFEIMSVAT-QGXPUEMBSA-N 297.310 3.164 30 1 CGEF CN(C)C[C@@H]1C[C@H]1c1ccc2cc(C#N)ccc2c1 28960551 CUZLSPYEHKUVQH-IRXDYDNUSA-N 250.345 3.377 30 1 CGEF C[C@]1(C=O)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27731426 XFDLZKMDVPATED-NKKGCODLSA-N 258.361 3.473 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](OC(C)=O)[C@@]2(C)C1 238747658 JSANAILUYYDJOG-DPJWHCEJSA-N 294.391 3.411 30 1 CGEF COCC/N=C(/C=C1/C=Cc2ccccc2N1C)SC 377605828 QSUIHOOEGFXGSH-LEGDJLHISA-N 288.416 3.441 30 1 CGEF COc1ccc([C@@H]2CC[C@@](Cl)(OC)C[C@H]2C=O)cc1 299816637 KPMOARVPBQKECG-AEGPPILISA-N 282.767 3.359 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(C)ccnc1OC 587903254 NHTNVDXSJOPWHT-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF C#Cc1cccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587444658 FPMFGJIIDYPMLS-DNVCBOLYSA-N 290.318 3.165 30 1 CGEF COc1cc(OC)c2[nH]c(-c3ccc(C)c(C#N)c3)nc2c1 587189009 WGXWCUOHROQGKW-UHFFFAOYSA-N 293.326 3.427 30 1 CGEF C=C(C)C[C@H](OCN1C=CN(C)C1=CN=O)C(=C)C 1857539886 VFHDYZMLOQOABY-ZDUSSCGKSA-N 263.341 3.155 30 1 CGEF C=CCON/C(CCC)=C1\C(=O)CC(C)(C)C\C1=N/C 18128550 CBABWIYVJXPXRK-AYCYWLMJSA-N 278.396 3.208 30 3 CGEF C[C@]12C=CC(=O)C=C1CC[C@H]1C[C@](C)(C(=O)O)CC[C@H]12 169334074 DDZURXJVPLPTGI-WQFMGJDKSA-N 274.360 3.359 30 1 CGEF CC(=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@]3(C)O[C@]123)C(=O)O 2356455340 OZFIJBRLEXJLPY-XTRIDRKHSA-N 250.338 3.001 30 1 CGEF CSc1nc(Nc2cccc(C#N)c2)c2cccnc2n1 27654703 LLORXTQLQGSVOV-UHFFFAOYSA-N 293.355 3.362 30 1 CGEF C=C1[C@H]2C[C@H](OC(C)=O)[C@@]1(C)[C@@]1(C)CCC(C)=C[C@@H]1O2 2356811851 BGSANDMRZPCQBG-XAJHFOFHSA-N 276.376 3.398 30 1 CGEF C=C1[C@H]2C[C@H]3CC[C@H]2[C@@H](OC(=O)c2ccccc2C(=O)O)[C@@H]13 195419639 FVXIKFDJSKTCEW-HUEQCLLISA-N 298.338 3.142 30 1 CGEF N#Cc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1 42921549 QJLQGXTZORBWJX-ZPUQHVIOSA-N 290.322 3.300 30 1 CGEF CCCCCCCCOC(=O)CNC(=O)c1ccccc1 238770873 GUJGMSVEFHXZDF-UHFFFAOYSA-N 291.391 3.320 30 1 CGEF C[C@]12CC[C@H]3[C@H](CCC4=CC(=O)CC[C@@H]43)[C@H]1C[C@H](O)C2 255271740 UNOWSJZQIMOKOA-KHHDSSOXSA-N 274.404 3.489 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(C)c(O)c1 587909630 XIPPQUYTMJAYOH-UHFFFAOYSA-N 273.719 3.157 30 1 CGEF C=CCN1CC[C@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C 100796861 BFBYDBZWQSOCRK-SJLPKXTDSA-N 271.404 3.493 30 1 CGEF O=[N+]([O-])c1cccc(/N=C/C=C(/O)c2ccco2)c1 102481392 QVXQPBAHPIMYGR-XYRFXFQBSA-N 258.233 3.489 30 1 CGEF COC(=O)[C@@H]1CCC=C(C)C(=O)[C@H]2CC(C)(C)C[C@@H]21 2356677531 SKDVDFOLTUIXCA-UPJWGTAASA-N 264.365 3.137 30 1 CGEF CC(=O)c1ccc(C#CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 70725525 GJMRNLIPLVWKIA-UHFFFAOYSA-N 293.278 3.032 30 1 CGEF C=C(C)[C@@H]1C(=C)[C@@H](OC(=O)/C(C)=C/C)C=C[C@@H]1OC(C)=O 238739062 RKKBWVQDKFNHOQ-HPUJIPSPSA-N 290.359 3.114 30 1 CGEF N#Cc1c(NC(O)=C2N=NN=N2)cccc1N1CCCCC1 377814353 MYJDBEIETOJOEQ-UHFFFAOYSA-N 297.322 3.478 30 1 CGEF C#CCC1(c2nc3c(C)ccnc3[nH]2)CCCCC1 586878958 NBSDUUQBQGPCKY-UHFFFAOYSA-N 253.349 3.492 30 1 CGEF C=CC[C@H](C)[C@@]12CCN[C@@H](Cc3ccc(O)cc31)[C@H]2C 16958537 FFZIDAYPZLTCSZ-RUZGCFLTSA-N 271.404 3.396 30 1 CGEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2Cl)C[C@H]1C 27319418 ZAMBWOXFMDZLQK-OTYXRUKQSA-N 293.750 3.034 30 1 CGEF C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC(=O)O2 27320703 ZGOLSDWJIZVZJT-BFYDXBDKSA-N 272.344 3.098 30 1 CGEF C/C=C(/C)C(=O)O[C@H]1CC[C@H](C)[C@@]2(C)C=C(C(C)=O)O[C@@H]12 238788917 PTWBEKWKZBAVAF-VYAWCZQGSA-N 292.375 3.172 30 1 CGEF CCCCCCCc1cc2c(=O)n(CC#N)cnc2s1 653735590 YNXHULKJJWVQHK-UHFFFAOYSA-N 289.404 3.494 30 1 CGEF C=CCC(C)(C)c1nc2ccc([C@H](N)N=O)cc2[nH]1 587954413 SXEZHXAQWOTVNI-GFCCVEGCSA-N 258.325 3.140 30 1 CGEF N#C[C@@H](C(=O)Nc1ccc(-c2ccco2)cc1)C(=O)C1CC1 13760291 MDFZKERGJWPYSZ-CQSZACIVSA-N 294.310 3.004 30 1 CGEF CC=C(C)C(=O)O[C@@H]1C(=O)C(C)=CC[C@H]1C(C)C 2356487383 YUPSFIUMVWFKIR-JSGCOSHPSA-N 250.338 3.056 30 1 CGEF C=C(C)[C@@H](C)C[C@H](O)C(C)=CCCC1=CC(=O)OC1 2356577767 PRBBTMOZJSVGSU-ZFWWWQNUSA-N 264.365 3.159 30 1 CGEF CC(NCCc1ccccc1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356714573 CAFWFNTYOUUMCP-PBHICJAKSA-N 269.388 3.338 30 1 CGEF CSc1cnc2ccccc2c1SCC#CCO 40845225 SMPGYOXMLPIUCR-UHFFFAOYSA-N 275.398 3.045 30 1 CGEF O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/C=C/c1ccccc1 653705340 SOXLFRDNIQSYQO-YFCFTHJYSA-N 295.338 3.172 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2cncn2c1 587912080 AKHDTTWSMXITBR-UHFFFAOYSA-N 282.730 3.396 30 1 CGEF CC[C@H]1OCCC[C@H]1c1nc2cccc(C#N)c2[nH]1 586913981 SWLGEILPOXMFMY-DGCLKSJQSA-N 255.321 3.107 30 1 CGEF Fc1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587191208 VMVNCBCHIXPWHT-UHFFFAOYSA-N 269.279 3.253 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)nn1 587913411 TVHCCXXBZMOKNE-UHFFFAOYSA-N 279.126 3.192 30 1 CGEF CC(=O)/C(=N\c1ccccc1)NNc1ccccc1C 13473571 AHRZKBRUOKXHGT-UHFFFAOYSA-N 267.332 3.231 30 1 CGEF CC(C)Cc1ccc([C@H](C(=O)N(C)O)C(C)C)cc1 26264679 IKCDYKLPBFXVDU-OAHLLOKOSA-N 263.381 3.472 30 1 CGEF N#Cc1ccc([C@H]2CCCc3cncn32)c(Cl)c1 103231353 IQRWMBPYXCHOOI-CQSZACIVSA-N 257.724 3.334 30 1 CGEF N#Cc1ccc(N2[C@@H]3CC[C@@H]2CC(O)C3)c2ccccc12 101195408 ATKWLNSCJYLXPF-ZIAGYGMSSA-N 278.355 3.204 30 1 CGEF COc1ccc(/C=C/C(=O)c2ccccn2)c(OC)c1OC 103216045 BRBLATSJQQXCSM-VQHVLOKHSA-N 299.326 3.004 30 1 CGEF C[C@H]1CCCc2c1nc(O)c(C#N)c2-c1cccn1C 299859887 GBYXAMCJROBBDS-JTQLQIEISA-N 267.332 3.104 30 1 CGEF N#Cc1c(O)nc(CSc2ccccc2)nc1C1CC1 299840240 WHKHPKYWQPIIOJ-UHFFFAOYSA-N 283.356 3.224 30 1 CGEF O=C(/C=C/C=C/c1ccc(O)cc1O)c1ccc(O)cc1 653781737 RWUCKDJORODIPW-ZPUQHVIOSA-N 282.295 3.256 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CO 587915872 ZBZSTSJIMAGFAP-UHFFFAOYSA-N 290.721 3.380 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(C)n[nH]c1C 587903922 VJWOKNIYSJCWOE-UHFFFAOYSA-N 260.724 3.088 30 1 CGEF COc1cccc2c1O/C(=C\c1ccccc1)C2=O 169334646 DDBKGUAMWUDXLS-UVTDQMKNSA-N 252.269 3.311 30 1 CGEF C=CCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12 13492965 RYNPAHUWYURCCW-UHFFFAOYSA-N 265.316 3.362 30 1 CGEF C=C1C(=O)O[C@@H]2C=C(C)C[C@@H](OC(C)=O)C=C(C)CC[C@@H]12 2356728843 VXFNVIHVVVUWQL-HRCADAONSA-N 290.359 3.092 30 1 CGEF C=CCC/C=C\C#CC#C[C@@H](O)CCCCCCC(=O)O 33822301 HXOKXQYTUYIBDT-KEGWNNHHSA-N 288.387 3.302 30 1 CGEF CCCCCCCCC[C@@H]1C[C@H](C(=O)O)C(=O)O1 95618108 DKQLZKCYTLXNBN-VXGBXAGGSA-N 256.342 3.143 30 1 CGEF endogenous,in-man O=C1/C(=C/c2cnc[nH]2)COc2cc(Cl)cc(Cl)c21 653888098 ZTHSMXIUMQGESR-LREOWRDNSA-N 295.125 3.375 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3nc(Cl)c[nH]c-3n2)cc1 587965592 CDFISJSGVYNMFX-VOTSOKGWSA-N 298.733 3.162 30 1 CGEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@H]1C 5763481 XFETUZOSYZRHMX-OTYXRUKQSA-N 293.750 3.034 30 1 CGEF O=C(CCCc1ccccc1)N(O)CCc1ccccc1 29545499 SFUOMWLKDAEHOO-UHFFFAOYSA-N 283.371 3.470 30 1 CGEF CCCCCCCCCC=C1C(=O)O[C@@H](C)[C@@H]1O 2356508125 QSSHGBYNUZHOCF-JSGCOSHPSA-N 254.370 3.360 30 1 CGEF CCOC1(c2nc3ccccc3s2)C=CC(=O)C=C1 27560098 DVXZGXFFBSRBMZ-UHFFFAOYSA-N 271.341 3.223 30 1 CGEF CC(C)=CCCc1coc(C2=CC(=O)C=CC2=O)c1 85663134 ITBIJGTUAQJEBZ-UHFFFAOYSA-N 256.301 3.270 30 1 CGEF O=[N+]([O-])c1ccccc1/C=C/C=NN=Cc1ccccc1O 254096541 WFEUZFKDNXQCNF-GXAZAJPZSA-N 295.298 3.419 30 1 CGEF N#Cc1cccc(-c2nnc3ccc(-c4ccccn4)cn23)c1 653668784 TWZCGZITKOJCGV-UHFFFAOYSA-N 297.321 3.330 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C=O)c1 587902327 QZJSYYYQQQUYHV-UHFFFAOYSA-N 286.714 3.267 30 1 CGEF COc1cccc2nc(COc3ccc(C#N)cc3)[nH]c12 587189238 AECMLYBXYMYWHE-UHFFFAOYSA-N 279.299 3.022 30 1 CGEF COC(=O)c1cccc2[nH]c(-c3ccc(F)cc3C#N)nc12 587158467 MSVWRNCNVURHAA-UHFFFAOYSA-N 295.273 3.027 30 1 CGEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(C#N)n1 587903547 TYXCKRCIOHXPDO-UHFFFAOYSA-N 298.729 3.024 30 1 CGEF N#Cc1cccc(Cl)c1-c1ccc2nc(O)[nH]c2c1 1857642152 SAATUQRGWSHZJD-UHFFFAOYSA-N 269.691 3.461 30 1 CGEF C=CCc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC)N3C)cc1 169318717 PUHQCRVIKOYYRI-VSZNYVQBSA-N 299.414 3.154 30 1 CGEF N#Cc1cccc(-c2cccc(-c3ccccn3)n2)n1 238809103 JPYRGWAZGHVRGD-UHFFFAOYSA-N 258.284 3.077 30 1 CGEF C=CCOc1ccc2cccc(CCNC(=O)CC)c2c1 13781770 ILVAJXKYVTYTGU-UHFFFAOYSA-N 283.371 3.473 30 1 CGEF CC1=CC(Nc2ccc(F)cc2)=N/C(=C2/C=CC=CC2=O)N1 104027261 AWYPIZHWUKBTLL-VKAVYKQESA-N 295.317 3.050 30 3 CGEF O=P(O)(O)[C@H](S)c1ccc(Cl)cc1Cl 51197256 WJVBVZOYOCLGPI-SSDOTTSWSA-N 273.077 3.100 30 1 CGEF in-vivo COc1ccccc1-c1oc2ccccc2c1C#CCO 61947998 IRRGKCSTPJYWCB-UHFFFAOYSA-N 278.307 3.452 30 3 CGEF Cc1cc2c(C#Cc3ccc(F)cc3)nc(C)cn2c1 29125623 ZVAYWVFHCSJDIG-UHFFFAOYSA-N 264.303 3.490 30 1 CGEF N#CCCN1CC[C@]23CCCC[C@@H]2[C@H]1Cc1ccc(O)cc13 210915044 UQZSBBAXTQOIMR-BHIYHBOVSA-N 296.414 3.364 30 1 CGEF COc1ccc(C2=CC(=O)C=C(c3ccccc3)C2=O)cc1 71330981 YBXYRCPLMQWARC-UHFFFAOYSA-N 290.318 3.314 30 1 CGEF C#CCOc1ccc(-c2nc3cc(C(C)=O)ccc3[nH]2)cc1 587563070 CKVSUVMBZLOPSD-UHFFFAOYSA-N 290.322 3.445 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587257672 JGASHDQEUOPASS-GFCCVEGCSA-N 271.698 3.245 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1O 587900351 MYYADWHFQODTPX-UHFFFAOYSA-N 283.714 3.326 30 1 CGEF CC(C)(C)[C@@]1(C=O)c2c(F)cccc2C[C@H]2CCCN21 963096771 GLYRCLPRYZSDOB-CXAGYDPISA-N 275.367 3.287 30 1 CGEF N#Cc1ccc2nc(N3Cc4ccccc4C3=O)sc2c1 1857641995 QXRZRJUYOZHPPY-UHFFFAOYSA-N 291.335 3.328 30 1 CGEF CC/C(=N/O)c1ccc(-c2ccc(C#N)n2C)cc1 58593503 FXBRFCBBNQODDU-VKAVYKQESA-N 253.305 3.152 30 1 CGEF Cc1[nH]nc2nc(O)cc([C@H]3C[C@H]4C[C@@H]3C[C@H]4CC#N)c12 1911585118 KGKZRAAHCZTDQA-WYUUTHIRSA-N 282.347 3.015 30 1 CGEF C=C1CC/C=C(\OC)C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(C)=O 238757569 IBRCXFYYSQDOPL-GDRXQZHVSA-N 292.375 3.031 30 1 CGEF CC=C1C(O)=C(C(=O)[C@H](C)CCCCCC)C(=O)N1C 2356342734 FRKQEEBAWRDYCO-LLVKDONJSA-N 279.380 3.350 30 1 CGEF CNC1CSC(C#N)(c2ccc(Cl)cc2)SC1 103169077 KRKKRUGLJYBAEJ-UHFFFAOYSA-N 284.837 3.084 30 1 CGEF C/N=C(\S)[C@@]1(c2ccccn2)CCCCS1 26731495 QGVLLXVIHPJVGF-LBPRGKRZSA-N 252.408 3.152 30 1 CGEF C=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)CC[C@H]12 95558478 WJIXZWNXPXLXMO-YSVLISHTSA-N 254.329 3.272 30 1 CGEF CC(=O)O[C@H](C)CC[C@H]1C(C)=CC(=O)CC1(C)C 238734786 CHDWWZDJMGTCDC-RISCZKNCSA-N 252.354 3.280 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)nc(C#N)c1 587905313 QBZKIKWGWZJGMD-UHFFFAOYSA-N 282.730 3.324 30 1 CGEF COC(=O)C[C@@H]1CCC(=O)C1=C[C@H](C)c1ccccc1 1857648792 UGOBNSAXEINFQS-JSGCOSHPSA-N 272.344 3.259 30 1 CGEF CC(C)NC/C(COc1cccc2ccccc12)=N\O 26002729 ZSAGIFFJUVSAIV-NBVRZTHBSA-N 272.348 3.047 30 1 CGEF CC1=CC(=O)OC[C@@]2(C)O[C@@H]2CCC(C)=CCC1 2356605152 VGUQENRWYHPLGV-UKRRQHHQSA-N 250.338 3.154 30 1 CGEF COc1c2c(cc3c(C)coc13)[C@H](C)C[C@H](C=O)C2=O 2356685831 HITZCHKQPUEKEQ-PSASIEDQSA-N 272.300 3.255 30 1 CGEF Cc1cccc(Oc2ccc(/C(=N/O)N3CCCC3)cn2)c1 72101359 YOWPFDKFPRKENB-ZPHPHTNESA-N 297.358 3.414 30 1 CGEF N#Cc1cc(Cn2cncn2)cc(-c2ccc(F)cc2)c1 45369853 BWJDKVHWCIEYMO-UHFFFAOYSA-N 278.290 3.004 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccnc1OC 587902861 CJGKDWQAFYFRPM-UHFFFAOYSA-N 273.719 3.152 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C=O)oc1C 587903991 XZCKMNCNNVCKRC-UHFFFAOYSA-N 274.703 3.462 30 1 CGEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](C#N)[C@@H]2O 28568219 IWVYOPUBSXDPSW-BEIBEKOCSA-N 297.398 3.359 30 1 CGEF in-vivo CC[C@H](C)Nc1ccc(C#Cc2csc(C)n2)cn1 137258444 LAPLDUHQSRFIHM-NSHDSACASA-N 271.389 3.457 30 1 CGEF CCCCCCCC[C@@]1(c2ccccc2)NC(=O)NC1=O 49774354 RWKYXOJJAMKIRD-KRWDZBQOSA-N 288.391 3.472 30 1 CGEF C=C(CCC(=O)O)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O 238734103 VGNFSHPHIKPNED-CHWSQXEVSA-N 252.354 3.439 30 1 CGEF C=C1CC[C@H](O)C(C)(C)[C@@H]1CC[C@@H](C)CC(=O)O 238786431 NVXZQXONYVZZPN-RTXFEEFZSA-N 