smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C1CCc1ccccc1 1573094 REAMZLVQEFHINY-STQMWFEESA-N 267.288 1.171 30 40 CDEB COC[C@@](C)(CCO)NCc1cc(C#N)ccc1F 79920759 XSROILLWVIWDSC-CQSZACIVSA-N 266.316 1.574 30 40 CDEB CCCCCCCCN1C(=O)CC(=O)NC1=S 3277790 QLDNKOIAHZVBLU-UHFFFAOYSA-N 256.371 1.980 30 40 CDEB CS[C@@H]1C(C(=O)C(F)(F)F)=C(CC(=O)O)C(=O)N1C 62716227 SGOUOEWECGUKEJ-SECBINFHSA-N 297.254 1.050 30 40 CDEB C[C@H](O)CN1CCN(Cc2ccc(C#N)cc2)CC1 58430939 XWHFCGPSUCWUOF-ZDUSSCGKSA-N 259.353 1.057 30 40 CDEB CC1CCC(NS(=O)(=O)N(C)CCC#N)CC1 28083136 HRPIYBIXVHSTRP-UHFFFAOYSA-N 259.375 1.245 30 40 CDEB O/N=C1/CCc2nonc2/C1=N/Nc1ccccc1 100496530 GFLIUWMYRGYJFD-FGMCQLMKSA-N 257.253 1.662 30 40 CDEB C=CCCN1CCN(C2C[C@@H]3CC[C@@H](C2)N3C)CC1 104378226 RESYWUMMPOMFLF-GJZGRUSLSA-N 263.429 1.805 30 40 CDEB Cc1nc(CN2CCCN(c3ncccc3C#N)CC2)no1 64633265 NMBQUBCLYRGKOS-UHFFFAOYSA-N 298.350 1.357 30 40 CDEB C[C@H](C#N)NS(=O)(=O)c1cccc2ncccc12 96484828 JIENQLRHTZERJX-SECBINFHSA-N 261.306 1.425 30 40 CDEB C=C(Br)CN(C)C[C@H]1CCS(=O)(=O)C1 71921067 IUBWPUWMSHCAGW-SECBINFHSA-N 282.203 1.262 30 40 CDEB CCC[C@@H](C)S(=O)(=O)/N=C(\O)c1cccnc1 95426613 OSLASODYQRRWAJ-SECBINFHSA-N 256.327 1.905 30 40 CDEB C=C(C)CN(CC)C(=O)CSc1n[nH]c(=O)n1C1CC1 8213051 GQONVFRQQSFQHH-UHFFFAOYSA-N 296.396 1.423 30 40 CDEB CC[C@@H](C#N)S(=O)(=O)NCc1ccccc1F 72297332 QMMOUBKOCCGWIS-JTQLQIEISA-N 256.302 1.547 30 40 CDEB COc1cc(C#N)ccc1Cn1nc(C)c(CCO)c1C 97115007 HYHLJYMYXNSHLA-UHFFFAOYSA-N 285.347 1.963 30 40 CDEB C#CCN(Cc1cccc(C)n1)Cc1cc(=O)c(O)co1 76144076 UMDHMCDGDMBJJU-UHFFFAOYSA-N 284.315 1.684 30 40 CDEB CCOc1ccc(NC(=O)NCC#CCN(C)C)cc1 75164344 FLXFIFCSVXARSO-UHFFFAOYSA-N 275.352 1.772 30 40 CDEB C/C(=C\C(=O)N1CCO[C@@H](C#N)C1)c1cccc(F)c1 98009595 OGBZLJJOPKOXAZ-OIOXUXFSSA-N 274.295 1.980 30 40 CDEB COCCN(CCOC)C(=O)c1cccc(C#N)c1 42258695 MAVSDSPWRCMDQT-UHFFFAOYSA-N 262.309 1.293 30 40 CDEB CC(C)(C)c1nnc(N/N=C/c2cccs2)[nH]c1=O 16776930 CGSJDFHUFIXXOF-NTUHNPAUSA-N 277.353 1.970 30 40 CDEB C=CCNC(=O)Cn1cccc2cc(C3CCNCC3)nc1-2 19016061 OHCLLJXBYSAPQT-UHFFFAOYSA-N 298.390 1.757 30 40 CDEB Cc1cc(C)n(-c2nncn2/N=C\c2ccccc2)n1 35045933 DFYLXPQRMXDUMF-SXGWCWSVSA-N 266.308 1.963 30 40 CDEB C=C(Cl)COC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100006758 JDQQHYBAWBPWFX-XKNYDFJKSA-N 256.685 1.805 30 40 CDEB Cn1ncc(/N=C/c2ccccc2[N+](=O)[O-])c1C(N)=O 100673295 QJDPUEUZLZXAOB-MKMNVTDBSA-N 273.252 1.178 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCO[C@H](C)C1 36389835 YKOIKTDFZVSRJG-DYEKYZERSA-N 267.373 1.150 30 40 CDEB COC1(OC)CCC2=C(C)C(=O)CC[C@]2(CO)C1 1715868 YTNSMWFIIRDFEW-CYBMUJFWSA-N 254.326 1.818 30 40 CDEB CCOC(=O)N1CCN([C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1 100986969 ALCHYENEIWGTJQ-IRNMJPHXSA-N 281.356 1.389 30 40 CDEB N#C[C@@]12C(=O)[C@@H]3[C@@H]4C=C[C@H](C4)[C@H]3C(=O)[C@]1(C#N)[C@H]1C=C[C@H]2C1 103909726 RUAFZEMUROLTPA-ZOCCQFJOSA-N 290.322 1.802 30 40 CDEB C#CCN(CCC)S(=O)(=O)c1ccccc1C(=O)OC 57101262 CJTRJRURTIYUOQ-UHFFFAOYSA-N 295.360 1.507 30 40 CDEB C[C@H](C#N)CN(C)C(=O)c1ccc2c(c1)NC(=O)CN2C 58307834 PCXJBLSOOJQNGY-SNVBAGLBSA-N 286.335 1.307 30 40 CDEB CCOc1cccc(/C=N/N2C(=O)CSC2=S)c1O 3229313 URVKQLUKRMFRKO-AWNIVKPZSA-N 296.373 1.985 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](CO)C1 12743890 UASZRDIUBMKCSQ-SNVBAGLBSA-N 261.281 1.675 30 40 CDEB C=CCN1C(=O)N/C(=C/c2cccc(OC)c2)C1=O 409139544 OBSZCJCRLQHYPY-FMIVXFBMSA-N 258.277 1.774 30 40 CDEB Cn1c(N[C@H]2CCc3ccccc32)c(C#N)c(=O)n(C)c1=O 12892278 SUNQTRUOMGGCTQ-ZDUSSCGKSA-N 296.330 1.055 30 40 CDEB C=C(Br)CSc1ncc(C#N)c(N)n1 48834064 CLHAGWIXGSWJCO-UHFFFAOYSA-N 271.143 1.931 30 40 CDEB N#Cc1ccc2c(c1)N(C(=O)c1cnn3cccnc13)CC2 89884865 STEZJBZBHAOUKD-UHFFFAOYSA-N 289.298 1.804 30 40 CDEB C#CCNC(=O)[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 84737848 CRKOWEDLTCVNKX-NWDGAFQWSA-N 280.368 1.819 30 40 CDEB C[C@H]1CN=C(N2CCN(c3ccc(C#N)cn3)CC2)S1 84715284 SCZMKKFNTLTGDW-NSHDSACASA-N 287.392 1.567 30 40 CDEB N#C[C@@H](C(=O)NC1CCCC1)C(=O)C1CCOCC1 79852355 GUMOKTCTHFHSGS-GFCCVEGCSA-N 264.325 1.181 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc[nH]1 409141048 LJMDYVSKISIYHK-UFNIHJEGSA-N 255.277 1.156 30 40 CDEB O=C(/C=C/c1ccc([N+](=O)[O-])o1)CCN1CCOCC1 31924965 OKDSXHYEAHPAFP-OWOJBTEDSA-N 280.280 1.492 30 40 CDEB Cc1nn(C)cc1C[C@H](C#N)C(=O)NCCc1ccccc1 40288217 OUXYUMVCKRKUCW-OAHLLOKOSA-N 296.374 1.770 30 40 CDEB O=[N+]([O-])c1cc(Br)c(O)c(C=NO)c1 250770008 YZRIURQYCIFSOM-UHFFFAOYSA-N 261.031 1.871 30 40 CDEB C=CCCC(=O)NCC#CCOc1ccccc1C(N)=O 90743708 VKDGBVXTWARTBV-UHFFFAOYSA-N 286.331 1.250 30 40 CDEB Cc1cc(NC(=O)COc2ccccc2C#N)n(C)n1 11432756 NECAFDLTZYTEHG-UHFFFAOYSA-N 270.292 1.618 30 40 CDEB Cc1cc([C@@H]2CCCN2CC(=O)NCCC#N)no1 27887837 XOLVARVVSUPGDL-LBPRGKRZSA-N 262.313 1.150 30 40 CDEB CN(C)c1ccc(/C=N/Nc2ccc3nnnn3n2)cc1 4181509 MGTRSZVJVVKKRN-NTEUORMPSA-N 282.311 1.031 30 40 CDEB C#CCN1CCC(C(=O)N=c2[nH]c3ccccc3[nH]2)CC1 50024025 GURBHFDRFKTVAN-UHFFFAOYSA-N 282.347 1.269 30 40 CDEB COC(=O)CN(Cc1cc(F)ccc1C#N)C1CC1 268276825 DWCBJBISGNHGRC-UHFFFAOYSA-N 262.284 1.835 30 40 CDEB CSc1nc(SC)c2cnn(C[C@@H]3CO3)c2n1 1616069 ZPILZPGMOBJKFM-ZCFIWIBFSA-N 268.367 1.669 30 40 CDEB CCCOc1ccc(C/N=C(/N)N2CCOCC2)cc1 104163801 ZOUVTQRWKYBIAE-UHFFFAOYSA-N 277.368 1.622 30 40 CDEB NC(=O)C(=O)[C@@H]1CCC2=C(Sc3ccccc3N2)C1=O 102954753 FLTYAVOZCDPFHA-SSDOTTSWSA-N 288.328 1.449 30 40 CDEB COc1ccc(C2=NNC(=O)/C2=N\Nc2ccncc2)cc1 49109272 TUSZCESBTPTMNX-UHFFFAOYSA-N 295.302 1.392 30 40 CDEB CN(Cc1ccco1)c1ncnc2c1cnn2CCC#N 65519883 KPSMUGUWGQVYQG-UHFFFAOYSA-N 282.307 1.969 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)COc1ccc(C#N)cc1 5868280 BWFFECLRUZCOCT-OAHLLOKOSA-N 271.320 1.992 30 40 CDEB CCOCCN1CCN(Cc2cc(C#N)ccc2F)CC1 69655662 BQNFKCUDLPCQCV-UHFFFAOYSA-N 291.370 1.851 30 40 CDEB O=C(NO)c1cccc(C(=O)NCCc2ccncc2)c1 95921743 DIRMJRXOJRREKD-UHFFFAOYSA-N 285.303 1.173 30 40 CDEB in-vitro C[C@H](NCCCNS(C)(=O)=O)c1ccc(C#N)s1 95979790 HIXZCDPPXBPWDU-VIFPVBQESA-N 287.410 1.210 30 40 CDEB N#CCn1ccn(-c2ccccc2Cl)c(=O)c1=O 22723482 HEVXVFTZNUAPKJ-UHFFFAOYSA-N 261.668 1.176 30 40 CDEB COCCCC/N=C(\N)Nc1ccc(OC)cc1 170913774 DJAXXSROMNDSRB-UHFFFAOYSA-N 251.330 1.848 30 40 CDEB CC(C)C[C@@H](C#N)NC(=O)[C@H](C)NC(=O)c1ccoc1 69562977 CPGPKMOYGPHCOD-JQWIXIFHSA-N 277.324 1.452 30 40 CDEB CN1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1 5879275 STRLPRVVGFONBP-UHFFFAOYSA-N 271.280 1.090 30 40 CDEB C=CCNC(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 19946654 KHNXEJLNJCPTDE-UHFFFAOYSA-N 296.392 1.372 30 40 CDEB O=C1c2cccc(Br)c2C(=O)[C@@H]1[N+](=O)[O-] 2570452 SUQVGFUAHDXGSX-SSDOTTSWSA-N 270.038 1.473 30 40 CDEB C[C@H]1CN(C(=O)COc2ccc(C#N)cc2)CCO1 11298641 WXSMOKCRMZIOHE-NSHDSACASA-N 260.293 1.184 30 40 CDEB N#Cc1ccc(C(=O)NCCCN2CCOCC2)cc1 14110159 RBWYAOFSSVXHFX-UHFFFAOYSA-N 273.336 1.010 30 40 CDEB N#CCSc1nnc(CNC(=O)c2ccccc2)o1 5107326 RLHSUPZZXFDANV-UHFFFAOYSA-N 274.305 1.615 30 40 CDEB N#Cc1cccc(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 245204318 SVKKNXGLPHJSGA-BYNSBNAKSA-N 278.311 1.865 30 40 CDEB CCN(C/C(O)=N/C)S(=O)(=O)N1CCCCCC1 30436450 WMTJCRPOJJYTRU-UHFFFAOYSA-N 277.390 1.015 30 40 CDEB N#Cc1cccc(NC(=O)NCCCn2cccn2)c1 40526259 DCCUPERQERMMSB-UHFFFAOYSA-N 269.308 1.967 30 40 CDEB N#Cc1nc2[nH]c(-c3ccccc3)cc(=O)n2c1C#N 102260855 ZAZBEQQDDNTVJB-UHFFFAOYSA-N 261.244 1.433 30 40 CDEB N#Cc1cc(Cl)ccc1N1CCS(=O)(=O)CC1 52859613 VMKSBEUOQIWPIZ-UHFFFAOYSA-N 270.741 1.446 30 40 CDEB CCc1nnc(N/N=C\c2ccc(OC)cc2OC)n1N 33459555 MKVXWIMNPIBIRM-NVNXTCNLSA-N 290.327 1.018 30 40 CDEB Cc1c(CN[C@H](C)Cn2ccnc2)cc(C#N)n1C 58055302 YKLWQSBMTBVCBP-LLVKDONJSA-N 257.341 1.580 30 40 CDEB COC(=O)COc1nc(C)c2c(c1C#N)CC(C)(C)OC2 2344121 DHZXKPDJCLOGAU-UHFFFAOYSA-N 290.319 1.665 30 40 CDEB C=CCNC(=O)CN1CCN(c2cccc(OC)c2)CC1 12528051 QLWMGMFFRCVDBM-UHFFFAOYSA-N 289.379 1.119 30 40 CDEB C#Cc1cccc(NC(=O)[C@@H](NC(C)=O)C(C)C)c1 12736018 DMEGGCYVUPCFHB-AWEZNQCLSA-N 258.321 1.767 30 40 CDEB CC(C)(C)OC(=O)N[C@H]1C[C@H](OS(C)(=O)=O)C1 116356528 QGILWUJAWZMBPJ-OCAPTIKFSA-N 265.331 1.018 30 40 CDEB C=CCN(CC(=O)N1CCNC1=O)Cc1cccc(C#N)c1 63300769 OIXIUBRQSBRESV-UHFFFAOYSA-N 298.346 1.098 30 40 CDEB COC(=O)[C@@H]1CN(Cc2ccc(C#N)cc2F)C[C@@H](C)O1 95414043 TVZIMJSMIXFCAW-YGRLFVJLSA-N 292.310 1.460 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)C=O 218537249 ZZGZMIFEYNRRPL-UPJWGTAASA-N 281.308 1.435 30 40 CDEB CCC[C@H](C#N)NC(=O)CNC(=O)CC(C)(C)C 69382273 PUSBASLJBKTSHF-SNVBAGLBSA-N 253.346 1.347 30 40 CDEB N#CCCCCS(=O)(=O)N[C@H]1CCCSC1 96452744 HUCHVFVSRIEWTK-JTQLQIEISA-N 262.400 1.495 30 40 CDEB C=CCNc1nn(-c2ccccc2OC)nc1C#N 256048988 XNTFQTITSPNWQS-UHFFFAOYSA-N 255.281 1.745 30 40 CDEB CNC(=NCc1cccnc1N1CCCCC1)NC 75126473 XBGBZXIUWJNCCK-UHFFFAOYSA-N 261.373 1.367 30 40 CDEB C=CCNc1nnc(Sc2ccc3nnnn3n2)s1 14114377 HKYDUNHRZFKDPA-UHFFFAOYSA-N 292.353 1.120 30 40 CDEB CCOC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1 2566970 FCYPINHJDOBNFS-VMPITWQZSA-N 279.258 1.907 30 40 CDEB CN(Cc1ccncc1)S(=O)(=O)c1ccc(C#N)cc1 35207428 ZELAOLAXOXPRTP-UHFFFAOYSA-N 287.344 1.774 30 40 CDEB CCc1nccn1CC1CN(c2cccc(C#N)n2)C1 2086881864 QBNURUDWOMREAZ-UHFFFAOYSA-N 267.336 1.849 30 40 CDEB C=CCNC(=O)c1nn(-c2ccc(CC)cc2)nc1CO 21173009 HXLSFYTXWRNPAK-UHFFFAOYSA-N 286.335 1.238 30 40 CDEB N#CCSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1 54506288 JTXVNUQVMFQNDP-NSHDSACASA-N 293.396 1.673 30 40 CDEB CC(C)N1CCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC1 28973412 WRMBSDYPQJMQLZ-HNNXBMFYSA-N 280.416 1.067 30 40 CDEB COc1ccc(OC)c(/C=N/O[C@@H]2CCN(C)C2=O)c1 75140135 DTEFSUWGFVZSOK-GULXKOIASA-N 278.308 1.285 30 40 CDEB C[C@@H]1CN(C(=O)CSc2ncccc2C#N)C[C@@H](C)O1 7051652 RCOSAYZLRDFYDY-GHMZBOCLSA-N 291.376 1.681 30 40 CDEB N#CCCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1 26481129 GMGGLNHCIWQNAB-UHFFFAOYSA-N 261.285 1.025 30 40 CDEB C=CCN(CC=C)C(=O)CCCN1C(=O)NC(C)(C)C1=O 58379374 MPWJSPCBZSZQMY-UHFFFAOYSA-N 293.367 1.298 30 40 CDEB C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O 3159388 ZPIAJABLAZAXBG-UWTATZPHSA-N 285.115 1.409 30 40 CDEB O=[N+]([O-])c1cc(Cl)cc(/C=N/n2cnnc2)c1O 38163567 QJOLPNZPBHGSTI-QLKAYGNNSA-N 267.632 1.428 30 40 CDEB COCCNC(=S)Nc1cc(OC)c(OC)cc1C#N 13598868 BEONDPZRVGHOIJ-UHFFFAOYSA-N 295.364 1.508 30 40 CDEB CC/N=C(/NCCc1cccc(C(=O)NC)c1)NC1CC1 81512350 PUGKCBYCZPJVQT-UHFFFAOYSA-N 288.395 1.306 30 40 CDEB COCCN1CCN(Cc2cc(C#N)ccc2F)C[C@H]1C 69840507 KUJUGBBERZVIOZ-CYBMUJFWSA-N 291.370 1.850 30 40 CDEB CC1=NOC(=O)/C1=C/c1cccc(OCC(=O)O)c1 409078704 JDAIRPYZIXMGHD-IZZDOVSWSA-N 261.233 1.466 30 40 CDEB CN(CC#N)S(=O)(=O)c1cnn(Cc2ccccc2)c1 97048771 IASQEXLXVHXRBX-UHFFFAOYSA-N 290.348 1.075 30 40 CDEB C#CCNC(=O)N[C@H](C)[C@@H](O)c1c(F)cccc1F 97009881 MDRREDPSMYDVJD-PRHODGIISA-N 268.263 1.319 30 40 CDEB N#Cc1cccnc1N[C@H](CO)Cc1ccc(O)cc1 97235012 MBWDEDIUSITWBQ-ZDUSSCGKSA-N 269.304 1.674 30 40 CDEB C=CCNS(=O)(=O)Cc1ccc(N[C@H]2CCOC2)cc1 95971941 NFTWXNUYBFLPTO-AWEZNQCLSA-N 296.392 1.493 30 40 CDEB Cc1cc(/C=N/NC(N)=S)c(C)n1C[C@H]1CCCO1 409196371 ULVVVDAHZCVKCG-IWTIEGKHSA-N 280.397 1.451 30 40 CDEB CN(CC#CCNC(=O)c1ccncc1)Cc1ccccc1 85470633 GKHNSUROMABYSA-UHFFFAOYSA-N 293.370 1.947 30 40 CDEB COC[C@@H](C)Oc1c(N)cc(C#N)n1C[C@H]1CCCO1 225877228 FFESMGHYNSSJNG-ZYHUDNBSSA-N 279.340 1.535 30 40 CDEB COC(=O)[C@@H]1C[C@H]1C(=O)N[C@@]1(C#N)CCC[C@@H](C)C1 195530398 ZPOVTACKNBFZPJ-BIAAXOCRSA-N 264.325 1.384 30 40 CDEB C=CCN1CCC2(CCN(C(=O)N3CCCC3)CC2)C1=O 96046840 AKLKAEIHBANZAB-UHFFFAOYSA-N 291.395 1.703 30 40 CDEB Cc1cc(S(=O)(=O)NC(C)(C)C#N)sc1C 97048770 OXTQXQHVEUYQRG-UHFFFAOYSA-N 258.368 1.945 30 40 CDEB C=CCN1CC[C@H]2OCCC[C@@]2(COCC(=O)N(C)C)C1 96065042 YNIWLIHBTRUNIP-ZBFHGGJFSA-N 296.411 1.148 30 40 CDEB CCOC(=O)/C(C)=N/Nc1cccc([N+](=O)[O-])c1 17004714 SXBCOJHYBVQZQX-XYOKQWHBSA-N 251.242 1.946 30 40 CDEB in-vitro Cc1cc(/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)[nH]n1 5401673 UJVZAGWZAMWLAY-NTUHNPAUSA-N 258.237 1.737 30 40 CDEB C=C(C)Cn1ccn(-c2ccccc2F)c(=O)c1=O 1776009132 VZQKWKAWMMEPAE-UHFFFAOYSA-N 260.268 1.714 30 40 CDEB CC(=O)Nc1nonc1-c1nc2ccccc2n1CCC#N 4075365 JZIQCSREXMBMBQ-UHFFFAOYSA-N 296.290 1.958 30 40 CDEB COc1nsc(I)c1C#N 33651 OKLLFRGXGSWZEC-UHFFFAOYSA-N 266.063 1.628 30 40 CDEB N#C[C@@H](C(=O)Cn1cncn1)c1ccc(C(F)(F)F)cn1 41553250 RMCDJEGPDYNVOF-SECBINFHSA-N 295.224 1.568 30 40 CDEB C#CCNS(=O)(=O)c1ccc(C(=O)N(CC)CC)cc1 13002864 UPOARPONPLTDRW-UHFFFAOYSA-N 294.376 1.080 30 40 CDEB Cc1ncc(C(=O)NCCNc2ncccc2C#N)s1 65402509 BTYGHTJPPVIRAM-UHFFFAOYSA-N 287.348 1.560 30 40 CDEB CC1(C)OC(=O)C(=NNc2ccccc2[N+](=O)[O-])C(=O)O1 17527882 BQAKHHRVYRJWIC-UHFFFAOYSA-N 293.235 1.199 30 40 CDEB C=CCN(CC(OC)OC)S(=O)(=O)c1ccc(C)cc1 72406717 HAQVYIUZIRSXDA-UHFFFAOYSA-N 299.392 1.791 30 40 CDEB O=[N+]([O-])c1ccc(/C=N\NC2=CS(=O)(=O)C=C2)cc1 31666976 OTYDDSURXYVRIP-GHXNOFRVSA-N 279.277 1.302 30 40 CDEB COCc1ccccc1N/C(N)=N/C[C@@H](C)OC 189390670 YCVUDYQGDHBRNK-SNVBAGLBSA-N 251.330 1.595 30 40 CDEB COC(=O)[C@H]1C[C@@H](O)CN1Cc1ccc(Cl)cc1C#N 185521921 VBYBRTHICIJBOH-CHWSQXEVSA-N 294.738 1.320 30 40 CDEB C[C@@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 217432776 IUJJKQHHRIGGGK-RMHZUWNSSA-N 294.310 1.781 30 40 CDEB COCc1nn(Cc2cccc(C)c2)c(N)c1C#N 225844916 QXBGZSJSGAPPOA-UHFFFAOYSA-N 256.309 1.840 30 40 CDEB C/N=C(\NC)NCc1nccn1CCc1ccccc1 81525076 CGBJEOBUCRWPFD-UHFFFAOYSA-N 271.368 1.421 30 40 CDEB C/N=C(/NC[C@H](c1ccco1)N1CCCC1)NC(C)C 89869709 DEMCOCNDESJHGE-CYBMUJFWSA-N 278.400 1.990 30 40 CDEB N#Cc1cc(Cl)ccc1NC[C@@H](O)CN1CCOCC1 95971852 APJACDKKWJSOQM-CYBMUJFWSA-N 295.770 1.317 30 40 CDEB N#Cc1ccc(C(=O)N2CC(OC[C@H]3CCOC3)C2)cc1 618257219 RWZSHXLCPFDJCJ-ZDUSSCGKSA-N 286.331 1.436 30 40 CDEB C=C1C(=O)O[C@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](O)[C@H]12 2060999769 FGJATCOCAOQTBA-RFGFWPKPSA-N 264.321 1.492 30 40 CDEB C=CCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC 2437007 LRSYZCKDHLQWGC-LBPRGKRZSA-N 262.309 1.256 30 40 CDEB CC(C)(C)NC(=O)COC(=O)COc1ccccc1C#N 3277388 ILOVRLRLXRQDKQ-UHFFFAOYSA-N 290.319 1.395 30 40 CDEB N#Cc1c(N2CCCC2)ncn(Cc2ccccc2)c1=O 1645586 MKNPBVIFFXEYFA-UHFFFAOYSA-N 280.331 1.763 30 40 CDEB C[C@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1cccc(C#N)c1 56017777 GQDZQYZCCRGMHS-XIACAKRESA-N 297.358 1.684 30 40 CDEB CNC1(c2nnnn2-c2ccccc2C#N)CCCCC1 35170821 XRRLWZXNVBVDLQ-UHFFFAOYSA-N 282.351 1.913 30 40 CDEB CC1=CC(=O)/C(=C\NC(=S)c2ccccc2)C(=O)O1 104301200 DETOUNIUUUDFMZ-DHZHZOJOSA-N 273.313 1.865 30 40 CDEB Cc1noc(C)c1CN1CCN(c2cc(C#N)ccn2)CC1 29444765 HAUKXLMWSXZDPY-UHFFFAOYSA-N 297.362 1.880 30 40 CDEB C[C@H](NC(=O)Cn1cnc(C#N)n1)c1cc2ccccc2o1 12906956 OYWJJRDEJPRXNV-JTQLQIEISA-N 295.302 1.773 30 40 CDEB N#Cc1cccc(NC(=O)N2CCN(C3CC3)CC2)c1 49396439 PDZYCSHQGIUIJK-UHFFFAOYSA-N 270.336 1.870 30 40 CDEB CC(C)Nc1nc(NC(C)(C)C)nc(OCC#N)n1 5093691 QTMRDAVVCMMOPB-UHFFFAOYSA-N 264.333 1.805 30 40 CDEB O=S(=O)(O)c1ccc(N/N=C/c2ccccn2)cc1 4361365 YCBUECNCMDEQMY-NTEUORMPSA-N 277.305 1.774 30 40 CDEB N#Cc1ncn(CC(=O)Nc2ccc(N3CCCC3)cc2)n1 14144037 KTPGAAKQORBQJO-UHFFFAOYSA-N 296.334 1.389 30 40 CDEB N#C[C@@]12C(O)=NC(=O)[C@]1(C#N)[C@@H]2c1ccc(F)cc1 19933216 RCOOLUBIRSDEAZ-CGJHYDBRSA-N 255.208 1.440 30 40 CDEB C#CCNC(=O)c1ccc(Br)cc1F 19476683 FJJVTOHZYBQBDD-UHFFFAOYSA-N 256.074 1.951 30 40 CDEB CC#CC(=O)Nc1ccc(N2CCOCC2=O)c(C)c1 669385410 MLFOPDRNUSJIPW-UHFFFAOYSA-N 272.304 1.320 30 40 CDEB C=CCNCc1ccc(OCC(=O)O)c(OCC)c1 62717031 YACONQUJHKHUGM-UHFFFAOYSA-N 265.309 1.824 30 40 CDEB C=C(C(=O)O)[C@@H]1CC2=C(C)C(=O)C[C@H]2[C@H](C)C[C@@H]1O 72320138 XZYBSTWAAUDUQG-WOMFVTFZSA-N 264.321 1.940 30 40 CDEB biogenic,in-vitro CO[C@H](C/N=C(/N)N1CCOCC1)c1cccc(Cl)c1 225455752 DILMAXZQPOKJLY-CYBMUJFWSA-N 297.786 1.674 30 40 CDEB N#CC1(NC(=O)c2cc(=O)c3ccccc3o2)CCC1 69352018 ZEWLBVZVNQUGFU-UHFFFAOYSA-N 268.272 1.969 30 40 CDEB C#CCN(Cc1ccc(C)cc1)S(=O)(=O)N1CCCC1 69812186 LYKYXBCFEQYYAA-UHFFFAOYSA-N 292.404 1.771 30 40 CDEB C=CCNc1nnc(S[C@@H]2CCOC2=O)s1 5785000 ASEGJTOWBPZVQZ-ZCFIWIBFSA-N 257.340 1.544 30 40 CDEB CC1=NNC(=O)[C@H]1[C@@H](c1cccc(O)c1)C(C#N)C#N 100548561 UZUDAODOFGXTHK-OLZOCXBDSA-N 268.276 1.261 30 40 CDEB CCCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21 4898523 RABSUPGGTBBTCT-UHFFFAOYSA-N 279.303 1.410 30 40 CDEB aggregator N#Cc1ccc(O)c(NC(=O)c2ccc3nncn3c2)c1 75093057 FJYRRKLTQGKONP-UHFFFAOYSA-N 279.259 1.559 30 40 CDEB CC(=O)C1=C(C)N/C(=N/[N+](=O)[O-])N[C@@H]1c1ccccc1 108044098 MLJUMKCKSDCXLE-GFCCVEGCSA-N 274.280 1.331 30 40 CDEB COC[C@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(Cl)cc1 103502899 UNWNJMCNLVDBHQ-CABZTGNLSA-N 294.738 1.814 30 40 CDEB N#CCS(=O)(=O)c1ccc(Br)s1 20223247 YDUNTTQXKPHEDK-UHFFFAOYSA-N 266.141 1.808 30 40 CDEB N#Cc1ccc(NCC(=O)N[C@H]2CCN(C3CC3)C2)cc1 57554775 CDLUHMATWRJKGY-AWEZNQCLSA-N 284.363 1.323 30 40 CDEB CCC[C@@H]1C[C@@](C)(/C(C)=N/NC(N)=S)OC1=O 13571403 XDJBIMVYDYECDX-HQLDNGAWSA-N 257.359 1.317 30 40 CDEB NC(=S)N/N=C\c1cc(Br)ccc1O 20164028 AMZRNDJCSNFEHY-WCIBSUBMSA-N 274.143 1.322 30 40 CDEB COC(=O)C1=C(C)N/C(=C/c2ccc(O)c(OC)c2)C1=O 18045862 BRTNFGHZFQBMRX-UXBLZVDNSA-N 289.287 1.361 30 40 CDEB biogenic C/C=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1 6691750 ASZHYWWGCYWBLL-WVOIHDPXSA-N 290.348 1.609 30 40 CDEB CNC(=S)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1 6866669 JYHNWBDEULUBDN-MDWZMJQESA-N 266.326 1.721 30 40 CDEB N#Cc1ncn(-c2nc(-c3ccncc3)nc3c2CCC3)n1 66797070 MNUXCKRBBRMCOO-UHFFFAOYSA-N 289.302 1.480 30 40 CDEB C=CCN(CC(=O)O)C(=O)c1cc(Cl)cn1C 92462574 MBWNFUMWWNUEPA-UHFFFAOYSA-N 256.689 1.391 30 40 CDEB Cn1cc(/C=C2/CCO/C(=C\c3cnn(C)c3)C2=O)cn1 96297536 CSYJYWARNSVOND-GFIWHYBVSA-N 284.319 1.568 30 40 CDEB CC[C@H]1CN(Cc2cccc(C#N)c2)CCN1C[C@@H](C)O 72279700 OQOZJHLTTGKBND-PBHICJAKSA-N 287.407 1.835 30 40 CDEB N#CCCCS(=O)(=O)c1ccc(Br)cn1 97097935 AHVHIOXKKGRHNK-UHFFFAOYSA-N 289.154 1.922 30 40 CDEB COC(=O)N1CC[C@H](Nc2nc3c(cc2C#N)CCC3)C1 76063857 UCUDIJXMBGCSKM-LBPRGKRZSA-N 286.335 1.695 30 40 CDEB C[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(C#N)cc1 409376895 DWFGESKGQAQVBL-IATRGZMQSA-N 298.298 1.541 30 40 CDEB O=S(=O)(N/N=C\c1ccc(O)cc1)c1ccccc1 32561927 WJQUOZNUGROSHH-UVTDQMKNSA-N 276.317 1.705 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C#N)COC 218021512 MIIJULDGEAZMMF-MCIONIFRSA-N 279.361 1.743 30 40 CDEB Cc1cc(=O)c(C(O)=Nc2nncs2)cn1C1CC1 328795487 UCSJBFCUFPVMQM-UHFFFAOYSA-N 276.321 1.979 30 40 CDEB N#CCOc1cccc(NC(=O)c2cnccn2)c1 48791732 VSJNLSHWMSGCHH-UHFFFAOYSA-N 254.249 1.631 30 40 CDEB Cc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1C 33414708 LSWHIMVZTNBSNY-KPKJPENVSA-N 260.257 1.478 30 40 CDEB C/N=C1/S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1C 12377699 PEBUDWNQLWKGSG-BFWGRDPESA-N 291.376 1.883 30 40 CDEB COC(=O)[C@H]1CCCCN1C(=O)c1ccc(C#N)cc1 12767138 GVNWIJNGJUQPQE-CYBMUJFWSA-N 272.304 1.726 30 40 CDEB CC(C)Cc1c(C#N)c(N)nc2sc(C(N)=O)c(N)c12 28296530 GOLROFULHGFLII-UHFFFAOYSA-N 289.364 1.630 30 40 CDEB COc1ccc2c(c1)OC[C@H](/C(O)=N/S(C)(=O)=O)C2 50204725 KVNYFBZRBCWCOW-SECBINFHSA-N 285.321 1.162 30 40 CDEB C=CCNC(=O)C(=O)NCc1ccccc1OC(C)C 408708004 NDJJWXYIGSEIMF-UHFFFAOYSA-N 276.336 1.392 30 40 CDEB Cc1nnc(SCC(=O)O)n1/N=C/c1ccccc1O 27525663 OLFVVXVIVOAEQR-AWNIVKPZSA-N 292.320 1.351 30 40 CDEB COC(=O)c1ccc(OCCn2cnc(C#N)n2)cc1 48365692 BHQVHLQHIBBMFI-UHFFFAOYSA-N 272.264 1.015 30 40 CDEB C=CCNC(=O)CSc1nnc(NC2CC2)s1 12986906 BQFCCZLVZSBKDM-UHFFFAOYSA-N 270.383 1.507 30 40 CDEB Cc1cc(C(=O)O[C@H](C)C#N)ccc1N1CCNC1=O 64084234 AXSLXLHLTFPLQR-SNVBAGLBSA-N 273.292 1.594 30 40 CDEB C/N=C(\NC)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1 65434824 RXQARAZCZXOOKW-SNVBAGLBSA-N 282.338 1.586 30 40 CDEB Cn1ccnc1CN1CC[C@H](CNc2ccc(C#N)cn2)C1 65578038 YUGDHHZWPNKHAY-CQSZACIVSA-N 296.378 1.621 30 40 CDEB C=CCn1c(CNC(=O)c2ccco2)n[nH]c1=S 6614134 CYGDWCBDGIELSE-UHFFFAOYSA-N 264.310 1.650 30 40 CDEB CC[C@H]1CN(CC(=O)N(CC)C[C@@H](C)C#N)CCS1 72861556 RMAYFYPUIHDVNX-STQMWFEESA-N 283.441 1.822 30 40 CDEB COC(=O)N1CCC[C@@H]1/C(O)=N/c1nc(C(C)C)nn1C 84631050 FJDCFQJIKQQBPA-SECBINFHSA-N 295.343 1.757 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CNc1cccc(CO)c1 95351417 VMWLGQLJFKQXHV-OAHLLOKOSA-N 275.352 1.645 30 40 CDEB CS(=O)(=O)c1nccn1CCOc1cccc(C#N)c1 78965411 LUHMHAVCWPKRPO-UHFFFAOYSA-N 291.332 1.237 30 40 CDEB C#CCOc1ccc(N(C)C(=O)NCCCO)cc1 95964307 SNDREXGNGOAPBW-UHFFFAOYSA-N 262.309 1.227 30 40 CDEB C=CCCOCCN1C(=O)N2CCC[C@]2(CC)C1=O 95992614 RVBQJLUTSZHLAD-CQSZACIVSA-N 266.341 1.786 30 40 CDEB N#Cc1cc(C#N)c(SCCN2CCCCC2)nc1N 39398406 OVIBWFNVUQAVJE-UHFFFAOYSA-N 287.392 1.985 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccc(OC)cc1 218082041 MKQTUSOURGAPAO-AGIUHOORSA-N 265.334 1.735 30 40 CDEB C[C@H](C#N)CNC(=O)C(=O)NCCCc1ccccc1 79049897 XICYFINDMSMZAC-GFCCVEGCSA-N 273.336 1.011 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO 225652125 RSPOPSUKMHDNRD-RWMBFGLXSA-N 299.779 1.743 30 40 CDEB COc1ccc(-c2ccc(C(=O)NO)o2)cc1[N+](=O)[O-] 226290560 UQQSKTASYNVLDY-UHFFFAOYSA-N 278.220 1.982 30 40 CDEB C=CCNC(=O)NCCOc1ccc(F)cc1F 72270004 ZFFJBVIZNCBELK-UHFFFAOYSA-N 256.252 1.829 30 40 CDEB C=CCN1CCC(NC2CCN(C(=O)OCC)CC2)CC1 89152514 AILGTDWWKXFBLQ-UHFFFAOYSA-N 295.427 1.847 30 40 CDEB CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@]1(C)O[C@@H]1CC=C(C)C 257371267 NESRXFGQJARQNM-DGXTUMSLSA-N 296.363 1.378 30 40 CDEB endogenous,world N#Cc1ccc(N2CCO[C@@H](C(=O)N3CCCC3)C2)cc1 1888855851 RIIURWOADWUXTA-OAHLLOKOSA-N 285.347 1.386 30 40 CDEB C=CCn1c(SCC(=O)O)nnc1-c1cccnc1 4294286 GGGNFMQTVURSSZ-UHFFFAOYSA-N 276.321 1.703 30 40 CDEB C=CCNC(=O)[C@@H](C#N)C(=O)c1cc(F)c(F)c(F)c1 102766113 UGTLHUWANSWINY-QMMMGPOBSA-N 282.221 1.729 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1cn[nH]c1 35238024 NNDNUJPMHKMCIL-VIFPVBQESA-N 256.265 1.687 30 40 CDEB COCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 48367926 YRGRJBIRUUYAST-UHFFFAOYSA-N 274.729 1.136 30 40 CDEB O=S(=O)(C[C@H]1CCCCO1)/N=C(\O)c1cccs1 71892464 ZVCXLALMHJRUNB-SECBINFHSA-N 289.378 1.952 30 40 CDEB O=C(C[n+]1ccccc1)Nc1noc2ccccc12 9667574 RPYGOUZLXXGRSB-UHFFFAOYSA-O 254.269 1.754 30 40 CDEB C[C@@H](C(=O)N(CC#N)CC(F)(F)F)n1cccn1 75105606 XLSJOLMRGFZTCY-QMMMGPOBSA-N 260.219 1.359 30 40 CDEB Cc1nc(C)n(C[C@@H]2CN(c3ccc(C#N)cn3)CCO2)n1 72276525 VGDOXPFGFUHEOH-AWEZNQCLSA-N 298.350 1.067 30 40 CDEB C#CCOc1ccc(F)cc1NCC(=O)N1CCOCC1 76061867 BKGULWSLXUPORZ-UHFFFAOYSA-N 292.310 1.108 30 40 CDEB N#C[C@H](Cc1ccccc1)NC(=O)[C@@H](O)c1ccccc1 95450330 SXPAVUQQWUHHLM-HOTGVXAUSA-N 280.327 1.971 30 40 CDEB CON(C)C(=O)CSc1nc(C)c(C)c(C)c1C#N 73573203 RUJXXLUICNFAOU-UHFFFAOYSA-N 279.365 1.990 30 40 CDEB Cn1cc(C#N)cc1C(=O)NC[C@H]1COc2ccccc2O1 79047446 XVTOZLQABHQCRD-LBPRGKRZSA-N 297.314 1.467 30 40 CDEB C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cccs1 72238186 VWVAGEALOGMYRR-GWCFXTLKSA-N 278.377 1.960 30 40 CDEB C[C@H]1CCCN(c2c(N)cc(C#N)n2Cc2nccn2C)C1 225865955 WALUXSDKIUCCTD-LBPRGKRZSA-N 298.394 1.960 30 40 CDEB N#Cc1ccc(N2CC(O)(c3ccc(F)cc3)C2)cn1 192785351 RJIGRJPOLGMFLZ-UHFFFAOYSA-N 269.279 1.800 30 40 CDEB Cc1ccc(/C=C/S(=O)(=O)NCC#CCN(C)C)cc1 75164390 QQUZVCXEXYTJDT-JLHYYAGUSA-N 292.404 1.450 30 40 CDEB C=CCN1CCC2(CCN(C(=O)c3ccoc3)CC2)C1=O 96046824 LYIGNTOFNBCIPV-UHFFFAOYSA-N 288.347 1.920 30 40 CDEB C#CCn1ccc(CN(CC)c2ccc(C#N)cn2)n1 278575208 CDYZGBAPRLUFJG-UHFFFAOYSA-N 265.320 1.809 30 40 CDEB C=CCNC(=O)CSc1nc(O)c([C@@H](C)CC)c(=O)[nH]1 13453844 QSBGTECOVKMGPE-QMMMGPOBSA-N 297.380 1.383 30 40 CDEB N#C[C@@H](CO)Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 4284748 FABPLLLJQVVAQX-LBPRGKRZSA-N 291.307 1.106 30 40 CDEB CN1CCC(=NNC(=S)NCc2ccccc2)CC1 56696598 KWRXQMSUBSDHJL-UHFFFAOYSA-N 276.409 1.732 30 40 CDEB Cc1ccc(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c(C)c1 12934457 ZTEGOKNSKXGBEM-SOFGYWHQSA-N 298.342 1.597 30 40 CDEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cccs2)C(=O)O1 3581834 KUCOBSFXMJXHTN-ITKZLYELSA-N 262.286 1.976 30 40 CDEB N#Cc1cccc(NC(=O)N(CCO)Cc2cccnc2)c1 69737026 HFENBVRPDDHJTA-UHFFFAOYSA-N 296.330 1.980 30 40 CDEB C=CCN/C(S)=N/N=C\c1ccc([N+](=O)[O-])cc1 5009684 JWCMQIQXCQRLAB-JYRVWZFOSA-N 264.310 1.990 30 40 CDEB C[C@H](C#N)CN(C)C(=O)[C@H](C)NC(=O)CC1CCCC1 65516740 OLTSCMVCTNXBGI-NEPJUHHUSA-N 279.384 1.689 30 40 CDEB C[C@H](O)CN1CCN(Cc2cc(C#N)ccc2F)CC1 69949764 PECAJBXGZJQCHC-LBPRGKRZSA-N 277.343 1.196 30 40 CDEB CC/N=C(/NCCOC)N[C@@H]1C[C@H]1c1cccc(F)c1 84668067 WKGKDOVJHPFBKM-UONOGXRCSA-N 279.359 1.883 30 40 CDEB NC(=O)c1cnc(NC(=O)C#Cc2ccccc2)s1 95430387 ZRTJJTVEGALMHT-UHFFFAOYSA-N 271.301 1.232 30 40 CDEB C#CC[C@@H](NC(=O)Nc1cccc2ccccc12)C(N)=O 95467229 BOZQFYZWSPSSDJ-CQSZACIVSA-N 281.315 1.839 30 40 CDEB CC(C)C[C@@H](C)OCCC(=O)N1CCOC[C@@H]1C#N 88390861 HQRLZRQHEONIOK-OLZOCXBDSA-N 268.357 1.579 30 40 CDEB CSc1ncnc(NCc2cn(C)nc2C)c1C#N 72239492 GYAPRZLKQYLCQN-UHFFFAOYSA-N 274.353 1.724 30 40 CDEB CCOC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1 218411609 VXUOCSCKCWWYRI-MELADBBJSA-N 297.351 1.883 30 40 CDEB CCS(=O)(=O)C1(C#N)CCN(Cc2ccccc2)CC1 217927675 BPWUKCVRFSUJFX-UHFFFAOYSA-N 292.404 1.979 30 40 CDEB CCOC(=O)N1CCN(Cc2cccc(C#N)c2)CC1 13007901 IYKPTIVAJCQPNN-UHFFFAOYSA-N 273.336 1.832 30 40 CDEB C#CCN(C)Cc1nc(C2(O)CCN(C)CC2)cs1 225469581 QNJYRIYVWXQTNP-UHFFFAOYSA-N 279.409 1.121 30 40 CDEB biogenic,in-vitro CN(C)CC#CCNC(=O)CSC1CCCC1 85470509 SFBDPWOOVDARON-UHFFFAOYSA-N 254.399 1.343 30 40 CDEB N#Cc1ccnc(N2CCN(C(=O)c3cccnc3)CC2)c1 30936601 RAIBBMBMBSDWTD-UHFFFAOYSA-N 293.330 1.311 30 40 CDEB C=C1[C@H]2CN(CCO)C[C@H]3[C@H]2[C@H](C(C)(C)O)CC[C@@]13C 2332243378 NYIRSTBBGWHHAY-GAGVYUBLSA-N 279.424 1.900 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1ccc(OC)c([N+](=O)[O-])c1 100010676 YOQQLCNIBCEUCF-POHAHGRESA-N 281.220 1.401 30 40 CDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1cccnc1)CCO2 107720751 UKZRNESLTSVCLZ-RBSFLKMASA-N 288.347 1.656 30 40 CDEB Cc1nnc(C)n1/N=C/c1ccc2c(c1)OCCO2 4162410 NXDHBYQPRJGAPS-RIYZIHGNSA-N 258.281 1.548 30 40 CDEB CN(C)c1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1 6351340 FOFUZVUFRSOHMQ-ZMTLZGASSA-N 266.366 1.359 30 40 CDEB Cc1cnn(CCNCCOc2cccc(C#N)c2)c1 71872126 ZVXDCUGNHAONDZ-UHFFFAOYSA-N 270.336 1.732 30 40 CDEB N#Cc1ccc(Cn2cncn2)c(Br)c1 97046846 BASUSPXHLYLCAP-UHFFFAOYSA-N 263.098 1.961 30 40 CDEB CC#CCN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 97144481 YPNYSRIREFBTPB-INIZCTEOSA-N 270.332 1.953 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)C=O 218419646 GVRNVDHOBMXLIR-WOPDTQHZSA-N 283.736 1.559 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccc(C)cc1 218587083 VTMKVEAUVVJMLN-FRRDWIJNSA-N 252.335 1.711 30 40 CDEB COC(=O)N1C=C[C@H]2C(C)=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 45069411 NNRLQSHJFYVKPQ-NWDGAFQWSA-N 293.286 1.594 30 40 CDEB Cc1cc(-n2cc(C#N)c(O)nc2=O)ccc1N1CCCC1 48252181 MMYGJVCTMFWUKX-UHFFFAOYSA-N 296.330 1.718 30 40 CDEB C[C@@]1(COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CO1 95917523 NXRMOVSGORLBCA-JTQLQIEISA-N 273.266 1.089 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1cccc(Cl)c1 242538926 JIEDYNHMGZVSPH-GMTAPVOTSA-N 255.726 1.990 30 40 CDEB C=CCN1CC2(CCN(c3ccccn3)CC2)OCC1=O 248162584 MMCYETZCMNTSOW-UHFFFAOYSA-N 287.363 1.465 30 40 CDEB C#CCNC(=O)c1c(-c2cccs2)noc1[C@H](C)O 253405568 SQIPPKLRSUJMIN-QMMMGPOBSA-N 276.317 1.819 30 40 CDEB biogenic,in-vitro N#Cc1ccc(F)c(CN2CCC[C@H]2Cn2cncn2)c1 69597703 RMJAEIRSYQEPJA-AWEZNQCLSA-N 285.326 1.953 30 40 CDEB C[C@@H](CNc1cccnc1C#N)N1CCN(C)CC1 575632650 JTYREKBNVRUHJY-LBPRGKRZSA-N 259.357 1.001 30 40 CDEB C=CC/N=C(/NCCCC)NCCNC(=O)c1ccco1 95350544 UNSRDBSBPUQGKK-UHFFFAOYSA-N 292.383 1.531 30 40 CDEB Cn1cc(C#N)cc1-c1nc(C[C@@H]2CCCO2)no1 95409190 VSMFPOKRBAWAAA-JTQLQIEISA-N 258.281 1.668 30 40 CDEB CCOc1c(OC)cc(/C=N/n2cnnc2)cc1[N+](=O)[O-] 5718417 SQWKAZPTJQKIBN-GIDUJCDVSA-N 291.267 1.476 30 40 CDEB CCN(CC)c1ccc(/C=N/N2CC(=O)NC2=S)cc1 2775718 WOYZPOIYJJEIQK-OQLLNIDSSA-N 290.392 1.583 30 40 CDEB CCNC(=O)CNC(=O)Nc1ccc(C#N)c(Cl)c1 40526449 VFVAOWXQLUUWNM-UHFFFAOYSA-N 280.715 1.469 30 40 CDEB COc1ccc(Cl)cc1C(=O)N(CC#N)CC#N 373068 KBDSXNUVJVNZBA-UHFFFAOYSA-N 263.684 1.838 30 40 CDEB COCCCNC(=O)[C@@H](C#N)C(=O)c1ccsc1 103502834 GZVSXMGLVADBBD-JTQLQIEISA-N 266.322 1.223 30 40 CDEB C=CCNC(=O)c1ccc(N[C@@H]2CCC[C@]2(C)CO)nc1 84673418 HHPBKQAFFNKVCT-CZUORRHYSA-N 289.379 1.960 30 40 CDEB CC(=O)N1CCC[C@H](C(=O)NCc2cccc(C#N)c2)C1 45215231 HISMAHNVJXBUPU-HNNXBMFYSA-N 285.347 1.433 30 40 CDEB O=C1C2=C(O)CCC(O)=C2C(=O)c2c(O)ccc(O)c21 100044687 YEQJLOBHABHMCV-UHFFFAOYSA-N 274.228 1.895 30 40 CDEB N#Cc1cccc(C(=O)NCCCCN2CCOCC2)c1 48284611 AUOPYGOHSUUBSQ-UHFFFAOYSA-N 287.363 1.400 30 40 CDEB N#Cc1ccc(NCc2ccc(S(N)(=O)=O)s2)nc1 48235681 FRQIUIYVWXVUQU-UHFFFAOYSA-N 294.361 1.274 30 40 CDEB CCCC/N=C(/N)NCCc1ccc2c(c1)OCCO2 65502960 KYESVYSHIGDBQQ-UHFFFAOYSA-N 277.368 1.705 30 40 CDEB COCCN1CCN(c2nnc(C)c(C)c2C#N)C[C@H]1C 69738892 ORPUOAIUGHEQAJ-LLVKDONJSA-N 289.383 1.122 30 40 CDEB C#CCNC(=O)CC(=O)N[C@H]1c2cc(C)ccc2C[C@@H]1C 97079962 QLEALFOYOGOWQO-YVEFUNNKSA-N 284.359 1.484 30 40 CDEB N#CC1(NC(=O)[C@H]2CC(=O)N(C3CCCCCC3)C2)CC1 89818876 AMGZAQJYFHNWCQ-LBPRGKRZSA-N 289.379 1.730 30 40 CDEB CC1(C)[C@@H](C(=O)O)[C@@H]1/C(O)=N/c1nc(C(F)(F)F)n[nH]1 72400632 JFDGTENKQSSIEO-QWWZWVQMSA-N 292.217 1.768 30 40 CDEB C#Cc1cccc(NC(=O)N2CCN(C(C)=O)CC2)c1 40526901 XPHLXBKZOGFSPF-UHFFFAOYSA-N 271.320 1.364 30 40 CDEB C=CCO[C@@H]1CN(C(=O)c2ccccn2)[C@@H]2CCCO[C@H]12 96042365 HNZJBNUMEMOCSQ-KFWWJZLASA-N 288.347 1.656 30 40 CDEB CCC/C(Cl)=N\OC(=O)NN1CCN(C)CC1 97962893 DEJFJMBJSHIMFJ-UKTHLTGXSA-N 262.741 1.227 30 40 CDEB CC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C 307104696 CNYFNJDUWAEXTO-UHFFFAOYSA-N 261.130 1.892 30 40 CDEB C[N+]1(CC/N=C(\N)C2CCCCC2)CCOCC1 6068255 ZINCEZPTORLJIT-UHFFFAOYSA-N 254.398 1.401 30 40 CDEB C#CCN1CCN(C(=O)Nc2ccc(F)cc2)CC1 15583565 NCQMASCLIFBRBV-UHFFFAOYSA-N 261.300 1.608 30 40 CDEB O=C1NC2=C(C(=O)CCC2)[C@H](c2cccc([N+](=O)[O-])c2)N1 214846 INEKOAVRLXRVRM-ZDUSSCGKSA-N 287.275 1.956 30 40 CDEB COc1cc(-c2nc(CC#N)n[nH]2)cc(OC)c1OC 53994823 JCDKPKGRVMMALF-UHFFFAOYSA-N 274.280 1.564 30 40 CDEB NC(=S)N/N=C/c1cccn1-c1nccs1 2510544 AYAQWGJSZPWJAV-WUXMJOGZSA-N 251.340 1.101 30 40 CDEB CC(=O)c1ccc(CNc2nccnc2C#N)nc1C 89536878 UHSFFYQZSDATKM-UHFFFAOYSA-N 267.292 1.866 30 40 CDEB CS(=O)(=O)c1cccc(Oc2nccnc2C#N)c1 54380181 NFJXADNFGQWYCK-UHFFFAOYSA-N 275.289 1.544 30 40 CDEB C=CCNC(=O)C(=O)N[C@@H](C)c1ccc(F)cc1 22540438 BEHHQNYNUNXBEB-VIFPVBQESA-N 250.273 1.305 30 40 CDEB N#Cc1ccc(NC[C@H]2CN(C3CC3)CCO2)cc1 106369655 HUQZOOQGMRGHLX-HNNXBMFYSA-N 257.337 1.833 30 40 CDEB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC#N)C1=O 3572794 SMGHVAGCQARWOB-LBPRGKRZSA-N 263.684 1.631 30 40 CDEB Cc1cc(C(=O)Nc2c(C#N)cnn2C)ccc1[N+](=O)[O-] 13011772 KLNKWEMDBQPPAW-UHFFFAOYSA-N 285.263 1.761 30 40 CDEB C=CCOC(=O)c1ccc(N2CCNC2=O)c(C)c1 49005738 AODQDTMLFAQJMM-UHFFFAOYSA-N 260.293 1.867 30 40 CDEB CCO[C@@H](CC)/C(O)=N/S(=O)(=O)c1c(C)noc1C 49004045 WNVXVJWXCDNGJY-VIFPVBQESA-N 290.341 1.752 30 40 CDEB CN(C(=O)c1ccc2c(c1)OCCO2)C1(C#N)CCC1 66336816 UJHPLHZDVCZWSP-UHFFFAOYSA-N 272.304 1.976 30 40 CDEB COCCN(C(=O)[C@@H]1CCCO1)c1ccc(C#N)cc1 96423992 XUHBRVDXSQXYKI-AWEZNQCLSA-N 274.320 1.717 30 40 CDEB CCN1CCN([C@@H](C)C(=O)Nc2cccc(C#N)c2)CC1 19846927 ZUUZKDSIMUGZDO-ZDUSSCGKSA-N 286.379 1.523 30 40 CDEB N/C(=N/CCSCc1cccs1)N1CCOCC1 72272410 YXFVUQZQSQAMOJ-UHFFFAOYSA-N 285.438 1.628 30 40 CDEB COc1c(C)cnc(Cn2cnc(C#N)c2C#N)c1C 97046124 YRFZTKOBKZCAQL-UHFFFAOYSA-N 267.292 1.695 30 40 CDEB CN(C)C(=O)c1cccc(CCNc2nccnc2C#N)c1 78340590 QHISZGJRMHMUMJ-UHFFFAOYSA-N 295.346 1.705 30 40 CDEB Cc1cc(=O)[nH]c(N/N=C\c2cccc([N+](=O)[O-])c2)n1 31667453 DNVNCOMWYRMDOB-QPEQYQDCSA-N 273.252 1.433 30 40 CDEB C=CCNC(=O)[C@H]1CCC(=O)N1Cc1cccs1 72239781 RJDINHQJWXYQIA-LLVKDONJSA-N 264.350 1.541 30 40 CDEB N=C1C=C(C2=CS/C(=C3\C=CNN3)N2)C=CC1=O 211601571 QWXHOUNGDIZNIP-GAECQFIQSA-N 258.306 1.040 30 40 CDEB C[C@@H](Oc1cccc(Cl)c1)C(=O)N(CC#N)CC#N 58195375 RUFWTHWXBULAQA-SNVBAGLBSA-N 277.711 1.983 30 40 CDEB C/N=C(/NC)NCC[C@@H](C)N(C)Cc1ccccc1 81795443 OZRKLIOMPXLRMX-CYBMUJFWSA-N 262.401 1.692 30 40 CDEB C=CCNC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 19947117 WOIMZLPDWOXLLS-UHFFFAOYSA-N 296.392 1.372 30 40 CDEB CC[C@](C)(C(=O)OC)C1=CC(=O)[C@H](C)[C@@H](C(=O)O)C1 2332242496 ZEQCLROSFSSCLM-YACGNSKGSA-N 268.309 1.812 30 40 CDEB COC[C@](C)(CCO)NCc1cc(C#N)ccc1F 79920762 XSROILLWVIWDSC-AWEZNQCLSA-N 266.316 1.574 30 40 CDEB C/C(CC(=O)Nc1cccc(C)c1C)=N\NC(N)=S 6491191 OXIDOPDFTGMABS-CXUHLZMHSA-N 278.381 1.841 30 40 CDEB CCOC(=O)C(=O)[C@H](C#N)c1ccc(OCC)cc1 2289031 VLDZPLGVIJXNDK-GFCCVEGCSA-N 261.277 1.825 30 40 CDEB N#Cc1cccc(CN2CCC[C@@H]2C(=O)N2CCOCC2)c1 71841841 WHHAFKXRIOINRH-MRXNPFEDSA-N 299.374 1.381 30 40 CDEB COCCN1CCC(CNC(=O)C2(C#N)CCCC2)CC1 89414157 VFYSUQIGUMNIJX-UHFFFAOYSA-N 293.411 1.545 30 40 CDEB N#CC1(NC(=O)[C@H]2C[C@@H]2c2ccc3c(c2)OCCO3)CC1 76041490 IOMQRSCECAMLDZ-NEPJUHHUSA-N 284.315 1.734 30 40 CDEB N#Cc1cc(N2CCN(c3ccncn3)CC2)ccn1 1150784987 ZLJLBXSQVIXYQU-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB CCOC(=O)Cc1ncccc1B1OC(C)(C)C(C)(C)O1 1857777135 RWSWHXCAQHPEFP-UHFFFAOYSA-N 291.156 1.486 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCCC[C@@H]1C 105701230 SFGYQCYORKAHGW-GXTWGEPZSA-N 251.374 1.915 30 40 CDEB CCN(Cc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 58339219 YRVBYZIFBFGLCC-AWEZNQCLSA-N 278.377 1.567 30 40 CDEB COC(=O)[C@@H](NCC#N)c1ccc(Br)cc1 69898684 AZACNZITNAAVPC-JTQLQIEISA-N 283.125 1.776 30 40 CDEB CC/C(C)=N\NC(=S)N/N=C1\C(=O)Nc2ccccc21 5414676 STHASSFGTDYNKF-NVNXTCNLSA-N 289.364 1.593 30 40 CDEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nnnn21 150997 JFIUONDVZXFMBO-CQSZACIVSA-N 297.318 1.704 30 40 CDEB C#CCNC(=O)[C@@H](C)N1CC=C(c2ccc(OC)cc2)CC1 40540708 RVBBXYRBKBDHKU-CQSZACIVSA-N 298.386 1.922 30 40 CDEB C=CCn1c(C)nnc1S[C@@H]1C[C@H](C)OC1=O 40462920 XNABQZJDMMIWFH-IONNQARKSA-N 253.327 1.569 30 40 CDEB Cc1nnc(N2CCC[C@H](Cn3cncn3)C2)c(C#N)c1C 69740500 PNVQGSKJKYRYNK-ZDUSSCGKSA-N 297.366 1.473 30 40 CDEB NC(=O)c1ccc(/N=C/c2ccc(O)c(O)c2)cc1 561348 JGXMULBJRUXBGX-LZYBPNLTSA-N 256.261 1.947 30 40 CDEB C#C[C@@](C)(CC)NC(=O)Cn1nnc(-c2cccc(C)c2)n1 1428985 TYJAZCCLPHHQQR-INIZCTEOSA-N 297.362 1.567 30 40 CDEB CC[C@H]1CN(c2ccc(C#N)cn2)CCN1C[C@H](C)O 106840023 FCBIDSUTQZEPRF-JSGCOSHPSA-N 274.368 1.235 30 40 CDEB COc1ccc(/C=N/N2C(=O)CSC2=S)cc1OC 1714150 CETTXCQEFZIYSV-AWNIVKPZSA-N 296.373 1.898 30 40 CDEB CC/N=C(/NCC)NC[C@@H](c1cccs1)N(C)C 58166006 DAIATYQGLZSONG-NSHDSACASA-N 268.430 1.926 30 40 CDEB Cc1nc(CN/C(N)=N/Cc2ccco2)cs1 58157812 LQXYQBKRPZEJQQ-UHFFFAOYSA-N 250.327 1.649 30 40 CDEB C=C(C)CCOC(=O)[C@H](CC(=O)O)NCc1ccco1 2240335 ROCAOBKFCLPBFT-LBPRGKRZSA-N 281.308 1.722 30 40 CDEB COc1ccccc1OCC#CCNC(=O)NC(C)C 90610419 PABHIJGXBFOMDL-UHFFFAOYSA-N 276.336 1.785 30 40 CDEB CN(C)/C=N/c1nc2nccc(-c3ccco3)n2n1 4041457 WLGSUARBTGGNRB-RIYZIHGNSA-N 256.269 1.606 30 40 CDEB C[C@@H](C/N=C(\N)N1CCCCCC1)CN1CCOCC1 97015425 LTLFQKYDAMEPRW-AWEZNQCLSA-N 282.432 1.145 30 40 CDEB NC(=O)[C@H]1CCCC[C@H]1NCC#Cc1ccc(F)cc1 97103557 ZBRPZNPNWVGHIT-LSDHHAIUSA-N 274.339 1.811 30 40 CDEB C#CCCN1CCN(C(=O)N(CC)C(C)C)CC1 97141729 ZNQNURVSJSALIK-UHFFFAOYSA-N 251.374 1.478 30 40 CDEB CCN(CC)S(=O)(=O)/N=C(\O)c1cscc1C 79150613 RNWIBAHPKZQHNP-UHFFFAOYSA-N 276.383 1.948 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)CO 225650957 UJLSAFIAEVIAHP-QJPTWQEYSA-N 285.752 1.353 30 40 CDEB CC[C@H](C)n1c(C#N)cc(N)c1N1CCN(C)CC1 225869050 POJKNBVFERUVPJ-NSHDSACASA-N 261.373 1.665 30 40 CDEB N#Cc1ncn(C[C@H](O)c2ccc(C(F)(F)F)cc2)n1 95438895 SHQVMESMXMIEDS-JTQLQIEISA-N 282.225 1.902 30 40 CDEB C[C@@H](C#N)CNS(=O)(=O)c1cccc(Cl)c1F 96444889 MQZBIIFAEAOWLO-ZETCQYMHSA-N 276.720 1.917 30 40 CDEB CCOc1ccccc1-n1nc(C#N)c(N2CCOCC2)n1 256045710 APKLFQCRFYIOCI-UHFFFAOYSA-N 299.334 1.374 30 40 CDEB N#Cc1ccnc(NCCCOC2CCOCC2)c1 283772675 OYTYEKCODVVRLN-UHFFFAOYSA-N 261.325 1.951 30 40 CDEB CN(C(=O)c1cccc(-n2cnnn2)c1)C1(C#N)CCC1 58355380 WABGHRABSJWRTB-UHFFFAOYSA-N 282.307 1.181 30 40 CDEB NC(=S)N/N=C/c1nc2cc(Cl)ccc2[nH]1 16923532 LIRDWOLOCLYALM-UUILKARUSA-N 253.718 1.383 30 40 CDEB CNC(=O)C1CCN(c2cccc(F)c2C#N)CC1 36394075 SEPTTYALRKLLPN-UHFFFAOYSA-N 261.300 1.660 30 40 CDEB CC(C)[C@H]1O[C@H]2OC(=N)[C@](C#N)(C2(C)C)C1(C#N)C#N 4743924 UKCCEWQZKLCGFC-OLUVUFQESA-N 272.308 1.945 30 40 CDEB N#Cc1c(NN)nc(NN)c(C#N)c1-c1ccccc1 1626216 WUPHKPRCBZEPRU-UHFFFAOYSA-N 265.280 1.063 30 40 CDEB COC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1 1558424 VUXGOEHUBPSSOX-UHFFFAOYSA-N 256.281 1.644 30 40 CDEB N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cccc(O)c1 6423798 GKVPCSYOCLRGGN-UHFFFAOYSA-N 252.233 1.073 30 40 CDEB C=CCNC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1 58182375 QJAOVFVIHIZCTJ-UHFFFAOYSA-N 275.287 1.090 30 40 CDEB NC(=S)N/N=C1\[C@H]2CCC[C@H]1[C@@]1(O)CCCC[C@@H]1C2 100644069 XCCBIVGXAPNROM-HAMIGJBYSA-N 281.425 1.917 30 40 CDEB C#CC[C@H](C)OC(=O)[C@@H]1[C@@H](C)C[C@]2(C)C[C@@H]1C(=O)O2 100744224 OBVSWDKFQWVQOD-QHUBEEEXSA-N 264.321 1.919 30 40 CDEB N#Cc1cc(NCC(=O)N2CCNC2=O)ccc1Cl 9387577 DKSIRFZPRPEZHV-UHFFFAOYSA-N 278.699 1.175 30 40 CDEB Cc1ccccc1Sc1c(C#N)c(=O)n(C)c(=O)n1C 48837407 UDDSQSAPJIADOQ-UHFFFAOYSA-N 287.344 1.415 30 40 CDEB CNC(=S)N(C)/N=C(/CC(C)=O)c1ccccc1 408723386 UUYPXHSMFDGULP-QINSGFPZSA-N 263.366 1.806 30 40 CDEB C#CCOC(=O)C[C@H](C)NC(=O)C1CCCCC1 67622341 HNQNTBGPSQXHHM-NSHDSACASA-N 251.326 1.638 30 40 CDEB CC[C@@H]1CN(Cc2ccccc2C#N)CCN1C[C@@H](C)O 72279689 KDQLUAJWIFNHOB-RHSMWYFYSA-N 287.407 1.835 30 40 CDEB N/C(=N/[C@H]1C[C@H]1c1ccc(Cl)c(F)c1)N1CCOCC1 97022735 DMKRVSZUGCQOOR-GWCFXTLKSA-N 297.761 1.982 30 40 CDEB C[C@H](CC#N)n1cc(I)cn1 70677617 SLRFMVSJIPJIQC-ZCFIWIBFSA-N 261.066 1.962 30 40 CDEB COc1ccccc1[C@H](C#N)NC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] 68357955 IHXKTOQXGNFZOK-VWYCJHECSA-N 275.264 1.041 30 40 CDEB C=C(C)CNC(=O)[C@H]1CC(c2cccc(OC)c2)=NO1 194619102 WSDLHQDLOMZJCM-CQSZACIVSA-N 274.320 1.881 30 40 CDEB C[C@H]1CN(c2ncnc3c2cnn3CCC#N)C[C@@H](C)O1 97200195 FSYPFWLWQVBCDN-PHIMTYICSA-N 286.339 1.354 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)Cn1ccc(C)c(C#N)c1=O 97094718 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O=C1CCCC2=C1[C@H](c1ccc(F)cc1)n1nnnc1N2 12348990 SLAJSIJEINBUSN-ZDUSSCGKSA-N 285.282 1.834 30 40 CDEB O=C1CCCC2=C1[C@@H](c1ccccc1)n1nnnc1N2 12349127 IJCWIQZKOBFACS-CYBMUJFWSA-N 267.292 1.695 30 40 CDEB COc1ccc(-c2nc(C/C(N)=N/O)c(C)o2)cc1 57478102 OPSNMVFLYVYJCJ-UHFFFAOYSA-N 261.281 1.948 30 40 CDEB C#CCOC(=O)c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1 58265290 BOXIVYXLLRJJRE-UHFFFAOYSA-N 285.259 1.785 30 40 CDEB Cc1nnc(NC[C@H](C)N2CCOCC2)c(C#N)c1C 44913924 OSGAEFSYBMIIIC-JTQLQIEISA-N 275.356 1.098 30 40 CDEB N#Cc1cccc(OCC(=O)NCC(F)(F)F)c1 3434295 QGJILYVYNUHWHO-UHFFFAOYSA-N 258.199 1.616 30 40 CDEB C[C@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)C[C@H](C)N1 70076925 NIMQMFOIYSHBCQ-RYUDHWBXSA-N 293.392 1.070 30 40 CDEB CN(CCC#N)C(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1 65554190 PBAAEABOABKKBO-HNNXBMFYSA-N 299.374 1.592 30 40 CDEB C=CCNC(=O)CCn1c(=O)oc2ccc(Cl)cc21 6760397 UCYYGTUSQSDQHO-UHFFFAOYSA-N 280.711 1.940 30 40 CDEB COc1ccc2c(c1)OC[C@H](C(=O)N(C)CCC#N)C2 69664681 CJWPDGCQDSAAOF-GFCCVEGCSA-N 274.320 1.618 30 40 CDEB C[C@@H]1CN(CC(=O)Nc2sccc2C#N)C[C@@H](C)O1 19911558 JWJHVRLALUGUFI-NXEZZACHSA-N 279.365 1.667 30 40 CDEB C#CCN1CCCc2c(NS(C)(=O)=O)cccc21 77169160 JSQLSPVNDZVVOI-UHFFFAOYSA-N 264.350 1.444 30 40 CDEB N#Cc1ccc(OCCn2nc3ccccn3c2=O)cc1 32777012 LOLJCJJJSROLFT-UHFFFAOYSA-N 280.287 1.447 30 40 CDEB CCN/C(S)=N\N=C\c1ccc(OC)c([N+](=O)[O-])c1 33701760 PIUMDLQAYQVQJQ-NTUHNPAUSA-N 282.325 1.833 30 40 CDEB CCN(OS(=O)(=O)c1ccc(F)c(F)c1)C(C)=O 98072793 YQGUBDMNCMGYBO-UHFFFAOYSA-N 279.264 1.454 30 40 CDEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)[C@@H]1CCCO1 253372851 GYTRXQOGFDTBMO-XGUBFFRZSA-N 295.379 1.374 30 40 CDEB N#Cc1ccc(Nc2nccc([C@@H]3CCCN3)n2)cn1 585289312 HWCWACGWGCAESZ-LBPRGKRZSA-N 266.308 1.911 30 40 CDEB CN1CCCN(c2nc3c(cc2C#N)CCC3)CC1 42245888 RMVRHMVCBDHZJG-UHFFFAOYSA-N 256.353 1.584 30 40 CDEB CCc1cccc(S(=O)(=O)Nc2c(C#N)cnn2C)c1 195573230 CZIOOOMHRYWTQF-UHFFFAOYSA-N 290.348 1.655 30 40 CDEB C/C(CC(=O)Nc1cccc([N+](=O)[O-])c1)=N/NC(N)=S 5809951 NDXYKGSNOJSODA-AUWJEWJLSA-N 295.324 1.133 30 40 CDEB C=CCN1C(=O)/C(=C/c2ccc(F)cc2)C(=O)NC1=S 1225706 WSKIDEDMGGFAKF-DHZHZOJOSA-N 290.319 1.638 30 40 CDEB O=C1CS/C(=N/N=c2/[nH]c3ccccc3s2)N1 5605068 FUDCAWXQRVDNMT-UHFFFAOYSA-N 264.335 1.264 30 40 CDEB C=CCN(c1ccc(C(=O)NCC)cc1)S(C)(=O)=O 582810 WJRXOFBHICMKCU-UHFFFAOYSA-N 282.365 1.388 30 40 CDEB C=CCOC(=O)[C@H]1[C@H]2NC(=O)N[C@@]1(C)Oc1ccccc12 106549235 PLKQLEKOTIKHIN-XUJVJEKNSA-N 288.303 1.495 30 40 CDEB N#Cc1ccc(NC(=O)COC(=O)C2CCC2)cc1 3317127 UOOFUHCMOIJCOA-UHFFFAOYSA-N 258.277 1.840 30 40 CDEB C=CCCC(=O)Nc1snnc1C(=O)OCC 60364952 LDKGFNIRVOSJBO-UHFFFAOYSA-N 255.299 1.620 30 40 CDEB O=C(/C=C1/NC(=O)c2ccccc2N1)c1ccncc1 104284676 NJQWAMAREITXOS-NTEUORMPSA-N 265.272 1.961 30 40 CDEB CO/N=C/Nc1nc2nccc(-c3ccc(C)o3)n2n1 3133734 VJWFUQPLGOMLTG-UHFFFAOYSA-N 272.268 1.694 30 40 CDEB N#Cc1cccc(NC(=O)COc2ccccc2C(N)=O)c1 3429444 NZDYSULGNSHTPM-UHFFFAOYSA-N 295.298 1.675 30 40 CDEB CNC(=O)[C@H](C#N)Cc1c[nH]c2c(OC)cccc12 49545619 CKDDTKDBIRSPQJ-VIFPVBQESA-N 257.293 1.605 30 40 CDEB CC1(C)OB(c2cc(Cl)cc(C(N)=O)c2)OC1(C)C 306509771 CDLLSDLLGCEOQV-UHFFFAOYSA-N 281.548 1.738 30 40 CDEB C#CC[C@@H](Nc1nc(-c2ccccc2)ns1)C(N)=O 97163641 NVZYBBJUZUYMFU-SNVBAGLBSA-N 272.333 1.494 30 40 CDEB C#CCOC1CCN([C@H](C)C(=O)N(C)C(C)C)CC1 95406248 HAZXKLSHUJRKEY-CYBMUJFWSA-N 266.385 1.356 30 40 CDEB C=C(C)COC(=O)Cn1nc(-c2cccs2)oc1=O 95946885 DNUGXOQFSHGXRG-UHFFFAOYSA-N 280.305 1.684 30 40 CDEB COCc1ccccc1N/C(N)=N/C[C@H](C)OC 189390650 YCVUDYQGDHBRNK-JTQLQIEISA-N 251.330 1.595 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CC 225740681 AWVUSZXFRLLTKR-UHFFFAOYSA-N 294.376 1.450 30 40 CDEB O=C1Nc2c(F)cccc2/C1=N/Nc1ccccn1 223760716 QDPACKGMKKPLTB-UHFFFAOYSA-N 256.240 1.989 30 40 CDEB CC[C@@H](C#N)NC(=O)C1=NO[C@@H](c2ccccc2)C1 69570695 ZWPKGHROAWGUHY-WCQYABFASA-N 257.293 1.922 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C#N)C(=O)O 242548896 MAGZZDGIZDVTJF-LOWVWBTDSA-N 279.317 1.182 30 40 CDEB CN(C)C(=NCc1ccnc(O[C@H]2CCOC2)c1)N(C)C 252491005 LIBSNYKYIJURQS-ZDUSSCGKSA-N 292.383 1.229 30 40 CDEB CC/C(=N\Nc1nc(=O)[nH]nc1C)c1ccccc1 12635634 RPLCYGCUDBZYAQ-LFIBNONCSA-N 257.297 1.700 30 40 CDEB C=CCc1cc(/C=N/NC(N)=S)cc(OC)c1O 8108988 HRLDPZZGHKYZMS-VGOFMYFVSA-N 265.338 1.296 30 40 CDEB COc1cccc(C#CCO/N=C2\CN3CC[C@@H]2C3)c1 26165966 FXBXWJPMXQHOGD-UVTIVQHFSA-N 270.332 1.755 30 40 CDEB N#Cc1ncn(Cc2coc(-c3cccc(F)c3)n2)n1 26113459 VSWVEOFFTVJKLC-UHFFFAOYSA-N 269.239 1.992 30 40 CDEB CC(C)Cc1noc(CSc2ncc(C#N)c(N)n2)n1 22762342 SUVCNJQEEDDHPC-UHFFFAOYSA-N 290.352 1.804 30 40 CDEB C=CCNC(=O)c1ccc(CS(C)(=O)=O)cc1 8316698 BJQOWDBHTKGPCH-UHFFFAOYSA-N 253.323 1.147 30 40 CDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1cnccn1)CCO2 107720767 VYVTYQCUEPUYGO-MCIONIFRSA-N 289.335 1.051 30 40 CDEB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccccc1C#N 61721769 HRJIVQUOAHVIQB-GHMZBOCLSA-N 258.277 1.854 30 40 CDEB N#Cc1csc(CCN2C(=O)c3ccccc3C2=O)n1 1415099 CVCSQGRFQOCALT-UHFFFAOYSA-N 283.312 1.853 30 40 CDEB C#CCNC(=O)CCNC(=O)c1ccccc1OC(C)C 69657204 UKICGVNWQIWHGM-UHFFFAOYSA-N 288.347 1.343 30 40 CDEB CC(=O)N1CCC(=NNc2nc3ccccc3[nH]2)CC1 4864252 ZPSUJXMVUOETDA-UHFFFAOYSA-N 271.324 1.973 30 40 CDEB Cn1c(N/N=C(\c2ccccc2)C2CC2)cc(=O)n(C)c1=O 4956468 PPNMBDZPVPLPMY-OBGWFSINSA-N 298.346 1.310 30 40 CDEB N#Cc1ccsc1C(=O)N[C@@H](CO)Cc1ccccc1 97032315 IRWKESNCCMOQIH-CYBMUJFWSA-N 286.356 1.953 30 40 CDEB CC#CCN1C(=O)C(=O)N([C@H](C)c2ccccc2)C1=O 96422174 FYJQKTZGGPYGNC-LLVKDONJSA-N 270.288 1.562 30 40 CDEB CCc1n[nH]c([C@H]2CN(c3nccc(C)c3C#N)CCO2)n1 241693834 QICKFQJMMQACTH-GFCCVEGCSA-N 298.350 1.520 30 40 CDEB COC(=O)[C@]12CCC[C@H]1CN(Cc1ccc(C#N)o1)C2 96009053 KAEJARGWAHANKY-NHYWBVRUSA-N 274.320 1.926 30 40 CDEB N#CCCCCN1CC[C@H](CN2CCOCC2)C1 96424599 RDERHQVOVKGJIW-AWEZNQCLSA-N 251.374 1.334 30 40 CDEB Cc1ccc(/N=C2\NC(=N)NC3(CCCC3)N2)cc1 203776 DUQVLTOGLKVROD-UHFFFAOYSA-N 257.341 1.970 30 40 CDEB CCOC(=O)C/C(C)=N\N=C(/CCOC)COC 17426365 CCYQVKGLWSICAI-FXYWYECCSA-N 258.318 1.439 30 40 CDEB CC(C)CNC(=S)N/N=C/c1ccc(N)cc1 5421219 OYRMBWQIWOOKOD-OVCLIPMQSA-N 250.371 1.723 30 40 CDEB 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MZRSCUHUNFDJDY-LLVKDONJSA-N 269.260 1.944 30 40 CDEB N#CCOc1ccc(NC(=O)C2CCOCC2)cc1 24648670 OWYVSUDYWWHWNY-UHFFFAOYSA-N 260.293 1.954 30 40 CDEB CCc1nnc(N/N=C/c2ccc(OC)c(OC)c2)n1N 111918019 HOGLINASCMDMIJ-OVCLIPMQSA-N 290.327 1.018 30 40 CDEB CS(=O)(=O)/N=C(\O)COc1ccc(CC#N)cc1 49135072 MVZHPZRYVQSOFZ-UHFFFAOYSA-N 268.294 1.048 30 40 CDEB CC(=O)NC[C@@H]1CCCN(c2ccc(C#N)cn2)C1 67385136 HZOCIPSQLLAGGX-ZDUSSCGKSA-N 258.325 1.306 30 40 CDEB N#CCCCS(=O)(=O)N1CCc2ccc(F)cc21 71897434 PCMIOSYGNYSYIM-UHFFFAOYSA-N 268.313 1.822 30 40 CDEB C#CCN/C(=N/CC)N(C)CCOc1ccccc1 73740305 KDRMQJMYQNHMKZ-UHFFFAOYSA-N 259.353 1.596 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)C=O 225656622 YYEXZRYRMIUMTQ-MELADBBJSA-N 277.345 1.604 30 40 CDEB C=CCCS(=O)(=O)N1CCOc2ncc(C)cc21 90200890 LDUNUPSMGKSABI-UHFFFAOYSA-N 268.338 1.495 30 40 CDEB COc1ncnc2cc(B3OC(C)(C)C(C)(C)O3)ccc12 575435701 HCCMBXCBBSJNHO-UHFFFAOYSA-N 286.140 1.938 30 40 CDEB CCC(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 58292821 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CN(C)C[C@@H]1CO[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]21 575406880 WTYXLOPHAXKDPF-BZUAXINKSA-N 299.374 1.207 30 40 CDEB C#CCN(Cc1ccco1)C(=O)c1cnn(C)c1C 49465351 MZZMFPKARCFBFD-UHFFFAOYSA-N 257.293 1.597 30 40 CDEB C#CCOc1cc(F)ccc1N[C@H]1CCN(C)C1=O 81159885 YJTVHUSEHFVNTC-LBPRGKRZSA-N 262.284 1.480 30 40 CDEB N#Cc1cccc(NC(=O)NCCc2ncno2)c1 79058409 VKZUWVGEJDQKIH-UHFFFAOYSA-N 257.253 1.305 30 40 CDEB C=C1CCCN(c2ncccc2S(C)(=O)=O)C1 667619417 SHLGOLPSTXNLLU-UHFFFAOYSA-N 252.339 1.642 30 40 CDEB O=C1CSC(=S)N1/N=C\c1ccccc1O 16922678 MFYPPBDQQGTAFD-WZUFQYTHSA-N 252.320 1.586 30 40 CDEB O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nnn[nH]2)c1 6220273 BWBDUBLYABNIDY-ONNFQVAWSA-N 267.636 1.207 30 40 CDEB C=C1C[C@@H]2CC[C@H](C1)N2c1nc(OC)nc(OC)n1 1889072784 SCKCZPKDAPUHKW-AOOOYVTPSA-N 262.313 1.576 30 40 CDEB C#CCNC(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C 21903502 NNDJNUDGCYOAMP-UHFFFAOYSA-N 281.315 1.421 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(O)c1 100237001 AWWXQDIPSLZJHT-GXQJVFRQSA-N 296.326 1.923 30 40 CDEB C#CCNC(=O)CCCNC(=O)c1ccsc1 32727363 CDIRKBMETAKGNE-UHFFFAOYSA-N 250.323 1.008 30 40 CDEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(O)C3CC[N+](C)(CC3)[C@H]1C2 542667 IBNCOQGTIBFHBE-UQEGGSTRSA-N 292.399 1.977 30 40 CDEB C#CCNC(=O)c1nnn(-c2ccc(F)cc2)c1C 45884029 YPEDDTSEAUGDJQ-UHFFFAOYSA-N 258.256 1.078 30 40 CDEB Cc1nnc(N/N=C/C(=O)c2ccccc2)nc1O 2747014 ZQBGJHADENGQNZ-NTUHNPAUSA-N 257.253 1.166 30 40 CDEB COC[C@@](C)(C#N)NC(=O)c1ccc(C)cc1F 95429862 ANKDPOXKHIYOAX-CYBMUJFWSA-N 250.273 1.793 30 40 CDEB C[C@@H]1CCCC[C@H]1OCCn1cc(C#N)c(O)nc1=O 48229562 XTVGYFWMWIGBQH-ZYHUDNBSSA-N 277.324 1.416 30 40 CDEB COc1ccc(OCC(=O)N(C)CCC#N)c([N+](=O)[O-])c1 3445695 YRYILRCUZQZQPD-UHFFFAOYSA-N 293.279 1.354 30 40 CDEB CN(C)/C=N/n1c(-c2ccccn2)nnc1-c1ccccn1 4073281 DSHGYPZMUJPLBX-WOJGMQOQSA-N 293.334 1.755 30 40 CDEB C=CCN(CC=C)C1=NS(=O)(=O)c2ccccc21 4105779 NBQKKJAMYDOMOH-UHFFFAOYSA-N 262.334 1.810 30 40 CDEB CN1N=C(N)/C(=N/Nc2cccc(C(F)(F)F)c2)C1=O 6056608 MTELVHUYFDSLAQ-IUXPMGMMSA-N 285.229 1.218 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@@H]1c1ccc(F)cc1 17836062 IZMXZBYFBVLSSO-GFCCVEGCSA-N 274.251 1.634 30 40 CDEB Cc1nnc2n1C[C@@H](CNc1ncccc1C#N)CC2 72276440 ZOMSBQBMLDQGBX-LLVKDONJSA-N 268.324 1.528 30 40 CDEB CN(c1nc(Cn2cnc(C#N)c2C#N)cs1)C1CC1 126250498 ROXNPYDTNAYWJE-UHFFFAOYSA-N 284.348 1.730 30 40 CDEB CC(C)CC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 70462083 RKXBMKWAOASYCX-UHFFFAOYSA-N 286.379 1.835 30 40 CDEB N/C(=N\Cc1cccs1)Nc1ccc([N+](=O)[O-])cn1 225234574 HQCVTJPDQGXFFA-UHFFFAOYSA-N 277.309 1.978 30 40 CDEB CC[C@@H](CO)NC(=O)NCc1cc(C#N)ccc1F 74808750 BTCSSISNMGXGSO-NSHDSACASA-N 265.288 1.267 30 40 CDEB CO[C@@H]1C(=O)C(=O)CC[C@]2(CO2)[C@](C)(O)[C@@H]1CC=C(C)C 1772591236 NABYIJSMHAFYTF-CAPXZKIUSA-N 296.363 1.426 30 40 CDEB CN(O)C(=O)CCCCCCCCC(=O)N(C)O 5497290 LWXPCEZBWOUFRC-UHFFFAOYSA-N 260.334 1.802 30 40 CDEB N#Cc1ncn(-c2ncnc3sc4c(c23)CCC4)n1 14272117 NDNVEUYIPFQNSV-UHFFFAOYSA-N 268.305 1.632 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)c1cc(C3CC3)on1)C2 1253539389 SUPWPBZKNKKEKF-UHFFFAOYSA-N 287.363 1.886 30 40 CDEB CC(C)(C)OC(=O)N1CCC[C@@H]1/C(O)=N/S(C)(=O)=O 58365353 WIUSJGQGKYDORD-MRVPVSSYSA-N 292.357 1.302 30 40 CDEB O=c1cn[nH]c(N/N=C/c2ccc(Cl)cc2Cl)n1 3945079 HAMKKHZNNAIGEO-YIXHJXPBSA-N 284.106 1.918 30 40 CDEB COCCCNC(=S)N/N=C/c1ccc(N(C)C)cc1 13686810 DKXHROBSCZJNTE-LFIBNONCSA-N 294.424 1.587 30 40 CDEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cn(C)nc1C 6527429 UYCQCWRSDDFOGO-LBPRGKRZSA-N 272.312 1.198 30 40 CDEB C#CCNC(=O)c1[nH]nc(C(C)C)c1Br 69527891 VSCJKUQRFFWMTF-UHFFFAOYSA-N 270.130 1.659 30 40 CDEB CCc1nc(NS(=O)(=O)c2ccc(C#N)cc2F)no1 95994125 AHZFZPJJTFORSW-UHFFFAOYSA-N 296.283 1.444 30 40 CDEB N#Cc1ccc(F)c(CNC(=O)N[C@@H]2CCCC[C@H]2O)c1 74798531 CAVKCEIOHZFEKX-ZIAGYGMSSA-N 291.326 1.800 30 40 CDEB N#CCNC(=O)CCC(=O)N1CCc2sccc2C1 95393515 DTXXHJMVPZFXFX-UHFFFAOYSA-N 277.349 1.053 30 40 CDEB Brc1cccc(/C=N\n2cnnc2)c1 30684192 ZPDHHXCRNJMJHB-ACAGNQJTSA-N 251.087 1.923 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc[nH]1 409141046 LJMDYVSKISIYHK-ARQOCBGZSA-N 255.277 1.156 30 40 CDEB C#CCCCCC(=O)N1CCNC(=O)[C@H]1CC(C)C 189098906 KKASGFWZQIWRLJ-CYBMUJFWSA-N 264.369 1.553 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)CO 225655086 JAZLKHTXAGDMCJ-JHJVBQTASA-N 283.324 1.228 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccc(Br)cc1C 42646247 AOWFHSHKAQMHFV-UHFFFAOYSA-N 297.152 1.998 30 40 CDEB C[C@@H]1CCCCN1C(=O)CCN=C(N(C)C)N(C)C 195529981 FTGFALRQURSLED-GFCCVEGCSA-N 268.405 1.257 30 40 CDEB N#Cc1cccc(CS(=O)(=O)N[C@H]2CCCSC2)c1 96452737 UBNINOAFZMJSFB-ZDUSSCGKSA-N 296.417 1.873 30 40 CDEB C=CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1ccsc1 96081259 UWIONQXIYCHVMO-RYUDHWBXSA-N 276.361 1.750 30 40 CDEB CC(C)(C)OC(=O)N1CCCCC[C@@H]1/C(N)=N\O 95347913 PZWYWRIGGCOSGS-SECBINFHSA-N 257.334 1.913 30 40 CDEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H](O)CC[C@@H](O)[C@H]12 254736432 AOMIEBNQFOURPP-ZSAUSMIDSA-N 250.338 1.824 30 40 CDEB COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N 255187814 GXDGULGYWUATKM-RISCZKNCSA-N 296.242 1.409 30 40 CDEB C/C(=N\Nc1ncccn1)c1ccc2c(c1)NC(=O)CO2 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C[C@@](O)(C#C[C@@](C)(O)c1cccnc1)c1cccnc1 4343030 QQQJHIAUCGTUQU-HZPDHXFCSA-N 268.316 1.595 30 40 CDEB C=CCNS(=O)(=O)c1ccc(OC)cc1OC 13939073 MJMNZXSCPPDDMV-UHFFFAOYSA-N 257.311 1.168 30 40 CDEB C=CCN1CC2=C(C1=O)[C@H](c1ccc(OC)cc1)NC(=O)N2 4854729 WXBKXUXOOFUSPG-AWEZNQCLSA-N 299.330 1.331 30 40 CDEB Cc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 19204559 DEVDFQXEQSIVGB-UHFFFAOYSA-N 287.363 1.950 30 40 CDEB N/C(=N\C[C@@H](O)COc1cccc(F)c1)NC1CCCC1 72280344 AVODYMUWZFSNIT-CYBMUJFWSA-N 295.358 1.412 30 40 CDEB CC1CC(C#N)(C(=O)NCCN2CCC[C@@H](C)C2)C1 79098703 BIFWJVDQGGWLBD-DNOWBOINSA-N 263.385 1.774 30 40 CDEB C#CCNC(=O)N1CCCCC[C@@H]1c1noc(C)n1 95998914 OBIZSXVBRRPWMD-LLVKDONJSA-N 262.313 1.638 30 40 CDEB CCOC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218407510 GRZGBTZSNHDTCU-IHRRRGAJSA-N 297.351 1.883 30 40 CDEB N#Cc1ccc(OC2CN(C(=O)[C@@H]3CCCO3)C2)cc1 130717300 OPSKDCTWICLEOP-AWEZNQCLSA-N 272.304 1.327 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C=O 225632746 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CC[C@@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3167742 GKISVBNAVMBNKO-UKRRQHHQSA-N 261.321 1.242 30 40 CDEB C=CC[C@H](C)[C@@H](C)N1CC[C@H](S(=O)(=O)NC(C)C)C1 108496557 PNQXXYLZIZHBSE-MJBXVCDLSA-N 288.457 1.989 30 40 CDEB C[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519875 AYGZAZKRSNLWKO-BQBZGAKWSA-N 297.361 1.993 30 40 CDEB N#CCCn1cnc2c(cnn2-c2ccccc2)c1=O 5263519 QIIWRVQJQMKNNS-UHFFFAOYSA-N 265.276 1.496 30 40 CDEB C[C@@H]1CN(C(=O)c2c(F)cc(C#N)cc2F)CCO1 95410073 DRBLBQFYQGRPPA-MRVPVSSYSA-N 266.247 1.697 30 40 CDEB C[C@@H]1CN(C(=O)CN(C)c2ccc(C#N)cn2)[C@H](C)CO1 71829231 CBSJMMRUNGKJKQ-VXGBXAGGSA-N 288.351 1.025 30 40 CDEB CCO[C@@H]1C[C@@H](/N=C(\N)NC2CC2)C12CCCC2 97011883 RNQVFBKDLIMTGG-VXGBXAGGSA-N 251.374 1.791 30 40 CDEB CCN1CCC[C@H]1CNc1ncnc2c1cnn2CCC#N 97200259 WZJLDHOMTKTUGM-LBPRGKRZSA-N 299.382 1.636 30 40 CDEB CCc1nnc(Sc2ccc(C#N)cc2N)n1N 70462328 BUPLLDZPNILJQV-UHFFFAOYSA-N 260.326 1.159 30 40 CDEB Cc1ocnc1C/N=C(/O)N[C@H](C)[C@H]1CCCOC1 329379939 NGRHLBJCZFOJAO-KOLCDFICSA-N 267.329 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30 40 CDEB N#Cc1ccc(Sc2nnnn2C[C@H]2CCCO2)nc1 58537187 WYOCTPMSBUDVFF-SNVBAGLBSA-N 288.336 1.270 30 40 CDEB CCCCCCCCOC[C@@H](O)CN(CCO)CCO 100313754 JORAAGBFBOAQTI-HNNXBMFYSA-N 291.432 1.011 30 40 CDEB CCOC(=O)c1[nH]c(/C=N/O)c(C(=O)OCC)c1C 104324652 JBZLTBJTJCXALF-AWNIVKPZSA-N 268.269 1.485 30 40 CDEB Cc1cc(C)n(/N=C/c2ccccc2)c(=O)c1C(N)=O 994226 CDIVWYKPAYBDCI-RQZCQDPDSA-N 269.304 1.446 30 40 CDEB CC(=O)c1ccc(OC[C@@H](O)CN(C)CCC#N)cc1 23486441 QICVWROXJCDTTE-AWEZNQCLSA-N 276.336 1.474 30 40 CDEB Cc1nnc(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)o1 24956515 RLZARNSDJUCWIP-VIFPVBQESA-N 287.275 1.760 30 40 CDEB N#CCCCCS(=O)(=O)c1nnc2ccccn12 58332159 KPAMEYLHNFPMDQ-UHFFFAOYSA-N 264.310 1.197 30 40 CDEB Cc1cc(NC(=O)c2cccnc2)n(CCC#N)n1 49423965 UVDOSDBPSMOMLG-UHFFFAOYSA-N 255.281 1.753 30 40 CDEB N#Cc1ccc(NC(=O)CN2CCSC2=O)cc1 14189157 AOYXMQYXZPOICF-UHFFFAOYSA-N 261.306 1.666 30 40 CDEB CC(C)c1n[nH]/c(=N/C(=O)C2(C#N)CCCCC2)[nH]1 69879075 ATQDGCTXFHBJMH-UHFFFAOYSA-N 261.329 1.763 30 40 CDEB CCCN(Cc1cccc(C#N)c1)[C@H]1CCS(=O)(=O)C1 71856395 NCGMFCIUIBGYHQ-HNNXBMFYSA-N 292.404 1.957 30 40 CDEB COC(=O)[C@@]12CCC[C@H]1CN(Cc1ccc(C#N)o1)C2 96009052 KAEJARGWAHANKY-XHDPSFHLSA-N 274.320 1.926 30 40 CDEB C=CCOC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1 78756100 KPCZRPOAKOXCNN-WCQYABFASA-N 277.324 1.059 30 40 CDEB C#Cc1cccc(NC(=O)NCCC2(C)OCCO2)c1 97135368 ZAZOFNYQWUGDCY-UHFFFAOYSA-N 274.320 1.943 30 40 CDEB CC1(C)CCc2ccccc2[C@H]1NCC(=O)NCC#N 97373702 PAQRUDSATOKARD-OAHLLOKOSA-N 271.364 1.929 30 40 CDEB N#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1CC(N)=O 225857436 YJYOLTDBQOGDRJ-UHFFFAOYSA-N 288.738 1.671 30 40 CDEB Cc1cc2ncn(C[C@@H](O)Cn3cnc(C#N)n3)c2cc1C 95438897 HBQIXKMZCHNJEO-GFCCVEGCSA-N 296.334 1.177 30 40 CDEB N#Cc1cccc(C(=O)N2CC[C@H](c3ncon3)C2)c1 253471469 CRXZWSBRVKESCS-LBPRGKRZSA-N 268.276 1.571 30 40 CDEB CCCNc1nn(-c2ccc([N+](=O)[O-])cc2)nc1C#N 256047687 NZICPEAVJPGPOD-UHFFFAOYSA-N 272.268 1.869 30 40 CDEB C/N=C(/Sc1nc(Cl)nc(Cl)n1)N(C)C 255187477 DTCLQWRRRVPROR-JXMROGBWSA-N 266.157 1.818 30 40 CDEB C=CCOCCNC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1 95468454 OPUQVULEVXVWAU-CYBMUJFWSA-N 296.411 1.590 30 40 CDEB N#CC1(C(=O)Nc2ncc(C(N)=O)s2)CCCCC1 98112656 NZZWFBHUJJXHSE-UHFFFAOYSA-N 278.337 1.655 30 40 CDEB Oc1ccc(Br)cc1/C=N/n1cncn1 248291 TZHBWWKWEXIKOA-UUILKARUSA-N 267.086 1.628 30 40 CDEB C=CCn1cnnc1SCc1nc2ccccc2c(=O)[nH]1 14137227 UDVJFXGHIUNWMY-UHFFFAOYSA-N 299.359 1.993 30 40 CDEB O=C1C=Cc2ccccc2/C1=N\N=c1/[nH]ccs1 18088711 GCBAKGGJQPMJLL-NTCAYCPXSA-N 255.302 1.977 30 40 CDEB O=C1CSC(=S)N1/N=C/c1ccc([N+](=O)[O-])cc1 1711089 IBFNCNCCYVCDFC-VZUCSPMQSA-N 281.318 1.789 30 40 CDEB O=[N+]([O-])c1ccc(S(=O)(=O)O[C@H]2C[C@H]3CC[C@H]2O3)cc1 247310230 IFAKTJCLYIQTMW-JLLWLGSASA-N 299.304 1.620 30 40 CDEB CCOP(=O)(OCC)C(C)(C)/N=C(/N)NC#N 6387336 DKSWXRHORULVMV-UHFFFAOYSA-N 262.250 1.374 30 40 CDEB CC(=O)N1CCN(c2c(C#N)cnc3ccccc23)CC1 36913222 RIMBKOMUUDJOOY-UHFFFAOYSA-N 280.331 1.775 30 40 CDEB O=S1(=O)N=C(N/N=C/c2cccs2)c2ccccc21 76709 MRWRDNMNWFHKLH-MDWZMJQESA-N 291.357 1.821 30 40 CDEB CCCCN/C(O)=N/S(=O)(=O)c1ccccc1F 40116205 RFDDKRWKZXQGQJ-UHFFFAOYSA-N 274.317 1.818 30 40 CDEB C=CCNC(=O)N[C@@H](C)c1cccc(S(=O)(=O)NC)c1 67380807 WLISLXMCCXTRQR-JTQLQIEISA-N 297.380 1.141 30 40 CDEB COc1ccc([C@@H](C(C#N)C#N)[C@@H]2C(=O)NN=C2C)cc1 105488417 ZNDYAEZXGRMUKI-KGLIPLIRSA-N 282.303 1.564 30 40 CDEB N=C(N)N/N=C\c1cccc(I)c1 33362259 XQZCXDWZAHCPLS-XGICHPGQSA-N 288.092 1.108 30 40 CDEB CCc1ccc(-n2ccn(CC#N)c(=O)c2=O)cc1 22723493 MDOGZCDSLNGOJZ-UHFFFAOYSA-N 255.277 1.085 30 40 CDEB O=C1C[C@H](C(=O)O)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 20153919 HYNJWHCDMJLCDQ-MNOVXSKESA-N 285.299 1.608 30 40 CDEB Cc1csc(C2=C(N)N(/N=C/c3cccnc3)CC2=O)n1 13690583 CMJGUOIZEKUHKC-UBKPWBPPSA-N 299.359 1.393 30 40 CDEB COC(=O)c1ccc(N2CCN(CC#N)[C@@H](C)C2)cc1 65565720 MTVCYWSNZFWUTE-LBPRGKRZSA-N 273.336 1.507 30 40 CDEB O=C(O)c1cccnc1N/N=C/c1ccc(O)cc1O 4591769 MWKDLMRGYJSSLU-VIZOYTHASA-N 273.248 1.637 30 40 CDEB C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)NC1CC1 6638063 HCJGPPRLMAECSW-SECBINFHSA-N 258.277 1.382 30 40 CDEB COc1cc(Cl)c(/C=N/n2cnnc2)cc1OC 4746490 QVPTWKWJMIZUDX-PJQLUOCWSA-N 266.688 1.831 30 40 CDEB Cc1cc(=O)[nH]c(N/N=C/c2ccc(F)c(F)c2)n1 9438820 BYVOSIXSLSFWBC-GIDUJCDVSA-N 264.235 1.803 30 40 CDEB CN(c1ccc(C#N)cn1)[C@H]1CCN(CC(F)(F)F)C1=O 71902803 UKEHKAAXPSRLHQ-JTQLQIEISA-N 298.268 1.553 30 40 CDEB COc1ccc(OC)c(/C=N\n2c(C)nnc2C)c1 28350152 GDCJLMFQQOQMRA-ZSOIEALJSA-N 260.297 1.794 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1cccc(Cl)c1 218588812 VVACXPSTSWILHC-OUAUKWLOSA-N 258.726 1.666 30 40 CDEB C=CCOCc1cc(N)ccc1OCCN1CCOCC1 72191350 UJYGJLWVLDAFGS-UHFFFAOYSA-N 292.379 1.682 30 40 CDEB CCOc1nc(B2OC(C)(C)C(C)(C)O2)cs1 198085408 NPQOYZALEJVHAE-UHFFFAOYSA-N 255.148 1.841 30 40 CDEB Cc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1 97940142 CKEQAWCUDQOAKB-RMKNXTFCSA-N 259.261 1.615 30 40 CDEB COCCc1noc(CN(C)[C@H]2CC[C@H](C#N)C2)n1 330488600 JFVCOIBUJJCWFY-QWRGUYRKSA-N 264.329 1.383 30 40 CDEB C=CC[C@@H](CC)NC(=O)NCC1(OC)CCOCC1 252496767 PRJZWSFWQDMETB-GFCCVEGCSA-N 270.373 1.836 30 40 CDEB O=S(=O)(/N=C(\O)CC[C@H]1CCCO1)c1cccnc1 48533037 DERMLFMICVSTTF-SNVBAGLBSA-N 284.337 1.686 30 40 CDEB CCOC(=O)CO/N=C\C1=CC(=O)[C@H]2C[C@@H]1C2(C)C 5843353 KLTWOVVNRHJQKX-AXAHTVNUSA-N 265.309 1.723 30 40 CDEB CCOC(=O)C/C(C)=N/N=C(/CCOC)COC 5574401 CCYQVKGLWSICAI-MBGGJNPXSA-N 258.318 1.439 30 40 CDEB CC(=O)N1CCC(NC(=O)Nc2cccc(C#N)c2)CC1 40526267 VDYHCKYPFQVXFF-UHFFFAOYSA-N 286.335 1.691 30 40 CDEB CS(=O)(=O)N[C@@H]1CCCN(Cc2cccc(C#N)c2)C1 41621943 HQQHHOAAVMQGNF-CQSZACIVSA-N 293.392 1.072 30 40 CDEB Cc1cc(S(=O)(=O)NC[C@H](C)C#N)cnc1Cl 96444893 IYMMHIAVSQLOBL-SSDOTTSWSA-N 273.745 1.481 30 40 CDEB CSc1[nH]c(=O)n(-c2ccccc2)c(=O)c1C#N 360885 CHDSRHMHUPLRQX-UHFFFAOYSA-N 259.290 1.119 30 40 CDEB Cc1occc1C(=O)NCCNc1ccc(C#N)cn1 32828170 SZZGVBNFEVIWLS-UHFFFAOYSA-N 270.292 1.697 30 40 CDEB Cn1ccc(NC(=O)COc2ccccc2C#N)n1 37390389 PHVWSUQASDFLIB-UHFFFAOYSA-N 256.265 1.309 30 40 CDEB N#Cc1ccc(NCC(=O)N[C@@H]2CCN(C3CC3)C2)cc1 57554773 CDLUHMATWRJKGY-CQSZACIVSA-N 284.363 1.323 30 40 CDEB C=CCN1CC2=C(C1=O)[C@@H](c1cccc(F)c1)NC(=O)N2 7991007 OSXODCXMWXZYAP-CYBMUJFWSA-N 287.294 1.462 30 40 CDEB CCCn1nnnc1COc1ccc(C#N)cc1OC 7017225 DAOXEMMQPHPEBR-UHFFFAOYSA-N 273.296 1.542 30 40 CDEB CCOc1ccccc1C(=O)O/N=C(\N)c1ccncc1 18173023 MGTVEXPMAHLBTQ-UHFFFAOYSA-N 285.303 1.958 30 40 CDEB C/N=C(/NCCCCCC(=O)OC)N1C[C@@H](C)O[C@H](C)C1 75583155 RVMYCCUMAKGXPY-CHWSQXEVSA-N 299.415 1.404 30 40 CDEB C[C@H](C#N)S(=O)(=O)NCCc1ccc(F)cc1 88474806 HTNBYBQNSKYVLV-SECBINFHSA-N 256.302 1.200 30 40 CDEB COc1cc([C@@H]2NC(=N)NC(C)=C2C(C)=O)ccc1O 408730564 ICGSJZOKWLISJZ-ZDUSSCGKSA-N 275.308 1.432 30 40 CDEB CC#CC#C/C=C1/C=C[C@@]2(OC=C[C@H]2OC(C)=O)O1 33938104 XQVRVLVORPSYNU-KWLXYHDNSA-N 256.257 1.655 30 40 CDEB CNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(CC#N)cc1 75106718 RWZKPFLCGQXOPK-ZDUSSCGKSA-N 286.335 1.495 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccco1)[C@@H]1C[C@@H]31 1529454249 MEKQNZDKKXZBLP-PEXADVKNSA-N 282.299 1.667 30 40 CDEB C=CCNC(=O)CN1CCC(n2cnc3cccnc32)CC1 12114641 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CDEB N#Cc1ccc(N2CC3(CCN(c4ncccn4)C3)C2)nc1 96202565 OMLSHDMFQFDTCZ-UHFFFAOYSA-N 292.346 1.460 30 40 CDEB CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@@]1(C)O[C@@H]1CCC(C)C 5053050 HEUGEMJVVOMBIB-IBEHDNSVSA-N 298.379 1.458 30 40 CDEB CCOC(=O)c1c(C)c2c(n1C)CC[C@H](C#N)C2=O 5218128 RQCQGQBBOKCJIK-SECBINFHSA-N 260.293 1.779 30 40 CDEB C=CCNC(=S)NNC(=S)NNc1ccccc1 5426507 GFVXEKQENGGFNG-UHFFFAOYSA-N 281.410 1.043 30 40 CDEB CC(C)OC(=O)COc1ccc(/C=N/NC(N)=S)cc1 6327986 KVDMUFIPHMCQQY-VIZOYTHASA-N 295.364 1.184 30 40 CDEB C=CCNS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1 156782934 AIZNCBRCTBHKJB-UHFFFAOYSA-N 289.740 1.591 30 40 CDEB N#Cc1ccc(N2CCN(c3nccs3)CC2)nc1 19802084 GOFYNJJSTYABKW-UHFFFAOYSA-N 271.349 1.736 30 40 CDEB N#CCn1ccn(Cc2cccc(Cl)c2)c(=O)c1=O 2087046245 HKGGNUCZZJHZDK-UHFFFAOYSA-N 275.695 1.235 30 40 CDEB C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)CC1(O)CCC1 1565546802 DUXYDKDZBYOCOJ-YNEHKIRRSA-N 265.353 1.484 30 40 CDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc(F)cc1 100168134 OPDIJHIQXWIEDQ-FPMFFAJLSA-N 298.277 1.014 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@](C)(c3ccccc3)[C@@]12C#N 100216711 LOJDPBOYLOFHOT-RBSFLKMASA-N 296.330 1.295 30 40 CDEB COC1(OC)N=C(N)[C@@]2(C#N)CC(C)=CC[C@@]12C#N 20458871 CWHQUUMKHIDKPJ-RYUDHWBXSA-N 260.297 1.064 30 40 CDEB C=CCNC(=S)N1CCC[C@H](C(=O)OCC)C1 6463730 JCDBWXFSMMQKPJ-JTQLQIEISA-N 256.371 1.322 30 40 CDEB Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N1CCOC[C@H]1C#N 96486839 CJMMDFLQMWZKLX-JOYOIKCWSA-N 276.340 1.271 30 40 CDEB CC(C)CNc1[nH]c(=O)n(C(C)C)c(=O)c1C#N 367584 FAFOQUFHKAYZPR-UHFFFAOYSA-N 250.302 1.057 30 40 CDEB CC1=CC(=O)/C(=C/Nc2nc(C)cc(C)n2)C(=O)O1 100627004 VVINGWGHJBPWNY-POHAHGRESA-N 259.265 1.419 30 40 CDEB CCc1nn2c(=N)c(C#N)n[nH]c2c1-c1cccs1 102004545 SORDQXNTCJZQBH-UHFFFAOYSA-N 270.321 1.699 30 40 CDEB COC(=O)[C@H](c1cccc(C#N)c1)N1CC[C@@H](CO)C1 108123942 MRGPFZVEEUNRCN-OCCSQVGLSA-N 274.320 1.087 30 40 CDEB CC(C)N(CC(=O)NCCC#N)Cc1ccccc1 44875223 ZEFSWZNMDCZXBS-UHFFFAOYSA-N 259.353 1.927 30 40 CDEB N#CCOC(=O)Cc1ccc(N2CCCC2=O)cc1 25111575 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ADAOUTUSDGIMAK-QPEQYQDCSA-N 252.368 1.635 30 40 CDEB C=CCn1c([C@H]2CCS(=O)(=O)C2)n[nH]c1=S 4218420 WNAUSXGJJVMFHZ-ZETCQYMHSA-N 259.356 1.029 30 40 CDEB Cc1nnc2n1C[C@@H](Nc1ccc(C#N)cn1)CC2 65542848 JARQQJFDEGFWHT-NSHDSACASA-N 254.297 1.280 30 40 CDEB C#CCCOC(=O)[C@H](C)NC(=O)C1CCCCC1 71867554 PBXVJWBWSFMEGT-NSHDSACASA-N 251.326 1.638 30 40 CDEB Cc1cccc(S(=O)(=O)N2CCCO2)c1C#N 95939439 JTHQBOTWRPMTHU-UHFFFAOYSA-N 252.295 1.193 30 40 CDEB N/C(=N/C[C@H]1SCCc2ccccc21)N1CCOCC1 95964058 SUJARPNCPJDFAQ-CQSZACIVSA-N 291.420 1.664 30 40 CDEB C[C@@H]([C@@H](C)NCC(=O)NC1(C#N)CCCC1)n1cccn1 75606635 IYADJMRUFVMISW-OLZOCXBDSA-N 289.383 1.375 30 40 CDEB CCOC(=O)C(C(=O)OCC)[C@@H](C#N)CC(C)C 38213169 PZGIWBPMOSUKEV-SNVBAGLBSA-N 255.314 1.915 30 40 CDEB COc1nnc(N=C(O)N[C@]2(C)CCCOC2)s1 328751763 RDJQCZRWQJCHMZ-SNVBAGLBSA-N 272.330 1.251 30 40 CDEB CC(C)n1cnc(S(=O)(=O)N(C)C(C)(C)C#N)c1 195573189 CJMTUKGZSNCIIB-UHFFFAOYSA-N 270.358 1.387 30 40 CDEB C/N=C(/NCCc1ccco1)N1CC[C@@H]2OCCC[C@H]2C1 97377832 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GCWFTAKWONTTMW-CYBMUJFWSA-N 276.311 1.330 30 40 CDEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1O 455185 VWILNSRDEYQMBQ-RQZCQDPDSA-N 295.298 1.998 30 40 CDEB C=C[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC 41070 UAPCZNHPBGRDGW-MRVPVSSYSA-N 294.380 1.500 30 40 CDEB N#Cc1ccccc1NC(=O)COC(=O)c1ccco1 3219305 ROYDOTYALLANRO-UHFFFAOYSA-N 270.244 1.947 30 40 CDEB CCC[C@H](C#N)NC(=O)c1cn(Cc2cccs2)nn1 79867441 NVEFRLRJCJHTBL-SNVBAGLBSA-N 289.364 1.810 30 40 CDEB CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccccc2=O)[C@@H]1O 3784097 MMSFHQSHXRMPLJ-CVEARBPZSA-N 296.326 1.841 30 40 CDEB in-man O=C1[C@@H]2CC/C(=N/O)C[C@H]2C(=O)N1C1CCCCC1 106894695 BCRFUBDKKLLIST-OCTNGBJJSA-N 264.325 1.934 30 40 CDEB CC(=O)N(CCCNC(=O)c1ccc(C#N)cc1)C(C)C 48312439 RNBIEBKPKFVVJZ-UHFFFAOYSA-N 287.363 1.935 30 40 CDEB C#CCN1CCC(C(=O)Nc2nc3c(s2)CCC3)CC1 48963136 PNHOEZHZAWDLHR-UHFFFAOYSA-N 289.404 1.916 30 40 CDEB CN(C(=O)c1cccc(S(C)(=O)=O)c1)C1(C#N)CCC1 49314169 HLPBDIODDWWYGR-UHFFFAOYSA-N 292.360 1.608 30 40 CDEB Cc1cnn(CCNCc2ccc(C#N)cc2F)c1 70015930 WWALSPKRXODPRI-UHFFFAOYSA-N 258.300 1.992 30 40 CDEB CC#CCNC(=O)[C@@H]1CC(c2ccccc2[N+](=O)[O-])=NO1 97081771 JAOVTWFSPKKFRY-ZDUSSCGKSA-N 287.275 1.227 30 40 CDEB C=CCNC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C 72238427 NYVWPXNFZNFNFV-VIFPVBQESA-N 272.370 1.599 30 40 CDEB Cc1noc(C)c1/C(O)=N/S(=O)(=O)CC(C)(C)C 79037048 QSXNISZMDFWIPV-UHFFFAOYSA-N 274.342 1.972 30 40 CDEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(C)=O 222971174 FMXBMOZFFJYJOL-GFCCVEGCSA-N 290.363 1.734 30 40 CDEB CSC[C@@H](CCO)Nc1ccc(C#N)cc1[N+](=O)[O-] 96419498 LDDLCJFBKIRSNR-SNVBAGLBSA-N 281.337 1.992 30 40 CDEB CNC(=NCc1ccc(-n2ccnc2C)c(F)c1)NC 252480624 CBMSGOACRZFADX-UHFFFAOYSA-N 275.331 1.615 30 40 CDEB CO[C@H]1CSC2(C1)CN(C(=O)c1cccc(C#N)c1)C2 575405324 YQMAZHWANWWAEB-CYBMUJFWSA-N 288.372 1.905 30 40 CDEB C[C@H](Oc1ccc(F)c(F)c1)/C(O)=N/S(C)(=O)=O 49460527 SKHFBPCHCDKEDU-LURJTMIESA-N 279.264 1.648 30 40 CDEB COc1c(Cl)cc(Cl)cc1/C=N/n1nnnc1N 576179 USVKHIORKPMUBN-YIXHJXPBSA-N 287.110 1.453 30 40 CDEB COC(=O)/N=C(\NC(=O)OC)c1ccc([N+](=O)[O-])cc1 5719890 QWUBFCMTLBZQHR-UHFFFAOYSA-N 281.224 1.464 30 40 CDEB C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccccn1 7059053 OUSSVINCRQMSQF-LLVKDONJSA-N 287.344 1.993 30 40 CDEB CC(C)(C)NC(=O)CNc1ccc(C#N)cc1[N+](=O)[O-] 9335982 JALSXCFEJDYBIA-UHFFFAOYSA-N 276.296 1.793 30 40 CDEB C[C@H]1CN(C(=O)COc2ccccc2C#N)C[C@@H](C)O1 12604515 QFGHXDNTULSOAG-TXEJJXNPSA-N 274.320 1.573 30 40 CDEB C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)[C@@H]1[C@H]2COC[C@H]21 1565549070 OXFHJMHQJRZTIT-AJSWTNHPSA-N 263.337 1.071 30 40 CDEB COC(=O)C(=O)[C@@H](C#N)c1ccc(OC)c(OC)c1 1613865 DVYUQOSXRYPMMT-VIFPVBQESA-N 263.249 1.053 30 40 CDEB N#Cc1cc(C(=O)c2cc(Cl)ccc2O)c[nH]c1=O 100924988 ZWQSQYWCMDRJJF-UHFFFAOYSA-N 274.663 1.837 30 40 CDEB C=CCNC(=O)NC(=O)CSc1ccc(C)cn1 42173689 AVLXUPYXDXPXSG-UHFFFAOYSA-N 265.338 1.494 30 40 CDEB N#CCN1C(=O)C(=O)N(Cc2ccccc2Cl)C1=O 4013576 XFEAYYOGQXLVFE-UHFFFAOYSA-N 277.667 1.154 30 40 CDEB CCCCCCCn1c(NC)nc2c1c(=O)[nH]c(=O)n2C 8396620 HNZVYRBEEZJJOT-UHFFFAOYSA-N 293.371 1.435 30 40 CDEB Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC[C@@H](C)C#N 54157766 OJOCWRNCWYRBSH-QMMMGPOBSA-N 283.309 1.341 30 40 CDEB COC(=O)c1ccc(NC(=O)c2c(C#N)noc2C)cc1 