254.370 3.231 30 1 CGEF N#Cc1cccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c1 587646456 AQKYNTCKMHHCNW-UHFFFAOYSA-N 288.266 3.486 30 1 CGEF C=CCC[C@@]1(CC)NCCc2c(C(=O)O)cccc21 963124569 RNRAMPHHSKWOMZ-MRXNPFEDSA-N 259.349 3.102 30 1 CGEF CN(Cc1ccccc1)C1=CC(=O)c2ccccc2C1=O 5913454 SAVTXZRHUQYOLN-UHFFFAOYSA-N 277.323 3.082 30 1 CGEF Cc1nc(C)c(/C=C/C(=O)/C=C/c2cccc(O)c2)nc1C 1857547189 ZMAVFIJLWPSKGQ-XBLVEGMJSA-N 294.354 3.403 30 1 CGEF O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2ccccc2C1=O 101331922 ANUNRTRKLZJBSN-YPKPFQOOSA-N 296.713 3.312 30 1 CGEF CN/N=C/c1c2ccccc2c(/C=N/NC)c2ccccc12 27558955 KSBFVYDINJCXSZ-XHQRYOPUSA-N 290.370 3.100 30 1 CGEF CC1(C)C/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(C)(C)O1 27550826 AFTJRAWCKQIMPH-FOWTUZBSSA-N 277.324 3.340 30 1 CGEF C[C@]1(CO)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3C=C[C@H]12 2356806781 VZTUEQDIHMRLMG-QBPKDAKJSA-N 260.377 3.267 30 1 CGEF C=CCn1c2c(c3ccccc31)C[C@H](N(C)C)CC2 39214077 OCNAMEULXYHAAK-CYBMUJFWSA-N 254.377 3.246 30 1 CGEF COc1nccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c12 587066303 ABRAZFBKBYJBGN-UHFFFAOYSA-N 297.745 3.328 30 1 CGEF COc1cncc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c12 587965069 GPIMYPZDWGJMCN-FPLPWBNLSA-N 293.326 3.171 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(O)cccc1C=O 587901541 HYLPVFNFZJCHPH-UHFFFAOYSA-N 286.714 3.267 30 1 CGEF COc1cccc(C(=O)[C@@H]2O[C@@H]2c2ccc(F)cc2)c1 1772584292 DWKWJVMGTDWFLE-CVEARBPZSA-N 272.275 3.157 30 1 CGEF COc1cc(OC)c(C(=O)/C=C/c2ccccn2)c(OC)c1 13827225 NQNIPXWOGXMRRF-BQYQJAHWSA-N 299.326 3.004 30 1 CGEF COc1cc(C(=O)/C=C/c2ccncc2)cc(OC)c1OC 13602093 LEDNVWLNOAHZMZ-SNAWJCMRSA-N 299.326 3.004 30 1 CGEF Cc1cc2n(c(=O)c1C#N)CCCN2c1cccc(Cl)c1 360257 VJCJHSYRRZMOEU-UHFFFAOYSA-N 299.761 3.224 30 3 CGEF CCOC(=O)CCC(=O)C=CC=Cc1ccccc1 2356317397 NOOLYFXLGWXOAG-UHFFFAOYSA-N 258.317 3.168 30 1 CGEF CCCC/N=C(\NCCCC)[C@@H]1COc2ccccc2O1 27987421 PBFGWDUBXQPNJC-INIZCTEOSA-N 290.407 3.415 30 1 CGEF C=CCNC(=O)[C@H]1[C@H](CCCCCCCC)OC(=O)[C@@H]1C 43989772 AZOYYNIXIGGRGM-QLFBSQMISA-N 295.423 3.217 30 1 CGEF Cc1ccc([C@H](/C(O)=N/C2CCCC2)N(C)C)cc1 82138239 LMSUUOYMIKAGGI-OAHLLOKOSA-N 260.381 3.497 30 1 CGEF CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC#N 169333696 UXXYQBQYKUJNRG-JQHSSLGASA-N 284.403 3.220 30 1 CGEF O=C1O[C@]2(O[C@@H]2c2ccc(Cl)cc2)c2ccccc21 1633469 KSCCPTWNTQSSNP-UKRRQHHQSA-N 272.687 3.435 30 1 CGEF C=CCc1ccc([C@@H]2C[C@H]3CC[C@H]([C@@H]2C(=O)OC)N3C)cc1 100779619 PUHQCRVIKOYYRI-XMTFNYHQSA-N 299.414 3.154 30 1 CGEF COc1cc(O)c2c(c1)O[C@@H](c1ccccc1)C/C2=N/O 102053674 PIFIIVYVSGFUPD-MTOJCTJASA-N 285.299 3.103 30 1 CGEF C=C1C(=O)C(Cl)=C2C[C@@H]3C[C@](C)(C(=O)O)C[C@@H]3[C@]12C 2356680509 KUFNUUMXIJNLKX-RMQCSFIASA-N 280.751 3.145 30 1 CGEF C#CC=C[C@@H]1[C@H](O)CCC[C@@]12CCC[C@@H](CCCC#C)N2 2356730055 CMFZDHBDAODUDL-MKXGPGLRSA-N 285.431 3.021 30 1 CGEF COc1ccc([C@@H](/C(O)=N/C2CCCC2)N(C)C)cc1 82138242 VLCBUBPUKAVRTO-HNNXBMFYSA-N 276.380 3.197 30 1 CGEF C=C[C@H](O)C#C[C@H](/C=C\CCCCCCC)OC(C)=O 238743191 CFBMGEHDSYLIQQ-YWKUEEPXSA-N 278.392 3.385 30 1 CGEF C=C(CN(C)C)c1nc2cccc(C(C)(C)C)c2[nH]1 587191325 SXGMTJVOZLFBNQ-UHFFFAOYSA-N 257.381 3.435 30 1 CGEF COc1ccncc1C#Cc1cc(Cl)ccc1OC 587909931 CZTLNCOMHMNQOR-UHFFFAOYSA-N 273.719 3.152 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccoc1C=O 587903470 GVXQHEHVFFKGMX-UHFFFAOYSA-N 260.676 3.154 30 1 CGEF CC[C@H](C)C(=O)Oc1ccc(OC)cc1[C@H]1O[C@@H]1C 14592639 VXWVNVFBEJTTKA-RBZYPMLTSA-N 264.321 3.107 30 1 CGEF endogenous,in-man CCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 14951881 FQAUQBOULILEAV-UHFFFAOYSA-N 252.310 3.143 30 1 CGEF Cc1cc(Cl)cc([S@@](=O)c2cccc(N)c2C#N)c1 5930680 WSCFYUPTXVJCQG-IBGZPJMESA-N 290.775 3.269 30 1 CGEF C=C[C@H]1CN2CC[C@H]1C[C@H]2CNCc1cccc(Cl)c1 2356342405 TXKIAKIHRMQYOV-ZOBUZTSGSA-N 290.838 3.326 30 1 CGEF CC(C)(C)c1csc(N(CCC#N)CCC#N)n1 2471048 GURTWRLCPREQFJ-UHFFFAOYSA-N 262.382 3.074 30 3 CGEF C=C1[C@@H]2[C@@H](OC)[C@H](C[C@H]2CO)[C@]1(C)C1CCCCC1 2356425274 BUZSFIAFFAVTBJ-SRQBIAJPSA-N 264.409 3.402 30 1 CGEF O=C(CC12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)NO 101666143 LOOCMEANYXITRW-DIOPXHOYSA-N 285.387 3.420 30 1 CGEF C=CCC[C@]1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21 219534706 QTZOGOQFPHSJMJ-QGZVFWFLSA-N 298.342 3.064 30 1 CGEF N#Cc1cccc2nc(C34CCC(CO)(CC3)CC4)[nH]c12 586895747 WXPXNEHMUAOMKW-UHFFFAOYSA-N 281.359 3.019 30 1 CGEF CC/C(=N/Nc1ccccc1C)c1cnnc(SC)n1 7043730 VCJAKRLOCKLAFW-BOPFTXTBSA-N 287.392 3.128 30 3 CGEF CCCCCCCc1c(O)n(O)c(=O)c2ccccc12 66074074 JIUUFAPXXBWMFF-UHFFFAOYSA-N 275.348 3.457 30 1 CGEF C[C@@H]1C[C@@](O)(C#Cc2ccc3ccccc3c2)[C@H](C)CN1C 64539094 NBAJUKAFIJTFNK-QINHECLXSA-N 293.410 3.283 30 1 CGEF CC(C)C(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1 34875080 GKDVKPGBVTYGCC-UHFFFAOYSA-N 267.332 3.158 30 1 CGEF COc1ccc2c(c1)/C(=C\c1cccc(O)c1)C(=O)CC2 95576085 JXQNLIUZAWRHIT-LICLKQGHSA-N 280.323 3.457 30 1 CGEF CCCCCC[S@](=O)C1=CC(=O)c2ccccc2C1=O 95590545 MWVLAUDNGWLVBH-HXUWFJFHSA-N 290.384 3.279 30 1 CGEF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(/C=[N+](\[O-])C1CC1)O2 13981577 JPWNSJXPTBRUBN-NBPJVQFTSA-N 289.375 3.145 30 1 CGEF C=C[C@H]1CNCC[C@H]1CC[C@@H](O)c1ccnc2ccccc12 14684831 IIBQKFKYTJHZOZ-QMTMVMCOSA-N 296.414 3.460 30 1 CGEF Cc1cc(C)n(/C(=N\CC(C)C)c2ccccc2)n1 29320541 SFAWSKOYIFZQQZ-MSUUIHNZSA-N 255.365 3.451 30 1 CGEF C#C[C@@H](C)N[C@H]1CCc2ccc(SC(=O)N(C)C)cc21 27563589 YFDSCOBTZXZXEN-ABAIWWIYSA-N 288.416 3.059 30 1 CGEF CC(C)N(Cc1cc(Cl)ccc1C#N)C1CCNCC1 29129669 AGMDTTZXAPEAGG-UHFFFAOYSA-N 291.826 3.174 30 1 CGEF CC(=O)OCC(C)=C[C@@H]1CC[C@H](C)[C@@H]2CC[C@@]3(C)O[C@]123 2356525664 XFYJEZCEBAVINO-ZZTPXLKCSA-N 278.392 3.480 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2Cc1ccnc2ccc(O)cc12 2356784412 ONIPOSXLSBFFOM-IJEWVQPXSA-N 294.398 3.379 30 1 CGEF O=C1/C(=C/c2c[nH]c3ncccc23)Cc2ccccc21 1911580695 YMQJPFROPZPOLP-FMIVXFBMSA-N 260.296 3.385 30 1 CGEF N#Cc1cccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12 587090394 PVDPMNUGZCFUSN-VIFPVBQESA-N 277.608 3.358 30 1 CGEF C#Cc1cccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 586881031 RNXJWCLPVRQTSA-UHFFFAOYSA-N 290.322 3.373 30 1 CGEF N#Cc1ccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2c1 587244528 OMFAUIRSSOOUQI-CMDGGOBGSA-N 288.310 3.086 30 1 CGEF O=C1C=C[C@]23CCN(Cc4c2sc2ccccc42)[C@H]3C1 1772653029 TVGQWOZCRPHMLB-DOTOQJQBSA-N 281.380 3.256 30 1 CGEF O=C1C2=CCC=C[C@@H]2Oc2ccc(Br)cc21 169693780 XMLSZAHSKFZIJX-NSHDSACASA-N 277.117 3.279 30 1 CGEF N#CC[C@H](c1cccc(Cl)c1)c1cnc2c(O)[nH]cnc1-2 100738915 FPUICUCFDVNPGR-LLVKDONJSA-N 298.733 3.314 30 1 CGEF C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(F)cc1 103179544 PEAKUEVPSJCIHH-ZWNOBZJWSA-N 262.328 3.189 30 1 CGEF COc1ccccc1[C@H]1C(C(C)=O)=C(C)Nc2n[nH]c(C)c21 95873086 MNBUFNICMQKMAJ-INIZCTEOSA-N 297.358 3.147 30 1 CGEF CSC(/C=C1\C=Cc2ccccc2N1C)=N/CCCO 377605833 YBIXHWVOFVVNLN-IEZSIOEYSA-N 288.416 3.177 30 1 CGEF CCCCCC/C=C/C(C(=O)OC)=C(\C)C(=O)OC 473135459 QCRRJUQBFFRPNW-MRBUWEIXSA-N 268.353 3.176 30 1 CGEF C=CCc1cccc2nc(C[C@H](C)CCC(=O)O)[nH]c12 587962861 JWPFJPVZOAOFKU-LLVKDONJSA-N 272.348 3.335 30 1 CGEF COc1ccc(/C=C2\Oc3cc(OC)c(O)cc3C2=O)cc1 205491937 QZELOYOGRHOKSV-APSNUPSMSA-N 298.294 3.026 30 1 CGEF O=C1C=C/C(=C\Nc2cccc3ncccc23)C(O)=C1 104030641 YUCDCYAJVDPQOS-ZHACJKMWSA-N 264.284 3.111 30 3 CGEF C#CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1 103240663 PXHOIJUPKMBBRQ-UHFFFAOYSA-N 292.290 3.178 30 1 CGEF CC(C=CC1=C(C)C(=O)CC[C@]1(C)CO)=CCC[C@H](C)O 2356508703 NZAAUHVZNQSNCV-KBXCAEBGSA-N 292.419 3.328 30 1 CGEF CC1=C/C(=C2\C=C(c3ccc(F)cc3)NO2)C(=O)C=C1 135840297 SHNXLHPLRFFWCF-SSZFMOIBSA-N 269.275 3.041 30 3 CGEF O=C(NO)c1coc(-c2cccc(-c3ccccc3)c2)n1 653704244 ZPGZYUVXPSVMBR-UHFFFAOYSA-N 280.283 3.128 30 1 CGEF O=C1O[C@@]2(O[C@H]2c2ccc(Cl)cc2)c2ccccc21 1633470 KSCCPTWNTQSSNP-ZFWWWQNUSA-N 272.687 3.435 30 1 CGEF CC(=O)OCC1=C(C(C)=O)CC(C)(C)C[C@@H]2C[C@]12C 14614515 QVZNWDPXVCEFOY-WBMJQRKESA-N 264.365 3.281 30 1 CGEF COc1ccc(/C=C2\Oc3cccc(O)c3C2=O)c(OC)c1 72107135 BNLWGLDKQOUHAG-NVNXTCNLSA-N 298.294 3.026 30 1 CGEF C/C=C/C1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)C1 36382259 SIMLIMHAAFXXRH-YWVDXFKGSA-N 256.301 3.364 30 3 CGEF CCCCC#CCC[n+]1cccc([C@@H]2CCCN2C)c1 38695918 PUEDSFWLDTWPQJ-SFHVURJKSA-N 271.428 3.325 30 1 CGEF CC[C@H](C#Cc1ccccc1)OCN1C=CN(C)/C1=C\N=O 136046524 CWSPJRWQGMZCRK-VAFHRPCXSA-N 297.358 3.075 30 1 CGEF N#Cc1cc2cc(-c3ccccc3)n(O)c2cc1C#N 653842108 HIVIMKWJHWOBTQ-UHFFFAOYSA-N 259.268 3.289 30 1 CGEF N#Cc1ccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2c1 587174978 UXUGONCKXHTLDV-HNNXBMFYSA-N 279.274 3.250 30 1 CGEF N#Cc1cc(O)cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587189466 CHBHMXLVASHDEW-UHFFFAOYSA-N 294.701 3.332 30 1 CGEF CCC#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)cc21 5964740 QHGWGWMSWOLTAV-LBPRGKRZSA-N 286.228 3.132 30 1 CGEF CCOC(=O)C(/C=N/c1cc(C)ccc1C)=C(\O)OCC 102673067 JKRKYRSFRPKRGC-SUUMBMQUSA-N 291.347 3.375 30 1 CGEF C[C@@H](C(=O)O)c1ccc(C[C@H]2CCCC/C2=N/O)cc1 100819698 KWNVJIHRVMOOPH-KPXLXTNDSA-N 275.348 3.438 30 1 CGEF N#CCNC(=O)[C@H]1CCCC[C@@H]1CSc1ccccc1 84710632 BFAFBMJYAAHSML-HIFRSBDPSA-N 288.416 3.225 30 1 CGEF C=C[C@@H](O)C#CC#C[C@H](/C=C\CCCCCCC)OC 135991965 ATAPIWUGAQVIQM-FXIGXVRNSA-N 274.404 3.472 30 1 CGEF Cc1ccc(/C=C/C(=O)c2ccc(N)cc2O)s1 96914990 SJIMDPYKRMGMJJ-FNORWQNLSA-N 259.330 3.240 30 1 CGEF NC(=O)c1cccc2c1O/C(=C\c1ccc(Cl)cc1)C2=O 169348799 FGZBIWIBURSQSP-JYRVWZFOSA-N 299.713 3.055 30 1 CGEF C[C@@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C=O)[C@@H]1CCC2=O 1857622016 IMIRMQOMASATMY-CJBAZIHXSA-N 298.382 3.042 30 1 CGEF O=C1OC2=C/C(=C\c3ccccc3)C(=O)c3cccc1c32 1856561 VZKBZDSIMWBJAJ-FMIVXFBMSA-N 274.275 3.478 30 1 CGEF C=C(C)c1cc(O)c2c(c1C)[C@H](C)C[C@H](OC(C)=O)C2=O 2356554561 RHVCJEFKAVVDCB-OTYXRUKQSA-N 288.343 3.355 30 1 CGEF CCCCCCC[C@H](O)C=CC#CC#CCCCO 2356572326 XOENZUAFVYYLIG-KRWDZBQOSA-N 262.393 3.043 30 1 CGEF C=CC=C[C@@H]1[C@H](O)CCC[C@]12CCC[C@H](CC=C)N2 2356668339 NDUJMZYUYZWLLS-YLFCFFPRSA-N 261.409 3.347 30 1 CGEF COc1cc2c3c(c1)O[C@@H](c1ccc(C#N)cc1)[C@@H](C2)C3=O 587428298 JMTOTMHUHISXNQ-KSSFIOAISA-N 291.306 3.056 30 1 CGEF N#Cc1cccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c12 587033979 ASGZIWOKZFGHPR-ZDUSSCGKSA-N 295.367 3.353 30 1 CGEF O=C1C2=CCC=C[C@H]2Oc2ccc(Br)cc21 169693779 XMLSZAHSKFZIJX-LLVKDONJSA-N 277.117 3.279 30 1 CGEF C=CC[C@@]1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21 35838084 VYYVCKMHOOZGSL-QGZVFWFLSA-N 280.327 3.193 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(N)c1 587908828 DFVJRTVMQSWIRV-UHFFFAOYSA-N 293.153 3.379 30 1 CGEF O=C(/C=C/c1ccc(O)c(O)c1)c1cc2ccoc2cc1O 103277205 SNMGTTXBAOGJMK-HNQUOIGGSA-N 296.278 3.446 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@H](OC(C)=O)[C@@H]12 2356585215 HQYCGRFKNPIXFB-JJTUDDRGSA-N 280.408 3.318 30 1 CGEF C=CCCCCCCCCC=CC[C@H](O)C[C@H](O)CO 2356627814 XGZOTDFONIAWEC-IRXDYDNUSA-N 284.440 3.344 30 1 CGEF C=C[C@H]1CN2CC[C@H]1C[C@H]2Cc1ccnc2ccc(O)cc12 2356784411 ONIPOSXLSBFFOM-DZKIICNBSA-N 294.398 3.379 30 1 CGEF O=[N+]([O-])c1ccc(OCC#Cc2cccs2)cc1 40753963 GPRVBEYUDBKCPZ-UHFFFAOYSA-N 259.286 3.087 30 1 CGEF CCCCCCCS(=O)(=O)/C=C/c1ccc(O)c(O)c1 1857546935 WEVNMUOQSXRULL-PKNBQFBNSA-N 298.404 3.454 30 1 CGEF C=CCCCCCCCCC(=O)N[C@H]1CCCCNC1=O 13608865 SFOIINVXLHXLKG-HNNXBMFYSA-N 294.439 3.078 30 1 CGEF C[C@]1(c2ccccc2)CC2=C(O1)c1ccccc1C(=O)C2=O 169328871 DFHIEOPTQDBCGW-LJQANCHMSA-N 290.318 3.499 30 1 CGEF CCCCCCC/C=C\C(=O)C#CC#CCCCO 43393618 VYVJXCAVXZCPDB-KAMYIIQDSA-N 260.377 3.252 30 1 CGEF N#Cc1c(-c2ccccc2)nc(S)nc1N1CCCCC1 96910384 MNLBQXRHEKOUCM-UHFFFAOYSA-N 296.399 3.294 30 1 CGEF C[C@]12CCC(=O)C=C1Cc1c2nc2cccc3c2c1CC3 587215597 QWQAPCDTWHHZOA-IBGZPJMESA-N 275.351 3.437 30 1 CGEF CC[C@@]1(CN(C)C)CC/C(=C\c2ccc(OC)cc2)C1=O 5808319 WLVBLZIKYHODFR-XOVFHRFOSA-N 287.403 3.400 30 1 CGEF COc1cccc2c1CCC(=O)/C2=C/c1ccc(O)cc1 103072636 FVTLPXMOORYQQZ-LFIBNONCSA-N 280.323 3.457 30 1 CGEF CN(O)/C=C\C(=O)c1ccc(-c2ccccc2)cc1 26022625 ZZYCZRUJXOZHRM-QXMHVHEDSA-N 253.301 3.371 30 1 CGEF COc1ccc2/c(=N\N=C\c3ccccc3)cc(C)[nH]c2c1 45186580 FACSCIBTNBDOJV-XDHOZWIPSA-N 291.354 3.420 30 1 CGEF C=CCOc1cc(F)c(Cl)cc1[C@H]1C[C@H]1CN 653707672 CMOZDUCOPMSEEJ-IUCAKERBSA-N 255.720 3.106 30 1 CGEF CC1=CC[C@@H]2C3=C(OCC3)O[C@H]2C[C@@H](C)CCC1=O 2356330103 ORTVZCQKJBVOMB-NVBFEUDRSA-N 262.349 3.359 30 1 CGEF COC(=O)[C@@H]1CCC=C(C)C(=O)[C@@H]2CC(C)(C)C[C@H]12 2356677530 SKDVDFOLTUIXCA-JHJVBQTASA-N 264.365 3.137 30 1 CGEF N#C[C@@H](c1cccc(O)c1)[C@@H](C#N)c1cccc(O)c1 27425109 UMROKGUTNSZNIQ-HOTGVXAUSA-N 264.284 3.012 30 1 CGEF C=CCCO[C@@H]1CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587403157 KHKXHGCRBSFLQF-WBVHZDCISA-N 287.359 3.036 30 1 CGEF NC(N)=Nc1ncc(Cl)c2ccc(-c3ccccc3)cc12 26974472 XHXANQKZHSJXML-UHFFFAOYSA-N 296.761 3.460 30 1 CGEF COC(=O)[C@H]1C(O)=C/C(=N\Cc2ccccc2)CC1(C)C 26667843 VYRSALNREUAHPK-COYFKBPASA-N 287.359 3.289 30 1 CGEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C(O)=C4CC[C@@H]3[C@H]1CC[C@H]2O 503905178 GXHBCWCMYVTJOW-NCFAWOLLSA-N 290.403 3.375 30 1 CGEF biogenic CCCCCCCCc1ccc2nc([C@@H](N)CO)[nH]c2c1 38149384 XKKHMNGIHWTYAT-AWEZNQCLSA-N 289.423 3.458 30 1 CGEF N#Cc1ccc(/C=C/C(=O)c2ccc(F)c(O)c2)cc1 1857607022 XBYOCDQVJPDARA-VMPITWQZSA-N 267.259 3.299 30 1 CGEF C=CCn1cc([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)cn1 963099211 AANLNTFZERZMSN-YJBOKZPZSA-N 297.377 3.318 30 1 CGEF C=C(C)/C=C/c1c(OC)c2ccccc2n(C)c1=O 15261876 KUJRJLUCKWRGPV-MDZDMXLPSA-N 255.317 3.136 30 1 CGEF endogenous,in-man COc1ccccc1/C=C/C(=O)/C=C/c1cccn1C 1857630625 DSONFTGHBJHMHF-WGDLNXRISA-N 267.328 3.329 30 1 CGEF N#CCNC(=O)[C@@H]1CCCC[C@H]1/C=C\c1ccccc1 28567919 UREZPBLTPAETBD-JVSIQZEQSA-N 268.360 3.146 30 1 CGEF C=CCCC[C@@H](C=CC=CC#CC#CC#CC)OC(C)=O 2356491642 NVSMMABWNOXYSG-IBGZPJMESA-N 280.367 3.417 30 1 CGEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC(=O)O 2356652704 MWKMUMSWEZPDMP-LQKXBSAESA-N 266.381 3.232 30 1 CGEF C#C[C@@H](O)[C@]12CCC[C@@H]1[C@H]1CCC3=CC(=O)CC[C@@H]3[C@H]1CC2 253634701 IZGXVVBRWLAGSV-HUTLCRKWSA-N 298.426 3.493 30 1 CGEF C=C[C@H](C)N1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 100640214 UKEVPQXYIJDXEL-UHIXZJCNSA-N 271.404 3.491 30 1 CGEF CN(C)/C=N/c1c(C=O)c(C(C)(C)C)nn1-c1ccccc1 102409406 QQLKJQPKZQVLJX-LDADJPATSA-N 298.390 3.204 30 1 CGEF Cc1ccc(NC(=O)c2cc(F)cc(C#N)c2)cc1 58499048 GPAUCXWPLAZCSE-UHFFFAOYSA-N 254.264 3.258 30 1 CGEF CC1(C)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3[C@H](O)C[C@@H]12 2356489141 LSFSVKWQTQTFDP-PNBKFKSVSA-N 262.393 3.489 30 1 CGEF C=CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C 100871123 CJSCRZQGMXCHFS-XWIAVFTESA-N 271.404 3.493 30 1 CGEF C=CCCN1C[C@H]2CN(CCCC)C[C@H](C1)C2(C)C 100877676 HLZQAMFZGIEQSJ-HOTGVXAUSA-N 264.457 3.252 30 1 CGEF C=CC[C@@]1(C(=O)O)CCc2c1[nH]c1c(F)ccc(C#N)c21 38236417 GBRSGCDWLVKGNZ-MRXNPFEDSA-N 284.290 3.023 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(CC#N)c1 587908451 WIMULNKAJVCRIN-UHFFFAOYSA-N 282.730 3.209 30 1 CGEF CC(=O)O[C@@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 13306642 OMEOWFVOQASFOM-JTQLQIEISA-N 262.305 3.165 30 1 CGEF biogenic,in-vitro Cc1cccc2nc3c(nc12)-c1ccccc1/C3=N/O 1857542720 ZJWZDMQTDMVQQB-CYVLTUHYSA-N 261.284 3.145 30 1 CGEF Cc1ccc(/C=N/Nc2cnc3ccccc3n2)c(O)c1 103258015 CTORBAVUQGGGRG-GIJQJNRQSA-N 278.315 3.090 30 1 CGEF C[C@]12CC[C@@H]3C[C@H](CCO)CC[C@H]3[C@@H]1CC[C@@]21CO1 29134870 DONLFBKQBOTGOY-QEOLJSOUSA-N 264.409 3.380 30 1 CGEF COC(=O)C=C(C)CC[C@@H](C=CC(C)=O)C(C)C 2356455025 DQMYXKCBVPFZPS-AWEZNQCLSA-N 252.354 3.303 30 1 CGEF C=C(C)C[C@H](OCN1C=CN(C)/C1=C\N=O)C(=C)C 197055163 VFHDYZMLOQOABY-FYQHACEVSA-N 263.341 3.155 30 1 CGEF Cc1ccc(-c2nc3c(Cl)ccnc3[nH]2)cc1C#N 587188966 VYVBKUANNZEWGX-UHFFFAOYSA-N 268.707 3.458 30 1 CGEF CN(CC#N)CCCOc1ccc(Cl)cc1Cl 95921481 JOLLTTDMNJSZNT-UHFFFAOYSA-N 273.163 3.218 30 1 CGEF Cc1c(C(=O)Nc2ccc(F)c(F)c2)sc(N)c1C#N 1857555449 BDNWAKDTDAFCKS-UHFFFAOYSA-N 293.298 3.041 30 1 CGEF COc1ccc(C(=O)/C=C/c2cc(OC)ccc2O)cc1 1857642996 FTCBVBWNHHUMCA-WEVVVXLNSA-N 284.311 3.306 30 1 CGEF CC(=O)O[C@@H]1C[C@@]2(C)C[C@@H]([C@]13CO3)[C@@]1(C)CCC[C@]21C 2356546820 RPIPUNFNXUXZEF-HDKMNVHJSA-N 278.392 3.314 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CC[C@H](CC(C)(C)OC(C)=O)[C@@H]12 2356552883 GQZSYQVVFUYFMG-DLTWYDFYSA-N 280.408 3.462 30 1 CGEF C=C(C)[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(C)[C@H](O)C2 2356719361 WATWOEXGUMDWTP-HCVDEJBSSA-N 278.392 3.238 30 1 CGEF CCCCCC/C=C/[C@H]1CC2=C(O1)[C@H](O)CCC2=O 49784575 CPAQHEJNJNOQTQ-RMRLKUHTSA-N 264.365 3.280 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)CCO2 587910126 LCVZKWCWWLNRCO-UHFFFAOYSA-N 285.730 3.078 30 1 CGEF C#C[C@H]1CCC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447127 LYELBDOZWWTAEI-UCMVZMLTSA-N 282.339 3.005 30 1 CGEF COc1ccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2n1 587187423 GIKTZMHCTNHURV-JTQLQIEISA-N 278.315 3.261 30 1 CGEF C=C(CN(C)C)c1nc2cc(Cl)c(Cl)cc2[nH]1 587191666 WZOCDTZKEVEEQU-UHFFFAOYSA-N 270.163 3.445 30 1 CGEF C=C(C)[C@@H]1CC=C(C)[C@H](OC)CCC2=C[C@@H]1OC2=O 1857574574 OFCWVOGQWIXVGJ-ZNMIVQPWSA-N 262.349 3.176 30 1 CGEF CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(F)cc1 1772575744 UCIXDFNYZXVOPF-UHFFFAOYSA-N 281.286 3.068 30 1 CGEF Fc1ccccc1/C=N/Nc1cnc2ccccc2n1 103258041 HUPYRFVEIFTUOJ-GIJQJNRQSA-N 266.279 3.215 30 1 CGEF CCCCCCCC=CCC#CC#CC(=O)CCO 2356391143 RPEMWJNKCDMNGA-UHFFFAOYSA-N 260.377 3.252 30 1 CGEF CC(C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO 84604369 UQOFIYQZYJCFEY-UHFFFAOYSA-N 285.343 3.154 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC[C@@H]3O[C@]3(C)[C@H]2C1 2356475325 YAZOQWOBQZOSEM-CYHVGBIXSA-N 250.338 3.001 30 1 CGEF CCCSCC1=C(O)C(=O)c2ccccc2C1=O 95593941 SPHXXKPHIDZQBP-UHFFFAOYSA-N 262.330 3.021 30 1 CGEF CC[C@H](S)[C@@H](C)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587454039 VZRSJFMWIOAQEB-VCLMITJVSA-N 292.400 3.156 30 1 CGEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(C)=O)C[C@@H]12 158281262 DPXBPEOSQDXEQD-RZGPYFJGSA-N 290.359 3.092 30 1 CGEF N#Cc1cc(F)cc(C(=O)NC2C3CC4CC(C3)CC2C4)c1 58487425 PQUXLDKSPBFZTM-UHFFFAOYSA-N 298.361 3.252 30 1 CGEF C=C1C(=O)O[C@@H]2C=C(C)C[C@@H](OC(C)=O)C=C(C)CC[C@H]12 2356728841 VXFNVIHVVVUWQL-ARFHVFGLSA-N 290.359 3.092 30 1 CGEF O=C1C=C[C@@]2(CC1)C(COCc1ccccc1)=CC[C@@H]2CO 653799294 BBHBYVMLXQWNLR-APWZRJJASA-N 298.382 3.047 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2c(Cl)ncc(F)c2[nH]1 587157702 DXJDISTZNILHRZ-UHFFFAOYSA-N 290.660 3.428 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C#N)c(C)c1)O2 587387285 QBQRPJORJQEVFM-KRWDZBQOSA-N 292.338 3.464 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnn(C2CC2)c1 587909669 YFLVMRTVEKTVGV-UHFFFAOYSA-N 272.735 3.280 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2nc[nH]c2c1O 587903082 WENCOQOPTAQLRA-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF C=CC[C@@](C)(N)c1nc2cc(F)cc(Br)c2[nH]1 587258020 UDTLOTMWIHRKFB-GFCCVEGCSA-N 298.159 3.215 30 1 CGEF C#CCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O 15146353 ZOHSBTYPSYCTIC-MBQXWXBHSA-N 278.392 3.363 30 1 CGEF CC(=CC(=O)O)CC[C@H]1C(C)=CC(=O)CC1(C)C 2356325713 ZFJSQMZNZSWOPM-ZDUSSCGKSA-N 250.338 3.359 30 1 CGEF COc1cccc(NC2=C(C)C(=O)c3ccccc3C2=O)c1 103138822 NZWAMWBKDPSZLF-UHFFFAOYSA-N 293.322 3.460 30 1 CGEF C=C[C@@H](O)/C=C/C#C[C@@H](O)/C=C/CCCCCCC 85831960 LCHMNLCUPRABCV-WVXIPPFSSA-N 262.393 3.371 30 1 CGEF endogenous,in-man C=CCc1cccc2nc(-c3cnc(N(C)C)nc3C)[nH]c12 587195293 SWTIPAIZJLFALP-UHFFFAOYSA-N 293.374 3.123 30 1 CGEF N#Cc1ccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2c1 587057237 OQXBRYIFSMZQPF-ZDUSSCGKSA-N 296.761 3.330 30 1 CGEF CC(C)(O)c1cc2c(-c3ccc(C#N)cc3)nccc2[nH]1 1772630556 DWAYKCYORCQLGR-UHFFFAOYSA-N 277.327 3.329 30 1 CGEF COC(=O)[C@@]1(C)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169372805 JFPRTDXRHXOBRN-FXBSTXGRSA-N 288.387 3.447 30 1 CGEF C#Cc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O 1857570874 RGLCHFYKGZIUER-MHWRWJLKSA-N 266.256 3.032 30 1 CGEF C=CCc1cc(-c2cc(/C=C/CO)ccc2O)ccc1O 1857749825 HILGOMZELFEVDM-HWKANZROSA-N 282.339 3.499 30 1 CGEF N#C[C@H](c1cccc(O)c1)[C@H](C#N)c1cccc(O)c1 27425113 UMROKGUTNSZNIQ-HZPDHXFCSA-N 264.284 3.012 30 1 CGEF CNCC12c3ccccc3C(C[C@H]1C#N)c1ccccc12 103229350 GBCWVDGMFCDITI-ISWZSGDOSA-N 274.367 3.181 30 1 CGEF C=C(C)n1c(=O)n(C(=O)CCC(C)C)c2ccccc21 103204884 ZPUMGMXYLZYQPS-UHFFFAOYSA-N 272.348 3.370 30 1 CGEF COc1ccccc1/C=N/Nc1cnc2ccccc2n1 103257994 GZZIQGPUKYDSPI-VCHYOVAHSA-N 278.315 3.084 30 1 CGEF CC(C)c1ccc(N/N=C2\C(=O)Nc3cc(O)ccc32)cc1 66079349 ZBGGIAYNLODQTD-UHFFFAOYSA-N 295.342 3.284 30 1 CGEF Clc1ncc(C#Cc2ccccc2)c2ncncc12 36380737 KYFVQLKNPPVBEP-UHFFFAOYSA-N 265.703 3.078 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](OC(C)=O)C(=C)[C@@H]2C1 238752849 RPCIGMXYMZZJCY-AESZEHBQSA-N 292.375 3.332 30 1 CGEF CC#Cc1ccc(-c2ccc(C(=O)C(=O)OC)s2)s1 14620083 ALURPXNWYGHPFR-UHFFFAOYSA-N 290.365 3.204 30 1 CGEF CCc1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2 102922374 CZFXPIFDWCEULU-NXVVXOECSA-N 290.322 3.221 30 1 CGEF CC(=O)C=CC=C(C)C=CC1=C(C)C(=O)[C@H](O)CC1(C)C 2356706911 XCKNHAHISXKJLT-MRXNPFEDSA-N 288.387 3.311 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccnc(F)c1C=O 587917574 MEAVFHKTEYONFZ-UHFFFAOYSA-N 289.693 3.095 30 1 CGEF N#Cc1cc(O)cc(-c2nc3cc(F)cc(F)c3[nH]2)c1 587192246 XFICTQMHDIHKIU-UHFFFAOYSA-N 271.226 3.085 30 1 CGEF Brc1ccnc2[nH]c(C#Cc3ccccc3)nc12 587953360 IUSDUMSNBRVIDP-UHFFFAOYSA-N 298.143 3.120 30 1 CGEF CC1(C)[C@@H]2C[C@@H]1CC(=C\c1ccccc1)/C2=N\NC(N)=S 1772618410 CJNPXBVWVRMFOQ-ZMTHBMIUSA-N 299.443 3.325 30 1 CGEF C[C@@H](/C(S)=N/CCCn1ccnc1)c1ccccc1 13679638 FXMZGSXGXXTNAW-CYBMUJFWSA-N 273.405 3.405 30 1 CGEF CCCCCCCN(C)C(=O)n1nc2ccccc2n1 169333046 NOGCQFQXDVZDCY-UHFFFAOYSA-N 274.368 3.302 30 1 CGEF C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC(=O)O2 27320689 ZGOLSDWJIZVZJT-YQQAZPJKSA-N 272.344 3.098 30 1 CGEF C=C1[C@H]2CCN(C)[C@H]([C@H]3c4ccccc4N[C@@H]13)[C@@H]2CC 2356614028 FCWXLJIBTVFAQF-XZFSWKSHSA-N 268.404 3.481 30 1 CGEF N#C[C@H](c1ccc(O)cc1)[C@H](C#N)c1ccc(O)cc1 13470338 CVYGUAJDEHYTCH-HZPDHXFCSA-N 264.284 3.012 30 1 CGEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC[C@@H](OC(C)=O)C(C)=C2C1 2356330847 BXNPZLISNVPPDU-FRFSOERESA-N 292.375 3.476 30 1 CGEF CCCCCC[C@H]1O[C@@H](OC)C=C(CN(CC)CC)C1=O 103191337 PSSRGJLMYDNBHD-HZPDHXFCSA-N 297.439 3.165 30 1 CGEF COc1ccc(-c2ccc(/C=N/O)c(O)c2C)cc1 29136166 CGTGABZYPQAYEG-CXUHLZMHSA-N 257.289 3.184 30 1 CGEF CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@H]2O[C@@H]12 2356581317 RRGDSLGHBZGWTJ-KCQAQPDRSA-N 250.338 3.357 30 1 CGEF CCCCN(CC#N)Cc1coc(-c2cccc(OC)c2)n1 72103535 XJVPJNHGPMDYEX-UHFFFAOYSA-N 299.374 3.476 30 1 CGEF Cc1nc(C#Cc2ccccc2)c2n1-c1ccccc1OC2 299861547 IKSIFHQALKJIHI-UHFFFAOYSA-N 286.334 3.473 30 1 CGEF Cc1ccc(-c2nc3cccc(C#N)c3[nH]2)cc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c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587554164 JMERYRBKJXVIDH-UHFFFAOYSA-N 280.247 3.045 30 1 CGEF CCO/C=C(/C(C)=O)c1cc2c3c(cccc3n1)CC2 587213729 KOPCZIXPSLKFQV-UVTDQMKNSA-N 267.328 3.300 30 1 CGEF NS/C=N/N=C(\CCc1ccccc1)c1ccc(O)cc1 169696994 WGEGYMTXXRGHCX-WBLKYFKXSA-N 299.399 3.364 30 1 CGEF N#Cc1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1 40430127 ZECHSASRXYGVKD-UHFFFAOYSA-N 289.342 3.090 30 1 CGEF Cc1ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c2c1C 587187996 LYQAPKHLDRVTHV-UHFFFAOYSA-N 