1383451 FTMTWDWNBOPZJV-UHFFFAOYSA-N 285.259 1.894 30 40 CDEB CN(Cc1cccc(C#N)c1)C(=O)c1ccc(C(N)=O)cc1 25102201 WBSHVPTUJCNZAY-UHFFFAOYSA-N 293.326 1.929 30 40 CDEB CCOC(=O)[C@]1(C)O[C@H]1c1ccc2c(c1)OCO2 1733592 BRILFEZHPXQINW-WCQYABFASA-N 250.250 1.808 30 40 CDEB in-vitro O=C1CCCC(=O)C1=NNc1ccc2c(c1)OCO2 1916798 LKVZPZBYLDNRNG-UHFFFAOYSA-N 260.249 1.505 30 40 CDEB COc1ccc(-n2ncc(C#N)c2N/C=N\O)cc1 12952442 LLSXJKXUMLKVHW-UHFFFAOYSA-N 257.253 1.582 30 40 CDEB N#CCN1CCC(NC(=O)NC2CCCCC2)CC1 48922266 PRFKRRRZQAVHCG-UHFFFAOYSA-N 264.373 1.606 30 40 CDEB Cc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 20181020 TYCPKEMYYHFWNR-UHFFFAOYSA-N 293.392 1.215 30 40 CDEB C=C[C@@H]1[C@@H]2CC=N[C@H]1[C@H]([C@H](O)C1=c3ccccc3=NCC1)C2 64218999 MVQZXXXBHKJVLF-KTOBFBLQSA-N 294.398 1.503 30 40 CDEB CN(C)c1cc(C(F)(F)F)nc(-n2cnc(C#N)n2)n1 72237809 ROAVHQIYBNFIPH-UHFFFAOYSA-N 283.217 1.014 30 40 CDEB CC(C)C[C@H](C)OCCC(=O)NC1(C#N)CCN(C)CC1 87319425 JFVRBRMMRIECNV-AWEZNQCLSA-N 295.427 1.932 30 40 CDEB COc1ccc(C#N)cc1Cn1cnc2c(c1=O)CCC2 184056422 RYAWMWSNQHACPH-UHFFFAOYSA-N 281.315 1.661 30 40 CDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCC 217409009 RIXUJTGOTLEDDM-UHFFFAOYSA-N 284.337 1.281 30 40 CDEB CN(C)C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 96501172 AHKLGAYMNJZEBB-CQSZACIVSA-N 272.352 1.550 30 40 CDEB C=CCO[C@@H]1CO[C@@]2(CCCN(c3nncs3)C2)C1 96223603 DPJVOWGTWLLQBS-AAEUAGOBSA-N 281.381 1.869 30 40 CDEB OCC[C@H]1CCCCN1[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2 257345303 VUNZXGNWQTWYDB-DVJPSXRESA-N 252.358 1.852 30 40 CDEB C=CCN1CC[C@@H](N(C)c2cc(C#N)cc(C)n2)C1=O 588039589 ZMMIESDYSOMJJB-CYBMUJFWSA-N 270.336 1.485 30 40 CDEB Cc1ccc2[nH]cc(NC(=O)NCC#N)c(=O)c2c1 13565940 BADUJWPJJWUPHT-UHFFFAOYSA-N 256.265 1.482 30 40 CDEB COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@]2(C)O[C@H]12 898305 VIORQNDMAWQQCV-GZBFAFLISA-N 288.255 1.557 30 40 CDEB biogenic C[C@@H](c1ccc(F)cc1)N(C)CC(=O)NCCC#N 32490018 QGMZSYGLZUAIRC-NSHDSACASA-N 263.316 1.848 30 40 CDEB C=CCN1CCO[C@H]2CCN(C(=O)C3CC3)CC[C@H]21 2055745804 CGGYJTJPYNPXKL-KGLIPLIRSA-N 264.369 1.274 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1ccccc1 74312 XFMRNIFNQMSMDQ-CYBMUJFWSA-N 289.287 1.446 30 40 CDEB CCO[C@H]1C[C@@H](N(C)CC(=O)NCC#N)C12CCCC2 96419702 GHUYEHSJODFITB-OLZOCXBDSA-N 279.384 1.296 30 40 CDEB CCOC(=O)C/C(C)=N/N=C(\CCOC)COC 4995580 CCYQVKGLWSICAI-IFQMDVHZSA-N 258.318 1.439 30 40 CDEB NC(=S)N/N=C/c1cc(=O)c2cc(Cl)ccc2o1 6513416 RWHXZJFQZSVYJL-LHHJGKSTSA-N 281.724 1.614 30 40 CDEB C[C@@H](CN/C=C1/C=CC=CC1=O)N/C=C1/C=CC=CC1=O 100798252 OWGJODGIHAHWQP-QFRMJONJSA-N 282.343 1.712 30 40 CDEB NC(=S)N/N=C1\[C@H]2CCC[C@H]1[C@]1(O)CCCC[C@H]1C2 100644066 XCCBIVGXAPNROM-VHAWLJEISA-N 281.425 1.917 30 40 CDEB CNC(=O)O/N=C(\Cc1nccn1C)c1ccccc1 971570 WGGGGKSXHFGBSG-SFQUDFHCSA-N 272.308 1.723 30 40 CDEB C=CCOC(=O)[C@@H]1[C@@H](C(=O)OCC=C)[C@H]2C=C[C@H]1C2 101086234 GSJILIBJNYDORI-CYDGBPFRSA-N 262.305 1.883 30 40 CDEB N#Cc1cccc(OCCN2CCC[C@H]2C(=O)NC2CC2)c1 54988838 MILNXXYBFWIYRF-INIZCTEOSA-N 299.374 1.680 30 40 CDEB CCOC(=O)/C(O)=C/C(O)=C/C(=O)/C(O)=C/C(C)=O 100212264 GEAKQBNTEVRPGQ-AOZKJOEZSA-N 270.237 1.033 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)/C(C)=C/CC[C@@]1(C)O[C@@H]21 101574960 RZUCCKARTVHQBW-MPFAERRBSA-N 264.321 1.733 30 40 CDEB CCCc1cc(O)n2nc(N3CCOCC3)c(C#N)c2n1 44978423 PAQAEDDYFJPHEK-UHFFFAOYSA-N 287.323 1.096 30 40 CDEB N#Cc1cc(S(=O)(=O)c2ccc(F)cc2)c(N)nc1O 4002835 VLYCSYJSOFIBIL-UHFFFAOYSA-N 293.279 1.213 30 40 CDEB Cc1ccccc1C[C@H]1S/C(=N/C(=N)N)NC1=O 6072591 NVSQPBRVLVBMMP-SECBINFHSA-N 262.338 1.019 30 40 CDEB C[C@@H]1Oc2c(cccc2C(=O)NC2(C#N)CCC2)NC1=O 69818029 IAWQDZGQGJZIKR-VIFPVBQESA-N 285.303 1.582 30 40 CDEB CC(=O)CSc1nc2c(cc1C#N)CN(C)CC2 19852791 UPQWOHZCXRGUBP-UHFFFAOYSA-N 261.350 1.622 30 40 CDEB Cc1cccc(C2(NCC(=O)NCC#N)CCCC2)c1 71905282 NPDAVFFNIGRCBH-UHFFFAOYSA-N 271.364 1.994 30 40 CDEB C=CCNC(=O)CN(CC)Cc1cccc([N+](=O)[O-])c1 30967241 MEXGBTHXYKAAPF-UHFFFAOYSA-N 277.324 1.719 30 40 CDEB CNc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OC 206159785 SGKPXKUAWDGDOY-UHFFFAOYSA-N 292.144 1.209 30 40 CDEB N#C/N=C(\N)NC(=O)/C=C/C=C\c1ccc(Cl)cc1 16892033 XCVDKNVIGXOIHY-HSFFGMMNSA-N 274.711 1.821 30 40 CDEB C/C(=N/NC(=S)N1C[C@H](C)O[C@H](C)C1)c1ncccn1 17142498 ZMEGJZLLEJEIKR-KSFOHEBASA-N 293.396 1.184 30 40 CDEB COC(=O)c1cc(=O)nc(N/N=C/c2ccccc2)s1 6385177 QMOWQSAZKMQRFS-RIYZIHGNSA-N 289.316 1.736 30 40 CDEB N#Cc1ccncc1N1CC(N2C[C@H]3CCC[C@@H]3C2)C1 1889057371 WMWUKPXSNGMEOF-ZIAGYGMSSA-N 268.364 1.874 30 40 CDEB N#Cc1ccc(CN2CCC3(CC2)OCCO3)cc1 28076444 GGIBXPHSYDLKBN-UHFFFAOYSA-N 258.321 1.897 30 40 CDEB C=CCn1ccn(Cc2ccc(OC)cc2)c(=O)c1=O 2086954058 OCGHXVNWYFLEBQ-UHFFFAOYSA-N 272.304 1.253 30 40 CDEB N#Cc1cccnc1N1CC[C@@H](COc2cnccn2)C1 2298184026 SLFDBBHTMYURGX-GFCCVEGCSA-N 281.319 1.649 30 40 CDEB C[C@H](C#N)CN(c1nn2c(=O)ccnc2s1)C1CC1 89895873 KARLDVNGBVWTOW-MRVPVSSYSA-N 275.337 1.279 30 40 CDEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cccc(O)c2)C(=O)O1 28605413 GCXCAUAFKHWDEE-GJBLVYBDSA-N 272.256 1.620 30 40 CDEB Cc1noc(N)c1C(=O)OCCOc1ccc(C#N)cc1 12809306 UGAYEMRPRNHAFY-UHFFFAOYSA-N 287.275 1.673 30 40 CDEB N#CCNC(=O)CN1CCCc2cc(F)c(F)cc21 65547530 ZWWSKZFLRNJQPM-UHFFFAOYSA-N 265.263 1.357 30 40 CDEB C=CCNC(=O)NC1CCN(CCc2ccncc2)CC1 69843034 AANIPNQLPLAJDS-UHFFFAOYSA-N 288.395 1.574 30 40 CDEB COCCN1CCN(C/C=C/c2ccc(C#N)cc2)CC1=O 97051937 FYRWWIRLKJUEGF-NSCUHMNNSA-N 299.374 1.362 30 40 CDEB C#CCNC(=O)N1CCC([C@@H](O)c2ccc(F)cc2)CC1 78714654 STLULBXQMJONNL-HNNXBMFYSA-N 290.338 1.914 30 40 CDEB C#CCNC(=O)Nc1ccnn1CCc1ccccc1 79104235 VNQADLYYAHNJTC-UHFFFAOYSA-N 268.320 1.881 30 40 CDEB C#CCSCCNC(=O)N1CCO[C@@](C)(CC)C1 188119950 PQJPFZRENPSAIP-ZDUSSCGKSA-N 270.398 1.563 30 40 CDEB Cn1ccnc1Cn1c(C#N)cc(N)c1N1CCCC1 225864686 XEHPKEBWKQGWAR-UHFFFAOYSA-N 270.340 1.324 30 40 CDEB CC(C)C[C@H](CN=C(N(C)C)N(C)C)N1CCOCC1 225545883 DMXXKJCNPWALQA-CQSZACIVSA-N 284.448 1.213 30 40 CDEB CC[C@H](/C(=N/O)c1ccccc1F)S(C)(=O)=O 96524572 FNXILFLLPSZFSC-IMTQZCPYSA-N 259.302 1.827 30 40 CDEB COCCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 48660311 GXWNXULSPKPYGP-UHFFFAOYSA-N 288.756 1.526 30 40 CDEB OC[C@H](O)COCCC(F)(F)C(F)(F)C(F)(F)F 1565659611 ACWNSINZHUAODA-YFKPBYRVSA-N 288.159 1.579 30 40 CDEB C=CCCC1(CC(C)C)C(=O)NC(=S)NC1=O 5454720 WMBZXTRMADNTIN-UHFFFAOYSA-N 254.355 1.516 30 40 CDEB C/C(=C\c1ccccc1)C1[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 5663415 FHSMNIZJJDQWEB-ILGUYDGLSA-N 279.299 1.642 30 40 CDEB CCOC(=O)/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16682085 VNQBKRBBVWCZAN-WDZFZDKYSA-N 282.212 1.464 30 40 CDEB N#Cc1cccnc1N1CCN(c2ccncn2)CC1 1155102631 AIIIKQKWBFLTOG-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB N#Cc1ccc(N2CCC[C@H](CO)C2)c([N+](=O)[O-])c1 12634003 UOYWWQRZFPDPPH-NSHDSACASA-N 261.281 1.675 30 40 CDEB Cc1cc(C)cc(-n2nnc3c(=O)n(CC#N)cnc32)c1 5057321 FSZSNMBGRCPUMG-UHFFFAOYSA-N 280.291 1.118 30 40 CDEB COc1ccc(/C(C)=N/NC(N)=S)cc1[N+](=O)[O-] 5370496 LIMQSBGTRGCVNA-WUXMJOGZSA-N 268.298 1.161 30 40 CDEB C/C(=N\O)c1noc(C)c1C(=O)Nc1nccs1 15884917 UCDGOPSUJOIWIC-WLRTZDKTSA-N 266.282 1.890 30 40 CDEB C[C@@H]1CCC2(OCCO2)[C@]2(C)C[C@@H](O)C(=O)C=C12 104281076 DWUNNTIVEWUSSB-OASPWFOLSA-N 252.310 1.426 30 40 CDEB C=C1C[C@@H](O)[C@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]2[C@H]1C[C@H]1O[C@]21C 104154578 VHMXKQUYGYSNAU-YSLGMTQASA-N 264.321 1.279 30 40 CDEB COCC/N=C1\Nc2ccccc2NC12CCNCC2 32918785 XXKOROQLGIVSHA-UHFFFAOYSA-N 274.368 1.691 30 40 CDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccs1)[C@H]1C=C[C@H]2C1 104527909 WRJJVHFPCWLLLT-SXUIBZRKSA-N 272.329 1.889 30 40 CDEB C#CCN1CCC(C(=O)N[C@@H]2CCOc3ccccc32)CC1 57137103 GNKKSHZXGWJUDY-MRXNPFEDSA-N 298.386 1.972 30 40 CDEB COc1ccc(C(=O)N(CC#N)C2CC2)cc1OC 57546813 IDFYVZRZLYFGEU-UHFFFAOYSA-N 260.293 1.832 30 40 CDEB Cn1cnn(CN(CCC#N)Cc2cccnc2)c1=S 12601692 CSUHEHJXZRGTRU-UHFFFAOYSA-N 288.380 1.719 30 40 CDEB Cn1cnnc1C1CCN(c2ncccc2C#N)CC1 58265935 FHDUCSDDAIGTEO-UHFFFAOYSA-N 268.324 1.466 30 40 CDEB C=CCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 3425277 WSXNYWAVLIRWMN-UHFFFAOYSA-N 254.293 1.261 30 40 CDEB CCOC(=O)C[n+]1c(N)sc2cc(OC)ccc21 61968204 FORIWHGBYKIPBT-UHFFFAOYSA-O 267.330 1.343 30 40 CDEB CCOCCN1CCN(c2ccc(C#N)cn2)C[C@H]1CC 69697970 SHUXZMSCUNAHJE-OAHLLOKOSA-N 288.395 1.890 30 40 CDEB Cc1nnc(N2CCC[C@H]2Cn2cccn2)c(C#N)c1C 69696866 WKLDOAJYTBBSIV-ZDUSSCGKSA-N 282.351 1.831 30 40 CDEB Cc1nn(CCC#N)c2nc(C(F)(F)F)nc(O)c12 4864082 MLKCQTXBHVVYMV-UHFFFAOYSA-N 271.202 1.773 30 40 CDEB C=CCNC(=O)c1cc(C)c(C)c(S(=O)(=O)NC)c1 8757000 RRUJVUMKQZWXJP-UHFFFAOYSA-N 282.365 1.127 30 40 CDEB C=C(Cl)COC(=O)c1ccc2c(c1)OCC(=O)N2 89893910 WWMWXYGBLSJVCC-UHFFFAOYSA-N 267.668 1.927 30 40 CDEB C=C(Br)CN1CCN([C@@H](C)COC)CC1 89901591 OMINBPDNDUAJSF-NSHDSACASA-N 277.206 1.548 30 40 CDEB CC1CCC(N(CC(=O)NCC#N)C[C@@H]2CCCO2)CC1 75834182 BLSMQOCEHCXUGG-NRXISQOPSA-N 293.411 1.686 30 40 CDEB COc1ccc(-n2nnnc2/C(=C/N(C)C)C(C)=O)cc1 35189723 BQSLXWJLMRTKPY-UKTHLTGXSA-N 287.323 1.162 30 40 CDEB CC1(C)OB(c2cnc(Cl)c([N+](=O)[O-])c2)OC1(C)C 199486904 CUGHXJSXZTYJEK-UHFFFAOYSA-N 284.508 1.942 30 40 CDEB N#CC1(c2ccc(NC(=O)CN3CCCC3=O)cc2)CC1 225885618 ILVQXWRBEQWEGX-UHFFFAOYSA-N 283.331 1.803 30 40 CDEB COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@H]2C=O)cc1 225635665 XPGLMNNWRCMFMV-QJPTWQEYSA-N 254.307 1.021 30 40 CDEB N#Cc1ccc(CN2CCN(Cc3ccncc3)CC2)o1 97376963 HGQQCQQSGNSHFS-UHFFFAOYSA-N 282.347 1.864 30 40 CDEB CN(CC(=O)Nc1ccccc1)C(=O)C(C)(C)C#N 49347559 QSHZJELZKPDPJD-UHFFFAOYSA-N 259.309 1.633 30 40 CDEB C[C@@H]1CCCN(/C(N)=N/C[C@@H]2CN3CCCC[C@H]3CO2)C1 253369448 CTDSHXSVVDPQQG-QLFBSQMISA-N 294.443 1.286 30 40 CDEB Cc1c(CN[C@H](C(N)=O)C(C)(C)C)cc(C#N)n1C 95945447 QPYZLMQXJQOHJY-GFCCVEGCSA-N 262.357 1.195 30 40 CDEB CCOc1cnc(B2OC(C)(C)C(C)(C)O2)cn1 169747517 MAEIIGLRQYXLMW-UHFFFAOYSA-N 250.107 1.175 30 40 CDEB in-vitro C=CCCC(=O)NC1CN(c2nnc(C)s2)C1 1888834035 RKKFWNSSRQBVOH-UHFFFAOYSA-N 252.343 1.118 30 40 CDEB COc1cc(/C=N/NC(=S)NC(C)C)cc(OC)c1O 3271172 CAIOCYHTEXGQHI-VGOFMYFVSA-N 297.380 1.616 30 40 CDEB COC(=O)c1ccc(-n2nnnc2SCC#N)cc1 5914956 GOVZDDPXXGKVKE-UHFFFAOYSA-N 275.293 1.065 30 40 CDEB C/C(=C\CN1C(=O)CN(C)C1=O)CC[C@@H]1OC1(C)C 16998170 RLEONGFJGDLVKD-HUYFXPKMSA-N 266.341 1.784 30 40 CDEB CC1=CC(=O)/C(=C/NC(=S)c2cccnc2)C(=O)O1 1637203 IGCLKYNNLCEVTQ-YFHOEESVSA-N 274.301 1.260 30 40 CDEB CC(C)(C)NC(=O)[C@H]1CCN(c2nccnc2C#N)C1 1889068360 UEHMZFGLBSQNTB-JTQLQIEISA-N 273.340 1.089 30 40 CDEB Cc1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)sc2=O)o1 20803262 RJCXUWQHNCLKLT-SNAWJCMRSA-N 279.273 1.300 30 40 CDEB CN(Cc1nnc2n1CCC2)C(=O)Nc1ccc(C#N)cc1 31660311 GVNDEMYBCZEAQT-UHFFFAOYSA-N 296.334 1.760 30 40 CDEB N/C(C[C@@H](O)COc1cccc2ccccc12)=N\O 4213923 UPZVYDSBLFNMLK-LLVKDONJSA-N 260.293 1.716 30 40 CDEB in-man C=CCn1c(C)nnc1SCC(=O)NC(=O)OCC 6909609 WTLGPPUMDRNMAT-UHFFFAOYSA-N 284.341 1.137 30 40 CDEB CC[C@@]1(C)NC(=O)N(/N=C/c2cccs2)C1=O 7987640 NAEJTCLQDKHWSM-LAPSENCUSA-N 251.311 1.803 30 40 CDEB C[C@H](NCC(=O)NC1(C#N)CCCCC1)C1CCOCC1 96492042 DVNIKIIETSAOPL-ZDUSSCGKSA-N 293.411 1.734 30 40 CDEB C=CCn1nnc(NC(=O)CSc2ccccc2)n1 10010779 YUXIQDRDVCSVQT-UHFFFAOYSA-N 275.337 1.590 30 40 CDEB N#Cc1cnc(N2CCN(CC(F)(F)F)CC2)cn1 70943181 GUYPKLOBSRVKLI-UHFFFAOYSA-N 271.246 1.033 30 40 CDEB C=CCO[C@H]1CO[C@@]2(CCCN(Cc3cnn(C)c3)C2)C1 107730504 CSQCQKJIYUVYIB-CVEARBPZSA-N 291.395 1.746 30 40 CDEB Cc1c(Cl)cccc1N/N=C1/C(=N)N(C)N=C1N 25174807 DGNUUFDFJXGCPF-QNZUYYNSSA-N 264.720 1.611 30 40 CDEB CC(=O)N/C(=N\c1nc(C)cc(C)n1)NC1CCCC1 2281803 MQKDTLGLALRBPA-UHFFFAOYSA-N 275.356 1.749 30 40 CDEB COCCN(CCC#N)S(=O)(=O)c1ccc(C)cc1 69322459 VATZMKCJMHMEFE-UHFFFAOYSA-N 282.365 1.546 30 40 CDEB N#Cc1ccc(Cn2nc3ccccn3c2=O)cc1 19426351 YEAOLYDQBWWBEB-UHFFFAOYSA-N 250.261 1.416 30 40 CDEB C#CCNC(=O)N1CCO[C@@H](CCc2ccccc2)C1 96013764 GKSKYEHLHOLDAV-HNNXBMFYSA-N 272.348 1.663 30 40 CDEB Cc1nnc(NC[C@H]2CCc3nnc(C)n3C2)c(C#N)c1C 71859572 STQQVJXWGJYPJP-GFCCVEGCSA-N 297.366 1.540 30 40 CDEB CC(=O)C1=C(O)C(=O)N(C[C@H](C)N)[C@@H]1c1ccccc1 19923434 IFQOYLLBCKHCKX-TVQRCGJNSA-N 274.320 1.318 30 40 CDEB CS[C@@H]1C(C(=O)C(C)(C)C)=C(CC(=O)O)C(=O)N1C 62716231 JDLLFDUUXXWZNS-GFCCVEGCSA-N 285.365 1.534 30 40 CDEB CCOC(=O)Cn1c(C#N)cc(Br)c1C 78405595 RFETZNZXQXJNRO-UHFFFAOYSA-N 271.114 1.994 30 40 CDEB CCO/C=N/c1c(C(N)=O)nnn1-c1ccccc1 72226801 GNGKRCSHXOUTAS-RIYZIHGNSA-N 259.269 1.063 30 40 CDEB N#C[C@@H](C(=O)N1CCCC1)c1cc(Cl)ncn1 225828801 FVBKURDMZKHGKL-MRVPVSSYSA-N 250.689 1.360 30 40 CDEB CC1(C)OB(c2cnc(C3CCNCC3)s2)OC1(C)C 198096451 ULYULENITZHNKJ-UHFFFAOYSA-N 294.229 1.909 30 40 CDEB C=CCN1CCC[C@]12CCCN(C(=O)[C@H]1CCCO1)C2 248179697 XSZMLNRZLFLXSI-ZBFHGGJFSA-N 278.396 1.808 30 40 CDEB CNC(=S)N/N=C/c1ccc(C)c([N+](=O)[O-])c1 361401 FHGSVTIIJQRPMM-WUXMJOGZSA-N 252.299 1.331 30 40 CDEB CCCN1CCN(CC(=O)Nc2cccc(C#N)c2)CC1 19846920 CLVXXVNNBNDLQG-UHFFFAOYSA-N 286.379 1.524 30 40 CDEB Cc1cccc(/C=N/NS(=O)(=O)c2ccccc2)n1 59474492 GLNXIVWYACKOGY-GXDHUFHOSA-N 275.333 1.702 30 40 CDEB COCCN1CCN(Cc2cccc(C#N)c2)CC1 54187731 IFDMXBAYEIAQNM-UHFFFAOYSA-N 259.353 1.322 30 40 CDEB C=C(C)CNC(=S)N1C[C@@H](C(N)=O)Oc2ccccc21 23216911 OECBGACBIGNUCR-LBPRGKRZSA-N 291.376 1.190 30 40 CDEB CCCc1nc(N=C(N)N)sc1C(=O)OCC 20374506 HHMWHIVIKCCNSL-UHFFFAOYSA-N 256.331 1.177 30 40 CDEB C#CCCOC(=O)c1ccc(N2CCCS2(=O)=O)cc1 48765615 NVZSPRVOMVCIGS-UHFFFAOYSA-N 293.344 1.407 30 40 CDEB C[C@H](Nc1ccc(C#N)cn1)C(=O)NC1CCCC1 49322168 AMVLHIQYHXZIBK-JTQLQIEISA-N 258.325 1.812 30 40 CDEB COC(=O)N1CCCN(c2ncccc2C#N)CC1 65884371 WQLCRVNICGSGNP-UHFFFAOYSA-N 260.297 1.232 30 40 CDEB C/N=C(/NCc1cc(C)no1)N1C[C@H](C)O[C@@H](C)C1 69814343 JJECBNDMNGPFLU-QWRGUYRKSA-N 266.345 1.168 30 40 CDEB CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 408732855 ZWSZVHVNBSLKCV-LBPRGKRZSA-N 290.279 1.398 30 40 CDEB N/C(=N\Cc1cccc(O)c1)NCCc1ccccn1 72272442 IZBMRIPGTWDVRU-UHFFFAOYSA-N 270.336 1.434 30 40 CDEB Cc1cccc2[nH]c(CN=C(N(C)C)N(C)C)nc12 97230344 DAJUZNCMEIENHQ-UHFFFAOYSA-N 259.357 1.851 30 40 CDEB COc1cc(F)c(S(=O)(=O)N[C@@H](C)C#N)cc1OC 89368607 XCFSKCBTLQNCPL-ZETCQYMHSA-N 288.300 1.033 30 40 CDEB CC(C)OCCS(=O)(=O)N(C)Cc1ccc(C#N)cc1 75093625 NTFREYDXRHGCIC-UHFFFAOYSA-N 296.392 1.745 30 40 CDEB COc1cc(OC)c([C@H](C#N)N2CCOCC2)cc1OC 37357201 HTWBFELKBXSSKJ-LBPRGKRZSA-N 292.335 1.609 30 40 CDEB COC(=O)[C@H]1[C@H](O)CCCN1Cc1ccc(F)cc1C#N 189608705 CPYRVTHSBVZOMX-ZIAGYGMSSA-N 292.310 1.196 30 40 CDEB COC(=O)C[C@H](C)N1CCN(c2ccc(C#N)cn2)CC1 80690282 RUFHXBGPQOYMCQ-LBPRGKRZSA-N 288.351 1.027 30 40 CDEB N/C(=N\Cc1ccco1)Nc1ncccc1[N+](=O)[O-] 225241384 GRLIPNUKTYBXJH-UHFFFAOYSA-N 261.241 1.510 30 40 CDEB C[C@@H]1[C@@H](/N=C(/N)N2CCOCC2)C[C@H]1c1ccccc1 97228179 XVNHBOJDWQVQAZ-CFVMTHIKSA-N 273.380 1.826 30 40 CDEB CC#CCN1CCN(C2C[C@@H]3CC[C@H](C2)N3C)CC1 96499749 CPRQWORSYMTNTE-XYPWUTKMSA-N 261.413 1.253 30 40 CDEB C=CCCS(=O)(=O)Nc1cccc(-n2cnnc2C)c1 96489336 ASCTZPCWMXECCQ-UHFFFAOYSA-N 292.364 1.894 30 40 CDEB CN(C)c1ncnc2c1CN(c1ccc(C#N)cn1)CC2 97201983 AJNXLPXCDPHGFF-UHFFFAOYSA-N 280.335 1.372 30 40 CDEB CCOC[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O 242495903 GRZGBTZSNHDTCU-MGPQQGTHSA-N 297.351 1.883 30 40 CDEB N#Cc1cccc(NC(=O)NC[C@H](O)COCC2CC2)c1 58223648 IPNRWWIWIJYFMP-AWEZNQCLSA-N 289.335 1.467 30 40 CDEB C=CC/N=C(\NCC=C)NCc1nc([C@@H](C)OCC)no1 72745282 FTPXXXFMAKBYQJ-LLVKDONJSA-N 293.371 1.574 30 40 CDEB C=CCNC(=O)Nc1c[nH]c2cc(OC)ccc2c1=O 13566007 NKMBNQCIGTWZKN-UHFFFAOYSA-N 273.292 1.844 30 40 CDEB CC1=NOC(=O)/C1=C\c1ccc(N2CCOCC2)cc1 16161083 TWEAUWBVAUHVBU-UVTDQMKNSA-N 272.304 1.839 30 40 CDEB Cc1nnc(NC[C@@H](C(C)C)N(C)C)c(C#N)c1C 32769927 PLBXQPYTLRPWPS-ZDUSSCGKSA-N 261.373 1.963 30 40 CDEB CCOC(=O)C1CCN(c2cc(C#N)ccn2)CC1 20230914 IAIJZMCYSMAKQF-UHFFFAOYSA-N 259.309 1.733 30 40 CDEB CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc2c(c1)OCO2 55724 VRYYUJZVEANMOM-CYBMUJFWSA-N 290.344 1.797 30 40 CDEB CCC(CC)NC(=O)CO/N=C(\N)c1cccs1 40466387 CAZPSKOMXJDPFT-UHFFFAOYSA-N 269.370 1.690 30 40 CDEB CS(=O)(=O)O[C@@H]1CCCS(=O)(=O)c2ccccc21 1699079 RSHJEASWIFOCOQ-SNVBAGLBSA-N 290.362 1.271 30 40 CDEB C[C@]1(c2ccc(F)cc2F)NC(=O)N(CC#N)C1=O 40538756 DLPJXADGQFZJGZ-GFCCVEGCSA-N 265.219 1.255 30 40 CDEB CNC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N 46062415 QKWKYKOGMRXDFJ-UHFFFAOYSA-N 298.350 1.188 30 40 CDEB NC(=S)N/N=C\c1nc2cc(Cl)ccc2[nH]1 104104344 LIRDWOLOCLYALM-QCDXTXTGSA-N 253.718 1.383 30 40 CDEB C=CCCOCC(=O)NCc1c(C)cc(C)[nH]c1=O 75123842 HRNUNKZOYXDFSL-UHFFFAOYSA-N 264.325 1.201 30 40 CDEB C[C@@H](C(=O)N1CCc2ccccc21)[N+]12CCN(CC1)CC2 13129701 QGUPMVNGNLJFQN-AWEZNQCLSA-N 286.399 1.110 30 40 CDEB C[C@H]1CN/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1 3885678 LMYFRCQGICGKPW-VIFPVBQESA-N 299.421 1.649 30 40 CDEB CO/N=C/Cc1nccc2c1cnc1c(C#N)cnn12 4041026 HYIHKNPXMVAROP-BLLMUTORSA-N 266.264 1.324 30 40 CDEB O=C1N[C@H]2CCCC[C@H]2N/C1=C\C(=O)c1cccs1 22115305 WVBJXHAAPPRMLS-ITYVAHBBSA-N 276.361 1.845 30 40 CDEB COc1ccc(/C(C)=N/N=C2\NC(=O)CS2)cc1 5369905 TYBRMYPGUSLXQJ-RIYZIHGNSA-N 263.322 1.638 30 40 CDEB CCOC(=O)[C@@H]1C(=O)O[C@]2(CCOC(C)(C)C2)[C@H]1C#N 4725818 LHLUYJVQNYEOKY-RBZYPMLTSA-N 281.308 1.190 30 40 CDEB C/C(=N\Nc1ccc2nncn2n1)c1ccc(O)cc1O 4936503 UEJHCVXMDLTDGW-OVCLIPMQSA-N 284.279 1.372 30 40 CDEB C=CCN1CCN(C(=O)[C@@]2(C)CC2(Cl)Cl)CC1 20314622 JLYVAVNFBVRRIM-LLVKDONJSA-N 277.195 1.901 30 40 CDEB CC(=O)/C(=C1\CCCN1)S(=O)(=O)c1ccccc1F 67340861 GVIRQXDXCAAMBB-QBFSEMIESA-N 283.324 1.783 30 40 CDEB N#Cc1cnc(Sc2nnc3n2CCCCC3)cn1 71179384 AXZHKEHIURRSKA-UHFFFAOYSA-N 272.337 1.817 30 40 CDEB O=S(=O)(C[C@@H]1CCCCO1)/N=C(\O)c1cccs1 71892462 ZVCXLALMHJRUNB-VIFPVBQESA-N 289.378 1.952 30 40 CDEB CCCN(CCO)C(=O)Nc1ccc(CC#N)cc1 71901792 ZEORIGYCFCYJGT-UHFFFAOYSA-N 261.325 1.989 30 40 CDEB C#CCN1CCC[C@H]1COC(=O)c1cncc(C)c1 95440709 GVKJWUGLKUJWPY-AWEZNQCLSA-N 258.321 1.644 30 40 CDEB CCSCC/C(O)=N/S(=O)(=O)c1cnn(C)c1 48520048 AHEAUYQQDMZVNP-UHFFFAOYSA-N 277.371 1.209 30 40 CDEB CN(C)[C@H](CN/C(N)=N/C[C@H]1CCCO1)c1cccs1 58159547 RFFOLGYTPFHSQQ-VXGBXAGGSA-N 296.440 1.434 30 40 CDEB C=CCNc1nc(C(=O)O[C@@H]2C[C@@H](C)OC2=O)cs1 25527084 ZHQORRLQUFARHB-VXNVDRBHSA-N 282.321 1.602 30 40 CDEB C=CCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 6312926 HIAUMCMNVWBWQT-UHFFFAOYSA-N 294.376 1.387 30 40 CDEB C=CCNC(=O)[C@H](C)Cn1nc([N+](=O)[O-])cc1C 2788422 NREFHNDEUHBQOU-MRVPVSSYSA-N 252.274 1.038 30 40 CDEB CN(C)/C=C(/C(=O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 12338636 NCZCFUMKWKEQJH-FLIBITNWSA-N 298.320 1.225 30 40 CDEB COc1ccc(C(=O)/N=C2/NC(=O)[C@@H](C)S2)cc1 1295498 QBNCZNLPTRHKPC-SSDOTTSWSA-N 264.306 1.443 30 40 CDEB Cc1nnc(COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)o1 24956510 RLZARNSDJUCWIP-SECBINFHSA-N 287.275 1.760 30 40 CDEB C#CCN1CCN(Cc2ccc(OC)c(OC)c2)CC1 57993766 QSJBVUYKGNGLKE-UHFFFAOYSA-N 274.364 1.455 30 40 CDEB CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1cccc(C#N)c1 3321241 UXCYIIZGNVIUBN-CABZTGNLSA-N 274.324 1.580 30 40 CDEB CC(C)[C@@H](C#N)NC(=O)c1ccc2c(c1)OCCO2 70979729 HMAQAFKCFCJUMI-LLVKDONJSA-N 260.293 1.736 30 40 CDEB C=C(Cl)CN1C(=O)c2ccccc2S1(=O)=O 9154939 JMQNVHXSIPMVHO-UHFFFAOYSA-N 257.698 1.584 30 40 CDEB C#CC[C@H](NC(=O)[C@@H]1C[C@H](C)CC(C)(C)C1)C(N)=O 96002158 KUVPNFYOUITUQM-TUAOUCFPSA-N 264.369 1.442 30 40 CDEB C[C@H]1CO[C@H](C)CN1C(=O)CN(C)c1ccc(C#N)cn1 71829234 CBSJMMRUNGKJKQ-NWDGAFQWSA-N 288.351 1.025 30 40 CDEB CCc1nn(Cc2nnc(C3CC3)o2)c(=O)c(C#N)c1CC 71893982 JJMOKILKAXNZLH-UHFFFAOYSA-N 299.334 1.548 30 40 CDEB C/N=C(/NCc1ccc(Cl)nc1)NCc1ccccn1 75583274 DHPCZMJNDQHDBJ-UHFFFAOYSA-N 289.770 1.995 30 40 CDEB C=CCn1ccn(-c2ccc(C)c(F)c2)c(=O)c1=O 22726085 HQKIKXMBQXSUPZ-UHFFFAOYSA-N 260.268 1.633 30 40 CDEB N#C[C@H]1COCCN1C(=O)[C@@H]1CCCc2ccccc21 98013574 WTMQBJANSCVEID-DZGCQCFKSA-N 270.332 1.857 30 40 CDEB COc1ccccc1C(=O)ON=C1CCN(C(C)=O)CC1 408605613 GFEBOEVTKNBQDI-UHFFFAOYSA-N 290.319 1.850 30 40 CDEB Cc1ncccc1N=C(O)c1cn(CC2(C)COC2)nn1 329767829 DHEVWCIHOZUVDI-UHFFFAOYSA-N 287.323 1.654 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O 225656736 GVRNVDHOBMXLIR-GRYCIOLGSA-N 283.736 1.559 30 40 CDEB CC/N=C(/NCCC1CCN(C(C)=O)CC1)NCC(C)C 195546199 XKXIYUNXPGBNQR-UHFFFAOYSA-N 296.459 1.846 30 40 CDEB C=CCO[C@@H]1CO[C@]2(CCCN(Cc3cnn(C)c3)C2)C1 96048197 CSQCQKJIYUVYIB-JKSUJKDBSA-N 291.395 1.746 30 40 CDEB CCCNc1nn(-c2ccc(OC)cc2)nc1C#N 256047362 MCBBHEJSSWIHER-UHFFFAOYSA-N 257.297 1.969 30 40 CDEB O=C(/N=C/NC(=O)c1cccnc1)c1cccnc1 5676419 SAARKCRSHRQDAS-UHFFFAOYSA-N 254.249 1.075 30 40 CDEB C=CCNC(=S)Nc1ccc(C(=O)N(C)C)cc1 14569350 JVNAQCIBDMIIHV-UHFFFAOYSA-N 263.366 1.861 30 40 CDEB Cc1nnc2ccc(N/N=C/c3ccc(O)cc3O)nn12 4717967 KEVPLRTUVOMMSG-VGOFMYFVSA-N 284.279 1.290 30 40 CDEB CCOC(=O)c1cnc2c(cnn2C)c1NCCC#N 20390271 RLBNZUAXUPKJBH-UHFFFAOYSA-N 273.296 1.471 30 40 CDEB N#Cc1c2c(c(N)oc1=O)[C@H](c1ccccc1)CC(=O)N2 1643083 PEUSHLRJQDYQSJ-VIFPVBQESA-N 281.271 1.568 30 40 CDEB CC(C)OC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 52134933 HDCHFETVPOTTDV-UHFFFAOYSA-N 270.292 1.891 30 40 CDEB C=CCN1C(=O)[C@H]2C=C[C@H]1[C@@H]1C=C[C@@H]2N(CC=C)C1=O 101035934 IQPMSBMOVAHCIJ-XUXIUFHCSA-N 270.332 1.138 30 40 CDEB N#Cc1ccc(N(CCO)CCCO)cc1Cl 81005372 DAQTUGABMAVKPE-UHFFFAOYSA-N 254.717 1.393 30 40 CDEB N#Cc1ccc(CNC(=O)C(=O)Nc2ccccc2)cc1 41557694 INCNYLFPFXXTGT-UHFFFAOYSA-N 279.299 1.813 30 40 CDEB CN(CC(=O)NC1CC1)c1c(F)cc(C#N)cc1F 58009833 RIIYPTFLHXALMX-UHFFFAOYSA-N 265.263 1.551 30 40 CDEB C=CC/N=C(\N)NC[C@H]1CCN(C)c2ccccc21 58245912 DIHFJSJSGDATKQ-GFCCVEGCSA-N 258.369 1.700 30 40 CDEB C=CCNCc1cccc(OC)c1OCC(=O)O 62716944 IYJDDVCKHBQVTQ-UHFFFAOYSA-N 251.282 1.434 30 40 CDEB C=CCCC(=O)N(CC(=O)OCC)C[C@@H]1CCCO1 89983730 RQTSXONLKHEULI-LBPRGKRZSA-N 269.341 1.523 30 40 CDEB Cc1nnc2n1C[C@@H](NC(=O)C1(C#N)CCCC1)CC2 97198070 QJKATEIATHPRIX-NSHDSACASA-N 273.340 1.102 30 40 CDEB COCCOCC(=O)Nc1cc(C#N)ccc1Cl 88227626 ZLXIHCWLAAGKQZ-UHFFFAOYSA-N 268.700 1.813 30 40 CDEB Cn1cc(S(=O)(=O)Nc2cc(Cl)ccc2C#N)cn1 86114199 BNMONIWDOFBMRV-UHFFFAOYSA-N 296.739 1.746 30 40 CDEB CCOC(=O)C#Cc1cccc(C#CC(=O)OCC)c1 1564252 RZFLPKWJWSIJBL-UHFFFAOYSA-N 270.284 1.516 30 40 CDEB biogenic O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(F)cc1 409405845 IHHUVIFUHONWBK-AUZPSNTRSA-N 284.290 1.967 30 40 CDEB N#Cc1ccn2c(I)cnc2c1 89202113 CQQUPKYPOMYSBB-UHFFFAOYSA-N 269.045 1.811 30 40 CDEB C=CCNC(=O)CN[C@@]1(CO)C[C@H](C)CC(C)(C)C1 80900749 SECGSXDOASSEHK-DOMZBBRYSA-N 268.401 1.456 30 40 CDEB CS(=O)(=O)c1ccc(-c2cncc(C(=O)NO)c2)cc1 226078050 FZAFHYMUFRRPSD-UHFFFAOYSA-N 292.316 1.271 30 40 CDEB COc1cc(COC[C@@H]2CO2)cc(OC)c1OC 95096137 NSIWNVNJCXVLSL-SNVBAGLBSA-N 254.282 1.628 30 40 CDEB C=CC/N=C(\N)NC[C@H](c1cccs1)N(C)C 58157811 XZCZZIACKGIBDV-SNVBAGLBSA-N 252.387 1.441 30 40 CDEB N#C[C@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CCO1 83421914 QZHKWWLQFSJKHX-VIFPVBQESA-N 295.682 1.613 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@]3(O)CCC(=O)[C@]3(C)C[C@@H]12 5520631 JPWMRQZYTCWJHW-LVZBKJTGSA-N 264.321 1.614 30 40 CDEB COC(=O)/C(C#N)=N\Nc1cc([N+](=O)[O-])ccc1OC 12371136 QKDTWEGKBWSMLI-ZROIWOOFSA-N 278.224 1.068 30 40 CDEB C=CCCC(=O)NC[C@H]1CCCN1c1ncccn1 618256138 DKSOUQHARJOOJE-GFCCVEGCSA-N 260.341 1.528 30 40 CDEB COc1cccc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 29750217 ODPORKOIZXDFTQ-UHFFFAOYSA-N 297.314 1.273 30 40 CDEB C=CCn1c(=N)c(C#N)cc2c(=O)n3cccc(C)c3nc21 100627436 FTOJXGVLWXBTHD-UHFFFAOYSA-N 291.314 1.495 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C[C@H](O)[C@H](O)[C@@]3(C)C[C@H]12 6481535 ZFCRHGITKWEXDY-GDPGEXMMSA-N 266.337 1.262 30 40 CDEB biogenic,in-vitro C[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 101359604 IUJJKQHHRIGGGK-AZQPONJRSA-N 294.310 1.781 30 40 CDEB Oc1ccc(/C=N\NC(=S)Nc2cccnc2)nc1 56645616 AIOMOJQIZSJNIB-CHHVJCJISA-N 273.321 1.503 30 40 CDEB CC1=NN(C(N)=S)C(=O)/C1=N/Nc1cccc(C)c1C 100527510 IGIYQIMKJPJQQW-LFIBNONCSA-N 289.364 1.533 30 40 CDEB CC[C@H](C)[C@H](/N=C\c1c(CO)cnc(C)c1O)C(=O)O 111474396 PCZJHAUMLMSSGY-SJJVNXLSSA-N 280.324 1.506 30 40 CDEB CN(CCC#N)c1ccc(/C=N/NC(N)=S)cc1 3263496 JCGJYSYMVNVSFF-OQLLNIDSSA-N 261.354 1.204 30 40 CDEB CCCSc1nnc2n(/N=C/c3ccco3)cnn12 3664351 ZUBNKIRAAPAERT-KPKJPENVSA-N 276.325 1.903 30 40 CDEB CSc1ccc(/C=N/Nc2[nH]c(=O)nnc2C)cc1 3947268 FWXXWAZMLAJQFH-NTUHNPAUSA-N 275.337 1.641 30 40 CDEB CNC(=O)O/N=C(/C)c1ccc(OC)cc1OC 4105279 RPERJYZZFNPURX-ZSOIEALJSA-N 252.270 1.784 30 40 CDEB COc1ccc2oc(=O)c(/C(C)=N/NC(N)=S)cc2c1 13739390 NQHNCRSHCPJZQL-VIZOYTHASA-N 291.332 1.359 30 40 CDEB N#Cc1cccc(OCC(=O)NC2(C#N)CCCC2)c1 6589562 XAFSBSCIJPXMDX-UHFFFAOYSA-N 269.304 1.890 30 40 CDEB CC(C)(C)c1nnnn1CC(=O)N(CC#N)c1ccccc1 69807630 BAZQSBAZJWJSER-UHFFFAOYSA-N 298.350 1.527 30 40 CDEB C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1CC#N 71897326 UQMZSDYPWVPORQ-PHIMTYICSA-N 253.346 1.840 30 40 CDEB C=CCNC(=O)NC[C@@H]1COC2(CCC(C)CC2)O1 95990417 UITPGNVKOVMYHF-MBHSVXNSSA-N 268.357 1.793 30 40 CDEB C#CCNC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 68005677 LUCYUMJUZWHMDA-SNVBAGLBSA-N 252.314 1.135 30 40 CDEB C#CCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 48224042 SNSXKAZSPRHZCX-JTQLQIEISA-N 276.723 1.442 30 40 CDEB N#Cc1cc(N)c(Br)n1C[C@@H]1CCCO1 225889417 MANBFAACAYHGSL-QMMMGPOBSA-N 270.130 1.883 30 40 CDEB C=CCNC(=O)C1CCN(Cc2cccnc2)CC1 199424376 SVFWHPBZQJUZDI-UHFFFAOYSA-N 259.353 1.596 30 40 CDEB N#Cc1ccccc1Cn1nc(-c2cccnc2)oc1=O 13565810 AWIYWTVJJAQEPC-UHFFFAOYSA-N 278.271 1.818 30 40 CDEB C=CCN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 10888612 BJXJYJAXICQHKL-CQSZACIVSA-N 274.276 1.368 30 40 CDEB NC1=C(Br)C(=O)c2ncccc2C1=O 1868226 XZBBOHUCBTXJQY-UHFFFAOYSA-N 253.055 1.026 30 40 CDEB C#CCOC(=O)NC(=O)c1cc(Cl)cnc1Cl 2559314 KBAUXZZCUWBBMZ-UHFFFAOYSA-N 273.075 1.888 30 40 CDEB COC1(OC)[C@@H](C#N)[C@H](c2ccco2)C1(OC)OC 340838 SYHIVKLQRICYOM-GXSJLCMTSA-N 267.281 1.495 30 40 CDEB O=C(/N=C1\NCCS1)[C@H]1COc2ccccc2O1 2617644 RCGKHZRANBZCKL-SNVBAGLBSA-N 264.306 1.045 30 40 CDEB C=CCNC(=O)c1ccn(Cn2nc(C)c(Cl)c2C)n1 28234035 JRIYUMAZZFLAOS-UHFFFAOYSA-N 293.758 1.771 30 40 CDEB N#CCOC(=O)CCCNC(=O)c1ccc(F)cc1F 22444236 HKGMZSPFLNZUNC-UHFFFAOYSA-N 282.246 1.542 30 40 CDEB C#CCNC(=O)NCCc1csc(N2CCCC2)n1 96431271 CPXCDWFWZVNEAK-UHFFFAOYSA-N 278.381 1.218 30 40 CDEB C#CCSc1nnnn1-c1cc(C)ccc1OC 3359424 VACANBAFHJZKGW-UHFFFAOYSA-N 260.322 1.705 30 40 CDEB C#CCNC(=O)NCc1cnn(-c2ccccc2)c1 12996415 JPOWRWKFNUTMQR-UHFFFAOYSA-N 254.293 1.305 30 40 CDEB CCOc1ccc(/C=N/N2CCN(C)CC2)c(O)c1 4925091 GFYDBSQLMKSQOF-RVDMUPIBSA-N 263.341 1.372 30 40 CDEB N#Cc1cnc(N2CCN(Cc3ccccc3)CC2)nc1N 19796907 RYWPDNOVDUDRPL-UHFFFAOYSA-N 294.362 1.253 30 40 CDEB CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cccc(C#N)c1 71814028 HYIHUKRDFZRQJL-ZDUSSCGKSA-N 271.320 1.251 30 40 CDEB C#CCN(CC#C)C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 75398204 PDBMEXALGOPBAD-ZDUSSCGKSA-N 290.363 1.338 30 40 CDEB CSC[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1C 77392781 BKPJAXXHKPGHAP-SNVBAGLBSA-N 284.406 1.897 30 40 CDEB CC1(C)C(C(=O)N[C@@H](C#N)[C@H]2CCOC2)C1(C)C 95962882 YVPLWJYVHGBFIZ-UWVGGRQHSA-N 250.342 1.713 30 40 CDEB COC(=O)c1ccc(/C=N\N2C(=O)CSC2=S)cc1 33447845 ISALZAJMQISURN-MLPAPPSSSA-N 294.357 1.667 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C1(C#N)C#N 218355129 UCFZAHLAQOZEMF-VXGBXAGGSA-N 278.308 1.760 30 40 CDEB CCOC[C@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218411448 VXUOCSCKCWWYRI-HZSPNIEDSA-N 297.351 1.883 30 40 CDEB C[C@@H](Sc1ncn[nH]1)C(=O)N(C)C1(C#N)CCCCC1 9503513 DWACTBYDRZCZGL-SNVBAGLBSA-N 293.396 1.970 30 40 CDEB N#Cc1ccc(N)cc1S(=O)(=O)N1CCCCC1 223702604 MIQKATDMGLMBEE-UHFFFAOYSA-N 265.338 1.315 30 40 CDEB C#C[C@]1(O)CCCC[C@@H]1NCCc1ccc2c(c1)OCO2 226097634 IGQCKBRLYDNLOL-IRXDYDNUSA-N 287.359 1.854 30 40 CDEB CCNC(=O)CCCC(=O)[C@H](C#N)c1ccccn1 96441823 QZCKNTHLEPDCFX-LLVKDONJSA-N 259.309 1.564 30 40 CDEB CCCCCCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 95902466 IDRUVEWEPXUION-UHFFFAOYSA-N 278.356 1.473 30 40 CDEB C=CCNC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 244055485 TVQMKRKDAWGXLZ-UHFFFAOYSA-N 296.392 1.372 30 40 CDEB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C(=O)O)cc1 252514060 AZPGEQBGEKJDGS-NTZNESFSSA-N 279.317 1.100 30 40 CDEB O=C1Nc2ccc(Br)cc2/C1=N/n1cnnc1 3209389 FUYVDOXVEZAPHU-UHFFFAOYSA-N 292.096 1.245 30 40 CDEB N#Cc1ccccc1CSCCN1C(=O)CNC1=S 12863354 JBAZGDYDXFXVQY-UHFFFAOYSA-N 291.401 1.508 30 40 CDEB C=CCN(CC(=O)O)S(=O)(=O)c1cc(C)ccc1OC 92463935 NZKJKUGHDHASBY-UHFFFAOYSA-N 299.348 1.265 30 40 CDEB N#Cc1ccc(NCCNC(=O)c2ccncc2)nc1 32828151 SIRCLWZPJNTRCC-UHFFFAOYSA-N 267.292 1.190 30 40 CDEB C[C@@]12OC[C@@]3(C#N)C(=NC(=N)[C@@]3(C#N)[C@H]1c1ccccc1)O2 102926626 IJWFFWMPFKANER-VCOSZWKGSA-N 292.298 1.956 30 40 CDEB CC(=O)NC(=N/N=C(\C)c1cccs1)NC(C)=O 12340508 SZYYITBVWVFHAO-VGOFMYFVSA-N 266.326 1.100 30 40 CDEB Cc1ccc(S(=O)(=O)O[C@@H]2C[N+]3(C)CCC2CC3)cc1 1834253 BPUSYCAGXQEXCT-OGVSOVDVSA-N 296.412 1.939 30 40 CDEB CCO[C@@H](C)/C(O)=N/S(=O)(=O)c1cccc(OC)c1 58187719 BOLFQNAHKIORAI-VIFPVBQESA-N 287.337 1.765 30 40 CDEB C=CCNC(=O)COCC(=O)Nc1ccc(C)cc1 13844814 FCYRFWRWGXWAOT-UHFFFAOYSA-N 262.309 1.252 30 40 CDEB C=CCc1cccc(/C=N/Nc2nnc(S)[nH]2)c1O 6856328 RMCLGNZCZQSKRT-NTUHNPAUSA-N 275.337 1.974 30 40 CDEB N#Cc1cccc(NC(=O)CSc2ncn[nH]2)c1 4933172 AGOOSKTYKZXRNE-UHFFFAOYSA-N 259.294 1.407 30 40 CDEB Cc1nn(CCOc2ccccc2F)c(=O)c(C#N)c1C 7384462 HXZQKNNEMKUYCS-UHFFFAOYSA-N 287.294 1.950 30 40 CDEB COc1nc(C)c(B2OC(C)(C)C(C)(C)O2)c(C)n1 306975450 YNQKXYKUPRDRKY-UHFFFAOYSA-N 264.134 1.401 30 40 CDEB CCOCCC/N=C(/NCCCOC(C)C)NC1CC1 89986752 CLCVPASFVVHYCJ-UHFFFAOYSA-N 285.432 1.926 30 40 CDEB Cc1csc(NC(=O)NCC2CCN(CC#N)CC2)n1 84268628 ROFNQVLITILWNI-UHFFFAOYSA-N 293.396 1.809 30 40 CDEB Cc1ccn(Cc2cccc(C(N)=O)c2)c(=O)c1C#N 97114971 QJMIGLFBCJNGAV-UHFFFAOYSA-N 267.288 1.176 30 40 CDEB N#Cc1ccc(C(=O)OCC(=O)N2CCCC2)c(F)c1 409208178 BQEPTBDFSJGXAC-UHFFFAOYSA-N 276.267 1.477 30 40 CDEB C[C@@H](CNC(=O)C1(C#N)CCCCC1)N1CCOC[C@H]1C 79002036 GPKLJTLVPADMLG-UONOGXRCSA-N 293.411 1.686 30 40 CDEB CCCCNc1nnc([C@H](C#N)NC(C)=O)s1 72238757 FZCZPFWGHCYQJS-QMMMGPOBSA-N 253.331 1.451 30 40 CDEB C[C@@H](/C(=N/O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 96524485 ZIABITYANTYEFC-UKMFXHQASA-N 272.282 1.206 30 40 CDEB CC/N=C(/NCC)NC[C@@H]1CCCN(c2ncccn2)C1 93882618 GOUGFMKNEVWAFF-ZDUSSCGKSA-N 290.415 1.268 30 40 CDEB CC#CCNC(=O)N1CCC[C@@H](C2(C)OCCO2)C1 96010088 JRZHOKICQYIWTI-GFCCVEGCSA-N 266.341 1.194 30 40 CDEB CN(CCC(=O)O)Cc1ccc2c(c1/C=N/O)OCO2 95470425 SALRIKPVYBGPPF-MKMNVTDBSA-N 280.280 1.130 30 40 CDEB C=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccncc3)CCN2C1 96183248 DQQPFZGULIYSMJ-LSDHHAIUSA-N 287.363 1.183 30 40 CDEB C=CCO[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12 96042357 KMBCGGRNDKRVLU-UPJWGTAASA-N 261.325 1.415 30 40 CDEB COC(=O)[C@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N 255189224 OMSSIXJBBGLLDY-RISCZKNCSA-N 251.245 1.500 30 40 CDEB C[C@H](NCC(=O)N[C@@](C)(C#N)C1CC1)[C@H](C)n1cccn1 69774902 ZKVCBISWIXZPEE-HUBLWGQQSA-N 289.383 1.231 30 40 CDEB C=CCCN1CCC[C@H](NS(=O)(=O)C2CC2)C1 1889111420 YLQCDRFCKNQFOQ-NSHDSACASA-N 258.387 1.109 30 40 CDEB CC1=CC(=O)CC(CO)=CCC(C)(C)C(=O)[C@H](O)C1 1772591268 PZFKXSCUORIDQC-CYBMUJFWSA-N 266.337 1.561 30 40 CDEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(O)cc2O)nc1 16385598 VMBSMRLYXJOQEZ-NSIKDUERSA-N 274.236 1.847 30 40 CDEB CCCCN[C@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258640 YPKPSDJIJABOPN-CYBMUJFWSA-N 289.335 1.730 30 40 CDEB Cc1ccc(C#N)c(N2CCC[C@@H](NC(=O)C3CC3)C2)n1 1058097103 IVKQDQZJCPCGNG-CQSZACIVSA-N 284.363 1.757 30 40 CDEB Cc1nnc(NCC(=O)NCc2ccccc2)c(C#N)c1C 29621217 XEFMIYAVMCYETG-UHFFFAOYSA-N 295.346 1.693 30 40 CDEB COC(=O)N1C=C[C@H]2C=C(C)[C@H]1C(C#N)(C#N)C2(C#N)C#N 101042505 FBEDOTSJJNZCON-RYUDHWBXSA-N 293.286 1.594 30 40 CDEB CCOc1cc(C#N)ccc1OCC(=O)Nc1ncn[nH]1 23141608 JXEYJNHUMAJAEC-UHFFFAOYSA-N 287.279 1.093 30 40 CDEB C#CCNC(=O)c1cc(C(C)C)nc2c1c(C)nn2C 26262568 CWTPOFABJLENKA-UHFFFAOYSA-N 270.336 1.763 30 40 CDEB CCOC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 20135144 FPFASLZXXKZGRW-UHFFFAOYSA-N 274.324 1.419 30 40 CDEB C[C@@H](CC#N)NC(=O)c1cc(=O)c2ccccc2o1 58357111 GHCAZUKMZQEBHA-VIFPVBQESA-N 256.261 1.825 30 40 CDEB Fc1ccc(-c2ccc(/C=N/N=c3nn[nH][nH]3)o2)c(F)c1 408975168 ISDVELFJCRYQCK-GIDUJCDVSA-N 290.233 1.606 30 40 CDEB COc1c(B2OC(C)(C)C(C)(C)O2)ccnc1F 306235094 NCKNLZMVHKITGV-UHFFFAOYSA-N 253.082 1.529 30 40 CDEB COc1ccc(C#N)cc1Cn1cccc(C#N)c1=O 92313489 CQJKFCJZSOXFIH-UHFFFAOYSA-N 265.272 1.649 30 40 CDEB Cn1cc(CN2CCN([C@H](C#N)c3ccccc3)CC2)cn1 89755757 NMRSKRQPSPKYLD-QGZVFWFLSA-N 295.390 1.803 30 40 CDEB C#Cc1cccc(NCC(=O)N2C[C@H](C)O[C@@H](C)C2)c1 72271155 RPGZHSPYZVSFEF-STQMWFEESA-N 272.348 1.716 30 40 CDEB CC(=O)C1=C(O)C(=O)O[C@H]1c1cccc([N+](=O)[O-])c1 36611419 BJFSSBYXYIEXQC-NSHDSACASA-N 263.205 1.594 30 40 CDEB CN(C)c1ccnc(N/C(O)=N/CC(F)(F)C(F)F)n1 330033107 WIXZCZBVSXAGJU-UHFFFAOYSA-N 295.240 1.769 30 40 CDEB N#Cc1ccc(N2CCS(=O)CC2)c([N+](=O)[O-])c1 69587064 POJUFFFLLPJZNF-UHFFFAOYSA-N 265.294 1.035 30 40 CDEB Cn1cnnc1Sc1ccc(C#N)cc1[N+](=O)[O-] 5943480 HBGDVMIENPOHTN-UHFFFAOYSA-N 261.266 1.746 30 40 CDEB COc1c2c(cc3c1[C@H](C#CCCO)N(C)CC3)OCO2 20113309 NTJMFQCLOOGHPJ-LBPRGKRZSA-N 289.331 1.339 30 40 CDEB biogenic CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1ccc(F)cc1 77820 HZNXLQZLLPVEPR-LLVKDONJSA-N 265.240 1.060 30 40 CDEB COCCN1CN(CCS)Cn2c1nc1ccccc12 9262904 NBQSREPKTIJSHK-UHFFFAOYSA-N 292.408 1.650 30 40 CDEB Cc1c(C(=O)OC(C)C)cnc2nc(SCC#N)nn12 9926667 NWHGYQMOQCIWFM-UHFFFAOYSA-N 291.336 1.614 30 40 CDEB O=C(ON1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccccc1 104748594 JSEFVUUIOGJXRK-ZDEQEGDKSA-N 285.299 1.790 30 40 CDEB C=CCNC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1 12409680 HWJWZIDYVGEAST-UHFFFAOYSA-N 289.291 1.670 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@@H](C)C1CC1 58064259 HKDZIZYVXJVPQT-SMDDNHRTSA-N 251.374 1.771 30 40 CDEB COc1ccc(OC)c(-n2nnnc2S[C@H](C)C#N)c1 58293290 BJUKZKMTXXBSPM-MRVPVSSYSA-N 291.336 1.684 30 40 CDEB N#Cc1ccc(NCCc2ccc(OCC(N)=O)cc2)nc1 44976338 HILXPUPKRMEUNY-UHFFFAOYSA-N 296.330 1.472 30 40 CDEB CC(=O)c1ccc(-n2cc(C#N)c(O)nc2=O)cc1 3883338 NJKLSJSKSFMMGK-UHFFFAOYSA-N 255.233 1.012 30 40 CDEB CN(CCC#N)C(=O)Cn1ccc(C(F)(F)F)n1 49932336 MHKBRKQRFVONTH-UHFFFAOYSA-N 260.219 1.274 30 40 CDEB N#CCOC(=O)CNC(=O)c1ccc(Cl)cc1 5212606 CRRPCGHOSUUNMK-UHFFFAOYSA-N 252.657 1.137 30 40 CDEB C[C@H](C#N)OC(=O)c1ccccc1S(C)(=O)=O 5534620 OIDQRNIKOUYUAT-MRVPVSSYSA-N 253.279 1.159 30 40 CDEB O=[N+]([O-])c1ccccc1/C=N/[C@@H]1CCS(=O)(=O)C1 5897858 SCCLTSVQQKIORW-CEXMDJMXSA-N 268.294 1.201 30 40 CDEB C#CCNc1cc(CS(C)(=O)=O)ccc1Cl 83984706 MGUPGEQFWHLKFW-UHFFFAOYSA-N 257.742 1.930 30 40 CDEB CC(C)n1c(N(C)C)nnc1S(=O)(=O)CCCC#N 97164105 CONOORVGFWPHKP-UHFFFAOYSA-N 285.373 1.002 30 40 CDEB N#CC1(NC(=O)c2ncoc2-c2ccco2)CCOCC1 95441852 DZTYWJIBEJLBBN-UHFFFAOYSA-N 287.275 1.737 30 40 CDEB N#Cc1ccc(F)c(CNC(=O)N[C@H]2CCCC[C@@H]2O)c1 74798528 CAVKCEIOHZFEKX-KBPBESRZSA-N 291.326 1.800 30 40 CDEB C#CCOc1ccc(NC(=O)N(C)C[C@@H](O)C2CC2)cc1 79803670 ZCNYXOCOXKQTFG-OAHLLOKOSA-N 288.347 1.933 30 40 CDEB CC(=O)C1=C(C)NC(=N)N[C@@H]1c1ccc([N+](=O)[O-])cc1 408732084 RQPLPZNJPYPZSI-GFCCVEGCSA-N 274.280 1.626 30 40 CDEB C=CCN1C(=O)CN(c2cccc(OC)c2)C1=S 78496394 TUPPBUFODAVTFW-UHFFFAOYSA-N 262.334 1.815 30 40 CDEB CCc1nnc(Sc2ccc(C#N)cc2[N+](=O)[O-])n1N 70462322 HSSOBECNGOQCNX-UHFFFAOYSA-N 290.308 1.485 30 40 CDEB N#Cc1nc(NC(=O)Cc2ccc3c(c2)CCC3)[nH]c1C#N 76906183 KYRSPZSVKHJYIG-UHFFFAOYSA-N 291.314 1.823 30 40 CDEB Cc1csc(C(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)c1 225680734 ZIGNTOBVHIIQIB-UHFFFAOYSA-N 299.355 1.815 30 40 CDEB CN(CC#N)Cc1noc([C@H]2COc3ccccc3O2)n1 96406579 KVNCDLTZCDUNEC-GFCCVEGCSA-N 286.291 1.537 30 40 CDEB Cn1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cn1 14179728 KFOJOBYFXDSCBJ-DUXPYHPUSA-N 283.287 1.647 30 40 CDEB C=CCOC1[C@H]2CCC[C@H]1CN(C(=O)C1CC(O)C1)C2 1565546562 AALUQNWBICZOPW-FEPKRQSRSA-N 279.380 1.587 30 40 CDEB CSc1nnc2n(/N=C/c3cccs3)cnn12 62599 KMPLXLZUPCXIMF-BJMVGYQFSA-N 264.339 1.591 30 40 CDEB CCOC(=O)c1sc(/N=C/N2CCOCC2)nc1C 100847521 VRBPELVEKLXQGB-MDWZMJQESA-N 283.353 1.620 30 40 CDEB CCCCN/C(=N/C)NCc1cccc(C(N)=O)c1 73038143 CJDAZBMSCPECOP-UHFFFAOYSA-N 262.357 1.251 30 40 CDEB N#Cc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 35044 LJZFUZYVQYMGKT-UHFFFAOYSA-N 286.740 1.233 30 40 CDEB C=CCNS(=O)(=O)c1ccc(OCC(=O)OC)c(C)c1 6471807 DHWWVZGNQHYGDX-UHFFFAOYSA-N 299.348 1.011 30 40 CDEB C=C(C)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 8735901 BRHOKLOCOPLPNC-UHFFFAOYSA-N 292.291 1.834 30 40 CDEB C/N=C(/NC)NCc1nc(-c2cccc(Cl)c2)no1 115927393 ZWIYJZQHBWHFDU-UHFFFAOYSA-N 279.731 1.685 30 40 CDEB C=CCNS(=O)(=O)c1ccc(C)c(C(=O)NCC)c1 408612781 YTBSQKPMFKVIJY-UHFFFAOYSA-N 282.365 1.209 30 40 CDEB CS(=O)(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 12919828 YNJCNTBHWQJINP-UHFFFAOYSA-N 293.392 1.026 30 40 CDEB C#CCN1CCC(C(=O)Nc2nnc(C)s2)CC1 49377040 IVNUAGPOXWBCSE-UHFFFAOYSA-N 264.354 1.130 30 40 CDEB C=CCNC(=O)CN1CC[C@H](c2cccc(F)c2)C1 69617834 DEQVUACRSHZHCC-ZDUSSCGKSA-N 262.328 1.917 30 40 CDEB CS(=O)(=O)CCSc1ccc([N+](=O)[O-])cc1C#N 69738210 PCIJJYSDBRPFCR-UHFFFAOYSA-N 286.334 1.603 30 40 CDEB N#CCN(CCOc1cccc([N+](=O)[O-])c1)C1CC1 65554265 YGLZKIGYHVQWRY-UHFFFAOYSA-N 261.281 1.962 30 40 CDEB CNC(=NCCc1ccc(OC)c(OC(F)F)c1)NC 66246595 ZGUSLSHXJVPTRW-UHFFFAOYSA-N 287.310 1.634 30 40 CDEB C[C@@H](OC(=O)COc1ccccc1C#N)C(=O)NC1CC1 8142888 YXIRNBYAGLVTHB-SNVBAGLBSA-N 288.303 1.147 30 40 CDEB CC(C)(C)C(=O)NCC(=O)N[C@H](C#N)C1CCCCC1 96451379 LYMCNGYMXZWEDY-GFCCVEGCSA-N 279.384 1.737 30 40 CDEB C#CC[C@@H](CC)NC(=O)N1CCC[C@@H](C2(C)OCCO2)C1 96009971 IBKOTISEZBPJRQ-ZIAGYGMSSA-N 294.395 1.973 30 40 CDEB C[C@@H]1CN(C)CCN1C(=O)COc1ccc(CC#N)cc1 89938026 WRKNSYHZGLTRRQ-CYBMUJFWSA-N 287.363 1.294 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc(C(=O)OC)cc2)C1=O 409139347 NCNGJHNDDMLGMH-FMIVXFBMSA-N 286.287 1.552 30 40 CDEB C=CCOc1ccc(NC(=O)C(=O)N[C@H](CC)CO)cc1 408709805 XEYJNQODONJJNL-LLVKDONJSA-N 292.335 1.077 30 40 CDEB C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CO)C=C1C 30882702 GNCUAKVSRXKUKH-KKUMJFAQSA-N 263.381 1.973 30 40 CDEB biogenic,in-vitro CCCN/C(=N\CC)N1CCN(C(=O)OCC)CC1 73161793 WFMGGMCWYXZRJN-UHFFFAOYSA-N 270.377 1.136 30 40 CDEB CC1(C)OB(c2cc(N)nc3[nH]ccc23)OC1(C)C 198020149 IQIYEKPOPONDGX-UHFFFAOYSA-N 259.118 1.444 30 40 CDEB N#Cc1ccc(F)c(CN2CCC(CC(N)=O)CC2)c1 48024904 IOLCYEKHAKYAKM-UHFFFAOYSA-N 275.327 1.785 30 40 CDEB COc1ccnc(N2CCN(c3cccnc3C#N)CC2)n1 274143916 XOQIVVGSTXWOAF-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB CN(Cc1ccc(F)c(C#N)c1)CC(C)(CO)CO 95976151 PPKMKPZLHMKWGU-UHFFFAOYSA-N 266.316 1.120 30 40 CDEB C=CCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 5601029 SZXHPUSFYYGCDB-LLVKDONJSA-N 265.265 1.300 30 40 CDEB C[C@H](Cn1cccn1)NCCOc1ccccc1C#N 69453175 GJAPDCKISLCWOS-CYBMUJFWSA-N 270.336 1.812 30 40 CDEB NC(N)=NC(=O)COc1ccc(Cl)cc1Cl 6511387 OXPVOQANXUTUFL-UHFFFAOYSA-N 262.096 1.172 30 40 CDEB CN1CCO[C@@H](CNCCCOc2ccc(C#N)cc2)C1 75133308 NIRYRCVGNTYJDI-INIZCTEOSA-N 289.379 1.247 30 40 CDEB Cc1cccc(C(=O)NCC(=O)N(C[C@H](C)C#N)C2CC2)c1 89669042 HLHASSOBBMSTOL-CYBMUJFWSA-N 299.374 1.876 30 40 CDEB CN(CC/C(=N/O)[N+](=O)[O-])C(=O)c1ccccc1 101663469 MJOCJDQCHKUSRC-BENRWUELSA-N 251.242 1.213 30 40 CDEB N#Cc1c(NC[C@@H]2CCCO2)nc2ccccn2c1=N 101634398 LCASWPYHHKFLLH-JTQLQIEISA-N 269.308 1.276 30 40 CDEB C=CCNC(=O)c1nnn(-c2ccc(C)c(F)c2)c1C 51317699 NOAJPMSHEUBXQA-UHFFFAOYSA-N 274.299 1.939 30 40 CDEB N#C[C@H](C(=O)c1ccsc1)C(=O)N1CCSCC1 102759085 NQJPVIVKIGCIFI-SNVBAGLBSA-N 280.374 1.646 30 40 CDEB Cc1cnc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cn1 3238828 XGXZRKDUZSBIJC-UHFFFAOYSA-N 296.286 1.452 30 40 CDEB CN(C(=O)CNC(=O)Cc1ccccc1)C1(C#N)CCC1 58419187 HTKZMCVJFSDQGB-UHFFFAOYSA-N 285.347 1.250 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)N1CCCCC1 3374906 BZCJTVSFZTUUJM-UHFFFAOYSA-N 274.320 1.958 30 40 CDEB C#Cc1cccc(NC(=O)CN2CSCC2=O)c1 12737387 GNFDTSJURSYRNQ-UHFFFAOYSA-N 260.318 1.139 30 40 CDEB COc1ccc(C)cc1-n1nnnc1S[C@@H](C)C#N 3491592 STHQQRWTOSTGEL-VIFPVBQESA-N 275.337 1.984 30 40 CDEB COc1ccccc1-c1nc(C#N)c(N2CCN(C)CC2)o1 5277930 ZZZBSIGKDBACIU-UHFFFAOYSA-N 298.346 1.974 30 40 CDEB CCCNC(=O)NC(=O)COc1ccc(C#N)c(F)c1 66750493 MORZELXMZWSDIQ-UHFFFAOYSA-N 279.271 1.312 30 40 CDEB C=CCN(Cc1ccccc1)C(=O)C(=O)N1CCOCC1 67909167 GDECWBXNBVUXFD-UHFFFAOYSA-N 288.347 1.060 30 40 CDEB N#Cc1ccc(NCCN2CCC(CO)CC2)nc1 68764346 XBAOYGMHTCQAQE-UHFFFAOYSA-N 260.341 1.069 30 40 CDEB CC(=O)N1NC(=N)/C(=N/Nc2cccc(Cl)c2C)C1=N 16949004 SNDFMGCTPHNJBQ-MASBFAJXSA-N 292.730 1.738 30 40 CDEB Cc1cnn(C2CN(CCOc3ccc(C#N)cc3)C2)c1 72253830 WNCMSHNUNIYNNM-UHFFFAOYSA-N 282.347 1.999 30 40 CDEB C[C@@H]1CCCCN1C(=O)CN(CCC#N)C1CCOCC1 95963083 SQDYHJUNTTZOIW-CQSZACIVSA-N 293.411 1.782 30 40 CDEB COc1cc(OC)nc(Nc2ccc(N)cc2C#N)n1 408712735 MAJMXHKOLDZFIW-UHFFFAOYSA-N 271.280 1.691 30 40 CDEB CCOC(=O)[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 217984631 XBTYTQXTKBBZLR-GXTWGEPZSA-N 293.344 1.614 30 40 CDEB CCNC(=NC[C@H](C)Cn1nc(C)cc1C)NCC 225528729 OEUZLVWYMMWNOO-NSHDSACASA-N 265.405 1.711 30 40 CDEB N#CCc1cccc(C(=O)N2CCCC[C@@H]2C(=O)O)c1 195530677 GHWCSQGTBCUFGJ-CYBMUJFWSA-N 272.304 1.832 30 40 CDEB Cc1nc(N(C)N)c(C#N)c(C)c1Br 199552026 NILZIUJSDYKQAP-UHFFFAOYSA-N 255.119 1.643 30 40 CDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc(F)cc1 96524529 HMXVTSZMMPSGLG-WBGQNJONSA-N 259.302 1.827 30 40 CDEB C=CCN1CC[C@]2(CCCN(Cc3nccn3C)C2)C1=O 96224108 ALCSAJGECMZJPI-INIZCTEOSA-N 288.395 1.421 30 40 CDEB C=CCNc1nn(-c2ccccc2OC)nc1C(=O)O 256046643 HGBXWCQDILCGKR-UHFFFAOYSA-N 274.280 1.572 30 40 CDEB C1C/C(=N/N=C2\CCCc3nonc32)c2nonc2C1 291841 KSSDYLFNCPZKGY-MFUUIURDSA-N 272.268 1.319 30 40 CDEB COc1cc2c3c(c1)/C(=N/NC(N)=S)CCN3CCC2 16982480 SRUGIFQLVCSSQO-FOWTUZBSSA-N 290.392 1.389 30 40 CDEB N[C@H](CCCC/N=C/c1ccccc1O)C(=O)O 1703621 AZWIURQJPPQYSB-BTAWCLGRSA-N 250.298 1.393 30 40 CDEB COC1(OC)[C@H](C#N)[C@H](c2ccco2)C1(OC)OC 340840 SYHIVKLQRICYOM-MWLCHTKSSA-N 267.281 1.495 30 40 CDEB Cn1cc(CCNc2c(C#N)nnc3ccccc23)cn1 86485435 VZHDCRLDTPGDEG-UHFFFAOYSA-N 278.319 1.890 30 40 CDEB C#Cc1cccc(NC(=O)c2cccc(-n3cnnn3)c2)c1 23359469 VYUFIKCNPXRNQL-UHFFFAOYSA-N 289.298 1.896 30 40 CDEB CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 107916340 JKEFVYOUOGWBIH-MBVNIGGPSA-N 299.330 1.487 30 40 CDEB O=S1(=O)CC[C@@H](/N=C/C(Cl)(Cl)Cl)C1 28615154 IINBBYWPACPIHQ-POVNWIDQSA-N 264.561 1.615 30 40 CDEB COC(=O)[C@H]1C[C@H]2C(=O)C=C(c3ccccc3)[C@H]1N2C 108578482 MYQZFIKTBOCPPO-KCQAQPDRSA-N 271.316 1.515 30 40 CDEB CC[C@H](C)NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 57964261 KWZLSVCWKHAYMI-JTQLQIEISA-N 283.335 1.854 30 40 CDEB CO[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(C(C)=O)cc1 48761547 PTSAJPIDWVFXEV-SECBINFHSA-N 285.321 1.569 30 40 CDEB CO/N=C\NC(=O)c1cc(C(=O)c2ccccc2)c[nH]1 5209523 FTAQKPUGYQVEQC-UHFFFAOYSA-N 271.276 1.565 30 40 CDEB C#CCN1CCC(C(=O)NCCN2CCCCCC2)CC1 65411681 VMIHHHQRPRVPMS-UHFFFAOYSA-N 291.439 1.324 30 40 CDEB C#CCNC(=O)COc1ccc(F)c2c1C(=O)C[C@H]2C 14122274 YLEMSFXBHOBPDE-SECBINFHSA-N 275.279 1.644 30 40 CDEB CC/N=C(\NCC)NCCc1nccn1C(F)F 66246770 RZYMQLFEMMJJFD-UHFFFAOYSA-N 259.304 1.396 30 40 CDEB O=c1[nH]c(O)c(/C=N/C(=S)Nc2ccccc2)s1 18193187 HIWHCGJGQRIUPE-WUXMJOGZSA-N 279.346 1.958 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)COC)cc1 225652922 BMQOUGUGTFEICB-KFWWJZLASA-N 293.388 1.916 30 40 CDEB COC(=O)CN(CC#N)Cc1cccc(Cl)c1F 93562570 FNZZLPAJFQPFBL-UHFFFAOYSA-N 270.691 1.978 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc2c(c1)OCO2 252514128 BIRPVFBPUHKLMN-OASPWFOLSA-N 282.317 1.131 30 40 CDEB C#CCN(CC(=O)N(C)CCC#N)[C@H]1CCc2ccccc21 54989756 ONCRBCDTLGMSBO-KRWDZBQOSA-N 295.386 1.981 30 40 CDEB C[C@H](CC#N)N1CCN(C[C@H](O)c2ccccc2)CC1 69846858 CBYZNGGWVSGESJ-ZBFHGGJFSA-N 273.380 1.640 30 40 CDEB C=CCOCCN(C)C1=NS(=O)(=O)c2ccccc21 3660145 LDRPFNXJISSVBM-UHFFFAOYSA-N 280.349 1.270 30 40 CDEB CC(C)(S)[C@H](NC(=O)Cc1ccccc1)C(=O)O 5420098 MTYUIPPHWJZKDX-LLVKDONJSA-N 267.350 1.507 30 40 CDEB C=CCn1c(S)nnc1CCN1CCCCC1 20268374 PURQARDDFGQWEB-UHFFFAOYSA-N 252.387 1.781 30 40 CDEB CC1(C)CC(=O)C=C(NNS(=O)(=O)c2ccccc2)C1 208440 KWKRGNOCSDVSEV-UHFFFAOYSA-N 294.376 1.743 30 40 CDEB COc1ccc(-n2cnc3c(cnn3CCC#N)c2=N)cc1 3261774 USMPXAUXEDVANL-UHFFFAOYSA-N 294.318 1.624 30 40 CDEB CCOC(=O)/C(N)=C/C(=O)c1cccc([N+](=O)[O-])c1 100919972 VTNMLEZYIPFWRC-YFHOEESVSA-N 264.237 1.183 30 40 CDEB CCOC(=O)C[N+]12CCCC[C@@H]1[C@H](CO)CCC2 4083967 HSMIVCSXYRYPJO-IKCIUXDWSA-N 256.366 1.321 30 40 CDEB CCOC(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 10152825 GRQCEFHVLPSYKY-UHFFFAOYSA-N 286.295 1.719 30 40 CDEB N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCC1 32822815 LBUPZVZIRRIFIF-UHFFFAOYSA-N 298.390 1.810 30 40 CDEB CN1CCO[C@H](CNCCCOc2ccc(C#N)cc2)C1 75133305 NIRYRCVGNTYJDI-MRXNPFEDSA-N 289.379 1.247 30 40 CDEB Nc1nnnn1/N=C/c1c(Cl)cccc1Cl 575795 KQSTZTFBXCBDNG-UUILKARUSA-N 257.084 1.444 30 40 CDEB NC1=C(O)C(=O)[C@@H](c2cccc(Br)c2)O1 103606105 LWGRVFXDZMPSCJ-SECBINFHSA-N 270.082 1.775 30 40 CDEB Cc1cc(C(=O)N(C)Cc2cccc(C#N)c2)[nH]n1 54726397 WFPYIMKNRDHWKF-UHFFFAOYSA-N 254.293 1.862 30 40 CDEB N#CCN(C(=O)[C@@H]1COc2ccccc2O1)C1CC1 58305100 HDGRJHHTFSLMEW-ZDUSSCGKSA-N 258.277 1.341 30 40 CDEB CCN(CC)c1ccc(Cn2cc(C#N)c(O)nc2=O)cn1 48229407 FODZNJQNCKHLGH-UHFFFAOYSA-N 299.334 1.110 30 40 CDEB C=C(Br)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 48834572 VYDSINCGSGLULI-UHFFFAOYSA-N 296.124 1.125 30 40 CDEB Cc1cc(N/N=C(/CC(=O)O)C(=O)O)c2ccccc2n1 5377284 ZASVYFWSVSCKEV-ATVHPVEESA-N 287.275 1.870 30 40 CDEB C[C@](C#N)(NC(=O)CSc1nnc(N)s1)C1CC1 5636677 UPIVAQBJAOGBHV-SNVBAGLBSA-N 283.382 1.021 30 40 CDEB N#Cc1ccc(NC[C@H](O)COCC2CC2)c(F)c1 71899533 FVPAQJYKMATMQY-LBPRGKRZSA-N 264.300 1.897 30 40 CDEB N/C(=N/[C@H]1CCN(CC(F)(F)F)C1)N1CCCCC1 72272538 LHPYXJJYXYNXGT-JTQLQIEISA-N 278.322 1.424 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)C1(C#N)C#N 218345623 DQSOMZVKKZDCSQ-QWRGUYRKSA-N 264.281 1.370 30 40 CDEB COC(=O)C[C@H](C)NC(=O)c1cccc(CC#N)c1 74689975 OIQVUCARUMXIPS-JTQLQIEISA-N 260.293 1.434 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)C=O 225635824 IAEBYKKIMNFTHD-BFHYXJOUSA-N 293.344 1.305 30 40 CDEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccnc1 96184338 KYXZMEVKQYWFBU-UONOGXRCSA-N 257.337 1.556 30 40 CDEB Nn1cnnc1NN=Cc1c(Cl)cccc1Cl 254290234 KHCYGOIWSWLPNL-UHFFFAOYSA-N 271.111 1.745 30 40 CDEB COC(=O)/N=C(\NC(=O)OC)c1cccc([N+](=O)[O-])c1 5719893 HJLDOHGIUPPFNA-UHFFFAOYSA-N 281.224 1.464 30 40 CDEB Cn1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1=O 1857776058 WWPLMRMZDDKBFR-UHFFFAOYSA-N 269.537 1.338 30 40 CDEB N#Cc1ccc(OC[C@@H](O)CSc2nncs2)cc1 11676321 IOYKPTGCQWSSDQ-SNVBAGLBSA-N 293.373 1.942 30 40 CDEB N#C[C@H]1C(=N)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccc(F)cc1 4945496 MEQXLKOKQIDFIW-BDAKNGLRSA-N 298.281 1.166 30 40 CDEB Cc1cc(N2CCN(C)CC2)nc(SC[C@@H]2CO2)n1 6189370 UBZMDNPKIGRJNP-NSHDSACASA-N 280.397 1.028 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc2ccccc2c1 103508174 VZSLTHDXZFZOMV-ZDUSSCGKSA-N 252.273 1.908 30 40 CDEB Cc1ccc(S(=O)(=O)OC[C@@H]2COC(=O)O2)cc1 34224895 YQTSYAZCITXWQP-VIFPVBQESA-N 272.278 1.236 30 40 CDEB CCN(CC)c1ccc(/C=N/N2CCOCC2)c(O)c1 3250768 ONUDNVGCRRDQCZ-FOWTUZBSSA-N 277.368 1.905 30 40 CDEB N#Cc1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1 12772378 CSXLTRBMZFZAJA-UHFFFAOYSA-N 271.276 1.036 30 40 CDEB CCOCCS(=O)(=O)N(C)c1ccc(C#N)cc1 63153983 BSTZAMJSCRJWEM-UHFFFAOYSA-N 268.338 1.361 30 40 CDEB N#Cc1ccc(N2CCN(CCc3ccccc3)CC2)nn1 301852608 XQPKQYYRLDZVQS-UHFFFAOYSA-N 293.374 1.713 30 40 CDEB N/N=C1/C(=O)N([C@@H]2OC(=O)c3ccccc32)c2ccccc21 6231271 IGHQTALLGQPLTQ-COYFKBPASA-N 293.282 1.565 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)[C@H](CC(C)C)NC(=O)OC 65588196 VOQYKQPHAQFWFA-NEPJUHHUSA-N 283.372 1.765 30 40 CDEB N#Cc1ccc(COC(=O)c2cc[n+]([O-])cc2)cc1 5962006 KVDQJAFRRZQDII-UHFFFAOYSA-N 254.245 1.549 30 40 CDEB CC(C)C[C@H](C#N)NC(=O)CCNC(=O)C(C)(C)C 71185241 NJFSYBROJVYZPO-LLVKDONJSA-N 267.373 1.593 30 40 CDEB CCNC(=O)N1CCN(Cc2ccc(F)cc2C#N)CC1 71892859 QBPIPYILRGFUEY-UHFFFAOYSA-N 290.342 1.544 30 40 CDEB N#CCN(CCO)Cc1cnn(Cc2ccccc2)c1 71893000 RUEGTIKKYKBHMI-UHFFFAOYSA-N 270.336 1.249 30 40 CDEB N#C[C@H](OC(=O)c1cccc2cn[nH]c12)[C@H]1CCOC1 96013306 WKIOHDDIQMTXQI-JQWIXIFHSA-N 271.276 1.648 30 40 CDEB CC#CCN[C@@](C)(C(N)=O)c1cccc(Cl)c1 89914019 GTJMGTCZPAIBGJ-CYBMUJFWSA-N 250.729 1.653 30 40 CDEB Cc1ccc(F)c(N2CCC[C@@H](NC(=O)CC#N)C2=O)c1 97097444 GTZSNKRLOYVBIC-GFCCVEGCSA-N 289.310 1.659 30 40 CDEB COCCS(=O)(=O)Nc1ccc(C#N)c(Cl)c1 95447973 PTUWZMHHRZTRAO-UHFFFAOYSA-N 274.729 1.600 30 40 CDEB COc1ccc(CCCC/N=C(/N)N2CCOCC2)cc1 84734559 FCPKRDQDPAIUHD-UHFFFAOYSA-N 291.395 1.665 30 40 CDEB C=CCN1C(=O)/C(=C\c2cccn2CC)C(=O)NC1=S 408933701 KEXDMWUHYWNQIM-LUAWRHEFSA-N 289.360 1.321 30 40 CDEB N#Cc1c(Cl)nsc1NC[C@@H](O)COCC1CC1 78988025 WOHDLDMCKUZNTC-MRVPVSSYSA-N 287.772 1.868 30 40 CDEB C=CCO[C@@H]1C[C@@H]2CN(Cc3ccoc3)CCN2C1 96054964 PEWSDNBMXABREM-HUUCEWRRSA-N 262.353 1.741 30 40 CDEB CC1(C)COB(c2ccc(Cl)c(C(=O)O)c2)OC1 169807993 ODZSPWUKGQHFTI-UHFFFAOYSA-N 268.505 1.806 30 40 CDEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1S(C)(=O)=O 220700545 HCZJXCAOEBHRIA-UHFFFAOYSA-N 297.185 1.093 30 40 CDEB in-vitro COc1ccc(-c2c(C#N)c(N)nc(O)c2C#N)cc1 12370954 LHVCKOKUYXXLOS-UHFFFAOYSA-N 266.260 1.788 30 40 CDEB O=C1Nc2ccccc2/C1=N\N1C(=O)[C@@H]2C=CC=C[C@H]2C1=O 12377195 YDORDVNVRIDEHO-NXEZZACHSA-N 293.282 1.070 30 40 CDEB CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(N)=S 17140393 SZDBNHGPMCOCDH-KBEAGGLJSA-N 263.322 1.638 30 40 CDEB COC(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 169917423 SHYCRSYAELDCRW-UHFFFAOYSA-N 268.143 1.834 30 40 CDEB N#Cc1c(N)c2c(c(N)c1C#N)C(=O)c1ccccc1C2=O 5072178 QUZJFTXRXJQLBH-UHFFFAOYSA-N 288.266 1.370 30 40 CDEB in-vitro C=CCNC(=O)[C@H]1C(=O)N[C@@]2(C)C[C@@H]1c1ccccc1O2 1756625 CUQUFBCHZVNRDZ-PVXIVEMSSA-N 286.331 1.317 30 40 CDEB COc1ccc(N/N=C2/CCCNC2=O)c([N+](=O)[O-])c1 4837470 YWEVBAJRADFXME-GDNBJRDFSA-N 278.268 1.281 30 40 CDEB N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccco2)CC1 20135197 DZRQRBBNZKWXRL-UHFFFAOYSA-N 296.330 1.696 30 40 CDEB Cc1nnc2n1CCN(C(=O)C1(C#N)CCCCC1)C2 69807748 FEPSKKLEODGOBN-UHFFFAOYSA-N 273.340 1.403 30 40 CDEB N#Cc1ccc(N2CCO[C@@H](Cn3cccn3)C2)cc1 105794855 AMMOKQYASHHAAL-OAHLLOKOSA-N 268.320 1.660 30 40 CDEB N=C(N)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 27904998 SBQSZEFYGKBQNB-FRKPEAEDSA-N 272.264 1.462 30 40 CDEB C=CCO[C@H](C)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O 49288939 CQMFXNOZWYQHJJ-SSDOTTSWSA-N 290.241 1.923 30 40 CDEB C/N=C(/NC)NCc1cn2cc(Br)ccc2n1 97000450 OFLVRHOLAYOKSG-UHFFFAOYSA-N 296.172 1.392 30 40 CDEB Cc1ccn(CC(=O)Nc2nccs2)c(=O)c1C#N 97148270 LVXKULMUOVUJLH-UHFFFAOYSA-N 274.305 1.124 30 40 CDEB N#CC1(NC(=O)CNC(=O)OCC(F)(F)F)CCCC1 78911577 YJMHTFZZOIQCSP-UHFFFAOYSA-N 293.245 1.227 30 40 CDEB C=CC/N=C(/N[C@@H]1C[C@@H]1C)N1CCC(C(=O)OCC)CC1 73109445 DPOJCLLLPJUFJK-GXTWGEPZSA-N 293.411 1.802 30 40 CDEB C#CCNC(=O)CNC(=O)[C@H](C)CCc1ccccc1F 79831556 QKPSORCEFZYYSE-GFCCVEGCSA-N 290.338 1.260 30 40 CDEB C#CCOC(=O)[C@@]12CCC(=O)N1c1ccccc1S2 60713660 LODLKUKOPRBOLI-AWEZNQCLSA-N 273.313 1.792 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1cccc(Cl)c1 218461536 JIEDYNHMGZVSPH-OUAUKWLOSA-N 255.726 1.990 30 40 CDEB N#C[C@@]1(C(=O)O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217996863 HRUUEARSTKDAEM-KOLCDFICSA-N 285.708 1.481 30 40 CDEB CCO[C@@H]1C[C@@](O)(CNc2ccc(C#N)nc2)C1(C)C 225592883 DSZIMNDYABIVAC-UKRRQHHQSA-N 275.352 1.931 30 40 CDEB CS(=O)(=O)OCC(F)(F)[C@H](F)C(F)(F)F 98210512 YUVQDSXGLUFTBE-VKHMYHEASA-N 260.155 1.498 30 40 CDEB Cc1nn2c(c1C#N)NC(=O)[C@H]2CC(=O)Nc1ccccc1 96194530 KABFDDIZJCLDMW-GFCCVEGCSA-N 295.302 1.585 30 40 CDEB C=CCCC(=O)N[C@@H](C(N)=O)c1ccc(F)cc1 97380164 MPHNAHURZNMBAH-GFCCVEGCSA-N 250.273 1.435 30 40 CDEB COC(=O)C1(C(=O)Nc2cccc(C#N)c2C)CC1 97379719 IRNGDFUUCCAUSC-UHFFFAOYSA-N 258.277 1.758 30 40 CDEB C=CCNC(=O)c1ccc(N(C)C[C@@H]2CCCOC2)nc1 95395967 DKOIRHIZUNETND-ZDUSSCGKSA-N 289.379 1.860 30 40 CDEB COc1ccc(-n2nc(C#N)c(N3CCCC3)n2)cc1 256047450 MNCUOPPKGJOXTH-UHFFFAOYSA-N 269.308 1.748 30 40 CDEB Cc1nc(CN2CCN(Cc3cccc(C#N)c3)CC2)n[nH]1 585135270 MEGCIRKPWFDDHQ-UHFFFAOYSA-N 296.378 1.303 30 40 CDEB CC[C@@H]1CN(CCCCC#N)CCN1CCOC 89949225 RIKFPISMYACIEM-CQSZACIVSA-N 253.390 1.723 30 40 CDEB C=CCNC(=O)CN[C@@H](C)c1cccc(F)c1F 96492442 WNFNEJDVCPQAOE-VIFPVBQESA-N 254.280 1.918 30 40 CDEB CCOC(=O)/C(=N/Nc1ccccc1Cl)N1CC1 3174261 XQHRVDLSYWBYNJ-PTNGSMBKSA-N 267.716 1.944 30 40 CDEB CC[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1N(C)C 89948340 VGTOQZODRUWDMY-QWHCGFSZSA-N 263.385 1.869 30 40 CDEB C/N=C1\S[C@@H](C(=O)Nc2ccccc2F)CC(=O)N1C 32729 LYZPLFDODUCPQE-QMLLPTRZSA-N 295.339 1.714 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@H](C)C1CC1 105952626 HKDZIZYVXJVPQT-BXUZGUMPSA-N 251.374 1.771 30 40 CDEB CCN(CC(=O)NCCC#N)Cc1ccc2c(c1)OCO2 25074347 NMDGCPNDEQGTSV-UHFFFAOYSA-N 289.335 1.267 30 40 CDEB CC(=N\O)/C(C)=N/NS(=O)(=O)c1ccc(C)cc1 56683338 ACKBQTKPTBAYAO-JOWSBRCASA-N 269.326 1.499 30 40 CDEB C#CCN1CCN(Cc2ccc3c(c2)OCCO3)CC1 58392438 CJVQMVMCMPBXAQ-UHFFFAOYSA-N 272.348 1.209 30 40 CDEB CO[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(C(C)=O)cc1 48761544 PTSAJPIDWVFXEV-VIFPVBQESA-N 285.321 1.569 30 40 CDEB C=C(Cl)CN1CCN(c2nccc(OC)n2)CC1 69558427 GOXOSVSYZMBXJS-UHFFFAOYSA-N 268.748 1.360 30 40 CDEB CCCC[C@@H]1C[C@@](C)(/C(C)=N/NC(N)=S)OC1=O 4132547 WHJFSPQCMPZNJM-NJPHMQBDSA-N 271.386 1.708 30 40 CDEB CN(C)c1ccc(/C=N/Nc2cc[nH]c(=O)n2)cc1 5092661 NWIDOXNDJBEEST-OQLLNIDSSA-N 257.297 1.282 30 40 CDEB N#Cc1ccc(C(=O)NCCCn2ccnc2)cc1 6651912 YTJJKTRJMTYFQD-UHFFFAOYSA-N 254.293 1.575 30 40 CDEB COc1ccc(C(C)=O)cc1CC(=O)N(C)CCC#N 6857175 JAZJUOPSNCVCOB-UHFFFAOYSA-N 274.320 1.812 30 40 CDEB COC[C@](C)(C#N)NC(=O)Cc1ccc(O)cc1Cl 97059854 QAKBQVDVNGLSDZ-ZDUSSCGKSA-N 282.727 1.633 30 40 CDEB CC(C)c1nnc(CNC(=O)C#Cc2ccccc2)n1C 97140513 PZOIXEBSCPWERP-UHFFFAOYSA-N 282.347 1.606 30 40 CDEB N#C[C@H]1COCCN1C(=O)c1cccc2ncccc12 78997495 ZUKXZAIMIWBCAY-NSHDSACASA-N 267.288 1.599 30 40 CDEB C#CCCN1CCN(Cc2nnc(C)n2CCC)CC1 95989342 HTDITXHWDBRIGZ-UHFFFAOYSA-N 275.400 1.137 30 40 CDEB CCNC(=S)N/N=C/c1cc2c(cc1OC)OCO2 33730033 WUNGNHNOTXHXTG-MKMNVTDBSA-N 281.337 1.242 30 40 CDEB COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(C)=O)ccc1O 76236716 CSGBGAFRRIGZCV-AWEZNQCLSA-N 290.319 1.960 30 40 CDEB CN(C)CC#CCNC(=O)NCc1cccs1 75164351 JESIVELVENGCJI-UHFFFAOYSA-N 251.355 1.112 30 40 CDEB O=S(=O)(/N=C(\O)C1CC1)c1cccc2nsnc12 48519852 RVXQXUDALYFAKW-UHFFFAOYSA-N 283.334 1.747 30 40 CDEB Cc1cc(C)cc(-n2ccn(CC#N)c(=O)c2=O)c1 73681576 ACSHAOGXIGGYID-UHFFFAOYSA-N 255.277 1.140 30 40 CDEB CCCCCCCC[S@](=O)[C@@H]1CS(=O)(=O)C[C@@H]1O 17595973 YUJXUOJYVMSVLP-XWCIJXRUSA-N 296.454 1.254 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1cccc(F)c1 18024411 COUNDBMFOYNOQD-LBPRGKRZSA-N 274.251 1.634 30 40 CDEB C[C@H](c1ccc(F)cc1)N(C)CC(=O)NCCC#N 32490017 QGMZSYGLZUAIRC-LLVKDONJSA-N 263.316 1.848 30 40 CDEB N#CC[C@@]12[C@@H]3[C@H]1[C@@H]1[C@H]4[C@@H]2[C@@H]4[C@@]3(Br)C12OCCO2 239563219 YDPFGDILYCLPCM-ZCKFKEIMSA-N 294.148 1.528 30 40 CDEB C=CCNC(=O)CN1CCC[C@@H](N(C)C(=O)C(C)(C)C)C1 2087063084 YSAWDEKMMNTANF-CYBMUJFWSA-N 295.427 1.258 30 40 CDEB C=CCn1nnnc1SCC(=O)Nc1ccccc1 4176430 STFOJVWIWKDQQK-UHFFFAOYSA-N 275.337 1.590 30 40 CDEB N#Cc1cccc(C(=O)NCCOCCn2ccnc2)c1 575619672 LYJZQQIUEKDEGZ-UHFFFAOYSA-N 284.319 1.201 30 40 CDEB C#Cc1cccc(NS(=O)(=O)c2cn(C)c(C)n2)c1 50265139 AREMAOLEOUMZML-UHFFFAOYSA-N 275.333 1.511 30 40 CDEB CN(CCCOc1ccc(F)cc1)CC(=O)NCCC#N 40513787 NMQINJKOMADAFL-UHFFFAOYSA-N 293.342 1.556 30 40 CDEB N#Cc1cccc(NC(=O)c2ccc(CNC(N)=O)cc2)c1 21185449 CVDOTSPOGFCVEN-UHFFFAOYSA-N 294.314 1.979 30 40 CDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1ccnnc1)CCO2 107720772 KPVNHFMGHJJHDA-MCIONIFRSA-N 289.335 1.051 30 40 CDEB CN(CC(=O)NCC(F)(F)F)Cc1cccc(C#N)c1 26324497 LJZTXNSDECKADJ-UHFFFAOYSA-N 285.269 1.669 30 40 CDEB N#Cc1c(CN[C@H]2CCc3ncnn3C2)cn2ccccc12 69664916 FQWQOVPXOGMNHJ-ZDUSSCGKSA-N 292.346 1.507 30 40 CDEB COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)O 307248653 AUTLQVCGKZQPPZ-UHFFFAOYSA-N 278.113 1.693 30 40 CDEB COc1ccccc1C(=O)Cn1nc(C)c(C)c(C#N)c1=O 7384459 GZERVXSXPGTNEJ-UHFFFAOYSA-N 297.314 1.623 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCOCC1 19798035 VUVZTFWXKNCZDT-UHFFFAOYSA-N 290.323 1.601 30 40 CDEB C[C@@H](C#N)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1 97086123 ZWJWZTMWURVMAH-QWRGUYRKSA-N 253.346 1.840 30 40 CDEB C#CCN1CCN(C(=O)CCn2cnc3ccccc32)CC1 79050277 SJDKXHIIBKUWOY-UHFFFAOYSA-N 296.374 1.204 30 40 CDEB COc1cc(N2CCCCC2)ccc1/C=N/NC(N)=S 409239411 NHMZLUWREPZXST-MHWRWJLKSA-N 292.408 1.853 30 40 CDEB C[C@H](N[C@@H]1CC(C)(C)OC1(C)C)C(=O)N(C)CCC#N 132646648 ZMMMQSWIWSVSFZ-NWDGAFQWSA-N 281.400 1.683 30 40 CDEB COC[C@@H](C)C(=O)N1CC(Oc2ccc(C#N)cc2)C1 97378114 NPBWGFRHJFRCNA-LLVKDONJSA-N 274.320 1.430 30 40 CDEB N#C[C@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1ccccc1 4126294 ABPUOIXKDMBDKW-RBSFLKMASA-O 292.318 1.095 30 40 CDEB C=CCNC(=O)[C@H]1CC(=O)N(c2cnn(CC(C)C)c2)C1 96192211 NELNIOWGDGHLMQ-LBPRGKRZSA-N 290.367 1.194 30 40 CDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1cccc(F)c1 102438743 MKZUKGMLXPAXAV-SRXBQZRASA-N 293.294 1.757 30 40 CDEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(O)cc2O)C1=O 3528112 ADPQVKLUGNWIAH-PZMUVPOTSA-N 277.280 1.152 30 40 CDEB C[C@H](CC#N)N(C)S(=O)(=O)c1ccc(F)c(C#N)c1 69619543 QBXFMUWMTXKNJC-SECBINFHSA-N 281.312 1.620 30 40 CDEB C=C(C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O 4040397 NCPKOEHRRNRQGQ-UHFFFAOYSA-N 265.265 1.917 30 40 CDEB biogenic Cc1cccc(OCC(=O)O/N=C(\N)c2ccncc2)c1 4191883 JSGRTVAJCBQULQ-UHFFFAOYSA-N 285.303 1.633 30 40 CDEB CCN1CCN(C2CCN(c3ccc(C#N)cn3)CC2)C1=O 69877935 WGURSAHHYUCEIH-UHFFFAOYSA-N 299.378 1.680 30 40 CDEB C=CCNS(=O)(=O)c1ccc(C)c(NC(C)=O)c1 71914006 AMTRKPXRSSSLIH-UHFFFAOYSA-N 268.338 1.418 30 40 CDEB CS(=O)(=O)NCCCSCc1ccccc1C#N 77411381 FFELKUIVILWQNB-UHFFFAOYSA-N 284.406 1.731 30 40 CDEB N#CC1(NC(=O)CN2C(=O)CCCc3ccccc32)CC1 95399383 QBBHFCRAAMCLDP-UHFFFAOYSA-N 283.331 1.528 30 40 CDEB C#CCSCCNC(=O)[C@H](O)c1ccccc1Cl 95979396 DLAGLDHGLQYNBQ-GFCCVEGCSA-N 283.780 1.856 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 218451367 WKSJFMPALQZIIK-HZSPNIEDSA-N 277.345 1.468 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1cccc(Cl)c1 218588665 VVACXPSTSWILHC-GARJFASQSA-N 258.726 1.666 30 40 CDEB C=CCNC(=O)[C@@H](C)N(C)CCOc1ccccc1 44874182 HFQMBPXJCKUDPK-CYBMUJFWSA-N 262.353 1.688 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)CN1CCO[C@H]2CCC[C@H]21 245339384 SKBOIZIHVYFVSF-MCIONIFRSA-N 279.384 1.248 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](O)[C@@]3(C)C[C@H]12 96295993 DYBGVZNCIXACSP-XZOKFZFXSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro Cc1cc(=O)[nH]c(N/N=C\c2ccc([N+](=O)[O-])o2)n1 4533433 WLKZNODGBBNCRM-WZUFQYTHSA-N 263.213 1.026 30 40 CDEB CN1Cc2c(c(C#N)c(N)n(C)c2=S)CC1(C)C 13556566 RFFCNHNTTKNPRR-UHFFFAOYSA-N 262.382 1.975 30 40 CDEB O=C1O/[N+](=C\c2ccc[nH]2)C(O)=C1c1ccccc1 1572094 BADDPSZSTORCQO-UHFFFAOYSA-O 255.253 1.845 30 40 CDEB N#Cc1nccnc1N1CC(N2C[C@@H]3CCC[C@H]3C2)C1 1889057375 XRKKVHPFHYTPRO-RYUDHWBXSA-N 269.352 1.269 30 40 CDEB CC/N=C(/N)N1CCN(c2ccccc2OC)CC1 52037169 MBFWOJLFHPPWER-UHFFFAOYSA-N 262.357 1.152 30 40 CDEB CC(C)N1CCO[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21 1565547746 RVJUDWHFPLDCLU-KGLIPLIRSA-N 291.395 1.390 30 40 CDEB N#Cc1cccnc1N1CCC(NC(=O)C2CC2)CC1 30524808 CZKSYSGOVFWGHE-UHFFFAOYSA-N 270.336 1.448 30 40 CDEB O=C(O)C1=C[C@@H](c2ccccc2)C2=C(CCC2=O)N1 100483495 CGACRRCXOUJSOH-JTQLQIEISA-N 255.273 1.959 30 40 CDEB CN(C)C(=O)N1CCN(Cc2ccccc2C#N)CC1 40513737 AIKSWYHVCWVSLY-UHFFFAOYSA-N 272.352 1.357 30 40 CDEB C=CCN1C(=O)COc2ccc(NC(=O)CC)cc21 12295844 ZPWJFDRQURMZCQ-UHFFFAOYSA-N 260.293 1.947 30 40 CDEB Cn1ccc(NC(=O)/C=C/c2ccccc2C#N)n1 12688394 LYXSIZAXKGOIKJ-VOTSOKGWSA-N 252.277 1.944 30 40 CDEB CS(=O)(=O)/N=C(\O)c1cccc(Br)c1 48478775 XEERAOUNDOCRIO-UHFFFAOYSA-N 278.127 1.713 30 40 CDEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(N)cc1 4534915 GGBBLUQSFHVESL-LFIBNONCSA-N 289.360 1.971 30 40 CDEB C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1cccnc1 7146928 IRTGBRKFBASRGX-LLVKDONJSA-N 287.344 1.993 30 40 CDEB CC(C)(C)[C@@H](O)CN1CCN(C[C@@H](C#N)CCC#N)CC1 69925233 HNNFUFMFAXDCMR-CABCVRRESA-N 292.427 1.455 30 40 CDEB C[C@H]1C[C@@H]1/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1 97001299 RZDZUCWISAOHAE-QWRGUYRKSA-N 282.388 1.262 30 40 CDEB C=C(Cl)CSc1nnc(SCC(N)=O)s1 35767424 OJCQRGFLXCOUEG-UHFFFAOYSA-N 281.815 1.960 30 40 CDEB C#CCOC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 58818802 BTVALJOXUUZHLD-ZDUSSCGKSA-N 257.289 1.212 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O 225656822 YCMZQHZMGAQGRY-GRYCIOLGSA-N 283.736 1.559 30 40 CDEB C[C@@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 226628011 FPUULHKIPZJLDQ-RMHZUWNSSA-N 294.310 1.781 30 40 CDEB C=CCN1CCN(C(=O)c2ccnnc2)Cc2cccnc21 96198887 XQOOIMREUMYHHH-UHFFFAOYSA-N 295.346 1.520 30 40 CDEB N#Cc1cccc(C(=O)N2CC[C@@H](Oc3ncccn3)C2)c1 575605097 HRAUJSMGNALIRQ-CQSZACIVSA-N 294.314 1.642 30 40 CDEB C=CCNC(=O)[C@H](C)OC(=O)Cc1noc2ccccc12 7110315 HQYNZHKXMQXQEV-JTQLQIEISA-N 288.303 1.604 30 40 CDEB N#CCCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2145029 SDLAAVSKTBAHSQ-QWHCGFSZSA-N 257.337 1.571 30 40 CDEB biogenic Brc1ccc(/C=N/n2cnnc2)s1 255768 MRBPBYBAHDDTRF-QDEBKDIKSA-N 257.116 1.984 30 40 CDEB NC(=S)N/N=C/c1ccc(OC(F)(F)F)cn1 6512962 IJVCUZQRAIKSLE-LZWSPWQCSA-N 264.232 1.147 30 40 CDEB CCCc1[nH]c(=O)c(C#N)c(COC)c1[N+](=O)[O-] 8613719 VPZYNYOZFHGPMR-UHFFFAOYSA-N 251.242 1.254 30 40 CDEB COn1c(S[C@@H](C)C#N)nc2ccccc2c1=O 542737 WUGOMPQVPCERIR-QMMMGPOBSA-N 261.306 1.459 30 40 CDEB C=CCn1c(=O)c(C(=O)OCC)c(O)c2ccc(C)nc21 100227121 CMZZZWGLBZFQHK-UHFFFAOYSA-N 288.303 1.773 30 40 CDEB Cc1cc(N/N=C/c2ccc3c(c2)OCO3)ncn1 23042574 RKALQHHWMDOKIR-OMCISZLKSA-N 256.265 1.960 30 40 CDEB N#Cc1ccccc1N1CCCN(C(=O)[C@H]2CCOC2)CC1 71834673 DLKUHINJFMTXDY-HNNXBMFYSA-N 299.374 1.633 30 40 CDEB COc1ccc(CN/C(N)=N/C[C@H]2CCCO2)cc1 58157809 IBLXSDLNLGVZBU-CYBMUJFWSA-N 263.341 1.279 30 40 CDEB Cc1n[nH]c(=O)nc1N/N=C/c1ccc(Br)o1 3947324 ZJKHQNCXNCOXHJ-NYYWCZLTSA-N 298.100 1.275 30 40 CDEB O=C1CN(/N=C/c2c(F)c(F)c(F)c(F)c2F)C(=O)N1 8216698 MTJUTUZGHWYGOP-KDFUSNODSA-N 293.151 1.268 30 40 CDEB Cc1cccc(NC(=O)Cn2cnc(C#N)n2)c1C 14142967 HXLWAYPTQCNZRM-UHFFFAOYSA-N 255.281 1.405 30 40 CDEB CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1ccc(N(C)C)cc1 408731869 QFSRALVCKXBXGS-CQSZACIVSA-N 288.351 1.556 30 40 CDEB COc1ccc(/C=N/c2nnc[nH]2)c(OC)c1OC 4510455 AOHHPUHBJSRKAD-AWNIVKPZSA-N 262.269 1.581 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 9950905 RBPZCAXUCIXFSF-UHFFFAOYSA-N 266.322 1.036 30 40 CDEB C=CCNS(=O)(=O)c1ccc(F)c(NC(C)=O)c1 76825737 UBJVJDBHFFTFRK-UHFFFAOYSA-N 272.301 1.248 30 40 CDEB CN(C)C(=NCCNC(=O)C1CCCCC1)N(C)C 195529972 BUGYLJPJMYGOQM-UHFFFAOYSA-N 268.405 1.162 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1cc(OC)c(C)c(OC)c1 133406504 WKCONPBNNHDAEN-SNVBAGLBSA-N 276.292 1.081 30 40 CDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)C2CCC2)CC1 91582817 ZKUJZBGIPXFWGB-OAHLLOKOSA-N 292.427 1.163 30 40 CDEB CNC(=O)O/N=C(\N)[C@@H](O)c1ccc(Cl)cc1Cl 255189504 QGDJTGYZECQIIN-QMMMGPOBSA-N 292.122 1.655 30 40 CDEB C=C(C)[C@H]1CC(=O)[C@@]2(C)[C@H](C1)OC(=O)[C@H]2C(=O)OCC 5707479 HGERLTUMYDBEAD-BTABJRDXSA-N 280.320 1.653 30 40 CDEB N#CCOC(=O)c1cc(Br)ccc1O 5743396 POWLTWVXOQUNHV-UHFFFAOYSA-N 256.055 1.835 30 40 CDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccccc1OC)NC(=O)N2 12346271 BCWZRCZPMUYCRP-CQSZACIVSA-N 299.330 1.331 30 40 CDEB C=C[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC 41069 UAPCZNHPBGRDGW-QMMMGPOBSA-N 294.380 1.500 30 40 CDEB C=CCn1nnc(NC(=O)c2cccc(C)c2OC)n1 10010747 BMHARHQAIIAEIZ-UHFFFAOYSA-N 273.296 1.428 30 40 CDEB CCc1nn2c(N)c(C#N)nnc2c1-c1ccccc1 9287658 GIAHLJJGFCBPTR-UHFFFAOYSA-N 264.292 1.808 30 40 CDEB Cc1cc(C(F)(F)F)nn1[C@H](C)C/C(N)=N/O 12394810 CKMVSSGYZPFFKC-ZCFIWIBFSA-N 250.224 1.908 30 40 CDEB Nc1nc(S)nc(O)c1/N=C\c1ccc2c(c1)OCO2 104195538 PQCHANYBXQLADA-CPSFFCFKSA-N 290.304 1.532 30 40 CDEB Cc1ccc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)o1 103613673 MXXIFIBEFAUNGX-JTQLQIEISA-N 269.260 1.944 30 40 CDEB O=C(O)/C(Cc1ccc(O)c(Br)c1)=N\O 81213644 OTQJUBTXGZWKKA-XFFZJAGNSA-N 274.070 1.612 30 40 CDEB CCCN(CC#N)Cc1cc(=O)n2c(C)csc2n1 58393935 MERKEBPNEKSQQP-UHFFFAOYSA-N 276.365 1.800 30 40 CDEB CN(C)C(=NCCc1cc(F)ccc1F)N(C)C 83053199 JGTRVFMZCUHWOZ-UHFFFAOYSA-N 255.312 1.987 30 40 CDEB CC(C)n1cnnc1[C@@H]1CCCN(c2nccnc2C#N)C1 89894130 RNSNXHSZJMMVPS-GFCCVEGCSA-N 297.366 1.905 30 40 CDEB CC[C@@H]1CN(Cc2cccc(C#N)c2)CCN1C[C@@H](C)O 72279699 OQOZJHLTTGKBND-RHSMWYFYSA-N 287.407 1.835 30 40 CDEB C=CCN(CC=C)S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 97118950 JPLDRLOPYLDQHU-BETUJISGSA-N 272.414 1.883 30 40 CDEB COC(=O)Nc1ccc(CN=C(N(C)C)N(C)C)cc1 95948333 HEYATYLACVKYDL-UHFFFAOYSA-N 278.356 1.844 30 40 CDEB CC(C)CO[C@@H](C)c1noc(Cn2cnc(C#N)n2)n1 75075859 ZWVXUHKEKYZJTB-VIFPVBQESA-N 276.300 1.315 30 40 CDEB Cc1noc([C@@H](C)O/N=C(/N)Cc2cccnc2)n1 89506443 XIXLSHNMAVHEGD-MRVPVSSYSA-N 261.285 1.366 30 40 CDEB Cc1nnc(N2CCn3c(nnc3C3CC3)C2)c(C#N)c1C 89556313 YXWPRLABAINBCS-UHFFFAOYSA-N 295.350 1.454 30 40 CDEB CCS[C@H]1C(C(=O)C(C)C)=C(CC(=O)O)C(=O)N1C 62716294 ZGGIGWDFCYINFY-ZDUSSCGKSA-N 285.365 1.534 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccncc1 409407331 MHGGHEDNDSGJCH-ZDEQEGDKSA-N 267.288 1.223 30 40 CDEB CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)C#N)cc1 218438023 QQFSZSFNKUUEIF-MELADBBJSA-N 278.377 1.371 30 40 CDEB Cc1ccc(S(=O)(=O)OC[C@H]2CCN(C)C2)cc1 79436967 VJTVJXQQQBHVNN-LBPRGKRZSA-N 269.366 1.652 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H]1C=O 225664765 COSXVMMEHCTKAV-HBNTYKKESA-N 258.726 1.666 30 40 CDEB CC[C@H]1CN(CCCCC#N)CCN1C[C@H](C)O 106906940 NXLKWBQIXBALEE-KBPBESRZSA-N 253.390 1.457 30 40 CDEB CN(C(=S)/N=C/N1CCOCC1)c1ccccc1 16188790 XIVIQSYPSLGVNI-SDNWHVSQSA-N 263.366 1.768 30 40 CDEB CC(C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@H]1C(C)C 31167076 LBZXZXIGWNHGTB-LNSITVRQSA-N 284.352 1.079 30 40 CDEB biogenic,in-vitro COc1cc(N2CCN(c3cc(C#N)ccn3)CC2)ncn1 274626667 WGWOPXMVZOYKOL-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB C#C[C@@](C)(CC)NC(=O)Cn1nnc(-c2ccc(C)cc2)n1 94163 NVFLMPNHNQSWIA-INIZCTEOSA-N 297.362 1.567 30 40 CDEB COC(=O)[C@H]1C[C@H](C#N)CN(C(=O)OC(C)(C)C)C1 1857794432 CNESOGOSZDRBOR-ZJUUUORDSA-N 268.313 1.556 30 40 CDEB O=c1ccnc(S[C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)[nH]1 100928113 NRCNEDGJAOISFU-SEOBMOTGSA-N 251.311 1.491 30 40 CDEB C=CCNC(=O)COc1ccc([N+](=O)[O-])c(C)c1 2609894 URMWMRBBHJEKKA-UHFFFAOYSA-N 250.254 1.584 30 40 CDEB CCOC(=O)c1nnn(/N=C\c2ccc(Cl)cc2)c1O 33429154 RZSVMABNJUEUDE-AUWJEWJLSA-N 294.698 1.696 30 40 CDEB C#Cc1cccc(N[C@@H](C)C(=O)NC(=O)NC2CC2)c1 24977147 BXVCVIBBUCXPKI-JTQLQIEISA-N 271.320 1.457 30 40 CDEB COc1cc(C(C)=O)ccc1OCC(=O)O[C@@H](C)C#N 6163190 QYRFZWONOGTBGO-VIFPVBQESA-N 277.276 1.732 30 40 CDEB C[C@H](Cn1cccn1)NCCOc1ccc(C#N)cc1 69390254 NCBKABHZFUQGCN-CYBMUJFWSA-N 270.336 1.812 30 40 CDEB C=CCN1C(=O)NC(=O)/C(=C/c2ccccc2)C1=O 5667906 DTPXALQJHFJSRF-LUAWRHEFSA-N 256.261 1.334 30 40 CDEB CN(CC1CC1)C(=O)CNC(=O)c1ccc(C#N)cc1 69594359 RKPJJHLDXDKPAE-UHFFFAOYSA-N 271.320 1.156 30 40 CDEB C[C@H](NS(=O)(=O)c1ccccc1C#N)c1ccccn1 9220727 RITCWNAGUUXYDE-NSHDSACASA-N 287.344 1.993 30 40 CDEB CCOC(=O)C1CCN(c2ncccc2C#N)CC1 19797686 BGUAQJYMBFFDEI-UHFFFAOYSA-N 259.309 1.733 30 40 CDEB N#CCc1ccc(C(=O)OCCn2cccn2)cc1 89885033 LDXOPFSIMXDMRM-UHFFFAOYSA-N 255.277 1.806 30 40 CDEB C#CCN/C(=N\CC)NCCc1ccn(C(C)C)n1 95963030 VZHFUOZRAHEJDB-UHFFFAOYSA-N 261.373 1.195 30 40 CDEB CC1CC(C#N)(C(=O)N2CC[C@H]3CC[C@@H](C2)N3C)C1 79097328 DMIJYHFURYMNKV-ICRTXTNUSA-N 261.369 1.621 30 40 CDEB CC(=O)C1=C(C)N(N)C(=S)N[C@@H]1c1ccco1 408732171 SXWLEXRYYWHUMF-SNVBAGLBSA-N 251.311 1.248 30 40 CDEB CCN1CCN(/C=C2\C(=O)Oc3ccccc3C2=O)CC1 31830158 FKSKYRKQMUOVRY-QBFSEMIESA-N 286.331 1.310 30 40 CDEB Cc1c(/C=N/CCO)c(O)n2c(nc3ccccc32)c1C#N 3026024 DOUSMCTWFMAOKU-GIJQJNRQSA-N 294.314 1.784 30 40 CDEB CC(=O)Nc1cc2cc(/N=C/N(C)C)ccc2oc1=O 18038111 GWPRGAWTEWNAPC-OVCLIPMQSA-N 273.292 1.973 30 40 CDEB COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@]2(C)O[C@@H]12 104047090 VIORQNDMAWQQCV-KCQAQPDRSA-N 288.255 1.557 30 40 CDEB biogenic N/C(=N\OC(=O)c1ccccc1)c1nccnc1Cl 4286752 FPLAAELYYXOTFZ-UHFFFAOYSA-N 276.683 1.607 30 40 CDEB CC(C)CN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 5009537 POMMUYPUOAXSMS-UHFFFAOYSA-N 270.336 1.731 30 40 CDEB CC(C)(C)C#CC(N1CCOCC1)N1CCOCC1 19324963 PLMSCRUYBQQBKF-UHFFFAOYSA-N 266.385 1.026 30 40 CDEB C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 40480134 FGVMMDMSLFNCPP-LLVKDONJSA-N 298.346 1.171 30 40 CDEB NC(=S)N/N=C(/c1ccccc1)c1ccccc1N 1620689 XQOBSDQOAOJSGJ-LGMDPLHJSA-N 270.361 1.854 30 40 CDEB C[C@@H](CN/C=C1/C=CC=CC1=O)N/C=C1\C=CC=CC1=O 100798256 OWGJODGIHAHWQP-FPEDAYMGSA-N 282.343 1.712 30 40 CDEB C=CCNC(=O)CN1CCCc2cc(OC)ccc21 24973217 TYBZVSGWGHIXRK-UHFFFAOYSA-N 260.337 1.750 30 40 CDEB CC[C@@H]1CN(c2ncccc2C#N)CCN1C[C@H](C)O 106906088 XTVHYXFWMWTSKE-GXTWGEPZSA-N 274.368 1.235 30 40 CDEB C#CCNC(=O)COC(=O)c1c(C)[nH]c2ccccc12 27813180 VVUCSVFPUPXZAY-UHFFFAOYSA-N 270.288 1.383 30 40 CDEB C=CCNC(=O)[C@H](NC(=O)c1cccs1)C(C)C 7131076 OKHFNGTYAYIYOS-LLVKDONJSA-N 266.366 1.805 30 40 CDEB CC#CCN1C(=O)N[C@@H](CCc2ccccc2)C1=O 97144484 BJXBYJRBDMQKRH-ZDUSSCGKSA-N 256.305 1.563 30 40 CDEB Cn1ncnc1SCCOc1ccccc1C#N 97375619 NHCGWBVPYGVFTK-UHFFFAOYSA-N 260.322 1.858 30 40 CDEB CCS[C@@H]1CC[C@@]1(O)CNC(=O)C1(C#N)CCCC1 79001187 HWAPEYJMMRUNMQ-BXUZGUMPSA-N 282.409 1.833 30 40 CDEB C[C@H]1CCC[C@H](OCC(=O)NC2(C#N)CCN(C)CC2)C1 79034501 AGWHEIKWZFLFCQ-KBPBESRZSA-N 293.411 1.686 30 40 CDEB CN(C1(C#N)CCC1)S(=O)(=O)c1cccs1 95995648 OBBUQTVQQQMPDO-UHFFFAOYSA-N 256.352 1.815 30 40 CDEB CS(=O)(=O)OC[C@@H]1CCN(Cc2ccccc2)C1 34289923 XOKVLWYBGMRAFA-CYBMUJFWSA-N 269.366 1.485 30 40 CDEB O=C(CCc1c[nH]c2ccccc12)ON1C(=O)CCC1=O 97956583 OCZQAHPMYJWZAE-UHFFFAOYSA-N 286.287 1.708 30 40 CDEB C[C@@H]1CCC[C@@H](C)N1C(=O)N1CCN(CC#N)CC1 95984122 NKFIWXJAKUSHCG-CHWSQXEVSA-N 264.373 1.510 30 40 CDEB CNC(=O)O/N=C(\N)[C@@H](O)c1ccc(Cl)cc1 255188001 IFXIVMCMTOCQBA-QMMMGPOBSA-N 257.677 1.002 30 40 CDEB C=CCOC1CCN(C(=O)CN(C)c2cnccn2)CC1 83857456 ZGAWODXKFWZERL-UHFFFAOYSA-N 290.367 1.106 30 40 CDEB C=CCC[C@@H](O)CN1CCC[C@H](N2CCCC2=O)C1 96473617 UPPNLRLUBSZXQM-UONOGXRCSA-N 266.385 1.400 30 40 CDEB C=CCN(CC(=O)N1CCCC1)CC(F)(F)F 79028637 HAYOPQWWVMRHEU-UHFFFAOYSA-N 250.264 1.659 30 40 CDEB N#Cc1ncn(C[C@@H](O)c2ccccc2Br)n1 95438900 XLTSPPGFNKGBBV-SNVBAGLBSA-N 293.124 1.646 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccco1 1529454247 MEKQNZDKKXZBLP-OKYNEUALSA-N 282.299 1.667 30 40 CDEB CCC[C@H](O)C[C@@H]1C[C@@H]2O[C@@H]2C=C[C@H](O)C(C)(C)C(=O)O1 1772591328 SVEGOFXIARNYNN-ZSLBOAEBSA-N 298.379 1.564 30 40 CDEB C/C(=N/N=C1\N=C(O)[C@H](CC(=O)O)S1)c1ccco1 6185342 NWYKGPYKLJWIEB-BYODANBRSA-N 281.293 1.906 30 40 CDEB N#C/C(=N\Nc1ccccc1F)C(=N)N1CCOCC1 66815 AHGDOINZUDZQTR-JAYOHMJJSA-N 275.287 1.427 30 40 CDEB CN1CCN(C2CCN(Cc3ccc(C#N)cc3)CC2)C1=O 75131430 CSPFRLLHJZOLRM-UHFFFAOYSA-N 298.390 1.890 30 40 CDEB C=CCO[C@H](C)C(=O)N(CC)CC(=O)NC(C)(C)C 68755196 JCJOMMCVDSAMMD-LLVKDONJSA-N 270.373 1.341 30 40 CDEB CCCN(Cc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 26660150 UBXDSOKTXOIAIS-HNNXBMFYSA-N 292.404 1.957 30 40 CDEB CN1CC[C@@H](C(=O)N(C)Cc2ccc(C#N)cc2)CC1=O 45250590 BQWPPLCPUYOMSX-CQSZACIVSA-N 285.347 1.385 30 40 CDEB CSc1nncn1/N=C/c1ccccc1OCC#N 408814864 QJCZLWMYEOKOAF-OVCLIPMQSA-N 273.321 1.785 30 40 CDEB CN1C(=O)C[C@H](C(=O)O)S/C1=N\c1cccc(F)c1 13689288 MMEVBVKZHCNGEA-USPJWIJHSA-N 282.296 1.862 30 40 CDEB C=CCNc1nc(N)c([N+](=O)[O-])c(N2CCC(C)CC2)n1 5163635 ZBNAOOIVWMHRAP-UHFFFAOYSA-N 292.343 1.801 30 40 CDEB CC(=O)c1c(C)[nH]c(C(=O)Cn2cnc(C#N)n2)c1C 14143350 LXMPKOOLTNSWBH-UHFFFAOYSA-N 271.280 1.180 30 40 CDEB N#Cc1cccc(NC(=O)N[C@H](CCO)C2CC2)c1 71921821 QGHPLEBWDLPMKQ-CYBMUJFWSA-N 259.309 1.841 30 40 CDEB CC(C)n1ccc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n1 95397970 QYROYFGJOXOVFU-UHFFFAOYSA-N 299.334 1.042 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)COC 218425453 PPLHRBSQRBWXEU-MJBXVCDLSA-N 297.351 1.883 30 40 CDEB C#Cc1cccc(NC(=O)C(=O)N2CCO[C@H](C)[C@@H]2C)c1 190033575 ZMGCFSSOJAOLSI-NWDGAFQWSA-N 286.331 1.242 30 40 CDEB Cc1cccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)c1C 256046359 FLOJKSIQZALZOA-UHFFFAOYSA-N 296.378 1.508 30 40 CDEB CN(C)C(=O)[C@H]1CCCN1c1ccc(C#N)cc1F 98018544 CPNITUXZEWUUAJ-CYBMUJFWSA-N 261.300 1.754 30 40 CDEB N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 4156410 NLTQCKKCLYXEFD-XCCSTKFXSA-N 264.284 1.870 30 40 CDEB COC(=O)CN/C=C\C(=O)c1ccc(Cl)cc1 2025460 UQQJFRQSXJMHJG-SREVYHEPSA-N 253.685 1.799 30 40 CDEB N#CC(C#N)=c1ccc2cc(=C(C#N)C#N)ccc2c1 2522749 JLTPSDHKZGWXTD-UHFFFAOYSA-N 254.252 1.236 30 40 CDEB in-vitro COC(=O)Cc1csc(/N=C(\O)c2ccc[nH]c2=O)n1 31762908 SBJVRZJQWKHYBT-UHFFFAOYSA-N 293.304 1.183 30 40 CDEB COC[C@H](C)NC(=O)C(=O)Nc1cc(Cl)ccc1C#N 9981337 QSQSSZNTYIDWCZ-QMMMGPOBSA-N 295.726 1.301 30 40 CDEB CC(=O)C[C@@]1(C(C#N)C#N)C(=O)Nc2ccccc21 78115 GRPKWIRWYMIOIE-AWEZNQCLSA-N 253.261 1.519 30 40 CDEB N#Cc1ccccc1N1C(=O)c2ccccc2S1(=O)=O 811699 ZWLCWNQRFUKXAJ-UHFFFAOYSA-N 284.296 1.907 30 40 CDEB Cc1ccc(S(=O)(=O)OC[C@H]2CCC(=O)O2)cc1 2572155 MGAXYKDBRBNWKT-SNVBAGLBSA-N 270.306 1.406 30 40 CDEB C#CCNC(=O)[C@H](C#N)C(=O)C[C@@H](C)c1ccc(F)cc1 101118522 YEPNLCZJZQXQTQ-BXUZGUMPSA-N 286.306 1.778 30 40 CDEB N#CCc1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1 8127106 MYYGYMDKXYYXDM-UHFFFAOYSA-N 285.303 1.230 30 40 CDEB CC[C@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H]2C 102760335 MDEREIJXLWDTJX-PLKZCJTGSA-N 258.281 1.699 30 40 CDEB C=CCOCCN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O 104973728 UPGPDPMHQNSWIX-QWRGUYRKSA-N 269.728 1.707 30 40 CDEB CCCn1nc(C(=O)NCc2cccc(C#N)c2)ccc1=O 44908863 JWEMMSVDPTYBJB-UHFFFAOYSA-N 296.330 1.455 30 40 CDEB O=[N+]([O-])c1ccc(S(=O)(=O)OCC(F)(F)F)cc1 12759644 NWMYQQUAXHWACZ-UHFFFAOYSA-N 285.199 1.862 30 40 CDEB C#CCNC(=O)c1cnn(-c2cccc(C)c2)c1C 12953289 GKUZKIJSPVZMAE-UHFFFAOYSA-N 253.305 1.852 30 40 CDEB Cc1nc(C(=O)N2CC[C@@](C)(C(=O)O)C2)ccc1C#N 62913167 OASMHIRSRCCUQM-CQSZACIVSA-N 273.292 1.199 30 40 CDEB CCCN(CCC)C(=O)C[n+]1cccc(/C=N/O)c1 15974049 SRSUTQHHGBPPKE-XNTDXEJSSA-O 264.349 1.431 30 40 CDEB C#CCNC(=O)CN(C)Cc1ccccc1Br 16388571 KFESROYOBCGDNA-UHFFFAOYSA-N 295.180 1.630 30 40 CDEB C#CCNC(=O)c1cc(OC)ccc1Br 9376633 AADPBHXEXFDRPV-UHFFFAOYSA-N 268.110 1.821 30 40 CDEB C/N=C(/N[C@@H]1C[C@@H]1C)N1CCC(OCCCOC)CC1 97021783 DSSAKEZAJLAFIC-GXTWGEPZSA-N 283.416 1.488 30 40 CDEB CC[C@@H](C)S(=O)(=O)/N=C(\O)c1scnc1C 97107171 CDLZLPZWEIVALK-ZCFIWIBFSA-N 262.356 1.884 30 40 CDEB Cc1cc(C(=O)O[C@@H](C)C#N)ccc1N1CCNC1=O 95955555 AXSLXLHLTFPLQR-JTQLQIEISA-N 273.292 1.594 30 40 CDEB N#Cc1nccnc1NCCCOC1CCOCC1 78338773 MMVMEDQRYYJTTJ-UHFFFAOYSA-N 262.313 1.346 30 40 CDEB Cn1nccc1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 97378115 MCNQRHNFJDEQPN-UHFFFAOYSA-N 282.303 1.195 30 40 CDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1cccc(F)c1 96524533 MKPLDPZKJJFOGU-WBGQNJONSA-N 259.302 1.827 30 40 CDEB N#Cc1ccccc1OCCN1CCCS(=O)(=O)CC1 96405376 FCZADVBZFQKCEP-UHFFFAOYSA-N 294.376 1.058 30 40 CDEB C=CCCC(=O)NCC1CCN(c2ncc(F)cn2)CC1 618255611 UBOUXOAJUYVRBX-UHFFFAOYSA-N 292.358 1.915 30 40 CDEB CCOC(=O)[C@@]1(C#N)C(C)(CC)[C@]1(C#N)C(=O)OCC 185454 GDEAAWFIYHHZMF-KBPBESRZSA-N 278.308 1.562 30 40 CDEB CC1(C)OC(=O)C(=NNc2ccccc2Cl)C(=O)O1 1584298 LOIXKPKJCKVTLA-UHFFFAOYSA-N 282.683 1.944 30 40 CDEB CC1(C)OC(=O)C(=Cc2cccc(C#N)c2)C(=O)O1 1624764 WQMSWIOHDAPFIP-UHFFFAOYSA-N 257.245 1.778 30 40 CDEB C#CCNC(=O)[C@H]1CCCN(c2ccc(Cl)nn2)C1 40513694 GVYLSALSYIYVBN-JTQLQIEISA-N 278.743 1.096 30 40 CDEB CCNC(=S)N/N=C/c1cc(OC)c(O)c(OC)c1 6497298 KVUZNOIJGRJWPZ-VGOFMYFVSA-N 283.353 1.227 30 40 CDEB Cc1nc(C(=O)N2CCCC[C@H]2C(=O)O)ccc1C#N 36974767 IVJKXRWRKMDSCG-LBPRGKRZSA-N 273.292 1.341 30 40 CDEB CCCC(=O)N1CCC[C@H]1C(=O)[C@H](C#N)C(=O)NC(C)C 102944293 AIPKEVHXEOELQA-RYUDHWBXSA-N 293.367 1.011 30 40 CDEB C[C@@H]1C[C@H]1CNC(=O)N1CCN(c2cc(C#N)ccn2)CC1 47098469 UJUFOGKXLLMJAS-OCCSQVGLSA-N 299.378 1.441 30 40 CDEB Cc1cc(NC(=O)CN(C)c2ncccc2C#N)no1 48391435 UVOOHDCNXAEWHE-UHFFFAOYSA-N 271.280 1.325 30 40 CDEB COC(=O)[C@H](C#N)C(=S)NC(=O)c1ccccc1 3881269 XCRSQVFTGOZOER-SECBINFHSA-N 262.290 1.057 30 40 CDEB CNC(=NCCc1coc(-c2ccc(C)cc2)n1)NC 66246398 SPUMTNQVFHPIOW-UHFFFAOYSA-N 272.352 1.987 30 40 CDEB COC(=O)c1cc(Br)cc2[nH]nc(C#N)c12 14983057 LDHQAQFDWZUAOH-UHFFFAOYSA-N 280.081 1.984 30 40 CDEB N#Cc1ccccc1OS(=O)(=O)c1nccs1 89809557 LFCFCEOWBGQPQV-UHFFFAOYSA-N 266.303 1.782 30 40 CDEB CC(=O)N1CC[C@H](NCc2cccc(C#N)c2)[C@@H](C)C1 89937551 VWXOOWFRPJGELB-LRDDRELGSA-N 271.364 1.905 30 40 CDEB COC[C@@](C)(C#N)NC(=O)Cc1c(Cl)cccc1OC 97142373 OQNUCHDSNNPAGQ-CQSZACIVSA-N 296.754 1.936 30 40 CDEB C[C@H](C#N)NC(=O)CCOc1ccc([N+](=O)[O-])cc1 89527357 VQEVIVRZHYGESK-SECBINFHSA-N 263.253 1.392 30 40 CDEB CCOC(=O)c1cc(-c2ccccc2)nn(CC#N)c1=O 225963915 CIVYWSXQRZBUNR-UHFFFAOYSA-N 283.287 1.611 30 40 CDEB COCCN1CCC(NC(=O)c2ccc(C#N)cc2)CC1 85468027 VKHURQGSFQBEBA-UHFFFAOYSA-N 287.363 1.399 30 40 CDEB CCn1cc(Br)cc1/C(O)=N/S(C)(=O)=O 96403325 METQYLOFGQQWKV-UHFFFAOYSA-N 295.158 1.535 30 40 CDEB COC(=O)[C@@H]1C[C@H](O)CN1CC#Cc1ccc(Cl)cc1 95415861 KTCRRXULPYPECJ-KBPBESRZSA-N 293.750 1.300 30 40 CDEB C[C@@H]1CN(C)CCN1C(=O)Cc1ccc(C#N)cc1 89938059 GIPXDVTYZAWZPY-GFCCVEGCSA-N 257.337 1.263 30 40 CDEB C=CCO[C@@H]1CCN(C(=O)c2ccc3[nH]cnc3c2)C1 96502620 VIIOQVSNPSXOKK-GFCCVEGCSA-N 271.320 1.980 30 40 CDEB CNC(=O)C1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 12640371 VKYBNGIQYCCVCK-UHFFFAOYSA-N 288.307 1.429 30 40 CDEB C=CCNC(=O)[C@@H](C)N1CCC(N2CCCCC2)CC1 26439498 MRCQYYJWOQSBHI-CQSZACIVSA-N 279.428 1.627 30 40 CDEB Cn1cc(C[C@@H](C=O)CNC(=O)OC(C)(C)C)cn1 98095863 JWIDTJXINOQSNT-LLVKDONJSA-N 267.329 1.302 30 40 CDEB C=CCNC(=O)COc1cccc(Cl)c1C#N 90825024 OHOLIRDHENZWFW-UHFFFAOYSA-N 250.685 1.893 30 40 CDEB COC(=O)C1CC(C)(C)N(OC(C)=O)C(C)(C)C1 2525826 CEOYQDAGXCYAQM-UHFFFAOYSA-N 257.330 1.907 30 40 CDEB in-vitro 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N#C[C@@H]1COCCN1C(=O)c1cccc2ncccc12 78997503 ZUKXZAIMIWBCAY-LLVKDONJSA-N 267.288 1.599 30 40 CDEB CCCCCCCCc1nnc(SC)n(N)c1=O 198561076 OBBPFJDOKLWDJH-UHFFFAOYSA-N 270.402 1.977 30 40 CDEB C=CCNC(=O)[C@]1(C)CC(c2ccccc2OC)=NO1 96193111 KPJKVNKLRCWEDO-HNNXBMFYSA-N 274.320 1.881 30 40 CDEB CC(C)CN1CCO[C@@H](CNc2ncccc2C#N)C1 60847384 KDLKNRONKZQPBN-AWEZNQCLSA-N 274.368 1.722 30 40 CDEB COc1ccccc1/C=N/Nc1ncnc2[nH]cnc12 4106441 IHHPDQCNVKEQNT-NGYBGAFCSA-N 268.280 1.808 30 40 CDEB CCCCNC(=O)C[C@H]1S/C(=N/CC)N(CC)C1=O 12377713 MVXUPXZUORBHGL-WBNXYMAISA-N 285.413 1.633 30 40 CDEB COc1cc2ncn(CCC#N)c(=O)c2cc1OC 12772174 ZYNWPBBKMQBYGP-UHFFFAOYSA-N 259.265 1.327 30 40 CDEB C=CCNC(=O)[C@@H]1[C@@H](C(=O)OC(C)C)[C@H]2C=C[C@H]1C2 100074653 JSVIJARUYPNZRY-CYDGBPFRSA-N 263.337 1.679 30 40 CDEB CCCOC[C@@](C#N)(c1ccccc1)N(C)C(N)=O 1595672 DDHDSSSTUSRBNL-AWEZNQCLSA-N 261.325 1.843 30 40 CDEB CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1 2010417 WUZNHSBFPPFULJ-UHFFFAOYSA-N 252.709 1.813 30 40 CDEB C[C@]12CN(/N=C/c3cccnc3)[C@]3(C(N)=O)C[C@@H]1CC[C@@]23C 100920499 HMZOQEFENQFUCH-VYACPZEKSA-N 298.390 1.782 30 40 CDEB Cn1ccnc1CC1CCN(c2nccnc2C#N)CC1 105793672 OIWUTUOZBMOXAQ-UHFFFAOYSA-N 282.351 1.541 30 40 CDEB C#CCC(C)(C)OC[C@@H](O)CN1CCC(C)CC1 28295207 OKRXRMFIBIXNKG-AWEZNQCLSA-N 253.386 1.898 30 40 CDEB C[C@@H](O)CNC1=C(Cl)C(=O)c2ccccc2C1=O 100941700 MVDXDLGUHQXZLI-SSDOTTSWSA-N 265.696 1.486 30 40 CDEB N#CCN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O 12775867 FYHFLLUBKDIZIH-UHFFFAOYSA-N 287.319 1.270 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccco1 17304980 YKEKOWDYGRDABZ-UHFFFAOYSA-N 299.330 1.705 30 40 CDEB CC[C@@H](C)/N=C(\N)NC[C@H](c1ccco1)N(C)C 69772010 DLLWCTHPBVDHRZ-GHMZBOCLSA-N 252.362 1.585 30 40 CDEB CCOc1cc(C#N)ccc1O[C@@H](C)C(=O)NC(=O)NC 6540797 BIZCIMQSWQGIDP-VIFPVBQESA-N 291.307 1.180 30 40 CDEB C=CCNC(=O)N[C@@H]1CCCN(c2cccc(F)c2)C1=O 69982426 SQROPJMQMNKSFC-CYBMUJFWSA-N 291.326 1.806 30 40 CDEB C#CCOc1ccc(NC(=O)N2CC(N(C)C)C2)cc1 97234862 JFICRJJZWCNWOK-UHFFFAOYSA-N 273.336 1.476 30 40 CDEB CCOC(=O)c1nnn(/N=C\c2ccc(F)cc2)c1O 33429156 XWVZHOCLEWCMPL-AUWJEWJLSA-N 278.243 1.182 30 40 CDEB CCO[C@@H]1C[C@@H](O)C12CCN(c1ccc(C#N)nc1)CC2 195535341 LGTNTKVBBRZELE-HUUCEWRRSA-N 287.363 1.710 30 40 CDEB C=CCO[C@H]1C[C@H]2CN(Cc3ccncc3)CCN2C1 96054985 UKFCDXYLROZUFX-HOTGVXAUSA-N 273.380 1.543 30 40 CDEB CN(C)C(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1 96186559 DRGYJOFLRRHEFR-JYJNAYRXSA-N 299.374 1.378 30 40 CDEB C=CCN1CC[C@@H]2OCCC[C@]2(COCC(=O)N(C)C)C1 96065045 YNIWLIHBTRUNIP-GOEBONIOSA-N 296.411 1.148 30 40 CDEB CCOC[C@]1(C#N)[C@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O 252516688 VXUOCSCKCWWYRI-MGPQQGTHSA-N 297.351 1.883 30 40 CDEB C#C[C@@]1(C)CN1n1c(CC)nc2ccccc2c1=O 5341826 NINJQPFPVCIHOW-MYJWUSKBSA-N 253.305 1.302 30 40 CDEB CC(=O)O/N=C(\C)c1ccc(OC(C)=O)cc1OC(C)=O 5382215 XKNOTTJVKKEVSQ-OVCLIPMQSA-N 293.275 1.824 30 40 CDEB N#CCC[C@@H](C#N)CN1CCN(c2nccs2)CC1 25306864 BENJEWZXHFAJOU-LBPRGKRZSA-N 275.381 1.709 30 40 CDEB N#Cc1ccc(S(=O)(=O)NCCCOCC2CC2)cc1 21700759 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30 40 CDEB Cc1ccc(C(=O)C[n+]2nc(C)n(N)c2C)cc1C 27788885 XRXJBDHYMDTMLH-UHFFFAOYSA-N 259.333 1.001 30 40 CDEB C=CCNC(=O)CSc1nnc(C2CC2)n1C1CC1 12999221 WNGYJLBZQMZOJY-UHFFFAOYSA-N 278.381 1.885 30 40 CDEB N#CCn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21 3906813 LUHLGYYEKXASCQ-UHFFFAOYSA-N 291.310 1.735 30 40 CDEB C=C(Br)CN1CCO[C@@H](CC(=O)OC)C1 83884682 IZPBDMBOKMRVPT-VIFPVBQESA-N 278.146 1.159 30 40 CDEB N#C[C@@H]1COCCN1C(=O)[C@@H]1SCCc2sccc21 89885368 RGSOTLWCDUTOES-BXKDBHETSA-N 294.401 1.829 30 40 CDEB C#CCOc1cccc(COC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1 72270461 MWZUDNNDWVVXOP-STQMWFEESA-N 275.260 1.407 30 40 CDEB C#CCN1CCN(c2noc(-c3ccccc3)n2)CC1 97096551 FEPWQUSKLIEQNR-UHFFFAOYSA-N 268.320 1.492 30 40 CDEB Cc1nc([C@@H]2CCCN2CCn2cc(C#N)cn2)no1 84281003 VETYPMUDNIZREK-LBPRGKRZSA-N 272.312 1.283 30 40 CDEB C[C@@H]1CCN(C(=O)NCCOc2ccc(C#N)cc2)C1 84697750 IFEKFEVYXPVGSH-GFCCVEGCSA-N 273.336 1.988 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(C#N)C=O 218416975 YYEXZRYRMIUMTQ-MCIONIFRSA-N 277.345 1.604 30 40 CDEB CCNC(=S)/N=C(\c1ccccc1)N1CCOCC1 226751996 XAAIXYNIKPMZAI-DTQAZKPQSA-N 277.393 1.660 30 40 CDEB Cc1nn2c(O)c(C#N)nnc2c1-c1ccccc1 40163983 JHPVJVXUTNZNTG-UHFFFAOYSA-N 251.249 1.677 30 40 CDEB C=CCO[C@@H]1CO[C@]2(CCCN(c3nncs3)C2)C1 96223599 DPJVOWGTWLLQBS-WCQYABFASA-N 281.381 1.869 30 40 CDEB N/C(=N/Cc1ccccc1OC(F)F)N1CCOCC1 252491865 LXWJJQRPXNDKRD-UHFFFAOYSA-N 285.294 1.435 30 40 CDEB CS[C@H](CO)[C@@H](C)Nc1ccc(C#N)cc1[N+](=O)[O-] 76018850 KFIHSHRIDVLAPP-PRHODGIISA-N 281.337 1.991 30 40 CDEB O=C(Oc1ccccc1/C=N\n1cnnc1)c1cccnc1 452426 XAXQOIDPRORNCS-OCKHKDLRSA-N 293.286 1.775 30 40 CDEB N/C(=N\S(=O)(=O)c1ccc(N)cc1)c1ccccc1 6013576 ITAWITJUJFQWEJ-UHFFFAOYSA-N 275.333 1.363 30 40 CDEB COC(=O)c1nn(-c2ccccc2)c(=O)cc1N=[N+]=[N-] 16958273 HMMPPCZOBHWJEZ-UHFFFAOYSA-N 271.236 1.961 30 40 CDEB N#Cc1ccc(N2CC[C@@H](COc3cnccn3)C2)nc1 2298184022 JCVOMKVNRZBPOV-CYBMUJFWSA-N 281.319 1.649 30 40 CDEB C=CCN(CC=C)S(=O)(=O)N1CCC[C@@H](C)C1 40071719 MYDFTVZVSUJHKA-GFCCVEGCSA-N 258.387 1.637 30 40 CDEB N#C[C@@]12C(=O)NC(=O)[C@@]1(C#N)C2c1ccccc1Cl 100227684 DRMRIWSSOXILTJ-CHWSQXEVSA-N 271.663 1.114 30 40 CDEB C=CCO[C@@H](C)n1c(=O)cc(C)n([C@@H](C)OCC=C)c1=O 1634926 LIWJALROXHOYQH-OLZOCXBDSA-N 294.351 1.761 30 40 CDEB COC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N 3846704 MJWXFVHRRPFWRM-BJJXKVORSA-N 286.331 1.704 30 40 CDEB N#C[C@@H](C(=O)/C=C/c1ccco1)C(=O)N1CCSCC1 102759078 XRUDIRAELOIEPN-PCAWENJQSA-N 290.344 1.577 30 40 CDEB N#Cc1ccc(NC[C@H](CO)Cc2ccco2)nc1 13005495 ILVSKRRAEVKJSQ-GFCCVEGCSA-N 257.293 1.809 30 40 CDEB Cc1cc(CN(C)C(=O)c2ccc(C#N)c(C)n2)no1 25139049 DGSCKONMZWFYRL-UHFFFAOYSA-N 270.292 1.830 30 40 CDEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCOCC1 16446403 ZQXQBTLOQSSJNF-LBPRGKRZSA-N 265.357 1.050 30 40 CDEB CC(=O)c1ccccc1OCCn1cnc(C#N)n1 14143664 IOSXSUVYXMTLIK-UHFFFAOYSA-N 256.265 1.431 30 40 CDEB CCC1(CC)C(=O)N=C(O)N/C1=N\CCc1cnc[nH]1 5486520 ANEMUHCVEZBEAC-UHFFFAOYSA-N 277.328 1.201 30 40 CDEB Cc1ccn(Cc2cccc(C#N)c2)c(=O)c1[N+](=O)[O-] 89700622 PEWAEWJGKCSEOR-UHFFFAOYSA-N 269.260 1.985 30 40 CDEB N#Cc1cccc(OCCNC2(C(N)=O)CCCCC2)c1 89780711 XLBIILKMYMAJSM-UHFFFAOYSA-N 287.363 1.715 30 40 CDEB C=C(C)CN1CCC(NC(=O)c2ccc(O)cc2O)CC1 96003816 IGMUGBUMTRNXRW-UHFFFAOYSA-N 290.363 1.868 30 40 CDEB COc1cc(/C=N\N2C(=O)CSC2=S)cc(OC)c1 409329624 GPMKNNPMSILVKA-MLPAPPSSSA-N 296.373 1.898 30 40 CDEB C#CCNC(=O)NC[C@H](O)c1ccc(OC(C)C)cc1 96407795 BFKWFCXPOUKNNR-AWEZNQCLSA-N 276.336 1.440 30 40 CDEB CCCN(Cc1cccc(C#N)c1)[C@@H]1CCS(=O)(=O)C1 71856394 NCGMFCIUIBGYHQ-OAHLLOKOSA-N 292.404 1.957 30 40 CDEB CC[C@H](C)[C@H](Nc1ncc(C#N)cc1Cl)C(N)=O 84721375 VOASNWHRMFCIDD-XVKPBYJWSA-N 266.732 1.919 30 40 CDEB CCOc1ncc(C(=O)NC2(C#N)CC2)cc1Cl 84802869 UNUFBYIQOIFTFL-UHFFFAOYSA-N 265.700 1.920 30 40 CDEB CC(=O)ON=C(C)C(=NOC(C)=O)c1ccccc1 408847131 ZRMZLDFKNKDPGA-UHFFFAOYSA-N 262.265 1.893 30 40 CDEB CC[C@H](C)NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 32738544 PUUUOMVWYPLOSK-VIFPVBQESA-N 275.352 1.711 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)CO 225635889 OUNXBPCSWYILCM-MGPQQGTHSA-N 295.360 1.098 30 40 CDEB C=CCN(C)S(=O)(=O)c1ccc(C(=O)O)cc1 41325269 NTIZOERQCSXKJX-UHFFFAOYSA-N 255.295 1.191 30 40 CDEB C#CCNC(=O)N1CCO[C@H](Cc2ccccc2)C1 95988596 GDMWMLIYPRZKHR-CQSZACIVSA-N 258.321 1.273 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1C#N 252515005 FSQXCUXYKLTCKP-ZWKOPEQDSA-N 279.317 1.456 30 40 CDEB C#CCN(Cc1ccc(C)cc1)S(=O)(=O)[C@H](C)COC 96410370 JUNYAXJQYYPJCX-CQSZACIVSA-N 295.404 1.795 30 40 CDEB Cc1ccnc(NS(=O)(=O)c2ccc(C#N)cc2)n1 195562380 TVWHXCKTUHPWTE-UHFFFAOYSA-N 274.305 1.458 30 40 CDEB Cc1cc([N+](=O)[O-])nn1C[C@@H](O)c1ccc(C#N)cc1 195562218 LBADVBGOKMLAEG-GFCCVEGCSA-N 272.264 1.705 30 40 CDEB C[C@@](O)(C#Cc1ccccc1)CN1CCC[C@@H]1C(=O)O 5534699 DXQYIMQYFZAODR-GDBMZVCRSA-N 273.332 1.338 30 40 CDEB C=CCn1c(=O)n(CC)c(=O)c2[nH]c(C(F)(F)F)nc21 13207504 BRILHRMXIUOSBN-UHFFFAOYSA-N 288.229 1.111 30 40 CDEB C=CCN[C@H](N)SCCCCS[C@H](N)NCC=C 19324054 PNURLCSKFYRWSU-TXEJJXNPSA-N 290.502 1.269 30 40 CDEB C=CCOc1ccc(Cl)cc1/C=N/n1nnnc1N 5480629 INBJBDXJSXOAHR-VGOFMYFVSA-N 278.703 1.356 30 40 CDEB N#CCCN1CCN(S(=O)(=O)c2ccccc2F)CC1 24169659 HBLSCUDPZYCZPL-UHFFFAOYSA-N 297.355 1.046 30 40 CDEB Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2O)n1 86490 NVGCDJZHZBZZAY-CXUHLZMHSA-N 296.334 1.977 30 40 CDEB CCOC(=O)/C(Cc1cnc2ccccc2n1)=N/O 104058104 NYFJHQLEBYNMKH-FOWTUZBSSA-N 259.265 1.566 30 40 CDEB C=C(C)CN1CCN(S(=O)(=O)c2c(C)noc2C)CC1 34863261 CBQOWQGFUYRGRR-UHFFFAOYSA-N 299.396 1.174 30 40 CDEB C=C(Cl)COC(=O)c1nn(C)c(=O)c2ccccc12 44867751 ZZEYDBTZLQRJHX-UHFFFAOYSA-N 278.695 1.843 30 40 CDEB N#CCN(CC(=O)N1CCc2ccccc21)C1CC1 58356946 SIABAMUHTJXZHF-UHFFFAOYSA-N 255.321 1.564 30 40 CDEB CCOc1ccc(C(=O)CCC(=O)N(CC#N)CC#N)cc1 58309679 JXNROCYWKBCPSQ-UHFFFAOYSA-N 299.330 1.924 30 40 CDEB C[C@@H](C#N)CN(C)C(=O)c1ccc(NC2CC2)nc1 49424598 OXWXHJAIMLPNFL-JTQLQIEISA-N 258.325 1.888 30 40 CDEB O=C(C[C@@H]1S/C(=N\c2ccccc2)NC1=O)NC1CC1 4218713 LNODMCWZZCWRKU-NSHDSACASA-N 289.360 1.574 30 40 CDEB C=CCn1c(SCC(=O)NC)nc2ccccc2c1=O 6637265 JBYQVHNIEHZUMX-UHFFFAOYSA-N 289.360 1.421 30 40 CDEB C=CCN(CC(=O)O)S(=O)(=O)N(C)C1CCCCC1 92463807 NIMPRUFKEHWUBK-UHFFFAOYSA-N 290.385 1.068 30 40 CDEB N/C(=N/Cc1nc(C2CC2)no1)NCc1ccco1 72280354 OWLZOWSTHSNFSI-UHFFFAOYSA-N 261.285 1.145 30 40 CDEB C=CCC[C@@H](O)CN1CCN(CC2CCOCC2)CC1 97228046 JJSSNCSWOGBYBG-MRXNPFEDSA-N 282.428 1.358 30 40 CDEB C#CC[C@@H](NC(=O)C[C@@H](C)c1ccc(F)cc1F)C(N)=O 95441594 NBBZGAONPHLVPE-NOZJJQNGSA-N 294.301 1.452 30 40 CDEB CN1CCCCC/C1=N\S(=O)(=O)c1cccc(N)c1 36379478 FWKBSTOSBAALMT-FYWRMAATSA-N 281.381 1.862 30 40 CDEB N#Cc1ccsc1N1CC[C@H](N2CC[C@@H](CO)C2)C1=O 195544178 ADCRWDGQOGDMTA-PWSUYJOCSA-N 291.376 1.039 30 40 CDEB C=C(C)COCCNC(=O)N1CCC[C@@H]1[C@H]1CCCO1 225459956 ZJRXSPCMXPDFBR-ZIAGYGMSSA-N 282.384 1.932 30 40 CDEB C=CCN(C)C(=O)NCCc1cccc([N+](=O)[O-])c1 195570708 FMMDYXRBJOTUBJ-UHFFFAOYSA-N 263.297 1.965 30 40 CDEB C=CCN(CCOC)c1cc(N2CCSCC2)ncn1 192360032 MQNHMIJJTOPNDK-UHFFFAOYSA-N 294.424 1.669 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc[nH]n1 48798791 QTYLOVKTGLMKDX-SECBINFHSA-N 256.265 1.687 30 40 CDEB COc1ccc(OC)c(CCN=C(N(C)C)N(C)C)c1 252484237 FSJQRKBWILXAHW-UHFFFAOYSA-N 279.384 1.726 30 40 CDEB C=C(C)COCCNC(=O)N1CCC[C@@H]2CN(C)CC[C@H]21 97049531 XZGQORJHCCFCKB-HUUCEWRRSA-N 295.427 1.705 30 40 CDEB C[C@@H](C#N)N1CCC[C@H](C(=O)NCC(F)(F)F)C1 97372052 GQTZIVJTTIBKFF-IUCAKERBSA-N 263.263 1.289 30 40 CDEB N#Cc1ccc(NCC2(O)CCS(=O)(=O)CC2)c(F)c1 84927438 KCHZRKVJXGDVBL-UHFFFAOYSA-N 298.339 1.049 30 40 CDEB CCn1c(C)cc(C(=O)Cn2c(N)nc(C#N)c2C#N)c1C 12734235 XSWMRYURMOYZTG-UHFFFAOYSA-N 296.334 1.530 30 40 CDEB COc1c2c(cc3c1[C@H](C#CCO)[N+](C)(C)CC3)OCO2 12891692 LHIOXXYKAYAEIY-LBPRGKRZSA-N 290.339 1.093 30 40 CDEB biogenic N/C(=N/O)c1cccc(I)c1 6505801 ZJZWHLKOOXUKIV-UHFFFAOYSA-N 262.050 1.386 30 40 CDEB C#CCNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 23623902 ONVXWJFBACSTIA-UHFFFAOYSA-N 288.322 1.427 30 40 CDEB O=C1C(Cl)=C(N2CCOCC2)C(=O)c2ccccc21 21268 KRGINZFLXQKIQZ-UHFFFAOYSA-N 277.707 1.848 30 40 CDEB COc1cc(/C=N/OC(C)=O)cc(OC)c1OC 336617 BFTACGLSCRINHM-NTUHNPAUSA-N 253.254 1.609 30 40 CDEB N#Cc1cccc(C(=O)NCCc2nnc3ccccn23)c1 21866683 BCLASBPQQZUJMP-UHFFFAOYSA-N 291.314 1.573 30 40 CDEB C#CCN1CCC[C@@H]1COC(=O)c1cc(C#N)cn1C 89754978 HQXUTXWPWNNLQZ-CYBMUJFWSA-N 271.320 1.151 30 40 CDEB N#CC1(C(=O)NC[C@@H](O)c2cccs2)CCCC1 89799940 XXBMXBWRBKKVRS-SNVBAGLBSA-N 264.350 1.982 30 40 CDEB C/N=C(\NC)NCc1ccc(-n2cnc3ccccc32)nc1 58185355 IOXRUYCGXZVJHU-UHFFFAOYSA-N 294.362 1.715 30 40 CDEB Cc1nn(CC(=O)N[C@@](C)(C#N)C2CC2)c(C)c1[N+](=O)[O-] 10216273 GUVQPLVTHNRARH-ZDUSSCGKSA-N 291.311 1.217 30 40 CDEB CN(C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C1(C#N)CCC1 58430075 NZDGDASFQXYGAT-GFCCVEGCSA-N 289.379 1.682 30 40 CDEB C=CCOc1ccccc1C(=O)N[C@@H](C)C(=O)N(C)C 48220726 QVPKMZKSTGQREZ-NSHDSACASA-N 276.336 1.458 30 40 CDEB C#CCNC(=O)NC[C@@H]1CCN(CCc2ccccc2)C1 69736853 RLCNNZGAKMVJMU-INIZCTEOSA-N 285.391 1.483 30 40 CDEB C[C@H]1SC(N/N=C/c2ccc(O)c(O)c2)=NC1=O 4962156 GEMXKURJSRXTMT-HDDZKMFUSA-N 265.294 1.039 30 40 CDEB CC1(C)Cc2c(C#N)c(N)n(CCO)c(=S)c2CO1 9184317 UBNDZXPNEFXXDS-UHFFFAOYSA-N 279.365 1.515 30 40 CDEB CC[C@H](CC#N)NC(=O)Nc1cnn(C[C@H]2CCCO2)c1 97141432 SRPQKDCQCZBJGK-DGCLKSJQSA-N 291.355 1.876 30 40 CDEB N#Cc1cnn(CCN2CCC[C@@H]2c2noc(C3CC3)n2)c1 84335652 TUMKVDXAQOQBMJ-CYBMUJFWSA-N 298.350 1.852 30 40 CDEB C=CCN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 72577097 WIIKOCQXNOKZEQ-UHFFFAOYSA-N 284.356 1.318 30 40 CDEB C=CCn1cccc(C(=O)N(C)[C@H](C)C2CC2)c1=O 95437188 GZWKWVLZRGYHGE-LLVKDONJSA-N 260.337 1.905 30 40 CDEB Cc1nc(NC(=O)c2cc(C#N)cn2C)ccc1[N+](=O)[O-] 89536982 RWRLILRXKWBHCV-UHFFFAOYSA-N 285.263 1.761 30 40 CDEB N#Cc1ncn(CC(=O)N(C2CCCC2)C2CC2)c1C#N 97379945 LFVVZXGAFDCFEG-UHFFFAOYSA-N 283.335 1.560 30 40 CDEB C=CCNC(=O)[C@@H]1CCC[C@H]1NC(=O)OC(C)(C)C 96416863 VHJYZUKDQLPCJA-GHMZBOCLSA-N 268.357 1.982 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnccn1 96041517 GCEMHUSRPDVHSW-BFHYXJOUSA-N 289.335 1.051 30 40 CDEB CC#CCn1c(=O)n(C)c(=O)c2cc(F)c(F)cc21 888107221 ZTASJTCHVDQNOE-UHFFFAOYSA-N 264.231 1.002 30 40 CDEB CC(C)Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1 169745982 OPNPCVUKFYMRJM-UHFFFAOYSA-N 250.151 1.838 30 40 CDEB N#Cc1ccc(N2C[C@@H]3CCCC[C@@]3(CO)C2)nc1 1888843734 ZBDGFWLPSMFQHL-ZFWWWQNUSA-N 257.337 1.942 30 40 CDEB C=CCNC(=O)N1CC[C@@H](COc2ccc(F)cn2)C1 1889130330 QXTASDRHHPGSIL-LLVKDONJSA-N 279.315 1.817 30 40 CDEB C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)Cc1ccc(F)cn1 1565548454 DEGGHDUMXMZLIZ-NILFDRSVSA-N 290.338 1.955 30 40 CDEB COCc1c(N)c(C)nc(NCc2ccccn2)c1C#N 15108016 FBMZZGHKQPBVNM-UHFFFAOYSA-N 283.335 1.997 30 40 CDEB N#CCSc1nnc2c(=O)n(-c3ccccc3)ccn12 46047341 MVHMQHZUIWQZOZ-UHFFFAOYSA-N 283.316 1.496 30 40 CDEB COC(=O)CSc1cc([N+](=O)[O-])ccc1C#N 34862 XQPVETYFNJPVRM-UHFFFAOYSA-N 252.251 1.732 30 40 CDEB N#C[C@@]12CC3(CC[C@H]1CC1(C2)OCCO1)OCCO3 8655537 GXEJPZLKSIVTHI-RYUDHWBXSA-N 265.309 1.576 30 40 CDEB CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1 107198274 OGYCTVFQVDRUIK-LSDHHAIUSA-N 269.348 1.753 30 40 CDEB N#Cc1cccc(NC(=O)NCCCn2ccnc2)c1 43330061 XOAKHYAKKFAAPH-UHFFFAOYSA-N 269.308 1.967 30 40 CDEB N#Cc1cccnc1NCC(=O)NCCc1ccccc1 58291930 ZXCMOIYQVKLYPM-UHFFFAOYSA-N 280.331 1.724 30 40 CDEB CC[C@H](C)NC(=O)CO/N=C/c1ccc(C(=O)OC)cc1 3319476 IJHTTWDBWHRMND-UJFYRASASA-N 292.335 1.738 30 40 CDEB N#CCCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])s1 3450765 GVXBICFBKKEKHX-UHFFFAOYSA-N 278.293 1.926 30 40 CDEB O=c1nc(N/N=C/c2ccc3ccccc3n2)cc[nH]1 5093396 XIQACAPOOBENOC-CXUHLZMHSA-N 265.276 1.764 30 40 CDEB COc1ccccc1C(=O)O/N=C(\N)c1cccnc1 4303768 JYUOFOXUBPLQCY-UHFFFAOYSA-N 271.276 1.568 30 40 CDEB C[C@H](c1ccccc1)N(C)C(=O)Cn1cnc(C#N)n1 14143995 CKMUSJGINBZGNY-LLVKDONJSA-N 269.308 1.369 30 40 CDEB CCOCCN1CCN(c2ccc(C#N)cn2)C[C@@H]1CC 69697972 SHUXZMSCUNAHJE-HNNXBMFYSA-N 288.395 1.890 30 40 CDEB CCN1CCCN(CCOc2cccc(C#N)c2)CC1 69739238 VJRWPONZLHEWNM-UHFFFAOYSA-N 273.380 1.965 30 40 CDEB C[C@H]1CN(CCC#N)CCN1C[C@H](O)c1ccccc1 69738054 ULCGGJSQEAWCMK-HOCLYGCPSA-N 273.380 1.640 30 40 CDEB N#Cc1ccccc1Cn1cc(C2OCCO2)nn1 216748504 LYXDVFJJOCMSMR-UHFFFAOYSA-N 256.265 1.243 30 40 CDEB N#Cc1cccc(Cn2cc([C@H]3OCCS3)nn2)c1 216750224 XPYIOGNMPVNORB-ZDUSSCGKSA-N 272.333 1.960 30 40 CDEB C[C@@H]1c2ccccc2CN1/C(O)=N/Cc1ncn(C)n1 329079244 QSLQSGRLWDEOKH-SNVBAGLBSA-N 271.324 1.806 30 40 CDEB CCn1cc(I)c(=O)c(C#N)c1 96510533 CORLUOVPGWKDPJ-UHFFFAOYSA-N 274.061 1.344 30 40 CDEB N#CCC[C@H](C#N)CN1C[C@H]2[C@@H]3CCCCN3C[C@H]2C1 245312445 JGQSPSCSSXDSNY-FPCVCCKLSA-N 272.396 1.846 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)C#N 242575049 NPSRTNPMWNEEAL-GMTAPVOTSA-N 270.741 1.071 30 40 CDEB CCC[C@H](C)NC(=O)CN(C)c1ccc(C#N)cn1 49032706 ZQHSDQOBKLQFSM-NSHDSACASA-N 260.341 1.694 30 40 CDEB C[C@H](C(=O)Nc1cccc(Cl)c1)[N+]12CCN(CC1)CC2 5267220 ALXWWMARLUAIPK-GFCCVEGCSA-O 294.806 1.813 30 40 CDEB CCc1nc(=O)c(C#N)nn1-c1ccc(OC)cc1 5274201 MOEOERUPWICBBK-UHFFFAOYSA-N 256.265 1.070 30 40 CDEB S/C(=N/N=C/c1ccccn1)N/N=C\c1ccccn1 16955978 AEFUBJQHGKHVCN-ZAGBYUSBSA-N 284.348 1.720 30 40 CDEB O=C(NCC#Cc1ccccc1)NCc1ccncc1 45611326 ISMMWEAGXWVYLF-UHFFFAOYSA-N 265.316 1.933 30 40 CDEB O=S(=O)(On1nnc2ccccc21)c1ccccc1 3158073 JFPIODIIWKKJAZ-UHFFFAOYSA-N 275.289 1.249 30 40 CDEB O=[N+]([O-])c1ccc(S(=O)(=O)O[C@H]2C[C@H]3CC[C@@H]2O3)cc1 4280552 IFAKTJCLYIQTMW-USWWRNFRSA-N 299.304 1.620 30 40 CDEB CCCn1nc(C(=O)OCc2ccccc2C#N)ccc1=O 19316443 AUWFHPANWMKMHN-UHFFFAOYSA-N 297.314 1.882 30 40 CDEB C=C(C)CN1CCC(NC(=O)NC[C@H]2CCOC2)CC1 71879813 CIBQPLHRULCPEB-CYBMUJFWSA-N 281.400 1.363 30 40 CDEB CCOC(=O)c1csc([C@H](C#N)C(=O)NC(C)C)n1 89984916 CPDBZEASMCCEEO-MRVPVSSYSA-N 281.337 1.452 30 40 CDEB CNS(=O)(=O)C[C@@H]1CCCN1c1ccc(F)cc1C#N 89392255 SNMWDCJBBXZVTL-LBPRGKRZSA-N 297.355 1.215 30 40 CDEB C=CCN1C(=O)N/C(=C/c2cc(C)n(C)c2C)C1=O 409131032 MRZVQZSUZAHESH-XYOKQWHBSA-N 259.309 1.721 30 40 CDEB CC(=O)N1CCC(=NOC(=O)c2cccnc2)CC1 408612303 VIFFYHVIGYNDOC-UHFFFAOYSA-N 261.281 1.237 30 40 CDEB CCC(=O)[C@H]1CCCCN1C(=O)c1cc(C#N)cn1C 195567739 TXUKRFDHLFKVIB-GFCCVEGCSA-N 273.336 1.871 30 40 CDEB N#Cc1cccc(Nc2ncnc3c2NC(=O)CN3)c1 41121692 COMTZKGPRLGTCB-UHFFFAOYSA-N 266.264 1.456 30 40 CDEB COC(=O)[C@@H](c1cccc(C#N)c1)N1CC[C@@H](CCO)C1 195536442 IAPGGSWZQLEHQH-SWLSCSKDSA-N 288.347 1.477 30 40 CDEB C=CCS(=O)(=O)NC(=O)Cc1ccccc1CC 225513013 YOODAGULBVXOOW-UHFFFAOYSA-N 267.350 1.424 30 40 CDEB C=C(Br)CSC[C@H](NC(C)=O)C(=O)OC 225446446 JVHXCBXQBBIQHC-QMMMGPOBSA-N 296.186 1.306 30 40 CDEB CN(CCC#N)C(=O)CCN1CCc2ccc(F)cc2C1 92806048 GNYROADFQIHIKB-UHFFFAOYSA-N 289.354 1.946 30 40 CDEB C=C[C@@H]1OCC[C@H]1C(=O)Nc1nnc2n1CCCC2 333722495 RSFISNJLIOIDKM-ZJUUUORDSA-N 262.313 1.144 30 40 CDEB O=S(=O)(/N=C(\O)[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccccc1 73263654 RGERVVNXGYMBJR-JLLWLGSASA-N 281.333 1.899 30 40 CDEB CN(C[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1C#N 95403265 DXEPOCCQPJIBEX-SNVBAGLBSA-N 282.340 1.568 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)C1CC(F)C1 1565541792 ZZCKQXJAQFXHGR-FIYWTHMPSA-N 280.343 1.512 30 40 CDEB C=CCNc1nnc(Cc2ccc(C)cc2)c(=O)[nH]1 5154548 QKOGWWURHKJGNB-UHFFFAOYSA-N 256.309 1.662 30 40 CDEB C=CCN1C(=O)NC(=O)/C(=C(/C)NCCCCCC)C1=O 20331814 KGDNRMNGDJKQDD-VAWYXSNFSA-N 293.367 1.695 30 40 CDEB CC1(C)C(=O)[C@@]2(C(=O)N(CC#N)CC#N)CC[C@H]1C2 100868047 MQGGRAUTNUKONP-IINYFYTJSA-N 259.309 1.258 30 40 CDEB CC1=NN(C2=NCCCN2)C(=O)/C1=N\Nc1ccccc1 100913674 ZDNHLOXWHFWSPU-PDGQHHTCSA-N 284.323 1.022 30 40 CDEB O=C1CC(c2cccs2)CC(=O)C1=C1NCCN1 20800743 OPBIDTRSANIMIF-UHFFFAOYSA-N 262.334 1.168 30 40 CDEB Cc1nn(Cc2ccc(C#N)cc2)c(=O)c(C#N)c1C 7004907 QFHBXLFMIQFSOM-UHFFFAOYSA-N 264.288 1.652 30 40 CDEB CCOC(=O)c1c(C)n[nH]c1/N=N/[C@@H](C#N)C(=O)OCC 103550016 BVBALXKFDKHPMZ-ZLDWFIFVSA-N 293.283 1.434 30 40 CDEB CCN(CC)C(=O)C(=O)[C@H](C#N)c1nc2ccccc2n1C 12577150 QBDBIHPXSAGGBO-NSHDSACASA-N 298.346 1.618 30 40 CDEB C=CC/N=C(\N)NC[C@H]1CCCN(Cc2ccccc2)C1 58184935 NMODIIPCQRNMIB-MRXNPFEDSA-N 286.423 1.989 30 40 CDEB CC[C@@](C)(NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC 58378032 MDNGVJGWLDZTSE-CYBMUJFWSA-N 296.348 1.178 30 40 CDEB CCOC(=O)[C@H]1C(=O)N(O)C[C@@H]1c1ccc(F)cc1 3997629 QBFNJIRHZGGZRF-GHMZBOCLSA-N 267.256 1.320 30 40 CDEB CS(=O)(=O)c1cccc(C(=O)N(CC#N)C2CC2)c1 49425768 NTGFPOCFDVIQSF-UHFFFAOYSA-N 278.333 1.218 30 40 CDEB CO[C@H]1C/C(=N\O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 4568288 ZVPSUEFQWUNIMY-JNEMIERXSA-N 279.292 1.692 30 40 CDEB C#CCNC(=O)N1CCN(c2ccccc2C#N)CC1 69626319 DZLMSDDWRFUHDU-UHFFFAOYSA-N 268.320 1.023 30 40 CDEB N#Cc1c(N2CCOCC2)nc2c(c1C#N)CCC2 15081993 WCXCIUIUDQWJMV-UHFFFAOYSA-N 254.293 1.150 30 40 CDEB CC/N=C(/NCCC(=O)N(CC)CC)N[C@H](C)CC 69708834 XDDXTJBZPKOXBV-GFCCVEGCSA-N 270.421 1.599 30 40 CDEB Cc1cc(OCC(=O)N[C@@](C)(C#N)C(C)C)nnc1C 71884041 URPWUFYQVOMMDT-AWEZNQCLSA-N 276.340 1.527 30 40 CDEB C[C@@]1(CO)CCCN1S(=O)(=O)c1ccc(C#N)cc1 97166173 KRGSSZVLPHZBTB-ZDUSSCGKSA-N 280.349 1.094 30 40 CDEB N#CC1(NC(=O)CN2CCn3ccnc3C2)CCCCC1 97201048 UHMFPJVHPAGKDU-UHFFFAOYSA-N 287.367 1.041 30 40 CDEB CCS(=O)(=O)CCNC(=O)[C@@H](CC#N)c1ccccc1 95995102 KZYYBCQGKCJKHL-ZDUSSCGKSA-N 294.376 1.235 30 40 CDEB N#C[C@H](NCC1(O)CCCCC1)[C@@H](O)c1ccccc1 31760399 HQIWYIIVNUKTEZ-GJZGRUSLSA-N 274.364 1.897 30 40 CDEB C=CCNc1nn(-c2cccc(OC)c2)nc1C(=O)O 256046405 FRPDERJOFPAVSG-UHFFFAOYSA-N 274.280 1.572 30 40 CDEB C=CCNC(=O)c1cc(C)nc([C@@H]2CCCN2C)n1 257285528 PHPCTXGQPVZPQA-LBPRGKRZSA-N 260.341 1.468 30 40 CDEB O=C(Nc1ccccc1)ON1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 254818791 APMPWZLHBSIXJQ-YRRQLQLVSA-N 298.298 1.957 30 40 CDEB N#C[C@H]1COCCN1C(=O)C[C@H]1OCCc2ccccc21 96449676 HKGKQXMOMTVXKH-DZGCQCFKSA-N 286.331 1.441 30 40 CDEB CO[C@@H]1C(=O)C(=O)CC[C@]2(CO2)[C@@](C)(O)[C@@H]1CC=C(C)C 1772591239 NABYIJSMHAFYTF-MEYUZBJRSA-N 296.363 1.426 30 40 CDEB O=C1C=C(O)C(=Cc2c(O)cc(O)cc2O)C(O)=C1 5545849 SZHCFCCYPWQRPX-UHFFFAOYSA-N 262.217 1.653 30 40 CDEB C[N+](C)(C)C[C@H]1CCC[C@H](C[N+](C)(C)C)C1=NO 5887991 NGCMLQXHHINWKG-CHWSQXEVSA-O 257.422 1.645 30 40 CDEB CCCCCCCC[N+]12CN3CN(CN(C3)C1)C2 19319092 QKKPJOOVIZORET-UHFFFAOYSA-N 253.414 1.856 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]1(O)CO 253388210 YMOQABSTCGJNMC-RJZRQDKASA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro CS(=O)(=O)N[C@H]1CCCN(Cc2ccc(C#N)cc2)C1 52669112 XLBILVFFHLSSFH-AWEZNQCLSA-N 293.392 1.072 30 40 CDEB C[C@@H](CO)CCNc1ncnc2c1ncn2CCC#N 1856394 XLDWNCKIKPQUTR-SNVBAGLBSA-N 274.328 1.170 30 40 CDEB C[C@H](OC(=O)c1cnccn1)C(=O)Nc1cccc(C#N)c1 6486271 SWWOWNTZPVMWRS-JTQLQIEISA-N 296.286 1.532 30 40 CDEB CCOC(=O)CNc1[nH]nc(-c2ccccc2)c1C#N 6693748 MTMDEVACXGBQAN-UHFFFAOYSA-N 270.292 1.923 30 40 CDEB CN(C)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CCCO[C@H]12 107203934 SESWUXOWINZHMQ-OAGGEKHMSA-N 299.374 1.492 30 40 CDEB NC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 17252518 DYMVBEYQTHEBLO-UHFFFAOYSA-O 276.747 1.528 30 40 CDEB COc1ccc(OC)c(C(=O)N(C)C[C@@H](C)C#N)c1 44427573 SSCXIGUYQPXAFO-JTQLQIEISA-N 262.309 1.935 30 40 CDEB C#CCOn1c(SCC#C)nc2ccccc2c1=O 2351910 PYAMCJSYBZBIKL-UHFFFAOYSA-N 270.313 1.184 30 40 CDEB Cc1cc(C)n(/N=C/c2cc(C#N)n(C)c2C)c(=O)c1C#N 7281806 UBXJZFHCCWUPRX-DJKKODMXSA-N 293.330 1.738 30 40 CDEB C=CCNC(=S)N/N=C/c1cccc(OC)c1O 4510458 WVSRLUSJAFOJDD-RIYZIHGNSA-N 265.338 1.385 30 40 CDEB CC[C@H](C)N/C(=N/C)NCCCNC(=O)c1ccccc1 71804070 GWYQHPNOXZJJTG-ZDUSSCGKSA-N 290.411 1.770 30 40 CDEB N#Cc1ccccc1N1CCC(NCCC(=O)O)CC1 71859365 PCXVSANEFAYFOX-UHFFFAOYSA-N 273.336 1.591 30 40 CDEB C[C@H]1CN(C(=O)CN(C)c2ccc(C#N)cn2)[C@@H](C)CO1 71829235 CBSJMMRUNGKJKQ-RYUDHWBXSA-N 288.351 1.025 30 40 CDEB CCN(CCC#N)C(=O)Nc1ccncc1[N+](=O)[O-] 97080985 SFWKMBOGCSCILU-UHFFFAOYSA-N 263.257 1.757 30 40 CDEB CC#CCN1C(=O)N[C@H](CCc2ccccc2)C1=O 97144486 BJXBYJRBDMQKRH-CYBMUJFWSA-N 256.305 1.563 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C(=O)O 218349793 YWCPAKUHKWWENN-CKYFFXLPSA-N 299.735 1.445 30 40 CDEB CCc1nnc(N/N=C/c2ccc(OC)cc2OC)n1N 6605195 MKVXWIMNPIBIRM-OVCLIPMQSA-N 290.327 1.018 30 40 CDEB CN(C)CCn1nccc1NC(=O)CC(C)(C)C#N 330845967 YDCYWKVEXHXLCU-UHFFFAOYSA-N 263.345 1.323 30 40 CDEB CCN(CC#N)S(=O)(=O)c1ccc([N+](=O)[O-])c(C)c1 96406677 CRWYWLQEUNJILF-UHFFFAOYSA-N 283.309 1.437 30 40 CDEB C=C(C)CSc1nnc(N2CCOCC2)n1CC 47832438 RGHHSUAEXBSCRL-UHFFFAOYSA-N 268.386 1.803 30 40 CDEB CS(=O)(=O)c1ccc(C(=O)N(CC#N)C2CC2)cc1 49426086 AMGCZPUJVQMNBS-UHFFFAOYSA-N 278.333 1.218 30 40 CDEB O=C(CCc1ccccc1)NCC#CCN1CCCC1 85470547 IBZFEEMVVZYYHK-UHFFFAOYSA-N 270.376 1.835 30 40 CDEB N#C[C@@H]1COCCN1Cc1ccc2ccccc2n1 89130891 GVEIISHYMPHVPP-CQSZACIVSA-N 253.305 1.959 30 40 CDEB Cn1cnnc1SCC(=O)Nc1ccccc1C#N 69611 RPLFUUSDSNAQAJ-UHFFFAOYSA-N 273.321 1.418 30 40 CDEB C=C1C(=O)OC[C@@H]2C(C(=O)O)=C[C@H]3[C@H](C)C(C)=C[C@@]123 5086387 CRWVSJINJPKGIZ-JDSYJXLJSA-N 260.289 1.939 30 40 CDEB C=C(C)[C@H]1CC(=O)[C@@]2(C)[C@@H](C1)OC(=O)[C@H]2C(=O)OCC 5707481 HGERLTUMYDBEAD-NFOTXUCKSA-N 280.320 1.653 30 40 CDEB O=C1[C@H]2CC/C(=N\O)C[C@H]2C(=O)N1C1CCCCC1 108233246 BCRFUBDKKLLIST-FIZWVAMCSA-N 264.325 1.934 30 40 CDEB C[C@@H](C(=O)N1CCOC[C@@H]1C#N)c1cccs1 98016465 MDHVCAQNLWTWAY-ZJUUUORDSA-N 250.323 1.603 30 40 CDEB N#Cc1cnn(C(=O)c2ccn(-c3ccccc3)n2)c1N 57556434 AVDVZXJLXLAFHD-UHFFFAOYSA-N 278.275 1.211 30 40 CDEB CCN(CC(=O)NCCC#N)Cc1cccc(F)c1 44889322 WHTPNYWCUNVLGG-UHFFFAOYSA-N 263.316 1.677 30 40 CDEB N#Cc1nc(/C=N/Nc2ccccc2)oc1N1CCOCC1 6282397 BCVJQFDCTQDTAE-GZTJUZNOSA-N 297.318 1.829 30 40 CDEB C=CCc1ccc(O[C@@H](C)C(=O)NC(=O)NC)c(OC)c1 8038377 ABOPBNGGLZVPIQ-JTQLQIEISA-N 292.335 1.647 30 40 CDEB CC[C@H](C)S(=O)(=O)/N=C(\O)c1scnc1C 97107172 CDLZLPZWEIVALK-LURJTMIESA-N 262.356 1.884 30 40 CDEB CC(=O)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 38801998 CMMZDRNKABQCMK-IZZDOVSWSA-N 266.213 1.880 30 40 CDEB in-vitro CC(=O)N1CCC(=NOC(=O)c2ccc(F)cc2)CC1 408611533 SXBNWSGGGFSRKQ-UHFFFAOYSA-N 278.283 1.981 30 40 CDEB CS(=O)(=O)/N=C(\O)C1(c2ccccc2F)CC1 77864965 AOPBKJUAMDALBX-UHFFFAOYSA-N 257.286 1.773 30 40 CDEB N#C[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217997329 OXNLFGWCJKMBDZ-NXEZZACHSA-N 256.714 1.107 30 40 CDEB COC(=O)c1cnccc1B1OC(C)(C)C(C)(C)O1 198023638 AFTPGMLTVKTGKZ-UHFFFAOYSA-N 263.102 1.167 30 40 CDEB CC(C)OC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CC#N 253372828 GVSTXRXQPQZIOF-OBJOEFQTSA-N 266.341 1.331 30 40 CDEB CN(C)C[C@H]1CN(CCOc2cccc(C#N)c2)CCO1 70016780 KKASSSHKWRHKQM-INIZCTEOSA-N 289.379 1.199 30 40 CDEB N#Cc1ccc(NCC2CCS(=O)(=O)CC2)nc1 95975083 ACLYBZYKAZSOHT-UHFFFAOYSA-N 265.338 1.190 30 40 CDEB O=C1Oc2ccccc2C(=O)/C1=C/N1CCOCC1 239463 QNAMMMUTELYVON-LUAWRHEFSA-N 259.261 1.004 30 40 CDEB N#C[C@H](CO)Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 4284747 FABPLLLJQVVAQX-GFCCVEGCSA-N 291.307 1.106 30 40 CDEB C=CCN1CCC[C@]12CCCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2 1565544422 KLDSHSJGHPDFSY-HWMZRRJGSA-N 290.407 1.522 30 40 CDEB Cc1nnc(NC[C@@H](O)COc2ccccc2)c(C#N)c1C 42105521 VITRGCBHQVADMU-CYBMUJFWSA-N 298.346 1.817 30 40 CDEB C=CCNC(=S)NNc1nncc2ccccc12 3258833 BMSXOACHRQIWSH-UHFFFAOYSA-N 259.338 1.607 30 40 CDEB CSCC[C@@H](C(=O)O)N(CCC#N)CCC#N 1733676 JXPCJFWAMGPAQN-JTQLQIEISA-N 255.343 1.322 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)cc1 2913251 KCHASPZDZJEKBW-HTYHXWPKSA-N 296.326 1.923 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@]1(CCC(=O)O1)[C@]2(C)O 4962888 IRPFOXRBPHCCTG-WTCRDEDPSA-N 280.320 1.341 30 40 CDEB Clc1ccc(/C=N\C23CN4CN(CN(C4)C2)C3)cc1 102173621 NIGHNDZWHMYZDR-BNCCVWRVSA-N 276.771 1.317 30 40 CDEB C=CCNC(=O)[C@H](C)N(C)Cc1ccc2c(c1)OCO2 27543346 DJIHFDBQKIGJLB-NSHDSACASA-N 276.336 1.538 30 40 CDEB C[C@]12CN(/N=C/c3ccncc3)[C@]3(C(N)=O)C[C@@H]1CC[C@@]23C 100920485 UAZXCDHIGULQGJ-VYACPZEKSA-N 298.390 1.782 30 40 CDEB CC[C@H]1CCCCN1S(=O)(=O)/N=C(\O)OC 95452560 NUBQRPGRAIMUKM-QMMMGPOBSA-N 250.320 1.056 30 40 CDEB CC(C)N1CC[C@H](Nc2ccn(CCC#N)n2)C1=O 86154233 WHINFKXJMVDSCQ-NSHDSACASA-N 261.329 1.218 30 40 CDEB Cn1cc(C#N)cc1C(=O)N1CC[C@@H](Oc2cccnc2)C1 95416397 PMRLKJJIVBNKHF-CQSZACIVSA-N 296.330 1.585 30 40 CDEB CCc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1 3946885 LVWUQNFJWYPCJD-RIYZIHGNSA-N 257.297 1.482 30 40 CDEB CC(C)(C)N(Cc1ccccc1)C(=O)Cn1cnc(C#N)n1 14143271 AHAUMCSNZDVMOY-UHFFFAOYSA-N 297.362 1.977 30 40 CDEB N#Cc1ncn(CC(=O)c2cccc(N3CCCC3=O)c2)n1 14122334 TXVGPUZEPXGCFD-UHFFFAOYSA-N 295.302 1.159 30 40 CDEB Cc1[nH]c(NC(=O)CSc2nccn2C)c(C#N)c1C 15082986 AFHYOIVYZCRMOG-UHFFFAOYSA-N 289.364 1.968 30 40 CDEB Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(C#N)cc1 7708365 LQGDTLNSQWITMF-UHFFFAOYSA-N 290.348 1.709 30 40 CDEB C[C@H](NC(=O)c1cc(C#N)cn1C)c1cnn(C)c1 81548270 CTQOZWFOUWWVDI-VIFPVBQESA-N 257.297 1.121 30 40 CDEB N#CC1(C(=O)NCc2ccc3[nH]c(=O)[nH]c3c2)CCCC1 97107570 DAMHSGZMAMFFST-UHFFFAOYSA-N 284.319 1.556 30 40 CDEB C[C@H](C[S@@](C)=O)N(C)Cc1ccc(F)c(C#N)c1 97161710 OEHRGGXUOKAQOY-MGNBDDOMSA-N 268.357 1.896 30 40 CDEB CC/N=C(/NCCOC)N[C@@H](C)c1ccc(C)o1 75613057 CKXKCOHOLVTNSP-NSHDSACASA-N 253.346 1.851 30 40 CDEB CN1C(=O)CS[C@@H]1c1cn(Cc2cccc(C#N)c2)nn1 216752030 FZBSINYLIJCPRX-CQSZACIVSA-N 299.359 1.402 30 40 CDEB CC#CCCOC(=O)c1ccc(-n2ccnc2)nc1 195576423 GUGVJIHNDDDSAY-UHFFFAOYSA-N 255.277 1.838 30 40 CDEB C[C@@H]1CCCN(/C(N)=N/C[C@H]2CCCCS2(=O)=O)C1 195559379 JRMZZWOQJWYQFJ-VXGBXAGGSA-N 287.429 1.000 30 40 CDEB C=CCOc1cccc(NC(=O)[C@H]2C[C@@H]2C(=O)O)c1 192925182 ZJKSZTGAEPFOFY-RYUDHWBXSA-N 261.277 1.911 30 40 CDEB N#Cc1ncccc1N1CCC(Oc2ncc(F)cn2)CC1 1776008714 NKBKMXCPBRPTEK-UHFFFAOYSA-N 299.309 1.930 30 40 CDEB Cc1ccc(-c2noc(Cn3cnc(C#N)n3)n2)cc1F 40488101 CGBOPIWUIZMCKV-UHFFFAOYSA-N 284.254 1.696 30 40 CDEB CSc1nnc2n(/N=C/c3ccc(F)cc3)cnn12 51147 OZQAJLSZHCKJKV-AWNIVKPZSA-N 276.300 1.669 30 40 CDEB N#C[C@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccccc1 4126296 ABPUOIXKDMBDKW-QLFBSQMISA-O 292.318 1.095 30 40 CDEB Cc1c(C#N)c2ncn(CC#N)c(=O)c2n1-c1ccccc1 547899 QGGZEAGLIOVRKG-UHFFFAOYSA-N 289.298 1.891 30 40 CDEB C=CCn1c(S[C@@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C 327181 CKTWZUZTLKVEJZ-QMMMGPOBSA-N 294.380 1.500 30 40 CDEB C#Cc1cccc(NC(=O)NC[C@@H](C)N2CCOCC2)c1 43983634 NPLJDAOZSVEZJH-CYBMUJFWSA-N 287.363 1.510 30 40 CDEB N#Cc1ccccc1CN1CCN(C[C@@H]2CCCO2)CC1 57885929 WJYKWIONLMBXHN-KRWDZBQOSA-N 285.391 1.855 30 40 CDEB CCn1nccc1[C@H]1C2=C(CCCC2=O)Nc2ncnn21 17009231 DKCOYYJKLFZJOZ-ZDUSSCGKSA-N 284.323 1.517 30 40 CDEB COc1cccnc1NC(=O)COc1ccccc1C#N 69485830 GYEJFMZAIVJIMD-UHFFFAOYSA-N 283.287 1.979 30 40 CDEB CC(C)COc1ccc(Cn2cc(C#N)c(O)nc2=O)cc1 48229421 DLHHFOYYWXFMHO-UHFFFAOYSA-N 299.330 1.904 30 40 CDEB C=CCN(Cc1ccc(C#N)cc1)C(=O)NCCOC 69698932 DHPHJBOFMIRJJH-UHFFFAOYSA-N 273.336 1.902 30 40 CDEB Cc1ccc(NCCNC(=O)C2(C#N)CCCCC2)nn1 69878615 HCYHOLVXNLYUGP-UHFFFAOYSA-N 287.367 1.787 30 40 CDEB O=C(O)CC/C(=N/Nc1ccc2ccccc2n1)C(=O)O 4333906 HWUXDQBWGFJVCS-WJDWOHSUSA-N 287.275 1.952 30 40 CDEB N#Cc1ccsc1NC(=O)COC(=O)C1CCC1 6639260 CBBCQDHFEQOVSU-UHFFFAOYSA-N 264.306 1.902 30 40 CDEB COCCCCCn1cc([N+](=O)[O-])cc(C#N)c1=O 71909632 ULHYKMPLEHDBSA-UHFFFAOYSA-N 265.269 1.445 30 40 CDEB C#CCN1CCN(Cc2nc([C@H](C)SCC)no2)CC1 95975837 DHMKIAFGICHKQC-LBPRGKRZSA-N 294.424 1.635 30 40 CDEB CN1C(=O)CS[C@H]1c1cn(Cc2ccc(C#N)cc2)nn1 216752194 AXNADLCFPXPDSC-AWEZNQCLSA-N 299.359 1.402 30 40 CDEB CC(C)(C)OC(=O)N1CCC(OC/C(N)=N/O)CC1 38478309 JOMWMDCZYGEZKT-UHFFFAOYSA-N 273.333 1.149 30 40 CDEB COc1ccc(OC)c(C(=O)N(C)C[C@H](C)C#N)c1 44427572 SSCXIGUYQPXAFO-SNVBAGLBSA-N 262.309 1.935 30 40 CDEB C=CCN(C)C(=O)N[C@@H]1CCCN(c2ccccn2)C1 225428593 TUNXGKGAXMKKDN-CYBMUJFWSA-N 274.368 1.878 30 40 CDEB N#Cc1ccc(OC[C@]23COC[C@H]2CN(CC2CC2)C3)nc1 96209407 VZKHXULCPDHMSO-WBVHZDCISA-N 299.374 1.690 30 40 CDEB Cn1cncc1CCNC(=O)c1ccc(C#N)cc1 97163981 HBIKKOMFJRQZTQ-UHFFFAOYSA-N 254.293 1.264 30 40 CDEB CCOC(=O)C/C(=N\NC(N)=S)c1ccccc1 5716642 FKIUZAPHIGVHJL-GXDHUFHOSA-N 265.338 1.177 30 40 CDEB Nc1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)cc1 1595785 PRDLALJZYPGVKN-OQLLNIDSSA-N 291.332 1.287 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1cc[nH]c1 1565546637 BIOHBZHAFYCLGJ-NWDGAFQWSA-N 259.309 1.016 30 40 CDEB C=CCN1C(=O)[C@](O)(CC(C)=O)c2cc(C)ccc21 4987873 WNANETCEISVVOS-HNNXBMFYSA-N 259.305 1.694 30 40 CDEB C#CCCNC(=O)c1ccc(O[C@H]2CCSC2)nc1 225717182 GABGUJWGRAGZLE-LBPRGKRZSA-N 276.361 1.719 30 40 CDEB N#C[C@]12C(=O)NC(=O)[C@]1(C#N)C2c1ccccc1Cl 100227680 DRMRIWSSOXILTJ-STQMWFEESA-N 271.663 1.114 30 40 CDEB CCN(CC)C1=CC(=O)C(N(CC)CC)=CC1=O 1664769 IHZMGBPXYBCYFI-UHFFFAOYSA-N 250.342 1.590 30 40 CDEB C/C(CC(=O)Nc1ccc(C)cc1C)=N\N=C(N)N 6486859 GEVFDYOKUQZCAJ-LICLKQGHSA-N 261.329 1.281 30 40 CDEB NC(=S)N/N=C\C(=O)c1ccc(Br)cc1 8649490 LCVKZOUFPQUATN-XGICHPGQSA-N 286.154 1.451 30 40 CDEB C#CCNC(=O)[C@H](C)Nc1ccc2oc(C)nc2c1 29603921 WZNAVFGPZIRORU-VIFPVBQESA-N 257.293 1.686 30 40 CDEB CN(C)C(=NC[C@@H]1CCN(c2ccccc2)C1)N(C)C 104172602 UWGIQEQWOFRPQC-AWEZNQCLSA-N 274.412 1.992 30 40 CDEB CCCN/C(O)=N/S(=O)(=O)c1ccc(C)c(C)c1 62710896 KBYRGCIKGYNXJC-UHFFFAOYSA-N 270.354 1.906 30 40 CDEB C=CCNC(=O)c1ccccc1OCc1noc(C)n1 44894233 WCRBMPXVJOJDAE-UHFFFAOYSA-N 273.292 1.873 30 40 CDEB Cn1ncc(C#N)c1NC(=O)c1cc(F)cc(F)c1 12939191 WQTPSFOAOBDICN-UHFFFAOYSA-N 262.219 1.822 30 40 CDEB C#CC[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C 4241292 NZGJCBRBXVANRO-CYBMUJFWSA-N 253.298 1.864 30 40 CDEB Cc1ncc(CO)c(/C=N/Nc2nc3ccccc3[nH]2)c1O 5070840 PFJQXXDOPOBUFC-REZTVBANSA-N 297.318 1.910 30 40 CDEB N#Cc1ccccc1COC(=O)c1cc[n+]([O-])cc1 5167948 JOOZOADJWZJILT-UHFFFAOYSA-N 254.245 1.549 30 40 CDEB CCN1CCCN(C(=O)NCC#Cc2ccccc2)CC1 95427785 JAQPKJIMHGGEBD-UHFFFAOYSA-N 285.391 1.775 30 40 CDEB Cn1cc(C#N)cc1C(=O)N1CCC[C@@H]1C(C)(C)O 95432278 LGZYHUOWAWLVLT-GFCCVEGCSA-N 261.325 1.272 30 40 CDEB C#CCNC(=O)N1CCC[C@@H](CNC(=O)C(C)(C)C)C1 79036881 VYVXHSFVBWBJGF-LBPRGKRZSA-N 279.384 1.204 30 40 CDEB CC[S@@](=O)[C@H]1CCC[C@H](Nc2cnc(C#N)cn2)C1 126508537 ROCQOTUZUSRQLD-DKHZXNSXSA-N 278.381 1.840 30 40 CDEB C=CCN1CC[C@H]2O[C@@H](C(=O)NC3CCCC3)CC[C@H]21 96187263 AHSSQDXIESFQMF-RBSFLKMASA-N 278.396 1.853 30 40 CDEB C=CCN1CCC2(CCN(C(=O)c3ccccn3)CC2)C1=O 96046830 JGMPQRJHVBBPBV-UHFFFAOYSA-N 299.374 1.722 30 40 CDEB C[C@@H](CN1CCCCC1)NS(=O)(=O)CCCC#N 97166153 FSKXEMXRDBWLBV-LBPRGKRZSA-N 273.402 1.084 30 40 CDEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N1C[C@@H](C)O[C@H](C)C1 19846744 ACTAZYQDBWVAMB-UPJWGTAASA-N 287.363 1.994 30 40 CDEB CC(=O)Oc1ncccc1B1OC(C)(C)C(C)(C)O1 206104515 KGTNBKYEBYEPFH-UHFFFAOYSA-N 263.102 1.306 30 40 CDEB C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C=C(C)CC[C@@H]1O 525595 KNEQPJSDSYNUHP-XDQVBPFNSA-N 264.321 1.492 30 40 CDEB biogenic,in-vitro CN(Cc1cccc(C#N)c1)Cc1nnnn1C1CC1 26331365 FCCDZRVRNQNGTR-UHFFFAOYSA-N 268.324 1.512 30 40 CDEB CS(=O)(=O)NC1CCN(c2cccc(F)c2C#N)CC1 30772170 FNFRPTJTLDZZOD-UHFFFAOYSA-N 297.355 1.215 30 40 CDEB CC[C@](C)(NS(=O)(=O)c1cccc(C#N)c1)C(=O)OC 58377906 HDPHQVCCZAGZIA-ZDUSSCGKSA-N 296.348 1.178 30 40 CDEB C#CCN1CCN(CC(=O)Nc2c(C)cc(C)cc2C)CC1 89946330 LADXVJVCOXLETO-UHFFFAOYSA-N 299.418 1.801 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)COc1ccc(C(=O)O)cc1 13412689 PUMFGNWKHFUXST-OAHLLOKOSA-N 290.319 1.818 30 40 CDEB C[C@@H](O)CN1CCN(Cc2cccc(C#N)c2)CC1 69968324 UGEPZKRJHVZHJR-CYBMUJFWSA-N 259.353 1.057 30 40 CDEB C=CCNC(=O)C[C@@H]1CN(Cc2ccccc2)CCO1 71916669 SFVGXBONTDKDAI-OAHLLOKOSA-N 274.364 1.580 30 40 CDEB Cc1cccc2c(N3CC[C@H](C(N)=O)C3)c(C#N)cnc12 84230222 ZGLYCHNOQHCZGG-NSHDSACASA-N 280.331 1.727 30 40 CDEB C=CCNC(=O)c1cn(-c2cccc(Cl)c2)nn1 67264153 ZSWLMUPFAGGFFV-UHFFFAOYSA-N 262.700 1.837 30 40 CDEB Cc1cccc(NS(=O)(=O)c2ccc(C#N)nc2)c1C#N 95463439 ZHKPHTANORHNND-UHFFFAOYSA-N 298.327 1.934 30 40 CDEB COC[C@](C)(C#N)NC(=O)c1ccc(C)cc1F 95429863 ANKDPOXKHIYOAX-ZDUSSCGKSA-N 250.273 1.793 30 40 CDEB Cc1nnc(N(C)Cc2cccc(C(N)=O)c2)c(C#N)c1C 79867951 GYANJOWVIPGRIJ-UHFFFAOYSA-N 295.346 1.700 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCSC[C@H]1CO 95980021 WTAWHSVWTJNWSL-LLVKDONJSA-N 279.321 1.381 30 40 CDEB Cc1cc(C)c(N2CC[C@H](NC(=O)CC#N)C2=O)c(C)c1 188085236 IQWRCGLLQFQLRA-ZDUSSCGKSA-N 285.347 1.747 30 40 CDEB O=C(NCC#Cc1ccccn1)[C@@H](O)c1ccccc1 96489123 GVHFTPSXTGKPDR-HNNXBMFYSA-N 266.300 1.283 30 40 CDEB Cc1cc(C=NO)c(C)n1-c1ccc(S(N)(=O)=O)cc1 253500380 FJUUHAMASJQFPR-UHFFFAOYSA-N 293.348 1.550 30 40 CDEB CO/N=C1/c2sccc2[C@H](NC(=O)C(F)(F)F)[C@@H]1O 5822596 AIOAAHDGQGMRHM-VYOZRIFASA-N 294.254 1.193 30 40 CDEB CCNC(=S)N/N=C/c1ccc(O)c(OCC)c1 5952612 SULDWKWVGDKJOB-RIYZIHGNSA-N 267.354 1.609 30 40 CDEB O=[N+]([O-])c1cccc(/C=N/NC2=CS(=O)(=O)C=C2)c1 1592645 DJZCHZJSHDBQGI-KPKJPENVSA-N 279.277 1.302 30 40 CDEB in-vitro COc1cc(N(CCC#N)CCC#N)nc(OC)n1 1557553 MCTNJAATBFTYTO-UHFFFAOYSA-N 261.285 1.128 30 40 CDEB Cc1cc(=O)n2c(c1C#N)S[C@@H]1CCCC[C@]12O 3215189 JGPJNPWONMQLKK-MFKMUULPSA-N 262.334 1.722 30 40 CDEB C=CCNc1nc(Cl)nc(NC(C)(C)CO)n1 3084862 FWHHWEMWOZGSKV-UHFFFAOYSA-N 257.725 1.306 30 40 CDEB O=C(CS)Nc1nc2c3ccccc3ncn2n1 7786552 BEYUQUUFJPXQLJ-UHFFFAOYSA-N 259.294 1.146 30 40 CDEB COc1ccc(CN/C(N)=N/Cc2ccco2)cc1 58161036 VJMWOOJFCMVNHI-UHFFFAOYSA-N 259.309 1.893 30 40 CDEB N#Cc1cn(CCc2ccc(Cl)s2)c(=O)nc1O 58297513 SKRIAALJKIIGRO-UHFFFAOYSA-N 281.724 1.778 30 40 CDEB CCOC(=O)/C(=C/NC(N)=S)C(=O)c1ccccc1 104301718 TYNRKQGSNJMDIX-CSKARUKUSA-N 278.333 1.150 30 40 CDEB CC(=O)N1CC[C@H](NCc2cc(C#N)n(C)c2C)[C@@H](C)C1 89536565 YRLVAHFKAVQHIP-ZBEGNZNMSA-N 288.395 1.552 30 40 CDEB O=C(NCC#Cc1ccccc1)NCCc1cccnc1 58368933 LRPZOTAHXTVYPV-UHFFFAOYSA-N 279.343 1.975 30 40 CDEB CC[C@@](C)(NS(=O)(=O)c1cccc(C#N)c1)C(=O)OC 58377907 HDPHQVCCZAGZIA-CYBMUJFWSA-N 296.348 1.178 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccs1 104527900 WRJJVHFPCWLLLT-IASTUXMISA-N 272.329 1.889 30 40 CDEB Cc1nc(C(=O)NC2(C(=O)O)CCCCC2)ccc1C#N 37419215 TUYUTZXKVMJZAS-UHFFFAOYSA-N 287.319 1.779 30 40 CDEB CC/N=C(/NCCCN1CCCC1)NCc1ccco1 75583011 GTWMQWSDIGTHQM-UHFFFAOYSA-N 278.400 1.821 30 40 CDEB C=CCNc1cnn(CC(C)=O)c(=O)c1Br 4060523 JEAWMMAYNASACL-UHFFFAOYSA-N 286.129 1.193 30 40 CDEB CCC(=O)Nc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 14143484 BSTVXJFQFDQVSU-UHFFFAOYSA-N 283.291 1.381 30 40 CDEB C=Cn1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1 4675600 QPLNUQNUCSAERB-UHFFFAOYSA-N 258.257 1.667 30 40 CDEB C/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S1 5737675 VIMVYNISHQAXDX-NSHDSACASA-N 291.376 1.849 30 40 CDEB C[C@@H](O)CN1CCC(CNCc2cccc(C#N)c2)CC1 69349815 ASCRSQCLPUAPHW-CQSZACIVSA-N 287.407 1.741 30 40 CDEB C#CCOC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 72299915 SFQZHTWRNCZWBX-UHFFFAOYSA-N 298.298 1.112 30 40 CDEB COc1ccc(S(=O)(=O)N2CCC(=NO)CC2)cc1 9256936 FSHVOZWOIMWXNX-UHFFFAOYSA-N 284.337 1.310 30 40 CDEB CC/N=C(/NCC)NCc1cnn(-c2ccccc2)c1 79335529 FVRHGMXCDOZQIR-UHFFFAOYSA-N 271.368 1.947 30 40 CDEB CN(C)/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 31720017 SMZZYFZZFGQZFO-POHAHGRESA-N 253.218 1.420 30 40 CDEB C=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cccs1 96063944 IURRDZOLYUSQOC-NWDGAFQWSA-N 298.433 1.771 30 40 CDEB COc1ccccc1NC(=O)/C(=C\N(C)C)C(C)=O 96511674 FYOJINWTYOQCMI-LUAWRHEFSA-N 262.309 1.668 30 40 CDEB N#CCC[C@H](C#N)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 61726723 DWLGCNMQPKFRMY-WOPDTQHZSA-N 257.293 1.381 30 40 CDEB CN1C(=O)/C(=N\O)c2cc(Br)ccc21 5982188 RJLXBYZPCIJJAM-FLIBITNWSA-N 255.071 1.604 30 40 CDEB C=CCNS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1 15480225 VYUSAPFEHKEMJE-UHFFFAOYSA-N 280.349 1.043 30 40 CDEB N#Cc1cc(-c2cccs2)c(=O)[nH]c1NCCO 16430698 QKCSUXJOWXLEHV-UHFFFAOYSA-N 261.306 1.379 30 40 CDEB O=c1[nH][nH]c(=O)c2c(/N=C/c3cccc(O)c3)cccc12 65051 QBXKXGNTMJIOSL-LZYBPNLTSA-N 281.271 1.673 30 40 CDEB CCc1oc(C(=O)[C@@H](C#N)C(=O)Nc2ncccn2)cc1C 101974702 UGIVJFVNXOBMGX-SNVBAGLBSA-N 298.302 1.902 30 40 CDEB N#Cc1nncn1CC(=O)Nc1ccc2ccccc2c1 52634211 FSQDAKTTWYZEIB-UHFFFAOYSA-N 277.287 1.942 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)[C@@H]1COc2ccccc2O1 42296448 ADVOQFLABLSNKA-RISCZKNCSA-N 274.320 1.835 30 40 CDEB Cc1cc(NC(=O)NCc2cccc(C#N)c2)n(C)n1 43433755 YGKJXMDHBCOERV-UHFFFAOYSA-N 269.308 1.922 30 40 CDEB CC(=O)[C@H]1C(=O)OC(C)=C(C(=O)c2ccccc2)C1=O 1716794 QELXRILISOJPER-LLVKDONJSA-N 272.256 1.474 30 40 CDEB N#Cc1ccc(Sc2nc(N)cc(N)n2)c([N+](=O)[O-])c1 6257409 BSXKFDIUIORMTH-UHFFFAOYSA-N 288.292 1.572 30 40 CDEB C=CCNC(=O)C1CCN(C(=O)c2cccs2)CC1 7131150 SGZLQBXSWTZSEL-UHFFFAOYSA-N 278.377 1.903 30 40 CDEB CC(C)CCNS(=O)(=O)c1ccc(C#N)cc1 7374334 IYWRBJYXMQQSSP-UHFFFAOYSA-N 252.339 1.883 30 40 CDEB C[C@@H](NS(=O)(=O)N(C)CCC#N)c1ccccc1 27931600 ISYRVZHBYUQUEF-LLVKDONJSA-N 267.354 1.427 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccc(OCCC)cc1 9232174 NPCSPUDLMZJRPM-UHFFFAOYSA-N 262.309 1.716 30 40 CDEB COCCN/C(=N/C(C)C)NCc1cccc(OC)c1 95962618 JHGWQLAMLSRJMG-UHFFFAOYSA-N 279.384 1.785 30 40 CDEB Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)o1 104393899 MPXUNTJELIQSTO-OWMINZKUSA-N 270.288 1.729 30 40 CDEB N#Cc1ccc(S(=O)(=O)CCn2cccn2)c(Cl)c1 97021337 LBRFMIFHDFWTJG-UHFFFAOYSA-N 295.751 1.882 30 40 CDEB CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])o1 408731772 PQOXISBDKYOKQC-LLVKDONJSA-N 279.252 1.747 30 40 CDEB C=CCOc1ccc(/C=N\NC(N)=S)cc1OC 35191419 JICORDGDTMYCQG-ZSOIEALJSA-N 265.338 1.427 30 40 CDEB CCn1cnnc1CNC(=O)c1ccc(C#N)cc1 47021037 GLVIBANLGCJVND-UHFFFAOYSA-N 255.281 1.100 30 40 CDEB CCOCCOc1c(N)cc(C#N)n1CCOC 225876735 XGJGAAWYOMQJHJ-UHFFFAOYSA-N 253.302 1.004 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)CO 225635973 OUNXBPCSWYILCM-MELADBBJSA-N 295.360 1.098 30 40 CDEB COC(=O)C1=C[C@H]2[C@@H]3[C@@H]1C=C[C@@H]3C(C#N)(C#N)C2(C#N)C#N 45070584 BHUXPMIGPXBCNJ-LPTSXCQYSA-N 290.282 1.215 30 40 CDEB N=C(NCc1ccccc1)N/C(N)=N\c1ccccc1 95832101 FIERDZDUEHNUSA-UHFFFAOYSA-N 267.336 1.947 30 40 CDEB C=CCO[C@@H]1C[C@@H]2CN(Cc3ccco3)CCN2C1 96054956 IJHRGMSNRSJXGD-UKRRQHHQSA-N 262.353 1.741 30 40 CDEB C=CCN1CCN(S(=O)(=O)c2cccc(OC)c2)CC1 96286899 KTXBGGNNHNRTLJ-UHFFFAOYSA-N 296.392 1.188 30 40 CDEB C=CCN1CCC2(CCN(C(=O)c3ccco3)CC2)C1=O 96046823 KKJBQHRVXGQXJG-UHFFFAOYSA-N 288.347 1.920 30 40 CDEB Cc1cc(C)n(-c2ccc(C(=O)N(CC#N)CC#N)cc2)n1 69437555 AXJKNSSCKDKXJS-UHFFFAOYSA-N 293.330 1.979 30 40 CDEB CSC[C@@H]1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1 299888665 SRQKTCXJCCHINN-QMMMGPOBSA-N 285.281 1.706 30 40 CDEB Cc1nc(N)c2c(C#N)c(Br)[nH]c2n1 90562549 KPLDAQDCNQWXED-UHFFFAOYSA-N 252.075 1.483 30 40 CDEB N#Cc1cc(F)ccc1CN1C(=O)[C@@H]2CCCN2C1=O 89768445 VAFICXILKCKBJX-LBPRGKRZSA-N 273.267 1.624 30 40 CDEB N#Cc1ccc(CN2CC3(CC(=O)N(CC4CC4)O3)C2)cc1 1549160795 BIFPGWLAKRHXSI-UHFFFAOYSA-N 297.358 1.687 30 40 CDEB N#Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1N 5372425 RBZNQLLNAHUQIO-UHFFFAOYSA-N 274.196 1.143 30 40 CDEB CN(C)C(=O)c1ncccc1B1OC(C)(C)C(C)(C)O1 206104631 RQERLPVCNJVOLH-UHFFFAOYSA-N 276.145 1.083 30 40 CDEB Cc1sc2nc(Cn3cnc(C#N)n3)[nH]c(=O)c2c1C 21914167 PIOKIJXATFPAIB-UHFFFAOYSA-N 286.320 1.113 30 40 CDEB C=CCNC(=O)CCCNC(=O)c1cccs1 24360309 LKPVUVHBIJCTJZ-UHFFFAOYSA-N 252.339 1.560 30 40 CDEB OCCN/N=C/c1cc(Br)ccc1O 4050985 WNACNZMBSAYECI-WUXMJOGZSA-N 259.103 1.071 30 40 CDEB C=CCOCCOCCOCCOCCOCC=C 4831020 LOTZOIWSPWSBCZ-UHFFFAOYSA-N 274.357 1.441 30 40 CDEB N#Cc1cccc(NC(=O)CCCNC(=O)C2CC2)c1 32658968 JYMYHPHBXDTNBO-UHFFFAOYSA-N 271.320 1.803 30 40 CDEB N#Cc1cc(N2CC[C@H](N3CC=CC3)C2)ccc1[N+](=O)[O-] 102254381 IWICBWZPXANOOR-AWEZNQCLSA-N 284.319 1.917 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N1CCO[C@H](C)C1 105557763 YKOIKTDFZVSRJG-MBNYWOFBSA-N 267.373 1.150 30 40 CDEB C=CCNC(=O)CN1CCc2sccc2[C@H]1C 16420679 XOEYVXRAXAXWDX-SNVBAGLBSA-N 250.367 1.969 30 40 CDEB CN1C(=O)N[C@H](c2ccccc2)C2=C1CSC2=O 1425500 WHKPMSSQLPSIIN-LLVKDONJSA-N 260.318 1.910 30 40 CDEB Cc1ccc(C)c(/C=c2\sc(=C(C#N)C#N)n(C)c2=O)c1 10025937 AOEPBEQINWJZTQ-AUWJEWJLSA-N 295.367 1.090 30 40 CDEB COc1cc(C#N)ccc1O[C@H](C)C(=O)N1CCOCC1 10028353 LOHFBQLKCUAGSE-LLVKDONJSA-N 290.319 1.193 30 40 CDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1 18284385 DQYVYPUJPGZOBA-ZDUSSCGKSA-N 293.294 1.757 30 40 CDEB C=CCNC(=O)c1ccc(N[C@H]2CCC[C@]2(C)CO)nc1 84673412 HHPBKQAFFNKVCT-XJKSGUPXSA-N 289.379 1.960 30 40 CDEB CCNC(=O)CNc1cc(C#N)cc([N+](=O)[O-])c1C 95464238 RUGUBIFEUJRTTK-UHFFFAOYSA-N 262.269 1.323 30 40 CDEB CC[C@H](C#N)S(=O)(=O)Nc1ccccc1CN 88476680 DKTQLSDKBSGNPW-SNVBAGLBSA-N 253.327 1.189 30 40 CDEB N#Cc1ncn(C[C@H](O)Cc2ccc(C(F)(F)F)cc2)n1 95974809 PHOSZKTYQPMJCM-LLVKDONJSA-N 296.252 1.772 30 40 CDEB Cc1nn(C)c2c(=O)n(Cc3ccc(C#N)cc3)cnc12 32649077 VPQRLICEZZLGBF-UHFFFAOYSA-N 279.303 1.358 30 40 CDEB N#CCSc1nc2cc(Cl)ccc2c(=O)n1N 71768828 SCNATPIQKFZXIN-UHFFFAOYSA-N 266.713 1.379 30 40 CDEB Cc1c(N)cc(C#N)n1CC(=O)N1CCC[C@@H](C)C1 225858401 NHUXQHYFBRNZKP-SNVBAGLBSA-N 260.341 1.509 30 40 CDEB C=CCCCN(C)C(=O)Nc1cc(OC)ncn1 96501628 NFYGUATZGCKKSH-UHFFFAOYSA-N 250.302 1.915 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](c2nc[nH]n2)C1 96452899 RHQFLKHCVZXMEX-SNVBAGLBSA-N 298.306 1.969 30 40 CDEB Cc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1C#N 200324154 UZFBQKSUBVUCEA-UHFFFAOYSA-N 261.130 1.120 30 40 CDEB C=CC[C@@]1([C@H](C)CCC)C(=O)NC(=S)N(C)C1=O 5560784 UGYQKRNDEUWFCM-NOZJJQNGSA-N 268.382 1.858 30 40 CDEB C[C@@H]1O[C@H](C)[C@H](O)C2=C1C(=O)c1ccccc1C2=O 5664627 HKZOWIWONQIFID-DAROEXNTSA-N 258.273 1.530 30 40 CDEB CC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 13572895 QAZSDLODTJJGFT-LBPRGKRZSA-N 291.332 1.977 30 40 CDEB N#Cc1cccc(C(=O)N2CC(Nc3ncccn3)C2)c1 245053400 OSJAFRKVVZOFSI-UHFFFAOYSA-N 279.303 1.285 30 40 CDEB C=CC[C@]1([C@@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O 1530929 NZXKDOXHBHYTKP-HZMBPMFUSA-N 262.309 1.307 30 40 CDEB fda COc1c(C)c(=O)n2c3ccccc3n(C)c2c1C#N 1610102 GVJQSRGGTHZXSF-UHFFFAOYSA-N 267.288 1.980 30 40 CDEB COc1ccc(OC)c(N2C(=O)C=C(C)[C@@]2(O)CC#N)c1 2033339 KQFSMRXGZSWVPH-HNNXBMFYSA-N 288.303 1.599 30 40 CDEB CCN(CC)C(=O)CCCC(=O)/N=C1/NCCS1 60364116 JRVFAKNOHZWROI-UHFFFAOYSA-N 271.386 1.244 30 40 CDEB COc1ccc(C(=O)Cn2cnc(C#N)n2)c(OC)c1 21914298 JWDAKAWXGUEIIJ-UHFFFAOYSA-N 272.264 1.050 30 40 CDEB O=C1CSC(=S)N1/N=C\c1ccc(O)cc1 409349855 RCNHERYGNYITBQ-WZUFQYTHSA-N 252.320 1.586 30 40 CDEB CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-] 2397370 VUHVBUZVZYEYDM-GFCCVEGCSA-N 252.270 1.368 30 40 CDEB C=CCN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 10888606 BJXJYJAXICQHKL-AWEZNQCLSA-N 274.276 1.368 30 40 CDEB CN(C)/C=C1/CN(c2ccc([N+](=O)[O-])cc2)CCC1=O 4052628 CQODAQSMWHJFKB-LUAWRHEFSA-N 275.308 1.820 30 40 CDEB COc1cc2c(cc1/C=N/NC(N)=S)O[C@@H](C)C2 4338742 FENAQKIYOIINME-GYXDYACRSA-N 265.338 1.186 30 40 CDEB Cc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)s1 9109506 FBENZQSCNHOSSL-QOMRTYFESA-N 297.361 1.453 30 40 CDEB O=c1[nH]ncc(N/N=C/c2cccc([N+](=O)[O-])c2)c1Cl 9356788 KVFIEQWUWHKKOA-WLRTZDKTSA-N 293.670 1.778 30 40 CDEB CCCS(=O)(=O)NCCOc1ccc(C#N)cc1 76062442 LFRLKSWCGZGAQI-UHFFFAOYSA-N 268.338 1.266 30 40 CDEB Cc1ncc2c(n1)CCC[C@@H]2Nc1nccnc1C#N 95397837 OIQRWNFHBHTCBT-LBPRGKRZSA-N 266.308 1.936 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C#N 218383393 NPSRTNPMWNEEAL-VWYCJHECSA-N 270.741 1.071 30 40 CDEB Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1NC(=O)C2 199806866 LSXZFIYNWBSCPH-UHFFFAOYSA-N 273.141 1.789 30 40 CDEB CCS(=O)(=O)c1cnc(S)c(C#N)c1C1CC1 96510085 XKNDEEDCBBASFY-UHFFFAOYSA-N 268.363 1.913 30 40 CDEB CCN(CC#N)C(=O)/C=C/c1ccc2c(c1)OCO2 49426982 YKQQPKKQRLHTRY-GQCTYLIASA-N 258.277 1.801 30 40 CDEB O=C[C@H]1C[C@H](OC(=O)c2ccccc2)[C@@H]2OC(=O)C[C@H]12 96308281 NFHSMWGWDMPSTC-NRWUCQMLSA-N 274.272 1.363 30 40 CDEB CCc1nsc(N2CCN(CCCCC#N)CC2)n1 96441693 SRBLQHIFAJRQOU-UHFFFAOYSA-N 279.413 1.916 30 40 CDEB N#CCOC(=O)COc1ccc(N2CCCC2=O)cc1 16464418 QXCLUDXCUCDARG-UHFFFAOYSA-N 274.276 1.259 30 40 CDEB CC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)C(=O)CCN(C)C 5552657 KWVPPOCNSGWGCC-DHZHZOJOSA-N 280.280 1.681 30 40 CDEB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O[C@H](C)C#N)C2=O 25083373 LWOVBJVYSXCRGW-ZJUUUORDSA-N 286.287 1.435 30 40 CDEB CN(C)C(=O)[C@@H]1CCCN1Cc1ccccc1C#N 27566175 QQVFHSNSENMRHL-AWEZNQCLSA-N 257.337 1.611 30 40 CDEB CCOC(=O)/C(=C(/C)O)C1([C@H](C#N)C(N)=O)CCCCC1 100096923 TVDHACHZCHYWBM-KPMWUXBGSA-N 294.351 1.957 30 40 CDEB S=C(NC[C@@H]1CCCO1)N/N=C/c1cccnc1 72155 ZTCADIMUMOWYMD-UXYFDLPDSA-N 264.354 1.059 30 40 CDEB N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C1c1ccc(Cl)cc1 1573185 KDOBXQFTQMISCP-UWVGGRQHSA-N 273.679 1.360 30 40 CDEB COC(=O)[C@@H]1CCCC2=C(C)C(=O)CC[C@@]21C(=O)OC 343233 CLVXVPBARWOBRQ-XHDPSFHLSA-N 280.320 1.798 30 40 CDEB CC/C(C)=N/Nc1ccc(S(=O)(=O)NC2CC2)cn1 46099258 AXXDEIBSNBIXFB-NTEUORMPSA-N 282.369 1.720 30 40 CDEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\C(=O)NC(N)=O 100366725 MLLMQXXORLUJQT-FCYWRHTESA-N 250.298 1.133 30 40 CDEB COC(=O)C(=NNc1cccc(C)c1)C(=O)OC 105252223 IOKVUCNWOKKMHM-UHFFFAOYSA-N 250.254 1.109 30 40 CDEB CCNC(=O)[C@H]1CCCN(c2ncc(C#N)cc2Cl)C1 69454537 JBGPLHSYDXOIHA-NSHDSACASA-N 292.770 1.959 30 40 CDEB COc1ccc(/C=N/Nc2ncnc3[nH]cnc23)c(OC)c1 4106459 KGNNJNQAYSIWSF-KPSZGOFPSA-N 298.306 1.816 30 40 CDEB C[C@H]1S/C(=N/N=C/c2ccc(N(C)C)cc2)NC1=O 5127421 ZILZXTYMULSQQD-MBBDXHFBSA-N 276.365 1.694 30 40 CDEB C[C@H](O)CN1CCN(c2cccc(F)c2C#N)CC1 69661839 TXCFNDMSBISTOM-NSHDSACASA-N 263.316 1.200 30 40 CDEB CCN(CC(=O)NC1(C#N)CCCC1)C[C@H](C)C(=O)OC 65564846 FUFRFWIPAPFIEE-LBPRGKRZSA-N 295.383 1.070 30 40 CDEB COc1ccccc1OCC#CCNC[C@@H]1CCCO1 4840128 OTMARELRHWWDCA-AWEZNQCLSA-N 275.348 1.846 30 40 CDEB CCO[C@H]1C[C@@H](/N=C(\N)NC2CC2)C12CCCC2 97011884 RNQVFBKDLIMTGG-NEPJUHHUSA-N 251.374 1.791 30 40 CDEB S/C(=N\CN1CCCCC1)NCN1CCCCC1 34771385 VEXDNVFMQXSWEG-UHFFFAOYSA-N 270.446 1.749 30 40 CDEB CC(=O)C1=C(C)NC(=N)N[C@@H]1c1ccc(N(C)C)cc1 33688840 YZBUZGWYWOLKLL-CQSZACIVSA-N 272.352 1.784 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C=O 225659851 XYLQBQBCBZLWGN-SDDRHHMPSA-N 267.281 1.045 30 40 CDEB C=C[C@H](C)NC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1 96485911 BPPXMNUHFHRWEK-UWVGGRQHSA-N 279.306 1.839 30 40 CDEB CC[C@H](C#N)N(C)c1nc(NC(C)C)nc(OC)n1 255190297 WGXUPHBGKCTXIW-SECBINFHSA-N 264.333 1.439 30 40 CDEB C#CCN(CC)S(=O)(=O)c1ccccc1C(=O)OC 57101294 NSSGVFZUJCIWAC-UHFFFAOYSA-N 281.333 1.117 30 40 CDEB O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)c(Cl)c1 96031302 FRLLOFWBBYUDAN-UHFFFAOYSA-N 290.110 1.341 30 40 CDEB in-vitro CCOc1ccc([C@H](C#N)C(=O)C(=O)OC)cc1OCC 12357228 AROUHNMTUIUODM-NSHDSACASA-N 291.303 1.833 30 40 CDEB CCOC(=O)c1nc[nH]c1/N=N\c1nc(O)c(C#N)[nH]1 17175508 DJPGDUSCMBLUKX-MSUUIHNZSA-N 275.228 1.302 30 40 CDEB Cc1nn(-c2ccccc2)c(Cn2cnc(C#N)n2)c1C#N 10803230 FDJDMABUMUHPST-UHFFFAOYSA-N 289.302 1.564 30 40 CDEB CC(C)(C)NC(=O)[C@H]1CCN(c2ccc(C#N)nc2)C1 1888846750 DJDFIEDAGWMRAA-NSHDSACASA-N 272.352 1.694 30 40 CDEB Cc1nc(C(=O)N2CCC[C@@H](C(=O)O)C2)ccc1C#N 37436036 MDRZCKNZKUXZCE-LLVKDONJSA-N 273.292 1.199 30 40 CDEB C=CCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1cc[nH]c1 1565546636 BIOHBZHAFYCLGJ-NEPJUHHUSA-N 259.309 1.016 30 40 CDEB CN(C)CCC(=O)C(=Cc1ccco1)C(=O)CCN(C)C 1585820 VMAUTNURCFPRBE-UHFFFAOYSA-N 292.379 1.705 30 40 CDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1cnn(C)c1)CCO2 107720684 IMQPGGYUBDIQBN-RBSFLKMASA-N 277.368 1.355 30 40 CDEB Cc1cc(C(F)(F)F)nn1C[C@@H](C)/C(N)=N\O 12395063 WJSFIUBTHPIDCP-RXMQYKEDSA-N 250.224 1.593 30 40 CDEB O=C1C[C@H](/C(O)=N/c2ncn[nH]2)CN1CCc1ccccc1 26263422 DPXNIIUWVLINGW-LBPRGKRZSA-N 299.334 1.484 30 40 CDEB C[N+](C)(C)CC#CCCCCC#CC[N+](C)(C)C 1883677 TXWBNUGENVMUSH-UHFFFAOYSA-N 250.430 1.966 30 40 CDEB C#CCNC(=O)c1ccccc1NCc1nc(C2CC2)no1 58192560 JKJQANCHMIQHPB-UHFFFAOYSA-N 296.330 1.922 30 40 CDEB C[C@@]1(C(=O)O)CCN(C(=O)COc2ccc(C#N)cc2)C1 62913708 GDPTWVMNIGZEOA-OAHLLOKOSA-N 288.303 1.260 30 40 CDEB N#CC1(NC(=O)Cc2ccccc2[N+](=O)[O-])CCC1 63477178 KIDXKPZVPUBYEY-UHFFFAOYSA-N 259.265 1.700 30 40 CDEB O=C(/C=C/N[C@@H](CO)c1ccccc1)C(F)(F)F 4003125 JKSMOGSRBAZBME-FGEFZZPRSA-N 259.227 1.955 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc(O)c(OC)c2)C1=O 409142266 XJFTWSHPFITKBS-JXMROGBWSA-N 274.276 1.480 30 40 CDEB N=C(NOC(=O)COc1ccccc1)c1ccncc1 13865150 LLPKCRDZQJTYQJ-UHFFFAOYSA-N 271.276 1.534 30 40 CDEB COCC/N=C(/S)NNc1ccccc1[N+](=O)[O-] 13878991 UDVPABDHGMJOTM-UHFFFAOYSA-N 270.314 1.444 30 40 CDEB CCN(CCS(C)(=O)=O)[C@H](C)c1ccc(C#N)cc1 65465549 PNACMVWYPITANN-GFCCVEGCSA-N 280.393 1.986 30 40 CDEB CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C[C@H](C#N)CCC#N 71880781 SWVBIKKDDQSNOQ-HRCADAONSA-N 288.395 1.905 30 40 CDEB C[C@H](C#N)CNC(=O)Nc1nncc(-c2ccccc2)n1 72314055 BMDSCYGTVICXKD-SNVBAGLBSA-N 282.307 1.820 30 40 CDEB Cc1nn(CC(=O)N2CCc3ccccc32)c(N)c1C#N 79065158 FLFSXVLAKODSJN-UHFFFAOYSA-N 281.319 1.235 30 40 CDEB COc1ccc(/C=N\N=C(\N)c2ccccn2)cc1[N+](=O)[O-] 38204229 XLFSGZRVPNNFGJ-MFOYZWKCSA-N 299.290 1.738 30 40 CDEB C=CCNC(=O)c1nnn(-c2cccc(F)c2C)c1C 67264027 AVRIOXASXOCNDA-UHFFFAOYSA-N 274.299 1.939 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)C(=O)O 218349681 BKGSAIRBVMOVCZ-SGMGOOAPSA-N 293.344 1.490 30 40 CDEB O=C1N=c2ccccc2=C1N/N=C\C=C\c1ccccc1 35254227 KHZYBGQUSBZTPE-YKYHQJSKSA-N 275.311 1.243 30 40 CDEB CNC(=O)c1cccc(CCNc2ccc(C#N)cn2)c1 77229294 NDSPUVYRHRLOTR-UHFFFAOYSA-N 280.331 1.967 30 40 CDEB CC/N=C(\NCC)NCCc1nc(C)c(C)s1 195540374 BFUNVOAAQQFONA-UHFFFAOYSA-N 254.403 1.877 30 40 CDEB C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cccc2[nH]ccc12 132111206 JKZHGFDXHIKXSG-SNVBAGLBSA-N 284.319 1.867 30 40 CDEB C=CCNC(=O)CC(C)(C)NC(=O)OC(C)(C)C 96416865 REYAANARAPYYQY-UHFFFAOYSA-N 256.346 1.982 30 40 CDEB C=CCO[C@H]1C[C@H]2CN(Cc3cccnc3)CCN2C1 96054981 JHYRBASBBOCVIN-HOTGVXAUSA-N 273.380 1.543 30 40 CDEB C#CCNC(=O)N(CC)[C@@H]1CCN(c2ccccc2)C1=O 75104820 BMERWZSOZZDPNT-CQSZACIVSA-N 285.347 1.457 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)[C@H](O)[C@@]3(C)C[C@H]12 96295994 RSIRJQBBTRXQHY-NPZCKLCXSA-N 264.321 1.470 30 40 CDEB biogenic,in-vitro N#CCc1ccc(/N=N/c2c(N)nc(N)nc2O)cc1 17821445 WEUYMGBADGRXDA-VHEBQXMUSA-N 269.268 1.828 30 40 CDEB C[C@H](O)CN1CCN(Cc2ccc(C#N)cc2)C[C@H]1C 106840872 UIYLBTCHMYMQQN-KGLIPLIRSA-N 273.380 1.445 30 40 CDEB N#Cc1nccnc1N1CC(N2C[C@H]3CCC[C@H]3C2)C1 1889057376 XRKKVHPFHYTPRO-TXEJJXNPSA-N 269.352 1.269 30 40 CDEB O=C(O)/C(Cc1ccc(O)c(Br)c1)=N/O 100544910 OTQJUBTXGZWKKA-YRNVUSSQSA-N 274.070 1.612 30 40 CDEB NS(=O)(=O)c1ccc(/N=C/c2ccco2)cc1 243466 SZWNSGUZUXWIOT-MDWZMJQESA-N 250.279 1.678 30 40 CDEB C[C@@H]1CN(C(=O)[C@@H](C)Oc2ccccc2C#N)CCO1 29781990 IKXNFUOTHQOURH-VXGBXAGGSA-N 274.320 1.573 30 40 CDEB C=CCO/N=C1\CC[C@@H](C(=O)OC)C(=O)[C@@H]1C(=O)CCC 102942564 AJEGLIMKSFLHED-RHAMKSMZSA-N 295.335 1.683 30 40 CDEB C#CCNC(=O)Cc1cc(Cl)c2c(c1)OCCO2 21972925 JOZZAYPZMLJEJF-UHFFFAOYSA-N 265.696 1.403 30 40 CDEB CCN(CC)C(=O)[C@@H](C)O/N=C/c1ccccc1O 3267943 DMWWTIBNNAPMPN-HGLKBHAMSA-N 264.325 2.000 30 40 CDEB C=CCNC(=O)Nc1ccc(S(C)(=O)=O)cc1 43419534 LPBSCLKCBWRNAJ-UHFFFAOYSA-N 254.311 1.398 30 40 CDEB CNC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 12643906 AFYDZTAMVGMZFO-UHFFFAOYSA-N 288.307 1.429 30 40 CDEB N#Cc1ccc(NC(=O)COc2nnc3ccccn23)cc1 8224890 OATUQRZJIQTKEC-UHFFFAOYSA-N 293.286 1.618 30 40 CDEB Cc1nc(C)n(C[C@H]2CCCN2c2ccc(C#N)cn2)n1 69632736 IHZGIVQISIAORN-CQSZACIVSA-N 282.351 1.831 30 40 CDEB N#Cc1cc(F)c(N2CCCN(C(N)=O)CC2)c(F)c1 78727559 KWPJYWBZIGWTQZ-UHFFFAOYSA-N 280.278 1.427 30 40 CDEB C=C[C@@H](C)NC(=O)NC[C@@](C)(O)c1ccc(F)cc1 