263.300 3.424 30 1 CGEF CNCc1ccccc1C#Cc1cc(Cl)ccc1OC 587901667 MMTUSTXYXCFISL-UHFFFAOYSA-N 285.774 3.468 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1occc1C)O2 587387724 VWOQLUPSUFZFGX-QGZVFWFLSA-N 296.326 3.253 30 1 CGEF Cn1cc(C2=CC(=O)C(=O)c3ccccc32)c2ccccc21 13862807 CXRJGYDUXHVJHT-UHFFFAOYSA-N 287.318 3.375 30 1 CGEF O=P(O)(O)[C@@H](S)c1ccc(Cl)cc1Cl 53242907 WJVBVZOYOCLGPI-ZETCQYMHSA-N 273.077 3.100 30 1 CGEF in-vivo C[n+]1c(C#Cc2ccccc2)sc2ccccc21 26744022 NZBNTRNQVGVITR-UHFFFAOYSA-N 250.346 3.126 30 1 CGEF CC/C(Cl)=N\OC(=O)Nc1ccc(C#N)cc1 73310217 ILPQFUUYYJDRHN-XNTDXEJSSA-N 251.673 3.069 30 1 CGEF COc1ccc(O)c2c1C(=O)C(CCC=C(C)C)=CC2=O 49113663 OVTNFJRJFLMYCD-UHFFFAOYSA-N 286.327 3.453 30 1 CGEF Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1C#N 587189165 ZRMZECQDGQTYSO-UHFFFAOYSA-N 278.271 3.318 30 1 CGEF Cc1ccc(C)c2[nH]c(-c3ccc(O)c(C#N)c3)nc12 587188206 OVTYJKGCKVUNQC-UHFFFAOYSA-N 263.300 3.424 30 1 CGEF N#Cc1ccc2c(C(=O)c3cnc4ccccc4n3)coc2c1 587277625 BDZMUDYXYBIJGI-UHFFFAOYSA-N 299.289 3.479 30 1 CGEF COc1ccc2c(c1)CCC(=Cc1ccccn1)C2=O 1857609890 YCNZTLIIMYAKCG-UHFFFAOYSA-N 265.312 3.303 30 1 CGEF CCC1(CC)CC(=NNS(=O)(=O)c2ccc(C)cc2)C1 5781489 IXWLSXKPNFSNNM-UHFFFAOYSA-N 294.420 3.230 30 1 CGEF C=CC(C)(C)c1cc2cc(C=O)c(OC)cc2oc1=O 14657649 FDEDPYZLNYHMQZ-UHFFFAOYSA-N 272.300 3.078 30 1 CGEF C[C@H](C(=O)O)c1ccc(C[C@H]2CCCC/C2=N/O)cc1 100819697 KWNVJIHRVMOOPH-GBXRSTFDSA-N 275.348 3.438 30 1 CGEF CCCC[C@H](O)C=CC(=O)CCc1ccc(O)c(OC)c1 2356528270 SEWFXECKZBLANJ-AWEZNQCLSA-N 292.375 3.010 30 1 CGEF Cc1cccc(C#CCNC(=O)Nc2cccc(Cl)c2)n1 40567976 INFYOIFXQPRUOY-UHFFFAOYSA-N 299.761 3.217 30 1 CGEF CCOC(=O)c1csc(NN=C2CCC(C)CC2)n1 43014857 IJWRYQNRJUVWGC-UHFFFAOYSA-N 281.381 3.298 30 1 CGEF CCc1nc(C)n(CC)c1Oc1cc(C#N)cc(C#N)c1 140628251 QZUHMCRHYOVMSA-UHFFFAOYSA-N 280.331 3.309 30 1 CGEF N#Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c[nH]1 587522084 CZAXXXZETWTKLE-KRWDZBQOSA-N 292.338 3.472 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2nccnc2n1 587912970 DHXLQJLCOZAFAJ-UHFFFAOYSA-N 295.729 3.087 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccoc1C(=O)O 587903442 FWYXZAJNZKARHQ-UHFFFAOYSA-N 276.675 3.040 30 1 CGEF COc1cc2c3c(c1)O[C@](CC#N)(C(C)(C)C)[C@@H](C2)C3=O 587426681 FDRFCWVVUDIRRE-SJCJKPOMSA-N 285.343 3.141 30 1 CGEF O=C(OC[C@@H]1CC#CC=CC#CCC1)c1ccccc1 253712083 RVCOXNGEVQIPOR-MRXNPFEDSA-N 264.324 3.207 30 1 CGEF CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)CC(=O)O 2356377944 QLIJDZRMCHOSHG-ZWNOBZJWSA-N 252.354 3.439 30 1 CGEF CO/N=C1/C=C(C#Cc2csc(CF)n2)CCC1 58563930 PQFTVQABLXGQCF-LFIBNONCSA-N 264.325 3.077 30 1 CGEF SC[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 26006743 XOMWDMUIQFMHJN-OAHLLOKOSA-N 296.399 3.123 30 1 CGEF C#CC=CCCCCCCCC=C1C(=O)O[C@@H](C)[C@@H]1O 2356532020 DWAMNBGASIBTHN-HOCLYGCPSA-N 276.376 3.139 30 1 CGEF O=C(C=Cc1ccccc1)OC[C@H]1O[C@@H]1c1ccccc1 2356550200 CKSXREGEQBDBQM-SJLPKXTDSA-N 280.323 3.383 30 1 CGEF C=C1CC[C@H](O)[C@]2(C)CCC[C@H]([C@H](O)C(C)C)[C@@H]12 2356605080 SCGZRCRARKQYRA-RBZJEDDUSA-N 252.398 3.137 30 1 CGEF CC(=O)[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@]1(C)O 2356735449 AGKHZMNODLLLGS-QMCVQRASSA-N 278.392 3.058 30 1 CGEF C=C1CCN(c2nc(C3CC3)nc(NC3CC3)c2C)CC1 34802266 AIDPXYQPEWPREA-UHFFFAOYSA-N 284.407 3.393 30 1 CGEF C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)CCOCC1 36381156 RGUZMOUSOYBVGK-UHFFFAOYSA-N 296.390 3.013 30 1 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)CC2=O 34864983 FONRQGOIDLCXEF-UHFFFAOYSA-N 264.328 3.428 30 1 CGEF O=C(/C=C/C=C/c1ccc(-c2ccccc2)cc1)NO 42964392 ZKTDNDPZXGIREF-REZHQCRGSA-N 265.312 3.428 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C=O)cc1 587905520 XTNUMXKDSNFYTD-UHFFFAOYSA-N 298.725 3.130 30 1 CGEF COc1ccc(Cl)cc1C#Cc1[nH]nc2cc(N)ccc12 587912384 NKDZMSMJPZMDHK-UHFFFAOYSA-N 297.745 3.207 30 1 CGEF CC[C@@]1(C)C[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 586891026 QRSCJRMVDCMBJB-CPFSXVBKSA-N 260.728 3.387 30 1 CGEF Cc1cc2[nH]c(COc3ccc(C#N)cc3)nc2c(C)n1 587191839 YXXJTPYDVHUXGZ-UHFFFAOYSA-N 278.315 3.025 30 1 CGEF Cc1cccc(/N=N\c2c(O)nc(O)c(C#N)c2C)c1 15974578 PSTXMNJURSNPTF-ZCXUNETKSA-N 268.276 3.397 30 1 CGEF Fc1cccc(F)c1C#Cc1ccc2c[nH]nc2c1 1857771436 MWBGFKFQKGMDTF-UHFFFAOYSA-N 254.239 3.241 30 1 CGEF Cc1nc(C#Cc2ccc(N3CCCCC3)nc2)cs1 115642010 MWLYQXXLKOXXFH-UHFFFAOYSA-N 283.400 3.237 30 1 CGEF CC(C)(O)c1nc2cc(Cl)c(Cl)cc2n1CC#N 28890258 ZVEZBRRNYJQQCY-UHFFFAOYSA-N 284.146 3.094 30 1 CGEF C=C[C@](C)(O)CCC=C(C)COC(=O)CC(C)C 2356521737 KJYMNPLQWSOOKV-HNNXBMFYSA-N 254.370 3.239 30 1 CGEF CCCC/N=C(\NCCCC)[C@H]1COc2ccccc2O1 27987427 PBFGWDUBXQPNJC-MRXNPFEDSA-N 290.407 3.415 30 1 CGEF C#C[C@@H](O)[C@]12CCC[C@@H]1[C@@H]1CCC3=CC(=O)CC[C@@H]3[C@H]1CC2 253634703 IZGXVVBRWLAGSV-IOXPTURASA-N 298.426 3.493 30 1 CGEF COc1ccc(Cl)cc1C#Cc1[nH]nc2ncccc12 587912682 VKHAALYEEGEOFQ-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF CC(=CC(=O)CC(C)C)CCCC1=CC(=O)OC1 2356427719 LDGXFWIFNMRTMA-UHFFFAOYSA-N 250.338 3.201 30 1 CGEF CC1=C/C(=N\Nc2ccccc2C(=O)O)C(C)=C(C)C1=O 100587433 NTLQQDCNVCKOLW-NBVRZTHBSA-N 284.315 3.018 30 3 CGEF C=C(C)[C@@H]1C(=C)[C@H](OC(=O)[C@@H](C)CC)C=C[C@@H]1OC(C)=O 2356446332 FNRLLDGWMDZJKR-BJKJVOPESA-N 292.375 3.194 30 1 CGEF CCCN(O)C(=O)Cc1ccc(OCc2ccccc2)cc1 29545557 UVQVCBMBHFKYJA-UHFFFAOYSA-N 299.370 3.436 30 1 CGEF C=C(C)[C@@H]1[C@@H]2[C@H](OC(C)=O)C[C@H](C)[C@@H]3[C@@H](OC)C=C(C)[C@]132 2356793200 KHNWYKYFEPSZJF-YCVJWZEZSA-N 290.403 3.358 30 1 CGEF O=C1Cc2cc(-c3cc4ccccc4o3)ccc2C(=O)N1O 73198944 IIOOGWUJPHZODX-UHFFFAOYSA-N 293.278 3.014 30 1 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C/C2=N/O 45320929 LMKPBKZHGVGOGJ-CYVLTUHYSA-N 279.343 3.423 30 1 CGEF CC(=O)OC[C@]1(C)[C@@H]2CC[C@@H](C)[C@]13CC(=O)C(C)=C3C2 238740124 HOZGRWKWFBNNJN-IXZQUYOESA-N 276.376 3.281 30 1 CGEF N#Cc1cc(Cl)c2nc(-c3ccc(CO)cc3)[nH]c2c1 586895523 LCYVZYUMALRIBK-UHFFFAOYSA-N 283.718 3.247 30 1 CGEF C[C@@H](Sc1ncccn1)c1nc2ccc(C#N)cc2[nH]1 586962071 ODHXQLFRFTVPJL-SECBINFHSA-N 281.344 3.078 30 1 CGEF COC(=O)C[C@@H]1CCC(=O)C1=CC1CCCCC1 1857648815 ZCXORXPNCCFBPR-LBPRGKRZSA-N 250.338 3.035 30 1 CGEF C=C(CO)[C@H]1CCC(C)=C([C@H](C)CCC(=O)O)C1 2356337196 RYQNGHWRMOMJPK-YPMHNXCESA-N 252.354 3.152 30 1 CGEF C=C(C[C@@H](O)C(C)=CCCC1=CC(=O)OC1)C(C)C 2356428465 MLDBFIQKOFQUHZ-OAHLLOKOSA-N 264.365 3.159 30 1 CGEF CC1=C/C(=C2\C[C@H](c3ccc(Cl)cc3)NN2)C(=O)C=C1 100492709 LIKZFIPCZYMQFJ-JNINTMOKSA-N 286.762 3.218 30 3 CGEF CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNC(=O)c1ccccc1 2356481084 CCVJNEICICWCDO-KBXCAEBGSA-N 283.371 3.326 30 1 CGEF COc1ccc(C2=C(O)c3ccccc3C2=O)cc1 54567 WNOPBAJCKDBBSI-UHFFFAOYSA-N 252.269 3.318 30 1 CGEF biogenic O=C1/C(=C/c2c[nH]c3ccccc23)Oc2cc(O)cc(O)c21 49071246 BMFNJUDIGQHUBL-WCSRMQSCSA-N 293.278 3.195 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3cncc(C)c3[nH]2)cc1 587965551 MTEILWYIRVJCFN-FPLPWBNLSA-N 277.327 3.471 30 1 CGEF N#Cc1ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c1 586905826 DIUQWAMOADDBFX-NVNXTCNLSA-N 287.278 3.103 30 1 CGEF CO[C@H]1C[C@H](C)[C@H]2c3occ(C)c3C(=O)C=C(C)[C@H]12 14453133 CRFQMYMTPWUTGB-JQWOWJDXSA-N 260.333 3.485 30 1 CGEF O=C1C(=O)c2ccccc2C2=C1C[C@H](c1ccccc1)O2 169328849 FWWUHHCGSZBPMS-OAHLLOKOSA-N 276.291 3.325 30 1 CGEF CC(C)C(=O)[C@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 169719722 QTIWLVPXAUOCOI-NSHDSACASA-N 298.264 3.009 30 1 CGEF CC(C)N(O)C(=O)/C=C/c1ccc2ccccc2c1 27656475 YSPUHKNSTMTKLQ-CSKARUKUSA-N 255.317 3.479 30 1 CGEF C[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)nc1 103180950 ZUFRECCMZPLPLV-ONGXEEELSA-N 279.771 3.098 30 1 CGEF Cc1nc2c(OCc3ccc(F)cc3)cccn2c1CC#N 28001004 LKHZFAIMPYYKTE-UHFFFAOYSA-N 295.317 3.427 30 1 CGEF C=C(C)[C@@H]1CC=C(CCC=C(C)C(=O)O)[C@H](O)C1 2356501093 NPVKVOUUKIDUTL-ZIAGYGMSSA-N 250.338 3.071 30 1 CGEF N#C[C@@H](c1ccc(O)cc1)[C@@H](C#N)c1cccc(O)c1 27431893 BADKZHZZWRDDGZ-HOTGVXAUSA-N 264.284 3.012 30 1 CGEF COC1=CC(=O)C2=C(C[C@@]3(C)CCC=C(C)[C@H]3C2)C1=O 2356643856 JAAVCMIVHLOCJJ-CXAGYDPISA-N 272.344 3.122 30 1 CGEF Cn1c2c(c3cc(O)ccc31)CCC1=CC(=O)CC[C@@]12C 40564581 LLDGCJASFCPRFD-SFHVURJKSA-N 281.355 3.377 30 1 CGEF C/C(=N\OC(=O)/C=C/c1ccccc1)c1nccs1 49068335 MPNYRZDWPNJYCW-LLDULDGKSA-N 272.329 3.124 30 1 CGEF CCCCCCCc1c(C)n(O)c(C)c(C(C)=O)c1=O 95582490 KZHQMPODKRYZCX-UHFFFAOYSA-N 279.380 3.418 30 1 CGEF Cc1[nH]c2ccccc2c1[C@H](C(=O)NO)c1ccccc1 299861148 KOWJKWAPDKWFLN-MRXNPFEDSA-N 280.327 3.114 30 1 CGEF Cc1cc(C#N)cc(-c2cc(-n3cccn3)ccn2)c1 473090784 PELVQDREOGRQCZ-UHFFFAOYSA-N 260.300 3.114 30 1 CGEF Cc1ccc(C(=O)/C=C/c2nc3cncc(C)c3[nH]2)cc1 587965549 MTEILWYIRVJCFN-BQYQJAHWSA-N 277.327 3.471 30 1 CGEF CCCCN=C1C=C(O)C(=NCCCC)C=C1O 1857623265 XEWQEFLPRCJWIE-UHFFFAOYSA-N 250.342 3.366 30 1 CGEF C=CCc1ccc(OC)c(-c2cc(C=O)cc(O)c2O)c1 96909630 XUHOPCGXTWWZNK-UHFFFAOYSA-N 284.311 3.314 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)nc1 587908521 ZFQWWJIIFZEEGZ-UHFFFAOYSA-N 268.703 3.015 30 1 CGEF N#Cc1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586903056 NEGBJNOSSDMDMI-XJKSGUPXSA-N 275.311 3.004 30 1 CGEF N#Cc1ccc(OCc2nc3ccnc(Cl)c3[nH]2)cc1 587189597 DJSHSTGVNNPFJH-UHFFFAOYSA-N 284.706 3.062 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1C#N 587901369 AAGVIRNNLNFCRC-UHFFFAOYSA-N 282.730 3.202 30 1 CGEF N#CN=C(Nc1ccccc1)NC12CC3CC(CC(C3)C1)C2 1772604434 ZDPUOHUZUSEUCC-UHFFFAOYSA-N 294.402 3.494 30 1 CGEF CC(C)c1ccccc1NC(=O)/N=C1\CCCN1C 169315545 JLUMHKBRXQQMLB-SAPNQHFASA-N 259.353 3.466 30 1 CGEF C/C(=N\N=C(\N)S)c1cccc(-c2ccccc2)c1 13580125 OEMPMQMUBMCYOI-GZTJUZNOSA-N 269.373 3.322 30 1 CGEF COC(=O)[C@@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27727975 JFPRTDXRHXOBRN-OYYDLILQSA-N 288.387 3.447 30 1 CGEF C=C(C)[C@@H](C)C[C@@H](O)C(C)=CCCC1=CC(=O)OC1 2356577764 PRBBTMOZJSVGSU-DZGCQCFKSA-N 264.365 3.159 30 1 CGEF CCCCCCCC=CC=CCCC=C[C@@H](O)[C@@H](N)CO 2356664316 PZVYDNWEQXJZPQ-ZWKOTPCHSA-N 295.467 3.476 30 1 CGEF CC(C)(C)N=C1N=[S@@](=O)(c2ccccc2)OC1(C)C 2356818625 DUTJAYABHFXLJZ-LJQANCHMSA-N 280.393 3.434 30 1 CGEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3C[C@H]3C)cn2)c1 72183939 HEZWNYVHRXIQGX-IEDJFLIBSA-N 297.358 3.331 30 1 CGEF O=C(O)c1ccccc1/N=C/c1coc2ccccc2c1=O 40943016 JHNVXSSFYWVUAO-GIJQJNRQSA-N 293.278 3.242 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)cc1N 587900287 KARWLVQGDDNOQY-UHFFFAOYSA-N 286.762 3.221 30 1 CGEF C[C@H](CCC(=O)O)Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587960988 OJHVCWQXZDQJPN-MRVPVSSYSA-N 291.738 3.131 30 1 CGEF Clc1cc2nc(C#Cc3ccccc3)[nH]c2cn1 587953253 GRMUJJAMYXEQGD-UHFFFAOYSA-N 253.692 3.011 30 1 CGEF C[C@H](C#N)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772657197 GTJLKUSQOWLDDP-IJLUTSLNSA-N 294.362 3.039 30 1 CGEF Cc1nc(C#Cc2ccc(N3C[C@H]4CC[C@H]3C4)nc2)cs1 169698710 FAPMZVXHGYWYBZ-HOCLYGCPSA-N 295.411 3.235 30 1 CGEF C=C[C@]1(C)CC[C@@](C)([C@H](C)C(=O)C=CC(C)(C)O)O1 2356396361 IYHIOPKYJASMTA-WQVCFCJDSA-N 266.381 3.033 30 1 CGEF CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/C3CC3)[C@H]1C2 100713470 HSBXJWCCDJBVER-SQIDCFQKSA-N 297.398 3.033 30 1 CGEF CC(=O)OC[C@@]1(C)[C@H]2CC[C@@H](C)[C@@]13CC(=O)C(C)=C3C2 2356416850 HOZGRWKWFBNNJN-NGDYIBGOSA-N 276.376 3.281 30 1 CGEF C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/[C@H](OC(C)=O)[C@@H]12 33849088 ORJVLIMAQARNOU-SWROZEMLSA-N 290.359 3.092 30 1 CGEF in-vitro CCCCCCCCc1ccc2nc([C@H](N)CO)[nH]c2c1 38149375 XKKHMNGIHWTYAT-CQSZACIVSA-N 289.423 3.458 30 1 CGEF CCCCCCC[C@H](O)/C=C/C#CC#C[C@H](O)CC 85832004 VPAZVTJVMAHSHH-ODQHEUEKSA-N 262.393 3.042 30 1 CGEF CC(C)C[C@H](Nc1ccc2ccccc2c1)C(=O)NCC#N 82065323 VOANKADJRYHBSU-KRWDZBQOSA-N 295.386 3.306 30 1 CGEF N#C[C@@H]1CCC/C1=C(\F)CNCc1ccc(F)cc1 13611662 NREDMAXQKPQGQT-TZFAWSOVSA-N 262.303 3.463 30 1 CGEF CCC[C@@H](C(=O)c1ccc(C#N)cc1)N1CCCC1 13682066 AQQRGNNYEPRIIF-HNNXBMFYSA-N 256.349 3.005 30 1 CGEF in-vivo Cc1ccc2c(c1)NC(=O)CC(c1cccc(C#N)c1)=N2 101095290 FYMZUWKUNBPAQE-UHFFFAOYSA-N 275.311 3.330 30 1 CGEF CCCC[C@@H](C=O)NC(=O)O[C@@H](CC)Cc1ccccc1 27085913 QQPGHYGBHVMSNJ-HOTGVXAUSA-N 291.391 3.492 30 1 CGEF COc1ccc2c(c1)/C(=C\c1ccc(O)cc1)C(=O)CC2 95574804 FARRSICDZZUUSZ-LICLKQGHSA-N 280.323 3.457 30 1 CGEF COc1cc2[nH]c(C=NOCc3ccccc3)nc2cc1F 587191248 WLYQLKFPDFJEJX-UHFFFAOYSA-N 299.305 3.261 30 1 CGEF N#Cc1cc(-c2nc3cc(Cl)c(F)cc3[nH]2)ccc1N 587250141 UKRXGNPMGLBGJC-UHFFFAOYSA-N 286.697 3.476 30 1 CGEF N#Cc1nc(Cl)cc2nc(-c3ncccc3Cl)[nH]c12 587064867 IJZJQJQCBSXHHX-UHFFFAOYSA-N 290.113 3.198 30 1 CGEF C/C(=N\OC(=O)Cc1ccccc1)c1nc2ccccc2o1 1857757275 ATXQTYIDVSLPJP-XDHOZWIPSA-N 294.310 3.338 30 1 CGEF CN(CC#CC#CC(C)(C)C)c1cccc2c1CCC(=O)N2 3966364 KZESNQOPNPWCSF-UHFFFAOYSA-N 294.398 3.060 30 1 CGEF N#Cc1c(O)nsc1Nc1cccc(Br)c1 34802615 YQLZQRYEZJCHRH-UHFFFAOYSA-N 296.149 3.226 30 1 CGEF N#CCCCOc1c2ccoc2cc2oc(=O)ccc12 38276965 KPRRRDROEWAXEN-UHFFFAOYSA-N 269.256 3.222 30 1 CGEF C#C/C=C\C[C@@H]1CCC[C@]2(CCC[C@@H](O)[C@H]2/C=C/C=C)N1 238778902 FQIWPVJJYOOITJ-NHNNALGRSA-N 285.431 3.350 30 1 CGEF Cc1ccc(C(=O)/C=C\c2nc3c(C)nccc3[nH]2)cc1 587964858 DGZLUWKAZDPIPO-FPLPWBNLSA-N 277.327 3.471 30 1 CGEF Cc1cccc2nc(N/N=C/c3ccc[nH]3)sc12 1772579323 MBHAKTPJBDBWFR-OVCLIPMQSA-N 256.334 3.379 30 1 CGEF CC#Cc1ccc(-c2ccc([C@@H](O)C(=O)OC)s2)s1 14620087 MCUWYHSZAFZJNC-CYBMUJFWSA-N 292.381 3.054 30 1 CGEF C=CC(=O)CC1=CC[C@H]2C(=N1)CC[C@]1(C)C(=O)CC[C@@H]21 169727054 FIEIOLFAAUUSOY-KEYYUXOJSA-N 271.360 3.256 30 1 CGEF CC#CC#CCCCCC=CC(=O)NC[C@@H](C)CC 2356438486 HTEAEKZTQDWCBO-INIZCTEOSA-N 259.393 3.292 30 1 CGEF CC1(C)CC(=O)C(/C=N/c2ccc3c(c2)OCO3)=C(O)C1 101871232 XUUKAQMMBQGWIN-CAOOACKPSA-N 287.315 3.319 30 1 CGEF C=C(C)c1ccc([C@H]2C[C@H]3CC[C@H](N3)[C@@H]2C(=O)OC)cc1 36270840 FIISMIHWBCMEDD-WCXIOVBPSA-N 285.387 3.117 30 1 CGEF CCc1cc(/C=N/c2ccc3c(c2)OCO3)c(O)cc1O 72116437 VEGHCLVTJGJUNQ-CAOOACKPSA-N 285.299 3.140 30 1 CGEF O=C(/C=C/c1ccc2c(ccn2Cc2ccccc2)c1)NO 84759406 YQLQCIOXDXYBHW-VQHVLOKHSA-N 292.338 3.208 30 1 CGEF O=C(C1=CC(=O)c2ccccc2C1=O)c1cccc(F)c1 95587717 NHOABJSHPUCFPB-UHFFFAOYSA-N 280.254 3.014 30 1 CGEF C=CCC(C)(C)c1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587954489 XFDCGAHEHSSYKW-UHFFFAOYSA-N 288.347 3.212 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(F)cccc1CO 587915346 LKOOBEUIKKQGNN-UHFFFAOYSA-N 290.721 3.380 30 1 CGEF CC(=O)c1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1 587189276 AUBIZJGVKVNDKF-UHFFFAOYSA-N 291.310 3.216 30 1 CGEF CC(C)(C)c1ccc(C#N)cc1NC(=O)Nc1cncnc1 19976 KJWLSAJZQJTBAB-UHFFFAOYSA-N 295.346 3.290 30 1 CGEF Cc1ccc(CSc2nc(C(=O)O)ccc2C#N)cc1 125894 IJTSOFKIZMMWJS-UHFFFAOYSA-N 284.340 3.252 30 1 CGEF COC1=C(c2ccccc2)C(=O)C[C@H](c2ccccc2)[C@H]1O 2356380353 BTBSHUXAPRZUAZ-CRAIPNDOSA-N 294.350 3.162 30 1 CGEF CO[C@H]1OC(O)=C(Cl)/C1=N/c1cc(C)ccc1C 104091036 PGCBTLDJYMCWTK-WZMONFQBSA-N 267.712 3.345 30 1 CGEF CCNC[C@@H]1C[C@H]1c1cccc2cc(C#N)ccc12 28960309 XBSVPEQHMQFQLW-WMLDXEAASA-N 250.345 3.424 30 1 CGEF CC[C@@H]1COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 28373778 RHIBNDADPVEGEV-SNVBAGLBSA-N 256.301 3.015 30 1 CGEF CCCCCCCCCc1ccc([C@@H](O)[C@@H](N)CO)s1 36079865 AYACEQYSEMZDCS-HOCLYGCPSA-N 299.480 3.394 30 1 CGEF N#Cc1c2ccccc2cn1CCCN1CCCCC1 36188004 ZCPCLXNBSZGQIT-UHFFFAOYSA-N 267.376 3.389 30 1 CGEF CCCCCCC[C@@H]1OC(=O)c2cc(O)c(O)c(O)c21 85835675 KSJWJETYRIELOC-NSHDSACASA-N 280.320 3.375 30 1 CGEF Cc1onc(-c2ccccc2)c1COc1ccc(C#N)cn1 143665770 FYYZBZJEULZXAP-UHFFFAOYSA-N 291.310 3.496 30 1 CGEF C#C[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587406508 SBCUGYYKSTUPFQ-SFHVURJKSA-N 277.323 3.071 30 1 CGEF C#C[C@@H]1CCC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587403053 CEUHABXWGLJIAF-SJKOYZFVSA-N 269.344 3.105 30 1 CGEF N#C[C@H](c1ccc(O)cc1)[C@@H](C#N)c1ccc(O)cc1 13470337 CVYGUAJDEHYTCH-IYBDPMFKSA-N 264.284 3.012 30 1 CGEF COc1cc(O)c(C(=O)C=Cc2ccccc2)cc1O 2356284008 KKLVUKKPZSUKDJ-UHFFFAOYSA-N 270.284 3.003 30 1 CGEF C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)CC(=O)C[C@]57[C@@H]([C@H]2C[C@H]1C[C@H]37)N4C6 238774935 ULNMNTRLMCFPLP-FLATUHHWSA-N 295.426 3.031 30 1 CGEF C=C(C(=O)c1ccc(OC)cc1)[C@@H](O)c1ccccc1F 299867996 ZCNSKFMEPCVKAS-QGZVFWFLSA-N 286.302 3.307 30 1 CGEF N#Cc1cc2nc(-c3occ4c3CCC4)[nH]c2cc1C#N 586905350 LXPCWGXYIYYXMI-UHFFFAOYSA-N 274.283 3.055 30 1 CGEF O=C(O)c1cccc2c1/C(=N/Nc1ccccc1)CC2 6019957 TYTVKQWPOAZVCQ-NBVRZTHBSA-N 266.300 3.147 30 1 CGEF C=CC(C)(C)c1cc2cc(CC=O)c(OC)cc2oc1=O 13360887 WBCIDUFESHWRBT-UHFFFAOYSA-N 286.327 3.007 30 1 CGEF N#C[C@H](C(=O)Nc1ccc(-c2ccco2)cc1)C(=O)C1CC1 169714942 MDFZKERGJWPYSZ-AWEZNQCLSA-N 294.310 3.004 30 1 CGEF CCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)O 2356788863 CPJOJHGGFKEUME-GFCCVEGCSA-N 293.411 3.078 30 1 CGEF CC(C)=CCC/C(C)=C/CC[C@H]1C(=O)O[C@@H]2O[C@@H]21 34507919 RRGDSLGHBZGWTJ-VPSNUOLISA-N 250.338 3.357 30 1 CGEF C=C[C@@H](O)C#CC#CC[C@H]1O[C@@H]1CCCCCCC 72320242 GVLDSGIQZAFIAN-BRWVUGGUSA-N 260.377 3.058 30 1 CGEF in-man CC1=C2C=C[C@]34C[C@](C)(CC[C@@H]3[C@@]2(C)CCC1=O)C(=O)O4 49109496 IDZFHPGGTPUPGD-UBDQQSCGSA-N 286.371 3.344 30 1 CGEF C/C1=C\CC[C@H](C(=O)O)CCC(C)(C)/C=C/C1=O 95914117 GALFZAGSUZFYSE-UIZYFNENSA-N 250.338 3.359 30 1 CGEF biogenic,in-vitro CC(C)[C@@](C)(O)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586886968 HCZJIDVFUOGZJD-CYBMUJFWSA-N 297.280 3.317 30 1 CGEF N#C[C@H](c1cccnc1)[C@H](SCCO)c1ccccc1 1772613361 UXIQZEZIQWDTDQ-HZPDHXFCSA-N 284.384 3.156 30 1 CGEF CCOC(=O)c1nc2ccccc2nc1C#CC1CCCC1 1772589125 BWLLEPXRBLMWQW-UHFFFAOYSA-N 294.354 3.348 30 1 CGEF NS/C=N/N=C(\CCc1ccccc1)c1cccc(O)c1 169696993 QXTNGYYGXJALEW-WBLKYFKXSA-N 299.399 3.364 30 1 CGEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)C[C@H](OC(C)=O)C[C@@H]2C 1857592979 WPCVCYGPRDXBPB-MQVNZCODSA-N 276.376 3.446 30 1 CGEF CC(C)COc1ccc(NC(=O)c2ccccn2)cc1C#N 1857631860 ZLVTZKKOKOPNSZ-UHFFFAOYSA-N 295.342 3.240 30 1 CGEF N#Cc1nc(Nc2cccc3ccccc23)sc1N 1625491 FBQGUKYMSRIVNJ-UHFFFAOYSA-N 266.329 3.494 30 1 CGEF CCOC(=O)[C@@]1(CCCCCc2ccccc2)CO1 1853741 NMLJNUQEDFUFOS-MRXNPFEDSA-N 262.349 3.122 30 1 CGEF C/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23 104091835 JLEJIRGUBJPCLX-MNDPQUGUSA-N 290.322 3.094 30 1 CGEF CCO[C@@H]1OC(O)=C(Cl)/C1=N/c1ccc(C)cc1 101678387 DYOZRFUOFSGYRU-LKKYZFDUSA-N 267.712 3.426 30 1 CGEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC(=O)O 2356652705 MWKMUMSWEZPDMP-LUYZLQTOSA-N 266.381 3.232 30 1 CGEF C=CCC1=COC2=C(Cl)C(=O)C(=O)c3cccc1c32 72107340 WTCAISUIYLUFAH-UHFFFAOYSA-N 272.687 3.307 30 1 CGEF CC(C)c1cc2ccc3c4c2-c(n[c+]4C(=O)CC3(C)C)c1=O 70454954 IBNANQYALKYUPY-UHFFFAOYSA-N 292.358 3.844 30 1 CGEF biogenic,in-vitro O=C1C(=O)c2ccccc2C(O)=C1[C@@H]1C[C@H]2CC[C@H]1C2 299805068 IIBXOQAJHIRRHH-OUJBWJOFSA-N 268.312 3.157 30 1 CGEF CN(C)[C@H](c1ccc(F)cc1)c1nc2ccc(C#N)cc2[nH]1 587164392 UOHVDLARGONXDC-MRXNPFEDSA-N 294.333 3.225 30 1 CGEF C=CCCCCCCCCCOC[C@@H]1C[C@@H](O)CN1 1857538712 KXSIYGZXPGGDJB-JKSUJKDBSA-N 269.429 3.033 30 1 CGEF Nc1ccc2c(c1)[C@](C#CC1CC1)(C(F)(F)F)OC(=O)N2 5933658 VDIITAKKODSJCW-CYBMUJFWSA-N 296.248 3.002 30 1 CGEF C=CC[C@](O)(CCN1CCCCC1)c1ccccc1 2479507 WPTUIKQWBXRYPF-KRWDZBQOSA-N 259.393 3.326 30 3 CGEF COC(OC)C1=CC2=CC(=O)C=C[C@]2(C)CC[C@H]1C 2356334177 AVAPXYDPLVJISB-BZNIZROVSA-N 262.349 3.033 30 1 CGEF O=C1C=CC(=O)[C@@H]2Cc3ccccc3[C@@H](c3ccccc3)[C@H]12 105484873 QNBAWRLRUSCAMO-DBVUQKKJSA-N 288.346 3.315 30 1 CGEF C=C1[C@H]2C[C@H](OC(C)=O)[C@@]1(C)[C@]1(C)CCC(C)=C[C@H]1O2 2356811850 BGSANDMRZPCQBG-UUAJXVIYSA-N 276.376 3.398 30 1 CGEF CCN(CC)CCN=C(C)C1=C(O)C[C@H]2[C@H]1C2(C)C 2356874691 YYDMVSQWFLSTSH-SWLSCSKDSA-N 264.413 3.277 30 1 CGEF CCc1ccn2c3c(c(C(C)=O)c2c1)C(=O)C(C)=C(C)C3=O 73223453 GJTYQTBTDHRXKT-UHFFFAOYSA-N 295.338 3.420 30 1 CGEF [O-]/[N+](=C\c1nc(-c2ccccc2)ns1)C1CCCCC1 40979534 DNHHMZVIYFPUQF-WQRHYEAKSA-N 287.388 3.467 30 1 CGEF C=CCn1cccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587432192 UXSJWFSCYWUKPI-ACJLOTCBSA-N 295.338 3.171 30 1 CGEF C=C(C)CC[C@@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963031865 OWQAAAVLMBQFSP-FZKQIMNGSA-N 284.403 3.311 30 1 CGEF C/C(=N/OC(=O)c1ccc(Cl)cc1)c1nccs1 5624681 KSHSYBSEZAKVGL-NVNXTCNLSA-N 280.736 3.378 30 1 CGEF CN(C)c1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1 13834205 NKFXJPZLZAATIU-SOFGYWHQSA-N 283.327 3.060 30 1 CGEF CCOC(=O)c1cc2n(c1)CN(CCC#N)c1ccccc1-2 29234088 DPKTXRCBWZEGNO-UHFFFAOYSA-N 295.342 3.023 30 1 CGEF CCOC(=O)C(=O)CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C 103069126 LHFLNCLIEZNYTR-VFNNOXKTSA-N 292.375 3.017 30 1 CGEF CC[C@H](CCCCC(=O)Nc1ccccc1)CC(=O)NO 72127935 SHDLLCPVBGWJED-CYBMUJFWSA-N 292.379 3.107 30 1 CGEF O=C1/C(=C/c2ccccc2)COc2cc(O)ccc21 96917191 NLFSMHMWZICDBF-XYOKQWHBSA-N 252.269 3.051 30 1 CGEF COc1cccc(-c2ccc3c(N)c(C#N)sc3n2)c1 95604472 YVNDPUMWCFHLOJ-UHFFFAOYSA-N 281.340 3.426 30 1 CGEF CSC(/C=C1/c2ccccc2C=CN1C)=[S+]C 377814335 AQBKKWPYMGJKNZ-RAXLEYEMSA-N 262.423 3.149 30 1 CGEF C#CCC1(c2nc3ccc(CO)cc3[nH]2)CCCCC1 586878519 JDYIARXIQJBNHV-UHFFFAOYSA-N 268.360 3.280 30 1 CGEF COc1ccc(Cl)cc1C#CC1=C(C)CCC1=O 587912277 KBNGIGAAJNCHOU-UHFFFAOYSA-N 260.720 3.380 30 1 CGEF COc1ccc2c(c1)CCC(=Cc1ccc(OC)nc1)C2=O 1857584052 OGYVLHPSUCATDQ-UHFFFAOYSA-N 295.338 3.311 30 1 CGEF CC(=O)O[C@H]1CC[C@@]2(C)[C@H]3C(=O)C=C(C)[C@@H]2[C@H]3C1(C)C 103584205 JSEBWGTWIOLTFP-LVNYTYFRSA-N 276.376 3.136 30 1 CGEF biogenic,in-vitro CC1=CC(Oc2ccc(C)cc2)=N/C(=C2\C=CC=CC2=O)N1 104012222 LMFLTCIHAGUYGE-OBGWFSINSA-N 292.338 3.186 30 3 CGEF N#Cc1ccc(OCC(=O)O)c(C2CCCCC2)c1 28948335 YLYPWLBTNPRZEM-UHFFFAOYSA-N 259.305 3.069 30 1 CGEF in-vivo CC1=C(O)C(=O)c2c(C)cc3occ(C)c3c2C1=O 15161610 WFUJIEFEDAJQLM-UHFFFAOYSA-N 256.257 3.261 30 1 CGEF COc1cc(OC)c2c(c1)O/C(=C\c1ccc(O)cc1)C2=O 36519961 DYITXOTTZQOBMZ-CHHVJCJISA-N 298.294 3.026 30 1 CGEF CCCCCCCC(=O)[C@H](C)C(=O)N1C=CCC1 85646627 HMWIYUSLKIYYER-ZDUSSCGKSA-N 251.370 3.298 30 1 CGEF in-vitro C=CCC(C)(C)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587954225 JIALBCFGGRESHD-UHFFFAOYSA-N 290.279 3.233 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc2cn[nH]c2cn1 587913617 YZBMAXKGBOIZTI-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF N#Cc1cc(-c2nc3cnc4ccccc4c3[nH]2)ccc1N 587249597 OYFIKQXHLQNWLU-UHFFFAOYSA-N 285.310 3.232 30 1 CGEF C/C(=N/Nc1ncnc2sccc12)c1ccccc1O 1772657359 MHGNUAHKJRHBSF-MFOYZWKCSA-N 284.344 3.233 30 1 CGEF CC(=O)N[C@@H]1CC/C(C)=C\CC(C)(C)/C=C\C(=O)[C@@H]1C 169369633 CKYJUKSJPFBGFM-FWGFYHIASA-N 277.408 3.409 30 1 CGEF Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccccc2O)nc1C 1857539134 NEZSBLYFMNLOBZ-BNFZFUHLSA-N 294.354 3.403 30 1 CGEF O=C(/C=C/c1ccc(F)cc1)c1nc(O)c2ccccc2n1 1857601896 OTHMOWNAONNZPO-JXMROGBWSA-N 294.285 3.371 30 1 CGEF CCO[C@H]1OC(O)=C(Cl)/C1=N\c1ccccc1C 102368426 IUBJIEILKOGSHV-JMRXEAOASA-N 267.712 3.426 30 1 CGEF C=CCOc1ccc(NC(=O)C2CC2)cc1CC=C 84730746 JEXYJBQRAJUPKB-UHFFFAOYSA-N 257.333 3.328 30 1 CGEF CC(/C=C/c1ccc(Cl)cc1)=N\OCC(=O)NC(C)C 49783773 JPHCEIYFMDXRJW-ZLFBLCKNSA-N 294.782 3.270 30 1 CGEF CC1=C2C[C@H]3CC[C@@H](CCCO)[C@]2(CC1=O)C3(C)C 85549720 HDQCGWKCSXGIRN-XNJGSVPQSA-N 262.393 3.491 30 1 CGEF biogenic,in-vitro C[C@@H](Cn1cncn1)c1nc(-c2ccc(C#N)cc2)cs1 587921517 BBAZRSMCHQSWDK-NSHDSACASA-N 295.371 3.077 30 1 CGEF CC[C@@H](C)C(=O)Oc1ccc(OC)cc1[C@@H]1O[C@@H]1C 14592636 VXWVNVFBEJTTKA-GPCCPHFNSA-N 264.321 3.107 30 1 CGEF endogenous,in-man C/C(NNc1ccc2ccccc2n1)=C1\C=CC=CC1=O 100571964 VHWXZASMQWETCO-OWBHPGMISA-N 277.327 3.120 30 1 CGEF C=C[C@@H](O)C#CC#CC=C[C@@H](O)CCCCCCCC 2356624764 OOLOUZMPEFSKTD-MSOLQXFVSA-N 274.404 3.208 30 1 CGEF CNC[C@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1 34084532 PUIPTRFLVUMEKQ-OCCSQVGLSA-N 253.349 