95442766 KRIOWNRETXYIAP-QMTHXVAHSA-N 266.316 1.907 30 40 CDEB CN(C)CCN(C[C@@H]1CCCO1)C(=O)c1ccc(C#N)[nH]1 89314273 KICBOZNTKUGHTI-ZDUSSCGKSA-N 290.367 1.069 30 40 CDEB C#CCNC(=O)c1ccc(Cn2nc(C)cc2C)cc1 61343553 VAXFHHIOJGFQLQ-UHFFFAOYSA-N 267.332 1.911 30 40 CDEB Nc1ccc(S(=O)(=O)N/N=C\c2ccccc2)cc1 31623487 QIDFUWSSOHQINM-GDNBJRDFSA-N 275.333 1.581 30 40 CDEB C[C@H](C(=O)n1ncc(C#N)c1N)N1CCCCCC1 96436224 XLLWEYMXMPUMOJ-SNVBAGLBSA-N 261.329 1.242 30 40 CDEB C=CC[C@H](CC)NC(=O)NCC1(OC)CCOCC1 252496768 PRJZWSFWQDMETB-LBPRGKRZSA-N 270.373 1.836 30 40 CDEB Cc1cccc(S(=O)(=O)/N=C(\O)[C@@H]2COCCO2)c1 48511986 SIMOWVPGJAJESW-NSHDSACASA-N 285.321 1.056 30 40 CDEB COc1cc2ccnc(/C=N/NC(N)=S)c2cc1OC 5639781 VOTUEQKONNOGRR-FRKPEAEDSA-N 290.348 1.419 30 40 CDEB COc1ccc(/C=N\N=C2/NC(=O)[C@@H](C)S2)cc1 13547939 YZXLPFUAOLUXCX-CWWTZMIASA-N 263.322 1.637 30 40 CDEB CCOC(=O)COc1ccc(/C(C)=N/O)c(O)c1 5458703 NNOYJOQMKYIGAS-MDWZMJQESA-N 253.254 1.532 30 40 CDEB C=C(C)Cn1ccn(-c2ccc(OCC)cc2)c(=O)c1=O 1888879180 GDMHWGUBQMLXQP-UHFFFAOYSA-N 286.331 1.974 30 40 CDEB Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(C#N)cc1 6975299 GESWZLOGMSCISK-UHFFFAOYSA-N 290.348 1.709 30 40 CDEB CC1(C)[C@H]2CC[C@@]1(C(=O)O)c1nc(C#N)c(C#N)nc12 100746452 KXVFUUFIXANWSE-WJWGPLDTSA-N 268.276 1.460 30 40 CDEB CCOC(=O)/C(C(C)=O)=C1/OC(=O)c2ccccc21 362520 PDPRWZQOTIGGHM-VAWYXSNFSA-N 260.245 1.720 30 40 CDEB C/N=C(/NC)NCc1cccc(Br)c1 58246641 IUMPFXRPTLQYIB-UHFFFAOYSA-N 256.147 1.744 30 40 CDEB CC(C)(C)c1noc(CCC/C(O)=N/S(C)(=O)=O)n1 48487196 LSNYSNPJOICEHX-UHFFFAOYSA-N 289.357 1.606 30 40 CDEB C=C(Cl)CN(CCC(=O)OC)C[C@H]1CCCO1 71908411 NYUBTGYSGZJWTG-LLVKDONJSA-N 261.749 1.783 30 40 CDEB N#Cc1ncn(CCn2cnc3ccccc3c2=O)c1C#N 97050347 LGDHAZZKMYCPLG-UHFFFAOYSA-N 290.286 1.037 30 40 CDEB CN(C)[C@H]1CS(=O)(=O)OC2=C1CCc1sccc12 31772022 LGKROVPAKMOXGW-JTQLQIEISA-N 285.390 1.696 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C(=O)O)c1Br 225724632 BFCKAHTYGPOROM-UHFFFAOYSA-N 257.043 1.016 30 40 CDEB C=CCNC(=O)C1CCN(Cc2ccccc2O)CC1 199402558 HUALTQTVJNYTFM-UHFFFAOYSA-N 274.364 1.906 30 40 CDEB COC(=O)[C@H](c1cccc(C#N)c1)N1CCC(OC)CC1 83132927 XVRXGPRQDBHCAM-HNNXBMFYSA-N 288.347 1.883 30 40 CDEB C=CCCC[C@H](C)NC(=O)N1C[C@@H](CO)O[C@H](C)C1 190176101 NVTLZJZDPSHRTH-XQQFMLRXSA-N 270.373 1.522 30 40 CDEB C=CCNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 96343963 BSTVTBDRKZRBAA-SNVBAGLBSA-N 284.319 1.218 30 40 CDEB N#C[C@H]1COCCN1C(=O)[C@H]1CSc2ccccc21 98016481 BHLYIDBWRRPPLZ-JQWIXIFHSA-N 274.345 1.627 30 40 CDEB C[C@H]([C@@H](C)S(C)(=O)=O)N(C)Cc1ccccc1C#N 79097413 HXIPDDSDHZJSGC-VXGBXAGGSA-N 280.393 1.812 30 40 CDEB C=CCNC(=O)NC(=O)Cn1ccnc1C(C)C 96001660 YSWPVDZMJMLIQB-UHFFFAOYSA-N 250.302 1.018 30 40 CDEB CCOC(=O)C[C@@H]1COCC[C@@]1(C#N)C(=O)OCC 261508575 UTJKPDKUJJGCAU-MFKMUULPSA-N 269.297 1.049 30 40 CDEB O=S(=O)(/N=C1/CCCCCN1)c1cccs1 3193893 NGMSBBDQDHLART-UHFFFAOYSA-N 258.368 1.999 30 40 CDEB CN(c1ccccc1)c1nc(C#N)nc(N2CCOCC2)n1 4709438 UONKKSXZGGHUCE-UHFFFAOYSA-N 296.334 1.348 30 40 CDEB CC(=O)OCC[C@@H]1S/C(=N/N=C\c2ccco2)NC1=O 12438393 MQTYYAXHNRKJDD-BNDQCTAISA-N 295.320 1.154 30 40 CDEB O=C1C[C@H](N2CCOCC2)C=C1Nc1ccccc1 19857160 LDQSFPLFDIHFQP-CYBMUJFWSA-N 258.321 1.656 30 40 CDEB C/C(=N\N=c1/[nH]cccc1[N+](=O)[O-])c1cccnc1 4945867 NHFBDRURIXEZKZ-OQLLNIDSSA-N 257.253 1.643 30 40 CDEB C=CCNC(=S)N1CCN(Cc2ccco2)CC1 2766576 UIFJRIIEJCSMAA-UHFFFAOYSA-N 265.382 1.458 30 40 CDEB Cc1ccc(C(=O)N(C)Cc2cccc(C#N)c2)c(=O)[nH]1 75119551 OZVCTRJOHMNFBA-UHFFFAOYSA-N 281.315 1.827 30 40 CDEB C=CCN(CC(=O)NC(=O)NC)Cc1cccs1 57322241 IPUXNJUGUCLMHW-UHFFFAOYSA-N 267.354 1.192 30 40 CDEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCCN1CCOCC1)C2 22698158 ILWKDWOVXBAZLO-YOEHRIQHSA-N 292.423 1.817 30 40 CDEB C=CC/N=C(\N)NCc1ccc(NC(=O)NC(C)C)cc1 58340964 WRCZRPNVEPMPPD-UHFFFAOYSA-N 289.383 1.807 30 40 CDEB NC(N)=N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 6505889 KAYXSEZKLPLJHE-VIZOYTHASA-N 273.252 1.462 30 40 CDEB CC(C)N1C(=O)C(=O)N(Cc2ccccc2C#N)C1=O 7006457 WLHVHKKFHGWQGV-UHFFFAOYSA-N 271.276 1.257 30 40 CDEB C#CCNC(=O)N(C)[C@@H](C)Cc1ccccc1OC 80620621 SVLKHCNDIMUUHZ-LBPRGKRZSA-N 260.337 1.901 30 40 CDEB CCOC(=O)C(=O)[C@@H](Cc1ccc(Cl)nc1)C(=O)C#N 408733263 WSTVQZCQIQUGOF-VIFPVBQESA-N 294.694 1.119 30 40 CDEB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)/N=C1/NCCS1 36724906 WVZHEHAPOQPWJZ-KCJUWKMLSA-N 278.333 1.434 30 40 CDEB C#CCS(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1 218304741 YYHMMMNMDZJIOL-UHFFFAOYSA-N 288.708 1.210 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C1(C#N)C#N 218079092 BGHJWLIETNDQBB-OLZOCXBDSA-N 290.344 1.629 30 40 CDEB COc1cc2c(cc1OC)/C(=N/Nc1ccccn1)C(=O)N2 223737482 SGWJMQNBKVHBQO-UHFFFAOYSA-N 298.302 1.867 30 40 CDEB CCOCCn1c(C#N)cc(N)c1N1CCCCC1 225865550 BENBCMKFIZLDMG-UHFFFAOYSA-N 262.357 1.969 30 40 CDEB C=CCCCN1C(=O)N[C@](C)(c2cccnc2)C1=O 96461161 DCMPGQWWUNOLBL-CQSZACIVSA-N 259.309 1.815 30 40 CDEB CCCCc1nc(Cn2nc(C)c(C#N)c2N)no1 96461327 QOYVMPIHIZAXIP-UHFFFAOYSA-N 260.301 1.419 30 40 CDEB C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1cccnc1 96060506 RWPRXKOOTBTXRP-HNNXBMFYSA-N 299.378 1.512 30 40 CDEB CC(C)Oc1cncc(C(=O)N2CC[C@H]3O[C@H]3C2)c1 242701755 WOHJUKWFYCYWRY-OLZOCXBDSA-N 262.309 1.482 30 40 CDEB Oc1ccc(Br)cc1/C=N\n1cncn1 248289 TZHBWWKWEXIKOA-QCDXTXTGSA-N 267.086 1.628 30 40 CDEB CCOC(=O)C1=C(C)N/C(=C/N2CCCCC2)C1=O 4350740 CCCDAKUSHMPUTL-PKNBQFBNSA-N 264.325 1.323 30 40 CDEB C#CCOC(=O)[C@H]1OC(=O)[C@H](CCCCC)[C@H]1C 12652375 XEZYHXQIKRHOBL-UTUOFQBUSA-N 252.310 1.921 30 40 CDEB C=CCOC[C@H]1CN(C(=O)C2CC2)Cc2nnn(CC)c21 2055747908 YXAJSFYHBZQILB-GFCCVEGCSA-N 290.367 1.336 30 40 CDEB O=c1[nH]cc(/N=C/c2ccc(Br)cc2)c(=O)[nH]1 100183507 HRQQDZBIRXZNHE-WLRTZDKTSA-N 294.108 1.576 30 40 CDEB CCOC(=O)C(=NNc1ccccc1)C(=O)OCC 1640822 SHLSEDSSRWFXJI-UHFFFAOYSA-N 264.281 1.581 30 40 CDEB S=C(NCc1ccccn1)N/N=C\c1ccccn1 8652025 BTFYMPJMYCNLRM-YVLHZVERSA-N 271.349 1.475 30 40 CDEB N#Cc1ccc(NC(=O)NCCCN2CCOCC2)cc1 24690686 BAMHOHXXCXXQEJ-UHFFFAOYSA-N 288.351 1.402 30 40 CDEB N#CCN1CCC[C@H](NS(=O)(=O)c2cccc(F)c2)C1 69558372 NOGQMFSQEHPBBF-LBPRGKRZSA-N 297.355 1.092 30 40 CDEB N#CC1(NC(=O)CN2CCc3cncnc3C2)CCCCC1 69510563 PWXBIUIAGVYPHV-UHFFFAOYSA-N 299.378 1.177 30 40 CDEB C#CCNC(=O)NC[C@@H](c1ccc(Cl)cc1)N(C)C 96446075 ROGDXJRXWROJGK-ZDUSSCGKSA-N 279.771 1.875 30 40 CDEB C=CCCC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1 76377920 WYAOGJJIBNCEOK-MNOVXSKESA-N 259.371 1.425 30 40 CDEB C/N=C(/NCc1ccc(F)cc1)N1CCC(O)CC1 73881285 XQSOBYNDROCYRM-UHFFFAOYSA-N 265.332 1.358 30 40 CDEB CCO[C@@H]1C[C@@H](NC(=O)C2(C#N)CCCCC2)[C@@H]1OC 95942092 PQBVFZMEXNPWAS-UPJWGTAASA-N 280.368 1.769 30 40 CDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)C(C)(C)C)[C@H]1SC 62716337 WSDPPNBNSVXXGK-CYBMUJFWSA-N 299.392 1.924 30 40 CDEB Cc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 409407563 MPXUNTJELIQSTO-XRRVDJEJSA-N 270.288 1.729 30 40 CDEB CCS(=O)(=O)Nc1nn(C(C)(C)C)cc1C#N 130111802 TXQOOHWSLDMANX-UHFFFAOYSA-N 256.331 1.271 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)COC 225657046 PPLHRBSQRBWXEU-MGPQQGTHSA-N 297.351 1.883 30 40 CDEB Cc1ccc(-n2c(C)cc(=O)n(CCC#N)c2=O)c(C)c1 98063761 GIGBAYHDOVVKKF-UHFFFAOYSA-N 283.331 1.838 30 40 CDEB CCOC(=O)[C@]1(C#N)C[C@H](S(=O)(=O)CC)C[C@@H]1C 96532409 ZYOMNLYOJVXKTB-UMNHJUIQSA-N 273.354 1.293 30 40 CDEB O=C(O)C1CC(=NNc2ccnc(C(F)(F)F)n2)C1 1740818996 XYVGDTKRBSBMJS-UHFFFAOYSA-N 274.202 1.758 30 40 CDEB C=CCN1CCO[C@H]2CCN(C(=O)C(C)(C)C)CC[C@H]21 2055730070 WWUUADNWKRUCFG-KGLIPLIRSA-N 280.412 1.910 30 40 CDEB Cc1ccc(N2CCN(c3cc(C#N)ccn3)CC2)nn1 596068176 VGMOUCAGCWTGJK-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB CN(/N=C\c1ccc(C(=O)O)cc1)C1=NCCCCN1 8665629 KSUUNJAXDKJPSX-YVLHZVERSA-N 274.324 1.390 30 40 CDEB CC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1 12346554 IDNGSDKUQOSYRL-VGOFMYFVSA-N 250.327 1.202 30 40 CDEB C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1ccc(C#N)cc1 56017243 GDDSHZSRYMFGKT-VJFPMYOSSA-N 297.358 1.684 30 40 CDEB CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(N)c1 3282212 JGBIOLXOQZPOBV-UHFFFAOYSA-N 295.726 1.451 30 40 CDEB C=CCO[C@@H](C)C(=O)Nc1ccc(-n2cccn2)nc1 49276365 DTGSSXUUDNNMEV-NSHDSACASA-N 272.308 1.797 30 40 CDEB N#Cc1nnc2c(/N=N/c3ccccc3)c(N)nn2c1N 4419225 KWFRFNVDJRFPJM-FBMGVBCBSA-N 279.267 1.576 30 40 CDEB C[C@@H](C#N)OC(=O)/C=C/c1ccc2c(c1)OCCO2 5307794 CMPXWYGPNSFTPD-GFAPAMAISA-N 259.261 1.926 30 40 CDEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1cc(C)ccc1C 6556639 BUHDPXKZMRPIIN-WJDWOHSUSA-N 289.364 1.533 30 40 CDEB COC[C@H](C)N/C(N)=N/Cc1cc(F)cc(F)c1 72272436 FSWWNCFXARURGJ-QMMMGPOBSA-N 257.284 1.404 30 40 CDEB Cc1nnc(N2CCc3c(ncn3C)C2)c(C#N)c1C 71859651 NBQQILLQCAUWNK-UHFFFAOYSA-N 268.324 1.261 30 40 CDEB COC[C@@H]1CN(c2ccc(C#N)cc2F)CCO1 76063982 DYEHZXGMSVTRFO-NSHDSACASA-N 250.273 1.549 30 40 CDEB C[C@@H](Nc1ccn(CC(N)=O)n1)c1ccc(C#N)cc1 95991509 JVFMILMWNXUKKV-SNVBAGLBSA-N 269.308 1.413 30 40 CDEB N#CC1(NC(=O)c2cccc3c2OCCO3)CCC1 78726931 PLADMJNSPNDSNE-UHFFFAOYSA-N 258.277 1.634 30 40 CDEB C#CCNC(=O)c1cc2ccc(OC)cc2nc1C 48253812 XGKPSYWALBAKAI-UHFFFAOYSA-N 254.289 1.915 30 40 CDEB Cn1ccnc1Cn1c(C#N)cc(N)c1Br 225889454 YIYOKIPFZIKDKS-UHFFFAOYSA-N 280.129 1.486 30 40 CDEB CC(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 198023675 VXJKXQZRCGGAMJ-UHFFFAOYSA-N 263.102 1.306 30 40 CDEB C#CCOc1ccc(C(=O)N2C[C@@H]3CCC[C@H](C2)C3O)cc1 89261849 JJNOVLORNPMPKE-FKEKPDDDSA-N 299.370 1.932 30 40 CDEB COc1cccc(OCCN2CCN([C@H](C)C#N)CC2)c1 96502021 BYWYANUJMIAMTP-CQSZACIVSA-N 289.379 1.604 30 40 CDEB COCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(OC)c1 381898693 GRMLPMUEIUVZQX-UHFFFAOYSA-N 294.156 1.977 30 40 CDEB CCOC(OCC)/C(=C\N(C)C)N=C(C#N)C#N 17138809 CBFAAXLNNUZWRM-PKNBQFBNSA-N 250.302 1.277 30 40 CDEB CC1(C)OB(c2cnccc2N2CCOCC2)OC1(C)C 206103544 PMXCBGKHEAHJDA-UHFFFAOYSA-N 290.172 1.217 30 40 CDEB C=C(C)Cn1ccn(-c2ccc(OC)cc2)c(=O)c1=O 2086949968 FYPHMLLSBQNPCW-UHFFFAOYSA-N 272.304 1.584 30 40 CDEB COC(=O)/C(Cl)=N/Nc1ccc([N+](=O)[O-])cc1 101634709 RROVZGYVCWMFGU-WQLSENKSSA-N 257.633 1.732 30 40 CDEB N#Cc1cnn(-c2ncnc3sc4c(c23)CCC4)c1N 38133 MYGQVQZTFLFWSC-UHFFFAOYSA-N 282.332 1.820 30 40 CDEB CC(=O)Nc1ccc(C(=O)N(CC#N)CC#N)cc1 60671 MCJNJXFYYDCHKL-UHFFFAOYSA-N 256.265 1.134 30 40 CDEB C[C@H](SC1=CC(=O)c2c(O)ccc(O)c2C1=O)C(=O)O 1617043 NKCCLIOPANGWKR-YFKPBYRVSA-N 294.284 1.567 30 40 CDEB OC[C@@H](O)[C@H](O)/C=N/Nc1cc(Cl)ccc1Cl 4946080 YKZITUWWSXOTOH-RASBWHHFSA-N 279.123 1.105 30 40 CDEB CCONC(=O)c1c(C)oc(-n2cccc2)c1C#N 32848344 OVYDGKXAXXBICH-UHFFFAOYSA-N 259.265 1.932 30 40 CDEB Cc1c(C(=O)O)nn(-c2ccccc2)c(=O)c1C#N 563210 QEDSTBBJNQPZRS-UHFFFAOYSA-N 255.233 1.111 30 40 CDEB C/C(=N\N(C)C(N)=S)c1cc2ccccc2oc1=O 4792845 BTYHWROHNIDWBF-OVCLIPMQSA-N 275.333 1.692 30 40 CDEB O=C1N[C@@H]2CCCC[C@H]2N/C1=C\C(=O)c1cccs1 22115301 WVBJXHAAPPRMLS-VXNGBHNKSA-N 276.361 1.845 30 40 CDEB CC(C)(C)OC(=O)N1CCC[C@@H](OC[C@@H]2CO2)C1 36473666 YMJFIHFOWRJTCX-GHMZBOCLSA-N 257.330 1.801 30 40 CDEB CC(C)CCN/C(O)=N/S(=O)(=O)c1ccccc1 35327101 HYFNUPQYRWLTNZ-UHFFFAOYSA-N 270.354 1.925 30 40 CDEB C=C1C(=O)O[C@@H]2CC(=C)[C@H](O)CC/C(C)=C/[C@@H](O)[C@H]12 35781052 KNEQPJSDSYNUHP-AVVWKZQCSA-N 264.321 1.492 30 40 CDEB biogenic,in-vitro N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccoc2)C1 225484858 OIHJQDZGMUHOSJ-GFCCVEGCSA-N 298.302 1.625 30 40 CDEB Cc1nc(-c2nnc(/N=C(\O)C3=COCCO3)o2)cs1 49029261 ZEWPRQLNVMSDEE-UHFFFAOYSA-N 294.292 1.978 30 40 CDEB CCOc1ccc(C(=O)NC[C@@H]2CO2)cc1OCC 95096920 CBDLXEBRJITPED-LLVKDONJSA-N 265.309 1.613 30 40 CDEB N#Cc1cccc(N2CCOC[C@@]3(CCCNC3)C2)n1 96229089 VNVSFNYTNXMPCQ-OAHLLOKOSA-N 272.352 1.160 30 40 CDEB N#Cc1ncn(CC(=O)N(C2CCCC2)C2CC2)n1 48597915 KCTKHTJHCTZBNH-UHFFFAOYSA-N 259.313 1.083 30 40 CDEB CCOC(=O)/C(=N/O)c1ccccc1CCNC 91302132 MCSRKCATVHBCCD-NTCAYCPXSA-N 250.298 1.190 30 40 CDEB Cc1csc(C2=C(N)N(/N=C/c3ccncc3)CC2=O)n1 13727693 JGLMIRRUMVTMLW-UBKPWBPPSA-N 299.359 1.393 30 40 CDEB C=CCN[C@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258643 XHVQEJXPTWZQJF-GFCCVEGCSA-N 273.292 1.116 30 40 CDEB Cc1ccc(N/N=C2\N[C@H](C)COC2=O)cc1Cl 75560 PAWZVZJRTUVYDX-MRVPVSSYSA-N 267.716 1.909 30 40 CDEB N#Cc1c(CC(=O)O)cc(=O)n2c1[nH]c1ccccc12 1622353 JCODYAQBQNCKDA-UHFFFAOYSA-N 267.244 1.280 30 40 CDEB COS(=O)(=O)CC(O)(c1ccccc1)c1ccccc1 1723881 FKOSJZZMOHBEJQ-UHFFFAOYSA-N 292.356 1.899 30 40 CDEB Cc1nn2c(=O)cc(Cc3ccccc3)[nH]c2c1C#N 101202571 MWMDIDNBJDGUHX-UHFFFAOYSA-N 264.288 1.794 30 40 CDEB CC(C)(S)[C@@H](NC(=O)Cc1ccccc1)C(=O)O 4809362 MTYUIPPHWJZKDX-NSHDSACASA-N 267.350 1.507 30 40 CDEB O=S1(=O)OC(F)(F)[C@]1(F)C(F)(F)C(F)(F)F 103627186 XFQNCGMSDNWFBS-REOHCLBHSA-N 280.092 1.803 30 40 CDEB C#CCNC(=O)CN1CCC[C@@H]1c1ccc(C)cc1 32754414 BGEJJXGDNWZTHM-OAHLLOKOSA-N 256.349 1.881 30 40 CDEB C=CCNC(=O)C(=O)NCCOc1ccc(Cl)cc1 59474726 HYKNDQKIBZUHMR-UHFFFAOYSA-N 282.727 1.137 30 40 CDEB N/C(=N\OCC(=O)NC1CCCCC1)C1CCCC1 60741882 QSERGTFIATUDPV-UHFFFAOYSA-N 267.373 1.914 30 40 CDEB Cn1cnnc1C1CCN(c2ccc(C#N)cn2)CC1 58343090 QLWDMHGNSGPDPJ-UHFFFAOYSA-N 268.324 1.466 30 40 CDEB C=CCN(Cc1cccc(C#N)c1)C(=O)NCCOC 49477371 SFENNQJVVSIDQZ-UHFFFAOYSA-N 273.336 1.902 30 40 CDEB N#CCn1ncn(-c2ccc(Br)cc2)c1=O 6883696 ICAVFQVCGSFMPT-UHFFFAOYSA-N 279.097 1.320 30 40 CDEB C#CCNC(=O)COC(=O)c1cc2ccccc2cc1O 7195988 PXSQESPELAYDOY-UHFFFAOYSA-N 283.283 1.452 30 40 CDEB CC(C)C[C@@H](CO)NC(=O)NCC#Cc1ccccc1 95424262 JKUAKQIXGRWIIX-HNNXBMFYSA-N 274.364 1.744 30 40 CDEB COc1cc(C)c(S(=O)(=O)N[C@@H](C)C#N)cc1OC 89575504 ZMWFYVBHJXQXFJ-VIFPVBQESA-N 284.337 1.203 30 40 CDEB CO[C@]1(C)C[C@H](NS(=O)(=O)CCCCC#N)C1(C)C 74975629 ORIYUBOPAPVMED-WCQYABFASA-N 288.413 1.803 30 40 CDEB C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@H]3C[C@H]12 238746562 SSZZFAJCDFWCJW-NJTCAMEISA-N 264.321 1.973 30 40 CDEB biogenic,in-vitro C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)NCc1cccnc1 96184350 ATQGLWPSUJCQPR-LSDHHAIUSA-N 286.379 1.626 30 40 CDEB C=CCO[C@H]1CCN(C(=O)COC)[C@H]1Cc1ccncc1 96200780 HNAJGSOPZPXGKL-GJZGRUSLSA-N 290.363 1.443 30 40 CDEB CCN1CCN(c2nn(-c3ccccc3C)nc2C#N)CC1 256048062 QLBDZYREBYUVJB-UHFFFAOYSA-N 296.378 1.589 30 40 CDEB COC(=O)c1ccc(/C=N\Nc2ocnc2C#N)cc1 94992861 RWHNLIBSCIRSDJ-APSNUPSMSA-N 270.248 1.779 30 40 CDEB N#Cc1ccc(OC(F)(F)F)cc1S(N)(=O)=O 575344987 LWIIJDYKOFJMGQ-UHFFFAOYSA-N 266.200 1.104 30 40 CDEB CCn1c(Cn2cnc(C#N)n2)nc2cc(F)ccc21 66256416 WVEOEJSVIDVTFC-UHFFFAOYSA-N 270.271 1.707 30 40 CDEB C=CCN(Cc1ccccn1)[C@@H]1CCS(=O)(=O)C1 96424205 SJAWQYUFXRUBRR-CYBMUJFWSA-N 266.366 1.257 30 40 CDEB C[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 5677710 NPSXBASVMDRWRN-VPWBDBDCSA-N 280.283 1.391 30 40 CDEB N=C(N)N/C(N)=N\c1ccc(-c2ccccc2)cc1 1681325 OQDMEBNIFZCTJC-UHFFFAOYSA-N 253.309 1.783 30 40 CDEB CC(C)[C@@H]1NC(=O)N(Cc2ccc(C#N)cc2F)C1=O 11044957 BFHNZDIMAKHZHX-LBPRGKRZSA-N 275.283 1.774 30 40 CDEB C=CCn1nnc(NC(=O)c2cccc([N+](=O)[O-])c2C)n1 10010765 VBEUXRXPTSUWBH-UHFFFAOYSA-N 288.267 1.328 30 40 CDEB N#CC1(C#N)CO[C@@]23CCCCC[C@@H]2[C@@]1(C#N)C(=N)O3 102719922 HOQAFHDNCGYPQY-DDTOSNHZSA-N 270.292 1.844 30 40 CDEB CCn1ncc(N[C@H](C)n2cc([N+](=O)[O-])c(C)n2)c1C#N 2787851 KWNNILMTOAMINS-VIFPVBQESA-N 289.299 1.818 30 40 CDEB C=CCNC(=O)c1cccc(S(=O)(=O)NC(C)C)c1 15508692 BGVDMOLPCFDTNC-UHFFFAOYSA-N 282.365 1.289 30 40 CDEB C#CCNC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1 49057256 JAXNQXQIDHJNHZ-LLVKDONJSA-N 250.342 1.021 30 40 CDEB COC(=O)[C@@H](c1cc(F)ccc1F)N(C)CC#N 69022689 HODAYUDJZVKHDS-LLVKDONJSA-N 254.236 1.634 30 40 CDEB C=CCNC(=O)NCC[S@@](=O)c1ccccc1F 70039534 QLJRSPYOKOLMND-SFHVURJKSA-N 270.329 1.419 30 40 CDEB C#CCN1CCN(Cc2cc(F)ccc2C#N)CC1 89946209 OJSJNHKYHUIEIS-UHFFFAOYSA-N 257.312 1.448 30 40 CDEB Cc1cn2c(n1)CC[C@H](NC(=O)C1(C#N)CCC1)C2 72290090 HFHDWSGVJVGSCC-NSHDSACASA-N 258.325 1.316 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CSc1ncc[nH]1 79004120 LOHBRJFDYAXFNM-NSHDSACASA-N 252.343 1.556 30 40 CDEB CCS[C@H]1CC[C@]1(O)CNC(=O)C1(C#N)CCCC1 79001184 HWAPEYJMMRUNMQ-FZMZJTMJSA-N 282.409 1.833 30 40 CDEB CCSc1ncc(Br)c(C(=O)NO)n1 217599313 MMRPPWBOJCPCSC-UHFFFAOYSA-N 278.131 1.470 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(C#N)C#N 218345368 DQSOMZVKKZDCSQ-GHMZBOCLSA-N 264.281 1.370 30 40 CDEB CC(C)[C@H](N)[C@@H](O)COc1cccc2[nH]c(C#N)cc12 223734050 YCIRDRACDKNKJQ-ZFWWWQNUSA-N 273.336 1.763 30 40 CDEB CN1CCCC[C@@H]1CC/C(O)=N/Cc1n[nH]c(=N)o1 329368439 HWINBNGFIZDLDA-SECBINFHSA-N 267.333 1.203 30 40 CDEB N#Cc1nc(N)n(CCOC2CCCCCC2)c1C#N 96494611 RSJFGCLIHFEMPT-UHFFFAOYSA-N 273.340 1.948 30 40 CDEB OCC[C@@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2 257345302 VUNZXGNWQTWYDB-AQCUCQHMSA-N 252.358 1.852 30 40 CDEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(O)cc1 254761577 DNFHMXRBWQAULZ-UHFFFAOYSA-N 281.271 1.690 30 40 CDEB CNC(=S)N/N=C(/c1ccccc1)c1ccccn1 16955356 PHEXZTHQELHGRA-LGMDPLHJSA-N 270.361 1.928 30 40 CDEB COC1=CC(=O)O[C@](/C=C/c2ccccc2)(OC)C1=O 1614163 DNQQKENQQURSCZ-HVHJFMEUSA-N 274.272 1.699 30 40 CDEB O=C1[C@H]2C/C(=N/O)CC[C@H]2C(=O)N1C1CCCCC1 100699879 BCRFUBDKKLLIST-BGAHDCEISA-N 264.325 1.934 30 40 CDEB C[n+]1c(-c2ccc(/C=N/N=C(N)N)cc2)cn2ccsc21 6090760 KKBINMTXXKWZOU-CAOOACKPSA-N 299.383 1.100 30 40 CDEB CN(CCC#N)C(=O)c1cccc(S(C)(=O)=O)c1 19833636 YNWCNBMMFMIASS-UHFFFAOYSA-N 266.322 1.076 30 40 CDEB C=CCN1C(=O)COC2(CCN(C(=O)C3CC3)CC2)[C@H]1C 2055759301 JNKMVRGHXWKBMD-GFCCVEGCSA-N 292.379 1.191 30 40 CDEB CC(=O)/C(=N\Nc1cccc(C)c1)N1CCOCC1 102457751 ZMYXBSWWXGXQOP-JQIJEIRASA-N 261.325 1.642 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C)CC1 50079740 VLGHOBFYINTKSK-LBPRGKRZSA-N 273.336 1.100 30 40 CDEB N#Cc1cnc(SCC(=O)NC2CCCCC2)nc1N 419951 UPXZTBYKDBEUAY-UHFFFAOYSA-N 291.380 1.471 30 40 CDEB N#Cc1c(S)nc(N2CCNCC2)c2c1CCCC2 17138067 WLKJXJNQSYVUCG-UHFFFAOYSA-N 274.393 1.530 30 40 CDEB CCNC(=O)CN(C)c1ccc(C#N)cc1[N+](=O)[O-] 40554234 TYIFRAPJDYKZDI-UHFFFAOYSA-N 262.269 1.039 30 40 CDEB N#Cc1ccc(NC(=O)c2ccnc(-n3cnnc3)c2)cc1 4975421 NHXLRASJNBHXAC-UHFFFAOYSA-N 290.286 1.786 30 40 CDEB CC/N=C(/NCCc1nc(C)no1)NC1CCCCC1 75127773 ZXGCIYSTOSFQBY-UHFFFAOYSA-N 279.388 1.808 30 40 CDEB CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@H](C#N)CCC#N 32514588 JBHYZZHRGSAUEH-LBPRGKRZSA-N 295.346 1.798 30 40 CDEB Cc1cc(NC(=O)CNc2cccc(C#N)c2)no1 12513070 WBPJRVGGMBUVCY-UHFFFAOYSA-N 256.265 1.905 30 40 CDEB COC(=O)Cc1nnc(/N=C(\O)c2cccs2)s1 17247477 JTWRZHJMXIKLDK-UHFFFAOYSA-N 283.334 1.951 30 40 CDEB O=C1C2CC[N+]([O-])(CC2)[C@]12O[C@H]2c1ccccc1F 4085386 ISGHILQMXBEYGV-PSCDSXHRSA-N 263.268 1.901 30 40 CDEB N#Cc1ncn(Cc2nn(-c3ccccc3)c3c2CCC3)n1 60299249 WNOYXBYTOKYLLH-UHFFFAOYSA-N 290.330 1.872 30 40 CDEB CC(=O)Nc1ccc(/C(C)=N/O[C@@H]2CCN(C)C2=O)cc1 96035041 CDVIJOCJPCQARQ-NGWPFTMJSA-N 289.335 1.616 30 40 CDEB CC(C)OCCS(=O)(=O)N[C@H](C)c1cccc(C#N)c1 96451084 DNRZSAAFQNWSLL-GFCCVEGCSA-N 296.392 1.964 30 40 CDEB C=C(C)CN1CCC(CC(=O)N2CCN(C)CC2)CC1 71892989 PMYPIQLLNGFXRM-UHFFFAOYSA-N 279.428 1.439 30 40 CDEB Cc1ncc(S(=O)(=O)N[C@@]2(C#N)CCC[C@H](C)C2)[nH]1 97164245 VOOOKNNOGLDGSZ-CABZTGNLSA-N 282.369 1.469 30 40 CDEB CC1CC(C#N)(C(=O)NCCN2CCC[C@H](C)C2)C1 79098708 BIFWJVDQGGWLBD-OPFPJEHXSA-N 263.385 1.774 30 40 CDEB CCOc1cc([C@@H]2NC(=N)NC(C)=C2C(C)=O)ccc1O 408729212 BJTYFVCVWSSADL-AWEZNQCLSA-N 289.335 1.823 30 40 CDEB C=CCNC(=O)Nc1nnc(Cc2ccc(OC)cc2)o1 38551229 ATQXTBBQOIADPP-UHFFFAOYSA-N 288.307 1.977 30 40 CDEB COC(=O)C[C@@H](C)N1CCN(c2ccc(C#N)cn2)CC1 80690284 RUFHXBGPQOYMCQ-GFCCVEGCSA-N 288.351 1.027 30 40 CDEB C#CCN(C(=O)c1cccc[n+]1[O-])C1CCCCC1 65912126 FRHOJTQIPJKPCR-UHFFFAOYSA-N 258.321 1.728 30 40 CDEB CC[C@@H](C#N)NC(=O)c1ccn(-c2ccccc2)n1 69707990 ZPAXTPGQYDPQAP-NSHDSACASA-N 254.293 1.904 30 40 CDEB COc1cccc(/C=N/NC(=S)NC(C)C)c1O 3272345 PFNHJMDLGHOWOT-NTUHNPAUSA-N 267.354 1.607 30 40 CDEB CC[N+](CC)=C1SC2=CS(=O)(=O)C[C@@H]2S1 12175764 NKZNPRCZLOGQQW-QMMMGPOBSA-N 264.417 1.513 30 40 CDEB COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)c1 18058454 DKTUTQLTWKSWDU-ZDUSSCGKSA-N 286.287 1.503 30 40 CDEB COc1ccc(/N=C\c2ccc(OCC(N)=O)cc2)cn1 103582093 XFYCXABRPLEHNJ-IUXPMGMMSA-N 285.303 1.705 30 40 CDEB O[C@H](CO/N=C1/CCc2ccccc21)CN1CCOCC1 104273368 FOBBIJINXQJVPL-HYEKCJMVSA-N 290.363 1.047 30 40 CDEB N#Cc1ccccc1N1CCCN(CC(=O)NC2CC2)CC1 46086605 JQPGXCSHPUMSIP-UHFFFAOYSA-N 298.390 1.349 30 40 CDEB C[C@@H]1S/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)NC1=O 9189476 VZZLYQBNZLZKQA-WSPCNJHZSA-N 278.293 1.536 30 40 CDEB CO/N=C/c1ccc(C(=O)NCCNC(=O)C(C)C)cc1 41598621 SJAAYNKBUSBKBZ-VCHYOVAHSA-N 291.351 1.169 30 40 CDEB C[C@H]1CN/C(=C\C(=O)/C=C/c2ccccc2)C(=O)N1 103879305 YRXGDBVKCXKTDH-QCUGOXEISA-N 256.305 1.261 30 40 CDEB C#CCNC(=O)N(C)C1CCN(c2ccccn2)CC1 66149132 GXNIXMUMSLOMJJ-UHFFFAOYSA-N 272.352 1.325 30 40 CDEB COc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N 19793943 QGDSSYQHZYTJDZ-UHFFFAOYSA-N 266.260 1.788 30 40 CDEB C/N=C(/NC)NCCc1ccc(OC(F)F)c(OC)c1 75581894 YRAKLOZKBLLVAH-UHFFFAOYSA-N 287.310 1.634 30 40 CDEB N#C[C@H]1COCCN1C(=O)c1cc(Cl)c2c(c1)OCO2 76042331 XBABZYYIVSBLKC-VIFPVBQESA-N 294.694 1.433 30 40 CDEB C=CCN(CCO)c1ncc(Br)cn1 78428840 CTKCDEXKSFTRCS-UHFFFAOYSA-N 258.119 1.224 30 40 CDEB N#Cc1c(F)cccc1N1CCC[C@@H](CS(N)(=O)=O)C1 79031345 AALFSFKVMQNSID-SNVBAGLBSA-N 297.355 1.202 30 40 CDEB COc1nnc(N=C(O)N[C@@]2(C)CCCOC2)s1 328751762 RDJQCZRWQJCHMZ-JTQLQIEISA-N 272.330 1.251 30 40 CDEB C=CCn1c(SCc2nnsc2Cl)n[nH]c1=O 96469761 RLJYZHCKDSHWSJ-UHFFFAOYSA-N 289.773 1.555 30 40 CDEB CN1C[C@@]2(COCCN(Cc3ccc(C#N)cc3)C2)CC1=O 585103312 BFPDBCBJUUVMQP-KRWDZBQOSA-N 299.374 1.239 30 40 CDEB CC(C)OC(=O)C1(C(=O)OC(C)C)CC(=NO)C1 675008892 AYQLYHVSMPHOAF-UHFFFAOYSA-N 257.286 1.500 30 40 CDEB C=CCNC(=O)NC(=O)CSc1nc2ccccc2[nH]1 12533648 DGNRVAMUZVXJKW-UHFFFAOYSA-N 290.348 1.667 30 40 CDEB C[S@](=O)CCNC(=O)Nc1ccc(C#N)cc1 35311682 ZREYTJLBVZKZOL-QGZVFWFLSA-N 251.311 1.058 30 40 CDEB C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(C)cc2)n1 94160 NVFLMPNHNQSWIA-MRXNPFEDSA-N 297.362 1.567 30 40 CDEB CC(C)CN[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258626 BVXLCADOLSYDGQ-ZDUSSCGKSA-N 289.335 1.586 30 40 CDEB N#Cc1cnn2c(O)cc(CSc3ccccn3)nc12 58985960 RGZNHYZQEZEGQJ-UHFFFAOYSA-N 283.316 1.994 30 40 CDEB CC(C)(O)[C@H](O)CC1=C(O)C(=O)c2ccccc2C1=O 1662296 KVMYISPDUNZUCT-LLVKDONJSA-N 276.288 1.400 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCC(CO)CC1 46091078 MSJHROYIFUXHOB-WFASDCNBSA-N 281.400 1.134 30 40 CDEB CC(=O)c1ccc(C(=O)[C@@H](C#N)C(=O)c2nccn2C)cc1 102100452 XTVXBEUZVDGVKT-CYBMUJFWSA-N 295.298 1.828 30 40 CDEB CC(C)CN1C(=O)/C(=N\C(=S)NN)c2ccccc21 102954698 AOQHFGRHJJKNPM-PTNGSMBKSA-N 276.365 1.227 30 40 CDEB C=C(Br)CN1CCC[C@@H](N2CCNC2=O)C1 71908401 BUHLUAJSQWBQBK-SNVBAGLBSA-N 288.189 1.385 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1CCCN1C 58166210 ABZAWUJQHDEPIS-TZMCWYRMSA-N 287.363 1.536 30 40 CDEB C=CCC(C(=O)OC)(C(=O)OC)c1ccccc1[N+](=O)[O-] 4072877 LVOZURVAWKHIEG-UHFFFAOYSA-N 293.275 1.755 30 40 CDEB CC(=O)N1CCC(C(=O)OCC#N)(c2ccccc2)CC1 6543764 PNSJDJWRIYTBFJ-UHFFFAOYSA-N 286.331 1.633 30 40 CDEB N#CCN1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1 69438528 BLNAGAIQCDRGHM-UHFFFAOYSA-N 264.260 1.379 30 40 CDEB CC[C@@H](C#N)S(=O)(=O)NCc1nccn1CC(C)C 96000332 CQOLCPFILPXJDJ-NSHDSACASA-N 284.385 1.261 30 40 CDEB CCCCN/C(N)=N/CCc1cccc(C(N)=O)c1 72272570 GWAZPTILKGBKHF-UHFFFAOYSA-N 262.357 1.032 30 40 CDEB COC(=O)CC(C)(C)CC(=O)NC1(C#N)CCC1 95988345 YRFKGBQFWHRMQG-UHFFFAOYSA-N 252.314 1.528 30 40 CDEB COc1cnc(N/C(O)=N/[C@H](C)c2nc(C)no2)s1 330724743 JGOFXLAHBQEKTO-RXMQYKEDSA-N 283.313 1.930 30 40 CDEB CC(C)[C@H]1CN(C(=O)c2cnccc2C#N)CCCO1 332195851 ATEVBFBYVFPKLK-CQSZACIVSA-N 273.336 1.840 30 40 CDEB CO[C@]1(CNC(=O)c2cccc(C#N)c2)CCSC1 96097527 OULONTCEUHQXKU-AWEZNQCLSA-N 276.361 1.810 30 40 CDEB Cc1nc(Cl)ncc1B1OC(C)(C)C(C)(C)O1 306279660 SMIXJRJLSNFLNS-UHFFFAOYSA-N 254.526 1.738 30 40 CDEB CCOC(=O)C1CCN(/C=C\C(=O)C(F)(F)F)CC1 33376419 FCYPINHJDOBNFS-YVMONPNESA-N 279.258 1.907 30 40 CDEB C=CCNC(=O)N1CCN(c2ccc(F)cc2)CC1 9335598 HTSQIDAQRKCIBX-UHFFFAOYSA-N 263.316 1.843 30 40 CDEB Cc1nc(COc2ccc(C(=O)OCC#N)cc2)no1 11261098 QHXBNYTZHJHEPW-UHFFFAOYSA-N 273.248 1.637 30 40 CDEB Cc1nnc(N/N=C/c2cc(Cl)ccc2F)n1N 3909418 WZUBHHZUACIBDD-LHHJGKSTSA-N 268.683 1.539 30 40 CDEB C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@]1(CCC(=O)O1)[C@]2(C)O 4962890 IRPFOXRBPHCCTG-YIMSWKSESA-N 280.320 1.341 30 40 CDEB CCCCCC/C=N\N1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 104384226 OIZHTLIILAFLPD-IUCOMHOWSA-N 276.336 1.881 30 40 CDEB CS(=O)(=O)OC12C[C@@H]3C[C@H](CC(C#N)(C3)O1)C2 103128728 PUPCNGWWJUQERK-NKVNRFPTSA-N 257.311 1.162 30 40 CDEB C=C(C)CN(C)C(=O)c1ccc([N+](=O)[O-])cc1O 119057720 HMESLBSATPCBCM-UHFFFAOYSA-N 250.254 1.949 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCSCC1 48791108 TUGUHBVKSYWCLF-NSHDSACASA-N 276.361 1.901 30 40 CDEB CCN(CC)N[C@H]1C[C@H](C)C(C#N)(C#N)CC1(C#N)C#N 19169523 HATSWGJKXRWIPO-STQMWFEESA-N 284.367 1.698 30 40 CDEB CC[C@](C)(O)CN/C(=N/[C@H](C)[C@@H]1CCCO1)NC1CC1 75583430 RNAQSFCIHVBHEN-ZLDLUXBVSA-N 283.416 1.413 30 40 CDEB Cc1ccc(C#N)cc1NC(=O)N1CC(N(C)C)C1 95467137 XXLRVCJZWYUJKW-UHFFFAOYSA-N 258.325 1.644 30 40 CDEB COC(=O)[C@@H]1C[C@@H](OC)CN1Cc1ccccc1C#N 95959994 YDUDYRUUJMCPID-KGLIPLIRSA-N 274.320 1.321 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc[nH]1 226661523 IDVPYOMTLIJLIY-UWQSXKCDSA-N 281.315 1.402 30 40 CDEB C=CCNC[C@H](O)COCCOc1ccc(F)cc1 41690355 DXYIJHNAYITEFQ-ZDUSSCGKSA-N 269.316 1.358 30 40 CDEB C=CCOC[C@@H](O)CN1C(C)(C)CC(O)CC1(C)C 96305986 KFBFVKGMSMULFU-ZDUSSCGKSA-N 271.401 1.564 30 40 CDEB CC(C)[C@@H](C#N)N1CCN([C@H]2Cc3ccccc3[C@@H]2O)CC1 97230886 KKIKNKLWQKJVKW-KSZLIROESA-N 299.418 1.810 30 40 CDEB CC[C@H](/C(=N/O)c1cccc(N)c1)S(=O)(=O)CC 96524606 HRSPSRWKDWDZPX-UWYSJPFYSA-N 270.354 1.660 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)Cc1cn2ccsc2n1 57555508 KUSHUMDXCXTNGF-SNVBAGLBSA-N 276.365 1.946 30 40 CDEB C[C@@H](CS)C(=O)N1c2ccccc2C[C@H]1C(=O)O 8652571 XYVFGQVIZOKXTN-KWQFWETISA-N 265.334 1.595 30 40 CDEB COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@H]2O[C@]12C 5810445 OTFLUBRPYSLVCB-KCQAQPDRSA-N 288.255 1.557 30 40 CDEB CNC(=S)N/N=C(\C)c1cc(OC)c(OC)cc1O 5842534 ZUUVJALLOGMBMS-VGOFMYFVSA-N 283.353 1.227 30 40 CDEB O=C1C=C(O)[C@@H](n2cncn2)[C@H](c2ccc3c(c2)OCO3)C1 13598813 OGUSQQYDDMMTAU-NHYWBVRUSA-N 299.286 1.746 30 40 CDEB NC(N)=N/N=C/c1ccc(-c2cn3ccccc3n2)cc1 5807430 AJSVGKITUJGKRF-GIJQJNRQSA-N 278.319 1.609 30 40 CDEB CCC[C@H]1O[C@@]2(C)OC3=NC(=N)[C@](C#N)([C@@H]2C)[C@@]31C#N 4425172 FCLWDICVGNBMKO-YDPIIYCHSA-N 272.308 1.977 30 40 CDEB Cc1ccc2ccccc2c1CO/N=C(\N)c1nonc1N 4713417 PJOVDZHDBBINIR-UHFFFAOYSA-N 297.318 1.951 30 40 CDEB CC1(C)OB(c2cc(F)c(CO)c(F)c2)OC1(C)C 206418475 RYYPCUFNPMAMKE-UHFFFAOYSA-N 270.084 1.756 30 40 CDEB in-vitro Cc1cc(O)c(C(=O)/C=C/c2cn(C)nc2C)c(=O)o1 20606666 DLWDUJRIDARZDC-SNAWJCMRSA-N 274.276 1.592 30 40 CDEB C=C(Br)CSc1nc(N)cc(N)n1 40714978 LETHLWGGBZCDJA-UHFFFAOYSA-N 261.148 1.642 30 40 CDEB C#CCNC(=O)c1nn(CCC)c(=O)c2ccccc12 10023541 BSOAIJSENGRWRR-UHFFFAOYSA-N 269.304 1.170 30 40 CDEB C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)CC)cc1 12736075 UZKDAKVXGDQDMM-LLVKDONJSA-N 294.376 1.126 30 40 CDEB C[C@@H]1CN(c2ccc(C#N)cn2)CCN1Cc1nccn1C 69452082 GNPMXWQWZBJMIA-CYBMUJFWSA-N 296.378 1.397 30 40 CDEB Cc1ccc(N(CCC#N)C(=O)Cn2cnc(C#N)n2)cc1 14143404 YZQIYRCACZBYGS-UHFFFAOYSA-N 294.318 1.405 30 40 CDEB CCOC(=O)/C(=N/Nc1ccccc1C#N)C(C)=O 4548403 IOVBZZMUXDFRMU-FOWTUZBSSA-N 259.265 1.478 30 40 CDEB CC(C)Oc1ccc([N+](=O)[O-])cc1Cn1cnc(C#N)n1 69563928 ITFSKFQYTASOJY-UHFFFAOYSA-N 287.279 1.893 30 40 CDEB COC[C@@](C)(C#N)NC(=O)[C@H](OC)c1ccccc1 97059838 GHAPEBRSCSTVQA-TZMCWYRMSA-N 262.309 1.419 30 40 CDEB N#CCc1ccc(OCC(=O)N2CCN(C3CC3)CC2)cc1 71836622 GLHXSLLINSQCMI-UHFFFAOYSA-N 299.374 1.438 30 40 CDEB COc1ccc(CN[C@H]2CCCC[C@@H]2C(N)=O)cc1C#N 97113841 UXULABPTBVCQQJ-KBPBESRZSA-N 287.363 1.701 30 40 CDEB O=S(=O)(Cc1ccccc1)N/N=C1\CCn2cccc21 98055322 JXAZTAHHQXBVGR-FYWRMAATSA-N 289.360 1.716 30 40 CDEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1C 409349755 UPXDBFTUKARCLX-UHFFFAOYSA-N 296.330 1.940 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)C1(C#N)C#N 218019521 JQGUAXFDHNVIBF-NEPJUHHUSA-N 260.318 1.621 30 40 CDEB CCN1C[C@@H](C(=O)Nc2ccc(OCC#N)cc2)CC1=O 32816194 KMTFZCILHORMDS-NSHDSACASA-N 287.319 1.396 30 40 CDEB C=CCNC(=O)CN[C@]1(CO)C[C@H](C)CC(C)(C)C1 80900761 SECGSXDOASSEHK-IUODEOHRSA-N 268.401 1.456 30 40 CDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccccc1F 96524531 QTFCSCJQFWNKRG-WBGQNJONSA-N 259.302 1.827 30 40 CDEB CSC[C@H](CCO)Nc1ccc(C#N)cc1[N+](=O)[O-] 96419499 LDDLCJFBKIRSNR-JTQLQIEISA-N 281.337 1.992 30 40 CDEB CC/N=C(/NCC)NCc1cccc([N+](=O)[O-])c1 195529792 PSGZBHOGUIOYCE-UHFFFAOYSA-N 250.302 1.670 30 40 CDEB CSC[C@](C)(O)CNc1ccc([N+](=O)[O-])cc1C#N 96413767 WZPSCSZTEPTNOD-GFCCVEGCSA-N 281.337 1.992 30 40 CDEB Cc1ccc(S(=O)(=O)/N=C(\O)N2CCCC2)cc1 2196 RFVJKWJDUQOEML-UHFFFAOYSA-N 268.338 1.694 30 40 CDEB in-man CNC1=CC(=O)c2c(c3cc(O)ccc3n2C)C1=O 5372627 NFSLXQJKJZHPQQ-UHFFFAOYSA-N 256.261 1.366 30 40 CDEB O=[S@@]1OC[C@H](COc2ccc(Br)cc2)O1 6221807 ISUBASKMPFSHFW-VFZGTOFNSA-N 293.138 1.822 30 40 CDEB C=C[C@H](O)C#CC#C[C@H](O)[C@H](O)/C=C/CCCCCC 257455107 JKOCBLSUHOIHCL-NERLANLHSA-N 276.376 1.789 30 40 CDEB biogenic,in-vitro C#CCNC(=O)c1cc(Br)ccc1O 36664403 SLBMUEUPFKKTTR-UHFFFAOYSA-N 254.083 1.518 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(-n2cccc2)c(F)c1 100830504 TVHJXTYUPGPPNC-NSHDSACASA-N 285.278 1.685 30 40 CDEB C(=N/N1CCN(c2ccccn2)CC1)\c1ccncc1 100573096 DQXKFWIPNYNTJG-QGOAFFKASA-N 267.336 1.633 30 40 CDEB C#CCNC(=O)c1c(C)oc(-n2cccc2)c1C#N 32739265 FOQFHILJJARJOP-UHFFFAOYSA-N 253.261 1.613 30 40 CDEB CCCC(=O)N1CCC[C@@H]1C(=O)[C@H](C#N)C(=O)NC(C)C 102944290 AIPKEVHXEOELQA-NWDGAFQWSA-N 293.367 1.011 30 40 CDEB C#Cc1cccc(NC(=O)c2ccnc(-n3cncn3)c2)c1 54673534 ISQLMXCVUZSGBV-UHFFFAOYSA-N 289.298 1.896 30 40 CDEB CCN1C(=O)CS/C1=N\c1cccc(C(=O)O)c1 12733554 LXICUSMHTMYZAS-SEYXRHQNSA-N 264.306 1.968 30 40 CDEB CCN(CCC#N)Cn1nc(C)c([N+](=O)[O-])c1C 49389457 JKXHKMGDDDDCRD-UHFFFAOYSA-N 251.290 1.601 30 40 CDEB CNC(=S)N/N=C(\C)c1ccc([N+](=O)[O-])cc1 5163597 BDCREANJEYMDCR-KPKJPENVSA-N 252.299 1.413 30 40 CDEB C=CCNC(=O)[C@@H](C)N(C)CCN(C)c1ccccc1 69653817 IMKNEWRATUSXNZ-CQSZACIVSA-N 275.396 1.745 30 40 CDEB O=C(O)CCCN/C=C1\C(=O)Oc2ccccc2C1=O 19878125 IFUWFPFQZOXRSB-NTMALXAHSA-N 275.260 1.127 30 40 CDEB CCO[C@@H]1C[C@H](O)C12CCN(c1ncccc1C#N)CC2 95400815 JHGROMYYMGEVNY-UONOGXRCSA-N 287.363 1.710 30 40 CDEB N/C(=N\Cc1ccco1)Nc1ccc([N+](=O)[O-])cn1 225234648 PMKGCPGVPYZHCL-UHFFFAOYSA-N 261.241 1.510 30 40 CDEB C=CCNC(=O)[C@]1(C)Sc2ccccc2N(C)C1=O 40774492 NBTLVMWQCPYGJJ-AWEZNQCLSA-N 276.361 1.816 30 40 CDEB CN1C[C@H](/N=C(/O)c2cncnc2)[C@H](c2ccccc2)C1 329554339 GRBFRFCPROXMFO-GJZGRUSLSA-N 282.347 1.879 30 40 CDEB C=CCN1CC[C@]2(CN(c3ncc(F)cn3)C[C@H]2C)C1=O 96201678 QVKXWPQBXKXOEV-IAQYHMDHSA-N 290.342 1.477 30 40 CDEB CC(C)OCc1cccc(C/N=C(/N)N2CCOCC2)c1 97212312 YLSKREPVWDQFIF-UHFFFAOYSA-N 291.395 1.759 30 40 CDEB C[S@+](COc1ccc([N+](=O)[O-])cc1)C(=S)NC#N 604938065 ZGPMQGWJVCTAQN-GOSISDBHSA-O 284.342 1.535 30 40 CDEB N#Cc1ccc(I)c(F)c1N 97441995 PENQXWJWJUWAPM-UHFFFAOYSA-N 262.025 1.884 30 40 CDEB CCOC(=O)c1sc2nc(CS)[nH]c(=O)c2c1C 14360716 UTLJFSRBZFEFQB-UHFFFAOYSA-N 284.362 1.900 30 40 CDEB N#CCN(CC#N)C(=O)Cc1ccccc1[N+](=O)[O-] 264256 LBPYOMVKSHYYMZ-UHFFFAOYSA-N 258.237 1.013 30 40 CDEB C=C(Cl)CSc1nnnn1C1CCOCC1 69568636 MBPOCTUXVOBQCG-UHFFFAOYSA-N 260.750 1.869 30 40 CDEB O=C(N/C=N\c1cccnc1)[C@H]1COc2ccccc2O1 6816636 MGSSUFYEWTYDCT-CQSZACIVSA-N 283.287 1.698 30 40 CDEB N#CCNS(=O)(=O)c1cccc(Br)c1 37489303 LORMPHYKKJJVDI-UHFFFAOYSA-N 275.127 1.251 30 40 CDEB N#Cc1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)cc1 24529009 XBVBIBGUGCRCOE-UHFFFAOYSA-N 297.280 1.878 30 40 CDEB CC(=O)/C(=N\Nc1ccc(Cl)cc1)N1CCOCC1 101400491 SOYIFBBIANLLGU-DTQAZKPQSA-N 281.743 1.987 30 40 CDEB N#Cc1cnn(-c2nnc3c(n2)[nH]c2ccccc23)c1N 49547070 NIBMJUNTAXKYQP-UHFFFAOYSA-N 276.263 1.146 30 40 CDEB Cc1cccc(C)c1OCC(=O)N(CC#N)CC#N 65622290 GICSVMZVUQDCLB-UHFFFAOYSA-N 257.293 1.558 30 40 CDEB CCN1C(=O)CS/C1=N/S(=O)(=O)c1ccccc1 5446005 PULDEHLJSHENHN-VAWYXSNFSA-N 284.362 1.327 30 40 CDEB O=C1C=CC(=[N+]([O-])O)C=C1C[n+]1ccc2ccccc2c1 409415746 QEPLNTYTVGJJAL-UHFFFAOYSA-N 281.291 1.533 30 40 CDEB N#Cc1cccc(CNCCCNc2ncccn2)c1 83474506 WTAPWXOYZMWASW-UHFFFAOYSA-N 267.336 1.940 30 40 CDEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(C)C[C@H]1C 89938878 IMCIVMADZDJVGQ-KGLIPLIRSA-N 292.427 1.353 30 40 CDEB C#CCN(CC#CC)S(=O)(=O)Cc1ccc(Cl)nc1 96428580 VZSBNPUFZHCJHK-UHFFFAOYSA-N 296.779 1.523 30 40 CDEB CC(=O)N1CCCN(C(=O)c2cccc(C#N)c2)CC1 49933964 QDHQUZPWCPZVGK-UHFFFAOYSA-N 271.320 1.253 30 40 CDEB Cc1ccccc1CN(C)CCC(=O)N(CC#N)CC#N 58283005 GLVWWLDGFDXCJY-UHFFFAOYSA-N 284.363 1.693 30 40 CDEB N#Cc1ccc(CNC[C@H]2CN(C3CC3)CCO2)cc1 69810560 WZYYQYVUDUCBFH-INIZCTEOSA-N 271.364 1.511 30 40 CDEB C=CCCOC(=O)CNC(=O)c1ccc(C)s1 84205169 BAMDXMKMWJXTKV-UHFFFAOYSA-N 253.323 1.906 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H]1C[C@@H]1C 13095170 QHQPCIZCMMZYFN-OUJBWJOFSA-N 252.314 1.240 30 40 CDEB C/C(CC(=O)N[C@@H](C)c1ccccc1)=N\NC(N)=S 13556257 ZSAVEYWBTHYVLH-JSJZUPIVSA-N 278.381 1.463 30 40 CDEB CC[S+](CC)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O 4580356 XENOJZQAVJCWQI-UHFFFAOYSA-O 299.416 1.764 30 40 CDEB N#Cc1cc2c(=O)[nH]c(N)nc2n2c1nc1ccccc12 6252742 KXXKFPVBHNDLEW-UHFFFAOYSA-N 276.259 1.178 30 40 CDEB COC(=O)N1C=C[C@H]2C(C)=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 101042495 NNRLQSHJFYVKPQ-RYUDHWBXSA-N 293.286 1.594 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@H](C)C1 105120385 LGISCGUDVXTTMF-GXTWGEPZSA-N 251.374 1.773 30 40 CDEB CCN(CC)S(=O)(=O)c1ccccc1/C=N\O 100191424 PCLYEPMGOCHOCT-XFXZXTDPSA-N 256.327 1.525 30 40 CDEB C=CCN(CC=C)C(=O)COc1ccc2c(c1)OCO2 27935470 OSNPNHCTPZPVDJ-UHFFFAOYSA-N 275.304 1.995 30 40 CDEB Nc1nonc1/C(=N/O)Nc1ccc(Br)cc1 18157502 SPPFXXXDLJDNHI-UHFFFAOYSA-N 298.100 1.662 30 40 CDEB C=CCNC(=O)CN1c2ccccc2[C@H](C(N)=O)C[C@@H]1C 71811770 FGORUHWTHXZMEV-WCQYABFASA-N 287.363 1.156 30 40 CDEB C[C@H]1CN(C)CCN1C(=O)/C=C/c1ccccc1C#N 89937756 SPLQHLQAJRXTOT-GWJCSSMESA-N 269.348 1.734 30 40 CDEB CNC(=NCc1ccc(OCCOC)cc1)NC 97000433 CKAHASDZHVNPJO-UHFFFAOYSA-N 251.330 1.007 30 40 CDEB N#C[C@H]1CSCCN1C[C@H](O)COc1ccccc1 95462688 XOEHRZZSZCGFHA-STQMWFEESA-N 278.377 1.367 30 40 CDEB CC(C)(C)OC(=O)N1CCN2/C(=N/C3CC3)NC[C@H]2C1 89119927 YCQZYBCOGTVZFN-NSHDSACASA-N 280.372 1.029 30 40 CDEB CC(C)c1nccn1CCC(=O)N[C@@]1(C#N)CCSC1 78964570 OAKAEUROVXVYTC-CQSZACIVSA-N 292.408 1.912 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(C#N)C=O 218079361 IAEBYKKIMNFTHD-MCIONIFRSA-N 293.344 1.305 30 40 CDEB C#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 34916028 IUCPRXPZEPAQBV-GFCCVEGCSA-N 256.305 1.097 30 40 CDEB CNC(=O)[C@@H](C#N)Cc1c[nH]c2cccc(C(=O)OC)c12 49550196 YEMBVMNDCOHRIE-SECBINFHSA-N 285.303 1.383 30 40 CDEB CC(=O)N1CCC2(CC1)CC(=O)c1cc(C#N)ccc1O2 225823586 KSAKOLOOLPRCDO-UHFFFAOYSA-N 284.315 1.905 30 40 CDEB Cc1nnc(NC[C@H](O)COc2ccccc2)c(C#N)c1C 42105517 VITRGCBHQVADMU-ZDUSSCGKSA-N 298.346 1.817 30 40 CDEB C#Cc1cccc(NC(=O)CNC(=O)/C=C/C=C/C)c1 49317472 URAIZJRNIXHQLP-YBRHCDHNSA-N 268.316 1.855 30 40 CDEB N#CCCN(CCC#N)C(=O)COc1cc(F)ccc1F 69809469 RRVGJRKHHHYXLM-UHFFFAOYSA-N 293.273 2.000 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21 5202229 NKXCPQWCIOWQOE-VZGVWICMSA-N 264.321 1.182 30 40 CDEB CCOC(=O)[C@H](NC(C)=O)/C(C)=N\Nc1ccccc1 17146746 GQWCKZYVICZJOZ-YDRQLGOLSA-N 277.324 1.542 30 40 CDEB N#Cc1cccnc1N1C[C@H]2CCCC[C@@]2(CO)C1 1888843741 ZWQGWWGVZNAKBP-HIFRSBDPSA-N 257.337 1.942 30 40 CDEB COC(=O)N1CCc2c(sc(NC(C)=O)c2C#N)C1 5255489 CNCJOYUDQNEGCY-UHFFFAOYSA-N 279.321 1.703 30 40 CDEB COc1ccc(-c2c[nH]c3c(C#N)cnn3c2=N)cc1 104293083 CBKGFQLQXNEUFG-UHFFFAOYSA-N 265.276 1.689 30 40 CDEB Cc1ccc(O)c(C(=O)c2cnc(/N=C(\N)N(C)C)nc2)c1 7991027 JMRAPTPJCJTJOG-UHFFFAOYSA-N 299.334 1.229 30 40 CDEB C#CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2C 26262057 ZKRNDCRSJKYYDR-UHFFFAOYSA-N 268.320 1.517 30 40 CDEB CS(=O)(=O)NCCCNc1c(F)cc(C#N)cc1F 58356476 YBHWRHRVRUZZQY-UHFFFAOYSA-N 289.307 1.188 30 40 CDEB CCOC(=O)c1cc(C#N)c(SCC(=O)O)nc1O 13683367 KZOBIVWPAVICID-UHFFFAOYSA-N 282.277 1.012 30 40 CDEB C/C(=N\NC(N)=S)c1ccc2c(c1)OCCO2 13635272 OOUIOFHDBBEZBW-NTUHNPAUSA-N 251.311 1.015 30 40 CDEB C=CCNC(=O)CN1CCC[C@@H](CN2CCCCCC2)C1 69596930 DVBARXGXGABDIX-INIZCTEOSA-N 293.455 1.877 30 40 CDEB N#Cc1cccc(NC(=O)NCCCN2CCOCC2)c1 65550518 SZPFSXXRQKISIS-UHFFFAOYSA-N 288.351 1.402 30 40 CDEB C[C@H](C#N)OC(=O)/C=C/c1ccc2c(c1)OCCO2 5307798 CMPXWYGPNSFTPD-RXNUUUNCSA-N 259.261 1.926 30 40 CDEB Cc1cc(C)cc(/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c1 4690158 MDTOYMOPZGTEMM-SNVBAGLBSA-N 278.333 1.997 30 40 CDEB COCCOCCN/C(=N\C1CC1)NCc1ccccc1 72271867 MFXFPKFJUHGXNC-UHFFFAOYSA-N 291.395 1.547 30 40 CDEB CC/N=C(/NCCCOC[C@H]1CCCO1)N1CCCC1 72271886 QIKTXHZXVBISTI-CQSZACIVSA-N 283.416 1.633 30 40 CDEB C=CCNC(=S)NC[C@@H](O)COCc1ccccc1 36640188 GZZBXJVAOMBDPU-CYBMUJFWSA-N 280.393 1.214 30 40 CDEB O=C1C=C(Br)C(=O)C(Br)=C1 1566672 FGHCYIPZQUMLRQ-UHFFFAOYSA-N 265.888 1.696 30 40 CDEB biogenic Nc1nnc(S[C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)s1 230297295 KYFDZLFAMJLBDD-CNKOKZQOSA-N 256.356 1.841 30 40 CDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1cccc(N)c1 96524525 UALDRVLXOKXRFV-WBGQNJONSA-N 256.327 1.270 30 40 CDEB Cc1ccc(-n2nc(C#N)c(N3CCOCC3)n2)c(C)c1 256048728 VTQWXANZDWCYRX-UHFFFAOYSA-N 283.335 1.592 30 40 CDEB C[C@H]1O[C@@]23CCCC[C@@H]2C(C#N)(C#N)[C@]1(C#N)C(=N)O3 5822578 ZZCWZTUTWMUMIA-XYHOJCAOSA-N 270.292 1.843 30 40 CDEB COc1cc(/C(C)=N/NC(N)=S)cc(OC)c1OC 13111640 MAUDBTSCSBAQQG-VGOFMYFVSA-N 283.353 1.270 30 40 CDEB O=C1Nc2ccccc2[C@@]1(O)[C@H]1CCCC/C1=N\O 13409576 OJIYDUKNRZAATI-DEQWBTDASA-N 260.293 1.847 30 40 CDEB COc1cc(C(=O)/C(C)=N\O)cc([N+](=O)[O-])c1OC 16969865 GPXQMGFDQYHTSP-SDQBBNPISA-N 268.225 1.645 30 40 CDEB C=CCn1cc(CN2CCN(CCOC)CC2)c(C)n1 19552311 NNCBKJHGQWQKFH-UHFFFAOYSA-N 278.400 1.142 30 40 CDEB N#Cc1ccncc1N1CC(N2C[C@H]3CCC[C@H]3C2)C1 1889057370 WMWUKPXSNGMEOF-OKILXGFUSA-N 268.364 1.874 30 40 CDEB N#CCOC(=O)CCn1nc(-c2cccs2)oc1=O 16365988 GWODVBUVSBOZGF-UHFFFAOYSA-N 279.277 1.022 30 40 CDEB C[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 74189 IUJJKQHHRIGGGK-GANFFNEQSA-N 294.310 1.781 30 40 CDEB N#Cc1nc(CNc2ccc(C(=O)O)cc2)cnc1N 402632 KTQXGFMQHZQJBP-UHFFFAOYSA-N 269.264 1.241 30 40 CDEB COc1ccc(/C(C)=N/NC(N)=S)cc1OC 4794960 IQLBAZRLMZKISH-NTUHNPAUSA-N 253.327 1.261 30 40 CDEB CCN(CC)C1=NC(=O)[C@H](C#N)C2(CCCCC2)N1 10382043 QVEJWCLGDLWDRT-NSHDSACASA-N 262.357 1.657 30 40 CDEB CCn1cnnc1CCNc1nc(C)cc(C)c1C#N 32586968 CIUVIKSWOHEXFK-UHFFFAOYSA-N 270.340 1.836 30 40 CDEB Cc1ccc([C@@H](C)NC(=O)Cn2cnnc2C#N)cc1C 53225042 WLBLNZVMNRMSIV-GFCCVEGCSA-N 283.335 1.644 30 40 CDEB COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@H]2O[C@@]12C 102948133 OTFLUBRPYSLVCB-YDHLFZDLSA-N 288.255 1.557 30 40 CDEB C=CCOC(=O)c1cccnc1S(=O)(=O)C(F)(F)F 65352212 IQDMYXALUGELLU-UHFFFAOYSA-N 295.238 1.718 30 40 CDEB N#CCOC(=O)CCCNC(=O)c1ccc(Cl)cc1 12803941 SMLYHDYZJSKDML-UHFFFAOYSA-N 280.711 1.917 30 40 CDEB CCCN1CCN([C@H](C)C(=O)N[C@](C)(C#N)C(C)C)CC1 69420374 APCACNPOGMINHY-GDBMZVCRSA-N 294.443 1.457 30 40 CDEB C[C@H]1CN(CC(=O)Nc2cccc(C#N)c2)C[C@H](C)O1 19846739 PHTSGKODSARIJU-RYUDHWBXSA-N 273.336 1.606 30 40 CDEB C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1ccccc1C#N 71823447 ONDUWICZUDQBPB-XWPAEANOSA-N 297.358 1.684 30 40 CDEB C/N=C(/NCCCOCc1ccco1)N[C@@H]1C[C@H]1C 95959959 HLSWYRIKUWHKQQ-DGCLKSJQSA-N 265.357 1.760 30 40 CDEB CC(C)(C#N)NC(=O)c1cc(OCC(F)F)ccn1 95993996 MUJIYHKBOFODBS-UHFFFAOYSA-N 269.251 1.757 30 40 CDEB Cc1cc(C)cc(OC[C@@H](O)Cn2cnc(C#N)n2)c1 95974819 HOMYSJHXMPGJEV-LBPRGKRZSA-N 272.308 1.207 30 40 CDEB CN(C)CCN(C[C@H]1CCCO1)C(=O)c1ccc(C#N)[nH]1 89314276 KICBOZNTKUGHTI-CYBMUJFWSA-N 290.367 1.069 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(F)cc1 408719065 IHHUVIFUHONWBK-WUVNQNKHSA-N 284.290 1.967 30 40 CDEB N#Cc1nc2c(C#N)c(N)n(Cc3ccco3)c2nc1C#N 55813 KKYZSSVGXLUEIO-UHFFFAOYSA-N 289.258 1.270 30 40 CDEB C#CCNC(=O)N1CCN(c2ccccc2C)CC1 32843814 VCZBPRSGOGVMNF-UHFFFAOYSA-N 257.337 1.460 30 40 CDEB C=CCN1C(=O)C(=O)N(Cc2ccc3c(c2)CCC3)C1=O 79358835 NVOJLUOPHHXBSD-UHFFFAOYSA-N 284.315 1.652 30 40 CDEB Cc1nn(CCC#N)cc1I 72339232 TZFDTWLACHQDFV-UHFFFAOYSA-N 261.066 1.710 30 40 CDEB N#Cc1ccc(CCC(=O)N2CC[C@@H](n3nccn3)C2)cc1 245170773 XFQUYZDSHOPRJO-OAHLLOKOSA-N 295.346 1.556 30 40 CDEB C=C(C)CNC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 275048387 VAVNDVNGJLTYMT-UHFFFAOYSA-N 298.390 1.962 30 40 CDEB C=C(Cl)CN(C)[C@H]1CCC[C@H]1S(C)(=O)=O 245289805 FFSMKHLQHIVSPN-VHSXEESVSA-N 251.779 1.636 30 40 CDEB COCOCC[C@H]1C=CC[C@H]2C(=O)C=C(OC)[C@H](O)[C@]12C 5495797 XIZBYVIGQWQCLR-GUYJKWIASA-N 296.363 1.670 30 40 CDEB CN(/N=C\c1ccccc1C(=O)O)C1=NCCCCN1 17253827 HQLDPIYBJWWGBT-YVLHZVERSA-N 274.324 1.390 30 40 CDEB COc1ccc(S(=O)(=O)N2CCC(C#N)CC2)cc1 32126631 MASSRZWIFVTNRH-UHFFFAOYSA-N 280.349 1.619 30 40 CDEB C=CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 35349147 IEUIPUGUVQBFKQ-UHFFFAOYSA-N 291.376 1.051 30 40 CDEB COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O 1616703 DIQVRTKHSPGCNE-UHFFFAOYSA-N 255.233 1.121 30 40 CDEB N#Cc1cc(C(=O)c2ccccc2O)cn(C2CC2)c1=O 4218956 RSIJAXCRUFLOAT-UHFFFAOYSA-N 280.283 1.991 30 40 CDEB COCCCNC(=O)[C@H](C#N)C(=O)c1cc(C)cc(C)c1 103502805 LLPPJFDUZKJMAG-CQSZACIVSA-N 288.347 1.779 30 40 CDEB N#C[C@H]1C(=N)Nc2nc(N)[nH]c(=O)c2[C@@H]1c1ccccc1 54473896 QYXBFOLJLVREOJ-RKDXNWHRSA-N 280.291 1.027 30 40 CDEB Cc1ccc(CNS(=O)(=O)N(C)CCC#N)cc1 28083113 PCZSKCCIDZWJRD-UHFFFAOYSA-N 267.354 1.175 30 40 CDEB NC(=O)c1ccc[n+](CC(=O)Nc2ccc3c(c2)CCC3)c1 13137631 YUEKRWPBBSEOIW-UHFFFAOYSA-O 296.350 1.200 30 40 CDEB C#CCN1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1 69537787 LLOYGURXWYLVIL-CYBMUJFWSA-N 296.367 1.202 30 40 CDEB Cc1nnc(S)n1/N=C/c1ccc(C(=O)O)cc1 5410250 NLEAWIJJXXLFPJ-WUXMJOGZSA-N 262.294 1.456 30 40 CDEB C=CCN1C(=O)NC(=O)/C(=C/Nc2ccc(F)cc2)C1=O 5668214 CCPCNPIJDRUGNG-FLIBITNWSA-N 289.266 1.386 30 40 CDEB Cn1c(CO)cnc1SCCOc1cccc(C#N)c1 76092706 WEMORSVDMQCXQA-UHFFFAOYSA-N 289.360 1.955 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)C[C@H]3C=CCC3)CC2)nc1 71820630 ACLUDUOHOIHIOA-AWEZNQCLSA-N 296.374 1.958 30 40 CDEB CC(C)COC[C@@H](O)CNC(=O)C1(C#N)CCCC1 95418190 RVLWHFSZIDPRCZ-LBPRGKRZSA-N 268.357 1.220 30 40 CDEB C#Cc1cc(F)c(NC(=O)[C@H]2CCS(=O)(=O)C2)c(F)c1 89261881 MBZHEVIJUUIOQU-VIFPVBQESA-N 299.298 1.319 30 40 CDEB C=CCC(C(=O)c1ccc(OC)cc1)=C1NCCN1 38437464 OGZHTSOGJACAJJ-UHFFFAOYSA-N 258.321 1.858 30 40 CDEB Cc1ccc(S(=O)(=O)OC[C@@H]2CCN(C)C2)cc1 79436963 VJTVJXQQQBHVNN-GFCCVEGCSA-N 269.366 1.652 30 40 CDEB C=C(Br)CN1CCS(=O)(=O)C[C@H]1C 98012742 BXRDBNPOVQPRSN-MRVPVSSYSA-N 268.176 1.014 30 40 CDEB N#Cc1nn(-c2ccccc2F)nc1N1CCCC1 256047099 KIKGHJTTWVRWBB-UHFFFAOYSA-N 257.272 1.878 30 40 CDEB C[C@@]12CCC(=O)N1[C@@H](/C(O)=N/n1cccc1)CS2 83023080 BUJKDORSFPSZNR-BXKDBHETSA-N 265.338 1.662 30 40 CDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)C1CCN(C(C)=O)CC1 952987174 RPYCPZZZQLGZJJ-GASCZTMLSA-N 276.380 1.955 30 40 CDEB CSc1ncc(C#N)c(N2CCC(CO)CC2)n1 1889057402 ZHXKPSFZLYERNK-UHFFFAOYSA-N 264.354 1.279 30 40 CDEB C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@@H](O)[C@@H]12 5202226 NKXCPQWCIOWQOE-QTPLKFIXSA-N 264.321 1.182 30 40 CDEB COc1ccc(O)cc1B1OC(C)(C)C(C)(C)O1 206121054 RDZLZTVEUNWIGI-UHFFFAOYSA-N 250.103 1.700 30 40 CDEB Cn1c(=O)[nH]c2cc(B3OC(C)(C)C(C)(C)O3)ccc21 208231620 JIFZUOOFBFZALD-UHFFFAOYSA-N 274.129 1.166 30 40 CDEB CC#CCn1ccn(-c2ccc(OC)cc2)c(=O)c1=O 2086949973 JOPRIQVPNQCUMJ-UHFFFAOYSA-N 270.288 1.031 30 40 CDEB O=C(ON1C(=O)CCC1=O)c1ccccc1Cl 162589 CZQOBTJLBSVYMC-UHFFFAOYSA-N 253.641 1.561 30 40 CDEB CCCNC(=O)C1CCN(c2ncccc2C#N)CC1 40490079 FSBQEIJYQIHFSS-UHFFFAOYSA-N 272.352 1.696 30 40 CDEB Cc1nc(N2CCNCC2)c(C#N)c2c1COC(C)(C)C2 4728971 YKVFCLUJBYWBSD-UHFFFAOYSA-N 286.379 1.523 30 40 CDEB CC(C)N(CC(=O)N[C@](C)(C#N)C(C)C)C1CCOCC1 77322804 ZHDRXWXEWIHCSU-MRXNPFEDSA-N 295.427 1.930 30 40 CDEB C/C(=N/NC(N)=S)C(=O)Nc1ccc(Cl)cc1 68572189 YDNWOYPUBLPLSF-NSIKDUERSA-N 270.745 1.488 30 40 CDEB CN1CCN(/N=C2\C(O)=Nc3ccc(F)cc32)CC1 10303423 ZZJSBWZLEYWPPT-UHFFFAOYSA-N 262.288 1.379 30 40 CDEB C[C@@H](C#N)CN(C)C(=O)c1ccc2c(c1)NC(=O)CN2C 58307836 PCXJBLSOOJQNGY-JTQLQIEISA-N 286.335 1.307 30 40 CDEB CN(CC(=O)N1CCCC1)c1c(F)cc(C#N)cc1F 58307137 HOBRTURLORLLJC-UHFFFAOYSA-N 279.290 1.895 30 40 CDEB Cc1nc(C(=O)N2CCC[C@H]2c2cnn(C)c2)ccc1C#N 69842505 DIIPGGKRZWKVOU-HNNXBMFYSA-N 295.346 1.973 30 40 CDEB C=CCNC(=O)c1ccc(N2C(=O)CCC2=O)cc1 27767643 JQTUNWSYINUMDS-UHFFFAOYSA-N 258.277 1.256 30 40 CDEB CCO[C@@H](CC/N=C(\N)N1CCOCC1)C1CCCC1 83053383 QKDAXVZCJAMJBJ-AWEZNQCLSA-N 283.416 1.619 30 40 CDEB N#Cc1cccnc1N1CCCC[C@H]1Cn1cncn1 72276498 NSHWFGAIIDDBSI-ZDUSSCGKSA-N 268.324 1.604 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(OC)cc1 218081804 MKQTUSOURGAPAO-RWMBFGLXSA-N 265.334 1.735 30 40 CDEB C=CCOC(=O)c1cc(-n2cnnc2)ccc1N(C)C 226279198 RLBIIVQCWIVNOO-UHFFFAOYSA-N 272.308 1.676 30 40 CDEB CCOc1ccc(CN(CC#N)CC(=O)OC)cc1OC 93562592 CMMMWDIAYQQGMF-UHFFFAOYSA-N 292.335 1.592 30 40 CDEB N#CC1(C#N)[C@H]2CCCC[C@]23OC[C@@]1(C#N)C(=N)O3 5816943 UNPBKPAANJMRCG-JIMOISOXSA-N 256.265 1.454 30 40 CDEB CC1(C)OB(c2ccc(N3CCC3)nc2)OC1(C)C 201906734 UMNHNYSMUMUXMG-UHFFFAOYSA-N 260.146 1.591 30 40 CDEB CCCn1nc(C(=O)Nc2sccc2C#N)ccc1=O 22922106 XLPZJCPUBZFPFN-UHFFFAOYSA-N 288.332 1.839 30 40 CDEB N#Cc1ccc(N2CCC[C@H]2C(=O)NC2CC2)nc1 25570534 YPMHZNYWZPOZLR-LBPRGKRZSA-N 256.309 1.201 30 40 CDEB C=CCN1C(=O)C[C@H](Nc2ccc(N(C)C)cc2)C1=O 101163549 GPLOHOBSUJOQAC-ZDUSSCGKSA-N 273.336 1.478 30 40 CDEB N=C(N)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1 27833140 IAQNKPVTPWBNRH-VCHYOVAHSA-N 282.303 1.723 30 40 CDEB N#CCC[C@H](C#N)CN1CCN(Cc2ccccn2)CC1 25302626 DQLAIYYBSYDSKT-OAHLLOKOSA-N 283.379 1.643 30 40 CDEB COCCCN1CCN(c2cc(C#N)ccn2)CC1 47856896 VSXQOPTWADSWQU-UHFFFAOYSA-N 260.341 1.112 30 40 CDEB Cc1nc(CN/C(N)=N/C[C@H]2CCCO2)cs1 58157790 ULHWFOUDXPGNHO-SNVBAGLBSA-N 254.359 1.035 30 40 CDEB C[C@@H](C#N)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl 3384623 XAFGZBNOOZCMLH-ZETCQYMHSA-N 287.724 1.812 30 40 CDEB CCO[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 69617410 NAEVVKBHTOICPX-RYUDHWBXSA-N 294.332 1.628 30 40 CDEB Cc1cccn2c(=O)c3cc(C#N)c(=O)n(C(C)C)c3nc12 6879297 RLYNLXRWXJUGSZ-UHFFFAOYSA-N 294.314 1.770 30 40 CDEB Cc1nn(Cc2ccc(F)cc2)c(=O)c(C#N)c1C 7025196 QTXBKFNEFYAAQJ-UHFFFAOYSA-N 257.268 1.919 30 40 CDEB C[C@@H](C#N)CNC(=O)CCCNC(=O)NC1CCCCC1 71893500 FROLNSAOPSDKLW-LBPRGKRZSA-N 294.399 1.674 30 40 CDEB COCCN1CC[C@H](NCc2ccc(C#N)cc2)C1 71886613 FVJUYMIZQPKNRM-HNNXBMFYSA-N 259.353 1.369 30 40 CDEB Cc1csc(NC(=O)Cn2cnc(C#N)c2C#N)n1 97235136 CUFKYKKKWJBJGU-UHFFFAOYSA-N 272.293 1.030 30 40 CDEB COC[C@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2 306125873 DEKIWNAKMFZMCY-CQSZACIVSA-N 286.331 1.436 30 40 CDEB N#Cc1c(F)cccc1N[C@H]1CCCN(CCO)C1=O 133190521 JTZWRJQGCXJQRX-ZDUSSCGKSA-N 277.299 1.093 30 40 CDEB N#Cc1ccc(S(=O)(=O)Nc2ccon2)c(F)c1 96500769 GOUDFHWNSRLPKO-UHFFFAOYSA-N 267.241 1.486 30 40 CDEB CNC(=NC[C@H](C)Oc1ccc(OC)cc1)NC 252508979 XZXHJZZEVIFKNW-JTQLQIEISA-N 251.330 1.257 30 40 CDEB c1c(OC[C@H]2CO2)cc(OC[C@H]2CO2)cc1OC[C@H]1CO1 245204476 BWDQITNIYSXSON-KKUMJFAQSA-N 294.303 1.019 30 40 CDEB C#CCCNC(=O)c1ccnc(OCC2CCOCC2)c1 253472582 NSANXWUNEBYHSC-UHFFFAOYSA-N 288.347 1.640 30 40 CDEB CC#CCn1ccn(-c2cccc(Cl)c2C)c(=O)c1=O 2298047866 HBAMLUPMORUIMP-UHFFFAOYSA-N 288.734 1.984 30 40 CDEB CC(=O)/C(=N/Nc1cccc([N+](=O)[O-])c1)N1CCOCC1 6820451 OFWNWJMRYREZPX-SQFISAMPSA-N 292.295 1.241 30 40 CDEB COc1cc(/C=N/NC(=N)S)cc([N+](=O)[O-])c1O 1905479 RPAHDJKKQFDDKA-NYYWCZLTSA-N 270.270 1.097 30 40 CDEB C#CCNC(=O)[C@@H](C)Nc1ccc2oc(C)nc2c1 29603920 WZNAVFGPZIRORU-SECBINFHSA-N 257.293 1.686 30 40 CDEB CC(C)(C)[C@]12O[C@@H]1C(=O)[C@]1(C(C)(C)C)O[C@H]1C2=O 104184799 GWNVVOXMUHXUQW-IOQCUFBNSA-N 252.310 1.506 30 40 CDEB C=CC[C@]1(Cl)C(=O)C(Cl)=C(N2CCOCC2)C1=O 547488 XGZCXAZKNXAEPU-LBPRGKRZSA-N 290.146 1.475 30 40 CDEB CCOC(=O)C/C(C)=N\CC/N=C(/C)CC(=O)OCC 104207975 VLRJVPYRATZLPD-NFLUSIDLSA-N 284.356 1.815 30 40 CDEB N#Cc1ccc(-c2ccco2)nc1SCC(N)=O 12250971 SQLQJFOZHOGTAS-UHFFFAOYSA-N 259.290 1.791 30 40 CDEB O=C(O/N=C1\CCS(=O)(=O)c2sccc21)C1CC1 1393107 DQPNFSVKZQFQBK-FMIVXFBMSA-N 285.346 1.583 30 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40 CDEB O=C(NO)c1cc([N+](=O)[O-])ccc1N1CCCCC1 226289734 WVGUYROHAZSOJA-UHFFFAOYSA-N 265.269 1.704 30 40 CDEB C=C(Cl)CNC(=O)N1CC[C@@H](N(CC)CC)C1 96440446 FLNBFXRFWCCENC-LLVKDONJSA-N 259.781 1.865 30 40 CDEB COc1ccc(C[C@@H](N)C#N)cc1Br 95096689 IQFHEPQVXZHWPG-MRVPVSSYSA-N 255.115 1.851 30 40 CDEB C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C=C(C)CC[C@@H]1O 261494541 KNEQPJSDSYNUHP-RFQIPJPRSA-N 264.321 1.492 30 40 CDEB biogenic,in-vitro C=CCN(C(=O)C1=NN(C)C(=O)CC1)c1ccccc1 58642316 LJNYTEDFTYAAEC-UHFFFAOYSA-N 271.320 1.814 30 40 CDEB C=CCNC(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1 5193500 UUJCOMZEVMBBBF-NSHDSACASA-N 277.299 1.416 30 40 CDEB C=CCN(CCC(=O)NC(N)=O)Cc1ccccc1 27777031 ZGPWLSZJXVRIRB-UHFFFAOYSA-N 261.325 1.260 30 40 CDEB CC[C@@](C)(C#CCN1CCN(C)CC1)O[C@@H]1CCCCO1 20506528 YCCZWIDPYFAPKR-SJORKVTESA-N 294.439 1.949 30 40 CDEB C=CCNC(=O)CN1C(=O)[C@@H](C(C)C)Oc2ccccc21 4970685 FLIQVCOPOIITRK-OAHLLOKOSA-N 288.347 1.739 30 40 CDEB CC(C)NC(=O)[C@@H](C#N)C(=O)[C@H](C)Oc1cccc(C#N)c1 103789582 OXBKKRWQOYPBER-FZMZJTMJSA-N 299.330 1.559 30 40 CDEB Cc1nc(C(=O)NC2(C(=O)O)CCCC2)ccc1C#N 37419372 DVWNSIIHIXGNGO-UHFFFAOYSA-N 273.292 1.389 30 40 CDEB C=C(C)CN(CC)C(=O)CN[C@@H](C(=O)OC)C(C)C 43442452 GDHJWOHHVJLMSY-CYBMUJFWSA-N 270.373 1.198 30 40 CDEB C=CCN(CC=C)c1nc(N)c(C#N)c(CC#N)c1C#N 25387056 DOHWQQCNJLFCTF-UHFFFAOYSA-N 278.319 1.652 30 40 CDEB Cc1cc(/C=N/n2cnnc2)c(C)cc1/C=N/n1cnnc1 3236969 ZCPCSYMCMBRYKK-OGBZJDJUSA-N 294.322 1.251 30 40 CDEB C=CC/N=C(\N)NC[C@H](c1ccc(F)cc1)N(C)C 58404827 JMBKMCGNKWBVHP-CYBMUJFWSA-N 264.348 1.519 30 40 CDEB C#CCNC(=O)CN1CCC(CN2CCCCCC2)CC1 48563510 UHJNDAZSAKKBTL-UHFFFAOYSA-N 291.439 1.324 30 40 CDEB N#Cc1ccccc1OCC(=O)Nc1ccc(C(N)=O)cc1 3602028 RWFUCPLWIOMQCM-UHFFFAOYSA-N 295.298 1.675 30 40 CDEB CNC(=S)N/N=C(/CCC(=O)O)c1cccs1 8376890 ITOQVDKRQJJUBP-GHXNOFRVSA-N 271.367 1.411 30 40 CDEB CCCCCCCNC(=O)C(=O)NCc1ccco1 408707207 LDSYDTLIHCFJIK-UHFFFAOYSA-N 266.341 1.982 30 40 CDEB CCCN(Cc1ccc(C#N)cc1)C(=O)C1=NNC(=O)CC1 65624754 FXCARZTWMPGZPJ-UHFFFAOYSA-N 298.346 1.563 30 40 CDEB C[C@H](C#N)OC(=O)c1ccc(S(C)(=O)=O)cc1 5586062 UOKOHGDELNZIRY-MRVPVSSYSA-N 253.279 1.159 30 40 CDEB C[C@H](O)CN1CCN(Cc2ccccc2C#N)CC1 69949772 XWHUWPBTXVPJRY-ZDUSSCGKSA-N 259.353 1.057 30 40 CDEB N#CC1(CS(=O)(=O)NC(=O)C2CCCCC2)CC1 96013366 IZEBPBZFZKIKKL-UHFFFAOYSA-N 270.354 1.316 30 40 CDEB Cn1cc(C#N)cc1C(=O)N1CC[C@H](Oc2cccnc2)C1 95416396 PMRLKJJIVBNKHF-AWEZNQCLSA-N 296.330 1.585 30 40 CDEB C/N=C(\NCc1cccc(C(F)(F)F)c1)NC[C@@H](C)O 73711034 DIAUBRCQQZVWEE-SECBINFHSA-N 289.301 1.751 30 40 CDEB COc1ccc(S(=O)(=O)NC(C)(C)C#N)c(C)c1F 95939294 FQPLVDNHQPMKRO-UHFFFAOYSA-N 286.328 1.723 30 40 CDEB C#CCOc1ccc(C(=O)NCCn2cnnc2C)cc1 78972012 BNMNFGOGYMKJKY-UHFFFAOYSA-N 284.319 1.029 30 40 CDEB CC(=O)c1ccc(O)c(CN(CCC#N)CCC#N)c1O 31750881 USSOKBBNPXRFEG-UHFFFAOYSA-N 287.319 1.930 30 40 CDEB N#CC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 32115938 GQANTTBITVTNRX-UHFFFAOYSA-N 268.313 1.750 30 40 CDEB C=C(C)[C@@H](C(=O)OCC)N1C(=O)c2ccccc2C1=O 96509819 OPQHNMUHVOOZNS-LBPRGKRZSA-N 273.288 1.790 30 40 CDEB COC(=O)[C@@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N 255189222 OMSSIXJBBGLLDY-BXUZGUMPSA-N 251.245 1.500 30 40 CDEB Cc1ccccc1S(=O)(=O)/N=C(\O)[C@H]1COCCO1 48426750 RIVMXAJKHFKRMY-SNVBAGLBSA-N 285.321 1.056 30 40 CDEB COC1(OC)CCC2=C(C)C(=O)CC[C@@]2(CO)C1 5082184 YTNSMWFIIRDFEW-ZDUSSCGKSA-N 254.326 1.818 30 40 CDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccc(F)cc1)NC(=O)N2 4854671 IKCOWBFDFXSRLC-CYBMUJFWSA-N 287.294 1.462 30 40 CDEB N#CC1(C#N)CO[C@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3 84838 LRYUMHXJZJBSIH-XDTLVQLUSA-N 256.265 1.454 30 40 CDEB CC(C)c1cc(=O)n(CC(=O)Nc2ccccc2C#N)cn1 36703842 BDFVAOJQBCSADZ-UHFFFAOYSA-N 296.330 1.877 30 40 CDEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccsc2)C(=O)O1 102500512 RYWPDRBUCCDQJR-QAVQXKDTSA-N 262.286 1.976 30 40 CDEB COCC/N=C(\N)SCc1nnsc1Cl 24514286 VNBRXUOXNAZQRG-UHFFFAOYSA-N 266.779 1.386 30 40 CDEB C=CCNC(=O)Nc1ccc(CCN2CCOCC2)cc1 56762742 WYCXUGBQLIVPBY-UHFFFAOYSA-N 289.379 1.869 30 40 CDEB C#CCSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1 35682025 NAUUKFJGCFQSPH-UHFFFAOYSA-N 280.330 1.717 30 40 CDEB C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc(=O)[nH]c1 58325292 OUJIDADWXWQAJL-UHFFFAOYSA-N 284.290 1.790 30 40 CDEB CC[C@]1(C)NC(=O)N(/N=C/c2ccccc2[N+](=O)[O-])C1=O 3308330 LPGIEBMWPVPIPA-JGWKKKPCSA-N 290.279 1.649 30 40 CDEB C=C(C)CN(CC)C(=O)COC(=O)c1c(C)noc1N 14854345 IBYFXDOJSKDROJ-UHFFFAOYSA-N 281.312 1.147 30 40 CDEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1cccnc1 7146923 IRTGBRKFBASRGX-NSHDSACASA-N 287.344 1.993 30 40 CDEB C#CC[C@H](NC(=O)[C@H]1C[C@H](C)CC(C)(C)C1)C(N)=O 96002156 KUVPNFYOUITUQM-SRVKXCTJSA-N 264.369 1.442 30 40 CDEB Cn1cc(C#N)cc1C(=O)NCCOc1cccc(F)c1 75106966 CXQDMKSTUWFZMA-UHFFFAOYSA-N 287.294 1.845 30 40 CDEB N#C[C@H]1CCCC[C@H]1OC(=O)CCCNC(=O)C1CC1 78612002 WHPCPNYDHODUKJ-CHWSQXEVSA-N 278.352 1.918 30 40 CDEB C[C@H](Sc1ncn[nH]1)C(=O)N(C)C1(C#N)CCCCC1 9503510 DWACTBYDRZCZGL-JTQLQIEISA-N 293.396 1.970 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C=O 225662246 ZZGZMIFEYNRRPL-JHJVBQTASA-N 281.308 1.435 30 40 CDEB C=CCO[C@@H]1C[C@H]2CN(Cc3ccncc3)CCN2C1 96054984 UKFCDXYLROZUFX-JKSUJKDBSA-N 273.380 1.543 30 40 CDEB CCN/C(=N/C)NC[C@H](C)Oc1cccc(OC)c1 96449211 KFGPNDDCVDHIFI-NSHDSACASA-N 265.357 1.647 30 40 CDEB N#Cc1c(F)cccc1N1CCC[C@@H]1Cn1cncn1 69596147 HYNYKBZPINKAGV-LLVKDONJSA-N 271.299 1.958 30 40 CDEB CC1(C)OB(c2cnc(N)c(C3CC3)c2)OC1(C)C 223362060 YLUSRQDGDJSFIE-UHFFFAOYSA-N 260.146 1.840 30 40 CDEB CCOC(=O)c1[nH]c2ccccc2c1/C=N\NC(N)=S 17146630 XDJTXEWKKUKZGW-CHHVJCJISA-N 290.348 1.512 30 40 CDEB C[C@H]1C[C@H](NN(C)C)C(C#N)(C#N)[C@@H](C)C1(C#N)C#N 19172513 HNRKSQOOEKHDGT-SRVKXCTJSA-N 270.340 1.164 30 40 CDEB CN(C[C@H](O)COCc1ccccc1)c1ncccc1C#N 71902792 LHUWINSUOHSYEK-INIZCTEOSA-N 297.358 1.967 30 40 CDEB Cc1cc(NC(=O)COC(=O)c2cccc(C#N)c2)no1 7395466 YTPZDCHGYBXFTH-UHFFFAOYSA-N 285.259 1.650 30 40 CDEB C=CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 32843342 COWHHZZWUVWGBP-ZDUSSCGKSA-N 290.338 1.980 30 40 CDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1ccccc1F 102438287 SDCIDWSKLKIXQF-CNELAYHGSA-N 293.294 1.757 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1cscn1 107198375 KCMSJMWADGYITR-WDEREUQCSA-N 277.349 1.145 30 40 CDEB N/C(=N/CC1(CN2CCOCC2)CCCCC1)NC1CC1 81525629 RXKNVMNYJHAMBW-UHFFFAOYSA-N 294.443 1.336 30 40 CDEB N#Cc1cccc(NC(=O)c2cccc(-n3cnnn3)c2)c1 12799243 JRKKLJMUAFRWJE-UHFFFAOYSA-N 290.286 1.786 30 40 CDEB CN1C(=O)C(=Cc2ccccc2OCC#N)C(=O)N(C)C1=O 4180406 VRXSNCGAOVDXCC-UHFFFAOYSA-N 299.286 1.023 30 40 CDEB C/C(=N/NC(N)=S)C(=O)Nc1ccc(C)cc1 68572191 VCCZTWLPLIRGLD-ZSOIEALJSA-N 250.327 1.143 30 40 CDEB CCc1nc2n(n1)C[C@@H](NCc1cc(C#N)ccc1F)CC2 69740020 OWUYICBPABTIOK-ZDUSSCGKSA-N 299.353 1.956 30 40 CDEB C[C@@H](C#N)NS(=O)(=O)c1cc(Cl)cc2c1OCC2 96009594 LQNQSEXVGUPWRS-ZETCQYMHSA-N 286.740 1.465 30 40 CDEB N#Cc1ccc(C(=O)N2CC[C@](O)(C(F)(F)F)C2)cc1 72294417 WGQLTVLLXIDXJI-GFCCVEGCSA-N 284.237 1.698 30 40 CDEB COCCN/C(=N/C1CC1)NCCc1ccc(OC)cc1 95350501 IQSKPKPLCJGJOY-UHFFFAOYSA-N 291.395 1.582 30 40 CDEB Cc1ncc2c(n1)CCC[C@H]2Nc1nccnc1C#N 95397838 OIQRWNFHBHTCBT-GFCCVEGCSA-N 266.308 1.936 30 40 CDEB CC[C@H](C#N)OC(=O)c1cccc(-n2cnnn2)c1 84710662 OLIDLJWTFAPOAJ-LLVKDONJSA-N 257.253 1.121 30 40 CDEB N#Cc1ccnc(SCc2cc(=O)c(O)co2)c1 78807446 DQPSABLVECAWCP-UHFFFAOYSA-N 260.274 1.904 30 40 CDEB COC[C@](C)(C#N)NC(=O)c1cccc(CN(C)C)c1 79110747 CUURESOBVXOTIK-HNNXBMFYSA-N 275.352 1.407 30 40 CDEB COC(=O)c1cc(=O)nc(N/N=C\c2ccccc2)s1 31769501 QMOWQSAZKMQRFS-ZSOIEALJSA-N 289.316 1.736 30 40 CDEB CCO[C@@H]1C[C@H](N=C(N(C)C)N(C)C)C12CCOCC2 184644379 WKKMMQMWKCYNDF-QWHCGFSZSA-N 283.416 1.440 30 40 CDEB CN1CCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1 199864732 BMMOBACHKWUQPZ-UHFFFAOYSA-N 273.185 1.974 30 40 CDEB COc1cc(Cn2cnc(C#N)c2C#N)ccc1[N+](=O)[O-] 195565551 RUEFEZGIENGWDO-UHFFFAOYSA-N 283.247 1.592 30 40 CDEB COCCN1CCC[C@@H]1C/N=C(\N)N1CCCCCC1 97228061 MFKJBWPMPLBLCL-CQSZACIVSA-N 282.432 1.288 30 40 CDEB COCCN1CCN(CCOc2ccccc2C#N)CC1 69950776 HOBZQRDKDPEXGB-UHFFFAOYSA-N 289.379 1.201 30 40 CDEB NC(=S)N/N=C/c1coc2ccc(F)cc2c1=O 13687799 SBKSXHPSEDGHSS-LNKIKWGQSA-N 265.269 1.099 30 40 CDEB N#Cc1ccc(NC(=O)c2nccnc2C(=O)O)cc1 148556 CMEAZYYKJIURQM-UHFFFAOYSA-N 268.232 1.299 30 40 CDEB COC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@]1(C)C#N 3846703 MJWXFVHRRPFWRM-DUVNUKRYSA-N 286.331 1.704 30 40 CDEB COc1cccc(/C=N/CCN2CCOCC2)c1O 3893694 TZWNOHUUAIKVIR-RVDMUPIBSA-N 264.325 1.152 30 40 CDEB N#C[C@H](C(=O)Cn1cncn1)c1ccc(C(F)(F)F)cn1 41553252 RMCDJEGPDYNVOF-VIFPVBQESA-N 295.224 1.568 30 40 CDEB Cc1csc(=O)n1CC(=O)Nc1sccc1C#N 22559447 NTLSMPWZQHREIB-UHFFFAOYSA-N 279.346 1.790 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(C)cc3)[C@@]12C#N 100646655 JNHCIKVGMVQAGZ-VHDGCEQUSA-N 296.330 1.430 30 40 CDEB CCc1cccc2c(/C=N/N3CC(=O)NC3=O)c[nH]c12 8217011 OHEAJUDJASPCRK-FRKPEAEDSA-N 270.292 1.616 30 40 CDEB C=CCn1cc(CN[C@H](C)c2ncnn2CC)c(C)n1 55166350 FTWHWODVMBGCJI-GFCCVEGCSA-N 274.372 1.840 30 40 CDEB CCOC(=O)[C@H]1CCCN(CCC(=O)N(C)CCC#N)C1 34674303 FKCCHSHIBKTYML-ZDUSSCGKSA-N 295.383 1.024 30 40 CDEB COC(=O)[C@H]1C[C@@]1(C#N)C(=O)Nc1ccc(C)cc1 9165427 UJFRVZKLNPSAKL-RISCZKNCSA-N 258.277 1.636 30 40 CDEB C=C(Br)CN1CCC(N2CCCC2=O)CC1 69528888 FEHVQTQOZSFTLO-UHFFFAOYSA-N 287.201 1.982 30 40 CDEB CCCN(C)S(=O)(=O)/N=C(\O)CCOCC(C)C 84750257 JEIADFXTLNNMAG-UHFFFAOYSA-N 280.390 1.592 30 40 CDEB CC[C@H]1C(=O)NCCN1C(=O)Nc1ccc(F)cc1C#N 84735421 HCWGIQLIUBZGSW-LBPRGKRZSA-N 290.298 1.440 30 40 CDEB O=S(=O)(/N=C(\O)C1CC1)c1cncc(Cl)c1 95440727 JNZJXWNPQDSXNT-UHFFFAOYSA-N 260.702 1.790 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1ccc(OC)cc1 218081969 MKQTUSOURGAPAO-FRRDWIJNSA-N 265.334 1.735 30 40 CDEB CCCCCCC[C@@H](O)CCCC(=O)OC[C@H](O)CO 85808802 KCEQGTJBAICOKH-ZIAGYGMSSA-N 290.400 1.775 30 40 CDEB endogenous,in-man N#Cc1nn(-c2ccccc2Cl)nc1N1CCOCC1 256045782 AZFYQSCPQDKUHX-UHFFFAOYSA-N 289.726 1.629 30 40 CDEB Cn1c(SCCOc2ccc(C#N)cc2)n[nH]c1=O 43940812 IDZKAPCWAZFFOH-UHFFFAOYSA-N 276.321 1.151 30 40 CDEB C=CCN1C(=O)/C(=C\c2cccc(F)c2)C(=O)NC1=S 5725783 IOIJJHRYPCZSRI-FLIBITNWSA-N 290.319 1.638 30 40 CDEB Cc1ccc(-c2nn(CCC#N)cc2C(N)=O)cc1 5000372 RTCQNUFATHWSDO-UHFFFAOYSA-N 254.293 1.871 30 40 CDEB C=CCCC(=O)NC[C@H](O)c1ccc(-n2cccn2)cc1 1888864304 LQFPUCWXAFLKCB-HNNXBMFYSA-N 285.347 1.988 30 40 CDEB Cc1nccn1CC1CN(c2ncccc2C#N)C1 1889084257 ZOOFIMUDHBHMMM-UHFFFAOYSA-N 253.309 1.595 30 40 CDEB Cc1ccc(C(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)s1 225683523 GGBKLZRXNDREHM-UHFFFAOYSA-N 299.355 1.815 30 40 CDEB COc1ccccc1C(=O)N1CCN(CCC#N)CC1 20180953 GTDBKQXXDCMQCC-UHFFFAOYSA-N 273.336 1.367 30 40 CDEB COc1cccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 19354988 DVYFKYSAQNPMMP-UHFFFAOYSA-N 297.314 1.623 30 40 CDEB CC#C[C@](O)(C(=O)OC1CCN(C)CC1)C(C)C 1641755 DKHYPPULAXLVIE-CQSZACIVSA-N 253.342 1.034 30 40 CDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COc1ccccc1 8300585 JGYXBLQOTOCYRH-HRCADAONSA-N 298.386 1.525 30 40 CDEB biogenic,in-vitro N#Cc1nc(-c2cccnc2)oc1N1CCC(C(N)=O)CC1 35672218 GAIGWGFTDAEEHU-UHFFFAOYSA-N 297.318 1.310 30 40 CDEB C[C@H](c1ccccc1)N(C)S(=O)(=O)N(C)CCC#N 27976714 TXRGASRRFAGNFN-GFCCVEGCSA-N 281.381 1.770 30 40 CDEB CN(CCC#N)C(=O)C1=NO[C@@H](c2ccccc2)C1 58420307 UJGHDYIDBQINEG-CYBMUJFWSA-N 257.293 1.876 30 40 CDEB CC1(C)COCCN1C[C@@H](O)COc1ccc(C#N)cc1 48927680 HBTXRQBTNWVLDB-CQSZACIVSA-N 290.363 1.409 30 40 CDEB C=CCNC(=O)N[C@H]1CCCN(c2cccc(F)c2)C1=O 69982433 SQROPJMQMNKSFC-ZDUSSCGKSA-N 291.326 1.806 30 40 CDEB N#CCN1C(=O)N[C@]2(CCCc3sccc32)C1=O 5680330 ASTVUGOETYDLTN-LBPRGKRZSA-N 261.306 1.355 30 40 CDEB Cc1ccc(S(=O)(=O)N2CCC(C=O)CC2)c(C)c1 19678423 FHBKQWGJXKAQJB-UHFFFAOYSA-N 281.377 1.903 30 40 CDEB Cc1cc(O)c(C(=O)/C=C/c2cccn2C)c(=O)o1 71784923 IRBYJAKZFDXBJQ-AATRIKPKSA-N 259.261 1.888 30 40 CDEB Cc1cc([C@H]2CCCN(CCn3cc(C#N)cn3)C2)n[nH]1 84111263 QQWZDYPDSXFWEP-AWEZNQCLSA-N 284.367 1.666 30 40 CDEB CC[C@H](c1ccccc1)N1CCN(/C(N)=N/C)CC1 97021789 SPRFFHXDOGWQAX-CQSZACIVSA-N 260.385 1.700 30 40 CDEB C[C@@H](C#N)NS(=O)(=O)c1ccc(F)c(Cl)c1 89368618 KGWJPLSPEPVNIE-LURJTMIESA-N 262.693 1.669 30 40 CDEB N/C(CS(=O)(=O)c1ccc(Cl)cc1Cl)=N\O 95929489 MAYLKQVREYSYHZ-UHFFFAOYSA-N 283.136 1.514 30 40 CDEB COc1ccc([C@H](C#N)N2CCO[C@@H](C)C2)c(OC)c1 41097158 DQFISQAGYIVVRP-FZMZJTMJSA-N 276.336 1.989 30 40 CDEB C=CCCC[C@H](C)NC(=O)N1CC[C@H](S(C)(=O)=O)C1 252484016 FMDSVNHSECLPLQ-RYUDHWBXSA-N 288.413 1.560 30 40 CDEB C=CCNC(=O)CN(c1cccc(C)c1)S(C)(=O)=O 19946413 JGFZAFXKNDXINT-UHFFFAOYSA-N 282.365 1.063 30 40 CDEB COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1ccc(C#N)cc1 102747867 IRRLJCBWMXIOAC-AJNGGQMLSA-N 298.342 1.876 30 40 CDEB Cc1c(NN=C(C#N)C#N)c(=O)n(-c2ccccc2)n1C 3189423 OESLHLFNVTUXKS-UHFFFAOYSA-N 280.291 1.299 30 40 CDEB N/C(C[C@H](O)COc1cccc2ccccc12)=N\O 27644510 UPZVYDSBLFNMLK-NSHDSACASA-N 260.293 1.716 30 40 CDEB in-man CCCOc1ccc(/C=N/N2CC(=O)NC2=O)cc1OC 12882098 XHVLNAZWMSLHDO-OVCLIPMQSA-N 291.307 1.370 30 40 CDEB CCn1ccnc1CN1CCN(c2ccc(C#N)cn2)CC1 69348592 PICFXEFGEAJTKA-UHFFFAOYSA-N 296.378 1.492 30 40 CDEB CCO/N=C(\Nc1ccc(C)cc1)c1nonc1N 15007670 NUXSCWHEAKFXCD-UHFFFAOYSA-N 261.285 1.770 30 40 CDEB CC/N=C(/NCc1ccn(C(C)C)n1)N[C@@H]1C[C@@H]1C 95405811 QMCBUIMHKUXICN-WCQYABFASA-N 263.389 1.928 30 40 CDEB CCCC/N=C(/NCCC)NCCn1ccnc1 73507864 RSGCYEZFTOKUQV-UHFFFAOYSA-N 251.378 1.628 30 40 CDEB C[C@@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4535719 ZZCWZTUTWMUMIA-PJQZNRQZSA-N 270.292 1.843 30 40 CDEB Cc1ccc(C(=O)O[C@H]2CCCC[C@H]2C#N)c(=O)[nH]1 78612119 MALRWBKPSYGSEP-JQWIXIFHSA-N 260.293 1.923 30 40 CDEB C=CCNC(=S)Nc1nc(C)cc(N2CCOCC2)n1 225925667 PBQRCQSNAPKETC-UHFFFAOYSA-N 293.396 1.094 30 40 CDEB Cc1ncn(C[C@@H](O)COc2ccc(C#N)cc2)c(=O)c1C 97238462 XLXRKWZKVKHWHJ-CQSZACIVSA-N 299.330 1.172 30 40 CDEB CC/N=C/c1c(NCC)nc2c(C)cccn2c1=O 96517689 FHACWQUPXDDBQS-OQLLNIDSSA-N 258.325 1.874 30 40 CDEB C=CCNc1nn(-c2cccc(C)c2)nc1C(=O)O 256049215 YXLKHANPMGOYHT-UHFFFAOYSA-N 258.281 1.872 30 40 CDEB N/C(=N/CC1(c2ccc(F)cc2)CCC1)N1CCOCC1 252478567 APPOPCVHGKOCPL-UHFFFAOYSA-N 291.370 1.894 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]3[C@](C)(O)CC[C@@]34O[C@@]4(C)CC[C@H]12 299817556 IFWNFKWDSMXFLK-JMDLWMOSSA-N 264.321 1.567 30 40 CDEB biogenic,in-vitro C#CCN(C(=O)COC[C@@H]1CCCO1)C1CCCCC1 83812514 MQKFACAQSAGAGD-HNNXBMFYSA-N 279.380 1.977 30 40 CDEB N#C[C@@H]1COCCN1S(=O)(=O)c1ccc(Cl)s1 96428493 QKHILFDMYWRRRX-SSDOTTSWSA-N 292.769 1.315 30 40 CDEB N#Cc1ccc(Sc2nc(O)cc(=O)[nH]2)c([N+](=O)[O-])c1 16384405 PQOLKZFAOAUXIK-UHFFFAOYSA-N 290.260 1.407 30 40 CDEB CCCC1(c2ccccc2)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 17020291 QLQUUYQRBXDUKS-OCZCAGDBSA-N 281.315 1.660 30 40 CDEB N#Cc1cnc(N2CC[C@H](N3CCOC3=O)C2)c(Cl)c1 853807824 CDMDPVCVDPFQPZ-JTQLQIEISA-N 292.726 1.638 30 40 CDEB Cc1csc(C2=C(N)N(CCCOC(C)C)CC2=O)n1 13733072 GHPUCJLHIKDBOW-UHFFFAOYSA-N 295.408 1.779 30 40 CDEB CN(Cc1cccc(C#N)c1)c1ncnc2c1cnn2C 30522510 HZPUXBIILWMGCE-UHFFFAOYSA-N 278.319 1.871 30 40 CDEB COCC(=O)Nc1sc(C(=O)O)c(C)c1C#N 3169071 YZJUUWBTFSJYAZ-UHFFFAOYSA-N 254.267 1.211 30 40 CDEB Cc1nc(CN2CCCN(c3ccc(C#N)cc3)CC2)no1 51851552 LIJPQUSDIPXLFY-UHFFFAOYSA-N 297.362 1.962 30 40 CDEB C=CCNC(=O)[C@H](C)Nc1cccc(NS(C)(=O)=O)c1 32771626 DOPPFXMGEVXGTM-JTQLQIEISA-N 297.380 1.161 30 40 CDEB C=C(C)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1 22779111 AGWJOEDHRXAGME-UHFFFAOYSA-N 291.370 1.958 30 40 CDEB CNC(=O)CO/N=C(\C)c1nc2ccccc2n1C(F)F 25591703 RVAWCGNJNIAOKG-QGMBQPNBSA-N 296.277 1.918 30 40 CDEB Cc1cccc(C2CC(=O)C(=C3NCCN3)C(=O)C2)c1 20674345 PLTSLWCLFCVNGL-UHFFFAOYSA-N 270.332 1.415 30 40 CDEB C=CCn1c(N)nnc1SCC(=O)Nc1ccccc1 45023003 HPBRXHYHMBIKKY-UHFFFAOYSA-N 289.364 1.777 30 40 CDEB C=CCn1c2c(c(=O)[nH]c1=S)CN(C(C)C)CN2 20567753 MTFTXBHVDAAAMT-UHFFFAOYSA-N 266.370 1.685 30 40 CDEB C[C@@H]1CN(c2ncccc2C#N)CCN1Cc1nccn1C 69486145 MHOVFSVPYFDCEX-CYBMUJFWSA-N 296.378 1.397 30 40 CDEB COCC(=O)N1CCN(c2ccc(Cl)cc2C#N)CC1 69845606 JRGCVNNEUYDJNJ-UHFFFAOYSA-N 293.754 1.507 30 40 CDEB C[C@@H](CC#N)N1CCC(C(=O)NCc2cccnc2)CC1 67406518 LNIIFRNJJMDUJP-ZDUSSCGKSA-N 286.379 1.712 30 40 CDEB C[C@H](C#N)CN(C)c1ncnc2c1cnn2CCC#N 97200084 IGVANRZBWXSCSD-SNVBAGLBSA-N 269.312 1.336 30 40 CDEB N/C(=N/Cc1c(O)ccc2c1CCCC2)NC1CC1 95961831 OGNKYZORRWECSY-UHFFFAOYSA-N 259.353 1.838 30 40 CDEB CCCCO[C@H](C)/C(O)=N/S(=O)(=O)N1CCCCC1 78442279 GAFNCSSKQTXZRI-LLVKDONJSA-N 292.401 1.879 30 40 CDEB CC1(C)[C@@H](C(=O)O)[C@H]1/C(O)=N/c1nc(C(F)(F)F)n[nH]1 72400630 JFDGTENKQSSIEO-IUYQGCFVSA-N 292.217 1.768 30 40 CDEB C=CCC[C@@H](O)CN1CCN(C2=NCC(C)(C)S2)CC1 96473651 NCFXELVKEXSTBR-CYBMUJFWSA-N 297.468 1.813 30 40 CDEB CC(C)[C@H](Cn1nccn1)NC(=O)c1cccc(C#N)c1 238896689 RCKWTKRVBGLKME-AWEZNQCLSA-N 283.335 1.604 30 40 CDEB CCn1nnnc1/N=C(\O)c1cc(Cl)ccc1OC 514933 HRUFIQAWESSCIG-UHFFFAOYSA-N 281.703 1.991 30 40 CDEB C=C1C(=O)OC[C@@H]2C(C(=O)O)=C[C@@H]3[C@@H](C)C(C)=C[C@@]123 5086388 CRWVSJINJPKGIZ-DCDNZZDYSA-N 260.289 1.939 30 40 CDEB CCCC(=O)C1=C([S+]=C(N)N)CC(C)(C)CC1=O 5297027 IDSAPAUJVQQWHE-UHFFFAOYSA-O 269.390 1.086 30 40 CDEB CN1C(=O)[C@H]2N(C(=O)[C@]1(C)S)c1ccccc1C2(C)C 5395363 MPGAWQMKAMCWFE-ABAIWWIYSA-N 290.388 1.797 30 40 CDEB COC(=O)Cc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 390753248 UFVBZVQPRXDVQT-UHFFFAOYSA-N 277.129 1.096 30 40 CDEB CCCCNC1=C([N+](=O)[O-])C(=O)c2ccccc2C1=O 100257661 YUQVKKXEYPEJLI-UHFFFAOYSA-N 274.276 1.944 30 40 CDEB CC(=O)O[C@@](C)(C#CCN1CCOCC1)C(C)C 20458860 KBGIOTMBOYXFAW-AWEZNQCLSA-N 253.342 1.300 30 40 CDEB N#CC1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(N)=O 1643313 UVWTVGYLRXETGV-MFKMUULPSA-N 270.679 1.466 30 40 CDEB C=CCNC(=O)[C@@H]1C(=O)N[C@]2(C)C[C@H]1c1ccccc1O2 4184497 CUQUFBCHZVNRDZ-GHJWDPDVSA-N 286.331 1.317 30 40 CDEB Cn1cc(/C=C/C(=O)O/N=C(/N)c2cccs2)cn1 6925500 YCIGWKGXRKMWIX-SNAWJCMRSA-N 276.321 1.359 30 40 CDEB CCOC(=O)C(=O)[C@@H]1C(=O)C(OC)=CCC1(C)C 100078664 KELJRXJJYZZYTC-VIFPVBQESA-N 254.282 1.264 30 40 CDEB N#Cc1ccc(OCC(=O)NCC(F)(F)F)cc1 10216101 QFPQURWBVANGBV-UHFFFAOYSA-N 258.199 1.616 30 40 CDEB CN(CCC#N)S(=O)(=O)NCc1ccc(F)cc1 28083093 QEXHOGLLYLKOAK-UHFFFAOYSA-N 271.317 1.006 30 40 CDEB CCN(CC)c1ccc(/C=N/NC(=S)NC)c(O)c1 13638165 JKINYHZVWPTNHP-OQLLNIDSSA-N 280.397 1.666 30 40 CDEB COC[C@H](C)NC(=O)CSCc1ccc(C#N)cc1 7986987 UESDHDIUZUBXNK-NSHDSACASA-N 278.377 1.943 30 40 CDEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(F)cc1Cl 4368072 IVERUFFWYZOFHW-LHHJGKSTSA-N 281.678 1.712 30 40 CDEB Cc1ccc(OCCN(C)S(=O)(=O)CCCC#N)cc1 65542118 HOBDZXYOGSSVHI-UHFFFAOYSA-N 296.392 1.939 30 40 CDEB CC[C@H](O)CN1CCN(C(=O)c2ccc(C#N)cc2)CC1 69818537 IPCSMCKVJGURNI-HNNXBMFYSA-N 287.363 1.087 30 40 CDEB C=CCNC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 9885506 YYDANAREIBBRGZ-UHFFFAOYSA-N 294.660 1.823 30 40 CDEB C[C@@H]1CCC[C@@]1(C#N)NC(=O)c1cnc2c(c1)ncn2C 97080677 JTKQKMKOLMFUJG-BMIGLBTASA-N 283.335 1.780 30 40 CDEB CCOC(=O)C[n+]1c(N)sc2cc(CC)ccc21 61968202 MUMXNNMYEJIBDI-UHFFFAOYSA-O 265.358 1.897 30 40 CDEB CCOc1ccc(CN/C(=N/CCOC)NC2CC2)cc1 78751779 XALAGVGUBFMSLX-UHFFFAOYSA-N 291.395 1.929 30 40 CDEB C=C(C)CN1CCC(NC(=O)NC[C@@H]2CCCO2)CC1 78602717 BFPVRQIPPCYSAN-AWEZNQCLSA-N 281.400 1.505 30 40 CDEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1C 79006545 KLSVJEDBAVQLED-SSDOTTSWSA-N 265.309 1.639 30 40 CDEB CCCS(=O)(=O)CC(=O)N(CCC#N)c1ccccc1 78999905 HZPNHJMUGZGDNI-UHFFFAOYSA-N 294.376 1.758 30 40 CDEB CN(Cc1ccc2c(c1)OCCO2)c1nccnc1C#N 608830769 ZTSXTWGMBSLTKE-UHFFFAOYSA-N 282.303 1.756 30 40 CDEB N/C(=N\Cc1ccccc1)Nc1ncccc1[N+](=O)[O-] 225240863 MTHMCTNKYJXNEB-UHFFFAOYSA-N 271.280 1.917 30 40 CDEB Cc1[nH]ncc1/C=C1/C(=O)Oc2ccccc2C1=O 227173306 DKXREIJXIYZBAB-IZZDOVSWSA-N 254.245 1.903 30 40 CDEB COc1cc(C#N)cc(N)c1OCC(=O)N1CCCC1 223703581 OLAUROVJNYECCU-UHFFFAOYSA-N 275.308 1.150 30 40 CDEB C=CCOC[C@H]1CN(C(=O)COCC)Cc2nccn2C1 96187861 LTIPKSSAPQUTPG-CYBMUJFWSA-N 293.367 1.081 30 40 CDEB COc1cc(NC(=O)CN(CC#N)C2CC2)cc(OC)c1 63516117 ACHHDCAULZNLQL-UHFFFAOYSA-N 289.335 1.630 30 40 CDEB CC(C)(C#N)CCCN[C@H]1CCCC[C@H]1C(N)=O 97103564 CRQPRFFRBMVBGN-NEPJUHHUSA-N 251.374 1.950 30 40 CDEB CCC[C@H](O)C[C@@H]1C[C@@H]2O[C@@H]2C=C[C@@H](O)C(C)(C)C(=O)O1 1772591326 SVEGOFXIARNYNN-MQLXINIDSA-N 298.379 1.564 30 40 CDEB CCOC(=O)/N=C(\NC(C)=O)c1cccc([N+](=O)[O-])c1 5716519 XFCDBPSKQOFXGN-UHFFFAOYSA-N 279.252 1.634 30 40 CDEB C(=N\N1CCN(/N=C/c2ccccn2)CC1)\c1ccccn1 13198936 FHRSOGVOUPLDQA-LRVMPXQBSA-N 294.362 1.462 30 40 CDEB C=CCCC(=O)N1CCC[C@@H](Oc2ncccn2)C1 575605012 KFSFZOMYYROPNJ-GFCCVEGCSA-N 261.325 1.813 30 40 CDEB CC(C)(C)c1nnc(N/N=C/c2ccccc2)n(N)c1=O 4280246 ONCJZUQNLBBTAY-CXUHLZMHSA-N 286.339 1.096 30 40 CDEB C=C(C)CN(C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1 50274667 DWTPUTMCLCIJQF-NSHDSACASA-N 268.382 1.903 30 40 CDEB CN(CC(=O)NCC(F)(F)F)C(=O)c1cccc(C#N)c1 48318786 WXMLHRBDNMHIKX-UHFFFAOYSA-N 299.252 1.309 30 40 CDEB C[C@@H](C/C(O)=N/S(=O)(=O)N1CCCC1)C1CC1 49135653 ANQUDRVDKXZIIF-VIFPVBQESA-N 260.359 1.720 30 40 CDEB N#CCOC(=O)c1cccc(I)c1 6078641 XRTOGFHTQSRLAO-UHFFFAOYSA-N 287.056 1.972 30 40 CDEB Cc1c(Cl)cccc1N/N=C1\C(=O)N(C)N=C1N 6008380 WPWSSEOYOPUTIO-DHDCSXOGSA-N 265.704 1.161 30 40 CDEB C=CCCOCC(=O)N(C)Cc1ccc(C(=O)NC)cc1 65612043 AUPOTJWABZAROF-UHFFFAOYSA-N 290.363 1.597 30 40 CDEB C=CCNC(=O)[C@@H]1CC(c2ccc(OC)c(OC)c2)=NO1 6738570 YRNAYLGMDZJJJQ-AWEZNQCLSA-N 290.319 1.499 30 40 CDEB N#Cc1cccc(CN2CCN(c3ncccn3)CC2)c1 19440776 VZJKMQKQYCBMSQ-UHFFFAOYSA-N 279.347 1.670 30 40 CDEB CCC(=O)Nc1c(C#N)c(C)nn1-c1nc(C)cc(C)n1 9306380 KQCVHANUPYFEKW-UHFFFAOYSA-N 284.323 1.808 30 40 CDEB C/C(=N\OCC(=O)N1CCC1)c1ccc2c(c1)OCO2 98054038 QWWBZMDNAPJKJO-XNTDXEJSSA-N 276.292 1.388 30 40 CDEB CCO[C@H](C)c1noc(CNc2nccnc2C#N)n1 78459174 KGFZPXXWENLILW-MRVPVSSYSA-N 274.284 1.441 30 40 CDEB Cc1c(CN[C@H]2c3ccccc3C[C@H]2O)cc(C#N)n1C 85333833 ROLWAWRVKQLBRD-SJORKVTESA-N 281.359 1.953 30 40 CDEB C#CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1 44330858 KJUGJNMRUURTGD-UHFFFAOYSA-N 259.696 1.889 30 40 CDEB CCc1ccc(CN(C)CC(=O)NCCC#N)cc1 48353553 AQVAXBHYOJKDPT-UHFFFAOYSA-N 259.353 1.711 30 40 CDEB CS(=O)(=O)CC1(CNc2ccc(C#N)cn2)CC1 96449471 VFOKOGXMCILKFX-UHFFFAOYSA-N 265.338 1.190 30 40 CDEB CCOC(=O)[C@@H]1CCCN(c2ncc(C#N)cn2)C1 96511730 UNZDSWXOOPILBC-LLVKDONJSA-N 260.297 1.128 30 40 CDEB Cc1ccc(OC[S@+](C)C(=S)NC#N)c([N+](=O)[O-])c1 604970830 ZLINHCFKJQFOKC-IBGZPJMESA-O 298.369 1.843 30 40 CDEB Cc1nnc(NCC(C)(C)N2CCOCC2)c(C#N)c1C 43532788 UGGMEMSBPLWORC-UHFFFAOYSA-N 289.383 1.488 30 40 CDEB Brc1ccccc1/C=N/n1cnnc1 229069 LSNVKRFOLTUYFY-WLRTZDKTSA-N 251.087 1.923 30 40 CDEB CCOC(=O)/C(=N/Nc1ccc(C)cc1)C(=O)C#N 1554503624 TWPZMRJMODFGFU-FOWTUZBSSA-N 259.265 1.419 30 40 CDEB C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)c1csnn1 1565549801 DKGGHRAIVFSSIF-NGZCFLSTSA-N 265.338 1.344 30 40 CDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2ccco2)C1 225799624 JJNYKRWHIDVJCO-SNVBAGLBSA-N 284.275 1.235 30 40 CDEB Cc1cc(NS(=O)(=O)c2ccc(C#N)cc2)no1 142031 ZUSUPWRCKCXIHC-UHFFFAOYSA-N 263.278 1.656 30 40 CDEB C=CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 36638848 JNWOWAYNNJOHJZ-UHFFFAOYSA-N 256.283 1.368 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cn[nH]c1 40512171 RZGPJKHKRBJFQW-UHFFFAOYSA-N 285.307 1.158 30 40 CDEB Cn1nccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21 20607176 LBNNCIZNKLLKLZ-CYBMUJFWSA-N 298.350 1.670 30 40 CDEB C#CCN(C(=O)c1sccc1C)[C@@H]1CCS(=O)(=O)C1 60560740 SQOROSPRPHJSNN-LLVKDONJSA-N 297.401 1.319 30 40 CDEB COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(Cl)cc1 103502901 UNWNJMCNLVDBHQ-SKDRFNHKSA-N 294.738 1.814 30 40 CDEB COC(=O)/C(=C\Nc1ccccc1[N+](=O)[O-])C(C)=O 101400308 NSCZFWZEFVUJNP-CLFYSBASSA-N 264.237 1.653 30 40 CDEB O=S(=O)(OCC12CCN(CC1)CC2)c1ccccc1 68604119 HFIDAXINQOOTSC-UHFFFAOYSA-N 281.377 1.878 30 40 CDEB C=CCc1cc(/C=N/N2CCN(C)CC2)cc(OC)c1O 57778043 ABFWYXXKOVWMOK-SFQUDFHCSA-N 289.379 1.711 30 40 CDEB CCCCn1nnnc1COc1ccccc1C#N 48345840 ZEWJXJWXKLEMKT-UHFFFAOYSA-N 257.297 1.924 30 40 CDEB N#Cc1ncn(CC(=O)Nc2cccc3ncccc23)n1 12852201 GRPCYRLDGFLULV-UHFFFAOYSA-N 278.275 1.337 30 40 CDEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1C1CC1 12979218 RRYASVVGQOMVRP-UHFFFAOYSA-N 269.308 1.786 30 40 CDEB N#Cc1ccccc1OCC(=O)N[C@H]1CCc2nccn2C1 65474369 RQILQCDYUYICRE-ZDUSSCGKSA-N 296.330 1.265 30 40 CDEB N#Cc1ccc(COC(=O)C[C@H]2CCS(=O)(=O)C2)cc1 6550945 XSTKNOLMKOUJHS-CYBMUJFWSA-N 293.344 1.426 30 40 CDEB CC(=O)N[C@@H](C(=O)Nc1cccc(C#N)c1)C(C)C 7265465 YSZJCIOATJPBOH-CYBMUJFWSA-N 259.309 1.657 30 40 CDEB C#Cc1cc(F)c(NC(=O)NC2(C(=O)OC)CC2)c(F)c1 96010610 SPIVULLGUBKTFX-UHFFFAOYSA-N 294.257 1.773 30 40 CDEB N#Cc1ccc(CN2CCCS(=O)(=O)CC2)cc1 71893655 SVDFFUOPYKWOTA-UHFFFAOYSA-N 264.350 1.179 30 40 CDEB CCOC(=O)[C@H](NCc1cc(C#N)n(C)c1C)C(C)C 97117346 FYZIVVYUMDWRJJ-CQSZACIVSA-N 277.368 1.883 30 40 CDEB N#Cc1cccc(NC(=O)Cn2cccc2C=O)c1 72331926 KIYMZJCTQQTRNG-UHFFFAOYSA-N 253.261 1.811 30 40 CDEB N#C[C@@H]1CCC[C@@H]1NC(=O)c1cccc([N+](=O)[O-])c1N 95408029 LEUNFRBICAWSMB-WPRPVWTQSA-N 274.280 1.599 30 40 CDEB C#CC[C@@H](NC(=O)Nc1ccc(CC)c(F)c1)C(N)=O 95942695 AJXQAZXMOJPQKU-GFCCVEGCSA-N 277.299 1.387 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225671766 ACNCHYRPBVDAHZ-UHFFFAOYSA-N 284.362 1.064 30 40 CDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccco2)C1 225799645 JJNYKRWHIDVJCO-JTQLQIEISA-N 284.275 1.235 30 40 CDEB CC1(C)OB(c2coc(C3OCCO3)c2)OC1(C)C 196263630 MDFFWBWUDSHUIO-UHFFFAOYSA-N 266.102 1.624 30 40 CDEB CC(C)Cn1cc(C#Cc2cnn(C)c2)c(C(=O)O)n1 96525719 OFMHMGOCBPSKPH-UHFFFAOYSA-N 272.308 1.371 30 40 CDEB C#CCNC(=O)[C@@H](C)Nc1ccc(OC)c(Cl)c1 20365776 UMJUHVYBPWZXQG-SECBINFHSA-N 266.728 1.898 30 40 CDEB Cc1nc(CNC(=O)Nc2cccc(C#N)c2)n[nH]1 79358790 GPVHNQGAAYPMSQ-UHFFFAOYSA-N 256.269 1.307 30 40 CDEB Cc1nnc(SCC(=O)O)n1/N=C/c1ccccc1 6223712 KTWMIRNVAZMOQF-NTUHNPAUSA-N 276.321 1.645 30 40 CDEB Cc1nc(C#N)c(C#N)n1Cc1nnsc1Cl 155235517 SHQYTMYVZCLFMG-UHFFFAOYSA-N 264.701 1.488 30 40 CDEB CC(C)N1CCN(CC(=O)N[C@](C)(C#N)C(C)C)CC1 28973414 WRMBSDYPQJMQLZ-OAHLLOKOSA-N 280.416 1.067 30 40 CDEB CC(C)[C@@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3168794 MQRBTEXTXJWNHF-GDBMZVCRSA-N 275.348 1.488 30 40 CDEB CCc1ccc(C(=O)[C@H](C#N)C(=O)N[C@@H](C)COC)cc1 103502997 UPMUDCIKBGBFNI-FZMZJTMJSA-N 288.347 1.723 30 40 CDEB C#CCNC(=O)c1cc(C)cc(Br)c1O 47816097 PYQPAOZSGXMBGM-UHFFFAOYSA-N 268.110 1.826 30 40 CDEB O=C1CSC(=S)N1/N=C/c1ccc2c(c1)OCCO2 3252560 SOTLYXYHEFGMCR-AWNIVKPZSA-N 294.357 1.652 30 40 CDEB CCOc1cc(/C=N\N=C(/S)NC)cc([N+](=O)[O-])c1O 36046586 LQIKUNSBCAMEBB-MLPAPPSSSA-N 298.324 1.538 30 40 CDEB N#Cc1ccc(NC2CCN(C(=O)C3CC3)CC2)nc1 36394866 ICBYDQSUBBUNQK-UHFFFAOYSA-N 270.336 1.766 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccncc1 17585593 AMGWQEWRNKJQJW-UHFFFAOYSA-N 296.330 1.830 30 40 CDEB C#CCN(C(=O)c1c[nH]c2c(cnn2C)c1=O)C1CCCC1 96004568 IKQYSSCPZRJQHW-UHFFFAOYSA-N 298.346 1.280 30 40 CDEB C[C@H](C#N)CNC(=O)/C=C/c1ccccc1[N+](=O)[O-] 71893481 KPLXTLXTDSQWHS-VQCYPWCPSA-N 259.265 1.884 30 40 CDEB N/C(=N/[C@@H]1CCN(CC(F)(F)F)C1)N1CCCCC1 72272537 LHPYXJJYXYNXGT-SNVBAGLBSA-N 278.322 1.424 30 40 CDEB N#Cc1cnn(C(=O)[C@H]2COc3ccccc32)c1N 78939264 DJHZGINWQILBHP-JTQLQIEISA-N 254.249 1.153 30 40 CDEB CCO[C@@H]1C[C@H](NC(=O)C2(C#N)CCCCC2)[C@@H]1OC 95942090 PQBVFZMEXNPWAS-XQQFMLRXSA-N 280.368 1.769 30 40 CDEB CC(C)(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 170026653 PNMFHYUSKGBAAH-UHFFFAOYSA-N 263.146 1.608 30 40 CDEB in-vitro C=CCNC(=O)C(=O)Nc1ccc(C(=O)OCC)cc1 48490778 DUBBIJKZDKAMCJ-UHFFFAOYSA-N 276.292 1.104 30 40 CDEB C[C@@H](C/N=C(/N)N1CCOCC1)Oc1ccc(F)cc1 225455647 LBLGNLVOYVKPFQ-NSHDSACASA-N 281.331 1.240 30 40 CDEB CC/N=C/c1c(NCC)nc2ccc(C)cn2c1=O 96517688 IOGYFNAFOBDVID-OVCLIPMQSA-N 258.325 1.874 30 40 CDEB C[C@H]1Cc2ccccc2N1C(=O)Cn1cnc(C#N)n1 14143024 JXAGMXQQEHBWSO-JTQLQIEISA-N 267.292 1.128 30 40 CDEB Cc1c(F)cccc1S(=O)(=O)NC1(C#N)CC1 89540460 JVEOKLINLADUGA-UHFFFAOYSA-N 254.286 1.469 30 40 CDEB C=CCC[C@@H](C)N1CCN(CC(=O)NC2CC2)CC1 91506601 NCCGGJVRUAGGNB-CYBMUJFWSA-N 265.401 1.237 30 40 CDEB C[C@](O)(CNC(=O)c1ccc(C#N)cc1)Cc1ccco1 206612322 OXXIVZYQHOTQCT-MRXNPFEDSA-N 284.315 1.875 30 40 CDEB C/C(=N\N=C1/NC(=O)C[C@H](C(=O)O)S1)c1cccs1 4524632 KTCLSQQHLVLHNU-VVESDKHQSA-N 297.361 1.534 30 40 CDEB O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNCCO 100424146 AVLNLWIBCBKMKQ-UHFFFAOYSA-N 293.750 1.821 30 40 CDEB Cc1cc(N(CCC#N)S(C)(=O)=O)ccc1C=O 1625369 UBQMUNBMQLEESX-UHFFFAOYSA-N 266.322 1.487 30 40 CDEB N#Cc1c(OCC(N)=O)nc(-c2ccco2)c2c1CCC2 12324745 LSNMSIZZIJFAGA-UHFFFAOYSA-N 283.287 1.566 30 40 CDEB C=CCN(CC=C)C(=O)c1ccc2c(c1)nnn2C 103747085 UMRXBOVTLKSVHV-UHFFFAOYSA-N 256.309 1.783 30 40 CDEB C/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1 12463107 LRCXRVFZJWZVIS-SNVBAGLBSA-N 277.349 1.541 30 40 CDEB 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CCc1n[nH]c(=S)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 24037297 SLTYPVVVPGVIPX-WUXMJOGZSA-N 293.308 1.999 30 40 CDEB CC#CCN1CCO[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C1 110684398 GUUMRECSKVKHAR-QWHCGFSZSA-N 282.384 1.624 30 40 CDEB C=CCn1c(C)nnc1S[C@@H]1CCCCNC1=O 9756228 VPQNISYRBGPRIF-SNVBAGLBSA-N 266.370 1.533 30 40 CDEB CC(C)(C)c1cnc(Cn2cnc(C#N)c2C#N)o1 97379921 VBVRCZATVADWDU-UHFFFAOYSA-N 255.281 1.960 30 40 CDEB Cc1ccc(C#N)c(N2CCN(C[C@@H]3CCOC3)CC2)n1 179792556 GGGHXAWKXUWZPT-AWEZNQCLSA-N 286.379 1.420 30 40 CDEB CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CC#N 95939322 VCRGFGNZLQEYBM-UHFFFAOYSA-N 283.309 1.301 30 40 CDEB CC(=O)/C(=C\N(C)C)c1nnnn1-c1ccccc1 34965998 AWTSMKWPFLGGPC-FMIVXFBMSA-N 257.297 1.154 30 40 CDEB C=CCNC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1 76939179 GGJNTCQQSKGCBC-UHFFFAOYSA-N 289.303 1.528 30 40 CDEB CNC(=NCC[C@H]1CCCN(C(=O)OC(C)(C)C)C1)NC 195530062 WQOYEVOAEHMMBN-GFCCVEGCSA-N 298.431 1.818 30 40 CDEB C=CCNc1nn(-c2ccc(F)cc2)nc1C(=O)O 256047321 LWUKUHWEMFGJAK-UHFFFAOYSA-N 262.244 1.703 30 40 CDEB CCN(/C(N)=N/c1nc(C)cc(=O)[nH]1)c1ccccc1 16991939 QZMIWABOFUYOQE-UHFFFAOYSA-N 271.324 1.551 30 40 CDEB N#Cc1c(N)nc(N)nc1Nc1ccc(Cl)cc1 1590456 ODJSJQLIPYLGTJ-UHFFFAOYSA-N 260.688 1.910 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1cnc(-c2cccs2)s1 100752482 UVMCNZLAAAYVSM-ZETCQYMHSA-N 291.357 1.940 30 40 CDEB COc1ccc(OC)c(-c2ccc(C#N)c(=O)[nH]2)c1 31814377 MZZBVRRLQDWDGB-UHFFFAOYSA-N 256.261 1.931 30 40 CDEB C=CCNC(=O)CN1C(=O)[C@@H](C)Oc2ccccc21 4970620 XHGKZJHZLURVQJ-SNVBAGLBSA-N 260.293 1.103 30 40 CDEB Cc1cc(C)nc(NC(=S)N/N=C/c2ccccn2)n1 6484669 LLDWXQNDKZBKER-OVCLIPMQSA-N 286.364 1.809 30 40 CDEB CCOC(=O)C1=C(NCc2ccccc2)OCC1=O 102905091 KULFEJDLDHDYPK-UHFFFAOYSA-N 261.277 1.150 30 40 CDEB CC[C@H](C)NC(=O)CSc1nc(C)nc(C)c1C#N 24990193 PNPDEWFTXBRNII-QMMMGPOBSA-N 278.381 1.972 30 40 CDEB CN1CCN(CC#C[C@@](C)(O)[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 101134577 NMRATWUQSMHHTO-MWDXBVQZSA-N 274.408 1.200 30 40 CDEB COc1ccc(N/C(N)=N/Cc2ccnn2C)cc1 104171950 GKNRPQKZBUQAMP-UHFFFAOYSA-N 259.313 1.356 30 40 CDEB C#CCOc1ccc(CCNC(=O)NCC=C)cc1 58282835 SSCSITXVPHIMKW-UHFFFAOYSA-N 258.321 1.726 30 40 CDEB C[C@H](NC(=O)NCc1ccc(C#N)cc1)c1nncn1C 44968993 ARLRMNQLRFZAPO-JTQLQIEISA-N 284.323 1.247 30 40 CDEB Cc1ccc2c(c1)/C(=N/N1CCN(C)CC1)C(O)=N2 10303451 CGXWNOIIXHEQQO-UHFFFAOYSA-N 258.325 1.548 30 40 CDEB CO/N=C\NC(=O)c1cc(C(=O)c2ccccc2F)c[nH]1 5209528 SMFQQIYLOMSECS-UHFFFAOYSA-N 289.266 1.704 30 40 CDEB C=CCN1C(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2C1=O 8941494 VRPITMMRLZVINZ-JTQLQIEISA-N 286.331 1.997 30 40 CDEB CC(C)N(CC(=O)N[C@@](C)(C#N)C1CC1)C1CCOCC1 77323422 CPGMWOKRUWXUIC-INIZCTEOSA-N 293.411 1.684 30 40 CDEB C/N=C(/NCCCN(C)C(C)C)NCc1ccco1 95349750 CGXYJSGZAHOQOV-UHFFFAOYSA-N 266.389 1.675 30 40 CDEB C=CCO[C@H](C)C(=O)N[C@H]1CCc2nc(C)cn2C1 72279047 YEYWXOWUNXVCAZ-NEPJUHHUSA-N 263.341 1.214 30 40 CDEB CCN(CC)S(=O)(=O)/N=C(\O)c1cccc(CC#N)c1 78984740 VXNMIXVKUNLWMO-UHFFFAOYSA-N 295.364 1.644 30 40 CDEB Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(C#N)C(=O)O)cc1 217985480 JYJWTVQPCDCLRM-CMPLNLGQSA-N 265.290 1.136 30 40 CDEB CC(=O)N1CCC(C(=O)O[C@@H]2CCCC[C@@H]2C#N)CC1 78612075 UQFHFNPMECJBKJ-ZIAGYGMSSA-N 278.352 1.870 30 40 CDEB CCNC(=NC[C@H]1COC2(CCCC2)O1)NCC 97230609 DUNJAHJNUWRNES-NSHDSACASA-N 255.362 1.247 30 40 CDEB Cc1cc2c(c(C#N)c1C)NC(=O)[C@H](CC(=O)O)C2=O 5811006 GJRXXLZIFCPFTM-SECBINFHSA-N 272.260 1.401 30 40 CDEB N#Cc1cccc(CN2CCO[C@@H](C(=O)NC3CC3)C2)c1 1889091547 YAMYVEGWPDXRGO-OAHLLOKOSA-N 285.347 1.038 30 40 CDEB N#Cc1cccc(C(=O)NCCc2cccnc2)c1 23874544 BCFTUFIHOQKIIR-UHFFFAOYSA-N 251.289 1.926 30 40 CDEB N#Cc1ccc(-c2ccncc2)nc1SCC(N)=O 76099 ZNDWHACWZMZLNE-UHFFFAOYSA-N 270.317 1.593 30 40 CDEB CN1C(=O)/C(=C2/NC(=S)SC2=O)c2ccccc21 101409367 VQBLBJBCXZIXTI-CMDGGOBGSA-N 276.342 1.522 30 40 CDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1ccccc1 103502930 WISXCADVAANQER-CMPLNLGQSA-N 260.293 1.160 30 40 CDEB CO[C@H]1C/C(=N/O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 100029027 ZVPSUEFQWUNIMY-DIVQQTEPSA-N 279.292 1.692 30 40 CDEB C#CCNC(=O)[C@@H](C)N1C(=C)c2ccccc2C1=O 26261194 XQCMHXSHWFIWRX-LLVKDONJSA-N 254.289 1.251 30 40 CDEB Cc1cc(C(=O)N(CC#N)CC#N)c2c(C)nn(C)c2n1 58186147 FMBAADKGJKHGJX-UHFFFAOYSA-N 282.307 1.075 30 40 CDEB COCCCNC(=O)Cn1c(C)c(C#N)c2ccccc21 2382603 RYFILARQJWTFQZ-UHFFFAOYSA-N 285.347 1.974 30 40 CDEB COC(=O)N1CCN(c2ccc(C#N)cc2F)CC1 78393900 TXZIEQQWVGOPJV-UHFFFAOYSA-N 263.272 1.586 30 40 CDEB CC(C)[C@H]1NC(=O)N(Cc2ccc(C#N)cc2)C1=O 14114301 DFNQNXGYBVFCGZ-GFCCVEGCSA-N 257.293 1.635 30 40 CDEB N#Cc1ccc(N2CCC(N3CCNC3=O)CC2)c(F)c1 71184878 KIRPHTGVKLCRLW-UHFFFAOYSA-N 288.326 1.691 30 40 CDEB Cc1nn(Cc2cccc(C#N)c2)c(=O)c(C#N)c1C 7384835 ITOIYRGARUWPEO-UHFFFAOYSA-N 264.288 1.652 30 40 CDEB C#CCNC(=O)N(C[C@@H]1CCCO1)C1CCCC1 96454985 VIHHFLPBMCPQDN-ZDUSSCGKSA-N 250.342 1.753 30 40 CDEB CC/N=C(/NCCCOC[C@@H]1CCCO1)N[C@H](C)CC 71804071 JUUATALPOIKBBM-KGLIPLIRSA-N 285.432 1.926 30 40 CDEB Cc1nc2n(n1)C[C@H](Nc1ncccc1C#N)CC2 72288428 YUHAOWIAFITQSK-LLVKDONJSA-N 254.297 1.280 30 40 CDEB CCc1n[nH]c(=N/N=C/c2ccc(Cl)cc2Cl)n1N 408720439 OYSUTKZEAPKCBU-GIDUJCDVSA-N 299.165 1.729 30 40 CDEB C=C(C)CN1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 79035348 LAJADQANQOPFTF-KRWDZBQOSA-N 299.418 1.986 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2 46089310 VKWHDIAGVSNCNP-UHFFFAOYSA-N 296.348 1.260 30 40 CDEB C=CCCS(=O)(=O)Nc1cc(CO)ccc1C 95428139 QYVUMYVHHVNUDV-UHFFFAOYSA-N 255.339 1.805 30 40 CDEB C=CCCNC(=S)NC(=O)c1ccccc1[N+](=O)[O-] 5494978 AOJDXDBHIWVRIH-UHFFFAOYSA-N 279.321 1.775 30 40 CDEB N#Cc1ccc(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100952361 UEKSMFCTGXABKK-AJNGGQMLSA-N 278.311 1.865 30 40 CDEB C/N=C(/N)N1CCN(c2cccc(Cl)c2)CC1 52018363 RCMAHGDMKOXRJO-UHFFFAOYSA-N 252.749 1.407 30 40 CDEB O=C1CCC(=O)N1OC(=O)C12CC3CC(CC(C3)C1)C2 100362699 DVQMEKRCORHRIL-UHFFFAOYSA-N 277.320 1.810 30 40 CDEB N#CCOC(=O)C(O)(c1ccccc1)c1ccccc1 3555672 QYAAMJHPQGGESQ-UHFFFAOYSA-N 267.284 1.989 30 40 CDEB CN(C[C@@H]1CCCN1c1cccnn1)c1ccc(C#N)cn1 69874609 FOZXBWNQKYFAES-AWEZNQCLSA-N 294.362 1.848 30 40 CDEB Cc1[nH]c2ccccc2c1/C=N/Nc1nncn1N 5531692 LNTDHZVWRAPERB-MKMNVTDBSA-N 255.285 1.228 30 40 CDEB N=C(N)NS(=O)(=O)c1ccc(/N=C/c2ccco2)cc1 4795784 CJWKWXURUGJIHR-OVCLIPMQSA-N 292.320 1.202 30 40 CDEB Cc1cc(S(=O)(=O)N2CCOC[C@H]2C#N)ccc1F 96428499 VWKNKSWPMWQGNM-SNVBAGLBSA-N 284.312 1.047 30 40 CDEB Cc1ccc(CN/C(N)=N/CCCN2CCOCC2)cc1 78752448 CQWQMHIGXRRYHG-UHFFFAOYSA-N 290.411 1.122 30 40 CDEB N#Cc1ccc(F)c(CN2CCn3ccnc3C2)c1 97201293 OVWOMKAYLNQWDW-UHFFFAOYSA-N 256.284 1.910 30 40 CDEB C#C[C@@H](C)OC(=O)c1cc(C(=O)OCC)cnc1C 95985827 PFWYVAJYRPWYEG-SECBINFHSA-N 261.277 1.745 30 40 CDEB C#CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1 409043318 DWXIPCRPKBCEGK-RAXLEYEMSA-N 286.356 1.728 30 40 CDEB C=C(C)CN1CCN(C(=O)c2cc(CCC)n[nH]2)CC1 72398273 MPPNHPDYWXWITN-UHFFFAOYSA-N 276.384 1.696 30 40 CDEB C=CCS(=O)(=O)c1ccc(OCC(=O)O)c(C)c1 218303371 LNDOCXJTNUTXOK-UHFFFAOYSA-N 270.306 1.418 30 40 CDEB COC(=O)[C@@H](c1cccc(C#N)c1)N1CCC(OC)CC1 83132930 XVRXGPRQDBHCAM-OAHLLOKOSA-N 288.347 1.883 30 40 CDEB C[C@H](NC(=O)Cn1cnc(C#N)c1C#N)c1ccc(F)cc1 97379969 XZUBXRFZKCZHAY-JTQLQIEISA-N 297.293 1.643 30 40 CDEB CN1CCc2c(cccc2B2OC(C)(C)C(C)(C)O2)C1 230829899 IBUCMPUBHCYHIB-UHFFFAOYSA-N 273.185 1.974 30 40 CDEB CCCNc1nn(-c2cccc(OC)c2)nc1C#N 256047904 PGMMRFXFPLXPFZ-UHFFFAOYSA-N 257.297 1.969 30 40 CDEB C[C@H](C#N)CN(C)C(=O)CCNC(=O)OC(C)(C)C 57309009 VLRATUQJBOVNTF-SNVBAGLBSA-N 269.345 1.519 30 40 CDEB CO/N=C(\C(=O)O)C1=NN=C(Nc2ccccc2)SC1 197677 UZWLVLNXOOFWOM-YBEGLDIGSA-N 292.320 1.644 30 40 CDEB C(=N/Nc1nncn1/N=C/c1ccco1)\c1ccco1 4565100 IFBKXPRBTVLHIR-KUADPSCUSA-N 270.252 1.792 30 40 CDEB COc1ccc(-n2nnnc2SCCC#N)cc1 2189308 OGQPLRUSBKMGTK-UHFFFAOYSA-N 261.310 1.677 30 40 CDEB CC[C@@H](C)N1CC(=O)C(c2nc(C)cs2)=C1N 3171563 WIUUXTXIOMMJFQ-MRVPVSSYSA-N 251.355 1.762 30 40 CDEB C#CC(CC)(CC)NC(=O)CSc1nnnn1C1CC1 12993448 PTULOWTWJMUXBY-UHFFFAOYSA-N 293.396 1.408 30 40 CDEB CCC[C@@H](NC(N)=O)C(=O)Nc1cccc(C#N)c1 49076636 OEJIDDVYCIRINS-LLVKDONJSA-N 260.297 1.334 30 40 CDEB CN1CCc2c(C#N)c(N3CCCC3)n3ncnc3c2C1 13690158 OXCINMOWTFJZOC-UHFFFAOYSA-N 282.351 1.189 30 40 CDEB C=CCCO[C@@H](C)C(=O)N1CCn2c(nnc2C(C)C)C1 69696761 QGNOKIODBJONLG-LBPRGKRZSA-N 292.383 1.725 30 40 CDEB C#CCNS(=O)(=O)c1ccc(Br)s1 8225241 HKEBHEWFIZCNSA-UHFFFAOYSA-N 280.168 1.422 30 40 CDEB C=CC/N=C(\NCc1ccco1)NC[C@@H]1CCCO1 65502926 TXUBBTLVVNZQNL-ZDUSSCGKSA-N 263.341 1.680 30 40 CDEB Nc1cc(Cl)nc(N/N=C/c2ccc(O)cc2O)n1 5511757 SRIOGYPENBGUOV-LHHJGKSTSA-N 279.687 1.569 30 40 CDEB COC(=O)N1CCC(NCc2ccc(C#N)cc2)CC1 67254537 YLWQOTDOBHOMGD-UHFFFAOYSA-N 273.336 1.879 30 40 CDEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)C2=COCC2)s1 83150418 XBEXJJOIQCCKIS-UHFFFAOYSA-N 288.350 1.709 30 40 CDEB Cc1ccc(S(=O)(=O)N2CCOC[C@H]2C#N)c(F)c1 96428507 XVOKESSLERBDPL-SNVBAGLBSA-N 284.312 1.047 30 40 CDEB Cc1ccn(CC(=O)N(C)Cc2ccco2)c(=O)c1C#N 97141214 INUWPZDYQJNOOE-UHFFFAOYSA-N 285.303 1.280 30 40 CDEB CCn1cnc(S(=O)(=O)Nc2ccc(C#N)cc2)c1 72309204 IIYFTWBATRSBLK-UHFFFAOYSA-N 276.321 1.575 30 40 CDEB CN(C1(C#N)CCC1)S(=O)(=O)c1cccc(C#N)c1 95939325 OZDMLSNMBHJNSD-UHFFFAOYSA-N 275.333 1.625 30 40 CDEB CCNC(=S)N/N=C/c1cc(C)n(CCOC)c1C 33787091 GYQDOODNUBAFQH-OQLLNIDSSA-N 282.413 1.569 30 40 CDEB COc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218066055 RKXMMDDJIQLZSE-RYUDHWBXSA-N 276.317 1.239 30 40 CDEB COCc1nn(Cc2ccc(F)cc2)c(N)c1C#N 225842536 VDMQUADGSGCVSW-UHFFFAOYSA-N 260.272 1.671 30 40 CDEB C=CCn1nc(-c2ccccc2)cc(C(=O)O)c1=O 225962458 BKIRKSIKBQOIBF-UHFFFAOYSA-N 256.261 1.795 30 40 CDEB C=CCN1CCC(NC(=O)c2cccc(C#N)c2)CC1 96182324 YWNIPKSIKFPUAR-UHFFFAOYSA-N 269.348 1.938 30 40 CDEB CCOC[C@]1(C#N)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O 252516773 WVEDPEDNPMUKOU-MGPQQGTHSA-N 279.361 1.743 30 40 CDEB Cc1c(NC(=O)NCC#CCO)cccc1[N+](=O)[O-] 585140430 DKBHJUSLHMJLTL-UHFFFAOYSA-N 263.253 1.020 30 40 CDEB C[C@@H](O)CN1CCC(CN(C)CCCC#N)CC1 69896974 MOZVPTBGYADIER-CYBMUJFWSA-N 253.390 1.315 30 40 CDEB CN(CCC#N)c1ccc(/C=C2\NC(=S)NC2=O)cc1 16188494 LDXQSOVNMVNINN-XFXZXTDPSA-N 286.360 1.382 30 40 CDEB C[C@@H](C/N=C(/N)Nc1ccccc1)N1CCOCC1 161495722 YVJVZRUXXJJEIJ-LBPRGKRZSA-N 262.357 1.134 30 40 CDEB Cc1cnc(C(=O)N(C)Cc2cccc(C#N)c2)cn1 32796573 DAWLKVWWRJUFSU-UHFFFAOYSA-N 266.304 1.929 30 40 CDEB N#Cc1ccc(Cl)cc1N1CCN2C(=O)NC[C@H]2C1 91756092 RCZLUEVCVBEMBL-NSHDSACASA-N 276.727 1.425 30 40 CDEB C[C@H]1C[C@@H]2CN(C(=O)Cc3ccc(C#N)cc3)C[C@@H]2O1 1565552672 SBHLWFCFKCJZJH-GLQYFDAESA-N 270.332 1.737 30 40 CDEB C=CCNC(=O)c1cc2cccc(OC)c2oc1=O 2707867 ZPWVGNSHLONORB-UHFFFAOYSA-N 259.261 1.717 30 40 CDEB O=C1CCCC(=O)C1=CN[C@@H](C(=O)O)c1ccccc1 20365689 MYDNCMLGFDRHBO-CQSZACIVSA-N 273.288 1.608 30 40 CDEB C=C(C)COC(=O)c1sc(S(N)(=O)=O)cc1C 58358971 XRKMVARDXBNPRZ-UHFFFAOYSA-N 275.351 1.437 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)COc1ccc(C(=O)O)cc1 13412687 PUMFGNWKHFUXST-HNNXBMFYSA-N 290.319 1.818 30 40 CDEB CC[C@](C)(O)C#CCOCOCC#C[C@](C)(O)CC 13511226 POJYGYITCXMBHZ-GASCZTMLSA-N 268.353 1.306 30 40 CDEB N#CCNC(=O)COc1cc([N+](=O)[O-])ccc1Cl 93307976 FNTJRQHLOMZLAF-UHFFFAOYSA-N 269.644 1.267 30 40 CDEB C#CC[C@H](NC(=O)Nc1cccc2ccccc12)C(N)=O 95467228 BOZQFYZWSPSSDJ-AWEZNQCLSA-N 281.315 1.839 30 40 CDEB C#CCN1CCN([C@@H](C)c2ccc(C(=O)OC)o2)CC1 89268694 ROUPNUWHQOTHFP-LBPRGKRZSA-N 276.336 1.378 30 40 CDEB CN(CC(=O)N/C(O)=N/C1CC1)Cc1cccc(C#N)c1 26325628 AGEQTXHHZGFEKY-UHFFFAOYSA-N 286.335 1.183 30 40 CDEB N#Cc1cccc(CN2CCC3(CC2)OCCO3)c1 31945958 LBXQCFVCZOHBMG-UHFFFAOYSA-N 258.321 1.897 30 40 CDEB O=C(N[C@@H]1c2ccsc2/C(=N/O)[C@H]1O)C(F)(F)F 38183507 XXPSPOTXMUYWET-YLWHLKLDSA-N 280.227 1.021 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)C=O 218462946 IMLPHWDQHQIESY-XQQFMLRXSA-N 297.763 1.949 30 40 CDEB CC[C@H](C)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O 191074759 MTNPBVNWAXFMTP-WFASDCNBSA-N 299.374 1.821 30 40 CDEB CCOC(=O)c1cn(C[C@@H](O)c2cccc(C#N)c2)nn1 80316391 UUUNOKRRTIZJSN-CYBMUJFWSA-N 286.291 1.060 30 40 CDEB CN1C[C@H](CO)CC12CN(Cc1ccccc1C#N)C2 585093838 IOKKPKVTWOXILQ-CYBMUJFWSA-N 271.364 1.057 30 40 CDEB O/N=C1\C[C@@H](c2ccco2)Cc2c1cnc1nncn21 72397474 XAEZCESHTSJUJT-AYRXURKISA-N 269.264 1.626 30 40 CDEB CCCCNC(=O)C[C@@H]1S/C(=N/CC)N(CC)C1=O 12377712 MVXUPXZUORBHGL-NJERVBSYSA-N 285.413 1.633 30 40 CDEB C[C@@H](C[S@@](C)=O)N(C)c1ccc([N+](=O)[O-])c(C#N)c1 252572450 ZJDCIQJVIRJVMS-ZRNGKTOUSA-N 281.337 1.670 30 40 CDEB CCCC(=O)C1=C(N[C@H](C)C(=O)O)CCCC1=O 100731393 RZWAREWVIBHMHE-MRVPVSSYSA-N 253.298 1.425 30 40 CDEB C=CCc1ccc(OCCOCCNCCN)c(OC)c1 22034186 UBJIBUMSOAOLNR-UHFFFAOYSA-N 294.395 1.367 30 40 CDEB COc1cc(/C=N/N2CCOCC2)cc(OC)c1OC 3253601 BIFNBCFUISAPJV-XNTDXEJSSA-N 280.324 1.379 30 40 CDEB NC(N)=N/N=C/c1ccc(N2CCCCC2)s1 57758762 RNMRORUYGNOFLX-RIYZIHGNSA-N 251.359 1.346 30 40 CDEB CC(C)CCN(CCC#N)C(=O)CN1CSCC1=O 69900742 VXYVTTFRJXJCCE-UHFFFAOYSA-N 283.397 1.308 30 40 CDEB C#CCOc1ccc(N(C)CC(=O)NC2CC2)cc1 70039591 GYOCCESOXHBDEB-UHFFFAOYSA-N 258.321 1.413 30 40 CDEB N#Cc1cnc(Nc2ccc3c(c2)OCO3)nc1N 19796929 QUKWGPYZEQLCGW-UHFFFAOYSA-N 255.237 1.403 30 40 CDEB C=C(C)CCOC(=O)C1CCN(C(=O)N(C)C)CC1 78949216 ORZLFPFNRMLMGO-UHFFFAOYSA-N 268.357 1.889 30 40 CDEB Cc1nc(C/C(N)=N/OCc2ccn(C)n2)cs1 95460322 YURJZONANBVMKW-UHFFFAOYSA-N 265.342 1.217 30 40 CDEB C=CCNC(=O)[C@H]1CCC(=O)N1Cc1ccc(C)o1 72241115 RDQZQDZLAMOPFE-GFCCVEGCSA-N 262.309 1.381 30 40 CDEB CN1CCO[C@H](C(=O)N(CCC#N)CCC(F)(F)F)C1 88219959 PYLNKQSHCWZVFY-JTQLQIEISA-N 293.289 1.012 30 40 CDEB C=C1CC[C@H](O)[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]12 257612195 WSGUEAHXLYQKIH-OBCWZRDOSA-N 264.321 1.676 30 40 CDEB biogenic,in-vitro CSc1cc(C)ccc1C/N=C(/N)N1CCOCC1 252509297 YKAXONIZOZRZOI-UHFFFAOYSA-N 279.409 1.864 30 40 CDEB Cn1c(NC(=O)CNc2ccc(C#N)cc2)nnc1C1CC1 585113401 ZICRDGGTKUYKTQ-UHFFFAOYSA-N 296.334 1.615 30 40 CDEB CC(=O)O[C@](C)(C#N)CC[C@](C)(C#N)OC(C)=O 17300532 YEENFPUSCLUKJW-TXEJJXNPSA-N 252.270 1.457 30 40 CDEB C[C@@H]1C/C(=C\C[C@@H](CC(N)=O)CC(=O)O)C(=O)[C@@H](C)C1 31158735 VUHCEJPYCQSKEW-PBVIGIQOSA-N 281.352 1.904 30 40 CDEB biogenic,in-vitro C#CCNC(=O)Nc1ccc(C)c(NC(=O)NCC#C)c1 10101667 YMOMQHQQFCMFIO-UHFFFAOYSA-N 284.319 1.504 30 40 CDEB C=C(C)O[C@H]1[C@@H](OC(C)=O)C=CO[C@@H]1CC(C)=O 5239354 DNBRIGCAUIWQDG-XQQFMLRXSA-N 254.282 1.729 30 40 CDEB CC(NCCc1c[nH]cn1)=C1C(=O)CC(C)(C)CC1=O 100432842 PWHIBJXJPBNZLZ-UHFFFAOYSA-N 275.352 1.774 30 40 CDEB N#Cc1c(N)nc2c(c1N)C[C@@H](COc1ccccc1)O2 20389694 FTXMOVCRRBRMPP-JTQLQIEISA-N 282.303 1.500 30 40 CDEB C#CCNC(=O)CN(C)CCCOc1ccc(F)cc1 40513788 YMWICOFFLOALBW-UHFFFAOYSA-N 278.327 1.276 30 40 CDEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1 4218549 ZQEBOWPRCWAPOI-UHFFFAOYSA-N 294.332 1.044 30 40 CDEB CCOC(=O)c1c(SC)c(C#N)c2n(c1=O)CCN2 101353566 ZPPOVVHXUNQACJ-UHFFFAOYSA-N 279.321 1.044 30 40 CDEB C/C(CC(=O)Nc1ccc(C)cc1)=N\NC(N)=S 6487183 QJAQWCKSIJWEKL-OQLLNIDSSA-N 264.354 1.533 30 40 CDEB C=C(C)CN1CCN(c2ccc(C(=O)OCC)cn2)CC1 46513885 HWVUGMNHNPYPTL-UHFFFAOYSA-N 289.379 1.956 30 40 CDEB CC[C@@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H]2C 102760333 MDEREIJXLWDTJX-KOVQTIFSSA-N 258.281 1.699 30 40 CDEB C[C@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCCCC1 57222923 RDEBVYWRZLBXNE-LBPRGKRZSA-N 285.347 1.689 30 40 CDEB C[C@@H](Cn1cccn1)NC(=O)[C@@H](C)Oc1ccc(C#N)cc1 24807930 VSZXFEMAIRJAHA-QWHCGFSZSA-N 298.346 1.727 30 40 CDEB C#Cc1cccc(NCC(=O)N2CCO[C@H](C)C2)c1 56395341 ZEAJHZOMHBADAS-GFCCVEGCSA-N 258.321 1.327 30 40 CDEB CN(CCNc1ccc(C#N)cc1[N+](=O)[O-])C1CC1 48290581 GGUCQPBQBGBWQW-UHFFFAOYSA-N 260.297 1.973 30 40 CDEB N#Cc1cccc(NCC(=O)NCC(F)(F)F)c1 36390614 AUZOZQNBKLKFHO-UHFFFAOYSA-N 257.215 1.649 30 40 CDEB Cn1cc(S(=O)(=O)/N=C(\O)CC2CCCC2)cn1 48520009 XSXTYQPMRUVWLK-UHFFFAOYSA-N 271.342 1.646 30 40 CDEB CC(=O)Nc1cccc(NC(=O)C[n+]2ccccc2C)c1 13141406 JRDCEESQSXGCTM-UHFFFAOYSA-O 284.339 1.880 30 40 CDEB CCCn1nc(C(=O)OCc2cccc(C#N)c2)ccc1=O 39573044 DMKMKFHANBDFJE-UHFFFAOYSA-N 297.314 1.882 30 40 CDEB C[C@@]1(c2ccc(F)cc2Cl)NC(=O)N(CC#N)C1=O 65536699 CBXKURPLGSUWAM-LBPRGKRZSA-N 281.674 1.770 30 40 CDEB Cc1cc(N2CCOCC2)nc([S+]2CCCC2)n1 4503832 FMWWKNDGNBVFAR-UHFFFAOYSA-N 266.390 1.393 30 40 CDEB N#Cc1cccnc1Sc1nc2ncccn2n1 14855550 LRBIGSCYFGXYQU-UHFFFAOYSA-N 254.278 1.542 30 40 CDEB C[C@H](c1ccncc1)N(C)CC(=O)N[C@@](C)(C#N)C1CC1 96485794 LOYHEKBOEQVJIP-WBMJQRKESA-N 286.379 1.883 30 40 CDEB C=CC/N=C(\NCCCN1CCOC1=O)N[C@H](C)CC 75583125 MRHBQIMPTWBYAJ-GFCCVEGCSA-N 282.388 1.348 30 40 CDEB CN(Cc1ccco1)C(=O)CN1CCSC[C@H]1C#N 95462690 DAUIBFUAFQXQEG-LLVKDONJSA-N 279.365 1.179 30 40 CDEB CCc1ccc(S(=O)(=O)/N=C2/C[C@H](C)ON2)s1 95996977 BLYIUMHGUVDLCF-ZETCQYMHSA-N 274.367 1.711 30 40 CDEB CC(C)Cn1c(SCC#N)nnc1N1CCOCC1 71801985 LRIKCWSNTQOKOC-UHFFFAOYSA-N 281.385 1.386 30 40 CDEB C[C@H]1OCC[C@@H]1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 130274446 IWGKVGPPJQXLQE-ABAIWWIYSA-N 286.331 1.573 30 40 CDEB C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2Cc1cnn(C)c1 96186251 MZDUWQBLENPAAU-KBPBESRZSA-N 274.368 1.171 30 40 CDEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)COC)C2 96050025 YMRCFFDKZBZEEJ-OAHLLOKOSA-N 280.368 1.193 30 40 CDEB CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(C)n1 206108068 RGCYMAHLRCYMJM-UHFFFAOYSA-N 276.145 1.648 30 40 CDEB N#Cc1ccsc1NC(=O)CNC[C@H]1CCCO1 6859450 KHTSXTNOYSCKMV-SNVBAGLBSA-N 265.338 1.327 30 40 CDEB CC[C@H](C)n1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21 92663 WMTHFQZHTFJROM-JTQLQIEISA-N 293.330 1.971 30 40 CDEB O=C1NC(=Nc2ccccc2)NC(=O)C1Cc1ccccc1 477462 VJEKCMVGHFMGJI-UHFFFAOYSA-N 293.326 1.779 30 40 CDEB CCCCCCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C 1596696 YCQXXCUCCCNDBJ-UHFFFAOYSA-N 292.383 1.484 30 40 CDEB CC[N+](CC)=C1S[C@@H]2CS(=O)(=O)C[C@]2(C)S1 2209405 ITVURUJOXQPFSE-SCZZXKLOSA-N 280.460 1.430 30 40 CDEB C=C[C@@H](C)NC(=S)NNc1ncc(Cl)cn1 3130130 GEYVVIUXERJWDG-ZCFIWIBFSA-N 257.750 1.496 30 40 CDEB C=CCn1cc(CN[C@@H](C)c2ncnn2CC)c(C)n1 55166352 FTWHWODVMBGCJI-LBPRGKRZSA-N 274.372 1.840 30 40 CDEB Cc1cc(NC(=O)NCCNc2ncccc2C#N)n(C)n1 44944967 PSEVPXCPZAUVKD-UHFFFAOYSA-N 299.338 1.229 30 40 CDEB CSC/C(O)=N/S(=O)(=O)c1ccc(C(C)=O)cc1 48472642 AVBANBBRLFYPAX-UHFFFAOYSA-N 287.362 1.897 30 40 CDEB COc1c2c(cc3c1[C@@H](C#CCCO)N(C)CC3)OCO2 20113312 NTJMFQCLOOGHPJ-GFCCVEGCSA-N 289.331 1.339 30 40 CDEB biogenic C=CCNC(=O)NCCc1ccn(-c2ccccc2)n1 69654650 WIHXKKAXPBEQBF-UHFFFAOYSA-N 270.336 1.900 30 40 CDEB C[C@H](CC#N)N1CCN(C[C@@H](O)c2ccccc2)CC1 69846864 CBYZNGGWVSGESJ-GDBMZVCRSA-N 273.380 1.640 30 40 CDEB C[C@@H]1C[C@@H]1C(=O)N1CCN(C(=O)C2(C#N)CCC2)CC1 72297605 CELJHPZNYYBPSN-NEPJUHHUSA-N 275.352 1.007 30 40 CDEB N#Cc1ccsc1C(=O)N[C@H]1CCCCC[C@@H]1C(N)=O 84618136 HMQLMNXLYZYZGJ-QWRGUYRKSA-N 291.376 1.784 30 40 CDEB C/N=C(\NC[C@@H](C)Cn1nc(C)cc1C)N[C@H](C)COC 75611956 VVPQBXHRRYDJGR-DGCLKSJQSA-N 295.431 1.336 30 40 CDEB CC(=O)C1=C(C)N(N)C(=S)N[C@H]1c1ccc([N+](=O)[O-])o1 33680181 FDWSIYQMYITYET-JTQLQIEISA-N 296.308 1.156 30 40 CDEB C=CCN1CCCN(C(=O)c2cc(Cl)n(C)n2)CC1 72252587 CMUYXYCFJJHQFI-UHFFFAOYSA-N 282.775 1.407 30 40 CDEB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218245442 SIIZQNFVMYNENJ-NWDGAFQWSA-N 260.318 1.539 30 40 CDEB C=CCn1c(C#N)cc(N)c1N1CCN(CC)CC1 225869694 BBLFYDPNWDOWSV-UHFFFAOYSA-N 259.357 1.270 30 40 CDEB C=C1C[C@H]2C(=O)O[C@H](C(Cl)(Cl)Cl)N2C1 97463433 QNTYUWZVXCEWPP-CAHLUQPWSA-N 256.516 1.870 30 40 CDEB Cc1cc([C@@H](C#N)C(=O)c2nccn2C)nc(C)n1 95455132 VIAJOGUIKNOSDN-SNVBAGLBSA-N 255.281 1.317 30 40 CDEB C=CCc1cc(C=O)cc(OC)c1OCC(=O)OC 5661110 RTZFZZLIZHHDAM-UHFFFAOYSA-N 264.277 1.788 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)/C=C/c1cccc(OC(C)C)c1 100752490 QITIRIOENCZQQQ-NPQIQWPPSA-N 286.331 1.942 30 40 CDEB N#Cc1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1N 4565905 BPLXWINNRVPJFC-UHFFFAOYSA-N 271.667 1.211 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@@]1(O)CCC(=O)[C@]21C 6488408 GEUJJEYGSRWXPC-QJTIQVHXSA-N 264.321 1.614 30 40 CDEB NC(=O)c1cccc(/N=C/c2cccc(O)c2O)c1 587407 DSHYBLJICFTBFQ-LZYBPNLTSA-N 256.261 1.947 30 40 CDEB N#C[C@H](C(=O)c1ccc(F)cc1)C(=O)N1CCCC1 103259606 IYMHVDSBMJLHGR-GFCCVEGCSA-N 260.268 1.771 30 40 CDEB N#C[C@@H]1COCCN1C(=O)c1ccc2c(c1)CCCC2 89800354 PVFZSXYJGQUZPU-OAHLLOKOSA-N 270.332 1.930 30 40 CDEB CCn1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)n1 17009235 WOPFVAJDCWARCU-CYBMUJFWSA-N 284.323 1.517 30 40 CDEB N#Cc1ccccc1OCCN1CCC[C@H]1Cn1cncn1 69738572 YDPMGYMQLYUUIV-HNNXBMFYSA-N 297.362 1.693 30 40 CDEB C#CCN1CCC(C(=O)NCCN2CCCC[C@@H]2C)CC1 65447574 INKOWLGOCSEYSR-HNNXBMFYSA-N 291.439 1.322 30 40 CDEB CC(C)(CNc1ccc(C#N)cn1)N1CCOCC1 65473023 SWADAPDNPVROAH-UHFFFAOYSA-N 260.341 1.476 30 40 CDEB Oc1ccc(/C=N/NC(=S)NC[C@@H]2CCCO2)c(O)c1 6685417 MGNXEXOTGFOUJW-BXRZMRDGSA-N 295.364 1.075 30 40 CDEB N#C[C@H](C(=O)CCn1cc([N+](=O)[O-])cn1)c1ccccn1 76020512 PRTJYVNLBVAJOP-NSHDSACASA-N 285.263 1.453 30 40 CDEB COCCN/C(=N\C1CC1)NCCc1cccs1 72271825 WJYYVAMCZNWZCD-UHFFFAOYSA-N 267.398 1.635 30 40 CDEB N#CCn1c(-c2cccc(C#N)c2)nc(C#N)c1C#N 72284418 KQHKTLGFDJPVEP-UHFFFAOYSA-N 258.244 1.689 30 40 CDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1cnn(CC)c1 89305853 KRRPJBCCMBTSNV-CYBMUJFWSA-N 277.368 1.794 30 40 CDEB N#Cc1csc(CNCCCN2CCC(O)CC2)c1 304680445 ZAIDBWOCZDUWCT-UHFFFAOYSA-N 279.409 1.556 30 40 CDEB C=CCNC(=O)N[C@@H]1CCCC[C@@H]1N1C(=O)CSC1=O 38680161 KWWQJTRCVCYJNG-ZJUUUORDSA-N 297.380 1.478 30 40 CDEB COCCC1(C/N=C(\N)N2CCOCC2)CCCCC1 187057565 VSYWEJNYNHEFGS-UHFFFAOYSA-N 283.416 1.620 30 40 CDEB C#CCN(c1nccs1)S(=O)(=O)c1ccccc1 79068267 QAILQFSEBYYEGX-UHFFFAOYSA-N 278.358 1.972 30 40 CDEB C=CCNC(=O)c1cc(NC(=O)c2cccs2)n(C)n1 40745916 IRNCBDQYNWIGHP-UHFFFAOYSA-N 290.348 1.650 30 40 CDEB CC#CCNC(=O)[C@H]1CCCC[C@H]1C(=O)NCC#CC 193355562 OHFWWEVZNHDFHQ-OKILXGFUSA-N 274.364 1.072 30 40 CDEB CCN1CCN(c2ccc(-n3cnnc3)cc2C#N)CC1 226279844 JFGCDIMKDMZAJV-UHFFFAOYSA-N 282.351 1.281 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1ccncc1 96055622 MTHNVOBEKJYQHO-UONOGXRCSA-N 257.337 1.443 30 40 CDEB N#Cc1c(C(F)(F)F)cccc1S(N)(=O)=O 396125453 IMBCBLLBPNMSNV-UHFFFAOYSA-N 250.201 1.224 30 40 CDEB C#CCNC(=O)CN1CCC([C@@H](O)c2ccccc2)CC1 42634890 YXFMGMZENLYWCV-KRWDZBQOSA-N 286.375 1.181 30 40 CDEB N#Cc1cc(N2CCC[C@H]2C(N)=O)nc2ccccc12 68772125 QNVIMXPNTPMNEJ-ZDUSSCGKSA-N 266.304 1.561 30 40 CDEB CCOC(=O)[C@H](Cc1ccc(C#N)cc1)NC(C)=O 19721222 OJBIOMVPDOMSEV-ZDUSSCGKSA-N 260.293 1.169 30 40 CDEB CC1=C2C=C(CO)[C@H](CO)CC[C@]2(C)CCC1=O 31166339 DPBOXKYWJVXMAW-XHDPSFHLSA-N 250.338 1.993 30 40 CDEB biogenic,in-vitro N#CCC[C@@H](C#N)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 100702667 DWLGCNMQPKFRMY-SDDRHHMPSA-N 257.293 1.381 30 40 CDEB CCc1ccccc1-n1ccn(CC#N)c(=O)c1=O 22723491 KHMZHSJTKLMYKB-UHFFFAOYSA-N 255.277 1.085 30 40 CDEB COC[C@@H](O)CN(C)c1ncc(C#N)cc1Cl 71908222 YWOPVFAOSPWFMD-VIFPVBQESA-N 255.705 1.050 30 40 CDEB C[C@H]1CCc2ccccc2N1CC(=O)NCCC#N 12636040 IAKMVGSZKPHDGH-LBPRGKRZSA-N 257.337 1.858 30 40 CDEB O=c1nc(N/N=C/c2ccccc2C(F)(F)F)cn[nH]1 3946752 YDQHUOQUQLZLKX-PJQLUOCWSA-N 283.213 1.630 30 40 CDEB CCC(C)(C)NC(=O)CO/N=C(/N)CN1CCCCCC1 65535641 CHFHKLPRBVMQOP-UHFFFAOYSA-N 298.431 1.456 30 40 CDEB CCc1nnc2n1C[C@H](CNc1ncccc1C#N)CC2 69565271 SKWHOXFRHPILIA-NSHDSACASA-N 282.351 1.782 30 40 CDEB CNC(=S)N/N=C/c1cc2c(cc1Cl)OCO2 5660008 NUNMRTBVYWFFAA-YIXHJXPBSA-N 271.729 1.497 30 40 CDEB Cc1cc(C)nc([C@@H](C#N)C(=O)c2cc(C)[nH]c(=O)c2)n1 96007972 NOXLKQZZYDAURZ-LBPRGKRZSA-N 282.303 1.580 30 40 CDEB N#Cc1ccccc1OCC(=O)Nc1ccnc2ccnn12 71888818 FAJSGLNQRHWFAQ-UHFFFAOYSA-N 293.286 1.618 30 40 CDEB CO[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1C#N 97020690 RNEUSPUYKRLWSE-CHWSQXEVSA-N 294.376 1.794 30 40 CDEB C=C(C)CN(C)c1cccc(S(N)(=O)=O)c1[N+](=O)[O-] 97115403 WSECHACOZZHIOW-UHFFFAOYSA-N 285.325 1.255 30 40 CDEB C=CCN1CC[C@H](N(Cc2noc(C3CC3)n2)C(C)=O)C1 84671343 DQOQRUAUZRASNQ-ZDUSSCGKSA-N 290.367 1.556 30 40 CDEB N#Cc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1 225576342 OOCJCPCIUYOTMO-UHFFFAOYSA-N 299.315 1.402 30 40 CDEB COc1cc2c(cc1OC)CN(c1nccnc1C#N)CC2 263742405 DMXBQBFZALGLSI-UHFFFAOYSA-N 296.330 1.928 30 40 CDEB C=CCNC(=O)COc1ccn(-c2ccccc2)n1 226853625 FEHZTPMRTKADQO-UHFFFAOYSA-N 257.293 1.553 30 40 CDEB C[C@H](C/N=C(/N)N1CCCCCC1)Cn1cccn1 97228093 YAQUPJODVZPXQD-CYBMUJFWSA-N 263.389 1.710 30 40 CDEB C=CCO[C@@H]1C[C@H]2CN(Cc3ccco3)CCN2C1 96054958 IJHRGMSNRSJXGD-DZGCQCFKSA-N 262.353 1.741 30 40 CDEB N#CCC[C@H](C#N)CN1CCN(Cc2ccncc2)CC1 96489108 VOSMEZUKOTVRHI-MRXNPFEDSA-N 283.379 1.643 30 40 CDEB N#C[C@@H](C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCOCC1 106773422 FRZYAEYJFYKQQS-XUXIUFHCSA-N 290.363 1.380 30 40 CDEB CC[C@@H](CC#N)NC(=O)Nc1ccc(-n2cnnn2)cc1 97163230 CHMWZCGLRPYIPQ-JTQLQIEISA-N 285.311 1.476 30 40 CDEB Cc1ccc(C2[C@@H](C#N)C(=O)NC(=O)[C@H]2C#N)cc1 17124903 XXYHTKJFRIWLAE-FOSCPWQOSA-N 253.261 1.015 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CC1(O)CCC1 1565550110 PTGHNZSFOUOEIB-GZBFAFLISA-N 295.379 1.253 30 40 CDEB Cc1c(C=O)c(=O)n2c([nH]c3ccccc32)c1C#N 100091494 IBNZIZFQROKZIY-UHFFFAOYSA-N 251.245 1.773 30 40 CDEB in-vitro C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)C=CC(=O)[C@@]3(C)O[C@]231 4984545 GTDIWCITYRGAKM-ARTPZAEPSA-N 262.305 1.631 30 40 CDEB C=CCNC(=O)c1nn(-c2ccccc2Cl)nc1CO 21149005 DBLJEWZBIKJRJI-UHFFFAOYSA-N 292.726 1.329 30 40 CDEB COc1ccc(Cl)cc1NC(=O)C/C(N)=N/O 12371138 ADWGUGBKTWHOLP-UHFFFAOYSA-N 257.677 1.424 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc[nH]1 100316693 IDVPYOMTLIJLIY-RNJZYUBASA-N 281.315 1.402 30 40 CDEB CN(C)c1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1 1766215 BQZOOATUEWMEPZ-UHFFFAOYSA-N 286.311 1.831 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)Cc1cn2ccsc2n1 57555506 KUSHUMDXCXTNGF-JTQLQIEISA-N 276.365 1.946 30 40 CDEB Cc1cc(NC(=O)NCc2ccc(C#N)cc2)n(C)n1 44944801 SPKPPKQFISMCPF-UHFFFAOYSA-N 269.308 1.922 30 40 CDEB C#CCN1CCN(c2cc(C)nc(C(C)C)n2)CC1 48368166 ULWTZUSRMGZDEX-UHFFFAOYSA-N 258.369 1.664 30 40 CDEB S=C(NC[C@@H]1CCCO1)N/N=C1/CCc2ccccc21 5166407 MZZMFKQLSHLNCO-SEQUMDBASA-N 289.404 1.980 30 40 CDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc[nH]1)[C@H]1C=C[C@H]2CC1 409145996 RFQOYNYNCKUTLF-DSWIDUSXSA-N 269.304 1.546 30 40 CDEB CC(=O)N(CCc1ccccc1)CC(=O)NC1(C#N)CC1 90631619 ITHAWDOOQNNBFM-UHFFFAOYSA-N 285.347 1.250 30 40 CDEB N#Cc1ccc(NCCc2n[nH]c(=O)[nH]2)cc1Cl 81007906 DSSAMLKRJSIHHB-UHFFFAOYSA-N 263.688 1.278 30 40 CDEB COC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(C)cc1 218246794 MRLMQYZJTOXQPH-MELADBBJSA-N 279.361 1.662 30 40 CDEB C#C[C@]1(O)CCCC[C@H]1NCCc1ccc(O)cc1 226097712 HJVMUTVVCWFASS-CVEARBPZSA-N 259.349 1.831 30 40 CDEB COCC[C@](C)(O)CNC(=O)c1cccc(C#N)c1 174879874 MPNRYXFBSGHJOJ-AWEZNQCLSA-N 262.309 1.076 30 40 CDEB CC(C)(C)[S@@](=O)CC/N=C(\N)N1CCCCCC1 195539993 OKKNSOXPGSMYTF-SFHVURJKSA-N 273.446 1.724 30 40 CDEB N#Cc1cccc(C(=O)NCCc2cncnc2)c1 225587398 WAMWNSTXMPWOOD-UHFFFAOYSA-N 252.277 1.321 30 40 CDEB C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O 238768670 CJLHTKGWEUGORV-ZVUGODGUSA-N 266.337 1.406 30 40 CDEB biogenic CC[S@](=O)[C@@H]1CCC[C@@H](Nc2cnc(C#N)cn2)C1 274705666 ROCQOTUZUSRQLD-WLCUFGOBSA-N 278.381 1.840 30 40 CDEB C=CCCS(=O)(=O)N[C@@H](C)CN1CCCCC1 97104198 MSOGBSBUPZXEPZ-LBPRGKRZSA-N 260.403 1.356 30 40 CDEB CO/N=C/c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1 4049809 SARALIBROBXNDE-GXDHUFHOSA-N 278.312 1.327 30 40 CDEB CCN1C(=O)C(=O)N(Cc2cn3ccccc3c2C#N)C1=O 40488841 SCKWXCFRWRQYDL-UHFFFAOYSA-N 296.286 1.122 30 40 CDEB Nc1ncnc(O)c1/N=C/c1ccc([N+](=O)[O-])cc1 100929699 IETRZNYLKRCGQO-WLRTZDKTSA-N 259.225 1.423 30 40 CDEB CCC1(c2ccccc2)[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 1588754 ILRPWOPPXDULGY-RYUDHWBXSA-N 267.288 1.270 30 40 CDEB CN(CC(=O)O)C1=C(Cl)C(=O)c2ccccc2C1=O 6663460 UJZPXCNHJNUGCU-UHFFFAOYSA-N 279.679 1.532 30 40 CDEB CCOC(=O)/C(C#N)=N/Nc1cccc([N+](=O)[O-])c1 493995 MFIVWVLGURGFJS-GXDHUFHOSA-N 262.225 1.449 30 40 CDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(F)cc1 103502898 UYIBPJAHDTZUKA-BXKDBHETSA-N 278.283 1.299 30 40 CDEB O=C(ON1C(=O)CCC1=O)c1cc2ccccc2o1 100362754 ITFSJLRAZHFDDQ-UHFFFAOYSA-N 259.217 1.654 30 40 CDEB CC[C@H](C)/N=C(/N)NCC(C)(C)N1CCCCC1 58326861 QGYYFUJEQGTNGP-LBPRGKRZSA-N 254.422 1.954 30 40 CDEB Cc1cc(/C=N/O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 13479807 FJUUHAMASJQFPR-OVCLIPMQSA-N 293.348 1.550 30 40 CDEB NC(=N\OCc1ccccc1)/C(N)=N/OCc1ccccc1 4016500 NRAARZCYKCVNQR-UHFFFAOYSA-N 298.346 1.964 30 40 CDEB CO/N=C/Nc1nc2nccc(-c3ccco3)n2n1 4041494 ITDDFHLBCJURRN-UHFFFAOYSA-N 258.241 1.386 30 40 CDEB Cc1ccc(S(=O)(=O)OC[C@@H](O)CN=[N+]=[N-])cc1 16698323 GSOZMIFQWCNBHZ-VIFPVBQESA-N 271.298 1.372 30 40 CDEB in-vitro CC(C)OC(=O)C/C(=N/NC(N)=S)C(F)(F)F 5243162 QTERFSBFOBPKNI-ACAGNQJTSA-N 271.264 1.080 30 40 CDEB Cc1ccc(S(=O)(=O)/N=C2\NC[C@@H](C)O2)cc1 6352390 QJUPGKZMNGQWQE-SECBINFHSA-N 254.311 1.048 30 40 CDEB CC(=O)N1NC(=N)/C(=N\Nc2ccc(C)cc2)C1=N 16948999 URNJZLWWLIXBCQ-GMHBSZJHSA-N 258.285 1.084 30 40 CDEB Cc1cc(=O)[nH]c(N/N=C/c2c(F)cccc2F)n1 18059114 WPHIOEFPIUAKRE-GIDUJCDVSA-N 264.235 1.803 30 40 CDEB C[C@H]1CN(CC(=O)Nc2ccccc2C#N)C[C@H](C)O1 19846741 JQJIEAVFZAEVRZ-RYUDHWBXSA-N 273.336 1.606 30 40 CDEB C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1CC#N 71897327 UQMZSDYPWVPORQ-QWRGUYRKSA-N 253.346 1.840 30 40 CDEB C=CCCS(=O)(=O)Nc1ccccc1C[S@](C)=O 95940930 SZCXQFQORICFTB-QGZVFWFLSA-N 287.406 1.883 30 40 CDEB C=CCCS(=O)(=O)NCc1nnc(C2CCC2)n1C 125792288 PLNAZZLUYGERQK-UHFFFAOYSA-N 284.385 1.078 30 40 CDEB C/N=C(/NC)NCc1ccc(Br)cc1 75607007 YQBHRUVHVGAKEZ-UHFFFAOYSA-N 256.147 1.744 30 40 CDEB C[C@H]1C[C@H](NC(=O)C(C)(C)C#N)C(=O)N1c1ccccc1 96425975 PGUCLIWECUUMSB-AAEUAGOBSA-N 285.347 1.846 30 40 CDEB CC1=CC(=O)C=C/C1=N\S(=O)(=O)c1ccccc1 15223350 YSOGAMINGPOTIC-BUHFOSPRSA-N 261.302 1.902 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1ccccc1 18086001 UEYCPMVOJGAVRP-LBPRGKRZSA-N 256.261 1.495 30 40 CDEB CC1(C)OB(c2cnccc2N2CCCC2)OC1(C)C 206103466 LJVJOEJFXGYMAV-UHFFFAOYSA-N 274.173 1.981 30 40 CDEB N#Cc1ccc(N[C@@H]2CCCN(c3ncccn3)C2)nc1 40555574 FOVUVUMSRZXCPN-CYBMUJFWSA-N 280.335 1.824 30 40 CDEB C[C@H]1CN(C(=O)COc2ccc(C#N)cc2)C[C@@H](C)O1 12604553 JTNVTZOXWTXYKS-TXEJJXNPSA-N 274.320 1.573 30 40 CDEB CN(C)C(=O)[C@@H]1CCCN1c1cccc(F)c1C#N 73109619 KATBPZMEXGDHTL-ZDUSSCGKSA-N 261.300 1.754 30 40 CDEB C=CCN[C@H](CC(=O)Nc1cc(C)ccc1O)C(=O)O 4939801 RZZWXHINVARHBF-LLVKDONJSA-N 278.308 1.258 30 40 CDEB Cc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1 522056 RDUGCHKUXDMIOK-UHFFFAOYSA-N 251.249 1.206 30 40 CDEB COc1ccc2c(c1)c(CCNC(C)=O)cn2C[C@@H]1CO1 294655 FSGBYEZGUHBDJI-CQSZACIVSA-N 288.347 1.727 30 40 CDEB biogenic COC(=O)Cn1c(C)nnc1-c1cccc(C#N)c1 71916032 DDAJFHBZWCTPNB-UHFFFAOYSA-N 256.265 1.298 30 40 CDEB COc1cc(/C=N/S(C)(=O)=O)cc(OC)c1OC 2890116 UVPGSYICHMXQLQ-KPKJPENVSA-N 273.310 1.091 30 40 CDEB COCCN1CCN(c2cccc(F)c2C#N)C[C@@H]1C 69740221 YVDRTUOZQLZRDK-LBPRGKRZSA-N 277.343 1.854 30 40 CDEB N#Cc1cccc(CN2Cc3ccccc3C[C@@H]2C(N)=O)c1 14124945 LKGKMSWTGTXECI-QGZVFWFLSA-N 291.354 1.970 30 40 CDEB N#Cc1ccc(F)c(CN2CCN(c3ncccn3)CC2)c1 24574519 IBNBCUIVUCIFGB-UHFFFAOYSA-N 297.337 1.810 30 40 CDEB C#CCNC(=O)NCC1(CN2CCOCC2)CCCCC1 81531457 CGYUBSKHYPRYGQ-UHFFFAOYSA-N 293.411 1.202 30 40 CDEB COc1ccsc1C(=O)N1CCOC[C@@H]1C#N 96449692 FLSVWXVXOLDKAS-QMMMGPOBSA-N 252.295 1.121 30 40 CDEB N/C(=N\C[C@@H]1COC2(CCCCC2)O1)N1CCCCC1 97033815 LGRDOPWBIOAVRY-CYBMUJFWSA-N 281.400 1.863 30 40 CDEB Cc1ccn(CC(=O)N2CCCCCC2)c(=O)c1C#N 97114932 RPUZFYXZLQSLQF-UHFFFAOYSA-N 273.336 1.431 30 40 CDEB C/C(=N/N1CCOCC1)c1ccc2c(c1)OCCCO2 95348633 LVRCDWOGIZFWAF-VBKFSLOCSA-N 276.336 1.904 30 40 CDEB N#C[C@H]1COCCN1C(=O)Cc1cccc(Cl)c1 98016474 RUTFPWUPUSCISS-LBPRGKRZSA-N 264.712 1.633 30 40 CDEB COc1cccc([C@H](O)C(=O)N[C@H](C#N)C(C)(C)C)c1 95979479 WFWIYQFSSDIQPI-OLZOCXBDSA-N 276.336 1.783 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(C#N)CO 218080025 OUNXBPCSWYILCM-MCIONIFRSA-N 295.360 1.098 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)C1(C#N)C#N 218019681 JQGUAXFDHNVIBF-RYUDHWBXSA-N 260.318 1.621 30 40 CDEB CCOC(=O)c1ccc(N2CCOCC2=O)cc1C#N 228959478 GPWBLMJJKGMEFH-UHFFFAOYSA-N 274.276 1.098 30 40 CDEB COCCN(CCCOc1ccc(C#N)cc1)CCOC 48334229 PAIWZTHSEITFBY-UHFFFAOYSA-N 292.379 1.922 30 40 CDEB N#Cc1ccc(CN[C@H]2c3ccccc3C[C@H]2O)o1 95409672 HCLNMVGSIXEOAX-CABCVRRESA-N 254.289 1.899 30 40 CDEB N#Cc1cccc(CS(=O)(=O)N(CCO)CC2CC2)c1 96483466 STXDZMKLRWJDGH-UHFFFAOYSA-N 294.376 1.092 30 40 CDEB NC(=O)/C(=N\O)c1nc(-c2ccc(F)cc2)cs1 110633319 WYJZMLZHEDHUFY-OQLLNIDSSA-N 265.269 1.613 30 40 CDEB CC#C[C@@](O)(C(=O)OC1CCN(C)CC1)C(C)C 5601258 DKHYPPULAXLVIE-AWEZNQCLSA-N 253.342 1.034 30 40 CDEB N/C(=N\c1nc(-c2ccccc2)cc(=O)[nH]1)N1CCCCC1 19819783 YSCRFEFEAZVEMX-UHFFFAOYSA-N 297.362 1.869 30 40 CDEB O=[N+]([O-])c1c(/N=C/c2ncccn2)ccc2c1OCO2 5605198 WLJGMTNNEQLARP-GIDUJCDVSA-N 272.220 1.864 30 40 CDEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 4156467 ZHTHMEIOCZWAJK-IOQCUFBNSA-N 264.284 1.870 30 40 CDEB N#C[C@H](C(=O)/C=C/c1ccco1)C(=O)N1CCSCC1 102759073 XRUDIRAELOIEPN-AAOUONPWSA-N 290.344 1.577 30 40 CDEB C=CCn1cnnc1SCC(=O)c1cccn1C 40462695 CPFDXPGEZCPWDF-UHFFFAOYSA-N 262.338 1.778 30 40 CDEB CCCC(=O)C1=C(N[C@@H](C)C(=O)O)CCCC1=O 100731390 RZWAREWVIBHMHE-QMMMGPOBSA-N 253.298 1.425 30 40 CDEB C=CCn1nnc(NC(=O)/C=C/c2ccc(OC)cc2)n1 10010795 YFBCRUGVOMHUHN-RMKNXTFCSA-N 285.307 1.520 30 40 CDEB CCOC(=O)C(=NNc1ccccc1F)C(=O)OCC 103550926 PZZKKNVAYBUXFI-UHFFFAOYSA-N 282.271 1.720 30 40 CDEB Cn1c(SCc2ccccc2C#N)nc2c(=O)[nH]cnc21 20427950 XRTKGYCXWCWEIQ-UHFFFAOYSA-N 297.343 1.821 30 40 CDEB CN(C(=O)CCNC(=O)c1ccoc1)C1(C#N)CCC1 58392273 BGJJSAVSJULSIE-UHFFFAOYSA-N 275.308 1.304 30 40 CDEB CN(Cc1nc2ccccc2c(=O)[nH]1)c1ccc(C#N)cn1 12860577 IJFOTKOMPJFSDU-UHFFFAOYSA-N 291.314 1.826 30 40 CDEB CCO[C@H](CC)/C(O)=N/S(=O)(=O)c1c(C)noc1C 49004047 WNVXVJWXCDNGJY-SECBINFHSA-N 290.341 1.752 30 40 CDEB C[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(F)cc1 14143656 FRRFQPILGNTLNT-VIFPVBQESA-N 273.271 1.166 30 40 CDEB N#Cc1c(N2CCOCC2)nc2c(c1C#N)CCCCC2 15109756 CDULBDARGXHJQL-UHFFFAOYSA-N 282.347 1.930 30 40 CDEB Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)C2CC2)n1 9306432 XWUJPMUMCALQHS-UHFFFAOYSA-N 296.334 1.808 30 40 CDEB N#Cc1ccc(CNCCNC(=O)c2ccc(O)cc2)cc1 71792630 JDTVBDVXONITDT-UHFFFAOYSA-N 295.342 1.783 30 40 CDEB CC[C@@H](C)N/C(N)=N/CCC(=O)NC1CCCC1 72280463 MXGSSIYVQDUZDP-SNVBAGLBSA-N 254.378 1.138 30 40 CDEB C=CCN1CCC(NC(=O)N(C)Cc2cnn(C)c2)CC1 72270223 WCRVJCKWBUOFEX-UHFFFAOYSA-N 291.399 1.212 30 40 CDEB C=C[C@@H](C)NC(=O)NCC1(C(=O)OC)CCCCC1 97086362 NQBXZTYCZIPRAN-LLVKDONJSA-N 268.357 1.984 30 40 CDEB C=CCOC1CCN(C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)CC1 84317685 LYGICGIAIFCZQO-LSDHHAIUSA-N 289.379 1.717 30 40 CDEB CCS[C@H]1CC[C@@]1(O)CNC(=O)C1(C#N)CCCC1 79001190 HWAPEYJMMRUNMQ-SMDDNHRTSA-N 282.409 1.833 30 40 CDEB CC/N=C(/NCc1ccn(C(C)C)n1)N[C@H]1C[C@@H]1C 95405812 QMCBUIMHKUXICN-AAEUAGOBSA-N 263.389 1.928 30 40 CDEB C=CCNS(=O)(=O)c1ccc(NCCC)c(C(=O)O)c1 217567006 RAIOPTITQVVVRN-UHFFFAOYSA-N 298.364 1.671 30 40 CDEB C=CC/N=C(/NCc1nc(C2CC2)no1)NC1CC=CC1 195564448 AALWPGCQWOVKEH-UHFFFAOYSA-N 287.367 1.887 30 40 CDEB Cc1cc(COC(=O)c2c[nH]c(C#N)c2)nc(C)n1 97375009 FOCUVODLBITVQD-UHFFFAOYSA-N 256.265 1.650 30 40 CDEB CCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2F)c1=O 96851402 BRLQFMRHMOMINN-QPEQYQDCSA-N 299.330 1.095 30 40 CDEB CC(=O)N[C@H](C(=O)Nc1ccc(C#N)cc1)C(C)C 12944789 QTMCICPGIPXUPP-ZDUSSCGKSA-N 259.309 1.657 30 40 CDEB CCOc1nc(OCC#N)nc(N2CCCCC2)n1 5673862 FWGRRRHRYCBHJN-UHFFFAOYSA-N 263.301 1.163 30 40 CDEB COc1cc(/C=N/Nc2nnn[nH]2)cc(Cl)c1O 5720139 VGHWKNVMKJZFAA-NYYWCZLTSA-N 268.664 1.013 30 40 CDEB C[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1cccc(C#N)c1 36397279 ZMMHADHQLLVHKF-ZWNOBZJWSA-N 271.320 1.659 30 40 CDEB C[C@@]1(c2ccc(F)cc2F)NC(=O)N(CC#N)C1=O 40538754 DLPJXADGQFZJGZ-LBPRGKRZSA-N 265.219 1.255 30 40 CDEB N#Cc1c(SCC(=O)O)nsc1SCC(=O)O 1737118 WBCLPYHLYGPFKH-UHFFFAOYSA-N 290.347 1.368 30 40 CDEB O=[S@]1OC[C@@H](COc2ccc(Br)cc2)O1 6221803 ISUBASKMPFSHFW-RFAUZJTJSA-N 293.138 1.822 30 40 CDEB C/C(=N/NC(N)=S)c1cc2ccc(O)cc2oc1=O 496326 JGGMVWOFVXGNGI-NSIKDUERSA-N 277.305 1.056 30 40 CDEB C[C@H]1c2cccn2CCN1CC(=O)N[C@@](C)(C#N)C1CC1 23706797 HSODEKJAEPDZCA-LRDDRELGSA-N 286.379 1.673 30 40 CDEB C=CCNC(=O)N[C@H](C)c1cccc(S(=O)(=O)NC)c1 67380808 WLISLXMCCXTRQR-SNVBAGLBSA-N 297.380 1.141 30 40 CDEB N#Cc1nccnc1N[C@H]1CCCC2(C1)OCCO2 96006336 IKEGUBSSBSJAGY-JTQLQIEISA-N 260.297 1.446 30 40 CDEB C=C[C@H](C)NC(=O)N[C@@H]1CCCN(c2cccnc2)C1=O 96010053 RIYYZSGUOYIAFH-WCQYABFASA-N 288.351 1.451 30 40 CDEB C=CCC[C@@H](O)CN1CCCC[C@@H](N2CCN(C)CC2)C1 95995345 QCOKWFIBDAPMRV-IAGOWNOFSA-N 295.471 1.415 30 40 CDEB C=CC/N=C(/NCC=C)NCCCCn1ccccc1=O 95948127 CRIDWRMJIYAADM-UHFFFAOYSA-N 288.395 1.536 30 40 CDEB COc1ncc(NCc2cc(C#N)cs2)cc1C(N)=O 95992367 FVBNUFKDDXKOCQ-UHFFFAOYSA-N 288.332 1.734 30 40 CDEB CC(C)Oc1ccc(CC/N=C(/N)N2CCOCC2)cc1 75127892 ORVYROJHPXTCOP-UHFFFAOYSA-N 291.395 1.663 30 40 CDEB CCCCCCCNC(=O)C(=O)NCCCOCC 408706644 BOYSQBMTPGQEHY-UHFFFAOYSA-N 272.389 1.616 30 40 CDEB CSc1ccc(/C=N\Nc2nnc(C)n2N)cc1 33765447 YSMVKGJRSQFPDL-QPEQYQDCSA-N 262.342 1.468 30 40 CDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccc(F)cc1 55227751 OPDIJHIQXWIEDQ-MRVWCRGKSA-N 298.277 1.014 30 40 CDEB N/C(Cn1ccc(=O)c2cc(Cl)ccc21)=N\O 78400825 NIYJDEVPYTWVPJ-UHFFFAOYSA-N 251.673 1.401 30 40 CDEB CCO[C@@H]1C[C@@H](N=C(N(C)C)N(C)C)C12CCOCC2 184644416 WKKMMQMWKCYNDF-CHWSQXEVSA-N 283.416 1.440 30 40 CDEB C=CCNC(=O)Cn1ccc(=O)c2cc(F)ccc21 225748159 IFFGGWQLBVGCEH-UHFFFAOYSA-N 260.268 1.443 30 40 CDEB C=CCNC(=O)[C@@H]1CC(=O)N(C)[C@H]1c1ccc(C)cc1 96181386 SJCSMJKAPKQVHY-HIFRSBDPSA-N 272.348 1.817 30 40 CDEB C=C[C@H](C)NC(=O)N1CCC[C@H](C2(C)OCCO2)C1 96502255 HLLRHZXUDPTKPG-RYUDHWBXSA-N 268.357 1.746 30 40 CDEB CC(C)Cn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21 100398366 YELKTKAMCGCJRL-UHFFFAOYSA-N 293.330 1.656 30 40 CDEB CC(C)c1nccc(N(C)CCCc2n[nH]c(N)c2C#N)n1 95389612 SVAOHJARONTPSG-UHFFFAOYSA-N 299.382 1.846 30 40 CDEB CCOC(=O)/C(=N/Nc1ccc(F)cc1)C(=O)C#N 1554503413 ISZJRQIKUMODBC-LFIBNONCSA-N 263.228 1.249 30 40 CDEB NC(=O)[C@]1(c2ccccn2)O[C@@H]1c1ccc(F)cc1 162520 SXXUZNQDFMJVOX-TZMCWYRMSA-N 258.252 1.673 30 40 CDEB CCOC(=O)N1CCN(c2ccc(C#N)cc2F)CC1 4217912 NMBJAUXAKATWOR-UHFFFAOYSA-N 277.299 1.976 30 40 CDEB C=CCN[C@@H](CC(=O)Nc1cccc(F)c1)C(=O)O 5258700 WWSIZINZLSEELU-NSHDSACASA-N 266.272 1.383 30 40 CDEB CC(C)C[C@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3168779 MRDHSEHRNNHARP-DOTOQJQBSA-N 289.375 1.878 30 40 CDEB COC[C@H](O)CNc1cc(C#N)cc([N+](=O)[O-])c1C 71910619 RCLSCHBCTIXLEX-SNVBAGLBSA-N 265.269 1.194 30 40 CDEB CCC[C@H](C#N)NC(=O)C1CCN(c2ncccn2)CC1 71924370 WWDOWBICYSSMOX-CYBMUJFWSA-N 287.367 1.501 30 40 CDEB CCCCCCCCNCCOCCOCCO 100070010 XWQKDPZFMJPQGR-UHFFFAOYSA-N 261.406 1.962 30 40 CDEB CCN(CC)c1ccc(/C=N\Nc2nnn[nH]2)c(O)c1 101898421 SPGVEFBNXXDCMT-JYRVWZFOSA-N 275.316 1.198 30 40 CDEB CN(Cc1cccc(C#N)c1)C(=O)Cn1cc([N+](=O)[O-])cn1 25105798 FDUKSMIIQXSTTL-UHFFFAOYSA-N 299.290 1.322 30 40 CDEB CCN(CCO)c1nc2c(c(C#N)c1C#N)CCCC2 35324055 RNHZJLSWSWVBHF-UHFFFAOYSA-N 270.336 1.522 30 40 CDEB CCN(Cc1ccc(C#N)cc1F)c1ccc2nnnn2n1 44976331 SPTGLRUUXJWJHT-UHFFFAOYSA-N 297.297 1.557 30 40 CDEB CN(C)S(=O)(=O)/N=C(\O)CCc1ccc(F)cc1 48869213 BVADLXBAGJGDNJ-UHFFFAOYSA-N 274.317 1.521 30 40 CDEB CC(C)C(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 15789290 FOXGTWHYJWILQG-UHFFFAOYSA-N 285.347 1.499 30 40 CDEB CN1CCN(C2CCN(Cc3ccccc3C#N)CC2)C1=O 75131422 LYBWNRPNJYYIOL-UHFFFAOYSA-N 298.390 1.890 30 40 CDEB C=CCNC(=O)c1ccccc1C(=O)N1CCCC1 60561314 CHXWUWFBFHSIKX-UHFFFAOYSA-N 258.321 1.838 30 40 CDEB Cc1cccc(Cc2c(N)cc(C#N)n2CC(N)=O)c1 225857388 SINSVGHTGQDFLN-UHFFFAOYSA-N 268.320 1.327 30 40 CDEB N#CCN1CCCn2cnc(COCc3ccco3)c2C1 96259986 PZMNTRGQVHTXOD-UHFFFAOYSA-N 286.335 1.922 30 40 CDEB COC(=O)[C@H](C=O)c1ccccc1Br 95828751 JNOIAVAGOKEKKQ-MRVPVSSYSA-N 257.083 1.905 30 40 CDEB C=C(C)CNC(=S)Nc1ccc2oc(=O)[nH]c2c1 44108354 IRIUDMZMIBMYMK-UHFFFAOYSA-N 263.322 1.984 30 40 CDEB C=CCn1cc(C(=O)N[C@@H](C)C(N)=O)c2ccccc21 57429575 YPVGGFQNHMIUNP-JTQLQIEISA-N 271.320 1.431 30 40 CDEB N/C(=N/OC(=O)C1CC1)c1cc(Cl)nc(Cl)c1 8552840 VBCPUXGFKJFNNT-UHFFFAOYSA-N 274.107 1.962 30 40 CDEB O=S1(=O)CC[C@H](/N=C\c2ccccc2Cl)C1 102681635 CTMWGJPCHIIGBY-BNDQCTAISA-N 257.742 1.946 30 40 CDEB N#Cc1ccc(N2CCC[C@@H]2Cn2cncn2)nc1 69601601 LXYKPXSCFVHKEY-GFCCVEGCSA-N 254.297 1.214 30 40 CDEB COc1ccc2c(c1)OC[C@@H](C(=O)N(C)CCC#N)C2 69664686 CJWPDGCQDSAAOF-LBPRGKRZSA-N 274.320 1.618 30 40 CDEB C=CCNc1nc(C(=O)O[C@@H]2C[C@H](C)OC2=O)cs1 25527089 ZHQORRLQUFARHB-IONNQARKSA-N 282.321 1.602 30 40 CDEB C[C@@H]1CC[C@@H]2O[C@@]23C(=O)[C@H]2O[C@@H]2[C@@H](C(C)(C)O)[C@]13C 104229613 ABWLHKNFYCKRCX-DSHHJMSFSA-N 266.337 1.297 30 40 CDEB C[C@@H](c1cccs1)N(C)CC(=O)NCCC#N 27555325 PDPDQSRLNRNUAH-JTQLQIEISA-N 251.355 1.771 30 40 CDEB C/N=C(/NCc1cc(C)no1)N1C[C@@H](C)O[C@H](C)C1 69814341 JJECBNDMNGPFLU-GHMZBOCLSA-N 266.345 1.168 30 40 CDEB O=C(NCc1cccnc1)/C(=N\O)c1ccccc1 18254784 JSPMCWULEIWYLR-LGMDPLHJSA-N 255.277 1.576 30 40 CDEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)NC1CC1 5403799 FVSIXJYBCFOWHI-MLPAPPSSSA-N 296.392 1.297 30 40 CDEB N#Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1 7059641 TZUUMQIVIVBVQJ-UHFFFAOYSA-N 273.317 1.432 30 40 CDEB N#Cc1ccccc1S(=O)(=O)N=c1cc[nH]cc1 19437111 LTWKECKUAPHOKP-UHFFFAOYSA-N 259.290 1.176 30 40 CDEB CCN1CCC[C@H]1CNC(=O)c1cccc(C#N)c1 19512510 VEUMFEPVHMKXAV-AWEZNQCLSA-N 257.337 1.772 30 40 CDEB CC(C)OCCCC(=O)N[C@]1(C#N)CCSC1 97085784 UACFCVDFYBUQHX-LBPRGKRZSA-N 256.371 1.707 30 40 CDEB N#Cc1ccc(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)cc1 75161436 XLNMDUOMDVNQJS-GFCCVEGCSA-N 269.304 1.051 30 40 CDEB C=CCNC(=O)COC(=O)c1ccc([N+](=O)[O-])c(C)c1 32797555 APIRSCWHQWRPCZ-UHFFFAOYSA-N 278.264 1.362 30 40 CDEB C=CCN(c1ccc(N)cc1C#N)S(=O)(=O)CC 223702308 SKEHRQOXKZUWIG-UHFFFAOYSA-N 265.338 1.483 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)N(C)C 96057841 LQSBUAOQCPDVQH-QJPTWQEYSA-N 254.330 1.102 30 40 CDEB Cc1cc(F)cc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)c1 97095817 SZBRBNDIAKHJCL-CYBMUJFWSA-N 298.339 1.437 30 40 CDEB CCOCCO[C@H](C)C(=O)NCC#Cc1ccccc1 58306277 CJFMFKAFDHUCQS-CQSZACIVSA-N 275.348 1.596 30 40 CDEB O=C(/C=N/OC[C@H]1CCOC1)Nc1ccc(F)cc1F 71922444 LJTYDHQIXMOQMS-SWEBQMAJSA-N 284.262 1.942 30 40 CDEB CC(=O)Oc1ccc2ccnc(/C=N/NC(N)=S)c2c1 5712418 ZOOWQQFJTZUUNP-FRKPEAEDSA-N 288.332 1.327 30 40 CDEB CCCCC(=O)N(O)[C@H]1CC(=O)N(c2ccccc2)C1=O 5180326 AANLCHFUPRZFDP-LBPRGKRZSA-N 290.319 1.727 30 40 CDEB C=C1C[C@@]2(CCS(=O)(=O)c3ccccc32)OC1=O 1865787 AHRMDTRMXQLGQT-CYBMUJFWSA-N 264.302 1.562 30 40 CDEB Cc1nnc(N2CCC[C@H]2Cn2cncn2)c(C#N)c1C 69629465 PRYGEKKCHFIKLE-LBPRGKRZSA-N 283.339 1.226 30 40 CDEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)cc1 4091717 QHTOHEONJBCKPN-CYBMUJFWSA-N 288.303 1.749 30 40 CDEB C=CCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccco1 4984143 YZSFGIKUQYGIEB-BENRWUELSA-N 285.303 1.681 30 40 CDEB NC(=S)N/N=C\c1ccc(Br)s1 8649414 YNGNVBDKJLKURJ-OQFOIZHKSA-N 264.173 1.678 30 40 CDEB C=C(C)CN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2C1=O 104380598 YJKOTPTWJBQOOB-GJZGRUSLSA-N 284.359 1.680 30 40 CDEB CCN1C(=O)[C@@H](C)[C@H]2C(C)=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 104276503 STZVUFVARQNHLJ-RWMBFGLXSA-N 293.330 1.496 30 40 CDEB Cn1nnnc1S[C@H]1CCC=CCC/C1=N/O 100965911 HGGODJOCXNUGGR-QEUYEYBCSA-N 253.331 1.631 30 40 CDEB C[C@@]12CN3C[C@](C)(C[N+](CC(=O)c4ccccc4)(C3)C1)C2=O 100509175 MAEAZVALRNSUSH-QZTJIDSGSA-N 299.394 1.568 30 40 CDEB Cc1c(CNc2cccnc2-n2cncn2)cc(C#N)n1C 119124830 HFEYVQIWZVFMRP-UHFFFAOYSA-N 293.334 1.793 30 40 CDEB CS(=O)(=O)Nc1sc2c(c1C#N)CCCC2 27925200 WVEUCUBYWHQUOG-UHFFFAOYSA-N 256.352 1.870 30 40 CDEB CSc1c(C#N)c(=O)[nH]c2sc(C#N)c(N)c12 6606684 ZXKXKBXVHXKPRF-UHFFFAOYSA-N 262.319 1.637 30 40 CDEB Cc1cc(C)c2c(c1)/C(=N\N1CCOCC1)C(O)=N2 14810527 ZVVOWQSLTXGPBT-UHFFFAOYSA-N 259.309 1.941 30 40 CDEB Cc1c(Cl)cccc1N/N=C1/C(=N)NN=C1N 4851917 GDHKQXACRKPSST-UHFFFAOYSA-N 250.693 1.269 30 40 CDEB CC(=O)N(CCC(=O)NC1(C#N)CCC1)Cc1ccccc1 71185858 NAQPENYLZCAHRL-UHFFFAOYSA-N 299.374 1.988 30 40 CDEB Cc1ccc(OCCC(=O)NC2(C#N)CCOCC2)cc1 72286080 BKHDXSLNLPNZHI-UHFFFAOYSA-N 288.347 1.953 30 40 CDEB CC[C@H](C)S(=O)(=O)/N=C(\O)Cc1c(C)noc1C 97107198 ZTXLCTCTYBLWON-ZETCQYMHSA-N 274.342 1.919 30 40 CDEB CC[C@@H](O)CCNC(=O)NCc1cccc(C#N)c1 95418918 BICFZGLEKVWURV-CYBMUJFWSA-N 261.325 1.518 30 40 CDEB CN(C)/C(N)=N/C(=O)c1cc(Cl)nc(Cl)c1 33374224 ONSSIMJINPLRLY-UHFFFAOYSA-N 261.112 1.405 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc2c(c1)OCO2 218151545 BIRPVFBPUHKLMN-TVYUQYBPSA-N 282.317 1.131 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C1(C#N)C#N 218317067 DMSOOTCJXPLFTR-MNOVXSKESA-N 280.736 1.884 30 40 CDEB C#CCNC(=O)N1CCC[C@H](CN2CCCCCC2)C1 78403070 VIKBGFFSZLHLSJ-OAHLLOKOSA-N 277.412 1.917 30 40 CDEB Cc1ccnc(N=C(O)[C@H]2CCc3nnn(C)c3C2)n1 329615901 LFEQMIAZGPDJJE-VIFPVBQESA-N 272.312 1.307 30 40 CDEB CCO[C@@H]1C[C@H](O)C12CCN(c1nccnc1C#N)CC2 95400799 SDSLURZFHZAAQP-QWHCGFSZSA-N 288.351 1.105 30 40 CDEB N#Cc1cnc(N2CCN(CCF)CC2)c(Cl)c1 575608022 XWEOQUFQWFGFDL-UHFFFAOYSA-N 268.723 1.698 30 40 CDEB CCOc1cc(C=Nn2cnnc2)cc([N+](=O)[O-])c1O 12197652 YWDRGZICUOYQMO-UHFFFAOYSA-N 277.240 1.173 30 40 CDEB CCCCCCCC[S@](=O)[C@H]1CS(=O)(=O)C[C@@H]1O 17595978 YUJXUOJYVMSVLP-NVGCLXPQSA-N 296.454 1.254 30 40 CDEB C=CCCS(=O)(=O)N1CCN(c2ncccc2F)CC1 90200286 DPCWEJMPQBYWKS-UHFFFAOYSA-N 299.371 1.249 30 40 CDEB CC(C)[C@H]1C(=O)NCCN1C(=O)Nc1cccc(C#N)c1 69814324 FJJYMQLNNVSYKT-ZDUSSCGKSA-N 286.335 1.547 30 40 CDEB C[C@@H]1CN/C(=C/C(=O)c2ccc(Cl)cc2)C(=O)N1 386564 QOSJJEOQEFBITG-JMUHATKESA-N 264.712 1.515 30 40 CDEB O=C1CCCC(=O)C1=NNc1ccc([N+](=O)[O-])cc1 109715423 FGMQGWDXSKDQIB-UHFFFAOYSA-N 261.237 1.685 30 40 CDEB N#Cc1ccc(O)c(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2O3)c1 102696015 LOSPIKAYCXRFBR-KWBADKCTSA-N 258.277 1.770 30 40 CDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1cccc(OC)c1 103502954 QAZHMFVJUODEHJ-GXFFZTMASA-N 290.319 1.169 30 40 CDEB C#CCNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 12745659 XYNQIICDAJZIHK-UHFFFAOYSA-N 266.341 1.383 30 40 CDEB N#Cc1cccc(C(=O)NC2CCN(C(=O)C3CC3)CC2)c1 13004899 AVBWKNCTIAZFHC-UHFFFAOYSA-N 297.358 1.689 30 40 CDEB O=c1c2ccccc2nc(N/N=C/c2cccc(O)c2)n1O 5093994 QFYWGPYGKSXAMT-CXUHLZMHSA-N 296.286 1.785 30 40 CDEB Fc1cccc(/C=N/n2[nH]nnc2=Nc2ccccc2)c1 408723811 QHZCZJBPGHVTRX-MHWRWJLKSA-N 282.282 1.860 30 40 CDEB C=CCNC(=O)CN(C)[C@H](C)c1cccc([N+](=O)[O-])c1 16695263 KYCIQVABRJPYOV-LLVKDONJSA-N 277.324 1.890 30 40 CDEB N/C(=N\OC(=O)c1ccccc1F)c1ccncc1 13785769 QSFZZHPOFXKGIN-UHFFFAOYSA-N 259.240 1.698 30 40 CDEB N#CCNC(=O)CSc1nc(-c2ccccc2)n[nH]1 65501588 CWUOSAJFMYPDIJ-UHFFFAOYSA-N 273.321 1.204 30 40 CDEB N#Cc1nccnc1NCCCN1CCCCCC1=O 72082112 PQKLEHHAAGYVMA-UHFFFAOYSA-N 273.340 1.553 30 40 CDEB N#Cc1cccc(CSc2nnc(O)[nH]c2=O)c1 71405402 IRBWBSYRPCHRMP-UHFFFAOYSA-N 260.278 1.034 30 40 CDEB C=CCN/C(=N/Cc1ccccc1)NCC(=O)NCCC 75583180 ICILTMGDHMQQKU-UHFFFAOYSA-N 288.395 1.434 30 40 CDEB CC(C)/C(N)=N/OCC(=O)N[C@@H]1CCCC[C@@H]1C 95941861 DYIUTIRLRWCUGF-WDEREUQCSA-N 255.362 1.626 30 40 CDEB C=CCCC(=O)N[C@H](C(N)=O)c1ccc(F)cc1 97380163 MPHNAHURZNMBAH-LBPRGKRZSA-N 250.273 1.435 30 40 CDEB N#Cc1c[nH]c(=Nc2cccc([C@H]3CCCN3)n2)s1 585291177 MPAGMIRZJSIEIJ-SNVBAGLBSA-N 271.349 2.000 30 40 CDEB C=CCNC(=O)Nc1cnc2ccc(OC)nc2c1O 12222668 XZDIKWDMQGRPQI-UHFFFAOYSA-N 274.280 1.652 30 40 CDEB C=CCCC(=O)NC[C@@H](O)c1ccc(-n2cccn2)cc1 1888864305 LQFPUCWXAFLKCB-OAHLLOKOSA-N 285.347 1.988 30 40 CDEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1 247637677 FJEUWOQZWLATLC-FDYHWXHSSA-N 266.256 1.001 30 40 CDEB O=C1CN(/N=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1 1567925 HPRIXHPEHLVITL-FRKPEAEDSA-N 287.250 1.971 30 40 CDEB N#Cc1cccc2c(/C=N/NC(N)=S)nccc12 6511549 JFOBRCYKELBDMI-FRKPEAEDSA-N 255.306 1.274 30 40 CDEB C=CCNC(=S)NCCc1ccc(OC)c(OC)c1 6847278 KUEVZSPQAVVXQJ-UHFFFAOYSA-N 280.393 1.896 30 40 CDEB COc1ccc(CCC(=O)ON2C(=O)CCC2=O)cc1 101648833 ZBTWSFHDZGKKEZ-UHFFFAOYSA-N 277.276 1.235 30 40 CDEB OC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100047180 OKBXLDZUHBWJBK-UHFFFAOYSA-N 266.059 1.765 30 40 CDEB C=CCN1C(=O)/C(=C/c2ccc(O)cc2)C(=O)NC1=S 446767 SSQDPNRURPKDMG-DHZHZOJOSA-N 288.328 1.205 30 40 CDEB COc1ccc(C2CC(=O)C(=C3NCCN3)C(=O)C2)cc1 20674339 NAQHSJVWAUWSPU-UHFFFAOYSA-N 286.331 1.115 30 40 CDEB C=CCNC[C@@H](O)COc1ccc(C(C)=O)cc1OC 3431077 XTZZVXFTEVVGMJ-CYBMUJFWSA-N 279.336 1.413 30 40 CDEB O=S(=O)(/N=C(\O)CC[C@@H]1CCCO1)c1cccnc1 48533036 DERMLFMICVSTTF-JTQLQIEISA-N 284.337 1.686 30 40 CDEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/O)c1 4690765 YZRIURQYCIFSOM-YCRREMRBSA-N 261.031 1.871 30 40 CDEB C[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O 4698073 OUZUJMBEZVWQFE-MRVPVSSYSA-N 281.333 1.073 30 40 CDEB C[C@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 9365487 RJAJTMSTQMQKBP-NSHDSACASA-N 264.350 1.979 30 40 CDEB N#Cc1ccc(C(=O)N[C@@H](C(N)=O)c2ccc(F)cc2)nc1 97146963 ZRFCYGBWYSNUEU-CYBMUJFWSA-N 298.277 1.049 30 40 CDEB Cc1cc(CN(C)c2ncnc3c2cnn3CCC#N)no1 97200215 VGSMGYJNWOSJKZ-UHFFFAOYSA-N 297.322 1.673 30 40 CDEB N#CCn1ccnc1CCN1C(=O)c2ccccc2C1=O 78815285 NMJPPDDFLIXUFP-UHFFFAOYSA-N 280.287 1.245 30 40 CDEB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 218245518 YIQGUVSTHMTJAK-FRRDWIJNSA-N 263.318 1.214 30 40 CDEB CCN(CC)S(=O)(=O)c1ccc(C#N)c(N)c1 223702794 MMRBAWNMLXLPFP-UHFFFAOYSA-N 253.327 1.171 30 40 CDEB OC(=Nc1cnns1)N1CCC(Cn2ccnn2)CC1 330270146 SXRUWQAJOBXWDF-UHFFFAOYSA-N 293.356 1.087 30 40 CDEB C=CCNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(C)cc1 96181387 SJCSMJKAPKQVHY-DZGCQCFKSA-N 272.348 1.817 30 40 CDEB CO[C@H]1CCOC2(C1)CN(C(=O)c1cccc(C#N)c1)C2 575402911 FIJRTLIHVKWVAU-AWEZNQCLSA-N 286.331 1.578 30 40 CDEB Cc1ccc(S(=O)(=O)N2CC[C@@]3(C)C[C@]3(C=O)C2)cc1 605707101 ILOOJFDFOSNCED-LSDHHAIUSA-N 293.388 1.985 30 40 CDEB O=C1NC2=C(C(=O)CCC2)[C@@H](c2ccccc2[N+](=O)[O-])N1 5257565 RVIMYARVHOQYJZ-CYBMUJFWSA-N 287.275 1.956 30 40 CDEB Cc1ccn2c(=N)c(C#N)c(NC[C@H]3CCCO3)nc2c1 101634388 QXEQSKBGTFAUJB-LLVKDONJSA-N 283.335 1.585 30 40 CDEB CN(Cc1ccc(C#N)cc1)c1cn[nH]c(=O)c1Cl 30523466 LEPHQTDEMPGJEK-UHFFFAOYSA-N 274.711 1.931 30 40 CDEB CC[C@@H](C)n1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21 92661 WMTHFQZHTFJROM-SNVBAGLBSA-N 293.330 1.971 30 40 CDEB C/C(=C\C(=O)C(F)(F)F)NC1CCN(C)CC1 100911516 UWBIYVBCODAEDM-BQYQJAHWSA-N 250.264 1.705 30 40 CDEB COc1ccc(OC)c([C@H]2NC(=O)C(O)=C2C(C)=O)c1 4453229 GBDBHUXQUFADAY-GFCCVEGCSA-N 277.276 1.276 30 40 CDEB Cn1ccnc1CN1CCN(Cc2ccc(C#N)cc2)CC1 69419866 VMKMPJACUZKEDS-UHFFFAOYSA-N 295.390 1.610 30 40 CDEB O=C[C@H](/C=N\c1ccc(Br)cc1)[N+](=O)[O-] 104047566 FIVMDZKNOFJJPE-BVBCSLMJSA-N 271.070 1.996 30 40 CDEB CCS(=O)(=O)C[C@H](C)Nc1ccc([N+](=O)[O-])cc1C#N 71904601 MXMFOKFWPJFWJU-VIFPVBQESA-N 297.336 1.702 30 40 CDEB N#Cc1cccc(CN2C(=O)N[C@]3(CCSC3)C2=O)c1 24968794 MQPOQIHNDKVSFS-AWEZNQCLSA-N 287.344 1.486 30 40 CDEB C=CCNC(=O)CN1CCCN(CC2CCCCC2)CC1 54318508 MGQYQZMHZWSGDG-UHFFFAOYSA-N 293.455 1.877 30 40 CDEB CN(c1ccc(C#N)cn1)[C@H]1CCCN(c2cccnn2)C1 69847001 VSRYLLSQHJZBGA-AWEZNQCLSA-N 294.362 1.848 30 40 CDEB COc1cccc(/C(C)=N/Nc2[nH]c(=O)nnc2C)c1 4370199 FRFIJUPTMJOMBB-OVCLIPMQSA-N 273.296 1.318 30 40 CDEB COc1cc(/N=C2\SCC(=O)N2C)cc(OC)c1 13960890 ZHUASUDSZKAVOO-SEYXRHQNSA-N 266.322 1.897 30 40 CDEB C#CCN1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1 89946682 FUQMUDZGRFZRDH-UHFFFAOYSA-N 277.299 1.485 30 40 CDEB C[C@H]1C[C@H]1/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1 97001303 RZDZUCWISAOHAE-WDEREUQCSA-N 282.388 1.262 30 40 CDEB C#CC[C@@H](NC(=O)C[C@H](C)c1ccc(F)cc1F)C(N)=O 95441593 NBBZGAONPHLVPE-TVQRCGJNSA-N 294.301 1.452 30 40 CDEB N#C[C@@H]1COCCN1C(=O)[C@H]1CSc2ccccc21 98016483 BHLYIDBWRRPPLZ-PWSUYJOCSA-N 274.345 1.627 30 40 CDEB CCNC(=O)CO/N=C1/CCCc2cc(OC)ccc21 95953913 JTHGETNVIDTZJF-VKAVYKQESA-N 276.336 1.888 30 40 CDEB CC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccccc1 33551687 YVKWUHGSGIEMOL-ZDUSSCGKSA-N 254.293 1.621 30 40 CDEB C#CCn1c(=O)nc2n1C(=O)N(c1cccc(Cl)c1)C2 71279181 FWGJPWKLLSHUKF-UHFFFAOYSA-N 288.694 1.320 30 40 CDEB N/C(=N\Cc1ccncc1)Nc1ccc([N+](=O)[O-])cn1 225237189 QXVLEIJOLJWPHQ-UHFFFAOYSA-N 272.268 1.312 30 40 CDEB C=CCN(C)C(=O)NCCNC(=O)C1CCCCC1 195571260 MURYKJUQYIJEBI-UHFFFAOYSA-N 267.373 1.510 30 40 CDEB CCO/N=C(/N)c1ccc(OC(F)F)c(OC)c1 97053415 DNLMQYDVGDNIPL-UHFFFAOYSA-N 260.240 1.953 30 40 CDEB CCCCn1c(=O)nc(SC)n(N=C(C)C)c1=O 255190846 ZYFJWLYEJSWNDT-UHFFFAOYSA-N 270.358 1.171 30 40 CDEB C=C(C(=O)OC)C(O)(C(F)(F)F)C(F)(F)F 1083809113 ICSRFVHXUSWGFD-UHFFFAOYSA-N 252.110 1.571 30 40 CDEB C[C@H](OC[C@@H]1CCCCO1)C(=O)N[C@H](C)CC#N 69416478 IBZGGEIDMURXNS-WOPDTQHZSA-N 254.330 1.379 30 40 CDEB CC(=O)Oc1ccncc1B1OC(C)(C)C(C)(C)O1 206103318 XQBAPQUVFGNVCB-UHFFFAOYSA-N 263.102 1.306 30 40 CDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@@H]2CC=CCC2)C1 225801247 SMWFVFXVUYZPGO-CHWSQXEVSA-N 298.346 1.684 30 40 CDEB C=CCN1CC2=C(C1=O)[C@@H](c1cccc(C)c1)NC(=O)N2 12346131 JPQZLSAAKGMGFI-CQSZACIVSA-N 283.331 1.631 30 40 CDEB CNC(=S)N/N=C(\C)c1cc(OC)ccc1OC 7944332 VDCGOXIINIMFJD-RIYZIHGNSA-N 267.354 1.522 30 40 CDEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1cnn(C)c1 107747196 XCFCLMVDODEXQW-HRCADAONSA-N 291.395 1.602 30 40 CDEB O=C(C/N=C1\CCCN1)c1ccc2c(c1)OCCO2 492732 VNYQBUJJSOQLPE-UHFFFAOYSA-N 260.293 1.422 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)C(=O)C=C(C)[C@H]3C[C@@H]12 100064486 XAFJIIZCMNHLRS-KHBBOIOASA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro C/N=C(\NC)NC[C@H](c1ccc(C)cc1)N1CCCC1 69736828 OIEMIQQZXXSZME-OAHLLOKOSA-N 274.412 1.927 30 40 CDEB CCn1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cn1 6637166 HCJQZFFTYPGQOF-CYBMUJFWSA-N 284.323 1.517 30 40 CDEB C[C@@H](Sc1nnnn1C)C(=O)Nc1cccc(C#N)c1 5742580 WPYZKNYSMQRTQW-MRVPVSSYSA-N 288.336 1.201 30 40 CDEB C#CCN(C(=O)[C@@H]1CCC(=O)NC1)C1CCCCC1 68017895 LXTOFFAIKUUSIR-GFCCVEGCSA-N 262.353 1.307 30 40 CDEB CN(C(=O)c1cncc(F)c1)c1ncccc1C#N 97085608 YKARUUGXKFUINS-UHFFFAOYSA-N 256.240 1.764 30 40 CDEB N#C[C@H](c1ccccc1)N1CCN(C[C@H]2CCOC2)CC1 88523964 PCASYVYUHZTWHC-NVXWUHKLSA-N 285.391 1.905 30 40 CDEB COC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 217986827 WOLQNBZCYSJKOI-CHWSQXEVSA-N 265.334 1.697 30 40 CDEB Cc1nnc(-c2cccc(C#N)c2)n1CCOC(=O)N(C)C 130890962 QTZOGUJEFDHDNA-UHFFFAOYSA-N 299.334 1.823 30 40 CDEB CS(=O)(=O)N(CC[C@H]1CCCO1)c1ccc(C#N)cc1 195576603 GPMSMEHUGLFNRN-CQSZACIVSA-N 294.376 1.893 30 40 CDEB CC[C@H](C#N)S(=O)(=O)NC1(c2cccc(C#N)c2)CC1 95439839 RHYOVYNNLNONKU-CYBMUJFWSA-N 289.360 1.769 30 40 CDEB CN(CCCc1n[nH]c(N)c1C#N)c1cccc(F)n1 96453248 CASNCDLMTDEGRF-UHFFFAOYSA-N 274.303 1.467 30 40 CDEB C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H](O)CC[C@H]1O 254736429 AOMIEBNQFOURPP-QMIVOQANSA-N 250.338 1.824 30 40 CDEB C=CCCC(=O)NC[C@@H](O)c1ccc2c(c1)CCO2 90744037 NAMFBVGLNHJQKL-CYBMUJFWSA-N 261.321 1.737 30 40 CDEB C=CCNc1nc(NC(C)C)nc(N2CCCC2)n1 5000672 WLRMAFFEJMYOBW-UHFFFAOYSA-N 262.361 1.890 30 40 CDEB C=CCOC(=O)/C=C(/CC(=O)OCC=C)C(=O)OCC=C 5193628 NZHHDFRSEQSGLN-BENRWUELSA-N 294.303 1.491 30 40 CDEB O=C1N[C@H](c2cccnc2)C(C(=O)c2ccccc2)=C1O 5409255 YELXCYIVUPYMES-CYBMUJFWSA-N 280.283 1.948 30 40 CDEB N#Cc1cc(N2CCC(n3ccnn3)CC2)ccc1[N+](=O)[O-] 160230836 KRQSVUTUAHYFFM-UHFFFAOYSA-N 298.306 1.899 30 40 CDEB NC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccccc1 100561084 PLJKRYTXVGQMBI-QGOAFFKASA-N 279.303 1.774 30 40 CDEB COC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1O 