3.143 30 1 CGEF CC(C)(C)c1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2n1 587249037 HQSIMIPKQWFDHT-UHFFFAOYSA-N 291.358 3.376 30 1 CGEF C=CCOCC(=C)C#Cc1cc(Cl)ccc1OC 587898406 HSFRVYJOSFQHIS-UHFFFAOYSA-N 262.736 3.459 30 1 CGEF CCCCCCC[C@H]1O[C@@H]1CC#CC#C[C@@H](O)CC 14253962 WDZQEROINMBCOK-GVDBMIGSSA-N 262.393 3.282 30 1 CGEF endogenous,in-man COC(=O)C=C(C)CC[C@@H]1O[C@]1(C)CC[C@@H]1OC1(C)C 2356449062 ZKZPJBPCLACUKB-HEHGZKQESA-N 282.380 3.001 30 1 CGEF SC[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 26006751 XOMWDMUIQFMHJN-HNNXBMFYSA-N 296.399 3.123 30 1 CGEF C=C(C)[C@@H]1CC=C2[C@H](O)C[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)C1 2356510968 SLKXYDPIYYJVRG-COEWEUQVSA-N 278.392 3.238 30 1 CGEF Cc1cc(C#Cc2cn(-c3cccc(C#N)c3)c(C)n2)ccn1 34150894 LZGSRVSDTBYYNK-UHFFFAOYSA-N 298.349 3.156 30 1 CGEF Cc1c([C@H](C#N)c2ccccc2)nc(SC(C)C)[nH]c1=O 40753942 GVKRFZCPICHXHG-CYBMUJFWSA-N 299.399 3.234 30 1 CGEF COc1cc2c3c(c1)O[C@](C)(CC(C)(C)S)[C@@H](C2)C3=O 587454445 ZDKTXPGVUFRYBK-MEDUHNTESA-N 292.400 3.300 30 1 CGEF O=C1Nc2ccc(F)cc2[C@](C#CC2CC2)(C(F)(F)F)N1 6567501 LFWUWYZYISTASL-CYBMUJFWSA-N 298.239 3.132 30 1 CGEF O/N=C/c1cn(-c2ccc(O)cc2)c2ccccc12 28819901 PUZSIQXETQCQII-CXUHLZMHSA-N 252.273 3.144 30 1 CGEF C=C1CC[C@H](C)[C@]2(C)CC[C@](O)(C(C)C)[C@@H](O)[C@H]12 2356654785 KDUBJQBWFTZYBO-QXKUPLGCSA-N 252.398 3.137 30 1 CGEF C=C(C)[C@@H]1CC2=C(OC)c3cccc(OC)c3N(C)[C]2O1 2356871704 NHRBCPBXBZJJRA-AWEZNQCLSA-N 286.351 3.357 30 1 CGEF CN/N=C/c1c(-c2ccc(O)cc2)[nH]c2ccccc12 73200492 VFWVWVHRVUZZRW-VCHYOVAHSA-N 265.316 3.094 30 1 CGEF C=C[C@@H](O)C#CC#C/C=C/[C@H](O)CCCCCCCC 238767690 OOLOUZMPEFSKTD-PGSVNHOBSA-N 274.404 3.208 30 1 CGEF O=C(/C=C/CCc1ccccc1)[C@@H](O)Cc1ccccc1 238779725 XNHFFOOEDDLOJY-MOXPCZPISA-N 280.367 3.348 30 1 CGEF CCc1ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c2c1 587187770 KMNJQHLKZUXIJE-UHFFFAOYSA-N 263.300 3.370 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(F)cc(C#N)c1)O2 587384822 JJQDFCLQAAMERI-MRXNPFEDSA-N 296.301 3.295 30 1 CGEF N#Cc1cc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)ccn1 963109535 VATQPVYEVKWIJT-WMZOPIPTSA-N 293.345 3.202 30 1 CGEF CC[C@]12CCc3[nH]c4ccccc4c3CCN(C[C@@H]3O[C@@H]31)C2 14883627 OGDFTQDRHAGLTB-GBESFXJTSA-N 296.414 3.136 30 1 CGEF C/C(=C\[C@@H](C)/C=C/C(=O)O)C(=O)c1ccc(N(C)C)cc1 169727632 NSLBQSZQBMEQNY-CSFUQHBASA-N 287.359 3.159 30 1 CGEF C=CCc1cc(OC)ccc1OCCCN1CCCC1 6467781 DKRCGVINZOZPQJ-UHFFFAOYSA-N 275.392 3.288 30 1 CGEF CC(=NCc1ccncc1)c1cc2ccccc2oc1=O 2356559481 DYFCXJXUQMMCLX-UHFFFAOYSA-N 278.311 3.197 30 1 CGEF CN1CCCC[C@@H]1CCc1c[nH]c2ccc(C#N)cc12 45374958 PXHUSLYPCSVYGC-OAHLLOKOSA-N 267.376 3.456 30 1 CGEF C[C@]1(CO)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@@]32C)C1 253692976 XCQZFNGICWIWML-VZEFYGNVSA-N 260.377 3.267 30 1 CGEF CC1(C)[C@H]2CC[C@@]1(C)[C@]1(C2)[S@+](O)CC[S@]1([O])O 621477815 NVOSCEGLCJLPHW-OBOQGBEESA-O 278.439 3.257 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccn2c(C)nnc2c1 587912821 PJELFSGJESWEFL-UHFFFAOYSA-N 297.745 3.100 30 1 CGEF CCCCCCC=C[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1 2356418960 BUOPNNJIMAZXHO-TZMCWYRMSA-N 264.365 3.280 30 1 CGEF C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCC/C2=N/O)cc1 101238140 VCLMVNTWRRBQPX-AOQNGNHISA-N 261.321 3.048 30 1 CGEF Cc1ccc([C@H](C)NC(=O)[C@H](C#N)C(C)(C)C)cc1 103180898 CGFVRGBSLOHZFZ-JSGCOSHPSA-N 258.365 3.358 30 1 CGEF C=C[C@H](O)C#CC#C[C@H]1O[C@@H]1CCCCCCCC 2356298356 WZBQKUWMBGOAGV-GVDBMIGSSA-N 260.377 3.058 30 1 CGEF CCCCCCCCCC=C(C(=O)OC)[C@H](O)C(C)=O 2356639500 SJTAGLUUEBGSBO-OAHLLOKOSA-N 284.396 3.176 30 1 CGEF COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1OC 40849124 QNSVIKWLSFHHDS-SOFGYWHQSA-N 299.326 3.004 30 1 CGEF C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)C[C@H](OC(C)=O)[C@@H]12 299806806 UPNVKIZABMRHNR-HRCADAONSA-N 290.359 3.092 30 1 CGEF COc1cc(C#Cc2cc(Cl)ccc2OC)ccc1O 587902088 JGMSUYYTVWLVNZ-UHFFFAOYSA-N 288.730 3.463 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc2n[nH]cc12 587911629 YBANGGFSFJYUHJ-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF N#Cc1c(C2CCCC2)[nH]c2c(C(=O)O)cccc12 587638996 XZGATUKGHLVUME-UHFFFAOYSA-N 254.289 3.395 30 1 CGEF C#CCON=Cc1c(-c2ccc(F)cc2)nc2sccn12 957656345 QBXPOCMCILLXPL-UHFFFAOYSA-N 299.330 3.186 30 1 CGEF C=CC[C@@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24O3 169320400 BXVRBVRWCCGRRI-BKWNQFIZSA-N 292.375 3.020 30 1 CGEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)[C@@H]1CC=Nc2ccccc21 2356432747 KZSGJHYBMKOXRP-LPOOJTIXSA-N 296.414 3.134 30 1 CGEF CC(=O)O[C@@H]1CC(C)=CCCC(=O)C=C[C@H]2[C@H]1C2(C)C 2356733847 BESWSXOVDJDSKQ-ARFHVFGLSA-N 276.376 3.446 30 1 CGEF CC1(C)CC(=O)C(C=Nc2ccccc2C(=O)O)=C(O)C1 2356867288 WPZCGMKGSSIRDU-UHFFFAOYSA-N 287.315 3.288 30 1 CGEF C=C(C)[C@H]1CC2=C(OC)c3cccc(OC)c3N(C)[C]2O1 2356871705 NHRBCPBXBZJJRA-CQSZACIVSA-N 286.351 3.357 30 1 CGEF Cn1ncc2cc(C#Cc3c(F)cccc3F)ccc21 1857765278 YTPHPEPHFLJPGG-UHFFFAOYSA-N 268.266 3.251 30 1 CGEF c1ccc(CN2CCC(=NN3CCCCC3)CC2)cc1 5941787 XHMHPXHCLICECY-UHFFFAOYSA-N 271.408 3.124 30 1 CGEF COC(=O)[C@]1(C)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169372806 JFPRTDXRHXOBRN-XFHKCVFHSA-N 288.387 3.447 30 1 CGEF C/C(=N\OC(=O)c1ccccc1)c1nc2ccccc2o1 1857641476 FIXRHEDHCAJKEP-WOJGMQOQSA-N 280.283 3.409 30 1 CGEF COc1cccc(NC(=O)NC2=CC(=O)CC(C)(C)C2)c1 103148290 RTPRFPKNSBJZMU-UHFFFAOYSA-N 288.347 3.090 30 1 CGEF CCCC[C@@H](C=O)NC(=O)OC(CCC)CCC 27098319 YOKPGKPDADPYSG-LBPRGKRZSA-N 257.374 3.439 30 1 CGEF COC(/C=C/c1ccc(Cl)cc1)=C1\C(=O)C=C(C)C1=O 44018472 AUHJGTGYCBKOSC-PLPBUEGTSA-N 288.730 3.352 30 1 CGEF COC(=O)/C(C)=C\CC[C@@H](C)[C@H]1CCC(C)=CC1=O 238785323 OJRHQPUPEZWDBF-FZKSUDTASA-N 264.365 3.447 30 1 CGEF C=C(CN(C)C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587189575 BHZJSDMALQBXBO-UHFFFAOYSA-N 294.280 3.028 30 1 CGEF C#CCCCO[C@@H]1Cc2c1nc1cccc3c1c2CC3 587212986 DXGQPJCJKWTVFZ-MRXNPFEDSA-N 263.340 3.361 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(CN)ccc1F 587916509 NPOVRQWDFJCWEU-UHFFFAOYSA-N 289.737 3.346 30 1 CGEF CC[C@@H](C)/N=C(\O)[C@]1(C)CCC(=O)N1Cc1cccs1 427074 CSKKIHDFNKEHQE-ABAIWWIYSA-N 294.420 3.384 30 1 CGEF CC1(C)CC2=NOC(=O)C2=C(c2ccc(Cl)cc2)O1 1772613265 OULFGLIEOQWQQC-UHFFFAOYSA-N 277.707 3.163 30 1 CGEF C=CCOC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 169323000 FUYLHRAWRYYANL-KMTXMSQWSA-N 294.391 3.184 30 1 CGEF C=C1C(=O)O[C@@H]2C[C@H](C)C(CC[C@H](C)OC(C)=O)=CC[C@@H]12 2356415788 XCWROVLICJVSTN-KUDNYVPYSA-N 292.375 3.172 30 1 CGEF C=C(C)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@@]1(C)O)[C@]2(C)O 2356439124 FPFMUCXBJAQOOM-CWOLKXNVSA-N 264.409 3.137 30 1 CGEF COc1ccc([C@@H](C)NC(=O)[C@@H](C#N)C(C)(C)C)cc1 103180904 HYEPFQATZGHHIN-BXUZGUMPSA-N 274.364 3.058 30 1 CGEF COc1cccc(CCc2nc3ccc(C#N)cc3[nH]2)c1 587930474 GSSSEHZFOONKJN-UHFFFAOYSA-N 277.327 3.228 30 1 CGEF C=CC/N=C(\S[C@@H]1C=CCCC1)N1CCCC1 5830411 LOGICAYXOHZUFP-FARYLTDUSA-N 250.411 3.466 30 1 CGEF C=C1[C@H]2C[C@@H](OC(C)=O)[C@]1(C)[C@@]1(C)CCC(C)=C[C@H]1O2 1857543960 BGSANDMRZPCQBG-OVYGPGRDSA-N 276.376 3.398 30 1 CGEF N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 1863090 LBVIZFWUIQSZHP-UHFFFAOYSA-N 273.295 3.201 30 1 CGEF in-vitro C/C(C#Cc1ccc(C)cc1)=C\CO/N=C1\CN2CC[C@H]1C2 27717050 XUFIACFPXOFBTM-AZWRCVHHSA-N 294.398 3.001 30 1 CGEF CCCCCCCCC[C@@H]1C[C@@H](C(=O)O)C(=O)O1 95618110 DKQLZKCYTLXNBN-NEPJUHHUSA-N 256.342 3.143 30 1 CGEF endogenous,in-man COc1ccc2c(NN=Cc3cccnc3)ccnc2c1 299809499 SSIYLSLDYOKJLM-UHFFFAOYSA-N 278.315 3.084 30 1 CGEF C=CCn1cc(C#Cc2cc(Cl)ccc2OC)cn1 587909617 WTGQKQSLDMJGDP-UHFFFAOYSA-N 272.735 3.131 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nccc2n[nH]cc12 587913422 UIFRWGNROTZKQZ-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF CCCCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O 14637162 FRROHQREBXTQOZ-UHFFFAOYSA-N 280.364 3.152 30 1 CGEF Cc1cc(=O)c(C(=O)/C=C/c2ccc(Cl)cc2)c(O)o1 100530031 VYCYSYRAVVGUJW-QPJJXVBHSA-N 290.702 3.203 30 1 CGEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C)cc2)cc1 113411346 CWIVGPRTYVBXSJ-INIZCTEOSA-N 291.394 3.462 30 1 CGEF C[C@H](CCc1ccccc1)NC(=O)[C@@H](C#N)C(C)(C)C 29345547 QPLWPYRSFCLKPQ-UKRRQHHQSA-N 272.392 3.310 30 1 CGEF CC(C)[C@H]1CC(=O)C2=C3NC(=O)C4=C3[C@](C)(CC=C21)CCC4 2356821435 GAOKFRULUQQUPL-YJYMSZOUSA-N 297.398 3.432 30 1 CGEF N#Cc1ccc2[nH]c3ncnc(-c4cccc(N)c4)c3c2c1 36429757 JXHRLFVVWUDRSG-UHFFFAOYSA-N 285.310 3.232 30 1 CGEF N#Cc1c2ccccc2[n+]([O-])n1CC/C=C\c1ccccc1 49808600 XKXBQAAXMRFNBJ-POHAHGRESA-N 289.338 3.250 30 1 CGEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ncccn1 299832908 MHMQTYKFLPBZEM-GFCCVEGCSA-N 298.367 3.485 30 1 CGEF C#Cc1cccc(-c2nc3ccc(F)c(F)c3[nH]2)c1 586881020 RKIKJFRTWITVGO-UHFFFAOYSA-N 254.239 3.489 30 1 CGEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(C)o1)O2 587387792 XCHBLIBPFSUYBN-QGZVFWFLSA-N 296.326 3.253 30 1 CGEF N#Cc1cc(-c2nc3cccc(Cl)c3[nH]2)ccc1O 587188115 OMBKSQINCZCSCZ-UHFFFAOYSA-N 269.691 3.461 30 1 CGEF Cc1cc2c(c(C#N)c1C)NC(=O)N[C@H]2c1ccccc1 27871062 KLKCGOMWZCLOHK-HNNXBMFYSA-N 277.327 3.400 30 1 CGEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCC)[C@H]3C[C@@H]12 82052935 MWYSMPGTXWIZLI-QYXWGXCQSA-N 291.435 3.300 30 1 CGEF CCCCCCCCCCOC[C@@H](O)[C@H]1CCC(=O)O1 49878648 CYJGHBCCQPMIAR-HUUCEWRRSA-N 286.412 3.210 30 1 CGEF CC(=O)/C(=C(\N)c1ccc(Cl)o1)c1ccccc1 96909044 JJIDZKMUUFCXBZ-BUHFOSPRSA-N 261.708 3.349 30 1 CGEF CC(=NNC(=N)N)c1ccc2ccc3ccccc3c2c1 253685568 YQAHFCBHRNWAAG-UHFFFAOYSA-N 276.343 3.200 30 1 CGEF Cc1cc(F)c2[nH]c(-c3cc(O)cc(C#N)c3)nc2c1 587189839 FQDMTCQGMAYTGZ-UHFFFAOYSA-N 267.263 3.255 30 1 CGEF CC(C)=CCC/C(C)=C/c1nc2nc(C#N)c(C#N)nc2[nH]1 587967858 MXLNWQBTXLEDOR-YRNVUSSQSA-N 292.346 3.246 30 1 CGEF COc1cccc(CCc2nc3cccc(C#N)c3[nH]2)c1 587930121 DPDTZASXESKICT-UHFFFAOYSA-N 277.327 3.228 30 1 CGEF CCCCCCCCCC(=O)CC(=O)NC[C@H]1CCCO1 1857773769 QGALYANDRXZFPA-MRXNPFEDSA-N 297.439 3.382 30 1 CGEF CC(=O)ON(C)/C=C\C(=O)c1ccc(-c2ccccc2)cc1 100642408 IQYJGTVXJZPYLK-SEYXRHQNSA-N 295.338 3.460 30 1 CGEF O=C1C(=O)c2ccccc2C(O)=C1CC=C(Cl)Cl 1278 LWQZLQISFLBSGW-UHFFFAOYSA-N 283.110 3.430 30 3 CGEF C#CC=C[C@@H]1[C@H](O)CCC[C@]12CCC[C@H](CC=CC=C)N2 2356375603 DVQQCRBMIZRHPP-WJFTUGDTSA-N 285.431 3.350 30 1 CGEF C=C1CCC(OC(C)=O)=C(C)CC[C@H](C(C)(C)O)CC1=O 2356398961 IULUGGNZUILXOI-AWEZNQCLSA-N 294.391 3.300 30 1 CGEF O=C1C=C(O)C(=O)C(C[C@@H]2CC[C@@H]3CCCC[C@H]3C2)=C1O 103246412 ZYJWXCFHIXLPHN-WOPDTQHZSA-N 290.359 3.389 30 1 CGEF COc1ccc(-c2ccc(OC)c(OC)c2OC)c(C#N)c1 29204722 GVDLHOZBGFAALZ-UHFFFAOYSA-N 299.326 3.260 30 1 CGEF CCC=CCC=CC[C@@H](O)C=CC#CC#CCCC(=O)O 2356808090 YLGNGINXOXSJGS-QGZVFWFLSA-N 286.371 3.078 30 1 CGEF Cc1nc(C#Cc2cc(Cl)cc(C#N)c2)cs1 71295896 WJQVDPKXZRFKDK-UHFFFAOYSA-N 258.733 3.376 30 1 CGEF C#C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351863 HNDVVEMGJJXHLS-WMZOPIPTSA-N 296.297 3.282 30 1 CGEF C=C(CN(C)C)c1nc2ccc(Br)c(C)c2[nH]1 587190796 OEVZSGXVFOGEQX-UHFFFAOYSA-N 294.196 3.209 30 1 CGEF COc1cc2c3c(c1)O[C@](CS)(C(C)(C)C)[C@@H](C2)C3=O 587452992 QMLXBMABBCRQBN-ZBEGNZNMSA-N 292.400 3.157 30 1 CGEF C=CCSC(=S)c1c(C)nn(-c2ccccc2)c1O 1857648882 VLLNRLXXEFAVHS-UHFFFAOYSA-N 290.413 3.481 30 1 CGEF C=C1C(=O)Oc2ccccc2[C@H]1[C@@H]1CCCCC1=O 1772657322 JMRNFENMKLGQMG-IAQYHMDHSA-N 256.301 3.005 30 1 CGEF C/C(CC(=O)c1ccncc1)=N\c1ccccc1O 169688421 LONYDIZSYDJLFQ-GZTJUZNOSA-N 254.289 3.153 30 1 CGEF COC1=Cc2ccnc3c(NCCC(C)C)cnc(c23)C1=O 200718256 KQOLIZXNNAHBEC-UHFFFAOYSA-N 297.358 3.271 30 1 CGEF O=C1C=C[C@@](O)(c2cc3ccccc3o2)c2ccccc21 27626028 BORZPXMIPREARG-SFHVURJKSA-N 276.291 3.421 30 1 CGEF CCc1ccc2c(c1)C(=O)/C(=C/c1ccc([N+](=O)[O-])o1)O2 27195057 XQOWGVYENNNWRA-JYRVWZFOSA-N 285.255 3.366 30 1 CGEF C[C@@H](NC(=O)[C@]1(C#N)CC1(C)C)c1ccc(Cl)cc1 103181052 LQEKOFCNJOODKK-MEBBXXQBSA-N 276.767 3.457 30 1 CGEF C(#Cc1ccccn1)C1=CC[C@H](NC2CCCC2)CC1 28526594 YIDWDVLMCROUKN-SFHVURJKSA-N 266.388 3.444 30 1 CGEF Cc1ccc2sn(/N=C/c3cccc(F)c3)c(=O)c2c1 40834715 POFQYZSZYIFEGW-RQZCQDPDSA-N 286.331 3.393 30 1 CGEF 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1 CGEF C#CCCCCCCCCC=C[C@@H]1C(=O)O[C@@H](C)[C@@H]1O 2356734089 PXTVBTOIMPMCRQ-JYJNAYRXSA-N 278.392 3.219 30 1 CGEF COc1ccc2c(N/N=C\c3ccccn3)ccnc2c1 64245700 PONYFZOBEMIHEE-ODLFYWEKSA-N 278.315 3.084 30 1 CGEF Cc1ccc(C(=O)c2coc3cc(C#N)ccc23)o1 587277878 GWMAKHGMKIVINQ-UHFFFAOYSA-N 251.241 3.437 30 1 CGEF COCCC/N=C/C1=C(O)C[C@H](c2ccccc2)CC1=O 5175659 CXSDZPHFBYOJGH-QCUKBLKESA-N 287.359 3.053 30 1 CGEF COC(=O)c1sc(Oc2cccc(C)c2)c(C#N)c1N 13556989 MFAHLQOCWOHUSB-UHFFFAOYSA-N 288.328 3.089 30 1 CGEF COc1ccc(C/N=C/C2=C(O)CC(C)(C)CC2=O)cc1 13771853 HBVMCLXHGYKWDB-WOJGMQOQSA-N 287.359 3.467 30 1 CGEF O=C1C=C[C@](O)(c2cc3ccccc3o2)c2ccccc21 27626035 BORZPXMIPREARG-GOSISDBHSA-N 276.291 3.421 30 1 CGEF Cc1nc2c(o1)C(=O)c1ccccc1/C2=N/c1ccccn1 102957380 STSWKZPCZLWPBD-ZHZULCJRSA-N 289.294 3.092 30 1 CGEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1COC2=O 26579962 WWVGOVDLTMQAQT-CRCOGDFISA-N 286.371 3.057 30 1 CGEF COC(=O)C(C)=CCC[C@H](C)[C@@H]1CCC(C)=CC1=O 2356632572 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COc1ccc(Cl)cc1C#Cc1cccnc1CC#N 587902985 HCIDMOVZYVEOSU-UHFFFAOYSA-N 282.730 3.209 30 1 CGEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(N)c1 587901294 YFGFQYRNFXEBGN-UHFFFAOYSA-N 287.746 3.339 30 1 CGEF CC1=C(CCCCC(=O)O)C(=O)c2ccccc2C1=O 13470361 JXMRBOOZUWPZPG-UHFFFAOYSA-N 272.300 3.027 30 1 CGEF N#Cc1ccc(-c2cc3nc(O)c4ccccc4n3n2)cc1 43015426 YDRQYGUVONIMTQ-UHFFFAOYSA-N 286.294 3.127 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC(=O)C2 587906977 ACQOEZNCQSIXGK-UHFFFAOYSA-N 296.753 3.416 30 1 CGEF N#CCc1cccc(C(=O)c2ccc(Cl)cc2)c1N 26387311 VFURHKOBPLJBLI-UHFFFAOYSA-N 270.719 3.219 30 1 CGEF CCCCCCCCCC=C1C(=O)O[C@@H](C)[C@H]1O 2356508121 QSSHGBYNUZHOCF-GXTWGEPZSA-N 254.370 3.360 30 1 CGEF CCCCCCCC=CC=CCC[C@@H]1C[C@H](O)[C@@H](N)CN1 2356774217 SUCIRJXWHXGMLK-SQNIBIBYSA-N 294.483 3.290 30 1 CGEF CCCCCCCCCCCCCC(N)(CO)CO 38154242 SWBKJMMKEUACOR-UHFFFAOYSA-N 273.461 3.370 30 1 CGEF C/C=C(/COC(C)=O)C[C@H](S)CCC[C@@H]1C=CCO1 238766209 KBQXAOYPWFELJJ-ZBWPRTSVSA-N 284.421 3.310 30 1 CGEF C=CCCO[C@@H]1CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587403155 KHKXHGCRBSFLQF-NVXWUHKLSA-N 287.359 3.036 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)ncc1OC 587902839 QROJPZYPWITOQJ-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF COc1cc2c3c(c1)O[C@H](c1cccc(C#N)c1)[C@@H](C2)C3=O 587430290 TYRJRYUILVOXTD-KBXCAEBGSA-N 291.306 3.056 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2c([N+](=O)[O-])cccc2[nH]1 587157721 FGXSCPKVVUPQHI-UHFFFAOYSA-N 282.234 3.149 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nc(C)ccc1OC 587910634 KZXFWZJFJFZWBK-UHFFFAOYSA-N 287.746 3.460 30 1 CGEF Cc1cccc(/N=C/Cc2onc(C)c2[N+](=O)[O-])c1 3181099 XJFSQUVMQMSBOI-VGOFMYFVSA-N 259.265 3.145 30 1 CGEF C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](OC(C)=O)[C@@H]12 169467796 HQYCGRFKNPIXFB-UTSKFRMZSA-N 280.408 3.318 30 1 CGEF CCC[C@@H]1c2c(n[nH]c2C(C)(C)C)OC(=N)[C@@H]1C#N 169690949 RRZWTAPFGXEYCI-DTWKUNHWSA-N 260.341 3.100 30 1 CGEF C#C[C@H](O)[C@@]1(C)CC[C@H]2c3ccc(O)cc3CC[C@@H]2C1 200881162 PGUHDYUGHBUNJJ-ZSGPHXLJSA-N 270.372 3.223 30 1 CGEF CCCN1CCc2cc(C#Cc3ccccc3)ccc2C1=O 66074106 ODMRUSZTWJEVMY-UHFFFAOYSA-N 289.378 3.495 30 1 CGEF COc1cccc2c1C(=O)C(Oc1ccc(C)cc1)=CC2=O 473090994 BIPMEUVBXGLSMK-UHFFFAOYSA-N 294.306 3.346 30 1 CGEF C=CCOc1ccc(Cl)c(F)c1[C@@H]1C[C@H]1CN 653704156 CKXYVEKDUJIGCW-DTWKUNHWSA-N 255.720 3.106 30 1 CGEF C=CC[C@@]1(C)C(=O)Cc2c1nc1cccc3c1c2CC3 587215318 LJDJCLBPBGBECX-SFHVURJKSA-N 263.340 3.292 30 1 CGEF CCc1n[nH]c(C)c1C#Cc1cc(Cl)ccc1OC 587903849 RHYCGEGJSFFUSN-UHFFFAOYSA-N 274.751 3.342 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(C)n1 587910902 YCJBOTFIEDOBBY-UHFFFAOYSA-N 272.735 3.034 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(C#N)c1 587903873 SGYMVGAGHDTNJQ-UHFFFAOYSA-N 292.725 3.492 30 1 CGEF C=CCc1ccc([C@@H]2C[C@@H]3CC[C@@H]([C@@H]2C(=O)OC)N3C)cc1 169318714 PUHQCRVIKOYYRI-XLAORIBOSA-N 299.414 3.154 30 1 CGEF COc1ccc(C(=O)C/C=N/c2cccc(O)c2)cc1 109921782 UMKXUOBDVFCPCL-LICLKQGHSA-N 269.300 3.376 30 1 CGEF C/C=C1/C(=O)/C(=C(/O)[C@H](C)CCCCCC)C(=O)N1C 101673001 APZNPXHLBRZDMY-PTEFSWAQSA-N 279.380 3.350 30 1 CGEF Cc1cccc2c1CC=C1C(=O)c3ccoc3C(=O)[C@H]12 2356773600 DJMALQCCBDFAES-AWEZNQCLSA-N 264.280 3.233 30 1 CGEF COC(=O)CCC=C(C)CC[C@H]1[C@H](C=O)C1(C)C 2356786410 AQRJONCDVMZSKI-STQMWFEESA-N 252.354 3.137 30 1 CGEF CO[C@@H]1C(=O)CC[C@H](C=O)[C@H]1/C(C)=C/CCC(C)C 43104023 HVCJIYXUPZKLBY-ULVLTVHJSA-N 266.381 3.178 30 1 CGEF in-vitro C#CC[C@H](OCN1C=CN(C)/C1=C/N=O)c1ccccc1 140611168 SYRSTAYGZKMMTN-JORMNFRLSA-N 283.331 3.009 30 1 CGEF FC(F)(F)c1cccc(/C=N/O[C@H]2CN3CCC2CC3)c1 95589349 ALUPBHHUYSIASU-FRSZACSASA-N 298.308 3.150 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C)nc(C)n1 587910660 MKNHYIDCMVXZOV-UHFFFAOYSA-N 272.735 3.155 30 1 CGEF C=CC[C@@](C)(N)c1nc2ccc(C(C)(C)C)nc2[nH]1 587257839 PLGBFKUWROSQCH-OAHLLOKOSA-N 258.369 3.005 30 1 CGEF CCc1ccccc1NC(=O)c1nc2cc(C#N)ccc2[nH]1 587240734 JEUDZPPBUBFEIR-UHFFFAOYSA-N 290.326 3.249 30 1 CGEF COc1cc2nc(C#Cc3ccccc3)[nH]c2cc1C 587953866 VPMHUAPWWSRPCM-UHFFFAOYSA-N 262.312 3.280 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc2[nH]c(O)cc12 587911552 VOOZJGDSYLTTDL-UHFFFAOYSA-N 298.729 3.330 30 1 CGEF Cc1cc2nc(COc3ccc(C#N)cc3)[nH]c2cc1F 587190516 LLGBPABSPYTSCS-UHFFFAOYSA-N 281.290 3.461 30 1 CGEF CCO/C=N/c1nnc(-c2ccc(Cl)cc2)o1 1857556456 XYPUMFPZCABHTQ-NTUHNPAUSA-N 251.673 3.086 30 1 CGEF C#CCCCCCCCCCC=C1C(=O)OC(=C)[C@@H]1O 2356442213 SRYDAXYXPUVRHQ-INIZCTEOSA-N 276.376 3.488 30 1 CGEF CN1CCCC[C@H]1/C=C1/C(=O)CCc2ccccc21 100971404 IKOISXUHUSCVOV-AOHITCTBSA-N 255.361 3.070 30 1 CGEF O=C1C(CO)=C(Sc2ccccc2)C(=O)c2ccccc21 26017762 VMWFIXVTAJIVAX-UHFFFAOYSA-N 296.347 3.104 30 1 CGEF CC[C@@H](C)CCCCCC=CC#CC=COC[C@@H](O)CO 2356585418 POILPAKVYRBZLL-MSOLQXFVSA-N 294.435 3.426 30 1 CGEF CCCCCCCC(O)=C1C(=O)[C@@H]2CCCCN2C1=O 2356827794 IPNWRFDCQUHSRD-LBPRGKRZSA-N 279.380 3.123 30 1 CGEF Cc1ccsc1/C=N/Nc1nncc2ccccc12 31871385 WMPAEJWUOUXKQR-CXUHLZMHSA-N 268.345 3.446 30 1 CGEF CC1(C)C[C@@H]2[C@@H](/C1=N/O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1O 195481915 JZXXWJSJLIKBEU-FVBNEKGYSA-N 251.370 3.050 30 1 CGEF COc1cc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2cn1 587965429 LVZOKRRVCVDSQX-FPLPWBNLSA-N 293.326 3.171 30 1 CGEF N#Cc1cccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c12 586878194 AXMAXDBSMSUGHJ-HJWRWDBZSA-N 289.294 3.199 30 1 CGEF CCOC(=O)Nc1sc2c(c1C#N)C[C@H](C)CC2 1660808 SKEPCWKFHZFMHJ-MRVPVSSYSA-N 264.350 3.313 30 1 CGEF C=CC[C@H]1CN(C)CCc2cc(Cl)c(O)cc21 27321547 WNPHNSBQPJWDNK-NSHDSACASA-N 251.757 3.193 30 1 CGEF CCCCCC(=O)N1C[C@@H]2C[C@]23C1=CC(=O)c1[nH]cc(C)c13 27657013 UBAIYNGDDOTZBH-KPZWWZAWSA-N 298.386 3.084 30 1 CGEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C)cc2)cc1 113411348 CWIVGPRTYVBXSJ-MRXNPFEDSA-N 291.394 3.462 30 1 CGEF C=CCN1CC[C@]23COc4c(O)ccc(c42)C[C@H]1[C@@H]3CCC 29562452 FFTKANCGIDVQRM-YZVOILCLSA-N 299.414 3.255 30 1 CGEF C(#Cc1ncn2c1COc1ccccc1-2)c1ccccc1 34050913 GZHRZQIKHYTBFX-UHFFFAOYSA-N 272.307 3.165 30 1 CGEF C/C=C/C#CC#CCC/C=C/C=C/C(=O)NCC(C)C 95912395 GUJXDSIRNUISDE-CTAVSSKASA-N 269.388 3.234 30 1 CGEF biogenic,in-vitro N#Cc1c(-c2ccccc2)[nH]c2c(C(=O)O)cccc12 587638143 LGIWEVTUBYVMNZ-UHFFFAOYSA-N 262.268 3.405 30 1 CGEF COc1ccc(Cl)cc1C#Cc1c(F)ccc(N)c1N 587915814 WJPXVRYNIAIZOE-UHFFFAOYSA-N 290.725 3.052 30 1 CGEF COc1cc2nc(-c3ccc(F)cc3C#N)[nH]c2cc1OC 587158972 UGCFFUBLKDSYRS-UHFFFAOYSA-N 297.289 3.258 30 1 CGEF C=C[C@](C)(O)C[C@H](C=C(C)CC(=O)C=C(C)C)OC(C)=O 2356383843 AXXJTACQKRRZET-IRXDYDNUSA-N 294.391 3.117 30 1 CGEF NCCN=C1c2ccccc2[C@@H]2C[C@H]2c2ccccc21 27077885 KFZMCFBQWPYOGK-IRXDYDNUSA-N 262.356 3.067 30 1 CGEF Cc1cc(O)ccc1/N=C(\N)NC12CC3CC(CC(C3)C1)C2 29486518 UEAXBQNOJDAVKE-UHFFFAOYSA-N 299.418 3.205 30 1 CGEF CC1(C)C[C@H](N=[N+]=[N-])C2=C(O1)C(=O)c1ccccc1C2=O 96937848 HKJNKCAALJABOG-JTQLQIEISA-N 283.287 3.198 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cnc2n[nH]cc2c1 587910245 QZIVFEMAQHLHJW-UHFFFAOYSA-N 283.718 3.020 30 1 CGEF Cc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1C#N 587187225 FJGYBGZANKEXPR-UHFFFAOYSA-N 258.284 3.282 30 1 CGEF CC(=O)c1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1 587142797 DIMSEDFFXZNGEK-UHFFFAOYSA-N 279.274 3.443 30 1 CGEF COc1ccc2c(c1)C(=O)/C(=C/c1ccncc1)CC2 13824052 SHPPSFGJYGIXDS-GXDHUFHOSA-N 265.312 3.303 30 1 CGEF COc1cc(C)c2c(c1C(C)C)C=C(C)C(=O)C2=O 14445075 HBAJDWFIHCMNEI-UHFFFAOYSA-N 258.317 3.296 30 1 CGEF O=C(/C=C/c1nc(O)c2ccccc2n1)c1ccccc1 1857555459 DKCBREAPGMAIQZ-ZHACJKMWSA-N 276.295 3.232 30 1 CGEF N#Cc1ccc(-c2cc(O[C@@H]3CCNC3)cnc2Cl)cc1 3973579 QEHPFSYDPGOMJI-CYBMUJFWSA-N 299.761 3.014 30 1 CGEF N#Cc1cc(F)cc(C(=O)Nc2ccccc2F)c1 58513280 MZZLNTGSRYSZDS-UHFFFAOYSA-N 258.227 3.089 30 1 CGEF CC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@H](C)CCCC1(C)C 2356795147 IJHWJCCEJGPWCM-DIFFPNOSSA-N 274.360 3.344 30 1 CGEF COc1ccc(/C=C2\Oc3ccccc3C2=O)c(O)c1 95579927 AHJCEAPPPLHECU-NVNXTCNLSA-N 268.268 3.017 30 1 CGEF CC(=O)OCC1=CC[C@H](C(C)C)[C@H]2[C@@H]3O[C@]3(C)CC[C@@H]12 140405855 FJZAYGDATFTZAO-BPKGMFCQSA-N 278.392 3.336 30 1 CGEF N#Cc1cc2nc([C@H]3CC[C@@H](N)C3)[nH]c2cc1C(F)(F)F 587246452 KYPPCIKWOYSAOE-IONNQARKSA-N 294.280 3.048 30 1 CGEF N#Cc1cccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c12 586903192 OBQFAZFTLXBRLY-ZFWWWQNUSA-N 275.311 3.004 30 1 CGEF C=CC(C)(C)c1nc2c(C)c(Br)cnc2[nH]1 587954138 FHJYFUFJUJAXJV-UHFFFAOYSA-N 280.169 3.492 30 1 CGEF CC#CCCC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445561 LGIBFMIDVGMVAX-UONOGXRCSA-N 270.328 3.005 30 1 CGEF N#Cc1cc(F)ccc1-c1nc2cc3c(cc2[nH]1)OCCO3 587158866 RJOKIIWFAKJNHR-UHFFFAOYSA-N 295.273 3.012 30 1 CGEF C=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(O)CC(C)C)[C@H]2C(=C)CC[C@@H]12 207292360 FVDAOSXXXHIJII-ULQWZQFMSA-N 290.403 3.238 30 1 CGEF CCCCOc1ccc2cc(C(=O)N(C)O)ccc2c1 28104778 LZMGDXBTWDHVCR-UHFFFAOYSA-N 273.332 3.480 30 1 CGEF C=CC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@@H](C)CC[C@@H]1[C@@]24O3 27428803 BXVRBVRWCCGRRI-UWTPWHAJSA-N 292.375 3.020 30 1 CGEF COC(=O)/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C\CC1 95913660 OPNKSPPKQUMBSL-USFKWKMFSA-N 262.349 3.368 30 1 CGEF biogenic,in-vitro C=C1OC(=O)/C(=C/CCCCCCCCC)[C@@H]1O 143383342 DGQLNLBCBMJWPH-YPDDLIOESA-N 252.354 3.485 30 1 CGEF N#Cc1ccccc1SCc1nc2cccnc2[nH]1 586964382 BURYTDSCGMOLBY-UHFFFAOYSA-N 266.329 3.122 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccc(OC)c1O 587900880 VUHPEJFWVGNGRH-UHFFFAOYSA-N 288.730 3.463 30 1 CGEF N#Cc1c([C@H]2CCOC2)[nH]c2cc(Cl)c(F)cc12 587630623 NCESXQPIUJUYKH-ZETCQYMHSA-N 264.687 3.336 30 1 CGEF C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCC)=C1O 100602493 LPESGLORWPLCBU-MYSGNRETSA-N 266.362 3.332 30 1 CGEF CC1CCN(c2cc(C(F)(F)F)c(C#N)cn2)CC1 28950637 WGYGGXYUJRCLRL-UHFFFAOYSA-N 269.270 3.208 30 1 CGEF N#Cc1ccc2c(c1)OC[C@@H]1CN(Cc3ccccc3)C[C@@H]21 40656054 IQHWFEDHUISJOL-FUHWJXTLSA-N 290.366 3.166 30 1 CGEF CCC(C)(C)c1[nH]c2c(C(=O)O)cccc2c1C#N 587638146 LMQKMTVUQBCXDW-UHFFFAOYSA-N 256.305 3.425 30 1 CGEF N#CC1CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587501038 AZTVCUNPKNGVCK-UHFFFAOYSA-N 267.328 3.203 30 1 CGEF C#CCOc1ccccc1[C@@H]1NCCc2ccc(F)c(C)c21 962378668 UFBZXRWJLWQGFE-IBGZPJMESA-N 295.357 3.381 30 1 CGEF CC(C)[C@@H]1c2c(-c3cccs3)n[nH]c2OC(=N)[C@@H]1C#N 169687583 ATOVWWWCVPTFHH-SCZZXKLOSA-N 286.360 3.387 30 1 CGEF