1651362 MSZWFUNQRVBYKU-UHFFFAOYSA-N 287.271 1.225 30 40 CDEB N#Cc1nnc(-c2cccs2)nc1N1CCOCC1 1403199 CENRFNMXDYXBTR-UHFFFAOYSA-N 273.321 1.308 30 40 CDEB N#Cc1cc(N2CCN(c3ncccn3)CC2)ccn1 58174404 CDXMVHJCACSWJH-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB CCOC(=O)C1=C(OCC#N)[C@@H]2C=C(C)C=C[C@H]2N=C1 4107065 KFXKFHKVIHXPRW-DGCLKSJQSA-N 272.304 1.929 30 40 CDEB O=C(O)C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O 17084839 IWZBPGBAADIHCO-SECBINFHSA-N 283.353 1.759 30 40 CDEB Cc1nnc(N/N=C/c2c(F)cccc2F)[nH]c1=O 6648001 PSWZOFDDOGVWLR-LHHJGKSTSA-N 265.223 1.198 30 40 CDEB C#CC[C@@H](CC)NC(=O)N1CCC[C@H](C2(C)OCCO2)C1 96009969 IBKOTISEZBPJRQ-UONOGXRCSA-N 294.395 1.973 30 40 CDEB NC(=S)N/N=C/c1ccc(I)o1 408997554 HDNUMLIVOYJNBK-YCRREMRBSA-N 295.105 1.051 30 40 CDEB CNC(=O)[C@H]1CCCN(c2cccc(F)c2C#N)C1 71894542 WZOJBQXSPHJIRR-JTQLQIEISA-N 261.300 1.660 30 40 CDEB Cc1ccn(Cc2cnn(C)c2C(F)(F)F)c(=O)c1C#N 97114959 HSXOKKNTUSGTOZ-UHFFFAOYSA-N 296.252 1.829 30 40 CDEB COc1ccc(S(=O)(=O)N(C)C2(C#N)CCC2)cc1 97114284 ZZOJLHFCIXNMRP-UHFFFAOYSA-N 280.349 1.762 30 40 CDEB CN1CCN(C(=O)/C=C/C(=O)c2ccccc2)CC1 31961609 PMCKEXXXACICST-BQYQJAHWSA-N 258.321 1.200 30 40 CDEB O=c1[nH]c(N/N=C/c2ccco2)nc2ccccc12 33642536 SEWJPWPZDPBVTD-RIYZIHGNSA-N 254.249 1.962 30 40 CDEB CCN(Cc1cccc(C#N)c1)C(=O)[C@@H](N)C(C)C 79421014 WTGXBSCITKNLDT-AWEZNQCLSA-N 259.353 1.890 30 40 CDEB CCCN1C(=O)/C(=N/NC(=S)NC)c2ccccc21 136668782 SADFALFXCMFQTC-RVDMUPIBSA-N 276.365 1.241 30 40 CDEB C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCCCC1 47289709 CPVPBPGTPVZWBS-GFCCVEGCSA-N 285.347 1.689 30 40 CDEB C/N=C1/S/C(=C/c2ccc(O)c(OC)c2)C(=O)N1C 195759027 DMNJGQHVWXDZIH-GYZZCKOYSA-N 278.333 1.933 30 40 CDEB C=CCNc1nn(-c2cccc([N+](=O)[O-])c2)nc1C(=O)O 256047961 PREPPYMFRWOKNV-UHFFFAOYSA-N 289.251 1.472 30 40 CDEB CC(C)C[C@@H](C#N)NC(=O)c1cccc(S(C)(=O)=O)c1 71185818 QHUYQBPVMXGNSS-LBPRGKRZSA-N 294.376 1.758 30 40 CDEB C#CCNC(=O)NCCOCc1cccc(Cl)c1 95435967 SZWHZQRKLDGOJY-UHFFFAOYSA-N 266.728 1.789 30 40 CDEB CCOc1ccc(N/N=C(\CCC(=O)O)C(=O)O)cc1 5004330 KORHYYRUTJBHHY-RVDMUPIBSA-N 280.280 1.803 30 40 CDEB CCCCCCOS(=O)(=O)[C@H]1CCS(=O)(=O)C1 5418170 DIXCTRQMWSOXJJ-JTQLQIEISA-N 284.399 1.100 30 40 CDEB C/C(=N\O)C(C)(C)NS(=O)(=O)c1ccc(C)cc1 6214499 OJVBEVDVSUOVGV-JLHYYAGUSA-N 270.354 1.902 30 40 CDEB CCOC(=O)/C(C)=N\Nc1cccc([N+](=O)[O-])c1 4578396 SXBCOJHYBVQZQX-WQLSENKSSA-N 251.242 1.946 30 40 CDEB CN(Cc1cnn(C)c1)C(=O)c1ccc(C#N)cc1 24470465 DLEULCPSOZMGQR-UHFFFAOYSA-N 254.293 1.564 30 40 CDEB Cc1c(C(=O)O)nn(-c2ccc(F)cc2)c(=O)c1C#N 94561 AXDCIVOKTZAVCD-UHFFFAOYSA-N 273.223 1.250 30 40 CDEB N#CCS(=O)(=O)c1ccc(OC(F)(F)F)cc1 148819 AWXPHHFMCOJVSU-UHFFFAOYSA-N 265.212 1.882 30 40 CDEB CCS(=O)(=O)CCSc1cc(C#N)ccn1 71910967 ICXYSDQIFZZHJD-UHFFFAOYSA-N 256.352 1.480 30 40 CDEB C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@@]1(O)C=CC(=O)[C@]21C 4900012 LLQCRTZROWMVOL-QMSFMSKCSA-N 262.305 1.390 30 40 CDEB N#CC1(C#N)CO[C@]23CCCC[C@@H]2[C@]1(C#N)C(=N)O3 100484358 LRYUMHXJZJBSIH-WQAKAFBOSA-N 256.265 1.454 30 40 CDEB Cc1ccc(NCCCn2cc(C#N)c(O)nc2=O)nc1 48229418 ADIYQSGPFFVCQU-UHFFFAOYSA-N 285.307 1.026 30 40 CDEB C=C(C)CSc1nnc([C@@H]2CCS(=O)(=O)C2)n1C 8262528 CBZUFWPOHUMGMX-SECBINFHSA-N 287.410 1.385 30 40 CDEB Cc1ccc(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1 12972547 MSXPSEYIZORHTE-CMDGGOBGSA-N 284.315 1.289 30 40 CDEB CCc1nc2n(n1)C[C@H](NCc1cc(C#N)ccc1F)CC2 69740019 OWUYICBPABTIOK-CYBMUJFWSA-N 299.353 1.956 30 40 CDEB CN(CCC#N)C(=O)COC(=O)/C=C/c1ccco1 6012203 CBNCEPNQWMPEDR-AATRIKPKSA-N 262.265 1.208 30 40 CDEB Cc1nnc2n1CCN(Cc1ccccc1C#N)C2 69529824 MFPSEDCKBWFJBP-UHFFFAOYSA-N 253.309 1.474 30 40 CDEB N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1 4628930 YSPDYVUCHNSLBZ-BJMVGYQFSA-N 288.284 1.679 30 40 CDEB COc1ccc2nc(-n3ncc(C#N)c3N)sc2c1 8715105 XBZIMPKIUIZETH-UHFFFAOYSA-N 271.305 1.944 30 40 CDEB Nc1nccnc1/C(O)=N/Cc1ccc2c(c1)OCCO2 8718849 BMFZEQRAFVVEAI-UHFFFAOYSA-N 286.291 1.335 30 40 CDEB C[C@]12CN3C[C@](C)(C[N+](CC(=O)c4ccccc4)(C3)C1)C2=O 19312774 MAEAZVALRNSUSH-UFRUDQCGSA-N 299.394 1.568 30 40 CDEB C/N=C(\NC[C@@H](C)Cn1nc(C)cc1C)N[C@@H](C)COC 75611943 VVPQBXHRRYDJGR-YPMHNXCESA-N 295.431 1.336 30 40 CDEB CCOc1ncccc1CNC(=O)c1c[nH]c(C#N)c1 95464350 RGSURFOIDSPKDL-UHFFFAOYSA-N 270.292 1.610 30 40 CDEB COC(=O)c1cc(CN2CCOC[C@H]2C#N)c(C)s1 89130006 ZVTQETQMZCGPBK-LLVKDONJSA-N 280.349 1.568 30 40 CDEB COc1ccc([C@@]2(O)CC(C)=NN2C(=O)CC#N)cc1 408563147 JBUBKYWNCGEDMD-AWEZNQCLSA-N 273.292 1.362 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)C(=O)O 218349590 BKGSAIRBVMOVCZ-OUCADQQQSA-N 293.344 1.490 30 40 CDEB Cc1cc(C)nc(/N=C(/N)NC2Cc3ccccc3C2)n1 54254489 QIHMMRVYVSHFEK-UHFFFAOYSA-N 281.363 1.797 30 40 CDEB C=CCS(=O)(=O)c1ccc(OCC(=O)O)c(F)c1 218304065 NTUGPKKCOQTNBF-UHFFFAOYSA-N 274.269 1.249 30 40 CDEB Cn1cc(CN2CC(O)(CC#N)C2)c(-c2ccccc2)n1 191919989 KBAUHQRVQWRUJV-UHFFFAOYSA-N 282.347 1.547 30 40 CDEB C=CCCC[C@H](C)NC(=O)N1C[C@@H](C)O[C@@H](CO)C1 190176067 NVTLZJZDPSHRTH-YNEHKIRRSA-N 270.373 1.522 30 40 CDEB Cc1cc(C#N)ccc1S(=O)(=O)NC(=O)C1CC=CC1 195577080 IDMPRVATQDABIL-UHFFFAOYSA-N 290.344 1.638 30 40 CDEB C=CCN1CCC(NC(=O)c2cc(C)n(C)n2)CC1 96182302 CFVUIHQKWMSURU-UHFFFAOYSA-N 262.357 1.109 30 40 CDEB CN(CCOc1ccc(C#N)cc1)Cc1cnn(C)c1 24240976 HVLYQIWSXBUSHO-UHFFFAOYSA-N 270.336 1.803 30 40 CDEB N#CCCCn1nnc(-c2ccc3c(c2)OCO3)n1 9879587 CEQLFYWKHZTBCM-UHFFFAOYSA-N 257.253 1.373 30 40 CDEB N#Cc1ccc(NCCNC(=O)c2cccs2)nc1 40512302 MQPCQAYPXJCADT-UHFFFAOYSA-N 272.333 1.857 30 40 CDEB C[C@@H]1CN(CC(=O)Nc2sccc2C#N)[C@H](C)CO1 40501438 GMGFTIHFBMHRNJ-NXEZZACHSA-N 279.365 1.667 30 40 CDEB C=CCOC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC 4416805 FUGIZZRJQRSOEV-JTQLQIEISA-N 287.312 1.174 30 40 CDEB N#Cc1cccnc1NC1CCN(c2ncccn2)CC1 52159908 MIDBNLKZORMDPS-UHFFFAOYSA-N 280.335 1.824 30 40 CDEB COc1ccc(-c2c(C#N)c(O)nc(O)c2C#N)cc1 8612712 VUHBDESKJWHRNI-UHFFFAOYSA-N 267.244 1.912 30 40 CDEB COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(C)c1 103503014 LNMDYPVRKJNBOE-OCCSQVGLSA-N 288.347 1.777 30 40 CDEB COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1ccc(C#N)cc1 102747863 IRRLJCBWMXIOAC-XQLPTFJDSA-N 298.342 1.876 30 40 CDEB C/N=C(\NC)NC[C@@H](c1ccc(C)cc1)N1CCCC1 69736830 OIEMIQQZXXSZME-HNNXBMFYSA-N 274.412 1.927 30 40 CDEB N#CCc1ccc(NC(=O)Cn2cc([N+](=O)[O-])cn2)cc1 4686665 GQEOFKAOYJSQIW-UHFFFAOYSA-N 285.263 1.496 30 40 CDEB N#CCNC(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1 69892432 MGZXTQYDVSUUEV-NSHDSACASA-N 263.341 1.197 30 40 CDEB C=C(C)c1nc(C#N)c(N2CCC(C(N)=O)CC2)o1 8916879 XALOQLNTZGNARD-UHFFFAOYSA-N 260.297 1.281 30 40 CDEB C=CCn1c(C)nnc1S[C@H]1CCCCNC1=O 9756229 VPQNISYRBGPRIF-JTQLQIEISA-N 266.370 1.533 30 40 CDEB N#Cc1cccc(NC(=O)N2CC(=O)N[C@H]3CCCC[C@@H]32)c1 79104061 SLBRPLKFYKXZNC-KBPBESRZSA-N 298.346 1.833 30 40 CDEB C=CCc1cc(OC)ccc1OC(=O)[C@@H](C)S(C)(=O)=O 89598282 NJMPRUIIRBWPHU-SNVBAGLBSA-N 298.360 1.762 30 40 CDEB N#C[C@@]1(N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 218033537 KOBXVIGDKABEQS-OWCLPIDISA-N 298.367 1.847 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2CC 252509181 YEUCQLHMTBKSES-UHFFFAOYSA-N 294.376 1.450 30 40 CDEB Cc1cc(N2CCN(c3ncccc3C#N)CC2)ncn1 301222938 BTFCTZAGORSXPF-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)c3cc[nH]n3)[C@@H]2C1 1565554799 FMCORTXLPYVPJI-IACUBPJLSA-N 291.351 1.232 30 40 CDEB C=CCCC1(CCCCC)C(=O)NC(=O)NC1=O 1710403 SVZDLVPAMGBLOA-UHFFFAOYSA-N 252.314 1.885 30 40 CDEB CC1(C)CN1C1=C(F)C(=O)C(N2CC2(C)C)=C(F)C1=O 1743692 MDXOMGUAMMUPOG-UHFFFAOYSA-N 282.290 1.689 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1Sc1nc(N)cc(N)n1 2049233 QXKKEZBUXOMCED-UHFFFAOYSA-N 288.292 1.572 30 40 CDEB C=CCNC(=O)NC[C@@H](O)COCc1ccc(OC)cc1 69203817 JZJLYMSSEDWVIL-CYBMUJFWSA-N 294.351 1.058 30 40 CDEB C#CCNC(=O)c1ccc(-n2nc(C)cc2C)cc1 12892803 IOOTVUYDNLDIFK-UHFFFAOYSA-N 253.305 1.852 30 40 CDEB C=CCNC(=O)CSc1nnc(SC)s1 49536639 RPDBHPFHBZBISV-UHFFFAOYSA-N 261.397 1.654 30 40 CDEB COc1cccc(-c2cnn3c(N)c(C#N)nnc23)c1 22126352 WJQOFALRTONNGA-UHFFFAOYSA-N 266.264 1.254 30 40 CDEB C#CCN[C@](C)(CNC(=O)OC(C)(C)C)C1CC1 96480069 PVVVDBIQLUWOSN-CQSZACIVSA-N 252.358 1.903 30 40 CDEB CN(CC#N)C[C@H](c1cccs1)N1CCOCC1 83855796 BHEYIESQMVSBMR-GFCCVEGCSA-N 265.382 1.577 30 40 CDEB C[C@@H](C#N)CNC(=O)C1=Cc2cc(F)ccc2OC1 89900580 SVKNYBSCBBUTEC-VIFPVBQESA-N 260.268 1.877 30 40 CDEB C[C@H](NCC(=O)NC1(C#N)CCCC1)[C@H](C)n1cccn1 75606633 IYADJMRUFVMISW-STQMWFEESA-N 289.383 1.375 30 40 CDEB N#CC1(COC(=O)c2n[nH]c3c2CCCC3)CCOCC1 97056596 YMMJEZLAJVGEII-UHFFFAOYSA-N 289.335 1.766 30 40 CDEB Cc1ncc(S(=O)(=O)N[C@]2(C#N)CCC[C@@H](C)C2)[nH]1 97164246 VOOOKNNOGLDGSZ-BXKDBHETSA-N 282.369 1.469 30 40 CDEB N#Cc1ccc(N2CCC[C@H](Sc3ncn[nH]3)C2=O)cc1 97233451 LCQNULSZVYGWJM-LBPRGKRZSA-N 299.359 1.964 30 40 CDEB C#CC[C@H](NC(=O)c1cc(C)c(C)cc1Cl)C(N)=O 97237093 DEGCUNAYQAPKLO-LBPRGKRZSA-N 278.739 1.564 30 40 CDEB Cc1nsc(N2CCN(c3ncccc3C#N)CC2)n1 78876073 XCTRJKVZOXFIOS-UHFFFAOYSA-N 286.364 1.440 30 40 CDEB CC(C)/C(N)=N/OCC(=O)N[C@@H]1CCCC[C@H]1C 95941860 DYIUTIRLRWCUGF-GHMZBOCLSA-N 255.362 1.626 30 40 CDEB COc1ccc(C[C@@H](C)C/N=C(/N)N2CCOCC2)cc1 95976100 BLHZQQRIQHKWPP-CYBMUJFWSA-N 291.395 1.521 30 40 CDEB C#CC[C@@H](C)OC(=O)c1cc(-n2cccn2)ccn1 83788431 IWLZFJQBZUFITM-LLVKDONJSA-N 255.277 1.836 30 40 CDEB N#C[C@H](c1c(F)cccc1Cl)N1CCO[C@H](C(N)=O)C1 96443299 GLEWLVNJKDFWRG-MNOVXSKESA-N 297.717 1.230 30 40 CDEB CCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])c(OC)c1 84409457 HLSMJENXIPTUDC-UHFFFAOYSA-N 277.280 1.979 30 40 CDEB C=CCN(CC(F)(F)F)C(=O)[C@@H]1C[C@H]1C(=O)O 225458074 LLSYWWNEWVZVNU-RNFRBKRXSA-N 251.204 1.284 30 40 CDEB NC(=S)N/N=C1\C(=O)Nc2cccc(C(F)(F)F)c21 18129868 YJWQHMLXZLWLKP-UHFFFAOYSA-N 288.254 1.195 30 40 CDEB CCn1cc(S(=O)(=O)Nc2ccccc2C#N)nc1C 50265654 NAEUVUOCGRGRIN-UHFFFAOYSA-N 290.348 1.884 30 40 CDEB Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(CC#N)cc1 4686882 BEOGDIDPQOGXBU-UHFFFAOYSA-N 299.290 1.805 30 40 CDEB C=CCNC(=O)C(=O)N[C@@H](C)CCc1ccccc1 9909239 HLNUAVNEMQUVII-LBPRGKRZSA-N 260.337 1.426 30 40 CDEB CCc1n[nH]c(=O)n1/N=C/c1c(O)ccc2ccccc12 1650828 XUKUKFOUKQSITG-CXUHLZMHSA-N 282.303 1.875 30 40 CDEB N#CCc1nnc(N2CCOCC2)n1-c1ccccc1 3179305 PTCNYFGVMXKKNG-UHFFFAOYSA-N 269.308 1.170 30 40 CDEB COC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N 3846702 MJWXFVHRRPFWRM-NOLJZWGESA-N 286.331 1.704 30 40 CDEB O=C1CCN2C(=O)c3ccccc3C2=C1Sc1nc[nH]n1 41195153 MZZYPFXZSHEKCB-UHFFFAOYSA-N 298.327 1.694 30 40 CDEB N#Cc1ccc(OCCn2cnc3c(N)ncnc32)cc1 43461211 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262.265 1.340 30 40 CDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(OC)cc1 103502922 RTUWBGKUSOGXPS-GXFFZTMASA-N 290.319 1.169 30 40 CDEB COc1ccc(S(=O)(=O)/N=C(\O)C2CC2)cc1OC 47831703 JMZUYYBIHWUEGK-UHFFFAOYSA-N 285.321 1.759 30 40 CDEB CCN(CCC#N)S(=O)(=O)c1ccccc1OC 69453050 HPFFVZWJFWZWIZ-UHFFFAOYSA-N 268.338 1.619 30 40 CDEB N#CCCCSc1nnnn1C[C@@H]1CCCO1 70703827 AHFALGHMPBLEOU-VIFPVBQESA-N 253.331 1.248 30 40 CDEB CC(C)[C@H](NCc1ccc(C#N)cc1)C(=O)N(C)C 71825245 NQCWNUUTTQPHTL-AWEZNQCLSA-N 259.353 1.761 30 40 CDEB C#CCNC(=O)Cc1cccc(I)c1 98019364 LRPZBEZBUQGXRI-UHFFFAOYSA-N 299.111 1.583 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C1(C#N)C#N 218318266 CXCDZQGYXJZECS-QWRGUYRKSA-N 280.736 1.884 30 40 CDEB C=CCNC(=O)CN1CCC[C@H]1COc1ccccc1 79090882 USEANUHKUWRYJR-AWEZNQCLSA-N 274.364 1.832 30 40 CDEB COc1ccc(/C=N\Nc2ncnn2CCCO)cc1 227149989 YLKWIRCQKYBHQT-DHDCSXOGSA-N 275.312 1.115 30 40 CDEB CCCS(=O)(=O)/N=C(\c1ccccc1)N1CCOCC1 227115432 RXQUNRYALDORAP-CCEZHUSRSA-N 296.392 1.505 30 40 CDEB 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1.015 30 40 CDEB COCCNC(=S)N/N=C(\C)c1ccccc1F 6312545 SAIDCCDHESRFEW-OQLLNIDSSA-N 269.345 1.660 30 40 CDEB Cc1ccc(C)c(C(=O)Cn2c(N)nc(C#N)c2C#N)c1 8217146 CBXPLRPTROIMFP-UHFFFAOYSA-N 279.303 1.708 30 40 CDEB CC[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1N(C)C 89948337 VGTOQZODRUWDMY-OLZOCXBDSA-N 263.385 1.869 30 40 CDEB CCNS(=O)(=O)[C@@H]1CCN(CC(C)(C)CCC#N)C1 97051863 KCIDLOYAKJWBLY-GFCCVEGCSA-N 287.429 1.330 30 40 CDEB N#Cc1ccc(F)c(Cn2ccc(=O)c([N+](=O)[O-])c2)c1 84340792 YHZGQSXSJSOSEQ-UHFFFAOYSA-N 273.223 1.816 30 40 CDEB COC[C@@H](C)S(=O)(=O)/N=C(\O)c1cccc2c[nH]nc12 73839447 IHWAACOEGGNZFX-MRVPVSSYSA-N 297.336 1.232 30 40 CDEB CCOC(=O)C[n+]1c(N)sc2cc3c(cc21)OCCO3 61968198 MUXGVZYDWQISNQ-UHFFFAOYSA-O 295.340 1.105 30 40 CDEB Cc1cccn2cc(CS(=O)(=O)CCCC#N)nc12 190908974 NXVTTZRXGQNYNN-UHFFFAOYSA-N 277.349 1.861 30 40 CDEB C[C@@H]1OCC[C@H]1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 130274203 IWGKVGPPJQXLQE-XHDPSFHLSA-N 286.331 1.573 30 40 CDEB COc1ccccc1NC(=O)Cn1c(C#N)cc(N)c1C 225860836 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30 40 CDEB Cc1cc(C#N)ccc1NC(=O)C1=NO[C@@]2(CCCNC2)C1 96268189 RQGHFKPFTIPWBE-INIZCTEOSA-N 298.346 1.704 30 40 CDEB C=CCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1ccsc1 96081258 UWIONQXIYCHVMO-NEPJUHHUSA-N 276.361 1.750 30 40 CDEB COc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)ON=C1C 96193630 RRFQRRAYDWZCMB-POHAHGRESA-N 262.221 1.920 30 40 CDEB COc1cc(C[C@H](C#N)C(=O)O)c([N+](=O)[O-])cc1OC 585656310 KAHDSYQTCYXPCG-MRVPVSSYSA-N 280.236 1.379 30 40 CDEB C=CCNC(=O)CN1CC[C@@H](c2ccc(OC)cc2)C1 58328728 NWOMVTWCTDAJEL-CQSZACIVSA-N 274.364 1.787 30 40 CDEB N#Cc1cc(CN2CCC[C@@H](OCCO)C2)ccc1F 96467056 ONJQMDFUKUTHSN-CQSZACIVSA-N 278.327 1.671 30 40 CDEB COc1cc([N+](=O)[O-])c(CC#N)c([N+](=O)[O-])c1OC 5526544 JQIHALSAUMOCNI-UHFFFAOYSA-N 267.197 1.586 30 40 CDEB C=CCNC(=O)[C@H]1C=CCN1C(=O)Nc1ccc(F)cc1 12146003 MCLMJODYYGSNIX-CYBMUJFWSA-N 289.310 1.900 30 40 CDEB COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CC#N 18022506 RGAOVJDASWJYGS-CYBMUJFWSA-N 286.287 1.503 30 40 CDEB Cc1ncnc2c1ncn2/N=C/c1ccc([N+](=O)[O-])cc1 1590050 ZDGGIBJWILNSQL-UBKPWBPPSA-N 282.263 1.925 30 40 CDEB C#CCNC(=O)c1cnc(O[C@@H]2CCOC2)c(Cl)c1 253397585 FULFYPKFPSDKPA-SNVBAGLBSA-N 280.711 1.266 30 40 CDEB C=CCN1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C)CCO2 2055747523 FDDGXOHPYAFDIH-MRXNPFEDSA-N 296.411 1.148 30 40 CDEB N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C12CCC[C@@H](C(F)(F)F)C2 4946252 QCJGSFGIQVZCKD-VGMNWLOBSA-N 299.252 1.661 30 40 CDEB CCn1c(Cn2cnc(C#N)n2)nc2c(F)cccc21 69654353 VVSDFIWWSYWOHQ-UHFFFAOYSA-N 270.271 1.707 30 40 CDEB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]2C(=O)[C@@H]2[C@@H]4C=C[C@H](C4)[C@@H]12)[C@H]1O[C@H]31 103935575 PHAOUBYFNOWQQH-LJFDWINVSA-N 256.301 1.226 30 40 CDEB Cc1cc(=O)[nH]c(N/N=C/c2ccc(C#N)cc2)n1 12555284 VNLHYEIXBYEHKC-OVCLIPMQSA-N 253.265 1.396 30 40 CDEB CC(=O)N1CCC[C@@H]1[C@H]1CCCN1c1ccc(C#N)cn1 69589350 ARRIECYEYQOKCB-HUUCEWRRSA-N 284.363 1.933 30 40 CDEB Cc1cccc(C(=O)Oc2ccc(/C=N/N=C(N)N)cc2)c1 5102155 SXWPJSBVAHZMJL-VXLYETTFSA-N 296.330 1.822 30 40 CDEB C[C@H](Nc1ncnc2c1cnn2CCC#N)[C@@H]1CCCO1 65520529 UVANVIVZYUZFOX-JQWIXIFHSA-N 286.339 1.719 30 40 CDEB C=CCn1c(C)cc(C(=O)CSc2n[nH]c(N)n2)c1C 6683561 MYYDNACJFDRBKS-UHFFFAOYSA-N 291.380 1.966 30 40 CDEB N#Cc1ccc(N2CC[C@@H](C(N)=O)C2)cc1C(F)(F)F 67368346 LITZPTYQBKKTGN-SECBINFHSA-N 283.253 1.889 30 40 CDEB C=C(Br)CNC(=O)[C@@H](C)S(=O)(=O)C(C)C 68933762 WZZLEPACADBHPK-MRVPVSSYSA-N 298.202 1.223 30 40 CDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1cnsn1 89967901 FGBSBOLBBOSUJI-SNVBAGLBSA-N 267.354 1.429 30 40 CDEB C=CCCS(=O)(=O)Nc1ccc(Cl)c(C(N)=O)c1 95428132 VKZXQYXEOAXMRO-UHFFFAOYSA-N 288.756 1.757 30 40 CDEB C#CCN(C)Cc1ccc2c(c1C(=O)OCC)OCO2 39154010 ZMDLYMQKZICDCM-UHFFFAOYSA-N 275.304 1.657 30 40 CDEB CN(c1cnn(C)c1)S(=O)(=O)Cc1cccc(C#N)c1 96421255 DTQUJZBHXRVDLO-UHFFFAOYSA-N 290.348 1.258 30 40 CDEB C=CCO[C@@H]1CO[C@@]2(CCCN(c3ncccn3)C2)C1 96223578 SRYWWYBCPSASPY-ZFWWWQNUSA-N 275.352 1.807 30 40 CDEB CCn1cc(S(=O)(=O)/N=C(\O)c2ccoc2C)cn1 96453130 MXGYQDFNOCAHLF-UHFFFAOYSA-N 283.309 1.498 30 40 CDEB N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCCC1 256046823 IGQQXFDFQYAZKI-UHFFFAOYSA-N 284.279 1.647 30 40 CDEB N#Cc1ccc(N2CCC(C(=O)NC3CC3)CC2)cn1 370206501 NLSQLGKZOSGBTN-UHFFFAOYSA-N 270.336 1.448 30 40 CDEB C=C[C@H](C)OC(=O)c1ccc(S(C)(=O)=O)cc1 187622234 IVABIUWQYYCDCJ-VIFPVBQESA-N 254.307 1.821 30 40 CDEB N#CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 73100137 YFTIWEDYANXZEG-UHFFFAOYSA-N 268.320 1.449 30 40 CDEB NC(=O)NOC(=O)c1cc(Cl)nc(Cl)c1 2576656 JWBKVFLTSOPDSZ-UHFFFAOYSA-N 250.041 1.129 30 40 CDEB O=C(C/N=C\c1ccccc1O)NCc1ccccn1 16942170 QPPYIRLDYYULOT-SXGWCWSVSA-N 269.304 1.523 30 40 CDEB COC(=O)[C@@](O)(/C(=N/O)c1ccccc1)c1ccccc1 17175301 COQNLDZPDMCGFU-WUVIJCSQSA-N 285.299 1.926 30 40 CDEB NC(N)=N/N=C(\C[n+]1ccccc1)c1ccc(Cl)cc1 17285091 PFIPCIONADZGEM-QGOAFFKASA-N 288.762 1.305 30 40 CDEB Cn1c(N)c(/N=C/c2ccc(Cl)cc2)c(=O)n(C)c1=O 18211992 MVGWMMWPCGCRKR-FRKPEAEDSA-N 292.726 1.070 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)C(=O)C=C(C)[C@H]3C[C@H]12 252506861 XAFJIIZCMNHLRS-WHLPLNIVSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro Cc1cc(C#N)c(C)n1-c1ccc(S(N)(=O)=O)cc1 223714021 YTOCLJISXHDXEB-UHFFFAOYSA-N 275.333 1.613 30 40 CDEB C=CCNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)OC(C)C 100074649 JSVIJARUYPNZRY-ZDEQEGDKSA-N 263.337 1.679 30 40 CDEB COc1ccc(N[C@@H](C)C#N)cc1S(=O)(=O)N(C)C 40480286 AFIGDFYYKYPREJ-VIFPVBQESA-N 283.353 1.269 30 40 CDEB COC(=O)c1cc2c(cc1C(=O)OC)C(=O)C=CC2=O 4264689 JQPGCVIQJSBNNV-UHFFFAOYSA-N 274.228 1.195 30 40 CDEB N#Cc1cnn(C(=O)COc2ccccc2F)c1N 46438780 XAXBYKXKFAIWJY-UHFFFAOYSA-N 260.228 1.195 30 40 CDEB CCOC(=O)C(=NNc1cccc(F)c1)C(=O)OCC 103550899 CAFVLRUJNUGQMR-UHFFFAOYSA-N 282.271 1.720 30 40 CDEB CC(=O)OCCc1c(C)nc2c(C#N)cnn2c1Cl 1386307 GMCKMJAEPKSGAJ-UHFFFAOYSA-N 278.699 1.668 30 40 CDEB N#Cc1ccc(C(=O)OCC(=O)Nc2nccs2)cc1 57471968 PVBRVCMAMQRKCP-UHFFFAOYSA-N 287.300 1.810 30 40 CDEB C[C@@]1(/N=C/Cc2ccccc2)CCS(=O)(=O)C1 28615200 VRKBGVSKGWDEJR-OZYJXZHSSA-N 251.351 1.877 30 40 CDEB Cc1ccc(C(=O)NC/C(O)=N/c2ncn[nH]2)cc1 26261173 PXYIVEIXUUKIHV-UHFFFAOYSA-N 259.269 1.131 30 40 CDEB COc1ccc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])cc1 5446928 LXDJDJRVNJAAHS-OMCISZLKSA-N 288.267 1.422 30 40 CDEB C=CCNC(=O)CN1c2ccccc2[C@@H](C(N)=O)C[C@@H]1C 71811768 FGORUHWTHXZMEV-AAEUAGOBSA-N 287.363 1.156 30 40 CDEB C=CCCNc1cccc(S(=O)(=O)N2CCOCC2)c1 77241370 YANKFELVXNHWKY-UHFFFAOYSA-N 296.392 1.696 30 40 CDEB CC(C)N(CC(=O)N[C@](C)(C#N)C1CC1)C1CCOCC1 77323424 CPGMWOKRUWXUIC-MRXNPFEDSA-N 293.411 1.684 30 40 CDEB C#CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 9954539 RZHOQJBGSXZYNA-UHFFFAOYSA-N 295.342 1.486 30 40 CDEB N#Cc1nc([C@@H](C#N)c2ccccc2)c(=O)[nH]c1C#N 98071539 AYYZLKCHDZQMQF-JTQLQIEISA-N 261.244 1.169 30 40 CDEB CC/N=C(/N)N(C)Cc1ccc(OC)cc1OC 95397080 NDTJAVWQWGVVLZ-UHFFFAOYSA-N 251.330 1.470 30 40 CDEB C/N=C(/NCCOCc1ccc(OC)cc1)NC1CC1 92848695 JWKXIFVZPRQGIM-UHFFFAOYSA-N 277.368 1.539 30 40 CDEB CCN(CC)c1nn(-c2cccc(OC)c2)nc1C#N 256046247 DSLSYSRPJCBDEH-UHFFFAOYSA-N 271.324 1.994 30 40 CDEB Cc1cc(CCNC(=O)c2cccc(C#N)c2)nn1C 253394430 BALBXAQMWADPNQ-UHFFFAOYSA-N 268.320 1.573 30 40 CDEB COc1c2c(c([C@]3(C)CO3)c3c1OCO3)CCN(C)C2 252510177 ZDDQSDUMXFBHEN-HNNXBMFYSA-N 277.320 1.657 30 40 CDEB N#Cc1cccnc1N1CCC(NC(=O)C2CCC2)CC1 371518671 ZTPAXRQQCLFWJW-UHFFFAOYSA-N 284.363 1.838 30 40 CDEB N#Cc1cc(F)ccc1Cn1cnc2c(c1=O)CCCN2 69737895 XZWUVNJSOGYPTD-UHFFFAOYSA-N 284.294 1.660 30 40 CDEB C#CCOc1ccc(NC(=O)NCCc2ccnn2C)cc1 97377568 LYGQQJKIJQBYHZ-UHFFFAOYSA-N 298.346 1.796 30 40 CDEB N#Cc1ccc(S(=O)(=O)NC[C@H]2CCC[C@@H](O)C2)cc1 95433206 SOJOIIFZPFCKAT-QWHCGFSZSA-N 294.376 1.388 30 40 CDEB N#Cc1ccc(CCC(=O)N2CC(n3nccn3)C2)cc1 888107018 JDSVYYYWRUTABJ-UHFFFAOYSA-N 281.319 1.166 30 40 CDEB O=S(=O)(/N=C1\NCCS1)c1ccc(Cl)cc1 564718 PBZWIKHWZFAUPG-UHFFFAOYSA-N 276.770 1.721 30 40 CDEB O=C(COc1ccc(/C=N/O)cc1)N1CCCCC1 3625835 CWXNHCOGPFCIKM-XNTDXEJSSA-N 262.309 1.886 30 40 CDEB CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@@H]1CC=C(C)C 5053048 NESRXFGQJARQNM-OXGONZEZSA-N 296.363 1.378 30 40 CDEB in-man CCC(=O)/C(=C\N(C)C)c1nnnn1-c1ccccc1 16609781 WCCQGCQMVJROFG-ZRDIBKRKSA-N 271.324 1.544 30 40 CDEB CC1(C)OB(c2ccc(-n3ccnc3)nc2)OC1(C)C 206102324 RXKWIVPCMZGYPT-UHFFFAOYSA-N 271.129 1.567 30 40 CDEB COc1c(O)cccc1B1OC(C)(C)C(C)(C)O1 203796855 AQXQPYZUYHUEAU-UHFFFAOYSA-N 250.103 1.700 30 40 CDEB Cc1ccccc1N/N=C1\C(=O)NN=C1C(F)(F)F 6420897 AJDDMDRZJFPVBN-UHFFFAOYSA-N 270.214 1.811 30 40 CDEB C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H]3[C@H](C)C[C@@H](O)[C@@H]12 253388440 VNVJJYZZBJKJFF-MZUVWLFZSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro N#Cc1ccc(N2CCC[C@H](NC(=O)C3CC3)C2)cn1 1058097315 ZOJLWPUBNAGXCP-ZDUSSCGKSA-N 270.336 1.448 30 40 CDEB C=CCNS(=O)(=O)c1ccc(NC(=O)OCC)cc1 6154570 GEYQKGYKRKDBDY-UHFFFAOYSA-N 284.337 1.719 30 40 CDEB C[C@H]1c2cccn2CCN1CC(=O)NC1(C#N)CCCC1 23706832 LMSJIDOXTNCKKN-ZDUSSCGKSA-N 286.379 1.817 30 40 CDEB C[C@H](O)CN1CCN(c2cccc(F)c2C#N)C[C@H]1C 106839970 XNXGJSRKJJBFSV-NEPJUHHUSA-N 277.343 1.589 30 40 CDEB C=CCN1C(=O)/C(=C/NN2CCCCC2)C(O)=NC1=S 18039605 BGCBNNGUNDSLOZ-MDZDMXLPSA-N 294.380 1.130 30 40 CDEB Cc1nc(N2CCN(C)CC2)c(C#N)c2c1CCCC2 6764622 NAGNGYHXEHSRDL-UHFFFAOYSA-N 270.380 1.892 30 40 CDEB CC(=O)N(CCc1ccccc1)C/C(O)=N/c1ncn[nH]1 90367663 CJDVHBUOAXJPFW-UHFFFAOYSA-N 287.323 1.484 30 40 CDEB N#Cc1cccc(CN2CCN(C(=O)[C@H]3CCCO3)CC2)c1 16379203 HFGAYLJKUYWVCL-MRXNPFEDSA-N 299.374 1.381 30 40 CDEB N#Cc1ncn(-c2ccc([N+](=O)[O-])c(OC(F)F)c2)n1 92583695 ZWRKHXBRHXTBMV-UHFFFAOYSA-N 281.178 1.649 30 40 CDEB C=C(C)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 9501610 OHERRLLUGGKXAR-OAHLLOKOSA-N 256.305 1.956 30 40 CDEB C=CCOc1ccc(/C=C2/NC(=S)NC2=O)cc1 33488150 NNEDBPFIFLGKCT-DHZHZOJOSA-N 260.318 1.597 30 40 CDEB CC1=CC(=O)[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]1(O)CO 35454909 YMOQABSTCGJNMC-DHMWGJHJSA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro O=CC1(S(=O)(=O)c2cccs2)CCOCC1 217932471 BGLMPABHIBAIIB-UHFFFAOYSA-N 260.336 1.270 30 40 CDEB COc1ccc(C/C(N)=N\O)cc1Br 49596198 YVLVPYKHWGSIRL-UHFFFAOYSA-N 259.103 1.747 30 40 CDEB C=CCn1c(S[C@H]2CCCC[C@@H]2O)n[nH]c1=O 93904425 JOQANTCBVAGKNA-IUCAKERBSA-N 255.343 1.153 30 40 CDEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)N(C)C)C2 96050034 DIOPZUNDIRZOGB-HNNXBMFYSA-N 279.384 1.701 30 40 CDEB C=CCN1CCN(C)C(=O)[C@]12CCN(Cc1ccco1)C2 96076904 YCMOAOHZUBTKKJ-MRXNPFEDSA-N 289.379 1.184 30 40 CDEB C=CCNC(=O)COc1ccc(-c2cnn(C)c2)cc1 252487057 HRMGPMKEOHDFTJ-UHFFFAOYSA-N 271.320 1.768 30 40 CDEB C#CCNC(=O)NC[C@@H]1CCN(c2cccc(OC)c2)C1 69439689 WDJAFTYHCNPVDO-ZDUSSCGKSA-N 287.363 1.454 30 40 CDEB CC(C)C(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1 306755029 OJVKQPZSJQAWAL-UHFFFAOYSA-N 264.134 1.479 30 40 CDEB C=C1[C@@H](O)C[C@@H]2[C@H](O)[C@@]3(C)CCC(C)(C)[C@H]3[C@@]12O 5410981 MSSZYRMGVCIJLX-ZLSAFIHNSA-N 252.354 1.472 30 40 CDEB Oc1ccc(O)c(/C=N/N=C/c2cc(O)ccc2O)c1 1582564 KBYIKRLTZPHCFU-BGPOSVGRSA-N 272.260 1.962 30 40 CDEB C#Cc1cccc(NC(=O)CNC(=O)c2ccco2)c1 24924848 SHHWTQUASSJDEW-UHFFFAOYSA-N 268.272 1.629 30 40 CDEB C#CCNC(=O)[C@@H](C#N)C(=O)C[C@@H](C)c1ccc(F)cc1 101118527 YEPNLCZJZQXQTQ-RISCZKNCSA-N 286.306 1.778 30 40 CDEB O/N=C1/C2CN3CCN(C2)CC1(Cc1ccccc1)C3 100311234 UEFUIEZXDLTNPY-ICFOKQHNSA-N 271.364 1.307 30 40 CDEB O=C1CSc2ccccc2N1C/C(O)=N/c1ncn[nH]1 23142102 WIOMZSXBHIQVLO-UHFFFAOYSA-N 289.320 1.532 30 40 CDEB N#Cc1ccc(OCCn2cnc([N+](=O)[O-])c2)cc1 24746305 XQZVXUNMKUCIKS-UHFFFAOYSA-N 258.237 1.742 30 40 CDEB N#CC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1 58158703 ZIWFROHIEFFTIX-UHFFFAOYSA-N 281.315 1.904 30 40 CDEB N/C(=N/CCc1nc2ccccc2[nH]1)N1CCSCC1 69514420 VXHAGEUDMKCSJM-UHFFFAOYSA-N 289.408 1.469 30 40 CDEB CN1NC(=N)/C(=N\Nc2ccc(Cl)cc2)C1=N 3767457 NIIQQQYHXYTGAT-GBVPVGIZSA-N 250.693 1.512 30 40 CDEB CCOC(=O)[C@H](CS)NC(=O)OCc1ccccc1 3997374 IWZJZGRUIZUKJJ-NSHDSACASA-N 283.349 1.774 30 40 CDEB COc1cc2c(cc1/C=N/NC(N)=S)O[C@H](C)C2 4338739 FENAQKIYOIINME-IOCLVDNSSA-N 265.338 1.186 30 40 CDEB C/C(=N\Nc1ccc2nncn2n1)c1ccccn1 4899000 NPSXXNUFHOMKDH-OQLLNIDSSA-N 253.269 1.355 30 40 CDEB CCOC[C@@H](O)COc1ccc(C#N)cc1Cl 69278855 HTIAJIGUHSIQID-SNVBAGLBSA-N 255.701 1.988 30 40 CDEB C#CCOc1ccc(N(C)C(=O)c2cc(C)[nH]c(=O)c2)cc1 96495041 JEIHPLMZTPHADM-UHFFFAOYSA-N 296.326 1.972 30 40 CDEB COC(=O)CN(CC#N)C(=O)c1ccc(Cl)s1 72291708 XBSDBMRBDTWAGX-UHFFFAOYSA-N 272.713 1.540 30 40 CDEB C[C@H](Cn1cccn1)Nc1ncnc2c1cnn2CCC#N 97200180 OPIIKNRLGWBRKV-LLVKDONJSA-N 296.338 1.437 30 40 CDEB Cc1ccccc1[C@@H](C#N)NC(=O)CCCn1cncn1 79049698 JKRMMBFMDGAMTK-CQSZACIVSA-N 283.335 1.748 30 40 CDEB C[C@H](CC#N)N(C)CC(=O)NCCOc1cccc(F)c1 75110246 DNBQHJHRXJUSRQ-GFCCVEGCSA-N 293.342 1.555 30 40 CDEB CCc1nnc(S)n1/N=C/c1ccc(OC(C)=O)cc1 408858219 NPUVWKIGEFVEBM-RIYZIHGNSA-N 290.348 1.937 30 40 CDEB C#CCNC(=O)c1csc(I)c1 69869919 WEQSVQNBXICOFA-UHFFFAOYSA-N 291.113 1.716 30 40 CDEB C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)C[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21 31165946 WFAAGXPGVHXCKA-RGOPTCMMSA-N 264.321 1.182 30 40 CDEB biogenic,in-vitro CCNC(=S)N/N=C/c1cc2c(cc1C)OCO2 33727741 NHDRBYXBHQERHS-MKMNVTDBSA-N 265.338 1.542 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1cccc(F)c1 218584850 QUFHTXMXTIAHLC-WOPDTQHZSA-N 253.298 1.866 30 40 CDEB CC(=O)N1CC[C@H](OS(=O)(=O)c2ccc(C)cc2)C1 79436857 WIAHQQQSWYCFKR-LBPRGKRZSA-N 283.349 1.321 30 40 CDEB N#Cc1ccc(CN(CC(N)=O)C2CCCC2)cc1 47274446 XIVNUYWTSCOWBJ-UHFFFAOYSA-N 257.337 1.788 30 40 CDEB CC[C@@H](/C(=N/O)c1ccccc1F)S(C)(=O)=O 96524571 FNXILFLLPSZFSC-GYXQTMOZSA-N 259.302 1.827 30 40 CDEB C=C(C)C#C[C@](O)(C(=O)OC1CCN(C)CC1)C(C)C 5442694 CFZMIFMEOHIJET-MRXNPFEDSA-N 279.380 1.590 30 40 CDEB C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](O)[C@@H]12 5202227 NKXCPQWCIOWQOE-FSTWUICMSA-N 264.321 1.182 30 40 CDEB CS(=O)(=O)O[C@H]1CC[C@H]2CCC[C@]1(C(=O)O)C2 5080669 TVTMWEQQIUOVLB-YWVKMMECSA-N 262.327 1.386 30 40 CDEB CC(C)(O)[C@@H]1COC2=C1C(=O)c1ccccc1C2=O 5351398 FZEWOHZQRSNZBB-SNVBAGLBSA-N 258.273 1.737 30 40 CDEB COC(=O)[C@@H]1[C@@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N 13406512 MJWXFVHRRPFWRM-INWMFGNUSA-N 286.331 1.704 30 40 CDEB C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccccc1 21913989 VOBJXPPOIOFWSE-SNVBAGLBSA-N 255.281 1.027 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)NC[C@@H]1CCCNC1 70430887 CBSZBEUNGXNPIE-CYBMUJFWSA-N 293.392 1.145 30 40 CDEB CN1CCOC(=O)/C1=N/Nc1cccc(C(F)(F)F)c1 103719282 PTJBCFROZMTASY-YVLHZVERSA-N 287.241 1.919 30 40 CDEB C[C@@H]1CCCC[C@@H]1OCCn1cc(C#N)c(O)nc1=O 48229556 XTVGYFWMWIGBQH-PWSUYJOCSA-N 277.324 1.416 30 40 CDEB O=c1cn[nH]c(=S)n1/N=C/c1c(F)cccc1Cl 5181940 AEKOXPHNFYYCNV-LNKIKWGQSA-N 284.703 1.976 30 40 CDEB CC(C)(C)[S@@](=O)CCNC(=O)C1(C#N)CCCC1 71900275 ZMRWNDHTUIZIFW-GOSISDBHSA-N 270.398 1.734 30 40 CDEB CN(C)C(=NCCOc1cccc(F)c1)N(C)C 72272469 DUWXNVDIXKFLOT-UHFFFAOYSA-N 253.321 1.684 30 40 CDEB CN1CC[C@H]2CCN(C(=O)c3cccc(CC#N)c3)[C@@H]2C1 95466536 YIRGTKZLMVPVKV-GOEBONIOSA-N 283.375 1.919 30 40 CDEB C[C@@H](C/N=C(/N)N1CCSCC1)CN1CCCCC1 75127923 IAGQYOKDTBIOKS-ZDUSSCGKSA-N 284.473 1.472 30 40 CDEB Cc1nc(NC(=O)c2ccc(C#N)cn2)ccc1[N+](=O)[O-] 79111091 LBQAONUZKCVMQJ-UHFFFAOYSA-N 283.247 1.817 30 40 CDEB C=CCNS(=O)(=O)c1ccc(NC2CC2)c(C(=O)O)c1 217567800 XOADBTVYJZUXDR-UHFFFAOYSA-N 296.348 1.423 30 40 CDEB O=C(/C=C/c1cccc(F)c1)ON1C(=O)CCC1=O 97942947 UJDVXOYTLSSUGD-QPJJXVBHSA-N 263.224 1.446 30 40 CDEB C=CCN1Cc2cnn(C)c2[C@@H](COCC2CC2)C1 96100093 SZVWAGPJLFQKHA-CQSZACIVSA-N 261.369 1.932 30 40 CDEB C=CCN(CC(F)(F)F)C(=O)[C@H]1C[C@@H]1C(=O)O 225458039 LLSYWWNEWVZVNU-BQBZGAKWSA-N 251.204 1.284 30 40 CDEB CC1(C)OB(c2cc(F)c(F)c(CO)c2)OC1(C)C 1776010749 UYCNBAKSIOBRHZ-UHFFFAOYSA-N 270.084 1.756 30 40 CDEB N=C(N)c1ccc(/N=C(\N)Nc2ccc(C(=N)N)cc2)cc1 5933192 GNCFBELKTZXQJO-UHFFFAOYSA-N 295.350 1.313 30 40 CDEB Cc1nc2ccccc2nc1-c1nc(N)nc(N)c1C#N 16265558 CAVTWBHLJZIFGY-UHFFFAOYSA-N 277.291 1.431 30 40 CDEB CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)o1 101021333 JKEFVYOUOGWBIH-QHYHBBFYSA-N 299.330 1.487 30 40 CDEB C=CCN(CC=C)S(=O)(=O)c1ccsc1C(=O)O 36904905 WWAWMTFAGRZWBN-UHFFFAOYSA-N 287.362 1.809 30 40 CDEB C/C(CC(=O)Nc1cccc(Cl)c1C)=N\N=C(N)N 6483644 ALBZJEQXIILZJS-REZTVBANSA-N 281.747 1.626 30 40 CDEB C#CCNC(=O)c1ccc(OC[C@H]2CCCO2)cc1 22760476 HKFRPXMTMFLLCG-CQSZACIVSA-N 259.305 1.607 30 40 CDEB C[C@@H]1C[C@H]1C(=O)[C@@H](C#N)c1nnc2n1CCCCC2 60851174 QZRRLBSCSLZDHO-GMTAPVOTSA-N 258.325 1.837 30 40 CDEB C=CCN/C(S)=N/N=C\c1ccc(C(=O)O)cc1 12363495 VQMZQWICFVZKMK-ZSOIEALJSA-N 263.322 1.780 30 40 CDEB C=CCNC(=O)c1cc(OC)c(OC)cc1OC 15508941 ROMLHYWBSGRQBM-UHFFFAOYSA-N 251.282 1.628 30 40 CDEB COc1cc([C@H]2NC(=O)N(N)C(C)=C2C(C)=O)ccc1O 408730261 GMGAOWBTOYHYAN-CYBMUJFWSA-N 291.307 1.204 30 40 CDEB O=C1N/C(=N\N=C/C=C\c2ccccc2)S[C@H]1CCO 36092247 ZARVRCXUBPZMEH-ZFYUMLIZSA-N 289.360 1.656 30 40 CDEB COC(=O)C1=C(C)N/C(=N\C#N)N[C@H]1c1ccc(C)cc1 72467766 PCXXFALJLBAPDH-ZDUSSCGKSA-N 284.319 1.513 30 40 CDEB O=C(NCC#CCN1CCCC1)NCc1ccc(F)cc1 75164692 LUIABYATVGFGMG-UHFFFAOYSA-N 289.354 1.724 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)COC 225632999 MIIJULDGEAZMMF-MGPQQGTHSA-N 279.361 1.743 30 40 CDEB C=CCOc1cc(OC)ccc1C(=O)N1CC(N(C)C)C1 135206521 RKBVLFGVJACEQH-UHFFFAOYSA-N 290.363 1.646 30 40 CDEB Cn1c(C(=O)N2CC[C@H]3O[C@H]3C2)cc2cc(F)ccc21 95097628 OOKDZFQLODGDJD-KGLIPLIRSA-N 274.295 1.931 30 40 CDEB Cc1ccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)cc1C 256048679 VMBTXHONYZUGPC-UHFFFAOYSA-N 296.378 1.508 30 40 CDEB N#Cc1ccc(S(=O)(=O)N[C@H](C#N)C2CC2)c(Cl)c1 96005680 GCVSCRGFSAYBOA-LLVKDONJSA-N 295.751 1.792 30 40 CDEB N#Cc1cnc(N2CC(n3nccn3)C2)c(Cl)c1 1888857040 ULACBNWTVUKKJL-UHFFFAOYSA-N 260.688 1.259 30 40 CDEB C#CCn1ccn(-c2ccc(C)c(Cl)c2)c(=O)c1=O 1888928975 RSZWPLSBRUWLGA-UHFFFAOYSA-N 274.707 1.594 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)C1(C#N)CCCC1)C2 1565550132 QTORKPAXDXNWGT-UHFFFAOYSA-N 273.380 1.791 30 40 CDEB N#Cc1cnc(N2CCN(c3ccccc3)CC2)nc1N 159758 SMKUORULTDJWFK-UHFFFAOYSA-N 280.335 1.257 30 40 CDEB COc1ccccc1-c1c(C)nn2c(=N)c(C#N)n[nH]c12 104016278 GMAKCTDUJGATKY-UHFFFAOYSA-N 280.291 1.393 30 40 CDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@H](C)C(C)C)c1C#N 32776385 SEDUXKLHLRKMNC-MRVPVSSYSA-N 294.380 1.203 30 40 CDEB O/N=C(\CCN1CCOCC1)c1ccc2c(c1)OCCO2 41195322 YVGIADYRDRQDFS-DTQAZKPQSA-N 292.335 1.358 30 40 CDEB C=CCn1nnc(NC(=O)c2ccccc2[N+](=O)[O-])n1 10010759 YQLNFUISUXYGQK-UHFFFAOYSA-N 274.240 1.020 30 40 CDEB COC(=O)C1=C(O)c2cc(C)c(C)c(C#N)c2NC(=O)C1 104266671 CXZMHSMNJZPCEP-UHFFFAOYSA-N 286.287 1.959 30 40 CDEB CN(C)CCNC1=C(Cl)C(=O)c2ccccc2C1=O 1756551 ZEYYTNKEDFUTRS-UHFFFAOYSA-N 278.739 1.667 30 40 CDEB CCOc1ccccc1CC/N=C(/N)N1CCSCC1 104193560 MVOMRXISHMRHFA-UHFFFAOYSA-N 293.436 1.991 30 40 CDEB C=CCNC(=O)CSc1nc2sccc2c(=O)n1C 28625199 UCIISZHXRVUNDV-UHFFFAOYSA-N 295.389 1.389 30 40 CDEB C=CCN1C(=O)C(=O)N(Cc2ccccc2C)C1=O 48332342 YAXXNVLHHPNGGY-UHFFFAOYSA-N 258.277 1.472 30 40 CDEB C=CCNC(=O)NCc1ccccc1OCCOC 48844385 XHNRRFJGZSIFBQ-UHFFFAOYSA-N 264.325 1.697 30 40 CDEB CCN(CCC#N)CN1C(=O)c2ccccc2C1=O 49389435 OZEIMVOYVUJTHZ-UHFFFAOYSA-N 257.293 1.476 30 40 CDEB CC1=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]1(O)CO 49563536 YMOQABSTCGJNMC-NZBPQXDJSA-N 268.353 1.042 30 40 CDEB biogenic C=CCN(CC=C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 7667700 PDSKRQSLQSDBDY-UHFFFAOYSA-N 293.348 1.219 30 40 CDEB COc1ccc(S(=O)(=O)NC2(C#N)CC2)c(C)c1F 96008377 AEEMHCCLSLKXOG-UHFFFAOYSA-N 284.312 1.477 30 40 CDEB C=CC/N=C(\NCCCN1CCOC1=O)N[C@@H](C)CC 75583127 MRHBQIMPTWBYAJ-LBPRGKRZSA-N 282.388 1.348 30 40 CDEB Cc1ccn(CCOc2ccccc2C#N)c(=O)c1C#N 97375762 QXZHVZFTGWQGSB-UHFFFAOYSA-N 279.299 1.979 30 40 CDEB N#CCc1ccc(C(=O)N2CCCC[C@H]2C(=O)O)cc1 95989368 CBWFIWLPGIZRPX-ZDUSSCGKSA-N 272.304 1.832 30 40 CDEB CC(C)(C)CN(CCCO)C(=O)c1ccc(C#N)[nH]1 95994388 INLOAPCVVJZYHR-UHFFFAOYSA-N 263.341 1.757 30 40 CDEB N#C[C@@](CCC(=O)O)(c1ccccc1)N1CCOCC1 72210165 DQWQATPDHDLYSP-HNNXBMFYSA-N 274.320 1.602 30 40 CDEB C#CCNC(=O)N1CCC([C@H](O)c2ccc(F)cc2)CC1 78714650 STLULBXQMJONNL-OAHLLOKOSA-N 290.338 1.914 30 40 CDEB CNC(=O)C(C)(C)CN[C@H](C)c1cccc(C#N)c1 183839048 SCZHHCJRYSLGQL-LLVKDONJSA-N 259.353 1.981 30 40 CDEB C[S@](=O)c1ccc(CNc2nccnc2C#N)cc1 80246695 PZYPRTOVCBFULV-LJQANCHMSA-N 272.333 1.698 30 40 CDEB COC[C@@]1(C(=O)O)CCCN(C(=O)C2(C#N)CCCC2)C1 262906909 MUBLOXSHNKZECN-OAHLLOKOSA-N 294.351 1.410 30 40 CDEB C=CCN[C@H](CC(=O)Nc1ccc(F)cc1)C(=O)O 5830741 FKFHGTPYRFBJDT-LLVKDONJSA-N 266.272 1.383 30 40 CDEB O=S1(=O)CC[C@H](N/N=C/C(Cl)(Cl)Cl)C1 5612940 ADZINHWRVGNULP-PKLKZBOMSA-N 279.576 1.119 30 40 CDEB CCOc1ccc(/C=N/N2CCN(C)CC2)cc1OC 3225882 XFQWVYQCNFFACR-FOWTUZBSSA-N 277.368 1.675 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)CCC(=O)c1ccccc1 102708206 FFTQYEAKPKJQJD-NSHDSACASA-N 258.277 1.104 30 40 CDEB CCOC(=O)[C@]1(C)O[C@@H]1c1ccc2c(c1)OCO2 1733590 BRILFEZHPXQINW-DGCLKSJQSA-N 250.250 1.808 30 40 CDEB in-vitro C#CCNC(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1 12897169 FIWNOONLLUAFDN-ZDUSSCGKSA-N 285.347 1.680 30 40 CDEB C=CCNC(=O)COC(=O)c1cccc(NC(C)=O)c1 3461632 INUQCRLFKGCZCC-UHFFFAOYSA-N 276.292 1.104 30 40 CDEB Cc1cc(C(F)(F)F)n2ncc(/C(N)=N/O)c2n1 13644243 DUYBUWMQWXMSQR-UHFFFAOYSA-N 259.191 1.151 30 40 CDEB COC[C@@](C)(C#N)NC(=O)c1cc(C)ccc1[N+](=O)[O-] 95441838 PBPFJOWJOISUCT-CYBMUJFWSA-N 277.280 1.562 30 40 CDEB N#Cc1cnn(C(=O)C[C@H]2CCOc3ccccc32)c1N 78815004 PWCPBEPUUFYGAF-SNVBAGLBSA-N 282.303 1.934 30 40 CDEB CCCN(CC(=O)O)C(=O)c1cccc(CC#N)c1 95970019 MTSLAHLDSHVUOG-UHFFFAOYSA-N 260.293 1.689 30 40 CDEB CC(C)CC/N=C(\N)Nc1ccc([N+](=O)[O-])cn1 225236960 SPDGNNWVLDEUIY-UHFFFAOYSA-N 251.290 1.763 30 40 CDEB COC(=O)N1C(C)=C[C@@H]2C=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 45069406 JYWGUCJBMKUHHT-RYUDHWBXSA-N 293.286 1.594 30 40 CDEB CN(/C(N)=N/CCCN1CCc2ccccc21)C1CC1 195559298 YNGUTYTXOCAHQV-UHFFFAOYSA-N 272.396 1.848 30 40 CDEB C=CCO[C@H]1CCN(C(=O)c2c(N)cccc2[N+](=O)[O-])C1 97372829 QDRAEMDXSSAXGL-JTQLQIEISA-N 291.307 1.594 30 40 CDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1cccc(OC)n1 96482978 ITVJZLIIXOGMII-CYBMUJFWSA-N 290.363 1.981 30 40 CDEB CN1CC[C@@]2(COCCN(Cc3cccc(C#N)c3)C2)C1 96201917 GUPRGULFAOASTP-QGZVFWFLSA-N 285.391 1.712 30 40 CDEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1cc(C)on1 96063945 BRZDLCVJHMWXRD-QWHCGFSZSA-N 261.325 1.458 30 40 CDEB C=CCN1C(=O)CCC12CCN(Cc1cnn(C)c1)CC2 96228087 GQCSPKQMSODHAB-UHFFFAOYSA-N 288.395 1.563 30 40 CDEB C(=N\N1CCN(c2ccccn2)CC1)\c1ccncc1 5033221 DQXKFWIPNYNTJG-AQTBWJFISA-N 267.336 1.633 30 40 CDEB C=C(C[n+]1ccc(N(C)C)cc1)[n+]1ccc(N(C)C)cc1 5342441 CGPRXRKODGKMCC-UHFFFAOYSA-N 284.407 1.565 30 40 CDEB O=C(N[C@]12CC[C@H](O)[C@H](SC1)/C2=N/O)c1ccccc1 13382233 ZRAMYULQCSXFBX-DPDCBHIYSA-N 292.360 1.256 30 40 CDEB Cc1cccc(-c2noc(Cn3cnc(C#N)n3)n2)c1 32329562 PEKQFWMVEQUZBW-UHFFFAOYSA-N 266.264 1.557 30 40 CDEB N#CCc1ccc(NC(=O)CN2CCCC2=O)cc1 61058838 SSLHFQBDKWRTME-UHFFFAOYSA-N 257.293 1.314 30 40 CDEB O=C(O)/C(O)=C/C(=O)c1ccc2c(c1)OCCO2 100487028 PXVGKLGOADHWIZ-TWGQIWQCSA-N 250.206 1.167 30 40 CDEB Cc1ccc(NC(=O)CO/N=C(/N)c2cccnc2)cc1 40555862 FYEMITFKKKXCMN-UHFFFAOYSA-N 284.319 1.666 30 40 CDEB COc1ccc(N/N=C(\C(C)=O)N2CCOCC2)cc1 101634721 IYTBLSFIYAVGFI-JQIJEIRASA-N 277.324 1.342 30 40 CDEB O=C(N[C@]12CC[C@@H](O)[C@H](SC1)/C2=N/O)c1ccccc1 100576189 ZRAMYULQCSXFBX-PQNIEIBQSA-N 292.360 1.256 30 40 CDEB N#Cc1cnc(NOCc2ccc([N+](=O)[O-])cc2)nc1 1396398 GPDPLWKMCSMUMZ-UHFFFAOYSA-N 271.236 1.800 30 40 CDEB N#Cc1cccc(COC(=O)CNC(=O)c2ccco2)c1 24966048 PJFGMABGKJKVEZ-UHFFFAOYSA-N 284.271 1.624 30 40 CDEB N#Cc1c(CCCNCc2cccc3c2OCO3)n[nH]c1N 44948639 TWKWAFRWVCYXOT-UHFFFAOYSA-N 299.334 1.315 30 40 CDEB CC(=O)N1CCC[C@H]1[C@H]1CCCN1c1ccc(C#N)cn1 69589354 ARRIECYEYQOKCB-LSDHHAIUSA-N 284.363 1.933 30 40 CDEB N#Cc1ncn(C(=O)c2ccc(Cl)cc2)c1C#N 4023919 BSNQLRWJACOEGI-UHFFFAOYSA-N 256.652 1.968 30 40 CDEB CN(C)/C=N/c1nc2nccc(-c3ccncc3)n2n1 4041398 COSTTZMKAXSVJK-CXUHLZMHSA-N 267.296 1.408 30 40 CDEB Cc1nn(C)c(C)c1-c1cc(C(=O)O)n2ncc(C#N)c2n1 13645370 PQIHVXKRNRHRML-UHFFFAOYSA-N 296.290 1.317 30 40 CDEB COc1ccc(Cn2cnc(C#N)n2)cc1Br 14144329 VQXTYWPZOLJJGZ-UHFFFAOYSA-N 293.124 1.969 30 40 CDEB CN(C)c1ccc(/C=N/NC2=NC(=O)CS2)cc1 16186359 AOFVYOCIKCHIBD-NTUHNPAUSA-N 262.338 1.306 30 40 CDEB CNS(=O)(=O)C[C@H]1CCCN1c1cccc(F)c1C#N 96455850 VSSBAWGECKXWRF-SNVBAGLBSA-N 297.355 1.215 30 40 CDEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCOC2)c(Cl)c1 96500096 HDQNASJPQCBLRS-SECBINFHSA-N 286.740 1.279 30 40 CDEB C#CCNC(=O)C[C@H]1CN(Cc2ccccc2)CCO1 71916711 MVUMULAVYLWGEJ-HNNXBMFYSA-N 272.348 1.027 30 40 CDEB C[C@@H]1[C@@H](C)[S@@](=O)CCN1C(=O)Nc1ccc(C#N)cc1 76938634 GHLUNECJYALVBW-SUTOTMHJSA-N 291.376 1.931 30 40 CDEB COc1ccc(S(=O)(=O)N(C)CC#N)c(C)c1C 95939303 VPNSNCKFKFLDAB-UHFFFAOYSA-N 268.338 1.456 30 40 CDEB C[C@H]1C[C@@H](C)CN(C2=NC(=O)[C@H](C#N)C3(CCCC3)N2)C1 37065722 GFBUCFKEKZWDOF-XQQFMLRXSA-N 288.395 1.903 30 40 CDEB COC(=O)[C@H]1CCCN1CCOc1ccc(CC#N)cc1 79311391 CJRQUALMPMLPPU-OAHLLOKOSA-N 288.347 1.769 30 40 CDEB CC(C)C[C@@H](/C(O)=N/c1ncn[nH]1)N1CCCCC1=O 88290942 QLUJXYNWCKLFIO-JTQLQIEISA-N 279.344 1.820 30 40 CDEB COC(=O)[C@H]1C[C@H]1C(=O)N[C@@]1(C#N)CCC[C@H](C)C1 96408481 ZPOVTACKNBFZPJ-MIJXAVMKSA-N 264.325 1.384 30 40 CDEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1cc(F)ccc1F 96441803 GLFNNQUGCMKUQS-CBAPKCEASA-N 275.276 1.984 30 40 CDEB C=CC1CCN(CCC(=O)N2CCN(C)CC2)CC1 225770546 HBOVGPURDURBQH-UHFFFAOYSA-N 265.401 1.049 30 40 CDEB N/N=C(/c1ccccc1)c1nc(-c2ccccc2)nnc1O 17119693 LUJKGVQEJKBERM-UYRXBGFRSA-N 291.314 1.955 30 40 CDEB NC(=O)COc1ccc(/C=N/Nc2ccccc2)cc1 6282395 UOMOPKPGZHENTI-LICLKQGHSA-N 269.304 1.997 30 40 CDEB CN(C/C(O)=N/c1ncn[nH]1)C(=O)c1ccccc1 26258098 HBWWJIIPZZOMHK-UHFFFAOYSA-N 259.269 1.165 30 40 CDEB C=CCO[C@@H]1CN(C(=O)c2ccc(C)nc2)[C@@H]2COC[C@H]12 503761441 NEMSDKIPTLBUPA-RRFJBIMHSA-N 288.347 1.432 30 40 CDEB C[C@H]1CN(CC(=O)NC2(C#N)CCCCC2)C[C@H](C)O1 40460825 NHXBRGPKLHSDKY-STQMWFEESA-N 279.384 1.438 30 40 CDEB COC1=CC(=O)C(c2cc(O)c(OC)cc2O)=CC1=O 1580589 VUBZGTFJMDIVTG-UHFFFAOYSA-N 276.244 1.172 30 40 CDEB C/N=C1\S[C@H](CC(=O)Nc2ccc(O)cc2)C(=O)N1C 101127040 OCUPHUNNIVLKGV-YAWLZAOSSA-N 293.348 1.280 30 40 CDEB OC[C@@H](O)[C@@H](O)/C=N/Nc1cc(Cl)ccc1Cl 4946079 YKZITUWWSXOTOH-URMJJGNFSA-N 279.123 1.105 30 40 CDEB COC(=O)c1cc(-c2ccccn2)nc(O)c1C#N 8655359 ZGPDCFSKHYGUCA-UHFFFAOYSA-N 255.233 1.507 30 40 CDEB C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)[C@@H]1CCCO1 28326969 HJNKRYQVIOWRFO-MFKMUULPSA-N 280.349 1.404 30 40 CDEB CCOCCO[C@H](C)C(=O)N[C@@H](C#N)CC(C)C 69485528 AYKPGCRWCDTROC-VXGBXAGGSA-N 256.346 1.482 30 40 CDEB CCCn1nc(C(=O)OCC#N)c2ccccc2c1=O 3563109 RFXAAUSKLVQMCT-UHFFFAOYSA-N 271.276 1.487 30 40 CDEB Oc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1 4106440 BGFMWJDEKXHWRD-YAXRCOADSA-N 254.253 1.505 30 40 CDEB OCC#Cc1csc(CN2CCC3(CCNCC3)C2)c1 67741279 YWQOIJXHSQGDRR-UHFFFAOYSA-N 290.432 1.667 30 40 CDEB C=CCNC(=O)CN[C@]1(CO)C[C@@H](C)CC(C)(C)C1 80900768 SECGSXDOASSEHK-SWLSCSKDSA-N 268.401 1.456 30 40 CDEB C=CCNC(=O)CCOc1nn(C)c2ccccc12 226865046 CMMCTZOTHFFAHL-UHFFFAOYSA-N 259.309 1.644 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O 225658534 IMLPHWDQHQIESY-FRRDWIJNSA-N 297.763 1.949 30 40 CDEB CC(C)CC/N=C(\N)Nc1ncccc1[N+](=O)[O-] 225243812 XPWRMEROPHGBTQ-UHFFFAOYSA-N 251.290 1.763 30 40 CDEB CCc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1 97942949 SJONBQGXAJNVBF-JXMROGBWSA-N 273.288 1.869 30 40 CDEB CC[C@H](C)n1cnc(S(=O)(=O)NC2(C#N)CCCC2)c1 92352736 CXNRUNDIOPQQCL-NSHDSACASA-N 296.396 1.969 30 40 CDEB CCN(CC)c1ccc(/C=N/Nc2nnc(C)n2N)cc1 5736494 RSMPRCWNJJOTRV-MHWRWJLKSA-N 287.371 1.593 30 40 CDEB C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)/C=C(\C)CC[C@H]1O 12872046 KNEQPJSDSYNUHP-CCCOFDIUSA-N 264.321 1.492 30 40 CDEB biogenic,in-vitro CC(=O)C1=C(O)C(=O)O[C@H]1c1ccc([N+](=O)[O-])cc1 17860266 IJOFKCGVEYBIRU-NSHDSACASA-N 263.205 1.594 30 40 CDEB CCc1nnc(S)n1/N=C/c1ccc(O)c(OC)c1 5410336 IIIVNSWQTADEPH-NTUHNPAUSA-N 278.337 1.726 30 40 CDEB CCOC(=O)c1ccccc1N/N=C1\C(=O)NN=C1C 5462071 XDFIPBDHKVPZEJ-UHFFFAOYSA-N 274.280 1.137 30 40 CDEB C#Cc1cccc(NC(=O)[C@@H]2CCCN2C(C)=O)c1 12894590 VQCVFBZQYFIJRM-AWEZNQCLSA-N 256.305 1.617 30 40 CDEB N#Cc1ccc(N2CC[C@H](COc3cnccn3)C2)nc1 2298184023 JCVOMKVNRZBPOV-ZDUSSCGKSA-N 281.319 1.649 30 40 CDEB CCOC(=O)C1=C2SCCN2C(=O)[C@@H](C#N)C1(C)C 792103 SVZVBCZZTOZLJH-MRVPVSSYSA-N 280.349 1.516 30 40 CDEB O/C(=N\c1nn[nH]n1)c1ccccc1Br 6528494 AFEMGANWHMTEEC-UHFFFAOYSA-N 268.074 1.599 30 40 CDEB N#Cc1cccc(S(=O)(=O)NCCc2ccccn2)c1 19479438 DNZWTZGLSSHAEY-UHFFFAOYSA-N 287.344 1.474 30 40 CDEB O=C(Cc1ncc(C(F)(F)F)cc1Cl)NO 1385449 JSNRXTDDQJYUHY-UHFFFAOYSA-N 254.595 1.802 30 40 CDEB C=CCNC(=O)Nc1ccccc1CN1CCOCC1 48146825 OITQDVZHMJJDCC-UHFFFAOYSA-N 275.352 1.826 30 40 CDEB Cc1c(C(=O)NCC#N)cnn1-c1ccc(F)cc1 58213084 FAMXSDWJWQENHL-UHFFFAOYSA-N 258.256 1.573 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccs1 408720057 WRJJVHFPCWLLLT-LYXRRNEKSA-N 272.329 1.889 30 40 CDEB C=CCNC(=O)N[C@@H]1OC(=O)c2c1ccc(OC)c2OC 4028870 IYIVCABIQHUMPU-GFCCVEGCSA-N 292.291 1.358 30 40 CDEB biogenic C=CCNC(=O)[C@H](C)N(C)Cc1cccc(OC)c1 65523845 DMBGZOLYOMRYGU-LBPRGKRZSA-N 262.353 1.818 30 40 CDEB C=CCNC(=S)NS(=O)(=O)c1ccc(CC)cc1 4538078 PXTZJIRDYZYRDC-UHFFFAOYSA-N 284.406 1.588 30 40 CDEB C/C(=N\Nc1ccc2nncn2n1)c1ccc(O)cc1 4898737 JLQBLNMHVXZEJN-OQLLNIDSSA-N 268.280 1.666 30 40 CDEB N#C[C@@H](OC(=O)c1ccc(-n2ccnc2)cc1)[C@H]1CCOC1 96013303 FGPYHEUSRBUHGK-DZGCQCFKSA-N 297.314 1.958 30 40 CDEB C[C@@H](O)CN1CCN(Cc2ccccc2C#N)C[C@H]1C 71864204 XKLRYDNEUKAUFK-ZIAGYGMSSA-N 273.380 1.445 30 40 CDEB C=C[C@@H](C)NS(=O)(=O)c1ccc(OC)c(F)c1C 97084073 SFJCLSJTLVCPAX-MRVPVSSYSA-N 273.329 1.996 30 40 CDEB CCN(CC)C(=O)CCCNC(=O)C#Cc1ccccc1 84765846 GRGHJLZXAVLAAU-UHFFFAOYSA-N 286.375 1.803 30 40 CDEB C[C@@H](CC#N)N(C)CC(=O)N1CCC(c2ccccc2)=N1 75110249 RGCJAFQZQAIYAQ-ZDUSSCGKSA-N 284.363 1.857 30 40 CDEB C=CCNC(=O)C(=O)N[C@H](C)c1ccc(F)cc1 22540435 BEHHQNYNUNXBEB-SECBINFHSA-N 250.273 1.305 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccs1 409409742 WRJJVHFPCWLLLT-FSZOTQKASA-N 272.329 1.889 30 40 CDEB CCOCCn1c(C#N)cc(N)c1Br 225889740 YUUHVYHKXUCFSH-UHFFFAOYSA-N 258.119 1.741 30 40 CDEB Cn1ncnc1NS(=O)(=O)c1ccc(C#N)c(Cl)c1 89741210 KICQINYKRQPYNH-UHFFFAOYSA-N 297.727 1.141 30 40 CDEB N#Cc1ccc(CCC(=O)N2CC(Cn3ccnn3)C2)cc1 1775985879 FRSGQIZBAIGATB-UHFFFAOYSA-N 295.346 1.241 30 40 CDEB Cc1nc(C(=O)N2CCC[C@H](C(=O)O)C2)ccc1C#N 37436034 MDRZCKNZKUXZCE-NSHDSACASA-N 273.292 1.199 30 40 CDEB C#CCCNC(=O)c1cccnc1O[C@@H]1CCOC1 244933205 CHFUIENVECCMHB-LLVKDONJSA-N 260.293 1.002 30 40 CDEB N#Cc1ccnc(N2C[C@H]3CCCC[C@]3(CO)C2)c1 2086856811 OVSLYSXJIMHWDX-UKRRQHHQSA-N 257.337 1.942 30 40 CDEB C=CCOc1ccccc1C(=O)NCC(=O)N(C)C 30558969 HNKTUNHQSSRKIJ-UHFFFAOYSA-N 262.309 1.069 30 40 CDEB N#Cc1nc(-c2ccco2)oc1NCCN1CCOCC1 20358197 IKLUKHIRKUOBDV-UHFFFAOYSA-N 288.307 1.550 30 40 CDEB CS(=O)(=O)OCc1cn(-c2ccc(Cl)cc2)nn1 3050993 JUPHKCZZFRSJFL-UHFFFAOYSA-N 287.728 1.397 30 40 CDEB N#Cc1ccsc1NC(=O)Cn1ccccc1=O 12587324 LBEBXLPSORUHMS-UHFFFAOYSA-N 259.290 1.420 30 40 CDEB C=CCNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1 70247446 INJUXLQOOQRFBF-UHFFFAOYSA-N 270.310 1.676 30 40 CDEB C[C@H](Sc1nncn1C)C(=O)Nc1ccc(C#N)cc1 3402797 XVZMUXZWHPFMQV-VIFPVBQESA-N 287.348 1.806 30 40 CDEB N#Cc1cccc(NC(=O)c2ccccc2-n2cnnn2)c1 7265458 YROSETFJKHCBJE-UHFFFAOYSA-N 290.286 1.786 30 40 CDEB C=CCn1c(O)c(CN2CO[C@@H](C)C2)c(C)c(C#N)c1=O 19690860 UVUBHLJJXRZVPS-JTQLQIEISA-N 289.335 1.098 30 40 CDEB N#Cc1ccc(C(=O)N2CC[C@@](O)(C(F)(F)F)C2)cc1 72294418 WGQLTVLLXIDXJI-LBPRGKRZSA-N 284.237 1.698 30 40 CDEB C[C@H]1CCCCN1C(=O)CN(CCC#N)C1CCOCC1 95963084 SQDYHJUNTTZOIW-AWEZNQCLSA-N 293.411 1.782 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccccc2OC)C1=O 409133380 TUKDVOZZERESFG-PKNBQFBNSA-N 258.277 1.774 30 40 CDEB C[C@H]1C[C@@H](C)CN(CC(=O)NC2(C#N)CCCC2)C1 7811157 SKUNRAJKEGATJL-BETUJISGSA-N 263.385 1.917 30 40 CDEB N#Cc1cccc(C(=O)NC[C@H](O)Cc2ccccc2)c1 70639159 OMUZTNZETLRQLD-MRXNPFEDSA-N 280.327 1.892 30 40 CDEB C=CCNC(=S)Nc1nc(C)cc(N2CCCC2)n1 225925635 YIFOLSAPKZONFZ-UHFFFAOYSA-N 277.397 1.858 30 40 CDEB CC(C)Cn1cnc(S(=O)(=O)NC(C)(C)C#N)c1 96502813 BBGUVMURSZVEQA-UHFFFAOYSA-N 270.358 1.120 30 40 CDEB CC#CCN1C(=O)Nc2ccccc2S1(=O)=O 96455253 JCJSOOOIGNDGLK-UHFFFAOYSA-N 250.279 1.246 30 40 CDEB CCCCn1cc(C#Cc2cn(C)nc2C(=O)O)cn1 96525706 RWGOZHBTHHOCIO-UHFFFAOYSA-N 272.308 1.515 30 40 CDEB Cc1ccccc1-n1nc(C#N)c(N2CCN(C)CC2)n1 256045665 AKCOLOJAHURIOB-UHFFFAOYSA-N 282.351 1.199 30 40 CDEB COc1ccc(O)c(/C=N/[C@@H](Cc2c[nH]cn2)C(=O)O)c1 19118051 HIPIWNVHNVOURY-RVWHDZECSA-N 289.291 1.239 30 40 CDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccccc2O)C1=O 3528038 LODIGOARRIKPSG-SJWLEHQBSA-N 261.281 1.447 30 40 CDEB CCCCN1C(=O)C(=O)N(Cc2cccc(C#N)c2)C1=O 26861346 NZOOXVQIGCPOFG-UHFFFAOYSA-N 285.303 1.649 30 40 CDEB N#Cc1ccncc1N1CCN(c2ncccn2)CC1 135588577 LRWVJQABZPJNOC-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB Cc1cc(CCCSc2ccc(/C(N)=N/O)nn2)on1 26422777 OEPZOQCMNRJRDT-UHFFFAOYSA-N 293.352 1.592 30 40 CDEB CCC(N[C@@H](CC)CO)=C1C(=O)CC(C)(C)CC1=O 100731665 PVCMNHBXHHJIDX-JTQLQIEISA-N 267.369 1.969 30 40 CDEB COCC(=O)N1CCCN(c2ccccc2C#N)CC1 46850517 UEHYIBDXGCUGTJ-UHFFFAOYSA-N 273.336 1.243 30 40 CDEB C[C@H]1Oc2ccccc2N(C/C(O)=N/c2ncn[nH]2)C1=O 23141283 XSQPFESGEHFJMV-MRVPVSSYSA-N 287.279 1.207 30 40 CDEB N#Cc1cc(F)c(NC[C@@H]2CCS(=O)(=O)C2)c(F)c1 58282858 SEBRDBZRYVVWJJ-QMMMGPOBSA-N 286.303 1.683 30 40 CDEB Cc1nc(N=C(N)N)sc1C(=O)Nc1ccccc1 58637188 SANWIOHCDCIEKI-UHFFFAOYSA-N 275.337 1.609 30 40 CDEB Cc1cc(C)n(C2CN(c3nnc(C)c(C)c3C#N)C2)n1 69464556 NCPRTLPLCWYDEY-UHFFFAOYSA-N 282.351 1.840 30 40 CDEB C[C@@H]1CN/C(=N\S(=O)(=O)c2ccccc2)S1 5275395 WZFWDDZVSLGBPW-MRVPVSSYSA-N 256.352 1.456 30 40 CDEB N#Cc1cccc(CN2C(=O)c3ccccc3S2(=O)=O)c1 5778732 FOUKTLLOCUYJFL-UHFFFAOYSA-N 298.323 1.903 30 40 CDEB C[C@@H](O)CN(C)S(=O)(=O)c1ccc(C#N)cc1Cl 96005683 OXIYEKWDRUDHGZ-MRVPVSSYSA-N 288.756 1.213 30 40 CDEB CCO/N=C(/N)c1ccc(-n2nc(C)cc2C)nc1 78720215 QSPJKCBKGMGEHP-UHFFFAOYSA-N 259.313 1.541 30 40 CDEB CC(C)(C)CCS(=O)(=O)/N=C(\O)CNC(=O)C1CC1 84169817 BGMGXZBRKISTSJ-UHFFFAOYSA-N 290.385 1.235 30 40 CDEB CC[C@@H](CC#N)NC(=O)Nc1cnn(C[C@@H]2CCCO2)c1 97141427 SRPQKDCQCZBJGK-AAEUAGOBSA-N 291.355 1.876 30 40 CDEB COc1ncnc2c1CN(Cc1ccccc1C#N)CC2 97202475 AGRZZAANDDRXDR-UHFFFAOYSA-N 280.331 1.915 30 40 CDEB Cc1ccc(F)cc1S(=O)(=O)N(C)[C@@]1(C#N)CCOC1 95944066 SKBBMSGJUPNWLN-CYBMUJFWSA-N 298.339 1.437 30 40 CDEB Cc1cc2c(cc1/C=N/n1c(C)nnc1S)OCO2 408861913 VMLSOVSQYKNXJB-WLRTZDKTSA-N 276.321 1.795 30 40 CDEB C=CCNC(=O)c1c(-n2cnnn2)sc2c1CCCC2 32102723 NIVJVMWZDDGYBC-UHFFFAOYSA-N 289.364 1.518 30 40 CDEB CCN(CC)[C@H](CN=C(NC)NC)c1ccsc1 97199643 LZLKZOBOWDDLAC-GFCCVEGCSA-N 268.430 1.926 30 40 CDEB CCOc1cc(CN=C(N(C)C)N(C)C)ccn1 97212308 DKYNJSKSEFELIM-UHFFFAOYSA-N 250.346 1.460 30 40 CDEB C=CCN1CC[C@H](N(C)c2cc(C#N)cc(C)n2)C1=O 588039590 ZMMIESDYSOMJJB-ZDUSSCGKSA-N 270.336 1.485 30 40 CDEB COC(=O)c1ccc(Cn2cnc(C#N)c2C#N)s1 97050349 XIHRTXDKFNFDFV-UHFFFAOYSA-N 272.289 1.523 30 40 CDEB CC[C@H](C)[C@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 5317707 VZRIGTXURHQRMG-JLJPHGGASA-N 289.375 1.878 30 40 CDEB O=C(NCc1ccncc1)/C(=N/O)c1ccccc1 13119605 BPTKQEJRKHRPPB-GHRIWEEISA-N 255.277 1.576 30 40 CDEB CS(=O)(=O)c1ccc(/C(=N\N)c2ccccc2)cc1 17060710 PGLOGNBVOIIUOK-PEZBUJJGSA-N 274.345 1.801 30 40 CDEB O=C1[C@H]2CC/C(=N\O)C[C@@H]2C(=O)N1C1CCCCC1 100699883 BCRFUBDKKLLIST-GYBNWTSNSA-N 264.325 1.934 30 40 CDEB N#Cc1ccc(=N[C@@H]2CCN(C3CCOCC3)C2)[nH]c1 1889057307 OURPSCHJACROQY-CYBMUJFWSA-N 272.352 1.040 30 40 CDEB Cc1cccc(NC(=O)CSc2ncc(C#N)c(N)n2)c1 421733 MDFJXWOTEKZHJX-UHFFFAOYSA-N 299.359 1.970 30 40 CDEB CCCCCCCn1c(S)nc2c1c(=O)[nH]c(=O)n2C 2229904 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252.362 1.585 30 40 CDEB O=[N+]([O-])c1ccc(/C=N\[C@@H]2CCS(=O)(=O)C2)cc1 17993638 WHQLVWQPFCTCLU-VPMLRQHESA-N 268.294 1.201 30 40 CDEB NC(=S)N/N=C\c1cc(-c2cccc(N)c2)ccn1 5011812 HUJXMLQQCAEBCK-IUXPMGMMSA-N 271.349 1.498 30 40 CDEB CC1(C)OB(c2cc(CO)c(F)cc2F)OC1(C)C 1776010734 LYGOBSWXQYOELI-UHFFFAOYSA-N 270.084 1.756 30 40 CDEB N#Cc1c(N)nc2nc(O)[nH]c(=O)c2c1-c1ccc(F)cc1 14001425 QIBVUDLAXLFTBT-UHFFFAOYSA-N 297.249 1.284 30 40 CDEB N#C[C@@H]1CCC[C@H](C#N)N1CN1[C@H](C#N)CCC[C@@H]1C#N 19328114 LUUNTDPLVOCMFP-NMWPEEMBSA-N 282.351 1.484 30 40 CDEB Cc1ccc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc1 1652563 JQEXXPUOZCCDLF-LICLKQGHSA-N 279.299 1.880 30 40 CDEB C#CCOc1ccc(C(=S)N2CCOCC2)cc1 6021215 HQJQJWNQYRKTDP-UHFFFAOYSA-N 261.346 1.706 30 40 CDEB C#CCOc1ccc(C(=O)[C@@H](C#N)C(=O)NCC=C)cc1 102708224 SJTVTVCFMUALGE-CQSZACIVSA-N 282.299 1.323 30 40 CDEB CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)C(C)=O 500661 QTLBKSGZCHZBHO-RMKNXTFCSA-N 253.210 1.723 30 40 CDEB CN1C[C@@H](C(=O)N[C@H](C#N)c2ccc(F)cc2F)CC1=O 68419270 IPYHCJZCIRRXDL-QPUJVOFHSA-N 293.273 1.124 30 40 CDEB C[C@](C#N)(NC(=O)CN1CCc2ccccc2C1)C1CC1 34886947 CKNXOYAYUXJFTO-QGZVFWFLSA-N 283.375 1.853 30 40 CDEB O=C1c2ccccc2C(=O)N1/N=C/c1ccncc1 3574396 VIQRCUPWMWJRLK-CXUHLZMHSA-N 251.245 1.712 30 40 CDEB C=CCN/C(=N/CC(C)(C)CN(C)C)N1CCOCC1 72272399 FIVVABKCNGFVEB-UHFFFAOYSA-N 282.432 1.038 30 40 CDEB CCCN(C)S(=O)(=O)/N=C(\O)c1cccn1C(C)C 97031999 MUXGAEFDWKHQQV-UHFFFAOYSA-N 287.385 1.960 30 40 CDEB C[C@](O)(CNc1nccnc1C#N)c1ccc(F)cc1F 71907737 KWROPCVFXBYHBO-AWEZNQCLSA-N 290.273 1.946 30 40 CDEB COCCCN1CCCN(C(=O)c2ccc(C#N)[nH]2)CC1 89410273 XGFGUDVNWCEJFM-UHFFFAOYSA-N 290.367 1.071 30 40 CDEB Cc1ccc(NC(=O)CO/N=C(/N)[C@@H]2CCOC2)cc1C 75106463 ZQUBQXHLSPCNIL-GFCCVEGCSA-N 291.351 1.567 30 40 CDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)C2CC2)[C@@H]1SC 62716318 DEEFVHVNLRMACZ-ZDUSSCGKSA-N 283.349 1.288 30 40 CDEB C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)/C=C(\C)CC[C@H]1O 34890234 KNEQPJSDSYNUHP-FIXURHCKSA-N 264.321 1.492 30 40 CDEB biogenic,in-vitro C=CCNC(=O)[C@@]1(C)CC(c2ccc(OC)cc2)=NO1 96192833 RJBUAZXAYBVCSE-OAHLLOKOSA-N 274.320 1.881 30 40 CDEB COC(=O)[C@@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N 255187812 GXDGULGYWUATKM-BXUZGUMPSA-N 296.242 1.409 30 40 CDEB O=C(N[C@H]1c2ccsc2/C(=N/O)[C@H]1O)C(F)(F)F 5822585 XXPSPOTXMUYWET-UJAKGBBPSA-N 280.227 1.021 30 40 CDEB Cc1cccn2c(=O)c(/C=N/O)c(N3CCCCC3)nc12 100305895 PGSNERQBACUBBO-MHWRWJLKSA-N 286.335 1.801 30 40 CDEB NC(=O)c1ccc(CO/N=C(/N)c2ccc(F)cc2)cc1 40486184 GPEZRXBQPQAPCM-UHFFFAOYSA-N 287.294 1.762 30 40 CDEB O=S(=O)(O)CCCCOCC#Cc1ccccc1 3040382 URWSNSCAACGTRF-UHFFFAOYSA-N 268.334 1.723 30 40 CDEB CC(C)n1cnnc1[C@H]1CCCN(c2nccnc2C#N)C1 89894131 RNSNXHSZJMMVPS-LBPRGKRZSA-N 297.366 1.905 30 40 CDEB O=C1C2=CC(=O)[C@H]([N+](=O)[O-])C=C2N=C1c1ccccc1 100644679 NCCPUIMBXSMCDM-LLVKDONJSA-N 268.228 1.097 30 40 CDEB CCN(CC)C(=O)C(=O)[C@@H](C#N)c1nc2ccccc2n1C 12577144 QBDBIHPXSAGGBO-LLVKDONJSA-N 298.346 1.618 30 40 CDEB N#Cc1cnn(C(=O)CCc2cc(F)ccc2F)c1N 57556921 CBGGXLVJFIUPPO-UHFFFAOYSA-N 276.246 1.888 30 40 CDEB Cc1nnc2n1C[C@H](Nc1ncccc1C#N)CC2 65552537 MQUUIFRUZGTJKS-LLVKDONJSA-N 254.297 1.280 30 40 CDEB C=CCNC(=O)[C@H](C)N(C)Cc1ccccc1F 65605023 GQTLOHBDPNTEQE-NSHDSACASA-N 250.317 1.948 30 40 CDEB CC1CCN(CC(=O)N[C@](C)(C#N)C(C)C)CC1 7016449 FURIYPVKOPNMCJ-CQSZACIVSA-N 251.374 1.773 30 40 CDEB Cc1cc(C)n2cc(CN(CCC#N)CCC#N)nc2n1 97022044 GDDDATPQXXSSIN-UHFFFAOYSA-N 282.351 1.976 30 40 CDEB CC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1cccc([N+](=O)[O-])c1 408731937 QXBDQWCVMVEZKA-ZDUSSCGKSA-N 299.290 1.529 30 40 CDEB Cc1ccc(CC/C(O)=N/S(=O)(=O)N2CCCC2)o1 80283805 MLBDBPSQQTYVNH-UHFFFAOYSA-N 286.353 1.818 30 40 CDEB C=CCCC(=O)NCCCc1cnc2ncnn2c1 225640608 NZVYQTSPZYCRTJ-UHFFFAOYSA-N 259.313 1.139 30 40 CDEB C=CCN1CCN(C(=O)c2cnccn2)Cc2cccnc21 96198886 JPLGUUWYWRVOGE-UHFFFAOYSA-N 295.346 1.520 30 40 CDEB Nc1nnnn1N=Cc1cc(Cl)c(O)c(Cl)c1 252426415 AXBPGCIPYJXZJA-UHFFFAOYSA-N 273.083 1.150 30 40 CDEB N#Cc1cccc(N2CCC(C(=O)NC3CC3)CC2)n1 360484452 QUXRKTCEWNLJDN-UHFFFAOYSA-N 270.336 1.448 30 40 CDEB CC1(C)OB(c2ccsc2C(=O)O)OC1(C)C 306599837 YYTPBHAOYSFFMW-UHFFFAOYSA-N 254.116 1.746 30 40 CDEB CCOC(=O)/C(C)=N/Nc1ncnc2ccccc12 4536836 OXNOOEPKEWTXGF-CXUHLZMHSA-N 258.281 1.981 30 40 CDEB N#Cc1ccc(N2CCO[C@H](C(=O)N3CCCC3)C2)cc1 1888855850 RIIURWOADWUXTA-HNNXBMFYSA-N 285.347 1.386 30 40 CDEB C=C(C)C#C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)C(C)C 1641814 OIPYMFMOSBQFCM-RDJZCZTQSA-N 291.391 1.590 30 40 CDEB CCO[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 69617406 NAEVVKBHTOICPX-NWDGAFQWSA-N 294.332 1.628 30 40 CDEB CN1CCN(/N=C2\C(O)=Nc3ccc(Cl)cc32)CC1 10303410 WQJVCIATSJGAJO-UHFFFAOYSA-N 278.743 1.893 30 40 CDEB C=CCC(C(=O)c1ccc2c(c1)OCO2)=C1NCCN1 103584587 ZKXPQVOOYXZXNC-UHFFFAOYSA-N 272.304 1.579 30 40 CDEB Cc1ccc(C2CC(=O)C(=C3NCCN3)C(=O)C2)cc1 20674330 UMYXADZYTZLIMH-UHFFFAOYSA-N 270.332 1.415 30 40 CDEB C[C@H](C1CC1)N(C)S(=O)(=O)c1ccccc1C#N 12744383 OJIZEUMKPABYCC-SNVBAGLBSA-N 264.350 1.977 30 40 CDEB Nn1cnnc1N/N=C/c1cccc(Cl)c1Cl 4189047 UPOQDORCXQJTDF-YIXHJXPBSA-N 271.111 1.745 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@@H](C)N[C@H](C)C1 70431003 JBJGOPAEXUMJSZ-VXGBXAGGSA-N 293.392 1.238 30 40 CDEB C=CCN[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 18078004 FVMYHMMRKUWNSY-NSHDSACASA-N 264.712 1.748 30 40 CDEB N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCCC1 33436133 RYYCHMIEOAODDJ-UHFFFAOYSA-N 284.279 1.647 30 40 CDEB Cn1cc(N2CCC[C@H](Nc3ccc(C#N)nc3)C2)cn1 195535359 DTSGEJRRYTXMFI-AWEZNQCLSA-N 282.351 1.768 30 40 CDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccco2)C1 225481951 CXSBOZRUYNLVFF-NSHDSACASA-N 298.302 1.625 30 40 CDEB CCOc1cc(C#N)cc(N)c1OCC(=O)N(C)C 223703391 OOKYWTOBKHUXMM-UHFFFAOYSA-N 263.297 1.006 30 40 CDEB C=CCNC(=O)[C@@H](C)n1cc(COc2ccccc2)nn1 257173393 LWOKVVROVCEWDH-GFCCVEGCSA-N 286.335 1.720 30 40 CDEB CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@H]1CC=C(C)C 5053049 NESRXFGQJARQNM-UYJHQMFVSA-N 296.363 1.378 30 40 CDEB in-man C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H](C)C(=O)C[C@@H]12 5493319 YGMIBVIKXJJQQJ-QIUXFGNHSA-N 262.305 1.246 30 40 CDEB in-vitro C#CCn1cc(/C=N/NC(N)=S)c2ccccc21 6373397 IBBOQBSFHHGAFA-OVCLIPMQSA-N 256.334 1.442 30 40 CDEB C=CCn1c(=S)sc2c(=O)n(C[C@H](O)CC)cnc21 156294967 SKJKOUANKQALEJ-MRVPVSSYSA-N 297.405 1.946 30 40 CDEB CCN1C(=O)/C(=N\N=C\c2cnn(C)c2)c2ccccc21 20817322 HVNYFBXTJPMBBL-AGPQYWTQSA-N 281.319 1.610 30 40 CDEB Cc1ccc(NC(=O)CN2CCN(CCC#N)CC2)cc1 23249099 WJHWCJUVUAIESO-UHFFFAOYSA-N 286.379 1.465 30 40 CDEB C/N=C1\S[C@H](CC(=O)Nc2ccccc2F)C(=O)N1C 100565903 YCSNRPBNJIJNDF-QMLLPTRZSA-N 295.339 1.714 30 40 CDEB C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC 4133895 VBWFTVOFEWYVRY-UHFFFAOYSA-N 294.380 1.122 30 40 CDEB CC(=O)c1ccc(OC[C@H](O)CN(C)CCC#N)cc1 23486437 QICVWROXJCDTTE-CQSZACIVSA-N 276.336 1.474 30 40 CDEB O=[N+]([O-])c1ccc(N/N=C\[C@H]2C=C(CO)OC=C2O)nc1 100525833 HPLJDMPYMGWYQM-AVLNIGHMSA-N 292.251 1.310 30 40 CDEB N#Cc1nc(NC(=O)c2cc(C3CC3)n[nH]2)[nH]c1C#N 26266440 DYETXSLCZASHPC-UHFFFAOYSA-N 267.252 1.006 30 40 CDEB CC[C@H](C)/C(O)=N/S(=O)(=O)c1c(C)nn(C)c1C 48518424 QWPPZLDDPLUTIG-ZETCQYMHSA-N 273.358 1.728 30 40 CDEB CCn1c(C)cc(C(=O)Cn2cnc(C#N)n2)c1C 14143855 PDYQAGYORVNNPP-UHFFFAOYSA-N 257.297 1.471 30 40 CDEB N#Cc1cc([N+](=O)[O-])cn(C[C@@H]2CC2(Cl)Cl)c1=O 14854265 DVZQPRHFSFCMHH-ZETCQYMHSA-N 288.090 1.822 30 40 CDEB CCCC/N=C(\NCCOC)NCCc1csc(C)n1 75583092 XCOQTOMXVNOKLM-UHFFFAOYSA-N 298.456 1.976 30 40 CDEB C#CCNc1ccccc1C(=O)N1CCC[C@H]1CO 83812691 UAVBDHGOEUSYPL-LBPRGKRZSA-N 258.321 1.329 30 40 CDEB N#Cc1ccc(CN2CCN(Cc3cccnc3)CC2)o1 97113614 YCXOREUADUHMAM-UHFFFAOYSA-N 282.347 1.864 30 40 CDEB C/C(=N/Nc1nc(C)nc(N)n1)c1ccc(N)cc1 26803319 PBZCCEGEMYSPBT-WSVATBPTSA-N 257.301 1.181 30 40 CDEB CC(=O)N1CCC(C(=O)O[C@H]2CCCC[C@H]2C#N)CC1 78612084 UQFHFNPMECJBKJ-KBPBESRZSA-N 278.352 1.870 30 40 CDEB C=CCn1c(=O)nc2n1C(=O)N(c1ccccc1)C2 32074480 UBIMUCNKBWZSCV-UHFFFAOYSA-N 256.265 1.219 30 40 CDEB COC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218009464 CSBSUHXWVGSPTO-RWMBFGLXSA-N 265.334 1.353 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C#N)CO 218020464 WVSXHUFUQSFFFC-UPJWGTAASA-N 265.334 1.089 30 40 CDEB C[C@H]1CCCCN1C(=O)CCN=C(N(C)C)N(C)C 195529982 FTGFALRQURSLED-LBPRGKRZSA-N 268.405 1.257 30 40 CDEB C#CCNc1ncncc1I 85465626 QEXLOVPPCCHCAO-UHFFFAOYSA-N 259.050 1.126 30 40 CDEB N#Cc1ncn(Cc2csc([N+](=O)[O-])c2)c1C#N 97379996 JVMMPNACGAWLSU-UHFFFAOYSA-N 259.250 1.644 30 40 CDEB COc1cc(COC[C@H]2CO2)cc(OC)c1OC 95096138 NSIWNVNJCXVLSL-JTQLQIEISA-N 254.282 1.628 30 40 CDEB O=C1N/C(=N/CCCO)S/C1=C\c1ccccc1F 618255316 WSHCHUHIRBWFNW-FLIBITNWSA-N 280.324 1.768 30 40 CDEB Cn1cncc1CCNc1ncc(C#N)cc1Cl 97108369 FJVNNUWRLOUSKK-UHFFFAOYSA-N 261.716 1.995 30 40 CDEB CC1=C[C@]2(OC=C(C3CCC(C=O)CC3)C2=O)OC1=O 13909850 NQSKLGFKNUGTFE-NWHVRFAMSA-N 276.288 1.674 30 40 CDEB C/C(=C/CN1C(=O)CN(C)C1=O)CC[C@@H]1OC1(C)C 1649021 RLEONGFJGDLVKD-BRNRAETOSA-N 266.341 1.784 30 40 CDEB C=C(C)CN(CC)C(=O)C(=O)Nc1cnn(CC)c1 154672878 ZNCNTWYHFCZSID-UHFFFAOYSA-N 264.329 1.266 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)C1CC(F)(F)C1)C2 1072604799 MITMKXXATNXXRV-UHFFFAOYSA-N 270.323 1.752 30 40 CDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3cc[nH]n3)[C@H]2C1 1565554800 FMCORTXLPYVPJI-UBHSHLNASA-N 291.351 1.232 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)/C=C/c1cccc(OC(C)C)c1 100752489 QITIRIOENCZQQQ-HSBSLETESA-N 286.331 1.942 30 40 CDEB C=CC[C@H](OCC(=C)C(=O)OCC)C(=O)OCC 1857793840 FSAACJJFBMVJRV-NSHDSACASA-N 256.298 1.630 30 40 CDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)NCCC 8300098 NVLHOKNALWLRPD-RWMBFGLXSA-N 250.342 1.466 30 40 CDEB biogenic,in-vitro N#C[C@H](C(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCC1 107576132 JLSJXJKXERXSRH-WUHRBBMRSA-N 260.337 1.754 30 40 CDEB N#Cc1ccc(OCC(=O)N2CCC[C@@H](C(=O)O)C2)cc1 13170622 JISZCNAWSKSOOR-GFCCVEGCSA-N 288.303 1.260 30 40 CDEB C/C(=N\Nc1[nH]c(=O)nnc1C)c1ccccc1O 3947148 IELYKCNZHFDMFM-VGOFMYFVSA-N 259.269 1.015 30 40 CDEB N/C(=N/OC(=O)c1cccs1)c1cnn2cccnc12 13644961 LYWVBZHJXAFIRQ-UHFFFAOYSA-N 287.304 1.268 30 40 CDEB CCc1nc2n(n1)C[C@H](Nc1ccc(C#N)cn1)CC2 69841290 ATNLQIIJGRIHOV-LLVKDONJSA-N 268.324 1.534 30 40 CDEB CC(C)(C)c1ccc(/C=N/Nc2cn[nH]c(=O)n2)cc1 4749606 YECZXLPODCNKOG-OVCLIPMQSA-N 271.324 1.908 30 40 CDEB CN(Cc1n[nH]c2c1CCCC2)c1nccnc1C#N 32576470 OCJMMBJINGTUBF-UHFFFAOYSA-N 268.324 1.587 30 40 CDEB C=CCNC(=O)Cn1cc(COc2ccccc2F)nn1 227167782 HRMBLBPPKNGKHK-UHFFFAOYSA-N 290.298 1.298 30 40 CDEB CC(C)(C)N1C[C@@H](Nc2ccc(C#N)nc2)CC1=O 195535379 HIYYLTMFWFITBO-LBPRGKRZSA-N 258.325 1.765 30 40 CDEB NC(=O)c1ccccc1OCC#CCNC(=O)c1ccoc1 90743894 NMLWTACWLRPVML-UHFFFAOYSA-N 298.298 1.191 30 40 CDEB COC(=O)c1ccc(C(=O)N(C)C2(C#N)CCC2)cc1 49314201 VJOSYAAQZNOKFJ-UHFFFAOYSA-N 272.304 1.991 30 40 CDEB CC[C@@](C)(NCc1nnc(-c2ccc(C#N)cc2)o1)C(N)=O 89941971 ZODOTITWLWEMDD-OAHLLOKOSA-N 299.334 1.352 30 40 CDEB N#CC1(C(=O)N2CCN(c3ccccc3)CC2)CC1 126243282 OCNPVIFRAYTWDB-UHFFFAOYSA-N 255.321 1.639 30 40 CDEB C#CC(C)(C)NC(=O)N[C@@H](O)C(Cl)(Cl)Cl 2577620 IHDKXSXSQMVNJR-YFKPBYRVSA-N 273.547 1.386 30 40 CDEB Cc1cccc(C(=O)N[C@@H](C(=O)OCC#N)C(C)C)c1 24843573 JUYLYKRAXVGWHM-CYBMUJFWSA-N 274.320 1.816 30 40 CDEB O=C(ON1C(=O)CCC1=O)c1ccc2cc[nH]c2c1 101648910 BGPYNOQQEWOUQV-UHFFFAOYSA-N 258.233 1.389 30 40 CDEB Cc1cc(=O)[nH]c(SCC(=O)OC(C)C)c1C#N 12250595 DRAYWHKHJSRDHT-UHFFFAOYSA-N 266.322 1.599 30 40 CDEB Cc1nc2ccc(C(=O)N(CC#N)CC#N)cc2nc1C 58194150 MZHBBNLCVGKIEH-UHFFFAOYSA-N 279.303 1.736 30 40 CDEB C[C@@H](CN1CCOC1=O)NC(=O)c1cccc(C#N)c1 58305761 MRKLMOWSNPRYOA-JTQLQIEISA-N 273.292 1.129 30 40 CDEB Cc1csc(C2=C(N)N(C[C@H]3CCCO3)CC2=O)n1 13690855 LHIZLWPSAGGMAY-SECBINFHSA-N 279.365 1.143 30 40 CDEB Cc1cc(N/N=C/c2ccco2)nc(N2CCOCC2)n1 4837148 JWZCPHBWXROICN-XNTDXEJSSA-N 287.323 1.661 30 40 CDEB C/N=C(/N[C@H]1C[C@H]1C)N1CCC(OCCCOC)CC1 97021778 DSSAKEZAJLAFIC-OCCSQVGLSA-N 283.416 1.488 30 40 CDEB N#Cc1cnn(CCN2CCC[C@H]2c2noc(C3CC3)n2)c1 84335655 TUMKVDXAQOQBMJ-ZDUSSCGKSA-N 298.350 1.852 30 40 CDEB N#Cc1cn(C2CC2)c(=O)n(CC2CCCC2)c1=O 77902857 MKQKMATZQJYZCB-UHFFFAOYSA-N 259.309 1.407 30 40 CDEB C#CCC[C@@H](CC)OC(=O)[C@H]1CCCN(C(N)=O)C1 84727814 PDSYBMIKTZIATL-NWDGAFQWSA-N 266.341 1.512 30 40 CDEB C=C(C)CN1CCC[C@@H]([C@@]2(C)NC(=O)N(C)C2=O)C1 78899350 HZYVIOPMYOJGKT-BXUZGUMPSA-N 265.357 1.215 30 40 CDEB C=C(C(=O)OCC)C(O)(C(F)(F)F)C(F)(F)F 34440623 PMHBUHIZSGSMQJ-UHFFFAOYSA-N 266.137 1.961 30 40 CDEB CC(C)S(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1cnn(C)c1 78556571 HDQXDVMUXCEBRG-UWVGGRQHSA-N 271.342 1.218 30 40 CDEB Cn1ccnc1SC[C@@H](O)COc1ccc(C#N)cc1 48375842 UDENALKXOZXOOU-LBPRGKRZSA-N 289.360 1.824 30 40 CDEB C#CC(C)(C)OC[C@H](O)CN1CCC(C(=O)OCC)CC1 96305977 JHADRHCNTUDHJO-CQSZACIVSA-N 297.395 1.051 30 40 CDEB CCOC(=O)[C@@H]1C[C@H](C)[C@](C#N)(S(=O)(=O)CC)C1 242463749 DIVQBPDQSUGLSF-UMNHJUIQSA-N 273.354 1.293 30 40 CDEB N#CCCCN1CCN(c2cc(C#N)ccn2)CC1 51877453 JCYQGWLYXWYTOS-UHFFFAOYSA-N 255.325 1.379 30 40 CDEB C=CCNc1nn(-c2cccc([N+](=O)[O-])c2)nc1C#N 256046914 IYBWQJOMEFDXGU-UHFFFAOYSA-N 270.252 1.645 30 40 CDEB C=C1C(=O)O[C@H]2C[C@H](C)C([C@H](O)C[C@@H](C)O)=CC[C@@H]12 5086527 TVKYSIIBPQZNFW-KRPOXCCQSA-N 266.337 1.572 30 40 CDEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccccc1 13425261 ABPUOIXKDMBDKW-ZNMIVQPWSA-O 292.318 1.095 30 40 CDEB COc1ccc(/N=C2\S[C@@H](CC(=O)O)C(=O)N2C)cc1 13898501 OCUQUUNJEWLFFE-DZOVYVGFSA-N 294.332 1.731 30 40 CDEB CCOC(=O)/C(C#N)=N/Nc1ccc2c(c1)OCCO2 5603425 NYDYUHILVUOXDN-MHWRWJLKSA-N 275.264 1.312 30 40 CDEB C[C@H](C#N)OC(=O)c1ccccc1SCC(=O)N(C)C 7938945 ZTHXPDDIHKWKLN-SNVBAGLBSA-N 292.360 1.936 30 40 CDEB N#CCN(CC#N)C(=O)[C@@H]1CCCc2ccccc21 58183666 HPJSKBZXWVTSGA-CQSZACIVSA-N 253.305 1.982 30 40 CDEB Cc1nc(CN/C(N)=N/C[C@@H]2CCCO2)cs1 58157789 ULHWFOUDXPGNHO-JTQLQIEISA-N 254.359 1.035 30 40 CDEB COC(=O)C1(CNC(=O)C(C)(C)C#N)CCCCC1 96010252 MQCNTAHRESGMTA-UHFFFAOYSA-N 266.341 1.776 30 40 CDEB Cn1cc(C(=O)/C=C/c2ccc(-n3cncn3)cc2)cn1 71853614 UGXLEFZVTXBXLO-QPJJXVBHSA-N 279.303 1.897 30 40 CDEB C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)C2(C#N)CCC2)CC1 72297606 CELJHPZNYYBPSN-RYUDHWBXSA-N 275.352 1.007 30 40 CDEB N#Cc1c[nH]c(C(=O)Nc2ccc(Cc3nnn[nH]3)cc2)c1 89787944 LTKKSNGRKVEVKU-UHFFFAOYSA-N 293.290 1.243 30 40 CDEB C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](O)[C@H]12 34056828 ASZIGQFYGXSPCO-UBVLEBKSSA-N 266.337 1.574 30 40 CDEB biogenic,in-vitro N#C[C@@H]1CCCC[C@@H]1OC(=O)CCCNC(=O)C1CC1 78611994 WHPCPNYDHODUKJ-STQMWFEESA-N 278.352 1.918 30 40 CDEB CCN(CC#N)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 70461224 SUBSKXSKMSDTCU-LLVKDONJSA-N 287.319 1.474 30 40 CDEB CCn1cc([C@H]2CN(c3cc(C#N)ccn3)CCO2)cn1 225473805 FBVJIWLXDRUORD-CQSZACIVSA-N 283.335 1.748 30 40 CDEB N#Cc1cn(C[C@H]2CCN(c3ccccc3)C2)c(=O)nc1O 48229551 UEPRMOVNDIYVBU-LBPRGKRZSA-N 296.330 1.347 30 40 CDEB N#Cc1ncn(CCOC(=O)Nc2ccccc2)n1 97050385 UZNHKZXQMYOTPE-UHFFFAOYSA-N 257.253 1.398 30 40 CDEB COc1ccc(NC(=O)c2ccc(C#N)cn2)c(C)n1 89537030 RQSRHLIIIOMNPT-UHFFFAOYSA-N 268.276 1.918 30 40 CDEB CS(=O)(=O)c1ccccc1N/C(O)=N/CC(F)(F)F 330031661 CDVRXDTVYGKWPI-UHFFFAOYSA-N 296.270 1.978 30 40 CDEB Cn1c(=O)n(CCC#N)c(=O)c2ccc(C(F)(F)F)nc21 28920672 KJDRBTYRDFEVHQ-UHFFFAOYSA-N 298.224 1.028 30 40 CDEB CC(=O)[C@@H]1C=C[C@@](C)(C(=O)O)[C@H]2C=C(C)C(=O)[C@](C)(O)[C@@H]21 4720714 SZCUGOVPHAWYHH-YYFFNPIBSA-N 292.331 1.365 30 40 CDEB O=C1C(N2CCCCC2)=CC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 4831539 ISAAUTCGJPKCCT-PKIAMQTDSA-N 257.333 1.946 30 40 CDEB O=C1CN(C(=O)C#Cc2ccccc2)[C@H]2CCCC[C@H]2N1 89821594 PENKIVHWHVAVJW-CABCVRRESA-N 282.343 1.308 30 40 CDEB N#C[C@H](C(=O)C(N)=O)c1ccc(Cl)cc1Cl 6511402 UPNYJXRHAYIWKA-ZETCQYMHSA-N 257.076 1.655 30 40 CDEB COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)C1CCCCC1 103502938 GQGMDCNFPPMAAK-PWSUYJOCSA-N 266.341 1.427 30 40 CDEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1 3672131 RUKXMYWTAXOUDL-LBPRGKRZSA-N 288.347 1.740 30 40 CDEB CC(=O)C1=C(O)C(=O)O[C@@H]1c1ccc([N+](=O)[O-])cc1 17919982 IJOFKCGVEYBIRU-LLVKDONJSA-N 263.205 1.594 30 40 CDEB N#Cc1ccc(N2CCO[C@@H](Cn3cccn3)C2)nc1 69418013 OXHPJSJSHBNFSE-CYBMUJFWSA-N 269.308 1.055 30 40 CDEB C[C@H](NC(=O)N[C@@H](C)c1nncn1C)c1ccc(C#N)cc1 65440464 WPGUEOYZKMGSPO-QWRGUYRKSA-N 298.350 1.808 30 40 CDEB C#CCNC(=O)NCCCCc1ccc([N+](=O)[O-])cc1 96418134 DVLMNDLXFABQRC-UHFFFAOYSA-N 275.308 1.850 30 40 CDEB C=CCO[C@@H](C)C(=O)N[C@H]1CCc2nc(C)cn2C1 72279049 YEYWXOWUNXVCAZ-RYUDHWBXSA-N 263.341 1.214 30 40 CDEB N#Cc1ncn(CCn2cc(Br)cn2)c1C#N 97379939 OFPQJDSNHRPUEC-UHFFFAOYSA-N 291.112 1.286 30 40 CDEB C=CCn1c(C2CC2)nnc1S(=O)(=O)C[C@H]1CCCO1 84670715 BMMFZBRMBLJSFP-LLVKDONJSA-N 297.380 1.294 30 40 CDEB N#Cc1ccc(CNC[C@H]2COC3(CCOCC3)O2)o1 95991128 IHEWMRJOZKDMAI-ZDUSSCGKSA-N 278.308 1.163 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1ccc(F)cc1 218579657 LFMUIXYSHJJYAH-GRYCIOLGSA-N 253.298 1.866 30 40 CDEB COC[C@@H](O)CNc1ccc(C#N)cc1C(F)(F)F 78839255 PKUDDNLBKRVUPS-VIFPVBQESA-N 274.242 1.996 30 40 CDEB C=CCn1nc(C)c(CCC(=O)NCCCOC)c1C 72242974 YCYKRPACMCGBLJ-UHFFFAOYSA-N 279.384 1.771 30 40 CDEB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C=O)cc1 225645451 YIQGUVSTHMTJAK-AVGNSLFASA-N 263.318 1.214 30 40 CDEB C=CCn1nc(-c2ccc(OC)cc2)cc(C(=O)O)c1=O 225962896 HHEKNQNBORYEPI-UHFFFAOYSA-N 286.287 1.803 30 40 CDEB NC(=O)c1ccccc1OCC#CCNC(=O)c1ccco1 85558815 AXFVHECWGLDXJZ-UHFFFAOYSA-N 298.298 1.191 30 40 CDEB CC(C)c1nnc(C/N=C(/O)c2cnn[nH]2)s1 330931116 SEBSWUYKJWTCFW-UHFFFAOYSA-N 252.303 1.284 30 40 CDEB COC(=O)CN1CCN(c2cc(Cl)ccc2C#N)CC1 96453345 FZXMSRNWTGGLTF-UHFFFAOYSA-N 293.754 1.507 30 40 CDEB C[S@+](COc1cccc([N+](=O)[O-])c1)C(=S)NC#N 604938063 NUMBPHZZYQOEDI-GOSISDBHSA-O 284.342 1.535 30 40 CDEB N#C[C@H]1COCCN1C(=O)[C@@H]1CSc2ccccc21 98016480 BHLYIDBWRRPPLZ-CMPLNLGQSA-N 274.345 1.627 30 40 CDEB C=CCc1cc(C(=O)N2CCN(C)CC2)ccc1OC 14398140 ZGPSVLCXFHTGPX-UHFFFAOYSA-N 274.364 1.811 30 40 CDEB CC(C)=C/C(C)=N/NS(=O)(=O)c1ccc(N)cc1 16968927 LJUHHPMGGJXIJG-GXDHUFHOSA-N 267.354 1.889 30 40 CDEB C/C(=C/c1ccccc1)C1[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 5502698 FHSMNIZJJDQWEB-ZBKFBRRISA-N 279.299 1.642 30 40 CDEB C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2(F)CC2)O1 1565547835 SNZBIEGNBVWPOR-JHJVBQTASA-N 283.343 1.840 30 40 CDEB C=CCN1C(=O)[C@@H](CC(=O)O)S/C1=N/c1nccs1 100746777 KNNHITMMQOZDMX-HAUXJGJXSA-N 297.361 1.735 30 40 CDEB Cc1cc(CNS(=O)(=O)Cc2cccc(C#N)c2)on1 69622580 PSTJHIGUPUJGFK-UHFFFAOYSA-N 291.332 1.474 30 40 CDEB C[C@@H]1CN/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)N1 103815307 QOSJJEOQEFBITG-QKNMJKLUSA-N 264.712 1.515 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@]1(O)CO 108225675 