COc1ccc2[nH]cc/c(=N\N=C/c3ccc(F)cc3)c2c1 48307268 QQWZVZGBCCNHEG-JAIQZWGSSA-N 295.317 3.250 30 1 CGEF COc1c2c(cc3c(C)coc13)[C@@H](C)C[C@H](C=O)C2=O 238749351 HITZCHKQPUEKEQ-WCBMZHEXSA-N 272.300 3.255 30 1 CGEF C=C(CN(C)C)c1nc2ccc3c(c2[nH]1)CCCC3 587191686 XETGFJYMFVSQLB-UHFFFAOYSA-N 255.365 3.017 30 1 CGEF C=CC[C@]1(C)C(=O)Cc2c1nc1cccc3c1c2CC3 587215314 LJDJCLBPBGBECX-GOSISDBHSA-N 263.340 3.292 30 1 CGEF COc1ccc(Cl)cc1C#Cc1nccc2nccnc12 587913315 PCYCTKQYLDKPFV-UHFFFAOYSA-N 295.729 3.087 30 1 CGEF C=CC[C@@](C)(N)c1nc2ccc(Br)c(C)c2[nH]1 587258049 WGDVPEVVJALSRX-CYBMUJFWSA-N 294.196 3.384 30 1 CGEF CC(C)(O)/C=C/c1cccc2nc3cccc(C#N)c3nc12 1772598286 CJVKKYYMQHUUCK-MDZDMXLPSA-N 289.338 3.439 30 1 CGEF Oc1ccc(C#C/C=C\COc2ccc(O)cc2)cc1 14502778 GXRXAVMCQJHRCM-IWQZZHSRSA-N 266.296 3.085 30 1 CGEF endogenous,in-man Oc1ccc(Cl)cc1/C=N\Nc1nncc2ccccc12 653890264 IMGXHIULEJAGSK-NVMNQCDNSA-N 298.733 3.435 30 1 CGEF N#Cc1cc2nc(-c3cc4cc(N)ccc4o3)[nH]c2cc1C#N 587252308 WAFDOAGXLISQOW-UHFFFAOYSA-N 299.293 3.302 30 1 CGEF CC(C)[C@@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)N(C)C 587198300 FBSRJBKJMXDLLU-ZDUSSCGKSA-N 276.771 3.347 30 1 CGEF C=CCn1ncc2c(SCc3ccccc3)ncnc21 28894517 HEFJXESEQWKVPW-UHFFFAOYSA-N 282.372 3.305 30 1 CGEF C=CCN[C@H]1Cc2c(cccc2OC)C[C@@H]1CC=C 27761727 JQJNTCKLKLROLO-HOCLYGCPSA-N 257.377 3.130 30 1 CGEF O=C(/C=C/c1ccc2cc(O)ccc2n1)c1ccncc1 141246575 FBTQKPMMWWFNFL-ZZXKWVIFSA-N 276.295 3.232 30 1 CGEF Cc1cc2[nH]c(-c3cc(O)cc(C#N)c3)nc2cc1[N+](=O)[O-] 587189413 BXDHCKWDQRQWJY-UHFFFAOYSA-N 294.270 3.024 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ccsc1CO 587919245 WBZRFHRUKNRYER-UHFFFAOYSA-N 278.760 3.302 30 1 CGEF CCC(=O)/C(=C\I)c1ccccc1 17257866 FWKMZCXFDQPRAC-NTMALXAHSA-N 286.112 3.442 30 1 CGEF COc1ccc([C@@H](O)/C2=C\C#CCCCCC#C2)cc1 169337641 FACKIHDCFSMMMU-BXBOZWQASA-N 266.340 3.236 30 1 CGEF C/C(=N/n1c(C)cs/c1=N/C(C)C)c1ccccc1 6223595 YOYAMYGUUUSRJG-MWPXPLBMSA-N 273.405 3.439 30 1 CGEF COc1cc(C#N)cc(-c2cc3ncccc3cn2)c1 28826027 YBYSMAYSUKEUHM-UHFFFAOYSA-N 261.284 3.177 30 1 CGEF in-vivo C#CCCCCOc1ncc(-c2ccccc2OC)n1C 103244492 JXZDXRISBRZIAA-UHFFFAOYSA-N 284.359 3.278 30 1 CGEF O=C(CC(c1ccccc1)c1ccccc1)NCCS 66166094 OBWWQAVWKRLIJP-UHFFFAOYSA-N 285.412 3.255 30 1 CGEF in-vitro C=CCN(OCc1ccc(OC)cc1)c1ccccn1 73196684 ZEBZAAFNCQVQNO-UHFFFAOYSA-N 270.332 3.214 30 1 CGEF O=c1c2ccccc2sn1/N=C/c1cccc(F)c1 40939306 RALYLMSOLUULAU-CXUHLZMHSA-N 272.304 3.084 30 1 CGEF COc1c(F)ccc(F)c1-c1nc2ccc(C#N)cc2[nH]1 587133258 QZJDFQQPADHYFQ-UHFFFAOYSA-N 285.253 3.388 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cncc(CCC=O)c1 587908243 OLMZKLUDCZENHZ-UHFFFAOYSA-N 299.757 3.275 30 1 CGEF C=CCC[C@]1(CC)NCCc2c(C(=O)O)cccc21 963124568 RNRAMPHHSKWOMZ-INIZCTEOSA-N 259.349 3.102 30 1 CGEF C=CCOc1cccc(/C=C2/N=C(C)C(C(=O)OC)=C2O)c1 4094628 FMPNWKWQJVJLSN-GXDHUFHOSA-N 299.326 3.052 30 1 CGEF CC/C=C(C)/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17044997 HMWKNWMAOQBCLM-DZKPWUJRSA-N 278.268 3.257 30 1 CGEF N#C[C@H](c1cccc(O)c1)[C@@H](C#N)c1cccc(O)c1 27425105 UMROKGUTNSZNIQ-IYBDPMFKSA-N 264.284 3.012 30 1 CGEF CC1=CC(=O)[C@@](C)(CC(C)=CC(=O)O)C[C@@H](C)C1 2356413574 FBHGNSRUMXJCEA-XHDPSFHLSA-N 250.338 3.359 30 1 CGEF C=CCOc1ccc2c3c1CCN(C)C[C@H]3CCC2 27726621 JQVPPKQPXFBVHU-CQSZACIVSA-N 257.377 3.159 30 1 CGEF C#C[C@]1(O)CC[C@H]([C@H]2CCc3cc(O)ccc3C2)C1(C)C 28255976 HOIXFEOLLXNKQH-WDYCEAGBSA-N 284.399 3.298 30 1 CGEF CC1(C)CC(=O)C(CO)=C(c2cccc3ccccc23)C1=O 36388438 QSXGYHXDVCEGOC-UHFFFAOYSA-N 294.350 3.154 30 3 CGEF C/C=C\C#CC#C/C=C/C=C/C=C/C(=O)NCCC(C)C 238731796 MUWVVXZTDXINSN-PPMOTMRESA-N 281.399 3.400 30 1 CGEF C=C1C(=O)O[C@H]2[C@H]1CC/C(C(F)F)=C\CC[C@@]1(C)O[C@@H]21 473089360 LCZSJAOXVXQQRC-LVPMNLMOSA-N 284.302 3.007 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc2c(C)[nH]nc2cn1 587912870 AFVBSVHKHLAPQE-UHFFFAOYSA-N 297.745 3.328 30 1 CGEF C#CCOc1ccc(-c2nc3cc(OC)ccc3[nH]2)cc1 587564934 ZFCHKKMLYREKEL-UHFFFAOYSA-N 278.311 3.251 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(C=O)c(F)cn1 587917262 DPOKURNUAYOWQG-UHFFFAOYSA-N 289.693 3.095 30 1 CGEF N#Cc1cc2nc(CCc3ccccc3F)[nH]c2cc1C#N 587150754 SGFIUPCXTONUCP-UHFFFAOYSA-N 290.301 3.231 30 1 CGEF N#Cc1cc(O)cc(-c2nc3cnc4ccccc4c3[nH]2)c1 587191490 QCRZHTZNAWFQSM-UHFFFAOYSA-N 286.294 3.355 30 1 CGEF CCOc1cccc(/C=N/c2cccc(C(=O)O)c2)c1O 487320 UQPASELDWSURJA-LICLKQGHSA-N 285.299 3.240 30 1 CGEF C=CCN1CCc2c(OC)ccc3c2[C@@H](CCC3)C1 27715745 COCSDYVMAKAKDD-AWEZNQCLSA-N 257.377 3.159 30 1 CGEF COC(=O)C[C@H]1CC=CC(=O)/C1=C(O)/C=C/c1ccccc1 102149276 HAXYQNFQUDHACW-LVJWOEPNSA-N 298.338 3.220 30 1 CGEF C=C[C@H](O)C#CC#CCC=CCCCCCCCC(=O)O 2356679805 HQHIHSWDBHBMOJ-KRWDZBQOSA-N 288.387 3.302 30 1 CGEF Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C[C@H]2O 34864980 GNNBXNHGPBKBJR-MRXNPFEDSA-N 266.344 3.278 30 1 CGEF N#Cc1ccc([C@H](c2ccc3cc[nH]c3c2)n2cncn2)cc1 40881109 MKOSMEBPRDYEEZ-GOSISDBHSA-N 299.337 3.269 30 1 CGEF COc1ccc(/N=C/[C@@H]2C(=O)Nc3ccccc32)cc1 169687758 SFJOKEDKKKIQAU-FBJMNJBLSA-N 266.300 3.133 30 1 CGEF C=C(CN1Cc2cccc3nc(O)n(c23)C[C@@H]1C)C(C)C 6495345 JAVCYAIBUAHAMA-ZDUSSCGKSA-N 285.391 3.158 30 1 CGEF COC(=O)C=C1CC[C@]2(C)[C@H](C)CCC[C@@]2(C)C1=O 2356505380 CJQOKVDQHHONIF-LYRGGWFBSA-N 264.365 3.281 30 1 CGEF N#Cc1cccc2nc(-c3cc(=N)[nH]c4ccccc34)[nH]c12 587253128 AEBPYAGQHMFVKU-UHFFFAOYSA-N 285.310 3.062 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(=N)[nH]cc1Cl 587902634 JDXLGWPYPJXBDS-UHFFFAOYSA-N 293.153 3.209 30 1 CGEF O=C1CCCC(Cl)=C1C(=O)c1ccccc1[N+](=O)[O-] 13473749 YFYHNUIHCYELLM-UHFFFAOYSA-N 279.679 3.023 30 1 CGEF C(#Cc1ccccn1)c1ccc(C#Cc2ccccn2)cc1 207487020 LRUNHYLVQLYHCI-UHFFFAOYSA-N 280.330 3.276 30 1 CGEF C=C(C)[C@@H]1C[C@@]2(C)C(=C[C@H](O)C[C@@H]2C)C[C@H]1OC(C)=O 1857617902 LNCIWDUEYDVOES-FEMNKSEZSA-N 278.392 3.238 30 1 CGEF COc1ccc([C@@H](C)NC(=O)[C@H](C#N)C(C)(C)C)cc1 103180910 HYEPFQATZGHHIN-RISCZKNCSA-N 274.364 3.058 30 1 CGEF CC(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=CC(=O)C1=O 101260644 GVXXUCUHAIBSIJ-UHFFFAOYSA-N 297.310 3.154 30 1 CGEF CCCCOc1ccc([C@H](C(=O)N(C)O)C(C)C)cc1 28022601 IVJIEZOAIZCFBG-OAHLLOKOSA-N 279.380 3.453 30 1 CGEF Cc1ccc(C#N)cc1C#Cc1ccc(CCC(=O)O)cc1 95595665 CFTAXOJAPNAVID-UHFFFAOYSA-N 289.334 3.284 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cccnc1C 587903699 XIRFZCPKPVYZHT-UHFFFAOYSA-N 257.720 3.452 30 1 CGEF CCn1nc(C(=O)c2coc3cc(C#N)ccc23)cc1C 587278568 RHEYBVBTFHYQRK-UHFFFAOYSA-N 279.299 3.060 30 1 CGEF Cc1cc2c(cc1F)[C@@H](c1cccc(F)c1C#N)NCC2 962300562 PQQBXQWCQNYNIE-QGZVFWFLSA-N 284.309 3.380 30 1 CGEF COc1cccc(C/N=C(N)/C=C/c2ccccc2)c1 13487822 YYXXKEYUZUZFKC-ZHACJKMWSA-N 266.344 3.266 30 1 CGEF C/C=C1\C(=O)/C(=C(/O)[C@@H](C)CCCCCC)C(=O)N1C 101673679 APZNPXHLBRZDMY-AEBCBEGESA-N 279.380 3.350 30 1 CGEF C[n+]1c(C#Cc2ccccc2)cccc1C#Cc1ccccc1 95584967 GMLJYLXXJXHXOG-UHFFFAOYSA-N 294.377 3.311 30 1 CGEF COc1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1 17889089 WLXBOGSQRRRDCY-VCHYOVAHSA-N 295.294 3.258 30 1 CGEF Cc1cc(C)c(-c2ccc(C(=O)NO)cc2)c(C)c1 26247452 UDRJUHFHIVXDHE-UHFFFAOYSA-N 255.317 3.398 30 1 CGEF CC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)CC1(C)C 2356325711 ZFJSQMZNZSWOPM-CYBMUJFWSA-N 250.338 3.359 30 1 CGEF CCCCOc1ccc(C(=O)C/C=N/OCC)cc1 103153509 SNPHNDAUPFXVKY-LFIBNONCSA-N 263.337 3.461 30 1 CGEF CCCCCCCc1noc(C2=CCCN(C)C2)n1 36289017 UGAWFRZIMHNFMA-UHFFFAOYSA-N 263.385 3.301 30 1 CGEF C=CCc1c(O)cc(O)c2c(=O)c3cc(OC)ccc3oc12 95485920 URMXTBOIJSCOGI-UHFFFAOYSA-N 298.294 3.095 30 1 CGEF biogenic,in-vitro Cc1cnc(Cl)c2[nH]c(-c3cc(O)cc(C#N)c3)nc12 587192214 WVZBZWFBEAVPPE-UHFFFAOYSA-N 284.706 3.164 30 1 CGEF COc1ccc(Cl)cc1C#Cc1ncccc1[N+](=O)[O-] 587912932 BMYMOAZLYIINCZ-UHFFFAOYSA-N 288.690 3.052 30 1 CGEF COc1ccccc1C[C@@]1(C)SC(O)=C(C)C1=O 101033891 NXWQXQMALARPAW-CQSZACIVSA-N 264.346 3.102 30 1 CGEF CC(C)COc1ncccc1/C(=N/O)Nc1ccccc1 72184457 MPRKZUDWEDBAOV-UHFFFAOYSA-N 285.347 3.364 30 1 CGEF COc1ccccc1C(=O)/C=C/c1ccccc1[N+](=O)[O-] 72108168 ONFFVLQFJTYEPI-ZHACJKMWSA-N 283.283 3.500 30 1 CGEF O=C(CCc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1 84617592 ASZRLADWUPGGIS-GOSISDBHSA-N 296.366 3.152 30 1 CGEF CC(=O)c1ccccc1C#Cc1ccc(CCC(=O)O)cc1 95594670 ZOXPBDVUXQZFJD-UHFFFAOYSA-N 292.334 3.306 30 1 CGEF C[C@@H]1/C(=N/N)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 299847885 WMICHCVBIKKMHS-ALSUJRTKSA-N 279.387 3.413 30 1 CGEF C=CCC(C)(C)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587954414 SXEZHXAQWOTVNI-LBPRGKRZSA-N 258.325 3.140 30 1 CGEF CC#Cc1ccc2c(c1)O[C@@H](c1ccc(O)cc1O)[C@H](C)O2 13340022 SJZOQGKPKOQBFS-BBATYDOGSA-N 296.322 3.370 30 1 CGEF biogenic,in-vitro C=C1CCC(OC(C)=O)=C(C)CC[C@H](C(C)(C)O)C[C@@H]1O 2356285498 QZYCUDRAMHSVOE-GJZGRUSLSA-N 296.407 3.092 30 1 CGEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)[C@@H](OC(C)=O)C[C@@H]12 28457578 DPXBPEOSQDXEQD-UMMMEFPSSA-N 290.359 3.092 30 1 CGEF CO/N=C(/c1ccc(C(F)(F)F)cc1)c1cccnc1 72185679 KXWVAZYHMJVRRN-UYRXBGFRSA-N 280.249 3.499 30 1 CGEF O=[N+]([O-])c1ccccc1/C=C\C=NN=Cc1ccccc1O 254096544 WFEUZFKDNXQCNF-KKAZTPFXSA-N 295.298 3.419 30 1 CGEF CC(C)(C)c1c(CC#N)[nH]c2cccc([N+](=O)[O-])c12 587646812 KPLQVABTBPRJCA-UHFFFAOYSA-N 257.293 3.440 30 1 CGEF Cc1cccc(/C=C/C(=O)c2ccc(O)c(O)c2O)c1 1857573681 LFKMAOPCWSPZGY-FNORWQNLSA-N 270.284 3.008 30 1 CGEF CC1=Cc2ccc3c(c2C(=O)C1=O)CC(C)(C)CC3 1857642150 RIWOESUABLTVEM-UHFFFAOYSA-N 254.329 3.370 30 1 CGEF CCCC[C@@H](O)/C=C\C(=O)CCc1ccc(O)c(OC)c1 205185057 SEWFXECKZBLANJ-CFYYFVFUSA-N 292.375 3.010 30 1 CGEF Cc1ccccc1C(=O)/C=C1\Nc2ccccc2OC1=O 1857548323 WRNZWBUQMKAKGA-UVTDQMKNSA-N 279.295 3.093 30 1 CGEF C=C[C@@](C)(O)C[C@H](C=C(C)CC(=O)C=C(C)C)OC(C)=O 2356383841 AXXJTACQKRRZET-DLBZAZTESA-N 294.391 3.117 30 1 CGEF C=C1CCCC(C)=C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2C1 2356287991 TYPZYVUMYQAIMD-JYJNAYRXSA-N 290.359 3.092 30 1 CGEF C#CCN=c1c2c([nH]c3cc(Cl)ccc13)CCCC2 1911571800 YRJBUPQHBMBODA-UHFFFAOYSA-N 270.763 3.234 30 1 CGEF CC(C(=O)OCC(F)(F)F)(C(F)(F)F)C(F)(F)F 3204819 CRTYZXAMJRNULS-UHFFFAOYSA-N 292.097 3.223 30 1 CGEF biogenic COC(=O)[C@]1(C)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 40719184 JFPRTDXRHXOBRN-DGCUDZEOSA-N 288.387 3.447 30 1 CGEF O=C(/C=C/c1ccc(O)cc1)C[C@H](O)CCc1ccccc1 82151695 MMBRTMDGWOPBHK-FHLIRTJZSA-N 296.366 3.358 30 1 CGEF C=CCN(CC=C)CCOCCCc1ccccc1 84653744 BBLWFVVLUUYDNS-UHFFFAOYSA-N 259.393 3.310 30 1 CGEF COCC/N=C(/C=C1\C=Cc2ccccc2N1C)SC 377605825 QSUIHOOEGFXGSH-JVCJPLAKSA-N 288.416 3.441 30 1 CGEF COc1ccc(Cl)cc1C#Cc1cc(=O)c(Cl)c[nH]1 587910926 ZLYNERQIYFKLFD-UHFFFAOYSA-N 294.137 3.090 30 1 CGEF C=CCSc1nnc2c(n1)[nH]c1ccc(OCC)cc12 4861465 CPTOYTOGCNLZHV-UHFFFAOYSA-N 286.360 3.183 30 1 CGEF C=C(C)CN1Cc2cccc3nc(O)n(c23)C[C@H]1CCC 6381074 WKPOQSWCUHFVGV-CQSZACIVSA-N 285.391 3.302 30 1 CGEF COc1ccccc1C(=O)CCCCCCCC(=O)NO 103208199 IJYOZSUODAOAHK-UHFFFAOYSA-N 293.363 3.114 30 1 CGEF COc1ccc(C(=O)C=Cc2ccc(O)cc2O)cc1 2356294109 SSIIMXFVLRNTNY-UHFFFAOYSA-N 270.284 3.003 30 1 CGEF C[C@H]1CC[C@H]2CC3=C(C(=O)O)[C@@H](C=O)C[C@]31C2(C)C 2356583963 OIUIPSRMLULVKQ-QUIZZNFMSA-N 262.349 3.049 30 1 CGEF CC(=O)OC/C1=C/CCC(=O)/C=C\[C@H]2[C@@H](CC1)C2(C)C 36489885 MQNYOYOQPDJLJV-PEXFBTPGSA-N 276.376 3.447 30 1 CGEF C=CCc1[nH]c2cc(Br)ccc2c1CCNC 72127764 MLHOEZKLSFADDX-UHFFFAOYSA-N 293.208 3.421 30 1 CGEF CN1CCC[C@H]1CCc1c[nH]c2ccc(C#N)cc12 45368193 RNUULABSDAUYCP-AWEZNQCLSA-N 253.349 3.066 30 1 CGEF C=C(C)[C@@H]1CC[C@](C)(O)[C@H]1CC(C(=O)O)=C(C)C 299818935 ASZQRAIGXCXFGJ-WHOFXGATSA-N 252.354 3.151 30 1 CGEF C[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572171 TWOJQLOMDCBWIO-WMLDXEAASA-N 295.294 3.026 30 1 CGEF C#CCn1ccc2ccc(NC(=O)N(CC)CC)cc21 1857764484 KEWFBDRPBLDDKX-UHFFFAOYSA-N 269.348 3.148 30 1 CGEF O=C(NO)c1ccc(OCc2cccc(Cl)c2)cc1 5579245 IWGWEPJFTRRPKL-UHFFFAOYSA-N 277.707 3.038 30 1 CGEF