MMMVWBXLRFTTSV-BTQDYEIMSA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro C=CCSc1nc2c(cnn2-c2ccccc2)c(=O)n1N 2223803 QJVNTWKHBZLTNR-UHFFFAOYSA-N 299.359 1.574 30 40 CDEB CC[N+]1(CC)CCOC(=O)[C@@]1(O)Cc1ccccc1 2403164 OYUKIKXEJNMDBG-HNNXBMFYSA-N 264.345 1.331 30 40 CDEB C[C@H](O)[C@@H](C)SCC(=O)N[C@@](C)(C#N)C1CC1 79070909 RCTPJDMETNZNDJ-SBMIAAHKSA-N 256.371 1.297 30 40 CDEB CC(C)(C)OC(=O)N1CCN2/C(=N/C3CC3)NC[C@@H]2C1 89119925 YCQZYBCOGTVZFN-LLVKDONJSA-N 280.372 1.029 30 40 CDEB C#CCNC(=O)c1cc(-c2cc(OC)ccc2OC)on1 61343556 FVWBXVYJBZMGDP-UHFFFAOYSA-N 286.287 1.722 30 40 CDEB C#CCNC(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2 80345273 VLLFZQMHVUUAIC-NWDGAFQWSA-N 257.289 1.311 30 40 CDEB Cn1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2 225886040 XNIFCPYOVSZTBP-UHFFFAOYSA-N 257.249 2.000 30 40 CDEB CN(C)CC#CCNC(=O)CCCc1ccccc1 75164316 NHOKUYCULNSWBU-UHFFFAOYSA-N 258.365 1.691 30 40 CDEB CN1CCC[C@H]1C(=O)Nc1cnn(-c2ncccc2C#N)c1 332223228 YYVBIMUKRNSYSD-ZDUSSCGKSA-N 296.334 1.172 30 40 CDEB CCOC(=O)[C@H]1C[C@@H](C)[C@@](C#N)(S(=O)(=O)CC)C1 96532273 DIVQBPDQSUGLSF-JFGNBEQYSA-N 273.354 1.293 30 40 CDEB Cc1cc(C)nc(NC(=S)N/N=C\c2ccccn2)n1 5203044 LLDWXQNDKZBKER-NVNXTCNLSA-N 286.364 1.809 30 40 CDEB N#C[C@@]12COC[C@@H](Cc3ccccc3)N1C(=O)OC2 1772820929 YZLPRPROYPCMHG-OCCSQVGLSA-N 258.277 1.342 30 40 CDEB N#Cc1cnc2ncnn2c1-c1ccc([N+](=O)[O-])cc1 5896164 ODXHKVOLSYXMFO-UHFFFAOYSA-N 266.220 1.571 30 40 CDEB N#Cc1ccc(OCC(=O)NC(=O)NCc2ccco2)cc1 5868337 MSKRQFLVGACWJJ-UHFFFAOYSA-N 299.286 1.556 30 40 CDEB N#Cc1cccnc1N1CCC[C@H](NC(=O)C2CC2)C1 1058097211 QNWWYVILWPUZEG-ZDUSSCGKSA-N 270.336 1.448 30 40 CDEB C=CCN(CC=C)C(=O)Nc1ccc(-n2cnnn2)cc1 40526630 SKFRDXINSYXOGD-UHFFFAOYSA-N 284.323 1.868 30 40 CDEB C[C@@]1(c2cccc(Cl)c2)NC(=O)N(CC#N)C1=O 40543420 ZHEIMTIEBRRTEX-LBPRGKRZSA-N 263.684 1.631 30 40 CDEB Cc1cc2nnc(-c3ccc(C#N)cc3)n2c2nnnn12 1581386 JOTNRTDGGLSAMF-UHFFFAOYSA-N 276.263 1.014 30 40 CDEB CN(C(=O)Cn1cnc(C#N)n1)[C@H]1CCCc2ccccc21 21914694 OEKFACJVZYWGFR-AWEZNQCLSA-N 295.346 1.686 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)c1ccc(S(C)(=O)=O)cc1 42296584 XRHNGTQCPIKTGB-LLVKDONJSA-N 294.376 1.712 30 40 CDEB CC1=C[C@@H]2C(=O)[C@](C)(O)[C@@H]1[C@H]1[C@](C)(O)C(=O)C=C[C@]21C 104085257 YZZXAJIWLRXAHA-MWTYJEBKSA-N 276.332 1.025 30 40 CDEB COc1ccc(/C(C)=N/N2CCOCC2)cc1OC 57470883 ANKGYPPZWCWRHH-RVDMUPIBSA-N 264.325 1.760 30 40 CDEB CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)NCCCCC#N 76021143 LZYLDJHUBSJQNE-TUAOUCFPSA-N 265.357 1.793 30 40 CDEB CCN/C(S)=N/N=C/c1ccccc1C(=O)O 1928472 HGLYWKLZSLCHAJ-NTUHNPAUSA-N 251.311 1.614 30 40 CDEB C#CCNC(=O)CN(C)Cc1ccc(C(F)(F)F)cc1 57848306 CSCHLHOFHHKBFN-UHFFFAOYSA-N 284.281 1.887 30 40 CDEB CCN(C[C@@H](C)C#N)CN1C(=O)CC2(CCCC2)C1=O 58173887 YVCNQNSJEAGDBE-LBPRGKRZSA-N 277.368 1.745 30 40 CDEB C[C@@H](Oc1ccccc1C#N)C(=O)NO[C@H]1CCCCO1 58330453 GDKIAGXNSOSHGW-RISCZKNCSA-N 290.319 1.900 30 40 CDEB CC(C)C[C@@H]1CCCCCN1CC(=O)NCC#N 77364391 XTGLEJCUZANYDR-ZDUSSCGKSA-N 251.374 1.917 30 40 CDEB C/C=C/COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 48868427 NPZFZCSYGFWERO-SNAWJCMRSA-N 274.320 1.915 30 40 CDEB N#Cc1nccnc1NC[C@@]1(O)CCCc2ccccc21 66859913 ARKOQUVKIWJUJD-INIZCTEOSA-N 280.331 1.984 30 40 CDEB N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 19488827 XNLAYXFXWXYRNR-NSHDSACASA-N 266.322 1.016 30 40 CDEB in-vitro C=CCS(=O)(=O)c1ccc(N2CCCC2=O)cc1 9614832 SPWKEDYPNZTHGT-UHFFFAOYSA-N 265.334 1.773 30 40 CDEB Cc1cc(C(=O)[C@@H](C#N)c2ccccn2)cc(=O)[nH]1 97083034 SUYVBDKWLXWIMM-NSHDSACASA-N 253.261 1.568 30 40 CDEB Cc1cc(Nc2cnn(CCO)c2)c(C#N)c(C)n1 95430786 JGTXFRXGXUYOKB-UHFFFAOYSA-N 257.297 1.503 30 40 CDEB CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\O)CC1 409007283 NLRXHBKHMPPBLD-LCYFTJDESA-N 264.285 1.155 30 40 CDEB Cc1nc(N2CCCC2)ncc1C(=O)/C=C/N(C)C 40162991 XLZOAYCPEILUDG-RMKNXTFCSA-N 260.341 1.643 30 40 CDEB N/C(=N/CCOC1CCCCCC1)N1CCOCC1 252500231 SPUYASSADNTFNX-UHFFFAOYSA-N 269.389 1.373 30 40 CDEB CCN(CC)/C(N)=N/CC1(N2CCOCC2)CCCCC1 69536552 IMJJQTNIOUGDRL-UHFFFAOYSA-N 296.459 1.678 30 40 CDEB C=C[C@@H](C)OC(=O)c1ccc(S(C)(=O)=O)cc1 187622249 IVABIUWQYYCDCJ-SECBINFHSA-N 254.307 1.821 30 40 CDEB CC1(C)Cc2nc(NCCCO)c(C#N)cc2CO1 13115977 MPSOSWRNBNEUHN-UHFFFAOYSA-N 261.325 1.599 30 40 CDEB COc1cc(/C=N/O)cc(Cl)c1OCC(N)=O 6180856 WEXJNWFYRXDQML-YIXHJXPBSA-N 258.661 1.021 30 40 CDEB C#CCn1ccn(-c2ccc(C(C)C)cc2)c(=O)c1=O 1888913786 UWYYTOFMISQGHM-UHFFFAOYSA-N 268.316 1.756 30 40 CDEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(F)cc2)S1 5457876 ZCEWXGLPOIBVFH-POHAHGRESA-N 264.281 1.932 30 40 CDEB C#CCNC(=O)[C@@H](C)Sc1nccc(C(F)(F)F)n1 28989410 KNOQXKLBFAZVLF-SSDOTTSWSA-N 289.282 1.725 30 40 CDEB Cc1c([C@@H]2NC(=O)c3cccnc3N2)cc(C#N)n1C 72074767 IHMKNLNPYHOIGD-ZDUSSCGKSA-N 267.292 1.454 30 40 CDEB CS(=O)(=O)c1nccn1Cc1ccc(C#N)cc1 81272271 GZCUOQKLKPLMQR-UHFFFAOYSA-N 261.306 1.207 30 40 CDEB O=C(O)C#Cc1cc(Br)cc(/C=C/C(=O)O)c1 3844945 BSNATECEALYKHU-HNQUOIGGSA-N 295.088 1.983 30 40 CDEB C=CCn1cnnc1SCc1cccc(C(N)=O)c1 32827052 BAVJXWCUKBIJDZ-UHFFFAOYSA-N 274.349 1.855 30 40 CDEB N#Cc1cccc(NC(=O)CNc2ccccc2C(N)=O)c1 10840172 LVEFZBREXMRECL-UHFFFAOYSA-N 294.314 1.708 30 40 CDEB N#CC1(C#N)[C@H](c2ccccc2)CC(=O)C[C@@]1(C#N)C(N)=O 503692 DJSMBYKYFPNECP-DZGCQCFKSA-N 292.298 1.162 30 40 CDEB CNC(=S)N/N=C/c1c(C)nn(-c2ccccc2)c1O 3156006 JSIYNIQMVMXGOY-OVCLIPMQSA-N 289.364 1.314 30 40 CDEB C=CCNC(=O)[C@H](C)Nc1ccc(NC(C)=O)c(OC)c1 56162660 HSXSHOJNSBXQBK-JTQLQIEISA-N 291.351 1.756 30 40 CDEB COc1ccc(C(=O)C[n+]2cccc(CO)c2)cc1OC 3322087 SOTDEPIGLJXLEV-UHFFFAOYSA-N 288.323 1.367 30 40 CDEB C=C(C)CN1C(=O)C(=O)N(c2ccccc2OCC)C1=O 12909243 VZLBTEUUQOGPEC-UHFFFAOYSA-N 288.303 1.957 30 40 CDEB Cn1ccnc1CN1CCN(c2ccc(C#N)cc2F)CC1 69453969 ISLWYWZBRUFJHI-UHFFFAOYSA-N 299.353 1.753 30 40 CDEB C#CCN1CCC(C(=O)NCCN2CCCC[C@H]2C)CC1 65447570 INKOWLGOCSEYSR-OAHLLOKOSA-N 291.439 1.322 30 40 CDEB C/C=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccccc2)S1 6691749 ASZHYWWGCYWBLL-JRSLYTOTSA-N 290.348 1.609 30 40 CDEB CCCS(=O)(=O)CC(=O)N[C@]1(C#N)CCC[C@@H](C)C1 96408488 KNSZDPSUTXIECW-DGCLKSJQSA-N 286.397 1.400 30 40 CDEB CCc1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1[N+](=O)[O-] 83825325 PINPZSVZXPOMPW-LBPRGKRZSA-N 289.291 1.522 30 40 CDEB CC(=O)[C@@H](C)SCC(=O)NC1(C#N)CCCC1 72312916 UKIIHPMANABHTL-SNVBAGLBSA-N 254.355 1.650 30 40 CDEB N#CC1(OC(=O)CCn2nnc3ccccc3c2=O)CCC1 79059605 GJVFDFZWGFSDTD-UHFFFAOYSA-N 298.302 1.171 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](C=O)[C@@H]1c1cccc(F)c1 218654718 OIYBGDGTVSIQFH-WOPDTQHZSA-N 256.298 1.541 30 40 CDEB C=CCC[C@H](C)N[C@@H]1CCN(c2cnn(C)c2)C1=O 195561732 GMZXFUCCILMABE-WCQYABFASA-N 262.357 1.470 30 40 CDEB C#CCOC[C@H](O)CN1C(C)(C)CC(O)CC1(C)C 96305985 XANXPFYUGLPHEJ-CYBMUJFWSA-N 269.385 1.011 30 40 CDEB CCC[C@H](C)C(=O)[C@H](C#N)C(=O)N1CCSCC1 101373380 QWVQDOCYNLXZOV-QWRGUYRKSA-N 268.382 1.707 30 40 CDEB N#CCCNC(=O)CN1CCO[C@H](c2ccccc2)C1 29536049 PBEATINQWQMHIN-AWEZNQCLSA-N 273.336 1.090 30 40 CDEB Cc1nc(CCNC(=O)CSCC#N)cs1 40516600 PLJLPCSVGSJEDQ-UHFFFAOYSA-N 255.368 1.367 30 40 CDEB COc1ccc(CN2C[C@@H](C#N)CC2=O)cc1OC 11894046 MXQFWFASBHBXQL-LLVKDONJSA-N 260.293 1.576 30 40 CDEB CC(=O)[C@@H]1C=C[C@@](C)(C(=O)O)[C@H]2C=C(C)C(=O)[C@](C)(O)[C@H]21 4720716 SZCUGOVPHAWYHH-GWIBLVFBSA-N 292.331 1.365 30 40 CDEB Cc1cc(N2CCOCC2)nc(SC[C@H]2CO2)n1 6189377 QOFUIPJIGYDGSV-SNVBAGLBSA-N 267.354 1.113 30 40 CDEB C=CCN1C(=O)/C(=C/c2ccc(C)o2)C(=O)NC1=S 446873 GYYZBJKENWWPOY-JXMROGBWSA-N 276.317 1.401 30 40 CDEB C/N=C(/NCc1cc(C)no1)N1C[C@H](C)O[C@H](C)C1 69814339 JJECBNDMNGPFLU-PHIMTYICSA-N 266.345 1.168 30 40 CDEB C[C@H](O)CN1CCC(CN(C)CCCC#N)CC1 69896971 MOZVPTBGYADIER-ZDUSSCGKSA-N 253.390 1.315 30 40 CDEB N/N=C1/C(=O)N([C@H]2OC(=O)c3ccccc32)c2ccccc21 6231273 IGHQTALLGQPLTQ-VUODPORTSA-N 293.282 1.565 30 40 CDEB Cc1c(C(=O)N2CCOC[C@H]2C#N)cnn1C(C)C 92478777 IUZHBMCRLKWQAT-LLVKDONJSA-N 262.313 1.137 30 40 CDEB COc1cc(C#N)ccc1Cn1cnc(C#N)c1C#N 97146305 LGGMBKUBPDLAOL-UHFFFAOYSA-N 263.260 1.555 30 40 CDEB CC1=C(c2ccccc2)OS(=O)(=O)C[C@H]1N(C)C 31769464 GWTIZKMKCVCGOF-GFCCVEGCSA-N 267.350 1.708 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)CN1C[C@@H](C)S[C@H](C)C1 72769358 GRMAFBHVVQTBEE-JHJVBQTASA-N 283.441 1.820 30 40 CDEB N#Cc1ccc(C(=O)NCC#CCN2CCCC2)cc1 75164649 QODNTBCMUWCYGZ-UHFFFAOYSA-N 267.332 1.387 30 40 CDEB N#Cc1ccc(N2CCOCC2=O)cc1C(F)(F)F 228953727 YKFNVHJOLCIFSF-UHFFFAOYSA-N 270.210 1.940 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C=O 225659879 XYLQBQBCBZLWGN-GRYCIOLGSA-N 267.281 1.045 30 40 CDEB CC(C)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(C#N)cc1 96403423 PFHVCDIZIWDKLF-HNNXBMFYSA-N 299.374 1.935 30 40 CDEB C=CCC[C@H](O)CN1CCC[C@H]1[C@H](O)C(F)(F)F 253369693 GUPZGKPEHQJPOC-DCAQKATOSA-N 267.291 1.701 30 40 CDEB Cc1ccc(C)c(-n2nc(C#N)c(N3CCN(C)CC3)n2)c1 256047207 LCSYFOGGDNTGAC-UHFFFAOYSA-N 296.378 1.508 30 40 CDEB N#Cc1ccc(OC[C@H](O)C(F)(F)F)c([N+](=O)[O-])c1 97085165 XDVLBGKOKVMJJD-VIFPVBQESA-N 276.170 1.768 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C/c2cn(C)nc2C)cc1 126423 HIFDDJXOVCOOGL-RIYZIHGNSA-N 292.364 1.349 30 40 CDEB O=C(O)/C=N\NS(=O)(=O)c1cc(Cl)ccc1Cl 17062419 NZXJCYDYAPDQCV-WCIBSUBMSA-N 297.119 1.342 30 40 CDEB CC(C)c1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 14205422 DRXDYTXCCWWPRE-UHFFFAOYSA-N 298.346 1.823 30 40 CDEB N#Cc1ncn(Cc2csc(-c3ccco3)n2)n1 25626217 KQHCZPSUYXYKBQ-UHFFFAOYSA-N 257.278 1.915 30 40 CDEB N#Cc1cn(Cc2ccccc2Cl)c(=O)[nH]c1=O 171132 UQWOKCLCLGNRNH-UHFFFAOYSA-N 261.668 1.110 30 40 CDEB CC1(C)[C@H]2CC[C@]1(C(=O)O)c1nc(C#N)c(C#N)nc12 4137168 KXVFUUFIXANWSE-JKYUHCHBSA-N 268.276 1.460 30 40 CDEB CC1(C)CC(=O)C2=C(C1)O[C@]1(O)C[C@H]2[C@H]2CO[C@@H]1O2 1438864 LHWPRPYLBVTRHV-XWURXSNNSA-N 266.293 1.110 30 40 CDEB C=CCN[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 5176072 MYLXPXWAEXFZJP-GFCCVEGCSA-N 260.293 1.103 30 40 CDEB Cc1nnc(S[C@@H](C#N)C2CCCCC2)n1CC(N)=O 71908695 UZCJGPPETSTEOZ-NSHDSACASA-N 293.396 1.636 30 40 CDEB CC(C)N/C(=N\C1CC1)NCC(C)(C)N1CCOCC1 72283275 KOUFHYXRIABTEC-UHFFFAOYSA-N 282.432 1.203 30 40 CDEB Cn1c(N)nnc1SCCOc1ccccc1C#N 97082480 NYFFDJMCDUJKEM-UHFFFAOYSA-N 275.337 1.440 30 40 CDEB CCCCOCCCN/C(=N/C)NCCCn1ccnc1 95959577 RROOCJWRTXDECY-UHFFFAOYSA-N 295.431 1.645 30 40 CDEB C=C(C)CS[C@@H](C)C(=O)N1CCN(C(C)=O)CC1 75092311 PIKONDPSSYDVMJ-NSHDSACASA-N 270.398 1.375 30 40 CDEB Cc1cccc2c(NCC(=O)N(C)C)c(C#N)cnc12 96453223 MXXRPNOGLFOAMJ-UHFFFAOYSA-N 268.320 1.915 30 40 CDEB CC(C)c1noc(OCC(=O)N[C@@](C)(C#N)C(C)C)n1 70040796 SOMSUXDSTMHGOO-ZDUSSCGKSA-N 280.328 1.626 30 40 CDEB COC(=O)C(C)(C)CNC(=O)c1cccc(C#N)c1 96462321 AMVNSKBXRHUIIY-UHFFFAOYSA-N 260.293 1.487 30 40 CDEB N#C[C@H]1COCCN1C(=O)C[C@@H]1OCCc2ccccc21 96449677 HKGKQXMOMTVXKH-ZFWWWQNUSA-N 286.331 1.441 30 40 CDEB CS(=O)(=O)O[C@@H]1CC[C@H]2CCC[C@]1(C(=O)O)C2 5080667 TVTMWEQQIUOVLB-KKZNHRDASA-N 262.327 1.386 30 40 CDEB CC(C)OC(=O)CCNS(=O)(=O)c1cccc(C#N)c1 15358829 NMXRXEHIQGOSSG-UHFFFAOYSA-N 296.348 1.178 30 40 CDEB NC(=O)/C(=N/Nc1ncnc2ccccc12)c1cccs1 4536991 MPNYLXSXFVAZLV-LDADJPATSA-N 297.343 1.993 30 40 CDEB C=CCCC(=O)N1CCC(Oc2ncc(F)cn2)CC1 1775977872 YLSZDVZCGAIIHW-UHFFFAOYSA-N 279.315 1.952 30 40 CDEB CCC[C@@H]1C[C@](C)(/C(C)=N\NC(N)=S)OC1=O 13549604 XDJBIMVYDYECDX-BXOJVNLZSA-N 257.359 1.317 30 40 CDEB CCC(CC)n1nc(C(=O)[C@H](C#N)C(=O)NC)cc1C 101974669 RUPDDDVGMAGSGB-NSHDSACASA-N 276.340 1.621 30 40 CDEB Oc1cccc(/C=N/Nc2ccc3nncn3n2)c1 4898085 KGNRHLNKAXHTHM-NTUHNPAUSA-N 254.253 1.276 30 40 CDEB Cc1cc(C)nc(N/N=C/C=N/Nc2nc(C)cc(C)n2)n1 12497935 CXGSASHVRMSRPX-IAGONARPSA-N 298.354 1.996 30 40 CDEB CCc1ccc(C(=O)[C@@H](C#N)C(=O)N[C@@H](C)COC)cc1 103502994 UPMUDCIKBGBFNI-SMDDNHRTSA-N 288.347 1.723 30 40 CDEB Cc1nc(C(=O)[C@@H](C#N)C(=O)NC(C)C)cs1 103935270 BCSYELUGOBTAJQ-MRVPVSSYSA-N 251.311 1.299 30 40 CDEB COc1cc(C#N)ccc1OCCSc1n[nH]c(N)n1 77490597 JSKPDHSAKKRWDM-UHFFFAOYSA-N 291.336 1.438 30 40 CDEB CN(C)C(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1C#N 12644797 ZPQQJTQUCFOKFZ-ZDUSSCGKSA-N 288.307 1.523 30 40 CDEB CCN(CC)N[C@@H]1C[C@H](C)C(C#N)(C#N)CC1(C#N)C#N 19169521 HATSWGJKXRWIPO-QWHCGFSZSA-N 284.367 1.698 30 40 CDEB Cc1nc(C(F)(F)F)c(C(=O)N/C=N\O)s1 5218902 LECKGDMJHMYMLY-UHFFFAOYSA-N 253.205 1.618 30 40 CDEB Cn1ccs/c1=N\C(=O)COc1ccc(C#N)cc1 6335130 CRNALZKVANGCIY-SQFISAMPSA-N 273.317 1.465 30 40 CDEB N#C[C@@H]1C(=N)Nc2nc(N)[nH]c(=O)c2[C@@H]1c1ccccc1 4945495 QYXBFOLJLVREOJ-DTWKUNHWSA-N 280.291 1.027 30 40 CDEB Cn1ncc(C#N)c1NS(=O)(=O)c1ccc(F)c(F)c1 93341628 YSSLGXHEDKYNHH-UHFFFAOYSA-N 298.274 1.371 30 40 CDEB C#CCN1CCN(c2nccnc2OC(C)C)CC1 96503037 BIRRMXBEGBOFBC-UHFFFAOYSA-N 260.341 1.019 30 40 CDEB COc1ccc(CC/N=C(/N)N2CCOCC2)cc1F 72272582 SKSACPKIUWGWHQ-UHFFFAOYSA-N 281.331 1.024 30 40 CDEB NC(=O)[C@H]1CCCC[C@@H]1NCC#Cc1ccc(F)cc1 97103558 ZBRPZNPNWVGHIT-GJZGRUSLSA-N 274.339 1.811 30 40 CDEB COCCCCC(=O)N1CCc2c(sc(N)c2C#N)C1 89721381 BLTXZBNBXYYCLB-UHFFFAOYSA-N 293.392 1.903 30 40 CDEB C#CCOC(=O)c1snnc1-c1cnc(SC)nc1 223855268 OXMNYPBXWPASSP-UHFFFAOYSA-N 292.345 1.507 30 40 CDEB CC1(C)OB(c2csc(N3CCCC3=O)n2)OC1(C)C 198089617 JCSVOHZLFFLVLR-UHFFFAOYSA-N 294.185 1.569 30 40 CDEB N#Cc1cc(CNC2(CCO)CCOCC2)ccc1F 96485416 JIEZUXGXDMUDPW-UHFFFAOYSA-N 278.327 1.719 30 40 CDEB O=S1(=O)C(F)(F)C(F)(F)O[C@]1(F)C(F)(F)F 100475312 NWYTZAWPUZPSMI-SCSAIBSYSA-N 280.092 1.803 30 40 CDEB in-vitro COc1cc(/C=N/n2cnnc2)cc2sc(=O)oc12 5720195 YVOGWIWMPJQXPO-LNKIKWGQSA-N 276.277 1.337 30 40 CDEB N#C[C@H](c1ccc2c(c1)OCCO2)N1CCOCC1 19934673 STUQHYWSYCEMQM-GFCCVEGCSA-N 260.293 1.355 30 40 CDEB CC(=O)Nc1cc2c(cc1N)-c1ccccc1/C2=N/N 4825280 LNWOTXRCGGBDEC-CYVLTUHYSA-N 266.304 1.919 30 40 CDEB COC1=C(OC)C(=O)C2=C(C1=O)[C@@H]1C=C(C)[C@@H]2CC1 101047635 NOSPCDMMZMGGNT-IUCAKERBSA-N 260.289 1.925 30 40 CDEB N#CCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C1CC1 58281984 XOSMBAASWMDDNS-GFCCVEGCSA-N 283.331 1.554 30 40 CDEB O=C1C[C@H](C(=O)O)SC(NN=C2CCCCC2)=N1 3893652 HUURHTSEIJRTGI-MRVPVSSYSA-N 269.326 1.369 30 40 CDEB C=C(C)CN(CC)C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 49568051 QOUVICKVBPUBQR-STQMWFEESA-N 290.363 1.362 30 40 CDEB C#CCNC(=O)[C@H](Cc1ccccc1)N1CCCOC1=O 78418858 JBGGWTCFQCSIAP-AWEZNQCLSA-N 286.331 1.189 30 40 CDEB C#CCNC(=O)c1ccc(NC[C@@](C)(O)[C@H](C)CC)nc1 79031413 VQCYTHVMEINOKH-MLGOLLRUSA-N 289.379 1.654 30 40 CDEB CN1CCN(CC#C[C@]2(C)CCCC(C)(C)O2)CC1 19933810 OECYDKRJPFXCND-INIZCTEOSA-N 264.413 1.975 30 40 CDEB N#Cc1c(Cl)cccc1S(=O)(=O)Nc1nnc[nH]1 72283438 WRCZSUVPFYNXBZ-UHFFFAOYSA-N 283.700 1.131 30 40 CDEB Cn1cc(/C=C2/CCc3ccccc3C2=O)c(=O)n(C)c1=O 98054357 GFIIDDVWNDVQEH-XFXZXTDPSA-N 296.326 1.297 30 40 CDEB N#Cc1ccc(NC(=O)CCNC(=O)c2ccoc2)cc1 33147140 GYNYIHZXFWULKB-UHFFFAOYSA-N 283.287 1.910 30 40 CDEB N#CCN1CCC(CNC(=O)C#Cc2ccccc2)CC1 96461992 YASFAACUDXKFBN-UHFFFAOYSA-N 281.359 1.390 30 40 CDEB C#CCN(CCC)S(=O)(=O)c1ccccc1C#N 57101253 YYMGZGOZQOCNSC-UHFFFAOYSA-N 262.334 1.592 30 40 CDEB CCOC(=O)N1CCN(Cc2ccccc2C#N)CC1 16336192 QIDZXSOXXRKZSU-UHFFFAOYSA-N 273.336 1.832 30 40 CDEB CC[C@H]1CN(CCCCC#N)CCN1CCOC 89949226 RIKFPISMYACIEM-AWEZNQCLSA-N 253.390 1.723 30 40 CDEB Sc1nnc(-c2cccnc2)n1/N=C/c1cccnc1 1301665 QZGTVFUNGYIPOB-LZYBPNLTSA-N 282.332 1.906 30 40 CDEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 229800508 FJEUWOQZWLATLC-LPWJVIDDSA-N 266.256 1.001 30 40 CDEB CCOC(=O)[C@@H](C#N)C(=N)[C@@H]1CC(C)(C)OC1=O 5082527 PVHVCJQQLRUQHN-YUMQZZPRSA-N 252.270 1.051 30 40 CDEB O=S1(=O)CC[C@@H](N/N=C/C(Cl)(Cl)Cl)C1 5612900 ADZINHWRVGNULP-POVNWIDQSA-N 279.576 1.119 30 40 CDEB O=C(Cc1csc(NC(=O)Cc2ccccc2)n1)NO 4270245 OEDUEFXBWPDJBJ-UHFFFAOYSA-N 291.332 1.372 30 40 CDEB NC(=S)N/N=C/c1cc(-c2cccc(N)c2)ccn1 5580675 HUJXMLQQCAEBCK-CAOOACKPSA-N 271.349 1.498 30 40 CDEB N#Cc1nc(-c2ccco2)oc1N1CCC(C(N)=O)CC1 541141 GIAVKNUIFAOEHQ-UHFFFAOYSA-N 286.291 1.508 30 40 CDEB C[C@]12CCC[C@@](CC#N)(C1)N(C(N)=O)C(=O)[C@@H]2C#N 100441781 ZAZOECSXDVKNGF-TVYUQYBPSA-N 260.297 1.280 30 40 CDEB CNC(=O)CN1CCC(Nc2cccc(F)c2C#N)CC1 25579712 IOTCSAYHGBJWDV-UHFFFAOYSA-N 290.342 1.320 30 40 CDEB CC[C@@H](C)/N=C(/N)NCc1cc(OC)ccc1OC 58245916 ICDJOIBGZHVOJR-SNVBAGLBSA-N 265.357 1.907 30 40 CDEB CN1NC(=N)/C(=N\Nc2ccccc2C(F)(F)F)C1=N 3767458 JCCYBCXTDLRQKU-KXVMKEDVSA-N 284.245 1.878 30 40 CDEB N#Cc1ccc(-c2cnc(CN3CCOC[C@H]3C#N)o2)cc1 81167321 CIQWWTIDCAGMCW-CQSZACIVSA-N 294.314 1.938 30 40 CDEB C[C@]1(C2CC2)NC(=O)N(c2cccc(C#N)c2)C1=O 84097470 YCGIYPHYCHQQQO-CQSZACIVSA-N 255.277 1.783 30 40 CDEB C[C@@H](C#N)Oc1ccc(CNC[C@@H]2CN(C)CCO2)cc1 75584168 WVQZTZPBQLHKPV-XJKSGUPXSA-N 289.379 1.398 30 40 CDEB C=CCN/C(=N\CCCC)NCCOCCOC 75583354 IBVNAZOLSSMDFE-UHFFFAOYSA-N 257.378 1.171 30 40 CDEB Cc1ccc(OCC(=O)Nc2[nH]ncc2C#N)cc1 72260302 MBQZIDWBEJDWNP-UHFFFAOYSA-N 256.265 1.607 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C 408708262 HWLKPNRVXUSTNI-UHFFFAOYSA-N 289.335 1.066 30 40 CDEB COC(=O)[C@H]1CCCCC[C@H]1NC(=O)c1cc(C#N)c[nH]1 88362572 AMCUBJLESGRGSX-NWDGAFQWSA-N 289.335 1.738 30 40 CDEB C=CCNC(=O)N1CCO[C@@H](Cc2ccccc2)C1 95988595 OPJHBJUHWCYDLP-AWEZNQCLSA-N 260.337 1.826 30 40 CDEB COc1cccc(N2CCN(c3nccc(C#N)n3)CC2)c1 318003727 VHFCGIHUOFLORJ-UHFFFAOYSA-N 295.346 1.683 30 40 CDEB CCO/C=N/c1c(C(N)=O)nnn1Cc1ccccc1 44841961 ZULKJSVYEPDLEU-OQLLNIDSSA-N 273.296 1.122 30 40 CDEB CC(=O)c1ccc(C#N)c(N2CCS(=O)(=O)[C@@H](C)C2)c1 97378417 BAWGZHJEZRLXMG-JTQLQIEISA-N 292.360 1.384 30 40 CDEB C=CCN1CC[C@]2(CCCN(C(=O)[C@H]3CCOC3)C2)C1=O 96224122 AYSSCRFCDIGGJP-BBRMVZONSA-N 292.379 1.050 30 40 CDEB C[C@@H]1SC(/N=C/c2ccc(N(C)C)cc2)=NNC1=O 41041 HJCWHNGDEWZBJF-PFMRQGHBSA-N 276.365 1.694 30 40 CDEB Cc1ccc(N/N=C2\N[C@@H](C)COC2=O)cc1Cl 75565 PAWZVZJRTUVYDX-QMMMGPOBSA-N 267.716 1.909 30 40 CDEB CC[C@H](C)[C@H](/N=C/c1c(CO)cnc(C)c1O)C(=O)O 2527980 PCZJHAUMLMSSGY-KYGRXHNOSA-N 280.324 1.506 30 40 CDEB in-vitro N#C[C@H]1COCCN1C(=O)[C@@H]1SCCc2sccc21 89885366 RGSOTLWCDUTOES-JOYOIKCWSA-N 294.401 1.829 30 40 CDEB CC(=O)Nc1cccc(NC(=O)C[n+]2ccc(C)cc2)c1 6931015 JELMPJSGIAQICJ-UHFFFAOYSA-O 284.339 1.880 30 40 CDEB N#Cc1ccc(OCCn2nnc3ccccc3c2=O)cc1 32826945 CISQSFKAVATQSW-UHFFFAOYSA-N 292.298 1.742 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2 20130457 GBFANKYBZCXYQS-VIFPVBQESA-N 252.339 1.507 30 40 CDEB Cn1cc(/C=C/C(=O)c2ccc(S(C)(=O)=O)cc2)cn1 44894831 JQJQGPXPTFZDQD-FPYGCLRLSA-N 290.344 1.720 30 40 CDEB Cc1ccc(N(CC#N)C(=O)Cn2cc[n+](C)c2)cc1 3269764 OYZFCXBVQYSWMW-UHFFFAOYSA-N 269.328 1.178 30 40 CDEB Cn1ccnc1CN1CCN(c2cccc(F)c2C#N)CC1 69348551 GGXPXSWYUPMETM-UHFFFAOYSA-N 299.353 1.753 30 40 CDEB C#CCNC(=O)N1CCC[C@H](NC(=O)OC(C)(C)C)C1 48685029 WLZMIDIXFQQGMD-NSHDSACASA-N 281.356 1.318 30 40 CDEB O=C(C1CC1)N1CCC(=NNc2ccccn2)CC1 64306242 LMXCMBFGNDOPMZ-UHFFFAOYSA-N 258.325 1.882 30 40 CDEB CCOC(=O)C1=C(C)N/C(=C\c2ccccn2)C1=O 4679354 HKTIBKZQXDFFOG-FLIBITNWSA-N 258.277 1.432 30 40 CDEB C=CCN(CC=C)C(=O)COC(=O)c1[nH]nc2ccccc12 4823129 KAKDSBUTPNACCI-UHFFFAOYSA-N 299.330 1.920 30 40 CDEB CN(Cc1ccco1)S(=O)(=O)c1ccccc1C#N 7305402 AWQSGJJMBUOENH-UHFFFAOYSA-N 276.317 1.972 30 40 CDEB COCCCNC(=O)COc1ccc(C#N)cc1OC 9437899 UQPREXABWPBTBQ-UHFFFAOYSA-N 278.308 1.098 30 40 CDEB C=CCN1CCC(NC(=O)NCC2(OC)CCC2)CC1 96500151 KWNLXZCQPWXLHT-UHFFFAOYSA-N 281.400 1.505 30 40 CDEB C[C@H](O)CN/C(=N/C[C@@H]1CCCO1)NCc1ccccc1 72722174 BVEAENUOCAAAFE-ZFWWWQNUSA-N 291.395 1.282 30 40 CDEB N#CCc1ccc(OCCn2ccc(=O)c([N+](=O)[O-])c2)cc1 89783465 HYCKHCVLVXRCIK-UHFFFAOYSA-N 299.286 1.902 30 40 CDEB CCNC(=S)N/N=C/c1ccc(OC)c(C)c1OC 33772595 PSEGQOAJPMSGAZ-OVCLIPMQSA-N 281.381 1.830 30 40 CDEB C=CCNc1cc(S(=O)(=O)N(C)C)ccc1OCC 89116733 XOUOGTXIXSPKSO-UHFFFAOYSA-N 284.381 1.934 30 40 CDEB COC(C)(C)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225789734 BUAIOSQEINCTTH-UHFFFAOYSA-N 276.292 1.847 30 40 CDEB Cc1cnccc1O[C@H]1CCN(c2nccc(C#N)n2)C1 1888859562 RMRWFLRYZNHWPO-ZDUSSCGKSA-N 281.319 1.709 30 40 CDEB C=CCNC(=O)N1C[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1888866520 ZIJZZYURQJMPJC-ZIAGYGMSSA-N 297.362 1.217 30 40 CDEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cn1 1565549300 UIXYDQUGAGVBFW-LSDHHAIUSA-N 289.354 1.624 30 40 CDEB COc1ccc(N/N=C(\C#N)C(=N)N2CCOCC2)cc1 70839 MWXWETAQTDEZIP-BLOLUTEISA-N 287.323 1.296 30 40 CDEB COC(=O)[C@H]1CC12CCN(C(=O)c1ccc(C#N)cc1)CC2 335353846 XSDJDHQYMUWPHK-CQSZACIVSA-N 298.342 1.974 30 40 CDEB COC(=O)[C@@H]1C[C@]1(C#N)C(=O)Nc1ccc(C)cc1 9165433 UJFRVZKLNPSAKL-SMDDNHRTSA-N 258.277 1.636 30 40 CDEB CCO/C(O)=N/[n+]1c(C)nc2cc3c(cc2c1C)OCO3 6843732 CXINPHFNASHNNB-UHFFFAOYSA-O 290.299 1.581 30 40 CDEB Cc1cc(NC(=O)CSc2ncccc2C#N)no1 7051803 KYUKTCSSMFUDGX-UHFFFAOYSA-N 274.305 1.981 30 40 CDEB N#C[C@@H](C(=O)N1CCOCC1)C(=S)Nc1ccccc1 551818 WZUXOZCNJMNIKB-GFCCVEGCSA-N 289.360 1.424 30 40 CDEB CC(C)(C)C(=O)C1=C2SCCN2C(=O)[C@H]1CC(=O)O 103594606 JLVZGJWIWKPSGL-ZETCQYMHSA-N 283.349 1.493 30 40 CDEB CN(CC(=O)NCCC#N)Cc1cnn(-c2ccccc2)c1 27373208 QHPMVALULWLIQG-UHFFFAOYSA-N 297.362 1.334 30 40 CDEB C#CCN(Cc1ccco1)C(=O)c1cc[n+]([O-])cc1 49475357 LIQDCIFGDAKSLF-UHFFFAOYSA-N 256.261 1.189 30 40 CDEB Cc1nc2n(n1)C[C@H](NCc1cccc(C#N)c1)CC2 69951625 XZAZHAMRJNNODC-CQSZACIVSA-N 267.336 1.563 30 40 CDEB C#CCOC(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4247093 YIDIFZRANXIOPU-UHFFFAOYSA-N 293.235 1.481 30 40 CDEB CNC(=S)N/N=C/c1ccc(OC)c([N+](=O)[O-])c1 6228517 WTXHSSXBSPXZHA-WUXMJOGZSA-N 268.298 1.031 30 40 CDEB C=CCNC(=O)CSc1nnc2nc(C)cc(C)n12 6233284 JKLRVPPCSQYRQU-UHFFFAOYSA-N 277.353 1.135 30 40 CDEB N#CCCNC(=O)CN1CCC(C(=O)c2ccccc2)CC1 14809264 VUVXVLXLNXDYJU-UHFFFAOYSA-N 299.374 1.611 30 40 CDEB N#C[C@H](NC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1ccc(F)cc1F 68418746 LETSGMWXWRNVAW-MIMYLULJSA-N 281.218 1.311 30 40 CDEB COc1cc(C#N)ccc1OCCn1cnc(C#N)c1C#N 97146106 LMSKTOUWJREXHD-UHFFFAOYSA-N 293.286 1.586 30 40 CDEB CCN(CC#N)S(=O)(=O)Cc1noc2ccccc12 95940410 GOZYVADQOWYVNM-UHFFFAOYSA-N 279.321 1.503 30 40 CDEB C#CCOc1ccc(CN2CCCC[C@@H]2C(=O)NC)cc1 95982614 VGYJNAIQTYFWHI-MRXNPFEDSA-N 286.375 1.799 30 40 CDEB O=C(N/C(O)=N/c1nncs1)C(Cl)(Cl)Cl 28251758 ZBSGUVXMIVBUFM-UHFFFAOYSA-N 289.531 1.570 30 40 CDEB N#CC1(C#N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217995511 NHWHCEXOWCZCHW-JTQLQIEISA-N 266.709 1.920 30 40 CDEB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218334846 GIYMSZPNXMSYPB-QWHCGFSZSA-N 274.345 1.793 30 40 CDEB C=CCO[C@H]1C[C@@H]2CN(Cc3cccnc3)CCN2C1 96054979 JHYRBASBBOCVIN-CVEARBPZSA-N 273.380 1.543 30 40 CDEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1cc(F)ccc1F 96441800 GLFNNQUGCMKUQS-VXNVDRBHSA-N 275.276 1.984 30 40 CDEB C=CCNC(=O)NCC1CCN(c2ncccn2)CC1 43977711 AOPZBIMIKHDSQS-UHFFFAOYSA-N 275.356 1.178 30 40 CDEB Cc1cc(Cl)ccc1S(=O)(=O)N[C@@H](C)C#N 95439297 UCDIDFNSKBAHSY-QMMMGPOBSA-N 258.730 1.839 30 40 CDEB C#CCN(CC#CC)S(=O)(=O)c1cc(C#N)ccc1C 96428582 XRFPGVILICWRSA-UHFFFAOYSA-N 286.356 1.514 30 40 CDEB COCCNCc1cncc(B2OC(C)(C)C(C)(C)O2)c1 200975302 OOBAZHVMVJNQKD-UHFFFAOYSA-N 292.188 1.117 30 40 CDEB CC(C)(C)NC(=O)[C@H]1CCN(c2ccnc(C#N)c2)C1 1889070297 UCTYHSZNSJHXBS-NSHDSACASA-N 272.352 1.694 30 40 CDEB COc1ccc(OCc2ncc(C#N)c(O)n2)cc1 33268215 UWYRAXHKVWYFPP-UHFFFAOYSA-N 257.249 1.641 30 40 CDEB in-vitro N#Cc1ccccc1NC(=O)C(=O)NC1CCCC1 4583614 QVNLELAZGQHLBA-UHFFFAOYSA-N 257.293 1.556 30 40 CDEB C/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C)S1 12463108 LRCXRVFZJWZVIS-JTQLQIEISA-N 277.349 1.541 30 40 CDEB CCn1ncc(N[C@@H](C)n2cc([N+](=O)[O-])c(C)n2)c1C#N 2787850 KWNNILMTOAMINS-SECBINFHSA-N 289.299 1.818 30 40 CDEB C#CCOc1ccc(CCNC(=O)[C@@H](C)n2cncn2)cc1 58278270 BIKLFRDCZGKSLI-CYBMUJFWSA-N 298.346 1.210 30 40 CDEB N#Cc1ccccc1CN1CCC[C@H]1Cn1cncn1 69596159 BFDANBSOOMTSPG-HNNXBMFYSA-N 267.336 1.814 30 40 CDEB Cc1nnc(=O)[nH]c1N/N=C/c1ccccc1Cl 3946785 BOSRVGMUPATIQT-AWNIVKPZSA-N 263.688 1.573 30 40 CDEB COc1ccc([C@H]2NC(=N)NC(C)=C2C(C)=O)cc1 408729029 AGFVMHQHDWAGQJ-CYBMUJFWSA-N 259.309 1.727 30 40 CDEB CN(CCC#N)C(=O)[C@H]1CCCN1C(=O)Cc1ccccc1 65554192 PBAAEABOABKKBO-OAHLLOKOSA-N 299.374 1.592 30 40 CDEB N#Cc1cccc(S(=O)(=O)N[C@H]2CCCSC2)c1 96452747 AJLYKEUIYOADOS-NSHDSACASA-N 282.390 1.732 30 40 CDEB N#C[C@@]12C(=O)N=C(O)[C@]1(C#N)[C@@H]2c1ccc2c(c1)OCO2 19933456 JBXMSNZVHARBGV-OJNYZHBWSA-N 281.227 1.029 30 40 CDEB C#CCN/C(=N/C[C@H]1CCCO1)NCc1ccccc1 72722303 XOUJBLHRXZRCGQ-OAHLLOKOSA-N 271.364 1.534 30 40 CDEB C=CCn1c(C2CC2)nnc1S(=O)(=O)C[C@@H]1CCCO1 84670713 BMMFZBRMBLJSFP-NSHDSACASA-N 297.380 1.294 30 40 CDEB C/N=C(\NCc1cccc(N(C)C)c1)N[C@@H](C)COC 95959575 RZVZAFWSMJPIQC-LBPRGKRZSA-N 278.400 1.453 30 40 CDEB COCCN(CCC#N)c1ccc(C#N)cc1[N+](=O)[O-] 79099040 MZNOKJWCINLFTE-UHFFFAOYSA-N 274.280 1.833 30 40 CDEB C=CCSc1nnc(CCC(N)=O)n1CC(C)C 25317499 KYPMFHYIFARBAI-UHFFFAOYSA-N 268.386 1.630 30 40 CDEB CC(=O)C1=C(C)NC(N)=N[C@H]1c1ccc([N+](=O)[O-])o1 33777448 XTHNTBKRZOHSDK-JTQLQIEISA-N 264.241 1.010 30 40 CDEB CC1(C)OC[C@H](C=O)N1C(=O)OCc1ccccc1 34215632 HMOZTZIZWRRDMM-LBPRGKRZSA-N 263.293 1.959 30 40 CDEB O=C(O)[C@H]1CCCN1/N=C\c1cccc([N+](=O)[O-])c1 31672610 CZGDXRJIISEYKH-JYVXZMADSA-N 263.253 1.478 30 40 CDEB COc1ccc(-c2noc(N)c2C#N)c(OC)c1OC 226099514 QIWWFNNZXBFBLF-UHFFFAOYSA-N 275.264 1.821 30 40 CDEB O=C(OCC#Cc1ccc(Cl)cc1)[C@@H]1COCCO1 96453074 XMJYIFBOLWLWHR-ZDUSSCGKSA-N 280.707 1.650 30 40 CDEB Cc1cccc(-n2nc(C#N)c(N3CCOCC3)n2)c1C 256047956 PQGNWLKQJLOIKW-UHFFFAOYSA-N 283.335 1.592 30 40 CDEB N#Cc1nn(-c2ccccc2F)nc1N1CCOCC1 256047360 MBSFSIJATHQLNJ-UHFFFAOYSA-N 273.271 1.115 30 40 CDEB N#Cc1ncn(Cc2nnc(-c3cccs3)o2)n1 14143592 ZLRRBQSZIYDLDM-UHFFFAOYSA-N 258.266 1.310 30 40 CDEB CN(CC(=O)NCC(F)(F)F)C(=O)c1ccc(C#N)cc1 48319332 TVFHUTUCCWAIJL-UHFFFAOYSA-N 299.252 1.309 30 40 CDEB COc1ccc(S(=O)(=O)N(C)CC#N)c(C)c1 57539709 IZCONLQTCPLHBG-UHFFFAOYSA-N 254.311 1.148 30 40 CDEB N#CCNC(=O)Cc1ccc(Br)cc1 5768478 QRLUXUCLXFNQER-UHFFFAOYSA-N 253.099 1.631 30 40 CDEB CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O 12730644 XTGPABZHVNQSCA-KAMYIIQDSA-N 277.301 1.833 30 40 CDEB CCCCNC1=C(N2CC2)C(=O)c2ccccc2C1=O 100212333 CSZVIDMTNFLYJP-UHFFFAOYSA-N 270.332 1.983 30 40 CDEB CCn1nccc1-c1cc(C(=O)OC)n2ncc(C#N)c2n1 20605727 SRIBROZHNTVYDG-UHFFFAOYSA-N 296.290 1.271 30 40 CDEB C=CCNC(=O)CN1CCC(O)(c2ccccc2F)CC1 4967538 DBYJELFUGWSWDM-UHFFFAOYSA-N 292.354 1.411 30 40 CDEB C[C@@H](C#N)CN(C)S(=O)(=O)c1ccc(F)cc1 32927642 BLQVKZSHZQFTSE-VIFPVBQESA-N 256.302 1.606 30 40 CDEB C=CCOC[C@H]1CN([C@H]2CCOC2)Cc2ccnn2C1 107210705 CMTAPZIWXWOEBR-ZFWWWQNUSA-N 277.368 1.306 30 40 CDEB N#CCC[C@H](C#N)Cn1cnc2ncccc2c1=O 23400516 CZBNXNZSNUOUTL-SNVBAGLBSA-N 253.265 1.235 30 40 CDEB C=CCNC(=S)Nc1ccc(N2CCOCC2)nc1 55031693 SACCADDUGZSEEV-UHFFFAOYSA-N 278.381 1.391 30 40 CDEB CCN(C[C@H](C)C#N)Cn1nc(-c2ccccc2)oc1=O 58378240 XQOIWWDEGSMXRK-GFCCVEGCSA-N 286.335 1.942 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)c1n[nH]c(=O)c2ccccc12 37841949 LOEFCHRMIINNPR-JTQLQIEISA-N 284.319 1.545 30 40 CDEB O=C(C[n+]1cccc(/C=N/O)c1)NC(=O)Nc1ccccc1 3895764 DSIUHYFOXQALCD-CXUHLZMHSA-O 299.310 1.131 30 40 CDEB CN1N=C(N)/C(=N/Nc2cc(Cl)ccc2Cl)C1=O 6056579 IYDOFEUKLCIRCU-NVNXTCNLSA-N 286.122 1.506 30 40 CDEB COc1cc(/C=N/NC(N)=S)ccc1OC(C)C 5456854 PEOFKPXARTZUOT-VGOFMYFVSA-N 267.354 1.650 30 40 CDEB Cc1cc(C(=O)Nc2ccccc2C#N)cc(=O)[nH]1 74729363 QERIXAANJFGHGE-UHFFFAOYSA-N 253.261 1.807 30 40 CDEB CC(=O)C1=C(C)N(N)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])o1 33680183 FDWSIYQMYITYET-SNVBAGLBSA-N 296.308 1.156 30 40 CDEB C=CCn1cc(S(C)(=O)=O)c(Br)n1 218305157 UGWJHOXWJHUEOO-UHFFFAOYSA-N 265.132 1.235 30 40 CDEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)c2cccn2C)s1 83150975 CDPSFRZSLXMMMU-UHFFFAOYSA-N 299.377 1.792 30 40 CDEB CN/C(=N/C[C@@H]1CCO[C@H](C)C1)NCc1ccco1 195548604 LHYDMVPZHJFCTA-VXGBXAGGSA-N 265.357 1.760 30 40 CDEB CN1CCN(c2cc(C(F)(F)F)cnc2C#N)CC1 95829760 HZUDIGDVQIHLFZ-UHFFFAOYSA-N 270.258 1.724 30 40 CDEB COC[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O 242464028 DTFSJTGCNVNYAY-YNEHKIRRSA-N 283.324 1.492 30 40 CDEB C=C(Br)Cn1cnc2c(cnn2C)c1=O 69599972 CIOKYOXLXHYBSL-UHFFFAOYSA-N 269.102 1.039 30 40 CDEB C=C(Cl)CN1CCc2ccc(S(=O)(=O)NC)cc21 98020648 MDQYHPSPUZGRJD-UHFFFAOYSA-N 286.784 1.710 30 40 CDEB N#CCOC(=O)CCCN1C(=O)c2ccccc2C1=O 8232802 ZRBWWICDVOPBNO-UHFFFAOYSA-N 272.260 1.130 30 40 CDEB C=CCOC(=O)c1cnc2nc(-c3cccnc3)nn2c1C 9926684 AUMVNRIPSFIPIL-UHFFFAOYSA-N 295.302 1.838 30 40 CDEB N#Cc1ccc(OCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 103061713 JQIURKKNTWIJLR-GASCZTMLSA-N 296.326 1.888 30 40 CDEB CCCCCCCCNC(=O)C(=O)NCCOC 103752216 WRTSUHAWACVYBL-UHFFFAOYSA-N 258.362 1.226 30 40 CDEB CN(C)c1ccc(CN/C(N)=N/C[C@H]2CCCO2)cc1 58184930 JSTRPTAQRMFIBU-CQSZACIVSA-N 276.384 1.336 30 40 CDEB CC(C)c1ccc(S(=O)(=O)C/C(N)=N/O)cc1 5522946 ZLWGQUNPDOWWDX-UHFFFAOYSA-N 256.327 1.330 30 40 CDEB C[C@@H](NC(=O)CC1CCCCC1)C(=O)N(C)CCC#N 69902713 VVALPDSNWSWFCJ-GFCCVEGCSA-N 279.384 1.834 30 40 CDEB CCn1cc(-c2c(C#N)c(N)nc(OC)c2C#N)cn1 19932289 HERYWBPRHHSOCF-UHFFFAOYSA-N 268.280 1.299 30 40 CDEB CN(Cc1ccccc1)C(=O)Cn1cnc(C#N)c1C#N 97146064 JCAUZWXQALTKRU-UHFFFAOYSA-N 279.303 1.285 30 40 CDEB C[C@@H](C#N)NC(=O)CCn1c(=O)oc2ccccc21 79297884 KALXHGDTWLWUJO-VIFPVBQESA-N 259.265 1.013 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C=O 225662672 UDXWYMJCYDRWFS-YNEHKIRRSA-N 281.308 1.435 30 40 CDEB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225651555 NBEMGHPOFWBOJO-MJBXVCDLSA-N 279.361 1.262 30 40 CDEB CCS(=O)(=O)N(C)CCCNc1ccc(C)c(C#N)n1 195576692 DMIMHAMFJBZSEH-UHFFFAOYSA-N 296.396 1.345 30 40 CDEB COc1cc(CN(C)c2nccnc2C#N)ccc1O 195546865 MYQJDSUVYRCZRZ-UHFFFAOYSA-N 270.292 1.699 30 40 CDEB COC(=O)c1cc(CC#N)c([N+](=O)[O-])cc1OC 199823348 OWKQIHCJLSIMCD-UHFFFAOYSA-N 250.210 1.456 30 40 CDEB Cc1ocnc1C/N=C(/O)N[C@H](C)[C@@H]1CCCOC1 329379940 NGRHLBJCZFOJAO-MWLCHTKSSA-N 267.329 1.802 30 40 CDEB N#Cc1ncn(Cc2nccn2Cc2ccccc2)c1C#N 97235251 TTXSIGJRZJHHBE-UHFFFAOYSA-N 288.314 1.920 30 40 CDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cscn1 96042023 GLLBGXRITQHGOY-RWMBFGLXSA-N 294.376 1.718 30 40 CDEB N#CCC[C@H](C#N)CN1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1 245312446 JGQSPSCSSXDSNY-LVQVYYBASA-N 272.396 1.846 30 40 CDEB CNC(=O)C(C)(C)CN[C@@H](C)c1cccc(C#N)c1 183839033 SCZHHCJRYSLGQL-NSHDSACASA-N 259.353 1.981 30 40 CDEB C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](O)CCC(=C)[C@H]2[C@@H]1O 257450467 IYJVVMXASRXTET-GGAZOKNXSA-N 266.337 1.732 30 40 CDEB biogenic,in-vitro C#CCN1CCC(C(=O)Nc2ncccc2C)CC1 49376795 DAKXQGDKPHEIHZ-UHFFFAOYSA-N 257.337 1.674 30 40 CDEB Cc1nn2c(=O)cc(-c3ccccc3)[nH]c2c1C#N 167623781 CHYRDXXCRYSVJJ-UHFFFAOYSA-N 250.261 1.870 30 40 CDEB COc1ccc(NC(C)=O)cc1N(CCO)CCC#N 5197125 BODCCJMIZYPXCB-UHFFFAOYSA-N 277.324 1.366 30 40 CDEB CCOC(=O)[C@@H](C)Sc1nc(N)nc(SC)c1C#N 3169369 HANIBVSUPXDKLA-ZCFIWIBFSA-N 298.393 1.696 30 40 CDEB C=CCn1nnc(NC(=O)c2ccc(OC)cc2OC)n1 10010716 WTKPLPMRHHEZFA-UHFFFAOYSA-N 289.295 1.129 30 40 CDEB C=CCNC(=O)[C@H](C)OC(=O)c1ccc(C(C)=O)s1 32776891 RLXHRFWORWSWCB-VIFPVBQESA-N 281.333 1.798 30 40 CDEB CC(C)=NOCC(=O)Nn1c(C)nc2ccccc2c1=O 547490 MBYWMECOINWXJD-UHFFFAOYSA-N 288.307 1.187 30 40 CDEB N/C(S)=C(/C(=O)Nc1ccccc1)[n+]1ccccc1 33362773 NWWQQDNXEJLNCQ-UHFFFAOYSA-O 272.353 1.627 30 40 CDEB N#Cc1ccccc1OCCN1CCC[C@@H]1Cn1cncn1 69738571 YDPMGYMQLYUUIV-OAHLLOKOSA-N 297.362 1.693 30 40 CDEB COCCN1CCN(c2ccc(C#N)cn2)C[C@H]1C 69706676 VYXCLNLOZMKZKP-GFCCVEGCSA-N 260.341 1.110 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc(C)cc3)[C@@]12C#N 100646656 JNHCIKVGMVQAGZ-AEGPPILISA-N 296.330 1.430 30 40 CDEB Cn1cc(/C=C/C(=O)c2cccc(F)c2)c(=O)n(C)c1=O 12972278 JCXHBCDGFXPHIC-VOTSOKGWSA-N 288.278 1.119 30 40 CDEB C#CCOc1cc(OC)c(OC)c(OC)c1C=O 4089773 DKCOWJUYOGSDNV-UHFFFAOYSA-N 250.250 1.537 30 40 CDEB C#CCNC(=O)N1CCN(C(=O)Cc2ccc(C)cc2)CC1 65522905 GMUHYXCABFXVQX-UHFFFAOYSA-N 299.374 1.025 30 40 CDEB CCOC(=O)/C(=N\O)N1CCN(c2ccccc2)CC1 8730237 GDLQYVMHPHOISI-FYWRMAATSA-N 277.324 1.159 30 40 CDEB COc1ccc(S(=O)(=O)CCC#N)cc1OC 19702797 BEAFLNCPABYREP-UHFFFAOYSA-N 255.295 1.391 30 40 CDEB CN(CCCOc1cccc(C#N)c1)Cc1ncnn1C 89741161 LUTIEOQDEDOUBL-UHFFFAOYSA-N 285.351 1.588 30 40 CDEB Cc1nn(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12 217381475 INJXTDBBCKVTHL-UHFFFAOYSA-N 273.145 1.576 30 40 CDEB C/C=C/C(=O)N1CCC(Oc2ncccc2C#N)CC1 96102851 SSBXGZFOXKCLJK-DUXPYHPUSA-N 271.320 1.899 30 40 CDEB Cn1nc(C(F)(F)C(F)(F)F)c(C#N)c1C(=O)O 91252450 WFDCGIHXIPMNAH-UHFFFAOYSA-N 269.129 1.644 30 40 CDEB C#CCn1ccn(-c2ccccc2Cl)c(=O)c1=O 1888917913 MGODUYZGCPINPZ-UHFFFAOYSA-N 260.680 1.286 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccccc1O 169306495 SFXLNOZIEDRHBR-JUOBTAQASA-N 296.326 1.923 30 40 CDEB N#Cc1cccc2c(/C=N\NC(N)=S)nccc12 5203018 JFOBRCYKELBDMI-APSNUPSMSA-N 255.306 1.274 30 40 CDEB C/C(=N/Nc1nc(=O)c(C)n[nH]1)c1ccc([N+](=O)[O-])cc1 6420541 DYTIRTBTNWQEPY-AUWJEWJLSA-N 288.267 1.218 30 40 CDEB CN(C)C(=O)N1CCN(c2cccc(F)c2C#N)CC1 36396579 ZCNSEOUIKXSPTG-UHFFFAOYSA-N 276.315 1.501 30 40 CDEB C=CCN1CCO[C@@H]2CN(C(=O)c3cc[nH]c3)CC[C@@H]2C1 1565544964 VTYMDOQONVAORC-HUUCEWRRSA-N 289.379 1.364 30 40 CDEB O=[N+]([O-])c1ccccc1/C=N/Nc1ncnc2[nH]cnc12 4106455 WEGRUWAEOPZRQB-YAXRCOADSA-N 283.251 1.707 30 40 CDEB CNC(=O)O/N=C(\C(C)=O)[C@@H]1[C@@H](CC#N)C1(C)C 4844177 LHAIGHWBAZMTTB-SFBSIPHCSA-N 251.286 1.473 30 40 CDEB COc1ccccc1Cn1c(=O)c(C#N)cn(C2CC2)c1=O 29750253 WNPMWQXVKTYJBH-UHFFFAOYSA-N 297.314 1.273 30 40 CDEB O=C1CCCC2=C1C(C(=O)O)C1=C(CCCC1=O)O2 3106555 VCEDXVAZHASFSH-UHFFFAOYSA-N 262.261 1.732 30 40 CDEB CCNC(=S)N/N=C/c1c(OC)cc(OC)cc1OC 7008371 BXOKSXZFDRRXFD-OVCLIPMQSA-N 297.380 1.530 30 40 CDEB C=CCN(CC=C)Cn1nc2c3ccccc3ncn2c1=O 57467166 WIGDDFRKAPYYRC-UHFFFAOYSA-N 295.346 1.676 30 40 CDEB C=CCO[C@@H]1C[C@H]2C[C@H]1N(C(=O)c1cnoc1C)C2 107467446 QGWUZOVHUOVNFY-RAIGVLPGSA-N 262.309 1.789 30 40 CDEB CN/C(S)=N/N=C\c1ccc(OC)c([N+](=O)[O-])c1 16901300 WTXHSSXBSPXZHA-SDQBBNPISA-N 268.298 1.443 30 40 CDEB CCCN(CC#N)Cn1cc(C(N)=O)c(-c2ccccc2)n1 65515044 XFWUTSJPPOTBGA-UHFFFAOYSA-N 297.362 1.842 30 40 CDEB Cc1nc(-n2cnc(C#N)n2)c2c3c(sc2n1)CCC3 14181450 GYJRPUKVLHBHME-UHFFFAOYSA-N 282.332 1.941 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1ccc(F)cc1 6855378 IZMXZBYFBVLSSO-LBPRGKRZSA-N 274.251 1.634 30 40 CDEB CCOC(=O)c1nnn(/N=C/c2ccccc2F)c1O 5957577 KOKALECUAAQZFC-VGOFMYFVSA-N 278.243 1.182 30 40 CDEB Cc1cc(NC(=O)CNc2ccc(C#N)cc2)no1 15291210 OHKWXKPNNOHJPG-UHFFFAOYSA-N 256.265 1.905 30 40 CDEB C=CCn1c(S[C@@H](C)C(N)=O)nc2ccsc2c1=O 8937317 JKNXWRRQOKZCKM-ZETCQYMHSA-N 295.389 1.610 30 40 CDEB Cc1c(C[C@H](C#N)C(=O)Nc2cccc(O)c2)cnn1C 61718174 ZSSOHEFFMMQRFS-LLVKDONJSA-N 284.319 1.755 30 40 CDEB O=C1NN=C(c2ccccc2)/C1=N/Nc1cccnc1 71405361 CVCZKJAHJOJQKC-UHFFFAOYSA-N 265.276 1.384 30 40 CDEB Cc1cc(F)cc2c(N3CC[C@@H](C(N)=O)C3)c(C#N)cnc12 76062971 ZLBVTPZRDJIWEK-SNVBAGLBSA-N 298.321 1.866 30 40 CDEB C=CCNC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2O)nc1 84638141 RNUUACATKXXDJA-OLZOCXBDSA-N 275.352 1.713 30 40 CDEB C=C1C(=O)O[C@H]2[C@@H]3[C@]4(CC[C@@]3(C)O)O[C@@]4(C)CC[C@H]12 299817557 IFWNFKWDSMXFLK-MCXFBTIWSA-N 264.321 1.567 30 40 CDEB biogenic,in-vitro OC[C@@H](O)COCCC(F)(C(F)(F)F)C(F)(F)F 1083806427 XQJDGBRMTVFODF-RXMQYKEDSA-N 288.159 1.579 30 40 CDEB CCOC(=O)/C(=N/Nc1ccccc1)N1CCOCC1 3155969 KHIQTPHBYLEVKQ-SSZFMOIBSA-N 277.324 1.307 30 40 CDEB CC1(C)N=C(N)N=C(N)N1c1cccc(OCCC#N)c1 17040027 GJLWZPKFGPHQGV-UHFFFAOYSA-N 286.339 1.165 30 40 CDEB SCCN1CN=C(Nc2nc3ccccc3s2)NC1 19330756 XWOPWIMHEYIJOB-UHFFFAOYSA-N 293.421 1.814 30 40 CDEB C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C=C(C)CC[C@H]1O 585660717 KNEQPJSDSYNUHP-ZOBORPQBSA-N 264.321 1.492 30 40 CDEB biogenic,in-vitro N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c(=S)[nH]c1=O 6188249 DRWWUILZIKYYFQ-UHFFFAOYSA-N 273.273 1.700 30 40 CDEB O=C1C=C(Nc2ncccn2)c2ccccc2C1=O 1586211 LVUBJFXVMNEGCJ-UHFFFAOYSA-N 251.245 1.695 30 40 CDEB C=C1C[C@]2(CCS(=O)(=O)c3ccccc32)OC1=O 2027756 AHRMDTRMXQLGQT-ZDUSSCGKSA-N 264.302 1.562 30 40 CDEB C=CCOC(=O)/C=C(\CC(=O)OCC=C)C(=O)OCC=C 4691841 NZHHDFRSEQSGLN-ZRDIBKRKSA-N 294.303 1.491 30 40 CDEB NC(N)=N/N=C(/c1ccccc1)c1ccccc1F 6568026 DMWRNGDOMQODJH-AQTBWJFISA-N 256.284 1.852 30 40 CDEB C[C@@H]1CCCC[C@@]12NC(=O)N(C[C@H](C#N)CCC#N)C2=O 12569136 USFYHZRABULPPB-TYNCELHUSA-N 288.351 1.931 30 40 CDEB N#C/C(=N\Nc1ccccc1Cl)C(=N)N1CCOCC1 1901200 HVHWTACLTZCKBI-JAYOHMJJSA-N 291.742 1.941 30 40 CDEB O=C1NC2=C(C(=O)CCC2)[C@H](c2ccc3c(c2)OCO3)N1 5257550 IAGBTZNIDWGKHE-AWEZNQCLSA-N 286.287 1.776 30 40 CDEB CN(Cc1cc[nH]n1)S(=O)(=O)Cc1cccc(C#N)c1 71899849 XMZLIUDEXAULGL-UHFFFAOYSA-N 290.348 1.243 30 40 CDEB C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCC#N 71890251 QHWQUWKUAQEFBH-NSHDSACASA-N 253.346 1.841 30 40 CDEB O=C1N(O)c2ccccc2C[C@]1(O)Cc1ccccc1 72233549 CIKJWZGCVAIMPY-MRXNPFEDSA-N 269.300 1.939 30 40 CDEB C[C@@H](C#N)N1CCN(CCN(C)Cc2ccccc2)CC1 97085936 AEPWOPDLMAUYJR-INIZCTEOSA-N 286.423 1.648 30 40 CDEB N#Cc1cnc(N2CC[C@@H](C(CO)CO)C2)c(Cl)c1 72310945 JYEOBQRKUCHULW-SNVBAGLBSA-N 281.743 1.034 30 40 CDEB CC[C@H](CO)NC(=O)Nc1ccc(F)cc1C#N 84733828 FTSJWQKKJIWFPD-SNVBAGLBSA-N 251.261 1.590 30 40 CDEB CC(C)C[C@H](CO)NC(=O)NCC#Cc1ccccc1 95424263 JKUAKQIXGRWIIX-OAHLLOKOSA-N 274.364 1.744 30 40 CDEB C=CC/N=C1\NN=C(c2cc(C(N)=O)oc2C)CS1 72996524 LPCMLXGASRSROF-UHFFFAOYSA-N 278.337 1.269 30 40 CDEB Cc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)o1 6549975 FEHDXEJACZWMGX-CQSZACIVSA-N 278.308 1.799 30 40 CDEB COC(OC)(OC)[C@@H](C#N)NC(=O)c1ccc(C)cc1 72238728 BLBZLSDUMWQTNE-GFCCVEGCSA-N 278.308 1.210 30 40 CDEB N#Cc1ccsc1C(=O)OC[C@@H]1CC(=O)N(C2CC2)C1 96461318 NBINPENOWYKBSE-SECBINFHSA-N 290.344 1.787 30 40 CDEB C=CCOC(=O)N1CCCC[C@@H]1C(=O)N(C)OC 95951512 UWSDEULJPYCDNE-SNVBAGLBSA-N 256.302 1.183 30 40 CDEB CC#CCn1nc(C)c(S(=O)(=O)N2CCCCC2)c1C 95944287 WEMAPBCYEYPGDU-UHFFFAOYSA-N 295.408 1.698 30 40 CDEB CN(Cc1nc2ccccc2n1C)c1nccnc1C#N 96418710 DYXGHKOADOZUMB-UHFFFAOYSA-N 278.319 1.871 30 40 CDEB COCOc1cc(OC)ccc1B1OC(C)(C)C(C)(C)O1 198081232 XTNHYHDOSCITTE-UHFFFAOYSA-N 294.156 1.977 30 40 CDEB CC(CO)(CO)/N=C/c1cc(Cl)cc(Cl)c1O 18096056 DIHGZQTUNKSDAV-LNKIKWGQSA-N 278.135 1.861 30 40 CDEB CC(C)C1=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C1 5008155 NNJVNLPLCPAMGR-SECBINFHSA-N 263.219 1.395 30 40 CDEB COc1nc(N)c(C#N)c(-c2ccncc2)c1C#N 18995844 CCEMOHDSWCEHIL-UHFFFAOYSA-N 251.249 1.478 30 40 CDEB CC1=C[C@]2(C)[C@H]3C=C(C)[C@@H]([C@H]2C(=O)C1=O)[C@@](C)(O)C3=O 4720712 QAWOQTHJEHUDHC-SQXIKUFJSA-N 274.316 1.233 30 40 CDEB CC1=C2[C@@H](C)C[C@@H]3OC(=O)[C@@H](C)[C@H]3[C@H](O)[C@H]2CC1=O 4900019 ONBOKCYOFJJLFE-DVANHRNLSA-N 264.321 1.470 30 40 CDEB N#Cc1c(I)nc2c(c1C#N)CCC2 502607 XUMQNEOFLKRZRT-UHFFFAOYSA-N 295.083 1.918 30 40 CDEB CC(C)(C)[C@]12O[C@@H]1C(=O)[C@@]1(C(C)(C)C)O[C@@H]1C2=O 104184802 GWNVVOXMUHXUQW-DMTCVQMQSA-N 252.310 1.506 30 40 CDEB CCOC(=O)/C(=N\O)C(=O)c1ccc2ccccc2n1 104181748 LVRSUJZIQQYQMW-VBKFSLOCSA-N 272.260 1.811 30 40 CDEB O=C1[C@H]2C/C(=N\O)CC[C@H]2C(=O)N1Cc1ccccc1 12810492 DPRQSIIXZGXVLX-UECOFFFGSA-N 272.304 1.802 30 40 CDEB O=C1CCCC2=C1[C@@H](c1ccsc1)n1nnnc1N2 18195978 CHASHAOUHFYNKG-LLVKDONJSA-N 273.321 1.757 30 40 CDEB [N-]=[N+]=Nc1nonc1NCn1nnc2ccccc21 13799046 AOZFFVJTPSVMNQ-UHFFFAOYSA-N 257.217 1.826 30 40 CDEB CN(C)/C=N/c1nc2ccccc2nc1N1CCOCC1 8663848 HGEWUPQVNCTXLG-LFIBNONCSA-N 285.351 1.688 30 40 CDEB N#Cc1ncn(Cc2nc(-c3ccccc3)no2)n1 14143795 DIHDACGIGDECFU-UHFFFAOYSA-N 252.237 1.248 30 40 CDEB Cc1cc(=O)n2c3ccccc3n(C[C@@H]3CO3)c2c1C#N 7277803 GVBCNDZKRVGVHC-LLVKDONJSA-N 279.299 1.833 30 40 CDEB CCSc1ncc(Cl)c(C(=O)N(CC#N)CC#N)n1 9306686 QQAGDOAKXSNZQQ-UHFFFAOYSA-N 295.755 1.731 30 40 CDEB CS[C@H](C)C(=O)Nc1ccn(CCCC#N)n1 72287831 LRWSVQXNPLWECF-SECBINFHSA-N 252.343 1.877 30 40 CDEB CNC(=O)[C@H]1CCCN(c2ccc(C#N)cc2[N+](=O)[O-])C1 71894532 OABYYFMLGLJCCH-NSHDSACASA-N 288.307 1.429 30 40 CDEB Cc1nc(C)n([C@@H]2CCCN(C(=O)C3(C#N)CCC3)C2)n1 72290177 SHLGRJFCGOHCBI-CYBMUJFWSA-N 287.367 1.752 30 40 CDEB C#CCNC(=O)N1CCCCC[C@H]1c1noc(C)n1 95998913 OBIZSXVBRRPWMD-NSHDSACASA-N 262.313 1.638 30 40 CDEB C=C(C)COCCNC(=O)N1CCO[C@](C)(CC)C1 188207961 YWMDUFCDANAFNY-CQSZACIVSA-N 270.373 1.790 30 40 CDEB C=CCNc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)O 217545816 GQFXAMWPQWXICM-UHFFFAOYSA-N 298.364 1.669 30 40 CDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC 217412589 UGHBTLLHHURJCU-UHFFFAOYSA-N 298.364 1.671 30 40 CDEB CCN(CCC#N)C(=O)COc1cccnc1Cl 77493921 CCHQQIMNHFDVPY-UHFFFAOYSA-N 267.716 1.876 30 40 CDEB CCC#CC[C@](O)(Cn1cncn1)C1(Cl)CC1 255189588 QWOZLSWZRKWIME-LBPRGKRZSA-N 253.733 1.584 30 40 CDEB COCC(=O)N1CCC(Nc2ccc(F)cc2C#N)CC1 89409653 FDSGDDINDWNIDU-UHFFFAOYSA-N 291.326 1.747 30 40 CDEB N#CC1CCN(S(=O)(=O)c2ccc(N)cc2)CC1 185931523 BPLBDNLXHMIQIW-UHFFFAOYSA-N 265.338 1.193 30 40 CDEB CC(=O)NC/C(C)=N\Nc1cccc([N+](=O)[O-])c1 326195 JKHQEUYRIPFTCK-JYRVWZFOSA-N 250.258 1.519 30 40 CDEB CC(C)(C)NC(=O)[C@@H]1CCN(c2nccnc2C#N)C1 1889068361 UEHMZFGLBSQNTB-SNVBAGLBSA-N 273.340 1.089 30 40 CDEB C=CCNC(=O)CN1CCC(N2CCCCC2)CC1 26439319 ZJYQTDBWMSTMGI-UHFFFAOYSA-N 265.401 1.239 30 40 CDEB C=CC/N=C1/SCC(=O)N1NC(=O)c1ccccc1 3098817 JNUZQXPQSNEITQ-BUHFOSPRSA-N 275.333 1.449 30 40 CDEB C#CCn1c([C@@H]2CC(=O)N(CCOC)C2)nc2ccccc21 21172036 FWYJYFURYOKPRX-CYBMUJFWSA-N 297.358 1.632 30 40 CDEB C[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)N1CCCC1 58212759 ORZDFCBTCIPFFF-NSHDSACASA-N 286.335 1.691 30 40 CDEB N#Cc1cccnc1NCC(=O)NC1CCCCC1 58543939 JOCCAGGGPKQNJK-UHFFFAOYSA-N 258.325 1.814 30 40 CDEB CC(C)C/C(N)=N/OCC(=O)NCCc1ccc(F)cc1 48287697 YDUCHLJLUBZQBO-UHFFFAOYSA-N 295.358 1.819 30 40 CDEB Cc1nnc(N2CCO[C@@H](Cn3cccn3)C2)c(C#N)c1C 69418320 MSTHOZQWUMQKTF-CYBMUJFWSA-N 298.350 1.067 30 40 CDEB C/N=C(/NCCCCCC(=O)OC)N1C[C@H](C)O[C@H](C)C1 75583149 RVMYCCUMAKGXPY-BETUJISGSA-N 299.415 1.404 30 40 CDEB COc1cn(-c2ccccc2)nc1C(=O)NCC#N 65579023 FNJBBIUSJIUIAB-UHFFFAOYSA-N 256.265 1.134 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)Nc1cc[nH]n1 66052213 LXCQREKLYZYATC-UHFFFAOYSA-N 272.264 1.307 30 40 CDEB C=CCNC(=O)CN[C@H](C)c1ccc2c(c1)OCCO2 16046917 GWXKVWRRKHSGMO-LLVKDONJSA-N 276.336 1.411 30 40 CDEB C=C(Br)CN1CCC[C@H](N2CCNC2=O)C1 71908400 BUHLUAJSQWBQBK-JTQLQIEISA-N 288.189 1.385 30 40 CDEB Cn1cc(CCC(=O)Nc2ccc(C#N)c(C#N)c2)cn1 72292736 XENJNARYDQGASH-UHFFFAOYSA-N 279.303 1.735 30 40 CDEB N#CCC[C@H](C#N)CN1CCC(n2ccnc2)CC1 84613323 JHUZFSHFMZEQGI-CYBMUJFWSA-N 257.341 1.964 30 40 CDEB Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccn1 409238314 WWOUACHPJFRJSL-QGMBQPNBSA-N 266.308 1.963 30 40 CDEB CCc1n[nH]c(=N/N=C/c2c(O)ccc3ccccc23)n1N 408720020 IVHDJUVCNQOVME-RQZCQDPDSA-N 296.334 1.281 30 40 CDEB N=C(N/N=C\c1ccc(-c2ccccc2)cc1)N[N+](=O)[O-] 38826722 NNQOUGSRYAOXIV-YBEGLDIGSA-N 283.291 1.993 30 40 CDEB N#CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 49418785 CJMDAVZLQVLXGH-UHFFFAOYSA-N 280.349 1.764 30 40 CDEB N#CCC1(O)CN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)C1 193988674 VSFUYSUFHUKHLD-UHFFFAOYSA-N 295.682 1.349 30 40 CDEB COC(=O)C1=CN(c2ccc(Cl)cc2)C(=O)C1=O 225741032 UKWWDETUKBOWCJ-UHFFFAOYSA-N 265.652 1.313 30 40 CDEB O=C(NCCN1CCCCC1)/C(=N\O)c1ccccc1 206583 WEEKIZSFCZYNOF-VKAVYKQESA-N 275.352 1.467 30 40 CDEB CCC(=O)N1CCN(c2ccc(C#N)cc2F)CC1 4217910 SXQSUIIAZXBUPC-UHFFFAOYSA-N 261.300 1.756 30 40 CDEB C#CCCCCC(=O)N1CCCN(C(=O)C2CC2)CC1 158431815 ZVLLUAZTFQMRJU-UHFFFAOYSA-N 276.380 1.651 30 40 CDEB CC1(c2ccc(F)cc2)[C@H](C#N)C(=O)NC(=O)[C@H]1C#N 1624716 CXCPZHNDBRGVNP-GHMZBOCLSA-N 271.251 1.019 30 40 CDEB C=CCCC(=O)N[C@H]1CCN(c2nccs2)C1 253472947 QRZFHCQHZRZXRF-JTQLQIEISA-N 251.355 1.804 30 40 CDEB CC1=C2[C@H](CC1=O)[C@@H](O)[C@H]1[C@H](C[C@H]2C)OC(=O)[C@H]1C 4900018 ONBOKCYOFJJLFE-NGQSYZOFSA-N 264.321 1.470 30 40 CDEB C#CCNC(=O)[C@H]1CC(=O)N(c2cccc(C(C)C)c2)C1 32759599 UCRCRTGFOVHNBW-AWEZNQCLSA-N 284.359 1.912 30 40 CDEB Nc1nnc(S[C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)s1 100924946 KYFDZLFAMJLBDD-KWBOPKPPSA-N 256.356 1.841 30 40 CDEB C[C@@H]1COCCN1CC(=O)Nc1sccc1C#N 26451168 LKOGQENFMLRDJW-SECBINFHSA-N 265.338 1.279 30 40 CDEB CCc1ccc(S(=O)(=O)N[C@H](C)CC#N)cc1 58330827 UKVSKKORLVYNHV-SNVBAGLBSA-N 252.339 1.829 30 40 CDEB Nc1c(Cl)ncnc1N/N=C/c1cccc(O)c1 5420521 ASYHLWBMSJNFOC-FZSIALSZSA-N 263.688 1.864 30 40 CDEB CCOc1ccc(/C=N/N=C(N)N)cc1OCC 5576342 ZBAOBICPJQGYLN-OVCLIPMQSA-N 250.302 1.091 30 40 CDEB C=C(C)CSc1nnc(-c2cc(C)n[nH]2)n1N 9087149 VCBCJUZGNOCFIT-UHFFFAOYSA-N 250.331 1.359 30 40 CDEB C[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 9365486 RJAJTMSTQMQKBP-LLVKDONJSA-N 264.350 1.979 30 40 CDEB Cc1nc(C)n(C[C@@H]2CN(c3ncccc3C#N)CCO2)n1 72276519 HDYDBGKPOXEQNL-AWEZNQCLSA-N 298.350 1.067 30 40 CDEB Cc1ccc(S(=O)(=O)Nc2n[nH]c(C)c2C#N)cc1F 97048788 MGFHWIZQRSNBPB-UHFFFAOYSA-N 294.311 1.838 30 40 CDEB COc1n[nH]c(/N=C(\O)c2scnc2C2CC2)n1 97048524 VRVIGNIKMOFVFC-UHFFFAOYSA-N 265.298 1.784 30 40 CDEB C/N=C(/NCCc1c[nH]c2ccccc12)NC[C@@H](C)O 75583488 WKXOHJWYBOZXME-LLVKDONJSA-N 274.368 1.256 30 40 CDEB COC[C@](C)(C#N)NC(=O)c1ccc(OC)cc1OC 84640322 BIZDUIBMYVKHRG-AWEZNQCLSA-N 278.308 1.362 30 40 CDEB CC(C)[C@H]1NC(=O)N(Cc2ccc(F)c(C#N)c2)C1=O 95983413 ZBZWWUGYJOEFAV-GFCCVEGCSA-N 275.283 1.774 30 40 CDEB CCOC(=O)C(C(=O)OCC)[C@H](C#N)CC(C)C 35823143 PZGIWBPMOSUKEV-JTQLQIEISA-N 255.314 1.915 30 40 CDEB N#C/N=C(\N)NC(=O)/C=C\C=C\c1ccc(Cl)cc1 31601698 XCVDKNVIGXOIHY-TZFCGSKZSA-N 274.711 1.821 30 40 CDEB CC[C@@H](C)n1cnc(S(=O)(=O)NC2(C#N)CCCC2)c1 92352733 CXNRUNDIOPQQCL-LLVKDONJSA-N 296.396 1.969 30 40 CDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3ccc[nH]3)[C@H]2C1 96082764 MOIJDMPRFAMNAO-QEJZJMRPSA-N 290.363 1.837 30 40 CDEB C[S@@+](COc1cccc([N+](=O)[O-])c1)C(=S)NC#N 604938064 NUMBPHZZYQOEDI-SFHVURJKSA-O 284.342 1.535 30 40 CDEB C=CCCC(=O)NCc1cn(-c2ccncc2)nn1 390830531 LPRAHABTEFXWLE-UHFFFAOYSA-N 257.297 1.245 30 40 CDEB C[C@H](C#N)CNC(=O)CCCNC(=O)NC1CCCCC1 71893499 FROLNSAOPSDKLW-GFCCVEGCSA-N 294.399 1.674 30 40 CDEB C[C@@H]1CN/C(=C\C(=O)/C=C/c2ccccc2)C(=O)N1 103815380 YRXGDBVKCXKTDH-AIJNYDBCSA-N 256.305 1.261 30 40 CDEB N#Cc1ccc(N2CCCC[C@@H]2CN2CCOCC2)nc1 71902739 ARGCEZYZYSOEAB-OAHLLOKOSA-N 286.379 1.644 30 40 CDEB C[C@H]1C[C@H]1C(=O)NCCC(=O)Nc1cccc(C#N)c1 36397280 ZMMHADHQLLVHKF-GXFFZTMASA-N 271.320 1.659 30 40 CDEB N#Cc1ccc(F)c(CN[C@H]2CCc3ncnn3C2)c1 69902386 MDZPAHZKHUMVOG-LBPRGKRZSA-N 271.299 1.393 30 40 CDEB C#CC[C@H](C)OC(=O)[C@@H]1[C@H](C)C[C@]2(C)C[C@H]1C(=O)O2 49586654 OBVSWDKFQWVQOD-NVGYGPBWSA-N 264.321 1.919 30 40 CDEB biogenic N#CCC[C@@H](C#N)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O 9254135 KOMCKIHCWYVMHL-JTQLQIEISA-N 297.274 1.748 30 40 CDEB C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccc([N+](=O)[O-])cc1 16740075 BBGXOIJQBJGDQM-CXUHLZMHSA-N 287.279 1.823 30 40 CDEB C=C[C@@H](CC(=O)N1CCOCC1)NC(=O)OC(C)(C)C 72482038 ZLDSNYQJTGMENI-NSHDSACASA-N 284.356 1.315 30 40 CDEB CCN(CC(C)(C)O)S(=O)(=O)c1cccc(C)c1C#N 95448562 RJIUOCTULLBOGH-UHFFFAOYSA-N 296.392 1.648 30 40 CDEB COc1ccc([N+](=O)[O-])cc1CN=C(N(C)C)N(C)C 95948338 VADJEFOEVIYCIQ-UHFFFAOYSA-N 280.328 1.583 30 40 CDEB CC(=O)N/C(=C\c1c(C)cc(C#N)cc1C)C(=O)O 504454553 ISWRFLQJXIUXDI-MLPAPPSSSA-N 258.277 1.737 30 40 CDEB COc1ccccc1N1CCN(c2nccnc2C#N)CC1 263939784 XXIOZZWUTYHTEY-UHFFFAOYSA-N 295.346 1.683 30 40 CDEB NC(=O)CO/N=C(/N)COc1ccc(Cl)cc1Cl 60454580 MKTZYBZYZXTBKU-UHFFFAOYSA-N 292.122 1.146 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)CO 225651947 KGUMWQRDFQENCP-FRRDWIJNSA-N 299.779 1.743 30 40 CDEB C=CCO[C@@H]1C[C@@H]2CN(Cc3ccccn3)CCN2C1 96110682 JFGWDQKGGSGPOY-HZPDHXFCSA-N 273.380 1.543 30 40 CDEB CC(=O)C1=C(O)C(=O)N[C@H]1c1ccccc1Cl 276757 WGDSNJCYWWYCNW-JTQLQIEISA-N 251.669 1.912 30 40 CDEB Cc1ccc2cc(C#N)c(SCC(N)=O)nc2c1 422296 VFTYKZCUFFDKMM-UHFFFAOYSA-N 257.318 1.992 30 40 CDEB Cc1cc(C(F)(F)F)n(C[C@H](C)/C(N)=N\O)n1 12395129 RKNXFLWRBRZSSI-YFKPBYRVSA-N 250.224 1.593 30 40 CDEB COCCN(CCC#N)S(=O)(=O)c1ccccc1 69321623 KTNBWKPLIBIPBB-UHFFFAOYSA-N 268.338 1.237 30 40 CDEB CN1CCCC[C@H]1CN1CCN(c2ccc(C#N)cn2)CC1 69700778 HLJNKXMYAZMCRE-INIZCTEOSA-N 299.422 1.560 30 40 CDEB C=CCNC(=O)c1c(O)n2c3c(cccc3c1=O)CC2 2319844 GMUQGNILUSZRSR-UHFFFAOYSA-N 270.288 1.179 30 40 CDEB COc1ccc(OC)c(/C=N/c2cnn(C)c2C(N)=O)c1 17022079 MVFLBBWFMVDBDH-FRKPEAEDSA-N 288.307 1.287 30 40 CDEB Cc1ccnc2nc(C(=O)N[C@@H](C#N)CC(C)C)nn12 69520857 UTLRDBLCCXYNBX-SNVBAGLBSA-N 272.312 1.101 30 40 CDEB COc1ccc(Cn2nc(C)c(C)c(C#N)c2=O)cc1F 7442249 YEHXERCDEYNTSY-UHFFFAOYSA-N 287.294 1.928 30 40 CDEB CCOCCCN/C(=N\C1CC1)NCC[C@H]1CCCO1 71804106 NEZVGBQTQUHASR-CQSZACIVSA-N 283.416 1.680 30 40 CDEB CN(C[C@H](O)COCc1ccccc1)c1nccnc1C#N 71900396 LJTLBMMQQYCHBD-AWEZNQCLSA-N 298.346 1.362 30 40 CDEB N#Cc1cccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)c1 84364125 IIFTUFAKJYRNGD-CVEARBPZSA-N 299.374 1.229 30 40 CDEB C#CC[C@H](CC)NC(=O)c1ccccc1Cn1cncn1 95962647 BWWXPGNIRKWNKB-AWEZNQCLSA-N 282.347 1.858 30 40 CDEB CCCCN(C)C(=O)CSc1ccc(C#N)nn1 95943149 XRHPFUUSIUNUTK-UHFFFAOYSA-N 264.354 1.699 30 40 CDEB COc1c2c(cc3c1OCO3)CCN(C)C(C(C)=O)=C2 36369869 OTCQSIWJTHQBFR-UHFFFAOYSA-N 275.304 1.842 30 40 CDEB biogenic C#CCNC(=O)N1C[C@@H](C)O[C@H](c2ccc(F)cc2)C1 80570629 SSSPASQDQHHXAP-RISCZKNCSA-N 276.311 1.930 30 40 CDEB N#Cc1cccc(CN2CC[C@@H]3NC(=O)CC[C@@H]32)c1 96186180 HERKYXPGVKLBGT-KBPBESRZSA-N 255.321 1.411 30 40 CDEB N#CCN(CC#N)C(=O)c1ccccc1Br 67798 ZCCQUNFUCDKECV-UHFFFAOYSA-N 278.109 1.938 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@H](O)[C@H](O)C(=C)[C@@H]3C[C@@H]12 5341449 IHJJQRWGZDGKAE-AQLBILIWSA-N 264.321 1.182 30 40 CDEB CCNC(=S)N/N=C/c1ccccc1OCC(=O)OC 5979476 CZAUHHRHMHMCAS-OVCLIPMQSA-N 295.364 1.056 30 40 CDEB O=[N+]([O-])c1ccc(/C=N\[C@H]2CCS(=O)(=O)C2)cc1 17784135 WHQLVWQPFCTCLU-BZPKPHBRSA-N 268.294 1.201 30 40 CDEB CN(Cc1cc(C#N)ccc1F)c1c([N+](=O)[O-])ncn1C 29625014 SEUFXJRYTKDMFP-UHFFFAOYSA-N 289.270 1.975 30 40 CDEB C#Cc1cccc(NC(=O)c2cnc3n(c2=O)CCS3)c1 23010112 YHEOFRCCNQTPEV-UHFFFAOYSA-N 297.339 1.583 30 40 CDEB CCO[C@@H]1N(C)C(=O)C(C#N)=NN1c1ccccc1 1408843 FQMMUWAIBIODTQ-CYBMUJFWSA-N 258.281 1.165 30 40 CDEB CN(C)[C@H](CN/C(N)=N/C[C@@H]1CCCO1)c1cccs1 58159544 RFFOLGYTPFHSQQ-NWDGAFQWSA-N 296.440 1.434 30 40 CDEB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC#N)C1=O 3572793 SMGHVAGCQARWOB-GFCCVEGCSA-N 263.684 1.631 30 40 CDEB C=CCNC(=S)N/N=C/c1ccc(C(=O)OC)cc1 6579503 PZQGIVGZIFGGQX-OQLLNIDSSA-N 277.349 1.457 30 40 CDEB NC(=O)c1ccc(NC(=O)C#Cc2ccccc2)cc1 6726413 KSQDIRGRZYZHRY-UHFFFAOYSA-N 264.284 1.776 30 40 CDEB C=CCc1cc(O)ccc1OC[C@H](O)CNC(C)C 5760534 HNXRWPIZRBNFDD-CQSZACIVSA-N 265.353 1.858 30 40 CDEB world CC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1ccc(N(C)C)cc1 408731416 MGGRURDMKLJYSW-HNNXBMFYSA-N 297.362 1.687 30 40 CDEB CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 408732854 ZWSZVHVNBSLKCV-GFCCVEGCSA-N 290.279 1.398 30 40 CDEB CS(=O)(=O)NCCCNc1ccc(C#N)c(Cl)c1 78874266 DWKBCWWRCYUPLI-UHFFFAOYSA-N 287.772 1.563 30 40 CDEB N#CCN1CCN(C(=O)C[C@@H]2OCCc3ccccc32)CC1 73099731 MJSVMIGSRRBWDU-INIZCTEOSA-N 299.374 1.358 30 40 CDEB C=C(C)COCCNC(=O)N1CCC[C@H]1[C@@H]1CCCO1 225459911 ZJRXSPCMXPDFBR-KBPBESRZSA-N 282.384 1.932 30 40 CDEB COC(=O)N1C=C[C@@H]2C=C(C)[C@H]1C(C#N)(C#N)C2(C#N)C#N 45069414 FBEDOTSJJNZCON-NEPJUHHUSA-N 293.286 1.594 30 40 CDEB CC(C)OCCN1CCN(C(=O)C2(C#N)CCCC2)CC1 80482669 RODAGKSPEHOHPB-UHFFFAOYSA-N 293.411 1.640 30 40 CDEB COc1ccc(-c2ccc(C(=O)NO)o2)c([N+](=O)[O-])c1 226289980 NNURVLUBLGXHFF-UHFFFAOYSA-N 278.220 1.982 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)CO 225655169 JAZLKHTXAGDMCJ-RWMBFGLXSA-N 283.324 1.228 30 40 CDEB C=C[C@@H](C)NC(=O)NCc1cc(C)nc(N(C)C)n1 225592278 QGDSWGUBNRRXAL-SECBINFHSA-N 263.345 1.225 30 40 CDEB Cc1ccc([C@@](C)(O)CNC(=O)C2(C#N)CCCC2)o1 80901777 ZEJHPZSTJNXRNG-AWEZNQCLSA-N 276.336 1.996 30 40 CDEB CCOc1ncnc2c1CN(c1ccc(C#N)cn1)CC2 97201821 CLUPOBSNYBLLNT-UHFFFAOYSA-N 281.319 1.705 30 40 CDEB Cc1nc(C)c(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)s1 95401564 MGZVHQCMLSPLKA-UHFFFAOYSA-N 290.304 1.750 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)C#N 242547633 KOILCMMVQXPUNI-QJPTWQEYSA-N 284.768 1.462 30 40 CDEB C=C[C@@H](C)NS(=O)(=O)Cc1c(F)cccc1F 95980855 LAKUGRGEXFCSKE-MRVPVSSYSA-N 261.293 1.959 30 40 CDEB CCc1nnc(Sc2nnnn2C)c(C#N)c1CC 95411893 YPESFBCEQHWDBA-UHFFFAOYSA-N 275.341 1.148 30 40 CDEB CCOC(=O)/C(=N\Nc1ccc(O)cc1)C(C)=O 16981071 AIYVXIOVOIUOBN-KAMYIIQDSA-N 250.254 1.312 30 40 CDEB N#CCC[C@@H](CC#N)N1CCN([C@H](CC#N)CCC#N)CC1 19365443 LGQVPACUGWLKCJ-HOTGVXAUSA-N 298.394 1.776 30 40 CDEB COc1cc(/C=N/O)ccc1OCC(=O)NC1CC1 226364157 FMBMXOIHNOEOBN-VGOFMYFVSA-N 264.281 1.161 30 40 CDEB Cc1ncnc(N2CCN(c3cccnc3C#N)CC2)c1F 1888843168 SIKSKCBJRNPFIT-UHFFFAOYSA-N 298.325 1.517 30 40 CDEB C=CCO[C@@H]1C[C@H]2CN(C(=O)C3CC(C)C3)CCN2C1 1565549704 ZZLGOPPLHAFQMN-PFSRBDOWSA-N 278.396 1.520 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccco1)C31CC1 12374867 GQFSYCSMKUJPSC-CMIMYOGSSA-N 282.299 1.811 30 40 CDEB CCOC(=O)/C(=C(/C)O)C1([C@@H](C#N)C(N)=O)CCCCC1 100096922 TVDHACHZCHYWBM-OCUQMRJBSA-N 294.351 1.957 30 40 CDEB C=C1[C@H]2CN(CCO)C[C@H]3[C@H]2[C@@H](C(C)(C)O)CC[C@@]13C 2332243379 NYIRSTBBGWHHAY-HNLJFRNMSA-N 279.424 1.900 30 40 CDEB C=CCn1nc(CNc2ccc(OC)cc2)[nH]c1=O 40286535 XKCBBNJUWNBMCM-UHFFFAOYSA-N 260.297 1.378 30 40 CDEB C=C(C)COC(=O)COC(C)OCC(=O)OCC(=C)C 1730631 ORRTXKVLGUUHRU-UHFFFAOYSA-N 286.324 1.604 30 40 CDEB CS(=O)(=O)O[C@H]1CCCS(=O)(=O)c2ccccc21 2041722 RSHJEASWIFOCOQ-JTQLQIEISA-N 290.362 1.271 30 40 CDEB CCOc1ccc(C(=O)C[N+]2(C)CCOCC2)cc1 3068288 CGMGBOIRDNJZHO-UHFFFAOYSA-N 264.345 1.745 30 40 CDEB CCOC(=O)[C@H]1C(=O)O[C@]2(CCOC(C)(C)C2)[C@@H]1C#N 4725819 LHLUYJVQNYEOKY-BFVZDQMLSA-N 281.308 1.190 30 40 CDEB N=C(N)N/N=C\c1ccc(I)cc1 33362269 JLMXBFIFMDQPIG-XGICHPGQSA-N 288.092 1.108 30 40 CDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(C)c(C)c1 103503011 LNMDYPVRKJNBOE-TZMCWYRMSA-N 288.347 1.777 30 40 CDEB C#CC[C@H](NC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1)C(N)=O 96002157 KUVPNFYOUITUQM-UTUOFQBUSA-N 264.369 1.442 30 40 CDEB N#CCCN(CCC#N)C(=O)CNc1ccccc1 37495756 VKGVEZWYBHTSJX-UHFFFAOYSA-N 256.309 1.754 30 40 CDEB C[C@@H](N)[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1 70173680 OFQWNUPHNSIMPU-DGCLKSJQSA-N 293.392 1.306 30 40 CDEB N#Cc1c(CCCNc2ncnc3sccc23)n[nH]c1N 12601168 YFEHHDAQRXXNHZ-UHFFFAOYSA-N 299.363 1.913 30 40 CDEB C#Cc1cccc(NS(=O)(=O)C[C@H]2CCCO2)c1 63156912 XPHSFBQCOONKNO-CYBMUJFWSA-N 265.334 1.589 30 40 CDEB O=[N+]([O-])c1ccc(O)c(/C=N/C[C@H]2CCCO2)c1 19641988 SNHLNYWIVLKXBB-ZTFCMROMSA-N 250.254 1.898 30 40 CDEB Cc1nn(CC(=O)c2ccccc2)c(=O)c(C#N)c1C 7441830 HVDQWDZFEKLWLZ-UHFFFAOYSA-N 267.288 1.615 30 40 CDEB CN1C[C@H](Nc2c(F)cc(C#N)cc2F)CCC1=O 84219792 SLIZWTDMYGZBLM-SECBINFHSA-N 265.263 1.869 30 40 CDEB Cc1ccc2c(c1)C(=O)/C(=C\c1cn(C)c(=O)n(C)c1=O)C2 84205887 JRGTUEXWTLIRSU-WQLSENKSSA-N 296.326 1.215 30 40 CDEB C=C[C@H](C)[C@H](NC(=O)c1ccn2cncc2c1)C(=O)OC 95459600 DFEPIHCNORDRDP-GWCFXTLKSA-N 287.319 1.428 30 40 CDEB C#CCOc1ccc(CN2CCCC[C@H]2C(=O)NC)cc1 95982613 VGYJNAIQTYFWHI-INIZCTEOSA-N 286.375 1.799 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(OC)cc1 218081900 MKQTUSOURGAPAO-AVGNSLFASA-N 265.334 1.735 30 40 CDEB C=C(C)CN1CCN(C(=O)c2ccnn2C(C)C)CC1 72398275 QTGBWVPOUDESKM-UHFFFAOYSA-N 276.384 1.798 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C=O 218491668 XYLQBQBCBZLWGN-TUAOUCFPSA-N 267.281 1.045 30 40 CDEB CN1C(=O)CS[C@H]1c1cn(Cc2ccccc2C#N)nn1 216751961 HFYBZIQASGBHKM-AWEZNQCLSA-N 299.359 1.402 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12 38877477 UHIDZLOHKIJPTQ-QSYFAPPXSA-N 266.337 1.406 30 40 CDEB biogenic,in-vitro C[C@H]1CCCN(/C(N)=N/C[C@H]2CN3CCCC[C@@H]3CO2)C1 90064966 CTDSHXSVVDPQQG-ZNMIVQPWSA-N 294.443 1.286 30 40 CDEB C/N=C(/NCCCN1CCCCCC1)NCCOC 96404101 HDOHKIYSYYPZPG-UHFFFAOYSA-N 270.421 1.064 30 40 CDEB O=C(NCC#CCOc1ccc2c(c1)OCO2)C1CCC1 90730878 CDICKCNWYOKTLI-UHFFFAOYSA-N 287.315 1.714 30 40 CDEB C[C@H]1CN(C2CCN(c3cnccc3C#N)CC2)CCO1 91453636 PATUUYQDACYMPN-ZDUSSCGKSA-N 286.379 1.643 30 40 CDEB Cc1ccc(C)c(S(=O)(=O)n2ncc(C#N)c2N)c1 3249623 QEQDRYJATMNTLL-UHFFFAOYSA-N 276.321 1.191 30 40 CDEB C#CCCOC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1 58278107 ZZCITSCAMJTIAM-UHFFFAOYSA-N 285.259 1.961 30 40 CDEB C[C@@H](NC(=O)Nc1cccc(C#N)c1)C(=O)N1CCCC1 58331185 ORZDFCBTCIPFFF-LLVKDONJSA-N 286.335 1.691 30 40 CDEB COc1cccc(/N=C2/CSc3nnc(C)n3N2)c1 28114132 YYQKJUPXMFSQOC-UHFFFAOYSA-N 275.337 1.975 30 40 CDEB CCOC(=O)CN(CC)S(=O)(=O)c1cccc(C#N)c1 38017419 DIFUYXDHOFOUDD-UHFFFAOYSA-N 296.348 1.132 30 40 CDEB CN(C(=O)Cn1cc(C#N)c(=O)c2ccccc21)C1CC1 69518803 NSUZUOBGDMTWAF-UHFFFAOYSA-N 281.315 1.494 30 40 CDEB O=S1(=O)C[C@@H]2N/C(=N\c3ccccc3)S[C@H]2C1 67172473 FASFLJIYFPSBHR-UWVGGRQHSA-N 268.363 1.176 30 40 CDEB C=CCNC(=S)NC[C@H](c1ccccc1)N(C)C 7637208 SIHSPPQAIMLAMD-CYBMUJFWSA-N 263.410 1.939 30 40 CDEB N#Cc1ccc(C(=O)NCc2nnc3ccccn23)cc1 7898602 NSSJHYQUIHBZQT-UHFFFAOYSA-N 277.287 1.531 30 40 CDEB N#Cc1cc(S(=O)(=O)Nc2cnccn2)ccc1Cl 97095327 QOOZJJLMPOXSKE-UHFFFAOYSA-N 294.723 1.802 30 40 CDEB COc1ncc(NCc2cccc(C#N)c2)cc1C(N)=O 95986264 COEBLLRDLOZUAK-UHFFFAOYSA-N 282.303 1.673 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)CO 218395697 JAZLKHTXAGDMCJ-XQQFMLRXSA-N 283.324 1.228 30 40 CDEB N#Cc1cccnc1N1CCC[C@@H]1C(=O)NCC(F)(F)F 71904099 KTUJXLHUQAWTAY-SNVBAGLBSA-N 298.268 1.601 30 40 CDEB CN(/C(N)=N/CCc1nccn1Cc1ccccc1)C1CC1 181461543 BCRSLEYQDWHENB-UHFFFAOYSA-N 297.406 1.883 30 40 CDEB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@H]2C=O)cc1 225665845 DOMIWJIYVUDXMQ-YNEHKIRRSA-N 252.335 1.575 30 40 CDEB Cc1ccc(Cc2c(N)cc(C#N)n2CC(N)=O)cc1 225857364 LFIHQHNIUQQDQB-UHFFFAOYSA-N 268.320 1.327 30 40 CDEB C=C[C@@H](C)NC(=O)N1CCC[C@H](C2(C)OCCO2)C1 96502256 HLLRHZXUDPTKPG-NEPJUHHUSA-N 268.357 1.746 30 40 CDEB CC(C)(C)c1nnc(N/N=C/c2ccccc2)[nH]c1=O 4136668 WUFIOZDYOPGPST-OQLLNIDSSA-N 271.324 1.908 30 40 CDEB CCNC(=S)N/N=C\c1cc(OC)c(O)c([N+](=O)[O-])c1 19911969 YXYSITZHDDLMAS-MLPAPPSSSA-N 298.324 1.127 30 40 CDEB N#Cc1ccc(N2C[C@@H]3CCN(C4CCOCC4)[C@H]3C2)nc1 1889057311 PSGOIBIEMQUSAO-HOCLYGCPSA-N 298.390 1.643 30 40 CDEB C#CC(C)(C)OC(=O)[C@@H]1CC(C)=CC[C@H]1C(=O)O 1065801 AMYOAUDTVJPWAJ-GHMZBOCLSA-N 250.294 1.999 30 40 CDEB COc1cccc(N2CCN(c3nccc(C#N)n3)CC2)n1 2298048314 OWGPQAWOXKAKTF-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB COc1ccc2occ(/C=N/c3nc[nH]n3)c(=O)c2c1 13109083 NMNSXKFAOKYIND-LHHJGKSTSA-N 270.248 1.670 30 40 CDEB Cc1ccc(S(=O)(=O)N2CCn3ncc(C#N)c32)cc1 1762826 LVLOJTXUFSSEAN-UHFFFAOYSA-N 288.332 1.272 30 40 CDEB COc1ccc(NN=C2C(=O)OC(C)(C)OC2=O)cc1 4293277 ZYNUBEKCKMPPMR-UHFFFAOYSA-N 278.264 1.299 30 40 CDEB CCCC(=O)N1CCC[C@H]1C(=O)[C@@H](C#N)C(=O)NC(C)C 102944287 AIPKEVHXEOELQA-NEPJUHHUSA-N 293.367 1.011 30 40 CDEB COn1c(S[C@H](C)C#N)nc2ccccc2c1=O 542738 WUGOMPQVPCERIR-MRVPVSSYSA-N 261.306 1.459 30 40 CDEB CCOC(=O)c1c(C)n[nH]c1/N=N/[C@H](C#N)C(=O)OCC 103550019 BVBALXKFDKHPMZ-WEJMQFPDSA-N 293.283 1.434 30 40 CDEB C#CCOC(=O)COc1ccc2c(c1)CCC(=O)N2 43903957 UBSYDBZJFPEOGQ-UHFFFAOYSA-N 259.261 1.127 30 40 CDEB N#Cc1cn(Cc2ncc(-c3ccccc3)o2)c(=O)nc1O 48229542 KAPPVDSFIBWILD-UHFFFAOYSA-N 294.270 1.524 30 40 CDEB CCCc1nnc(/N=C(\O)C(=O)NCc2ccco2)s1 17028879 RCYPLNNKFHSXEZ-UHFFFAOYSA-N 294.336 1.988 30 40 CDEB CCN(C[C@H]1CCOC1)S(=O)(=O)c1cccc(C#N)c1 49470225 SBVBNQFZJWZXLQ-CYBMUJFWSA-N 294.376 1.605 30 40 CDEB COC[C@@H](C)N/C(N)=N/Cc1ccccc1OC(F)F 69514224 ULLYOFDAHCKKMZ-SECBINFHSA-N 287.310 1.727 30 40 CDEB Cc1[nH]nc(O)c1[C@@H](c1cccnc1)C(C#N)C#N 5276872 AKLJGXAHECGFKT-LBPRGKRZSA-N 253.265 1.614 30 40 CDEB C=CCNc1nc(N)c([N+](=O)[O-])c(N2CCCC2)n1 5215750 BFOPWKNXEFGSIB-UHFFFAOYSA-N 264.289 1.165 30 40 CDEB Cc1cc(N2CCOCC2)nc(SCCC#N)n1 5744146 YONIMCKAFUPFAU-UHFFFAOYSA-N 264.354 1.627 30 40 CDEB C[C@H](O)CN1CCN(Cc2cn3ccccc3c2C#N)CC1 71877391 KMQLLKHSOKKOBL-AWEZNQCLSA-N 298.390 1.309 30 40 CDEB CC1([C@H]2CCCN(c3nccnc3C#N)C2)OCCO1 97086190 JNAACJJHEVYJPU-NSHDSACASA-N 274.324 1.328 30 40 CDEB C#CC[C@H](NC(=O)c1coc2ccccc12)C(N)=O 95441595 RAOGDQCANAXHGJ-NSHDSACASA-N 256.261 1.040 30 40 CDEB N#CCOc1ccccc1/C=N/n1cnnc1S 408811178 LGVYRSDIRLJLFA-VGOFMYFVSA-N 259.294 1.351 30 40 CDEB O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)cc1O 36617116 PZPZGAOEXGIUCW-LZYBPNLTSA-N 281.271 1.873 30 40 CDEB Cc1cc(=O)[nH]c(N/N=C\c2ccc3c(c2)OCO3)n1 31667458 DOQROIKOBRZDBT-NSIKDUERSA-N 272.264 1.253 30 40 CDEB CCOC(=O)C[n+]1ccc(C(=O)NCc2ccccc2)cc1 32611787 WWJUGXIWCGISMW-UHFFFAOYSA-O 299.350 1.467 30 40 CDEB CCc1nc(SCC(N)=O)c(C#N)c2c1CCCC2 30937483 TXJFQLGVCQDJTK-UHFFFAOYSA-N 275.377 1.972 30 40 CDEB 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CN(C)c1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1 6351341 FOFUZVUFRSOHMQ-IGVUGNCQSA-N 266.366 1.359 30 40 CDEB O=C(CCCCCN1C(=O)c2ccccc2C1=O)NO 4698480 OMSFHHHXKKUCLQ-UHFFFAOYSA-N 276.292 1.348 30 40 CDEB C[C@H]1CN(CC(=O)Nc2ccccc2C#N)C[C@@H](C)O1 16050347 JQJIEAVFZAEVRZ-TXEJJXNPSA-N 273.336 1.606 30 40 CDEB CN1CCN(C2CCN(c3ncccc3C#N)CC2)C1=O 72276405 ZVAHSFUTDIPBQS-UHFFFAOYSA-N 285.351 1.289 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccc(OCC=C)cc1 408709836 XRXGGWOYKQRKNV-UHFFFAOYSA-N 260.293 1.492 30 40 CDEB COc1ccc(CN=C(N(C)C)N(C)C)cc1NC(C)=O 252507960 WYMDQLRQODBMFV-UHFFFAOYSA-N 292.383 1.633 30 40 CDEB CS(=O)(=O)OC[C@@H]1CC(=O)N(Cc2ccccc2)C1 207868942 VKIUUCTXKDJAHR-GFCCVEGCSA-N 283.349 1.011 30 40 CDEB C=CCNC(=S)NN=Cc1ccc2c(c1)OCO2 5725812 YAKUNSPHZWTMSV-UHFFFAOYSA-N 263.322 1.399 30 40 CDEB C=CCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1 11535503 VNDXJNARGMTBJA-UHFFFAOYSA-N 292.320 1.476 30 40 CDEB CCOC(=O)/C(Cc1ccc([N+](=O)[O-])cc1)=N/O 16968625 HLZCURQHIQGVIM-ZRDIBKRKSA-N 252.226 1.531 30 40 CDEB SCCN1CN=C(Nc2nc3ccccc3o2)NC1 19330921 ZQOTUFKPADLKNP-UHFFFAOYSA-N 277.353 1.346 30 40 CDEB C=CCCn1ccn(-c2cccc(F)c2)c(=O)c1=O 2086954065 GFUOZDLSLNTOJU-UHFFFAOYSA-N 260.268 1.714 30 40 CDEB CCOc1ccc(C(=O)/C=C(\O)C(=O)OC)c(OC)c1 100010642 KXDKYXZRSMFUQD-WQLSENKSSA-N 280.276 1.892 30 40 CDEB COCCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C 1857793718 SRZJZJFRAHEWHJ-UHFFFAOYSA-N 266.150 1.137 30 40 CDEB C=CCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C 1621508 QVQXYQSTADXLAR-UHFFFAOYSA-N 268.367 1.608 30 40 CDEB O=C1CCCC2=C1[C@H](c1cccc(O)c1)n1nnnc1N2 12348897 ZIOVMJAPMSONHR-ZDUSSCGKSA-N 283.291 1.401 30 40 CDEB N#CCn1ncn(-c2cccc(C(F)(F)F)c2)c1=O 1393906 NSWPHGOZMSVNBM-UHFFFAOYSA-N 268.198 1.576 30 40 CDEB COc1cccc([C@@H]2CCCN2CC(=O)NCCC#N)c1 44894484 WWKUPZCGPHSPHL-HNNXBMFYSA-N 287.363 1.862 30 40 CDEB Cc1ccc(C#N)cc1NC(=O)NCc1nnc2n1CCC2 58453181 JCJVCWWATSCGCX-UHFFFAOYSA-N 296.334 1.726 30 40 CDEB Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC#N)n1 2408650 NLMHHIWUPDOLCZ-UHFFFAOYSA-N 295.302 1.151 30 40 CDEB N#Cc1ccccc1OCn1nnc2ccccc2c1=O 3618381 UMSJGCMNDLORIQ-UHFFFAOYSA-N 278.271 1.700 30 40 CDEB C#CCSc1nnc(Cc2ccccc2)c(O)n1 13629200 WCYIDXHGVXWFND-UHFFFAOYSA-N 257.318 1.893 30 40 CDEB C/C(=N\NC(N)=S)[C@H]1COc2ccccc2O1 13758664 SVLQCQMEMFPALB-SRMXYGTFSA-N 251.311 1.036 30 40 CDEB N#Cc1ccsc1NC(=O)CSc1cccc[n+]1[O-] 6473472 XDFBEWFVEGLCMW-UHFFFAOYSA-N 291.357 1.984 30 40 CDEB CCOc1ccccc1-c1noc(Cn2cnc(C#N)n2)n1 14144623 WGPHVXWFEPPHOB-UHFFFAOYSA-N 296.290 1.647 30 40 CDEB N#CCOC(=O)CCc1nc(-c2ccsc2)no1 7047075 UNOSETJZSWRTRF-UHFFFAOYSA-N 263.278 1.797 30 40 CDEB N#C[C@@H]1COCCN1C(=O)c1cccc2cc[nH]c12 96449675 AWGHVEKGWYMVKQ-LLVKDONJSA-N 255.277 1.532 30 40 CDEB CC(C)(C)C1=NN(C(=O)CC#N)[C@@](O)(C(F)(F)F)C1 408563871 RGUARZYECQFYMD-JTQLQIEISA-N 277.246 1.785 30 40 CDEB NC(=S)N/N=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 33328370 GBFDUEHBZPUKMB-CHHVJCJISA-N 289.316 1.812 30 40 CDEB O=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1ccco1 95920189 XTWMELMMEYTLGT-ZETCQYMHSA-N 293.300 1.354 30 40 CDEB Cc1cc(C#N)ccc1NC(=O)C1=NO[C@]2(CCCNC2)C1 96268188 RQGHFKPFTIPWBE-MRXNPFEDSA-N 298.346 1.704 30 40 CDEB CS(=O)(=O)/N=C(\O)c1ccn(-c2cccc(F)c2)n1 49054848 JCGNFUDIOPLTLQ-UHFFFAOYSA-N 283.284 1.276 30 40 CDEB Cn1ccnc1CN1CCN(Cc2ccccc2C#N)CC1 69592239 VJYHCMWCNOVCEK-UHFFFAOYSA-N 295.390 1.610 30 40 CDEB C/C(CC(=O)Nc1ccc(C)cc1C)=N/NC(=N)N 17211489 GEVFDYOKUQZCAJ-YVLHZVERSA-N 261.329 1.491 30 40 CDEB C=CCNC(=O)COC(=O)c1ccc2ncsc2c1 3479091 UAVQZBDCDZPHPE-UHFFFAOYSA-N 276.317 1.755 30 40 CDEB Cc1cc(OC2CN(c3cccc(C#N)n3)C2)ccn1 1889090975 LEFCEGSPJLHWMQ-UHFFFAOYSA-N 266.304 1.924 30 40 CDEB O=C1CSC(=S)N1/N=C\c1ccc(O)c(O)c1 51366748 LXWGETOVRGGCFC-WCIBSUBMSA-N 268.319 1.292 30 40 CDEB C[C@]1(C2CC2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 8187300 UKMZHYMZSJBDRS-OAHLLOKOSA-N 269.304 1.779 30 40 CDEB C=CCn1nnnc1NCc1ccc(OCC)c(OC)c1 7601917 GTUIMYAZWPLRGU-UHFFFAOYSA-N 289.339 1.879 30 40 CDEB N#Cc1cccc(CN2C(=O)N[C@@]3(CCSC3)C2=O)c1 24968789 MQPOQIHNDKVSFS-CQSZACIVSA-N 287.344 1.486 30 40 CDEB CCOC(=O)C(=CNc1ccccc1C#N)C(=O)OCC 3118804 CHXNRBQKMDGRMH-UHFFFAOYSA-N 288.303 1.980 30 40 CDEB CCOC(=O)N1[C@H]2C=CC(=O)[C@@H](C=C2)N1C(=O)OCC 100342192 CSRUFDMRRASNTJ-NXEZZACHSA-N 280.280 1.264 30 40 CDEB C[C@]12CN(/N=C/c3ccccn3)[C@]3(C(N)=O)C[C@@H]1CC[C@]23C 100920489 ALEAAHWQTUYBPS-DFPHCSGTSA-N 298.390 1.782 30 40 CDEB COC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])C(C)=O 105250588 JFXHQHTTXWRQHJ-JLHYYAGUSA-N 265.225 1.125 30 40 CDEB C=CCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C#N 48893895 UEACXIXZRHSLIA-UHFFFAOYSA-N 288.292 1.790 30 40 CDEB C/C(=N/N=C1\NC(=O)CS1)c1ccc(F)cc1 5624650 MXUODIHNXLQOAV-AUWJEWJLSA-N 251.286 1.769 30 40 CDEB NC(N)=Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 20457258 AAYTYDUUQQDZBH-UHFFFAOYSA-N 263.282 1.623 30 40 CDEB COc1cc(/C=N/N=C2\NC(=O)[C@@H](C)S2)ccc1O 15222495 HMIZFRXJCMFHQS-NRLRWNIESA-N 279.321 1.342 30 40 CDEB N#Cc1cc(C(=O)OCC(=O)NC2CCCC2)c[nH]1 97234688 YVJKOGUXKAPCJU-UHFFFAOYSA-N 261.281 1.102 30 40 CDEB C=CCNC(=O)Nc1nc2ccc(Br)cn2n1 97376575 BCWORVHTLQVQOJ-UHFFFAOYSA-N 296.128 1.799 30 40 CDEB COC(=O)c1cc(-c2ccco2)nc2c(C#N)cnn12 20605731 AYGPRXQMQQSWGQ-UHFFFAOYSA-N 268.232 1.648 30 40 CDEB C=CCO[C@@H](C)C(=O)N[C@@H]1CCc2nc(C)cn2C1 72279050 YEYWXOWUNXVCAZ-NWDGAFQWSA-N 263.341 1.214 30 40 CDEB C=C(C)[C@@H]1C[C@]2(CO)C(=CC1=O)CC[C@H](O)[C@@H]2C 77257615 VXPARNCTMSWSHF-GZCFXPHUSA-N 250.338 1.847 30 40 CDEB biogenic,in-vitro CCOCCn1c(C#N)cc(N)c1N1CCN(CC)CC1 225870037 OIVZTQUKKDPZRU-UHFFFAOYSA-N 291.399 1.120 30 40 CDEB Cc1cc2n(CCNC(=O)c3ccc(C#N)cc3)ccn2n1 225579050 BBSLLOXDBOJZBA-UHFFFAOYSA-N 293.330 1.746 30 40 CDEB N#Cc1ccc(O)c(NC(=O)[C@H]2C[C@H]3CC[C@@H]2O3)c1 96450043 LOSPIKAYCXRFBR-NRUUGDAUSA-N 258.277 1.770 30 40 CDEB CO[C@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2COC[C@@H]21 96064158 NJDKZFOKHAXGBT-MJBXVCDLSA-N 272.304 1.044 30 40 CDEB N/C(=N/CCc1ccc(-n2cccn2)cc1)N1CCOCC1 252499907 SIROIDDYMPGXDK-UHFFFAOYSA-N 299.378 1.062 30 40 CDEB CS(=O)(=O)OC[C@H]1CC[C@H](OC(F)F)CC1 575441127 DKKFTEAEGBPLDY-ZKCHVHJHSA-N 258.286 1.761 30 40 CDEB O=C(NCC#CCN1CCCC1)NCCc1ccccc1 75164669 BTFUVPRKDBBVPD-UHFFFAOYSA-N 285.391 1.628 30 40 CDEB C/N=C(/NCCc1ccccn1)N(C)Cc1cnn(C)c1 75613070 VRDZREWFSGEFGO-UHFFFAOYSA-N 286.383 1.065 30 40 CDEB O=C(O)[C@H]1CCCCN1/N=C\c1cccc([N+](=O)[O-])c1 5015066 XPZFKZJARYVLNQ-OJLMPMFISA-N 277.280 1.868 30 40 CDEB NC(=S)N/N=C/c1ccc(F)c(Br)c1 5749374 NPYVUHGRZKEAMW-UUILKARUSA-N 276.134 1.755 30 40 CDEB COC(=O)c1cnc(OC)c(B2OC(C)(C)C(C)(C)O2)c1 202761431 CXYPMAIPKKLGHC-UHFFFAOYSA-N 293.128 1.176 30 40 CDEB N#Cc1nc(NC(=O)Cc2cn3ccsc3n2)[nH]c1C#N 26272711 OYKZDCOXIWKDQR-UHFFFAOYSA-N 297.303 1.043 30 40 CDEB N#Cc1ccc(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)cn1 2298032725 ICUXVMBGQBGTBJ-BETUJISGSA-N 268.364 1.874 30 40 CDEB C#CCNC(=O)[C@@H]1CCn2c(C(=O)c3ccccc3)ccc21 1177720287 NOQAXJWNSMBQGP-CQSZACIVSA-N 292.338 1.956 30 40 CDEB CC1(C)C[C@]2(C=CC(=O)c3ccccc32)/C(=C/C(N)=O)N1 100092752 MPRYOHLQYPZUDV-DZXKJOIRSA-N 282.343 1.818 30 40 CDEB Cc1nc(N2CCOCC2)c(C#N)c2c1CCCC2 20573482 XEMVVLLAURLRON-UHFFFAOYSA-N 257.337 1.977 30 40 CDEB C=CCNC(=O)[C@H](C#N)C(=O)c1sccc1CC 101257897 INBRYQIKFSCMQW-SNVBAGLBSA-N 262.334 1.935 30 40 CDEB COc1cc(OC)cc(C(=O)/C=C2/NC(=O)CS2)c1 2656612 ZPCKZZFBCXHOGU-MLPAPPSSSA-N 279.317 1.591 30 40 CDEB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]2C(=O)[C@@H]2[C@H]4C=C[C@H](C4)[C@@H]12)[C@H]1O[C@H]31 103935569 PHAOUBYFNOWQQH-BKTPOEPOSA-N 256.301 1.226 30 40 CDEB CN(C)/C=C(/C(=O)c1ccc(F)cc1)S(C)(=O)=O 100254912 MDDQZMJZJUBJNV-FLIBITNWSA-N 271.313 1.456 30 40 CDEB CC[C@@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(CC#N)cc1 25401954 ZXTYLZBZGOHSKK-MFKMUULPSA-N 288.351 1.774 30 40 CDEB C[C@H](O)CN1CCN(Cc2ccc(F)cc2C#N)C[C@H]1C 106929169 UKFXCROGJQYVSB-OLZOCXBDSA-N 291.370 1.584 30 40 CDEB CC(C)CNC(=O)COC(=O)c1ccc(C#N)cc1 3317149 GDNICOLQLSLSIU-UHFFFAOYSA-N 260.293 1.487 30 40 CDEB CC/N=C(/NC)NCCCOCC1CCOCC1 81645821 IZIQTLGIHZWEIB-UHFFFAOYSA-N 257.378 1.005 30 40 CDEB [O-]/[N+](O)=C\c1cccc[n+]1Cc1ccc(Cl)cc1 12958862 FVVHSMSAVXGNPV-UHFFFAOYSA-N 263.704 1.994 30 40 CDEB Cn1c(N2CCOCC2)c(/C=N/O)c2ccccc21 13136048 SUGLLIHPFYHYNN-XNTDXEJSSA-N 259.309 1.823 30 40 CDEB C#CCN(Cc1ccco1)C(=O)c1ccn(C)c(=O)c1 49465336 YPHFLHWEUVNLDR-UHFFFAOYSA-N 270.288 1.254 30 40 CDEB C=CCN(CC=C)C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 96953681 UIPUZFDSROSVCX-SMDDNHRTSA-N 280.393 1.641 30 40 CDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc(F)cc1 55227755 OPDIJHIQXWIEDQ-IACUBPJLSA-N 298.277 1.014 30 40 CDEB N#C[C@]1(N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 218033700 KOBXVIGDKABEQS-HRCADAONSA-N 298.367 1.847 30 40 CDEB Cc1sc(NC(=O)Cn2cnc(C#N)n2)c(C)c1C 134011868 PIASLBHURDDORL-UHFFFAOYSA-N 275.337 1.775 30 40 CDEB CNC(=NC[C@@H](c1ccccc1Cl)N(C)C)NC 195522075 DKNBUHOGUPBJFI-LBPRGKRZSA-N 268.792 1.738 30 40 CDEB CN(C)C(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1 96183608 DRGYJOFLRRHEFR-HRCADAONSA-N 299.374 1.378 30 40 CDEB CCN1CC[C@@H]2[C@H](C1)OCCN2C(=O)C1(C#N)CCCC1 253416465 DFMBJPHZHZISDC-KGLIPLIRSA-N 291.395 1.392 30 40 CDEB N#Cc1ccc(CN2CC(n3cccn3)C2)c(F)c1 69389902 MFCZHECORWEFCE-UHFFFAOYSA-N 256.284 1.951 30 40 CDEB N#C[C@H]1COCCN1Cc1ccc2ccccc2n1 89130890 GVEIISHYMPHVPP-AWEZNQCLSA-N 253.305 1.959 30 40 CDEB Nc1nnnn1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 5750110 IOAINABOYDCTEB-VGOFMYFVSA-N 299.250 1.306 30 40 CDEB N=C1NC(=O)/C(=N\Nc2ccccc2[N+](=O)[O-])S1 4293289 VLOCYAOEMOJJSE-MDWZMJQESA-N 265.254 1.118 30 40 CDEB O=C1NN=C(C(F)(F)F)/C1=N/Nc1cccc(F)c1 5568818 GTFLRLFBZQJQIH-UHFFFAOYSA-N 274.177 1.642 30 40 CDEB COc1ccc(CC[C@@]2(C)NC(=O)N(CC#N)C2=O)cc1 7411511 SBWVKWXHMFKKRA-OAHLLOKOSA-N 287.319 1.462 30 40 CDEB C#CCNC(=O)c1ccc(OC[C@H]2CCCO2)nc1 244986233 JLWGEFOJJMDFPP-GFCCVEGCSA-N 260.293 1.002 30 40 CDEB Cn1nccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21 20607178 LBNNCIZNKLLKLZ-ZDUSSCGKSA-N 298.350 1.670 30 40 CDEB C=CCNC(=S)NNC(=S)Nc1ccccc1C 7520934 CYIHUNOOGBJVDP-UHFFFAOYSA-N 280.422 1.847 30 40 CDEB CN1CCO[C@H]2CCN(Cc3ccc(F)c(C#N)c3)C[C@@H]21 108524534 BSOGBLHXYBOXOT-HOTGVXAUSA-N 289.354 1.602 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc[nH]1 100316689 IDVPYOMTLIJLIY-BCXRKNALSA-N 281.315 1.402 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1c(Cl)c2ccccc2n1C 103508218 IYMDTSRHLYCVFX-VIFPVBQESA-N 289.722 1.900 30 40 CDEB COc1ccc([C@H](C(C#N)C#N)[C@H]2C(=O)NN=C2C)cc1 105488420 ZNDYAEZXGRMUKI-UONOGXRCSA-N 282.303 1.564 30 40 CDEB Cc1cccc(S(=O)(=O)/N=C(\O)[C@H]2COCCO2)c1 48511988 SIMOWVPGJAJESW-LLVKDONJSA-N 285.321 1.056 30 40 CDEB N/C(=N\OC(=O)c1ccc(F)cc1)c1cnn2cccnc12 13644262 GCMAFBCBTHHVRM-UHFFFAOYSA-N 299.265 1.346 30 40 CDEB CC1=C(C(=O)N(C)C)[C@@H](c2ccc(C#N)cc2)NC(=O)N1 6378413 BSRBDTGJVBPQCX-CYBMUJFWSA-N 284.319 1.274 30 40 CDEB CC(=C/c1ccccc1)/C=N/N(C)c1cc(=O)n(C)c(=O)[nH]1 4703181 VMOPXAMOCRBFEN-UYBXCHHFSA-N 298.346 1.599 30 40 CDEB CC(C)C[C@@H](C(=O)NCC#N)N1CCCCC1=O 87233653 PRCVTIPBHWSOJJ-NSHDSACASA-N 251.330 1.053 30 40 CDEB C=CCCS(=O)(=O)NC[C@@H](O)c1ccccc1C 95433125 XBBKSGZYIGXOAR-CYBMUJFWSA-N 269.366 1.524 30 40 CDEB C=CCN1CCCN(C(=O)c2cc(C)n(C)n2)CC1 72252459 SENPFJOTDDFZRV-UHFFFAOYSA-N 262.357 1.062 30 40 CDEB COc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(C)(=O)=O)cc1 225635640 XPGLMNNWRCMFMV-IJLUTSLNSA-N 254.307 1.021 30 40 CDEB N#Cc1ncn(Cc2ccn(-c3ccc(F)cc3)n2)c1C#N 97235157 FQMPXRYYJYCTIH-UHFFFAOYSA-N 292.277 2.000 30 40 CDEB C=CCN1CCC2(CCN(c3ncccn3)CC2)C1=O 96046822 KJEPMOXAGLYTLV-UHFFFAOYSA-N 272.352 1.482 30 40 CDEB COc1cc(C#N)ccc1Cn1ccc([C@@H](C)O)n1 97098306 NZKQYWNSISZNMF-SNVBAGLBSA-N 257.293 1.865 30 40 CDEB COC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1ccc(C#N)cc1 248861359 SAGWNJOQZIYNCZ-KKUMJFAQSA-N 298.342 1.972 30 40 CDEB Cc1cn2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1 694937711 QWLPLJUJYFNHGJ-UHFFFAOYSA-N 258.130 1.942 30 40 CDEB CC(=O)Nc1ncccc1B1OC(C)(C)C(C)(C)O1 206105017 BQNMQCAETQPHRT-UHFFFAOYSA-N 262.118 1.339 30 40 CDEB CC(C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C 35464308 LBZXZXIGWNHGTB-KYOSRNDESA-N 284.352 1.079 30 40 CDEB biogenic,in-vitro C[C@@]1(c2ccco2)C(=O)N(CCC#N)C(=O)N1CCC#N 40146023 CRGFBTDLWGYECU-CQSZACIVSA-N 286.291 1.586 30 40 CDEB Cc1nc(SCCCC#N)sc1CC(N)=O 40480366 KSUSQIDMKNOURK-UHFFFAOYSA-N 255.368 1.875 30 40 CDEB CCOC(=O)[C@@H](Cc1ccc(OC)c(C#N)c1)NC(C)=O 1611148 DCDILFIAECFHFW-CYBMUJFWSA-N 290.319 1.177 30 40 CDEB N#Cc1cc(N2CC[C@@H](N3CC=CC3)C2)ccc1[N+](=O)[O-] 102254388 IWICBWZPXANOOR-CQSZACIVSA-N 284.319 1.917 30 40 CDEB C[C@@H]1C[C@H]1C(=O)[C@@H](C#N)C(=O)NCCc1ccccc1 102625485 HWULTYXJXAOVGL-MRVWCRGKSA-N 270.332 1.710 30 40 CDEB N#CCc1ccc(/N=N\c2c(N)nc(N)nc2N)cc1 104094906 RGMXQHQDSZBUSK-VXPUYCOJSA-N 268.284 1.705 30 40 CDEB C=CC/N=C(\NCCOC)NCc1nccs1 75583110 ZNYVGHAONFNJEJ-UHFFFAOYSA-N 254.359 1.011 30 40 CDEB C=CCn1ccnc1[C@@](O)(C(=C)C(=O)OC)C(F)(F)F 12628502 UKYXNPVIIPNXHK-NSHDSACASA-N 290.241 1.548 30 40 CDEB C#CCNC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 12899546 APNIQLGIJWXBIX-QMMMGPOBSA-N 260.318 1.482 30 40 CDEB O=C(/N=C1\NCCS1)C1C[C@@H]2CCC[C@H](C1)C2=O 13133725 HUDTYQTVKWDCDR-ULKQDVFKSA-N 266.366 1.601 30 40 CDEB C[C@]1(c2ccc(F)cc2Cl)NC(=O)N(CC#N)C1=O 65536703 CBXKURPLGSUWAM-GFCCVEGCSA-N 281.674 1.770 30 40 CDEB CCN1CCCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC1 65588256 GFKFZMIAULDXEY-HNNXBMFYSA-N 280.416 1.068 30 40 CDEB Cc1cccc(C2(/C(O)=N/S(C)(=O)=O)CC2)c1 65764051 CJGHFLSSGCDQLN-UHFFFAOYSA-N 253.323 1.943 30 40 CDEB COC(=O)/C=C1/S/C(=N/c2ccccc2)N(N)C1=O 4702765 ANHPGVZJXSGIEZ-MLMLVFRPSA-N 277.305 1.180 30 40 CDEB C#CCC(C)(C)OC[C@H](O)CN1C[C@@H](C)O[C@H](C)C1 28295242 ULYFPOYSVRWWBS-MGPQQGTHSA-N 269.385 1.275 30 40 CDEB CC(C)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O 71041551 XUTVSQUPDYJBJG-AWEZNQCLSA-N 257.337 1.657 30 40 CDEB C[C@@H](O)C#CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 19707525 WTRGBCIZIRWVIO-CYBMUJFWSA-N 289.335 1.101 30 40 CDEB CC(C)(C)OC(=O)N1CCC(C#N)(N2CCOCC2)CC1 85348090 PBBFBGRHOJHAKQ-UHFFFAOYSA-N 295.383 1.612 30 40 CDEB in-vitro C#CC[C@@H](C)NC(=O)Nc1ccc(-n2nccn2)cc1 95962259 ULCRQIGQLKAEBX-LLVKDONJSA-N 269.308 1.801 30 40 CDEB C#Cc1cccc(NC(=O)C(=O)N2CCO[C@@H](C)[C@@H]2C)c1 190033535 ZMGCFSSOJAOLSI-RYUDHWBXSA-N 286.331 1.242 30 40 CDEB CC#CCN1c2ccccc2N(CC#CC)S1(=O)=O 96430137 SAAWSSLULQTFJT-UHFFFAOYSA-N 274.345 1.604 30 40 CDEB C[C@@H]1c2ccsc2CCN1CC(=O)NCCC#N 12784178 MUZOFBZHWDKTKZ-SNVBAGLBSA-N 263.366 1.697 30 40 CDEB C=CCNC(=S)/N=C1/N=[S@](C)(=O)c2ccccc21 17108149 OQWPFXGJDASRLW-GPZRYRNASA-N 279.390 1.964 30 40 CDEB CCCOC(=O)[C@H](S)[C@H](S)C(=O)OCCC 17188229 DLHAHKNSMQRENV-OCAPTIKFSA-N 266.384 1.490 30 40 CDEB N#Cc1cccc(C(=O)N[C@H]2CCn3nccc3C2)c1 253470898 AEFZVWBAFURZFH-ZDUSSCGKSA-N 266.304 1.500 30 40 CDEB C[C@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1 36240657 JTPAQECQCXIIIR-ZETCQYMHSA-N 277.349 1.824 30 40 CDEB Cc1nnc(N2CC(NC(=O)c3cccc(C#N)c3)C2)s1 1888853151 BQBHQAGOMCWCJZ-UHFFFAOYSA-N 299.359 1.337 30 40 CDEB CC1(C)OB(c2cnc(NCC(F)F)nc2)OC1(C)C 1888974335 VWMBEUWCVZCOOD-UHFFFAOYSA-N 285.103 1.453 30 40 CDEB CC(C)C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)O 21802225 CXBSZFREFQAVFU-LBPRGKRZSA-N 296.348 1.336 30 40 CDEB C[C@H]1CN(C(=O)CN(C)c2ccc(C#N)cn2)C[C@@H](C)O1 50024504 WPGSNKLHVRPHLQ-TXEJJXNPSA-N 288.351 1.025 30 40 CDEB C[C@@H](O)CN1CCN(Cc2ccc(C#N)cc2F)CC1 69652229 KDWPPRFVKNIGDZ-GFCCVEGCSA-N 277.343 1.196 30 40 CDEB CCOC1=C(NC(C)=O)C(=O)c2ccccc2C1=O 1710912 FQSLRMIFTXKZLB-UHFFFAOYSA-N 259.261 1.450 30 40 CDEB N#Cc1ccc(CCC(=O)N[C@@H]2CCCCNC2=O)cc1 42479570 RCXANMXEBAYWEP-CQSZACIVSA-N 285.347 1.276 30 40 CDEB Fc1c(F)c(F)c(/C=N/n2cnnc2)c(F)c1F 3234872 FZKZGUGRZNTMFL-BGJNBMQZSA-N 262.141 1.856 30 40 CDEB N#Cc1ccc(NC(=O)COC(=O)c2cnccn2)cc1 3317008 LCRBMFXCLFQBIB-UHFFFAOYSA-N 282.259 1.144 30 40 CDEB C=CCNC(=O)Nc1ccc(NC(C)=O)c(OC)c1 48387096 ZNADQHDYMWOCHT-UHFFFAOYSA-N 263.297 1.961 30 40 CDEB CCN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 6205582 IOXGRDMCFRWKNY-UHFFFAOYSA-N 260.297 1.608 30 40 CDEB C[C@@H](Nc1ncnc2c1cnn2CCC#N)[C@@H]1CCCO1 65520532 UVANVIVZYUZFOX-PWSUYJOCSA-N 286.339 1.719 30 40 CDEB CN(CCC#N)C(=O)COC(=O)c1n[nH]c2ccccc12 6516551 YJDOMKQCYAGTLU-UHFFFAOYSA-N 286.291 1.092 30 40 CDEB CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)o1 408994961 JZUYHYJBOLDMCM-CXUHLZMHSA-N 283.287 1.976 30 40 CDEB C=CCNC(=O)CN1CCC[C@@H]1CN1CCCCC1 69077990 HVHSFWOKYMIPHS-CQSZACIVSA-N 265.401 1.239 30 40 CDEB C[C@@H]1CN(C(=O)Nc2nn(C(C)(C)C)cc2C#N)CCO1 79072992 NWXWDZLALUXZJP-SNVBAGLBSA-N 291.355 1.762 30 40 CDEB C=CCNC(=O)N1CCOC[C@@H]1C[C@H](O)c1ccccc1 84638133 HZWCABREKVNWEK-GJZGRUSLSA-N 290.363 1.707 30 40 CDEB CCN(CC#N)C(=O)[C@@H](NC(=O)c1ccco1)C(C)C 79297843 SBRLCVBZEIECOQ-LBPRGKRZSA-N 277.324 1.406 30 40 CDEB CC/N=C(/NC)NCc1ccc(C)cc1OCCOC 95975705 ZKPUMSBSXIISSB-UHFFFAOYSA-N 279.384 1.705 30 40 CDEB C#CCOC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 69200014 BTVALJOXUUZHLD-CYBMUJFWSA-N 257.289 1.212 30 40 CDEB Cc1cncnc1N1CCN(c2cc(C#N)ccn2)CC1 603272755 VFHUSXFHFMKWCT-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB N#Cc1nn(-c2ccc(F)cc2)nc1N1CCOCC1 256047038 JVYFJAZGPXWCGX-UHFFFAOYSA-N 273.271 1.115 30 40 CDEB CCN(CC#N)S(=O)(=O)c1ccc2oc(=O)ccc2c1 49442938 JBJDWIAYZJOTMR-UHFFFAOYSA-N 292.316 1.327 30 40 CDEB COc1ccccc1N1CCN(c2nccc(C#N)n2)CC1 295621924 ZYCQIMFLRWKMCI-UHFFFAOYSA-N 295.346 1.683 30 40 CDEB C=CCNC(=O)Nc1nc(C(=O)OCC)cs1 36709115 MRFPDCVDSNVUQH-UHFFFAOYSA-N 255.299 1.627 30 40 CDEB CCN1CCC[C@H]1CN/C(N)=N/Cc1ccccc1OC 69705426 JVJQSHROCSLHRS-AWEZNQCLSA-N 290.411 1.584 30 40 CDEB C=CCn1nnnc1NCc1ccc([N+](=O)[O-])cc1 6856426 KHMVIPGMBHJVEY-UHFFFAOYSA-N 260.257 1.379 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O 10219959 QRAIGBRYQDDURE-UHFFFAOYSA-N 294.376 1.450 30 40 CDEB CCCN(CCC)CCn1c(=O)c(C#N)cn(CC)c1=O 96010401 XKEVLHWUIOECFL-UHFFFAOYSA-N 292.383 1.024 30 40 CDEB N#Cc1nc(-c2ccc(Br)o2)oc1NN 72193614 FFWVWUMTLUZXFJ-UHFFFAOYSA-N 269.058 1.854 30 40 CDEB N#Cc1ccc(S(=O)(=O)NCCc2ccccn2)cc1 9368318 AORIPSXJDYKOTA-UHFFFAOYSA-N 287.344 1.474 30 40 CDEB C=CCNS(=O)(=O)c1ccc(C(=O)OC)cc1C 71847854 RZGVFZZZWUXNDF-UHFFFAOYSA-N 269.322 1.246 30 40 CDEB N#CCCCOc1ccc([N+](=O)[O-])cc1-n1cnnn1 72295143 FQIXHMPXEVFWDJ-UHFFFAOYSA-N 274.240 1.253 30 40 CDEB CS(=O)(=O)CCNc1snc(Cl)c1C#N 95403364 KZRYDVOJUXJKIN-UHFFFAOYSA-N 265.747 1.125 30 40 CDEB CC(=O)NCCNc1nc2ccc(C)cc2cc1C#N 35289204 VFDABFCFRMZZTA-UHFFFAOYSA-N 268.320 1.963 30 40 CDEB CC(C)(C)OC(=O)N1CCC[C@@H](OC[C@H]2CO2)C1 36473668 YMJFIHFOWRJTCX-MNOVXSKESA-N 257.330 1.801 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C(=O)O 218416100 UKJIGIUCXNWESK-DMDPSCGWSA-N 297.307 1.321 30 40 CDEB C=C(Cl)CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1 88616170 KZHIDSYCHVFCJH-ZDUSSCGKSA-N 285.819 1.367 30 40 CDEB C=CCN1CCN(C(=O)[C@@H]2CCOC2)Cc2cccnc21 96198899 XUVQBHJDKZBVNV-CQSZACIVSA-N 287.363 1.453 30 40 CDEB COCCN1CCN(Cc2ccc(C#N)cc2)CC1 53420069 GXWXELUZQRBNBI-UHFFFAOYSA-N 259.353 1.322 30 40 CDEB C=CCNc1nn(-c2ccc(OC)cc2)nc1C(=O)O 256049164 YMXKWNWERASGPL-UHFFFAOYSA-N 274.280 1.572 30 40 CDEB CCOC(=O)/C(=C\Nc1cc[nH]n1)C(=O)C(F)(F)F 100038268 RZPWMAVMWJHSGK-WAYWQWQTSA-N 277.202 1.400 30 40 CDEB CC(C)(CNc1ccc(CC#N)cc1)S(C)(=O)=O 95996672 CSNABNSVKBMBQD-UHFFFAOYSA-N 266.366 1.988 30 40 CDEB C/C(=N/O)c1c2c(c(O)c3c1OCO3)CN(C)CC2 520267 UVKNIGPONTYVMY-AUWJEWJLSA-N 264.281 1.307 30 40 CDEB biogenic N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(F)cc1 12374671 FNVQLWCPUQJKED-UHFFFAOYSA-N 254.224 1.507 30 40 CDEB C=CCNCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 28616992 WWSAJLRUTPEOGO-NSHDSACASA-N 276.336 1.411 30 40 CDEB CCC[C@@H]1O[C@@]2(C)OC3=NC(=N)[C@](C#N)([C@@H]2C)[C@@]31C#N 4425175 FCLWDICVGNBMKO-IAGMZPTQSA-N 272.308 1.977 30 40 CDEB C=CCNC(=O)c1sc(N2CCCC2)nc1N 21775210 IEIICEAOHLNZBN-UHFFFAOYSA-N 252.343 1.241 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)c1cccnc1OCCOC 69369658 MKAGUKXAKPEQCX-GFCCVEGCSA-N 291.351 1.729 30 40 CDEB Cc1nn(Cc2nc(C(C)(C)C)no2)c(=O)c(C#N)c1C 24047691 CHQRABRMXQUZCB-UHFFFAOYSA-N 287.323 1.461 30 40 CDEB N#Cc1ccc(NCc2nnc3n2CCC3)c([N+](=O)[O-])c1 12537106 SNBCIVPZRVKTKL-UHFFFAOYSA-N 284.279 1.616 30 40 CDEB COC(=O)CN(CC#N)Cc1cc(OC)cc(OC)c1 58150325 SOIVKOWCJFXVDZ-UHFFFAOYSA-N 278.308 1.202 30 40 CDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(C(=O)O)cc2)C1=O 3528174 IDGLYUAATUEPFL-VLHYRRCOSA-N 289.291 1.439 30 40 CDEB CNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1 13479139 KILPYBIZHVJPTD-MHWRWJLKSA-N 273.365 1.690 30 40 CDEB O=S1(=O)CC[C@H](/N=C/c2cccc(Cl)c2)C1 6480383 ZOLITBYMJJECFE-DELQEKLWSA-N 257.742 1.946 30 40 CDEB COc1cc(/C=N/n2cnnc2)cc(Cl)c1OC 4525009 YSWYZHPODKIMQG-PJQLUOCWSA-N 266.688 1.831 30 40 CDEB C=CCOc1ccc(CNCCNCCO)cc1OCC 22075901 YLTCQLLRCJODNM-UHFFFAOYSA-N 294.395 1.322 30 40 CDEB CCCC(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 6758106 HGAXRNWIKVUKGE-UHFFFAOYSA-N 284.323 1.889 30 40 CDEB CCO[C@@H]1C[C@@H](N(C)CC(=O)NCC#N)C12CCCC2 96419701 GHUYEHSJODFITB-CHWSQXEVSA-N 279.384 1.296 30 40 CDEB CC/N=C(/NCCOC)NCCc1nc(CC)c(C)s1 71804050 UHVZXZLVCIFWHP-UHFFFAOYSA-N 298.456 1.758 30 40 CDEB CN(CC(=O)OCc1ccccc1C#N)c1ncccn1 23174113 AELINAICGBZECY-UHFFFAOYSA-N 282.303 1.528 30 40 CDEB N#Cc1c(Cl)nsc1N(CC(N)=O)C1CC1 97166110 REPCYWUKRPIBBS-UHFFFAOYSA-N 256.718 1.122 30 40 CDEB C=CCN(CCO)S(=O)(=O)c1ccc(F)c(C)c1 76716242 ZAEPWVYLUDIBQY-UHFFFAOYSA-N 273.329 1.303 30 40 CDEB C/N=C(/NCc1ccccn1)NCc1cccnc1N(C)C 95948120 PSLRJQTZMQDPBR-UHFFFAOYSA-N 298.394 1.408 30 40 CDEB CC(C)CN/C(N)=N/Cc1nnc2n1CCCCC2 75127866 OYVUNPRIDVNLMI-UHFFFAOYSA-N 264.377 1.065 30 40 CDEB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)O)cc1 218246093 AZPGEQBGEKJDGS-GVXVVHGQSA-N 279.317 1.100 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(C#N)C#N 218355305 UCFZAHLAQOZEMF-NWDGAFQWSA-N 278.308 1.760 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C#N)CO 225632910 WVSXHUFUQSFFFC-YNEHKIRRSA-N 265.334 1.089 30 40 CDEB Nn1cnnc1N/N=C\c1cc(Cl)cc(Cl)c1O 16383247 CPROGNDPWJBRMQ-DXNYSGJVSA-N 287.110 1.450 30 40 CDEB C=CCN1CC[C@]2(CCCN(C(=O)C3(F)CCC3)C2)C1=O 1614930842 MVWXKHVXBXRUTN-HNNXBMFYSA-N 294.370 1.906 30 40 CDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccccc1 4126293 ABPUOIXKDMBDKW-SOUVJXGZSA-O 292.318 1.095 30 40 CDEB CC(C)(C)NC(=O)NC(=O)COc1ccccc1C#N 3445161 CIIOWOKNHZQLQP-UHFFFAOYSA-N 275.308 1.561 30 40 CDEB Cc1cs/c(=N\S(=O)(=O)c2ccc(C#N)cc2)[nH]1 19517715 BVGSWQBXEDVVIR-UHFFFAOYSA-N 279.346 1.546 30 40 CDEB C=CCNC(=O)[C@H](CCSC)NC(=O)c1ccco1 6608976 NNODGVGRZGJWOL-JTQLQIEISA-N 282.365 1.433 30 40 CDEB C=CCn1cnnc1SCC(=O)NCC(F)(F)F 6850943 FUBLQFOMHDGYBP-UHFFFAOYSA-N 280.275 1.235 30 40 CDEB CC(C)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O 71041550 XUTVSQUPDYJBJG-CQSZACIVSA-N 257.337 1.657 30 40 CDEB C[C@@H](O)Cn1c(N)c(C#N)c2c(c1=S)CCCC2 9418810 IFUHIQOMLZVKKS-MRVPVSSYSA-N 263.366 1.931 30 40 CDEB N#C[C@@H]1COCCN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-] 96462554 ISSHKTVBWAWPCZ-SECBINFHSA-N 295.682 1.613 30 40 CDEB CCn1c(=C(C#N)C#N)s/c(=C\c2ccsc2)c1=O 96851442 LZMNXUVHSNQYEO-WZUFQYTHSA-N 287.369 1.018 30 40 CDEB CN(C(=O)c1ccncc1F)c1ncccc1C#N 97085622 YHYWLNSOXVPQMX-UHFFFAOYSA-N 256.240 1.764 30 40 CDEB COC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1 218397319 FGYVMJAPKNTLHT-AVGNSLFASA-N 283.324 1.492 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)C[C@@H](C)c1ccccc1OC 78411084 KRBRDHHQWUYVAG-PWSUYJOCSA-N 274.320 1.644 30 40 CDEB CC#CCNc1ccc(S(=O)(=O)CCO)cc1C 192487306 FJQWCXVZANGYHC-UHFFFAOYSA-N 267.350 1.196 30 40 CDEB CCOCCO[C@@H](C)C(=O)N[C@@H](C#N)CC(C)C 69485526 AYKPGCRWCDTROC-NWDGAFQWSA-N 256.346 1.482 30 40 CDEB Cc1c(CNCC2(O)CCCCC2)cc(C#N)n1C 102426198 GHNSDPDSJQNGFV-UHFFFAOYSA-N 261.369 1.990 30 40 CDEB C[n+]1cn(/N=C/c2ccc(Br)cc2)cn1 124285 LYGBEYCZMCKIGB-WUXMJOGZSA-N 266.122 1.352 30 40 CDEB CN(/C=N/C(=S)N1CCOCC1)c1ccccc1 16162974 PWMAEZXFLTZLEZ-SDNWHVSQSA-N 263.366 1.768 30 40 CDEB C=CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1cc[nH]c1 1565546638 BIOHBZHAFYCLGJ-RYUDHWBXSA-N 259.309 1.016 30 40 CDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccco1)[C@H]1C=C[C@@H]2C12CC2 4482385 GQFSYCSMKUJPSC-YYZQNZDYSA-N 282.299 1.811 30 40 CDEB N#Cc1ncn(CC(=O)c2cc3c(cc2F)NC(=O)CC3)n1 40543249 CRCVPDKRTKOIFG-UHFFFAOYSA-N 299.265 1.056 30 40 CDEB N#CCCN1CCC(C(=O)NCc2ccccc2)CC1 29188651 FSCLBHAMCKBQKA-UHFFFAOYSA-N 271.364 1.928 30 40 CDEB COC(=O)c1cccn2cc(CN(CC#N)C3CC3)nc12 69738244 HVYUQMANCUVEGO-UHFFFAOYSA-N 284.319 1.609 30 40 CDEB N#Cc1ccc(COC(=O)c2cnccn2)c(F)c1 32860234 HOIYZPDQAYOFBL-UHFFFAOYSA-N 257.224 1.844 30 40 CDEB N#C[C@@H]1C(=O)NC(=S)N[C@@H]1CCc1ccccc1 8381155 JCVSCRGGTXNZCZ-WDEREUQCSA-N 259.334 1.132 30 40 CDEB CCNC(=S)NNc1cc(C)c(C#N)c(Cl)n1 12412059 JADKFBZWAHYMMY-UHFFFAOYSA-N 269.761 1.726 30 40 CDEB CNC(=O)c1ccc(CN(C)c2ccc(C#N)cn2)cc1 54369025 UBLZNDSKMFEMBC-UHFFFAOYSA-N 280.331 1.949 30 40 CDEB CCn1c(=O)c(/C=N/c2nccnn2)c(O)c2ccccc21 100192884 WFLSSMLJIJSKLI-RQZCQDPDSA-N 295.302 1.663 30 40 CDEB C=C(C)CN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1=O 104380596 YJKOTPTWJBQOOB-GASCZTMLSA-N 284.359 1.680 30 40 CDEB N#CCN(Cn1ncc2cc([N+](=O)[O-])ccc21)C1CC1 57995750 UNNYRJNHJVJWJQ-UHFFFAOYSA-N 271.280 1.890 30 40 CDEB Cc1nnc(NC[C@@H](C)N2CCOCC2)c(C#N)c1C 44913920 OSGAEFSYBMIIIC-SNVBAGLBSA-N 275.356 1.098 30 40 CDEB C#CCNC(=O)CCCNC(=O)OCc1ccccc1 48384868 NVWLFALNXYRQIR-UHFFFAOYSA-N 274.320 1.442 30 40 CDEB C=CCNC(=O)CSc1nnnn1-c1ccccc1C 5016317 QVYZSEOVVKGBAN-UHFFFAOYSA-N 289.364 1.365 30 40 CDEB CCn1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)c(C)n1 17024536 GNEWMYWODRKGKQ-AWEZNQCLSA-N 298.350 1.825 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@H](C)C1 7016207 LGISCGUDVXTTMF-JSGCOSHPSA-N 251.374 1.773 30 40 CDEB CC(C)C[C@@H](NC(=O)c1cccc(C#N)c1)C(=O)O 19274594 KMPNVANUAXAWFH-GFCCVEGCSA-N 260.293 1.787 30 40 CDEB COC(=O)/C(=C/NCCc1c[nH]c2ccccc12)[N+](=O)[O-] 19592394 IBIQYSNEQDHAOQ-LCYFTJDESA-N 289.291 1.591 30 40 CDEB biogenic C[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1N1CCOCC1 76054553 QNVKEVNXDJRXJC-UONOGXRCSA-N 291.395 1.249 30 40 CDEB N#Cc1ccc(F)cc1Cn1cnc(C#N)c1C#N 97146285 SZXXANFXPAUOBA-UHFFFAOYSA-N 251.224 1.686 30 40 CDEB C=CCN1CC[C@]2(CN(Cc3nccs3)C[C@H]2C)C1=O 96201673 VLCGGEWWIQTREJ-IUODEOHRSA-N 291.420 2.000 30 40 CDEB C[C@@H]1CCCN(/C(N)=N/C[C@H]2CN3CCCC[C@@H]3CO2)C1 90064965 CTDSHXSVVDPQQG-KFWWJZLASA-N 294.443 1.286 30 40 CDEB CC(C)(C)OC(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1 43404475 GURJTENIGRHGLH-UHFFFAOYSA-N 275.308 1.540 30 40 CDEB in-vitro CO[C@@H]1C(=O)C(=O)CC[C@]2(CO2)[C@@](C)(O)[C@H]1CC=C(C)C 1772591237 NABYIJSMHAFYTF-DDWPSWQVSA-N 296.363 1.426 30 40 CDEB N#Cc1ncn(-c2ccnc(Cc3ccccc3)n2)n1 165182686 NRIBZLKTBBAPSY-UHFFFAOYSA-N 262.276 1.520 30 40 CDEB C=CCN[C@H](CC(=O)Nc1ccc(O)cc1C)C(=O)O 10186487 MOMBLSGDOPLAKV-GFCCVEGCSA-N 278.308 1.258 30 40 CDEB C#CCNC(=O)[C@H](C)Nc1ccc(OC)c(Cl)c1 20365774 UMJUHVYBPWZXQG-VIFPVBQESA-N 266.728 1.898 30 40 CDEB C/N=C1\S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1C 100622731 PEBUDWNQLWKGSG-ICFTUWFRSA-N 291.376 1.883 30 40 CDEB C=C(C)C(C)(C)n1[nH]c(=O)n(-c2ccccc2)c1=O 1719553 ZKLIVMVXJROSHY-UHFFFAOYSA-N 259.309 1.639 30 40 CDEB CC1=NNC(=O)[C@H]1[C@@H](c1cccs1)C(C#N)C#N 104815687 VXCYKCCMEOGCCC-GHMZBOCLSA-N 258.306 1.617 30 40 CDEB C#Cc1cccc(NC(=O)c2ccccc2-n2cnnn2)c1 25614190 XZOCDJCRWZTPRG-UHFFFAOYSA-N 289.298 1.896 30 40 CDEB N#Cc1nc(NC(=O)c2ccc3c(c2)OCO3)[nH]c1C#N 26273480 SLIJLCMYRBHEEN-UHFFFAOYSA-N 281.231 1.134 30 40 CDEB CC1(C)NC(=O)N(Cc2ccc(C#N)cc2F)C1=O 11290759 DAZOOJIJAINWFF-UHFFFAOYSA-N 261.256 1.528 30 40 CDEB Cn1c(SCC#N)nnc1[C@H]1COc2ccccc2O1 12773694 NJVXYNSPDCPFAP-LLVKDONJSA-N 288.332 1.943 30 40 CDEB N#Cc1cccc(OCC(=O)Nc2ccc(C(N)=O)cc2)c1 3408283 QVGWNYPTXWCXQT-UHFFFAOYSA-N 295.298 1.675 30 40 CDEB CCOCCCNS(=O)(=O)c1cccc(C#N)c1 7376480 AFTPNIXLUILWNM-UHFFFAOYSA-N 268.338 1.263 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)Cn1cc(Cl)cn1 96413699 RQNINLAEPHKFIH-LLVKDONJSA-N 254.721 1.591 30 40 CDEB Cc1ccc(OCC/N=C(/N)NCC(F)(F)F)cc1 72270949 DRGGSNQEQPQBIP-UHFFFAOYSA-N 275.274 1.840 30 40 CDEB Cc1ccn(CC(=O)N(C)CC(F)(F)F)c(=O)c1C#N 97114957 RBUZFLXDWPYBHK-UHFFFAOYSA-N 287.241 1.049 30 40 CDEB N#Cc1cccnc1N1CCO[C@H](c2nccs2)C1 97203815 DJEQXOMHCZCHIF-NSHDSACASA-N 272.333 1.988 30 40 CDEB Cc1cc(C)n(CCNC(=O)c2cccc(C#N)c2)n1 44158751 AFXSVIJVRCFFGB-UHFFFAOYSA-N 268.320 1.802 30 40 CDEB COc1ccc(/C=N/C2=NNC(=O)[C@H](C)S2)cc1 41104943 FQJGQMZYWRTHNE-MTDSNMTDSA-N 263.322 1.637 30 40 CDEB CCOc1ccc(-c2cc(C(=O)O)c(=O)n(CC#N)n2)cc1 225963020 HSZLBGIHWXGLHH-UHFFFAOYSA-N 299.286 1.531 30 40 CDEB COc1ccc(C#N)cc1Cn1nc(C)c(CCO)c1C 97375713 UCLZTOHANZRIGO-UHFFFAOYSA-N 285.347 1.963 30 40 CDEB O=C1N/C(=N/CCCO)S/C1=C\c1ccccc1 618254726 HKIZJUSBJHPZIZ-LUAWRHEFSA-N 262.334 1.629 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc[nH]n1 75123570 CSBQDJVMGNRKGW-UHFFFAOYSA-N 285.307 1.158 30 40 CDEB C=CCc1cc(C(=O)N2CCN(C=O)CC2)ccc1OC 14400911 SFUICRNEPNMLBI-UHFFFAOYSA-N 288.347 1.338 30 40 CDEB N#C[C@@H]1CCC[C@H](C#N)N1CN1[C@@H](C#N)CCC[C@@H]1C#N 19319276 LUUNTDPLVOCMFP-TUVASFSCSA-N 282.351 1.484 30 40 CDEB N#Cc1cccc(C(=O)N2CC[C@H](n3ccnn3)C2)c1 206923891 SVKNDWCZNIGBNL-ZDUSSCGKSA-N 267.292 1.237 30 40 CDEB Cc1[nH]nc(O)c1[C@H](c1ccncc1)C(C#N)C#N 48736 BBQWABYEYZJCQD-GFCCVEGCSA-N 253.265 1.614 30 40 CDEB COC(=O)CSc1ccc([N+](=O)[O-])c(C#N)c1 2543448 WJPWMSHFINQTAN-UHFFFAOYSA-N 252.251 1.732 30 40 CDEB CC(=O)C1=CC(C)(C)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N 102673721 QEVYITONZVDBGN-UKRRQHHQSA-N 282.303 1.851 30 40 CDEB C=CC[n+]1c(SCC(=O)O)n[nH]c1-c1ccccn1 8554888 QOYYFWNQWWPRSJ-UHFFFAOYSA-O 277.329 1.122 30 40 CDEB COC(=O)N1C=C[C@H]2C=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 100970589 DXXCIEQGXVRDTN-MNOVXSKESA-N 279.259 1.204 30 40 CDEB CC(C)(C)NC(=S)N/N=C\c1ccccc1O 56697172 OANVZAJLFWBRAE-JYRVWZFOSA-N 251.355 1.989 30 40 CDEB CC(C)C(=O)O/N=C1\CCS(=O)(=O)c2sccc21 1393111 YBQBVMPIIUKUME-FMIVXFBMSA-N 287.362 1.829 30 40 CDEB CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=N/O)C1=O 12657918 DSUNMPUXAFGTNW-PTNGSMBKSA-N 273.244 1.711 30 40 CDEB biogenic C=CCNC(=O)COC(=O)COc1ccc(C)c(C)c1 3319248 BFPUHJPISLIBJM-UHFFFAOYSA-N 277.320 1.528 30 40 CDEB CN(CCC#N)C(=O)CSc1nnc(NC2CC2)s1 8249384 DMBWALKTSUMJSI-UHFFFAOYSA-N 297.409 1.577 30 40 CDEB CSCC[C@@H]1NC(=O)N(Cc2ccc(C#N)cc2)C1=O 8981310 VKMSJTQDLPZSSV-LBPRGKRZSA-N 289.360 1.732 30 40 CDEB C#CCN1CCN(Cc2ccccc2[N+](=O)[O-])CC1 89945245 WYTNLCJVEWEWPF-UHFFFAOYSA-N 259.309 1.346 30 40 CDEB C[C@@H](O)CN1CCN(c2cccc(F)c2C#N)C[C@H]1C 71859489 XNXGJSRKJJBFSV-VXGBXAGGSA-N 277.343 1.589 30 40 CDEB N#CCCSc1nc2ccccc2c(=O)n1CCCO 23485844 USOVFFNIIMMXQL-UHFFFAOYSA-N 289.360 1.785 30 40 CDEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@@H](C)C#N 95439291 RJYVSKYDAOUUIU-QMMMGPOBSA-N 269.282 1.094 30 40 CDEB CC#CCN(CCOC)S(=O)(=O)c1ccc(C#N)cc1 95944288 BEEQUBAXVGPDTB-UHFFFAOYSA-N 292.360 1.219 30 40 CDEB COc1ccccc1S(=O)(=O)N[C@H](C#N)C(C)(C)C 75110394 RTOCOSCVKPHFRX-GFCCVEGCSA-N 282.365 1.912 30 40 CDEB C=C(Br)COC(=O)c1c[nH]c(C#N)c1 187648674 AJOLVCIDCFEKQH-UHFFFAOYSA-N 255.071 1.952 30 40 CDEB COCCn1c(C#N)cc(N)c1O[C@H](C)COC 225877799 RVBXOHNKUHRDDU-SECBINFHSA-N 253.302 1.002 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O 225658709 GDNJITHVQXPAJJ-JHJVBQTASA-N 297.763 1.949 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)C(=O)O 242687507 UKJIGIUCXNWESK-WZRBSPASSA-N 297.307 1.321 30 40 CDEB C=CCNc1nn(-c2cccc(OC)c2)nc1C#N 256046904 IUVSQASVZBJHLB-UHFFFAOYSA-N 255.281 1.745 30 40 CDEB C#CCn1cnc2c(cnn2-c2ccc(C)cc2C)c1=O 4479244 VLHFVZJMIKXVPF-UHFFFAOYSA-N 278.315 1.832 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)C1(F)CCC1)C2 1565550609 COBTZMMZSMUDPJ-UHFFFAOYSA-N 252.333 1.599 30 40 CDEB Cc1ccc(C#N)c(N2CC(c3nnc4ccccn34)C2)n1 2298212771 JLINRIXMCRZYRP-UHFFFAOYSA-N 290.330 1.908 30 40 CDEB CC(=O)ON1C(C)(C)Cc2noc(N)c2C1(C)C 98968 MCBBXGHWFRJHKJ-UHFFFAOYSA-N 253.302 1.607 30 40 CDEB CC(C)C(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1 24115641 ZZDRFYFVWHMOLI-UHFFFAOYSA-N 289.354 1.998 30 40 CDEB Oc1nnc(N/N=C/c2ccccc2OC(F)F)c(O)n1 13638029 XMIVORAIJIEECY-LHHJGKSTSA-N 297.221 1.330 30 40 CDEB COCCN(CCC#N)S(=O)(=O)c1ccc(F)cc1 65626672 ARPVPQKCIYJROI-UHFFFAOYSA-N 286.328 1.376 30 40 CDEB N#Cc1cccnc1N1CCN(c2ncccc2C#N)CC1 14787335 JDPJKIQGGOFUGK-UHFFFAOYSA-N 290.330 1.547 30 40 CDEB C=CCn1c(C)nnc1S[C@H](C)C(=O)NC(=O)NCC 6879600 GYTOQNDUZJYNLL-MRVPVSSYSA-N 297.384 1.099 30 40 CDEB CCOc1ccc(C(=O)CCC(=O)NCC#N)cc1 69462089 IOVOTEOFMFSSRW-UHFFFAOYSA-N 260.293 1.688 30 40 CDEB C[C@@H](O)CN1CCC(CN(C)c2ncccc2C#N)CC1 69658789 VAARMIIIOQBBPA-CYBMUJFWSA-N 288.395 1.482 30 40 CDEB C/N=C(/NCCCCCC(=O)OC)N1C[C@H](C)O[C@@H](C)C1 75583152 RVMYCCUMAKGXPY-STQMWFEESA-N 299.415 1.404 30 40 CDEB Cc1c(C(=O)NCC#N)cc(Br)cc1[N+](=O)[O-] 97161857 YNQNXASWAAHQFJ-UHFFFAOYSA-N 298.096 1.919 30 40 CDEB C=CCN/C(=N/CC)NCc1cccc(N(C)C)c1 95350557 NQPLPWWXQYOIOP-UHFFFAOYSA-N 260.385 1.994 30 40 CDEB CC[C@H](C#N)S(=O)(=O)N1CCN(CC)c2ccccc21 95439687 MTDZIGLXYUDPKM-GFCCVEGCSA-N 293.392 1.965 30 40 CDEB CCc1ccc(S(=O)(=O)/N=C2/C[C@@H](C)ON2)s1 95996976 BLYIUMHGUVDLCF-SSDOTTSWSA-N 274.367 1.711 30 40 CDEB CCOC(=O)c1cc(-c2cccs2)nn(CC#N)c1=O 225964155 FIGRIKJCMKUDOG-UHFFFAOYSA-N 289.316 1.672 30 40 CDEB C[C@H]1O[C@@]1(Cn1ccnn1)c1cccc(F)c1F 40448219 SBGUZOASGUQVIW-PRHODGIISA-N 251.236 1.871 30 40 CDEB CC/N=C(/NCC)NCCc1ccc2c(c1)OCO2 195529753 MMINOQCCBKYRHA-UHFFFAOYSA-N 263.341 1.533 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1ccccn1 96082995 OQRWPDYFWLMLMK-UONOGXRCSA-N 257.337 1.443 30 40 CDEB Cn1c(Sc2nccnc2C#N)nnc1C1CCC1 96500788 FDRPUCOSPSFAJH-UHFFFAOYSA-N 272.337 1.895 30 40 CDEB C#Cc1cccc(NC(=O)CN(C)C(=O)c2cnn(C)c2)c1 95954023 HGFYSCHMQFBQBF-UHFFFAOYSA-N 296.330 1.112 30 40 CDEB N#Cc1nc(NC(=O)[C@H]2Cc3ccccc3O2)[nH]c1C#N 72304051 XXXMYDYZYNVMPC-GFCCVEGCSA-N 279.259 1.095 30 40 CDEB CC1(C)OB(c2cc(O)cc([N+](=O)[O-])c2)OC1(C)C 201054478 GPJJLGWCLPZLJE-UHFFFAOYSA-N 265.074 1.600 30 40 CDEB in-vitro N#Cc1c(O)c(Br)cc([N+](=O)[O-])c1O 159405 QGLCVSPQBPILTH-UHFFFAOYSA-N 259.015 1.640 30 40 CDEB CC1(c2ccccc2Cl)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 17197404 OKPLPGSFIVHOTL-XFLKPENQSA-N 287.706 1.534 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1N=C1CCCCC1 17322323 JCNDJRBSMNGKTD-USZNOCQGSA-N 260.293 1.245 30 40 CDEB N#Cc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1 4264406 LLQFWOWJMZYZMH-UHFFFAOYSA-N 298.258 1.539 30 40 CDEB CCOc1ccc(C(=O)/C=C(\O)C(=O)OC)cc1[N+](=O)[O-] 100010672 MUVUPWGXVBQRQD-XFFZJAGNSA-N 295.247 1.791 30 40 CDEB Nc1cc(N)nc(S[C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)n1 100928117 ZLASKWGKWNXUTG-DKGUMFBFSA-N 265.342 1.362 30 40 CDEB N#Cc1cccc(C(=O)NC[C@H]2CN3CCC[C@H]3CO2)c1 106166553 OLFOHOQAMVDQIC-GJZGRUSLSA-N 285.347 1.151 30 40 CDEB O=C(ON1C(=O)CCC1=O)c1ccc2ncccc2c1 100362809 ZKDWFZXTRVTFRR-UHFFFAOYSA-N 270.244 1.456 30 40 CDEB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)O[C@H](C)C#N)C2=O 25083363 LWOVBJVYSXCRGW-NXEZZACHSA-N 286.287 1.435 30 40 CDEB COC(=O)[C@H]1C[C@H](N(C)Cc2ccc(C#N)cc2)[C@H](O)C1 110653720 XORZERFBBBOXQA-SOUVJXGZSA-N 288.347 1.303 30 40 CDEB N#Cc1c(CN2CCOCC2)c(C=O)n2ccccc12 48229476 KCMWPWLRGJNRRP-UHFFFAOYSA-N 269.304 1.456 30 40 CDEB CN1CCN(NC2=CC(=O)C[C@@H](c3ccccc3)C2)CC1 4551581 UKECOJASDLXZDU-HNNXBMFYSA-N 285.391 1.769 30 40 CDEB C#CCCOC(=O)C[C@H](C)NC(=O)C1CCCC1 66231410 APRFRUOWRDLBNS-NSHDSACASA-N 251.326 1.638 30 40 CDEB N#Cc1cccc(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c1 16379202 HFGAYLJKUYWVCL-INIZCTEOSA-N 299.374 1.381 30 40 CDEB C#C[C@@H](C)OC(=O)C1CCN(C(=O)C(C)C)CC1 96442431 YHBFFVVFICSXMD-LLVKDONJSA-N 251.326 1.446 30 40 CDEB C#CCNC(=O)N(Cc1ccc(O)cc1)CC1CC1 71913590 YCOBDDLDJZRJNK-UHFFFAOYSA-N 258.321 1.947 30 40 CDEB C=CCCS(=O)(=O)NCc1ccc(N)cc1Cl 97147753 KODSTYRRVZEJJN-UHFFFAOYSA-N 274.773 1.918 30 40 CDEB C[C@@H](Sc1ncn[nH]1)C(=O)NC1(C#N)CCCCC1 7603714 SBNVPFKSCZLKCW-SECBINFHSA-N 279.369 1.628 30 40 CDEB C=CCNC(=S)Nc1cnc(Br)cn1 223919546 NQFMLEUMDBOJDO-UHFFFAOYSA-N 273.159 1.712 30 40 CDEB C=CCC[C@@H](O)CN1CCC(C(=O)NC(C)C)CC1 96473587 HEAWVIHAVOIAAY-CQSZACIVSA-N 268.401 1.550 30 40 CDEB CCn1c(C)cc(/C(O)=N/C[C@@H](C)S(N)(=O)=O)c1C 330600120 UVAYHWMCDBBBSD-SECBINFHSA-N 287.385 1.106 30 40 CDEB C=C(C)CN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2C1=O 96500112 YJKOTPTWJBQOOB-HUUCEWRRSA-N 284.359 1.680 30 40 CDEB Cc1ccccc1C(=O)Cn1nc(C)c(C)c(C#N)c1=O 48373875 FENDFJDHMMYDAO-UHFFFAOYSA-N 281.315 1.923 30 40 CDEB CC[C@@H]1CN(C[C@H](C#N)CCC#N)CCN1CCOC 69739786 HCMUQDMWJPVEJS-LSDHHAIUSA-N 278.400 1.473 30 40 CDEB CCCN1N(C)[C@@]2(C=CC=CC2=O)[C@@]12C1=CC(=O)[C@H]2C=C1 1570001123 CIYFHILPSZBBDC-XYPHTWIQSA-N 282.343 1.427 30 40 CDEB C#CCn1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O 4341847 HPHYTORBLIUBPA-UHFFFAOYSA-N 279.303 1.227 30 40 CDEB CC(=O)C1=C(C)NC(=O)[C@@H](C#N)[C@H]1c1cccc([N+](=O)[O-])c1 100699501 VCNQQNJFPTUNOB-GXTWGEPZSA-N 299.286 1.811 30 40 CDEB Cc1ccc(S(=O)(=O)NC(=O)ON2CCCCC2)cc1 1573830 AQIADKCYMFHJQB-UHFFFAOYSA-N 298.364 1.811 30 40 CDEB C=CCCC1(CCC(C)C)C(=O)NC(=O)NC1=O 1710404 MSBSQMGWGIDLET-UHFFFAOYSA-N 252.314 1.741 30 40 CDEB CCCCN/C(N)=C(\C(=O)OCC)C(=O)c1ccccc1 101628237 PKNFEYOJGFSPSF-SQFISAMPSA-N 290.363 1.992 30 40 CDEB CC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccc([N+](=O)[O-])o1 6050391 HOUKLRJPIQDXIJ-NSHDSACASA-N 295.320 1.912 30 40 CDEB N#C[C@H](C(=O)NC1CC1)C(=O)c1ccn(-c2ccccc2)n1 102389314 GANZOUBOUCYFDN-ZDUSSCGKSA-N 294.314 1.473 30 40 CDEB C[C@H]1CC[C@H]2O[C@@]23C(=O)O[C@H]2OC(C)(C)[C@@H]([C@@H]2O)[C@]13C 104026035 QPQGOWTWUOUOST-KENBRFQQSA-N 282.336 1.229 30 40 CDEB N#CC1(NC(=O)CN2CCC(O)CC2)CCCCCC1 48252721 STRUFXVAIRFTRD-UHFFFAOYSA-N 279.384 1.176 30 40 CDEB C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(C#N)cc1 3423490 PFLGZHKCRHIMLL-JTQLQIEISA-N 283.287 1.908 30 40 CDEB Cc1nc2cc(F)cc(/C(O)=N/S(C)(=O)=O)c2nc1C 48487515 KGGRKQDXZZSHLL-UHFFFAOYSA-N 297.311 1.650 30 40 CDEB COc1c(/C=N/NC(N)=S)c(C)nn1-c1ccccc1 8829959 QJUFAXHRSNZJBS-OVCLIPMQSA-N 289.364 1.356 30 40 CDEB Cc1nn(CCOc2ccc(F)cc2)c(=O)c(C#N)c1C 7442252 FWTAJSSMCCJIDE-UHFFFAOYSA-N 287.294 1.950 30 40 CDEB 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1.482 30 40 CDEB C#Cc1cccc(NC(=O)NCCn2ccnc2)c1 43985541 ZVQMXGVKKLWMQZ-UHFFFAOYSA-N 254.293 1.686 30 40 CDEB C=CCc1cc(/C=C2/N=C(S)NC2=O)cc(OC)c1O 360910 SMXOWEBIHZGJJH-UXBLZVDNSA-N 290.344 1.886 30 40 CDEB COc1cc(C(=O)/C(C)=N/O)cc(OC)c1OC 17430585 GDDFFGKJUWENRF-NTUHNPAUSA-N 253.254 1.745 30 40 CDEB C[C@@H]1O[C@H](C)[C@@H](O)C2=C1C(=O)c1ccccc1C2=O 5664631 HKZOWIWONQIFID-HHURGBBESA-N 258.273 1.530 30 40 CDEB O=C1OCCN1/N=C/C=C/c1ccc([N+](=O)[O-])o1 1684392 VVCKHODQOZBLBQ-UAIOPKHMSA-N 251.198 1.639 30 40 CDEB N#Cc1ccc(CN2C(=O)NC3(CCCC3)C2=O)cc1 4548174 QDQHPABYFVTTFV-UHFFFAOYSA-N 269.304 1.923 30 40 CDEB CC(=O)C1=C(C)NC(=O)[C@H](C#N)[C@@H]1c1cccc([N+](=O)[O-])c1 185513 VCNQQNJFPTUNOB-OCCSQVGLSA-N 299.286 1.811 30 40 CDEB C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O 3159387 ZPIAJABLAZAXBG-REOHCLBHSA-N 285.115 1.409 30 40 CDEB N#Cc1ccccc1CN1CCC(CC(N)=O)CC1 48024864 WVNMYLKAILJGCY-UHFFFAOYSA-N 257.337 1.646 30 40 CDEB CCNC(=O)NC(=O)[C@@H](C)N(C)Cc1cccc(C#N)c1 26325008 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1.794 30 40 CDEB COC(=O)[C@H](c1cccc(C#N)c1)N(C)Cc1ncnn1C 83216707 AOHPCUMESMNYTN-AWEZNQCLSA-N 299.334 1.033 30 40 CDEB CC[C@H](/C(=N/O)c1cccc(N)c1)S(C)(=O)=O 96524566 XLUICEMFVRSSIG-IMTQZCPYSA-N 256.327 1.270 30 40 CDEB Cc1nc(C#N)c(C#N)n1Cc1ccc(CO)cc1 97104466 UTAPUSJSVLDPJB-UHFFFAOYSA-N 252.277 1.475 30 40 CDEB N#Cc1cn(C[C@@H]2CCCO2)cc(Br)c1=O 96510540 ZGAXXQKZWDACJX-VIFPVBQESA-N 283.125 1.661 30 40 CDEB CCOC(=O)C(=NNc1ccccc1C)C(=O)OCC 96332042 BYVZJSJGAMJAKA-UHFFFAOYSA-N 278.308 1.889 30 40 CDEB CN(C[C@H]1CCCN1c1cccnn1)c1ncccc1C#N 69874365 PXULKMLROPFJMQ-CQSZACIVSA-N 294.362 1.848 30 40 CDEB CC(C)(C#N)CCCN[C@@H]1CCCC[C@@H]1C(N)=O 97103561 CRQPRFFRBMVBGN-NWDGAFQWSA-N 251.374 1.950 30 40 CDEB COc1ccc(/C=N/NC(=S)NC(C)C)cc1 3308094 UMLHSLTTWJLQGV-MDWZMJQESA-N 251.355 1.902 30 40 CDEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1C[C@@H](C)O[C@H](C)C1 19846745 OOZZZEMBFUTHGX-UPJWGTAASA-N 287.363 1.994 30 40 CDEB C[C@@H](NC(=O)c1ccc(C#N)cc1)c1cnn(C)c1 27919000 UTMZQKBKHWDPJJ-SNVBAGLBSA-N 254.293 1.783 30 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C=C(C)CN(C)Cc1noc(CCCC(=O)OC)n1 95994270 LVKRTRKDKSOLCZ-UHFFFAOYSA-N 267.329 1.573 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(C#N)C#N 218356167 OSFJCHDPAGYDAK-VXGBXAGGSA-N 278.308 1.760 30 40 CDEB N#Cc1cccc(C(=O)N2CCC(n3nccn3)CC2)c1 238812999 ATNIVDOCAQNRHR-UHFFFAOYSA-N 281.319 1.627 30 40 CDEB C[C@@H](C(=O)NCc1cccc(C#N)c1)n1cncn1 44909373 LQSWIZHZLPAINP-JTQLQIEISA-N 255.281 1.027 30 40 CDEB CCOC(=O)C(=C(N)N)c1c(C#N)cnc2ccc(C)cc12 224840891 SLFQQJKXHLYTCI-UHFFFAOYSA-N 296.330 1.564 30 40 CDEB C=CCN1CCO[C@@H]2CN(Cc3ccccn3)CC[C@@H]2C1 96249627 SKHXVTZQUKBSAD-NVXWUHKLSA-N 287.407 1.790 30 40 CDEB CCn1c(C)cc(/C(O)=N/C[C@H](C)S(N)(=O)=O)c1C 330600121 UVAYHWMCDBBBSD-VIFPVBQESA-N 287.385 1.106 30 40 CDEB CCOCCN1CCN(c2cc(C#N)ccn2)C[C@@H]1CC 283852692 UGKLAXJUHMZEFI-HNNXBMFYSA-N 288.395 1.890 30 40 CDEB COc1ccc(-n2cnn(CCC#N)c2=S)cn1 69670407 MFCFJYJXVGKVKP-UHFFFAOYSA-N 261.310 1.721 30 40 CDEB N#Cc1cccc(NC(=O)CCN2C(=O)CCC2=O)c1 12766404 YKXYGDZODZFDDO-UHFFFAOYSA-N 271.276 1.036 30 40 CDEB Cc1nc(CN2CCC[C@@H](N(C)[C@H](C)CC#N)C2)no1 106907371 YWZPRCLYQCRAFK-DGCLKSJQSA-N 277.372 1.576 30 40 CDEB C#C[C@]1(C)CN1n1c(CC)nc2ccccc2c1=O 5341823 NINJQPFPVCIHOW-LDCVWXEPSA-N 253.305 1.302 30 40 CDEB Oc1ccc(O)c(/C=N\N=C/c2cc(O)ccc2O)c1 17139644 KBYIKRLTZPHCFU-DUGOVBPYSA-N 272.260 1.962 30 40 CDEB C=C1CCC(NS(=O)(=O)c2cn(CC)c(C)n2)CC1 618257222 SBHVRYJORXDMOZ-UHFFFAOYSA-N 283.397 1.989 30 40 CDEB COc1cccc(OC)c1C(=O)N(CC#N)CC#N 29308 QZYTYPLQQFXQTN-UHFFFAOYSA-N 259.265 1.193 30 40 CDEB CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 534374 NLWWZHSYYDXTJL-UHFFFAOYSA-N 258.281 1.558 30 40 CDEB O=S(=O)(O)C1=C/C(=N\Cl)C=C/C1=N/Cl 104224405 INQDWUKHDGDYES-AVWDGMTFSA-N 255.082 1.518 30 40 CDEB C/N=C(\NC)NCc1cccc(OCCOC)c1 58326842 ZZUFPGPVMPUENQ-UHFFFAOYSA-N 251.330 1.007 30 40 CDEB CCOCCC/C(O)=N/S(=O)(=O)N1CCCCC1 48869655 WHIPWWFBGPGEPT-UHFFFAOYSA-N 278.374 1.490 30 40 CDEB N#CC(C#N)=NNc1ccc(C(=O)O)cc1[N+](=O)[O-] 4158490 ITAGTHBSRGMVSQ-UHFFFAOYSA-N 259.181 1.108 30 40 CDEB COc1ccc(/C(C)=N/Nc2nccc(=O)[nH]2)cc1OC 4728833 ULXJHIHSMBBILU-RQZCQDPDSA-N 288.307 1.623 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1NCC1(O)CCOCC1 69980508 XOJPXOPTKLOUKB-UHFFFAOYSA-N 277.280 1.420 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc(N(C)C)cc2)C1=O 409138176 ZGMGGYQJTKPINZ-JLHYYAGUSA-N 271.320 1.831 30 40 CDEB CCc1ccsc1CN/C(=N/C)NCc1ncnn1C 97021826 QWXNFLVKIOBUEV-UHFFFAOYSA-N 292.412 1.304 30 40 CDEB COCCCN/C(=N/Cc1ccccc1)NCCOC 75583062 IEMHNKHBRNLSTR-UHFFFAOYSA-N 279.384 1.405 30 40 CDEB Cn1cc(N2CCC[C@@H](Nc3ccc(C#N)cn3)C2)cn1 98013789 CLHMNMOSGFVVII-CYBMUJFWSA-N 282.351 1.768 30 40 CDEB O=[N+]([O-])c1ccc2nc(N=C3NCCN3)sc2c1 24718131 SGUPRFODCTWAPI-UHFFFAOYSA-N 263.282 1.385 30 40 CDEB C=CCNC1=C(NC(C)=O)C(=O)c2ccccc2C1=O 31648411 PNGZAXIAGZXAOI-UHFFFAOYSA-N 270.288 1.189 30 40 CDEB N#Cc1c(OC(F)(F)F)cccc1S(N)(=O)=O 514281577 IIDGCSMNNJOIFW-UHFFFAOYSA-N 266.200 1.104 30 40 CDEB CC/N=C(/NCC)NCCc1ncc(CC)s1 195530954 KQZLIBSVOQIUGK-UHFFFAOYSA-N 254.403 1.823 30 40 CDEB C/N=C(/NCc1ccccc1N(C)CCOC)N(C)C 96462601 IWPDVLSVTZMHEX-UHFFFAOYSA-N 278.400 1.406 30 40 CDEB O=S(=O)(Cc1ccon1)/N=C(\O)[C@@H]1CC1(Cl)Cl 96446459 KYRVEGSTEPLEIF-LURJTMIESA-N 299.135 1.655 30 40 CDEB C=C1C[C@@H](C(=O)OCC)C[C@]1(C#N)S(=O)(=O)CC 96532236 NFFSSZHPXNAZAE-ZYHUDNBSSA-N 271.338 1.213 30 40 CDEB CCO/C=N/n1c(CC)nnc(C(C)(C)C)c1=O 255189279 OVUQKQYYUSGHIE-MDWZMJQESA-N 252.318 1.326 30 40 CDEB N#Cc1cccc(NC(=O)N[C@H]2CCCC[C@@H]2O)c1 52003226 ZCJLDWSXRXOGCQ-STQMWFEESA-N 259.309 1.983 30 40 CDEB CC(C)(C#N)CCCN[C@H]1CCCC[C@@H]1C(N)=O 97103562 CRQPRFFRBMVBGN-RYUDHWBXSA-N 251.374 1.950 30 40 CDEB CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@@H](C(C)(C)O)C[C@@]1(O)CC2=O 1772591298 RTGJYHFDHAMDSE-HDNYOTOHSA-N 296.363 1.113 30 40 CDEB COc1cnc(O[C@H]2CCN(c3ccc(C#N)nc3)C2)nc1 2086968252 HKTCUDVXRGZDNO-ZDUSSCGKSA-N 297.318 1.410 30 40 CDEB C=CCNC(=O)CSc1nc(C)cc(C)c1C#N 2731393 QQJHQONQIZZHKF-UHFFFAOYSA-N 261.350 1.964 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1cc(C)n(-c2ccc(C)cc2)n1 101989293 JBRZHKUSGRNMGN-ZDUSSCGKSA-N 296.330 1.558 30 40 CDEB COc1ccc(/C(C)=N\Nc2nnn[nH]2)cc1OC 4737819 YZHVKSRBJXUFNV-GHXNOFRVSA-N 262.273 1.053 30 40 CDEB CC(=O)C1=C(C)NC(=O)[C@H](C#N)[C@H]1c1ccncc1 481749 MVEUQDYVUCWGCC-DGCLKSJQSA-N 255.277 1.298 30 40 CDEB OCC#CCSc1nnc(-c2cccc(F)c2)o1 9614816 ZHTBSKHHCDSPFI-UHFFFAOYSA-N 264.281 1.964 30 40 CDEB N#Cc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1 3224241 YICCNWREJKXIPL-UHFFFAOYSA-N 285.328 1.922 30 40 CDEB O=C1[C@H]2CC/C(=N/O)C[C@H]2C(=O)N1C1CCCCC1 106894697 BCRFUBDKKLLIST-WVJJYJRESA-N 264.325 1.934 30 40 CDEB N#Cc1ccnc(N2CCN(CCc3ccccn3)CC2)c1 25940656 TVAGZDBYVCTPHJ-UHFFFAOYSA-N 293.374 1.713 30 40 CDEB C#Cc1cccc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)c1 48326479 LDMOICCYPRAXMO-GFCCVEGCSA-N 292.360 1.224 30 40 CDEB N#Cc1ccccc1CN1CCC[C@@H]1Cn1cncn1 69596155 BFDANBSOOMTSPG-OAHLLOKOSA-N 267.336 1.814 30 40 CDEB COC(=O)NCCCC(=O)N(C)Cc1cccc(C#N)c1 69659528 YJIJBGKGMSDDNK-UHFFFAOYSA-N 289.335 1.653 30 40 CDEB CCC(CC)NC(=O)CO/N=C(\N)c1ccc(C)cc1 39992619 VQGCKKPUQUEZNH-UHFFFAOYSA-N 277.368 1.937 30 40 CDEB CCNS(=O)(=O)[C@@H]1CCN(c2ccc(F)cc2C#N)C1 92700937 YENVTZFIAPTVSA-GFCCVEGCSA-N 297.355 1.215 30 40 CDEB N#Cc1c(NC(=O)CN2CCOCC2)sc2c1CCC2 19296530 ULZNJQZATVASHY-UHFFFAOYSA-N 291.376 1.379 30 40 CDEB N#CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1 19367221 QFWXOFYPAIDYKQ-UHFFFAOYSA-N 273.336 1.447 30 40 CDEB C[C@@H](C/N=C(\N)N1CCC[C@@H](C)C1)CN1CCCC1=O 72272533 VPIVGPKMSFCTMH-OLZOCXBDSA-N 280.416 1.292 30 40 CDEB N#Cc1cc(N[C@H]2CCC[C@H](C(N)=O)C2)ccc1[N+](=O)[O-] 97144904 SAXIKHMPGZSJSZ-ONGXEEELSA-N 288.307 1.922 30 40 CDEB CNC(=S)N/N=C\c1ccc(N(C)CCC#N)cc1 33381409 YLEBEIPGSXWOJL-YBEGLDIGSA-N 275.381 1.464 30 40 CDEB CN1C(=O)CS[C@H]1c1cn(Cc2cccc(C#N)c2)nn1 216752076 FZBSINYLIJCPRX-AWEZNQCLSA-N 299.359 1.402 30 40 CDEB CCc1c(N)cc(C#N)n1CC(=O)N1CCC(C)CC1 225858188 RKRRWPUKNOEBMM-UHFFFAOYSA-N 274.368 1.763 30 40 CDEB C=CCN1C(=O)CO[C@@H]2CN(Cc3ccc(CC)o3)C[C@H]21 96246303 IJOWKYQJUIWCPO-HUUCEWRRSA-N 290.363 1.440 30 40 CDEB CN/C(N)=N/CCc1ccc(F)c(Br)c1 95958198 GDCHJEDTHXDHMG-UHFFFAOYSA-N 274.137 1.665 30 40 CDEB N#Cc1nc(N)n(Cc2nc3ccccc3s2)c1C#N 95349524 RXDRZIKYKYDNLI-UHFFFAOYSA-N 280.316 1.867 30 40 CDEB CCOC(=O)c1cc(C#N)c(=O)n2c1NC1(CCCC1)N2 5461393 FTMODVFCOUQAOX-UHFFFAOYSA-N 288.307 1.136 30 40 CDEB C[C@H]1CN([C@@H](C)C(=O)Nc2cccc(C#N)c2)C[C@@H](C)O1 12595484 ACTAZYQDBWVAMB-XQQFMLRXSA-N 287.363 1.994 30 40 CDEB CC(C)O[B-](OC(C)C)(OC(C)C)c1cn(C)cn1 169747522 APBAYKJRFIRXFV-UHFFFAOYSA-N 269.174 1.841 30 40 CDEB COC[C@]1(CNc2cccc(F)c2C#N)CCCN1 261586033 IQWIXOVDEZYVRB-CQSZACIVSA-N 263.316 1.878 30 40 CDEB N#CC(C#N)C(C#N)(C#N)CC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2 100092489 RJDFKPNYGPPVGO-WZRBSPASSA-N 264.288 1.855 30 40 CDEB Cc1cc(N2CCN(c3cc(C#N)ccn3)CC2)ncn1 609495728 ZTEDFEMZVODRMZ-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(O)cc2)C(=O)N1C 101127036 OCUPHUNNIVLKGV-DZOVYVGFSA-N 293.348 1.280 30 40 CDEB CCN1CCN(c2cc(C#N)cc([N+](=O)[O-])c2C)CC1 42109329 VCPKLZIVHAYYHL-UHFFFAOYSA-N 274.324 1.917 30 40 CDEB CC(C)Cn1nnnc1Sc1ccc(C#N)cn1 12645666 QAYNZKIPMLUBCF-UHFFFAOYSA-N 260.326 1.747 30 40 CDEB C=CCNC(=O)CSc1nnnn1-c1ccccc1 3575605 WKSRAAPOPUYXBT-UHFFFAOYSA-N 275.337 1.057 30 40 CDEB Cc1nc(C)c(CCC(=O)Nc2cccc(C#N)c2)c(=O)[nH]1 12917748 LEHKSBSMJIJVPN-UHFFFAOYSA-N 296.330 1.830 30 40 CDEB C#Cc1cccc(NC(=O)c2cccnc2-n2cncn2)c1 39551990 BCOSZBBYRUMIDC-UHFFFAOYSA-N 289.298 1.896 30 40 CDEB CCN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 5163356 RVKXRBUZTBVMFY-UHFFFAOYSA-N 272.308 1.948 30 40 CDEB COCCS(=O)(=O)N[C@H](C)c1ccc(C#N)cc1 72230521 PXUWNCCUCPFTIC-SNVBAGLBSA-N 268.338 1.185 30 40 CDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1ccc(=O)n(C)c1 95429442 VCRIHMWXDPKYHK-CYBMUJFWSA-N 290.363 1.276 30 40 CDEB O=[N+]([O-])c1cc([N+](=O)[O-])c(/C=N/O)c([N+](=O)[O-])c1 59059119 IWRHPFDMGCQEEB-FPYGCLRLSA-N 256.130 1.219 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O 218467003 GDNJITHVQXPAJJ-XQQFMLRXSA-N 297.763 1.949 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C#N)COC 225633091 MIIJULDGEAZMMF-MELADBBJSA-N 279.361 1.743 30 40 CDEB COC(=O)/C(C#N)=N/C=C(/c1ccccc1)N(C)C 239562609 FTDDRRYLGPYUQG-UHFFFAOYSA-N 257.293 1.684 30 40 CDEB COc1cc(C=Nn2cnnc2)cc([N+](=O)[O-])c1OC 16195310 SRHMQPYOGXGFEX-UHFFFAOYSA-N 277.240 1.086 30 40 CDEB N#CCCNC(=O)CN1CCC[C@@H](C(F)(F)F)C1 40473426 GZRYTRUHFHCVKN-SECBINFHSA-N 263.263 1.291 30 40 CDEB C/C(=N\Nc1nc(=O)c(C)n[nH]1)c1ccc([N+](=O)[O-])cc1 9236742 DYTIRTBTNWQEPY-VGOFMYFVSA-N 288.267 1.218 30 40 CDEB N#CCNC(=O)CSc1cccc2cccnc12 3178191 SJPDQJPGVGHMSN-UHFFFAOYSA-N 257.318 1.967 30 40 CDEB N#CCCNC(=O)CN1CCCc2cc(F)cc(F)c21 37176518 QPLDHMRNYSOGNQ-UHFFFAOYSA-N 279.290 1.747 30 40 CDEB C=CCN(C(=O)Cc1nn(C)c(=O)c2ccccc12)C(C)C 32809929 QMUKAAHTXZTJHE-UHFFFAOYSA-N 299.374 1.899 30 40 CDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1ccccc1 102718110 YTPPPWLXKWFREY-XSNHNAGMSA-N 275.304 1.617 30 40 CDEB N#Cc1ccc(OCC(=O)Nc2ccncc2)cc1 12488286 CNJFQMQCYYDFBW-UHFFFAOYSA-N 253.261 1.971 30 40 CDEB Cc1n[nH]c(=O)nc1N/N=C/C=C/c1ccccc1 1747596 FZXNPVSZHIXMRU-KBEUXKDCSA-N 255.281 1.584 30 40 CDEB COc1ccc(/C=N/N2CCN(C)CC2)c(OC)c1OC 3262117 YICSBXPWZLGAIM-LFIBNONCSA-N 293.367 1.294 30 40 CDEB COC(=O)c1ccc(/C=N/Nc2ocnc2C#N)cc1 26533135 RWHNLIBSCIRSDJ-FRKPEAEDSA-N 270.248 1.779 30 40 CDEB CC[C@](C)(NCc1nnc(-c2ccc(C#N)cc2)o1)C(N)=O 89941970 ZODOTITWLWEMDD-HNNXBMFYSA-N 299.334 1.352 30 40 CDEB N#Cc1ccc(NCCC(=O)NCc2ccccn2)nc1 96011447 NOKGZLGKKQLKHF-UHFFFAOYSA-N 281.319 1.467 30 40 CDEB CN(C[C@H](C#N)CCC#N)C[C@H]1CCCN1c1cccnn1 71876893 UUJZQEKVODXYSN-LSDHHAIUSA-N 298.394 1.821 30 40 CDEB C/N=C(/NC)N1CC[C@@H](N(C)C(=O)OC(C)(C)C)C1 97021540 PORYAYJHRWKLDS-SNVBAGLBSA-N 270.377 1.133 30 40 CDEB Cn1cc([C@]2(C)CN(c3ncccc3C#N)CCO2)cn1 84673627 RPKVLJDNUXENRX-HNNXBMFYSA-N 283.335 1.439 30 40 CDEB N#Cc1cccc(NC(=O)N2CC(=O)N[C@H]3CCCC[C@H]32)c1 79104069 SLBRPLKFYKXZNC-UONOGXRCSA-N 298.346 1.833 30 40 CDEB C#CCN1CCC[C@H]1COC(=O)c1cccc(C#N)c1 95440714 IPXBYVBSIQRBFF-HNNXBMFYSA-N 268.316 1.813 30 40 CDEB CNC(=NC[C@@H](c1ccc(OC)cc1)N(C)C)NC 75126456 ZLCLISCMOBNRFZ-ZDUSSCGKSA-N 264.373 1.093 30 40 CDEB N#Cc1cccnc1N[C@H](C(N)=O)c1ccccc1 42848432 CUHZCXWANBBEBK-LBPRGKRZSA-N 252.277 1.592 30 40 CDEB C=CCNC(=O)N[C@H]1CCCC[C@@H]1N1C(=O)CSC1=O 38680164 KWWQJTRCVCYJNG-UWVGGRQHSA-N 297.380 1.478 30 40 CDEB NC(=S)N/N=C\c1cccn1-c1ccc([N+](=O)[O-])cc1 31841295 DNYINNZZEWSKFE-ZSOIEALJSA-N 289.320 1.553 30 40 CDEB C#CCOc1cc(C)nc2cc(C3CCOCC3)nn12 72398329 QWSHPKWOMILTNU-UHFFFAOYSA-N 271.320 1.944 30 40 CDEB CCCC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 70462082 FOOWPSAOLRVBOS-UHFFFAOYSA-N 272.352 1.589 30 40 CDEB C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1ccncc1 96060509 HFRLJSLSFHNNAR-OAHLLOKOSA-N 299.378 1.512 30 40 CDEB C=CC[C@H](CC)NC(=O)NCC1(N2CCOCC2)CC1 252498849 RNMDAMKIIGXAAT-ZDUSSCGKSA-N 281.400 1.505 30 40 CDEB N#Cc1ccc(C(=O)NCC(=O)Nc2cccnc2)cc1 58364713 ZLZCIHTZSZOGFA-UHFFFAOYSA-N 280.287 1.322 30 40 CDEB Cc1ccc(CN2CCC3(CC2)CC(=O)N(C)O3)cc1C#N 1549161990 LYBUWVWNHGBSDR-UHFFFAOYSA-N 299.374 1.995 30 40 CDEB Cc1nc(C#N)c(C#N)n1Cc1nc(-c2ccco2)no1 155229280 XCXLGGLTTMEXEI-UHFFFAOYSA-N 280.247 1.626 30 40 CDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)c1ccccc1F)C2 225680700 HWWOIKFHFCDFIC-UHFFFAOYSA-N 297.289 1.584 30 40 CDEB C[C@H](NC(=O)c1ccc(C#N)cc1)c1cnn(C)c1 27919006 UTMZQKBKHWDPJJ-JTQLQIEISA-N 254.293 1.783 30 40 CDEB N=C(N)N/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 30753592 COPIAPZSWRZRQE-SXGWCWSVSA-N 290.327 1.402 30 40 CDEB CC(C)NC(=O)[C@@H](C#N)C(=O)c1ccc(Br)o1 100871163 KYQPGASZPADMIP-ZETCQYMHSA-N 299.124 1.889 30 40 CDEB CO[C@H]1CC[C@H](COS(=O)(=O)c2ccc(C)cc2)O1 1852097 XJDHJEIADRDAQF-DGCLKSJQSA-N 286.349 1.852 30 40 CDEB N#CC(C#N)C(C#N)(C#N)CC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 102993242 RJDFKPNYGPPVGO-GMXVVIOVSA-N 264.288 1.855 30 40 CDEB C#CCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1 46432568 VQJVCMNRMUZROF-VIFPVBQESA-N 278.258 1.067 30 40 CDEB N#Cc1ccc(S(N)(=O)=O)cc1C(F)(F)F 9596214 NDNVZATXCGMNHR-UHFFFAOYSA-N 250.201 1.224 30 40 CDEB CC(C)NNC(=S)N/N=C\c1ccccc1O 56686509 YSLPBGUXJPRORH-GHXNOFRVSA-N 252.343 1.103 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(Br)c1 102700091 KCWMFYKTUULXHW-VIFPVBQESA-N 295.136 1.826 30 40 CDEB CNC(=O)C1(NC(=O)c2ccc(C#N)cc2)CCCC1 58306816 XAQJMXSGVAZTOP-UHFFFAOYSA-N 271.320 1.347 30 40 CDEB O=C1N[C@@H]2CCCC[C@@H]2N/C1=C\C(=O)c1cccs1 22115293 WVBJXHAAPPRMLS-FVMLCQCVSA-N 276.361 1.845 30 40 CDEB Cn1ncc(C#N)c1NC(=O)/C=C/c1ccccc1 12850667 CRKKXWMDBQZFJZ-BQYQJAHWSA-N 252.277 1.944 30 40 CDEB Cc1cnn(C2CN(c3nnc(C)c(C)c3C#N)C2)c1 69534889 VKDQOLALTVRDSD-UHFFFAOYSA-N 268.324 1.531 30 40 CDEB C[C@](C#N)(NC(=O)CN1CCc2ccccc21)C1CC1 6982730 ZJAFBAARJJDSRT-MRXNPFEDSA-N 269.348 1.858 30 40 CDEB C#CCNC(=O)c1cccc(I)c1 18891249 QRTBJKCHYZCYRT-UHFFFAOYSA-N 285.084 1.654 30 40 CDEB Cc1nn(CC(=O)N[C@@](C)(C#N)C(C)C)c(C)c1[N+](=O)[O-] 9885508 QUGYLMPUVBWQGL-ZDUSSCGKSA-N 293.327 1.463 30 40 CDEB C=CCN(CC(=O)O)C(=O)Cc1ccc(F)cc1F 95066350 NPNMCEJVKDRRPE-UHFFFAOYSA-N 269.247 1.607 30 40 CDEB CC(C)=NN(C)C1=NS(=O)(=O)c2ccccc21 95481828 XOXXHUMSMRFPJJ-UHFFFAOYSA-N 251.311 1.463 30 40 CDEB C=CCN(CCS(=O)(=O)c1ccc(C#N)cc1)C1CC1 95459170 KCCAXHMMURKVGI-UHFFFAOYSA-N 290.388 1.982 30 40 CDEB C[C@H](CNc1nccc(C#N)c1[N+](=O)[O-])[S@@](C)=O 95973788 MKBYFCTVUWRJJB-MDTSDYNXSA-N 268.298 1.040 30 40 CDEB CCN(CC)C(=O)CCC1CCN(CC#N)CC1 182556064 OEJKXBJYJAXREU-UHFFFAOYSA-N 251.374 1.871 30 40 CDEB Cc1cccc(NC(=O)NCC#CCN2CCOCC2)c1 75164898 NCSZAALPOFSQCA-UHFFFAOYSA-N 287.363 1.452 30 40 CDEB N#C[C@H](NCC1(O)CCCCC1)[C@H](O)c1ccccc1 31760395 HQIWYIIVNUKTEZ-LSDHHAIUSA-N 274.364 1.897 30 40 CDEB C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)/C=C(/C)CC[C@@H]1O 49538596 KNEQPJSDSYNUHP-LGTHEFECSA-N 264.321 1.492 30 40 CDEB in-vitro C=C(C)CN(C)S(=O)(=O)c1ccc(C(=O)N(C)C)cc1 195447079 MONKVKADUREAJT-UHFFFAOYSA-N 296.392 1.585 30 40 CDEB CC(C)Cn1ncnc1COC(=O)c1c[nH]c(C#N)c1 97374984 AOUKBDGEOYINMQ-UHFFFAOYSA-N 273.296 1.491 30 40 CDEB C=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1ccccc1 96184347 SULYIUDSSVQUMO-LSDHHAIUSA-N 292.404 1.710 30 40 CDEB C[C@H]1CN(C(=O)CN(CCC#N)C2CC2)C[C@@H](C)O1 96443282 GROHTPZDIHEMIX-TXEJJXNPSA-N 265.357 1.000 30 40 CDEB COC[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O 242473354 FGYVMJAPKNTLHT-YNEHKIRRSA-N 283.324 1.492 30 40 CDEB C[C@@H](C#N)N1CCN(C(=O)OCc2ccccc2)CC1 182226559 XPOXAPYWYNKKEO-ZDUSSCGKSA-N 273.336 1.853 30 40 CDEB CNC(=NCCc1cnn(-c2ccccc2)c1)NC 252496935 PVMDCVGVJXDRHT-UHFFFAOYSA-N 257.341 1.210 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C2\CCCC(=O)C2)cc1 100180825 FOFFPBHVRLMVHB-SDNWHVSQSA-N 280.349 1.772 30 40 CDEB C=CCc1cc(/C=N/n2cnnc2)cc(OC)c1O 8109029 IAIFCVJWNMCWKS-FRKPEAEDSA-N 258.281 1.603 30 40 CDEB C=CCCC(=O)N1CCC[C@@H](Oc2ccncn2)C1 575607322 ZRJLJSUQDCZYLE-GFCCVEGCSA-N 261.325 1.813 30 40 CDEB C=CCNC(=O)N1CCN(c2ccccc2OC)CC1 9379121 PKXIYPUCJATJLI-UHFFFAOYSA-N 275.352 1.713 30 40 CDEB N#CCC[C@@H](C#N)CN1CCC(NC(=O)C2CC2)CC1 30538789 ONQKQPSQYOJMJT-LBPRGKRZSA-N 274.368 1.421 30 40 CDEB N/C(=C\C(=O)c1c(O)c(F)c(F)c(F)c1F)C(=O)O 100072496 GBRNPLYJAUYZNC-UPHRSURJSA-N 279.145 1.059 30 40 CDEB C#CCNC(=O)c1cnc(OC2CCOCC2)c(Cl)c1 253472103 JBFUYMRDZPESRQ-UHFFFAOYSA-N 294.738 1.656 30 40 CDEB CC(C)N1CCO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21 1565547752 RVJUDWHFPLDCLU-ZIAGYGMSSA-N 291.395 1.390 30 40 CDEB COc1ccc(/C(C)=N\Nc2nccc(=O)[nH]2)cc1OC 33770951 ULXJHIHSMBBILU-MFOYZWKCSA-N 288.307 1.623 30 40 CDEB CO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)c1cccc(C#N)c1 247962273 RACRZMPXPNAFON-BFHYXJOUSA-N 256.305 1.808 30 40 CDEB Cc1cccn2c(=O)c3cc(C#N)c(=N)n(C(C)C)c3nc12 100630583 WRXKURZMCRTEQR-UHFFFAOYSA-N 293.330 1.890 30 40 CDEB C#CCOC(=O)[C@@H]1OC(=O)[C@@H](CCCCC)[C@@H]1C 4023057 XEZYHXQIKRHOBL-SDDRHHMPSA-N 252.310 1.921 30 40 CDEB biogenic Cc1cc(C)cc(C(=O)NCC(=O)O[C@H](C)C#N)c1 2642771 HKWFFLHVWVZMTP-LLVKDONJSA-N 260.293 1.489 30 40 CDEB C#CCNC(=O)CN(C)CCCOc1ccccc1 29853671 ATLUAVKFJSDZOF-UHFFFAOYSA-N 260.337 1.137 30 40 CDEB N#Cc1ccc(Cn2nnn(-c3ccccc3)c2=O)c(F)c1 29897033 OTRKULHKZLIKJF-UHFFFAOYSA-N 295.277 1.488 30 40 CDEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](O)C1 35205590 JTQCGSOVZDSFLP-YPMHNXCESA-N 274.320 1.309 30 40 CDEB Cc1sc(NC(=O)[C@@H]2C[C@H]2C(=O)O)c(C#N)c1C 37518177 LLORUXCNAPVWTE-HTQZYQBOSA-N 264.306 1.896 30 40 CDEB C[C@@]1(/N=C/c2ccccc2O)CCS(=O)(=O)C1 5677625 ULVCCXPLEAHNPV-FMNNIJNLSA-N 253.323 1.388 30 40 CDEB CN(C)S(=O)(=O)c1cccc(/N=C2\NCCS2)c1 6910949 YZOHVRPDMWQBHV-UHFFFAOYSA-N 285.394 1.261 30 40 CDEB COCCN/C(=N\C1CC1)NCc1ccc2c(c1)OCO2 75583059 VSNLOQSNIWQLBR-UHFFFAOYSA-N 291.351 1.259 30 40 CDEB N#CC1(NC(=O)CNCCn2cccn2)CCCCCC1 72267827 FHGGRGIWWDNZND-UHFFFAOYSA-N 289.383 1.205 30 40 CDEB C[C@@H](Cn1cncn1)Nc1ccc([N+](=O)[O-])c(C#N)c1 97104582 ODTCRJXYFUKTHP-VIFPVBQESA-N 272.268 1.559 30 40 CDEB C#CCOc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1OC 409190918 BKJUILJPMCCKOI-DHZHZOJOSA-N 286.287 1.230 30 40 CDEB N#Cc1cc(Br)cn1CCCC(=O)O 78405584 CZWUIVQOOSBHLU-UHFFFAOYSA-N 257.087 1.987 30 40 CDEB N#Cc1cc2c(=O)n(-c3ccccn3)ccc2nc1O 33763974 LWYBTBKHRQIKRM-UHFFFAOYSA-N 264.244 1.358 30 40 CDEB COc1ccc([C@@H]2[C@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218069690 PZQIJACFBFWKMR-TUAOUCFPSA-N 251.307 1.345 30 40 CDEB C/N=C(\NCCn1cccc1)NCc1ccnc(OC)c1 195546162 BDMUSONYWDVTRG-UHFFFAOYSA-N 287.367 1.257 30 40 CDEB N#Cc1ccccc1NC(=O)c1ccc(-n2ccnc2)nn1 75163800 BOZDJHBTODXMIC-UHFFFAOYSA-N 290.286 1.786 30 40 CDEB CN(C)C[C@@H](NC(=O)CC#N)c1ccc(Cl)cc1 252485035 GMUHHWVQUVUPHD-GFCCVEGCSA-N 265.744 1.973 30 40 CDEB CC[C@H](C#N)NS(=O)(=O)c1ccc(Cl)cc1 40363459 TZEWIISAKOXUDT-SECBINFHSA-N 258.730 1.920 30 40 CDEB N#CCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O 7987243 NUMYEJKCZXZPGY-SNVBAGLBSA-N 266.684 1.827 30 40 CDEB CCO[C@@H]1CC[C@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N 5640473 UFCOYCYLNQWKCJ-VXGBXAGGSA-N 270.292 1.458 30 40 CDEB COC(=O)C[C@H]1C=CC[C@@H]2C(=O)C=C(OC)C(=O)[C@]12C 5495790 KSDNMMMSCKSKBX-IQMDTDKHSA-N 278.304 1.430 30 40 CDEB CCOC(=O)/C(=N\NC(=N)N)c1c(C)[nH]c2ccccc12 17327657 QUIHLXUZDLNVSV-PDGQHHTCSA-N 287.323 1.227 30 40 CDEB CC(C)(C)NC(=O)[C@@H]1CCN(c2cc(C#N)ccn2)C1 1889070258 KFEUYNNJBCVNAI-GFCCVEGCSA-N 272.352 1.694 30 40 CDEB COCCN1CCN(CCOc2cccc(C#N)c2)CC1 51624969 ZNOUIFASRYNPTL-UHFFFAOYSA-N 289.379 1.201 30 40 CDEB COC(=O)[C@H](C)OS(=O)(=O)c1ccc(C)cc1 2557979 ATFXADBXZLGFJY-VIFPVBQESA-N 258.295 1.262 30 40 CDEB N#Cc1ccsc1NC(=O)COC(=O)[C@H]1CCCO1 7033857 NEIHKWRMMROEHR-SECBINFHSA-N 280.305 1.280 30 40 CDEB C[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 101357013 NPSXBASVMDRWRN-OQMKEHIESA-N 280.283 1.391 30 40 CDEB Cc1nc(C#N)c(N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)o1 102742783 NVXAICLSQVLSNV-VXGBXAGGSA-N 296.330 1.640 30 40 CDEB N#Cc1c(F)cccc1NCCNC(=O)Cn1cccn1 48290714 GAZQMBKVGUIUNO-UHFFFAOYSA-N 287.298 1.122 30 40 CDEB Cc1cc(NC(=O)COc2ccc(C#N)cc2)no1 3587621 RJUQZQMYRRZRMR-UHFFFAOYSA-N 257.249 1.872 30 40 CDEB N#C[C@H](c1ccc(Br)cc1)N1CCNCC1 19276060 XVWJNCXBTLEMBD-GFCCVEGCSA-N 280.169 1.919 30 40 CDEB in-vitro C#CCN1CCC(C(=O)N2CCOC[C@@H]2CC(C)C)CC1 71045164 UFOZFRNHCVPMHZ-INIZCTEOSA-N 292.423 1.605 30 40 CDEB N#Cc1ccc(NCc2cccc(S(N)(=O)=O)c2)cn1 91429764 MQCRIENSCYPERO-UHFFFAOYSA-N 288.332 1.213 30 40 CDEB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)/N=C1\NCCS1 69482871 LLSBUABBNCNQHQ-VIFPVBQESA-N 299.396 1.605 30 40 CDEB C/N=C(\NC)NCc1ccc(N2CCCCCC2)nc1 69418676 MWUZMILDQNRHCL-UHFFFAOYSA-N 275.400 1.757 30 40 CDEB C#Cc1cccc(NC(=O)c2cnc3ccccn3c2=O)c1 83812760 FPHIEOMNVCCXLJ-UHFFFAOYSA-N 289.294 1.928 30 40 CDEB C=C(C)CN[C@@H](CS(C)(=O)=O)c1ccccc1 97033670 IYFHXEXMOMZDQB-ZDUSSCGKSA-N 253.367 1.938 30 40 CDEB C=C(C)COCCNC(=O)N1CCC[C@H]2CN(C)CC[C@H]21 97049530 XZGQORJHCCFCKB-LSDHHAIUSA-N 295.427 1.705 30 40 CDEB CS(=O)(=O)CC1(CNCc2cccc(C#N)c2)CC1 89484215 SMRKGKJPTOLLNT-UHFFFAOYSA-N 278.377 1.473 30 40 CDEB C#CCOC(=O)CN1CCCc2sccc2C1=O 75134383 UVCNDABFBJBNQC-UHFFFAOYSA-N 263.318 1.313 30 40 CDEB C#CCOC(=O)c1cc(Br)c2n[nH]nc2c1 73633968 LGOFDMFERASJLY-UHFFFAOYSA-N 280.081 1.510 30 40 CDEB N#Cc1nccnc1N[C@H]1CCN(C2CCOCC2)C1 1889064699 LZYNLPKRMQVGEP-NSHDSACASA-N 273.340 1.013 30 40 CDEB CC1(C)OB([C@@H]2CCCN(S(C)(=O)=O)C2)OC1(C)C 1083802492 ZUDQYMRWOHMYFA-SNVBAGLBSA-N 289.206 1.504 30 40 CDEB CN(CCC#N)S(=O)(=O)NCc1cccc(Cl)c1 5719610 YUJXPPXMAQBXBY-UHFFFAOYSA-N 287.772 1.520 30 40 CDEB N#Cc1cc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)ccn1 1889061767 DEUGBLPGCQFQCE-STQMWFEESA-N 268.364 1.874 30 40 CDEB C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)CN(C)C(C)C 1565551066 JBZIEDVJDHXKAI-MJBXVCDLSA-N 266.385 1.519 30 40 CDEB Cc1cc(=O)n2c(c1C#N)S[C@H]1CCCC[C@]12O 3215187 JGPJNPWONMQLKK-GWCFXTLKSA-N 262.334 1.722 30 40 CDEB NC(=S)N/N=C(/CC(=O)C(F)(F)F)C(F)(F)F 4092852 DDCRDTTVMHRJFL-VVHNFQOZSA-N 281.181 1.259 30 40 CDEB CCOC(=O)NC(=O)/C(C#N)=N/Nc1ccc(F)cc1 3105075 JIIDPSPQDAXAGC-LICLKQGHSA-N 278.243 1.390 30 40 CDEB C/N=C1\S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1C 100622728 PEBUDWNQLWKGSG-PHIZWAGYSA-N 291.376 1.883 30 40 CDEB CCCCn1nnnc1CN(C)c1cccc(C#N)c1 49070383 IFHOFJVVYSSLRE-UHFFFAOYSA-N 270.340 1.981 30 40 CDEB CCC[C@@H](NC(N)=O)C(=O)NCc1ccc(C#N)cc1 49114000 BAUQULYXNFXGED-GFCCVEGCSA-N 274.324 1.011 30 40 CDEB C[C@](C#N)(NC(=O)CSc1ncccn1)C1CC1 6650752 FXBVAJJYAUVPDM-GFCCVEGCSA-N 262.338 1.377 30 40 CDEB C=CCNc1nnc(S[C@H]2CCOC2=O)s1 5785004 ASEGJTOWBPZVQZ-LURJTMIESA-N 257.340 1.544 30 40 CDEB C[C@@H]1OC2=C(CCCC2)C(C#N)(C#N)[C@@]1(C#N)C(N)=O 96336644 SOJOPRGAHUGHLQ-LKFCYVNXSA-N 270.292 1.262 30 40 CDEB N#C[C@@H]1COCCN1C(=O)c1ccc2cc[nH]c2c1 96449691 FACUMMLCYOWBBS-GFCCVEGCSA-N 255.277 1.532 30 40 CDEB C=C(C)CN1CCC(NC(=O)NCC[C@H]2CCCO2)CC1 71879724 XUBIFNBVMSIUGB-OAHLLOKOSA-N 295.427 1.895 30 40 CDEB C[C@H](C(=O)N1CCOC[C@H]1C#N)c1cccs1 98016466 MDHVCAQNLWTWAY-VHSXEESVSA-N 250.323 1.603 30 40 CDEB C#CCCN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1 89261571 FPZOTJYZVGNYGH-UHFFFAOYSA-N 296.374 1.273 30 40 CDEB C=CCNC(=O)N[C@H](C[S@](C)=O)c1ccccc1 75104826 OEIYTQOGMLQHQU-KZULUSFZSA-N 266.366 1.591 30 40 CDEB CN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2C#N)nn1 216751915 HFYBZIQASGBHKM-CQSZACIVSA-N 299.359 1.402 30 40 CDEB Cn1nc(C2CC2)c(I)c1C#N 72339273 UHBZHYJFZOFBFY-UHFFFAOYSA-N 273.077 1.774 30 40 CDEB Oc1nncc(N/N=C\c2ccncc2)c1Br 31833898 KLUBVMOXLZNOCW-ACAGNQJTSA-N 294.112 1.786 30 40 CDEB CC(C)COc1ccc(S(N)(=O)=O)cc1C#N 218291569 UHNSLHXZUQQVQK-UHFFFAOYSA-N 254.311 1.240 30 40 CDEB N#Cc1ccccc1-c1nn2c(C#N)nnc2s1 41126831 KKNUKKABSGFNFR-UHFFFAOYSA-N 252.262 1.596 30 40 CDEB N#CC1(C(=O)N2CCC[C@H](C(N)=O)C2)CCCCC1 44426523 RRVQMWVXWVYCQR-NSHDSACASA-N 263.341 1.184 30 40 CDEB O=[N+]([O-])/C(c1cc([N+](=O)[O-])ccc1Cl)=[N+](/[O-])O 97965991 QFBYQQPNTZIACZ-UHFFFAOYSA-N 261.577 1.171 30 40 CDEB N#Cc1cn(CCCN2CCc3ccccc32)c(=O)nc1O 48325423 JLZYYJIICITBEE-UHFFFAOYSA-N 296.330 1.273 30 40 CDEB N#Cc1ccccc1Cn1cc([N+](=O)[O-])ccc1=O 16280537 PMKMCUYDZZEKSG-UHFFFAOYSA-N 255.233 1.676 30 40 CDEB CC1(C)C[C@@H]1C(=O)NS(=O)(=O)c1cccc(F)c1C#N 159942566 BTFVDPGALVJQED-SECBINFHSA-N 296.323 1.548 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cnn(C)c1 40512525 IKTSNTJHMOVNDZ-SNVBAGLBSA-N 270.292 1.698 30 40 CDEB N#CCOc1ccccc1[C@@H]1N[C@@H](C(=O)O)CS1 2584208 ZALCOFDLEUBSTK-MWLCHTKSSA-N 264.306 1.377 30 40 CDEB Cc1cnn(CCNc2nnc(C)c(C)c2C#N)c1 70006515 FRCLTEICXRXYJH-UHFFFAOYSA-N 256.313 1.582 30 40 CDEB C[C@H](C#N)Sc1nnnn1Cc1cccs1 29744268 QZHOXRLFLXIWGH-SSDOTTSWSA-N 251.340 1.787 30 40 CDEB CC#C[C@](O)(C(=O)OC1CCN(C)CC1)[C@@H](C)CC 1664558 RCNMKPMLOOLTGJ-SWLSCSKDSA-N 267.369 1.424 30 40 CDEB C[C@](O)(C#C[C@@](C)(O)c1cccnc1)c1cccnc1 12364786 QQQJHIAUCGTUQU-IYBDPMFKSA-N 268.316 1.595 30 40 CDEB Cn1ncc(C#N)c1NCc1n[nH]c(=O)c2ccccc12 1391007 BWSZIUBPAOWHSD-UHFFFAOYSA-N 280.291 1.140 30 40 CDEB C#CC[C@H](C)OC(=O)[C@H]1[C@@H]2C[C@@](C)(C[C@H]1C)OC2=O 100744222 OBVSWDKFQWVQOD-DXHVMGJMSA-N 264.321 1.919 30 40 CDEB O=C(O)C1=C/C(=N/Nc2ccc([N+](=O)[O-])cc2)C=CC1=O 100175689 RTQYUQUDISIJCV-OQLLNIDSSA-N 287.231 1.513 30 40 CDEB O=C(Nc1cccnc1)/C(=N\O)C(=O)c1ccccc1 3317431 YGTFPZMWQMOGLG-ATVHPVEESA-N 269.260 1.733 30 40 CDEB COCCn1cc(NC(=O)NCC#Cc2ccccc2)cn1 45430668 NFXBDHGTJHKRCO-UHFFFAOYSA-N 298.346 1.703 30 40 CDEB N#Cc1nc(NC(=O)c2ccnc(Cl)c2)[nH]c1C#N 45579463 ARGSKNHQDVJIQA-UHFFFAOYSA-N 272.655 1.454 30 40 CDEB CCOc1ccc2c(c1)C=C(/C(O)=N/S(C)(=O)=O)CO2 48487328 DAEZJZWQGCWPES-UHFFFAOYSA-N 297.332 1.777 30 40 CDEB N#Cc1ccc(CN2Cc3ccccc3C[C@H]2C(N)=O)cc1 14140182 JCDLLWKHZWTWPT-KRWDZBQOSA-N 291.354 1.970 30 40 CDEB CC1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 7376310 LGWBRONTYSDWLM-UHFFFAOYSA-N 264.350 1.979 30 40 CDEB C#CCOc1ccc(NC(=O)N[C@@H](C)Cn2cncn2)cc1 72281315 DSNNHUZZIDSNHO-LBPRGKRZSA-N 299.334 1.500 30 40 CDEB CC#CCn1nc(C)c(S(=O)(=O)N(CC)C2CC2)c1C 97144540 CBCQRVRPGXADBM-UHFFFAOYSA-N 295.408 1.696 30 40 CDEB CC/N=C(/NCCc1ccn(C(C)C)n1)N[C@H]1C[C@H]1C 95405830 IWYNHOSUYXUPEF-OCCSQVGLSA-N 277.416 1.970 30 40 CDEB C=C(C)CNC(=S)N1CCC2(CC1)OCCO2 95949823 MTKCGONSBOEARO-UHFFFAOYSA-N 256.371 1.276 30 40 CDEB COC1CCN(CC/N=C(\N)N2CCC[C@@H](C)C2)CC1 79918431 IRRBRVLADNIJNC-CYBMUJFWSA-N 282.432 1.144 30 40 CDEB C=CCNC(=O)Cn1cc(COc2cccc(F)c2)nn1 227169878 KXORJTHRCDDRFC-UHFFFAOYSA-N 290.298 1.298 30 40 CDEB CCOCCn1c(C#N)cc(N)c1OCCOC 225876238 FLOMEPNEEXWPSS-UHFFFAOYSA-N 253.302 1.004 30 40 CDEB O=[n+]1c2c(n(O)c3c1/C(=N/O)CCC3)CCCC2 585162709 ZRZZVCSSSNPHRG-MDWZMJQESA-O 250.278 1.033 30 40 CDEB C#CCOc1ccc(CCNC(=O)NC2CC2)cc1 58005818 YRYFYZYIHFIUBJ-UHFFFAOYSA-N 258.321 1.703 30 40 CDEB C#CCOc1ccc(NC(=O)NC[C@@H]2CCC[C@@H]2O)cc1 96434754 ITIAVGKKCXBGJH-WFASDCNBSA-N 288.347 1.981 30 40 CDEB Ic1ccc(/C=N/n2cnnc2)o1 3140984 JVWUCJOFFKBLSX-QDEBKDIKSA-N 288.048 1.358 30 40 CDEB NC(=S)N/N=C\CC(O)(C(F)(F)F)C(F)(F)F 5854343 VIQYDOCFAGVYKQ-VVHNFQOZSA-N 283.197 1.051 30 40 CDEB C=CCNC(=S)N1CCCN(C(=S)NCC=C)CC1 5494996 MOSUXBMJSINKDK-UHFFFAOYSA-N 298.481 1.115 30 40 CDEB C[C@H]1C=CN(N(C)C)C2=C1C(=O)c1cnccc1C2=O 5823108 PCSMOWAHBVADCZ-VIFPVBQESA-N 269.304 1.657 30 40 CDEB CC1=NNC(=O)/C1=N\OC(=O)Nc1cccc(Cl)c1 16161074 KOHMWJUURDIAJU-UHFFFAOYSA-N 280.671 1.750 30 40 CDEB N#CCc1ccc(/N=N/c2c(N)nc(N)nc2N)cc1 18067863 RGMXQHQDSZBUSK-FMQUCBEESA-N 268.284 1.705 30 40 CDEB C=CC/N=C(\O)NC(=O)CN(C)Cc1cccc(C#N)c1 26324638 HPVOKNOBZFTYDE-UHFFFAOYSA-N 286.335 1.206 30 40 CDEB N#Cc1ccnc(N2CC[C@@H](c3ccccn3)C2)n1 2298031333 ANTKEJAOXIJBPY-LLVKDONJSA-N 251.293 1.737 30 40 CDEB COc1ccc(/N=C2\S[C@H](C(=O)O)CC(=O)N2C)cc1 12417080 SHHMYICJNAACAQ-DZOVYVGFSA-N 294.332 1.731 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1cc(OC)ccc1OC 100022120 PEMJOUYKANEMAK-XFFZJAGNSA-N 266.249 1.501 30 40 CDEB CC1=NNC(=O)[C@H]1[C@@H](c1ccc(O)cc1)C(C#N)C#N 100706352 SCUKMMPTWNKQEF-OLZOCXBDSA-N 268.276 1.261 30 40 CDEB Cc1[nH]nc(O)c1[C@@H](c1ccncc1)C(C#N)C#N 48735 BBQWABYEYZJCQD-LBPRGKRZSA-N 253.265 1.614 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)[C@H](C)c1cccc(Cl)c1 101372550 HUGNKZNNCKUNHT-LDYMZIIASA-N 264.712 1.898 30 40 CDEB C=CCOC(=O)[C@H](C)OC(=O)O[C@@H](C)C(=O)OCC=C 1698706 VFQMNLRSSLAMTM-UWVGGRQHSA-N 286.280 1.375 30 40 CDEB C=CCOc1ccc(CNC[C@@H](C)O)cc1OC 6587268 DTXGHMSJOVGTLQ-LLVKDONJSA-N 251.326 1.730 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C1CCC1 22110930 KTGZTHUBIKTXTI-IINYFYTJSA-N 266.341 1.773 30 40 CDEB CCOc1ccc(S(=O)(=O)N=C2C=CC(=O)C=C2)cc1 3283025 YQJSAIJUENBQLR-UHFFFAOYSA-N 291.328 1.910 30 40 CDEB N#Cc1cn(-c2cccc(Cn3cccn3)c2)c(=O)nc1O 48325389 RMZSIGIGOQAWLZ-UHFFFAOYSA-N 293.286 1.055 30 40 CDEB Cn1nnnc1SCCOc1ccc(C#N)cc1 3417495 QCQOJQSRVJBGPA-UHFFFAOYSA-N 261.310 1.253 30 40 CDEB Cc1ccc(/C=c2\sc(=C(C#N)C#N)n(C)c2=O)c(C)c1 9479562 QMMMQHHDAKIHMQ-AUWJEWJLSA-N 295.367 1.090 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)CO 218338411 UJLSAFIAEVIAHP-UTUOFQBUSA-N 285.752 1.353 30 40 CDEB CCOC(=O)c1cccc(-n2ncc(C#N)c2N)c1 149774807 VRLQUDPLJWDZPE-UHFFFAOYSA-N 256.265 1.503 30 40 CDEB CCOc1cc(OCC)cc(/C(O)=N/c2nnnn2C)c1 514927 JAIKDSAFQMGPTC-UHFFFAOYSA-N 291.311 1.644 30 40 CDEB C=CCN[C@H](CC(=O)Nc1cc(Cl)ccc1O)C(=O)O 10186461 CVAJECKMWRJSTK-SNVBAGLBSA-N 298.726 1.603 30 40 CDEB CC(C)(C)c1ccc2oc(=O)n(C/C(N)=N/O)c2c1 32917139 JZJJENFKKJOVOL-UHFFFAOYSA-N 263.297 1.638 30 40 CDEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C1(C#N)C#N 1643353 CZWGRXDLUZLXSX-WFASDCNBSA-N 265.272 1.890 30 40 CDEB C=C[C@@H](OP(=O)(OC)OC)[C@@](C)(O)C(C)=O 1674611 RTLSPMUUWMJQRT-BDAKNGLRSA-N 252.203 1.299 30 40 CDEB CCCC/N=C1/S[C@H](CC(N)=O)C(=O)N1CCCC 102963820 BRASGUKKVKTIDC-NIZNLAEJSA-N 285.413 1.762 30 40 CDEB COc1ccc(N/N=C2/C(=O)ON=C2C)c([N+](=O)[O-])c1 102033985 GJHIOMCYIMMFPZ-JLHYYAGUSA-N 278.224 1.304 30 40 CDEB CN(C)c1ccc(CN/C(N)=N/C2CC2)cc1F 58329424 WWIVYXWGZXJVOX-UHFFFAOYSA-N 250.321 1.458 30 40 CDEB N#C[C@@H](OC(=O)c1cccc2cn[nH]c12)[C@H]1CCOC1 96013307 WKIOHDDIQMTXQI-CMPLNLGQSA-N 271.276 1.648 30 40 CDEB C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C[C@@H](C)O 71864223 UIYLBTCHMYMQQN-UONOGXRCSA-N 273.380 1.445 30 40 CDEB CCOCCCN/C(=N\C1CC1)NCC[C@@H]1CCCO1 71804105 NEZVGBQTQUHASR-AWEZNQCLSA-N 283.416 1.680 30 40 CDEB C=CCn1c(=O)oc(=O)c2cnc(-c3ccccc3)nc21 66323282 GGKUZJDSFNXJIF-UHFFFAOYSA-N 281.271 1.598 30 40 CDEB N#Cc1ccc(N(CCC(N)=O)Cc2ccccc2)nc1 95428514 HZPHYHPTCQXCDN-UHFFFAOYSA-N 280.331 1.835 30 40 CDEB C[C@@H]1C[C@@H](OC(=O)CNc2ccc(C#N)cc2)C(=O)O1 95954582 VMAADFYZMHSDRB-BXKDBHETSA-N 274.276 1.217 30 40 CDEB N#CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O 95975670 WOCAYEBDRPKXSB-UHFFFAOYSA-N 290.278 1.715 30 40 CDEB CC(=O)[C@H](CC(=O)O)C1=C(O)CC(C)(C)CC1=O 129275 JSHYQFFZRQCDTK-QMMMGPOBSA-N 254.282 1.868 30 40 CDEB biogenic CSc1nc(=O)n(CC(C)C)c(=O)n1N=C(C)C 136829752 RITGKOLSPOYSAU-UHFFFAOYSA-N 270.358 1.027 30 40 CDEB CC[C@@H](OC1CCCC1)C(=O)/N=C1/NCCS1 78674695 DMTNXDCMTJXPTB-SNVBAGLBSA-N 256.371 1.943 30 40 CDEB N#C[C@@H]1COCCN1C(=O)C[C@H]1OCCc2ccccc21 96449678 HKGKQXMOMTVXKH-UKRRQHHQSA-N 286.331 1.441 30 40 CDEB Cc1ccc(CN2CC3(CC(=O)N(C)O3)C2)cc1C#N 1549161972 LVHTWFOSXMKXSC-UHFFFAOYSA-N 271.320 1.215 30 40 CDEB O=C1Nc2ccccc2[C@]1(O)[C@H]1CCCC/C1=N\O 13409584 OJIYDUKNRZAATI-XMCBPAMNSA-N 260.293 1.847 30 40 CDEB N#Cc1ccccc1NC(=O)Cn1nc(C2CC2)ccc1=O 575620495 ROIRSDLDILSDNX-UHFFFAOYSA-N 294.314 1.631 30 40 CDEB N#CCN1CCN(C(=O)Cc2ccc(F)cc2)CC1 20180817 JGDFUZNTILKQEI-UHFFFAOYSA-N 261.300 1.036 30 40 CDEB Cc1nnc(N2CCN(Cc3ccco3)CC2)c(C#N)c1C 40490475 LJNXRTRSJQJFBO-UHFFFAOYSA-N 297.362 1.880 30 40 CDEB Cc1ccccc1OC[C@@H]1Cc2c(nc(N)c(C#N)c2N)O1 20389850 SDYKVPDVLMSCES-JTQLQIEISA-N 296.330 1.809 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1ccc(Cl)cc1 77890 SCMAYNJHIDNLTB-LLVKDONJSA-N 281.695 1.574 30 40 CDEB COc1ccc2c(c1)c(CCNC(C)=O)cn2C[C@H]1CO1 294650 FSGBYEZGUHBDJI-AWEZNQCLSA-N 288.347 1.727 30 40 CDEB biogenic CC1=NN=C(C)C1=NNc1ccc([N+](=O)[O-])cc1C(=O)O 4898557 JLQOGEPFOLPGNL-UHFFFAOYSA-N 289.251 1.911 30 40 CDEB N#Cc1c(-c2ccccc2O)nc2n(c1=O)CCS2 10382077 UDOJBIYFWSYIIC-UHFFFAOYSA-N 271.301 1.593 30 40 CDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccco1)[C@H]1C=C[C@H]2C1 104362705 OSVDMVXRUNQMHC-SXUIBZRKSA-N 256.261 1.421 30 40 CDEB N#Cc1ccc(NC(=O)COC(=O)c2ccco2)cc1 809519 ODEUJOKNPQAGGW-UHFFFAOYSA-N 270.244 1.947 30 40 CDEB C[N+](C)(C)CCCC#CC#CCCC[N+](C)(C)C 1771077 SZCGYTPNWLVHHE-UHFFFAOYSA-N 250.430 1.966 30 40 CDEB C#CCNC(=O)N1CCC(C(=O)NCc2ccccc2)CC1 44891320 HZZYXXIHCLQSNL-UHFFFAOYSA-N 299.374 1.358 30 40 CDEB Cc1nn(CC(=O)N[C@](C)(C#N)C2CC2)c(C)c1[N+](=O)[O-] 10216275 GUVQPLVTHNRARH-CYBMUJFWSA-N 291.311 1.217 30 40 CDEB CN1CCC(N(C)C(=O)c2ccc(C#N)cc2)CC1 3287004 QCCZKZZNIZJIOJ-UHFFFAOYSA-N 257.337 1.724 30 40 CDEB Cc1sc(NC(=O)CSCC(=O)O)c(C#N)c1C 17009322 BAHAMOISUAOCHG-UHFFFAOYSA-N 284.362 1.993 30 40 CDEB O=C(NCC#Cc1ccccc1)[C@H]1COc2ccccc2O1 12972175 YAUQABQAONIRCM-QGZVFWFLSA-N 293.322 1.994 30 40 CDEB N#CCCN1CCCN(c2ccc(C#N)cc2)CC1 49442821 FYNRAUQODSPFEX-UHFFFAOYSA-N 254.337 1.984 30 40 CDEB N#Cc1cccc(CN2Cc3ccccc3C[C@H]2C(N)=O)c1 14124942 LKGKMSWTGTXECI-KRWDZBQOSA-N 291.354 1.970 30 40 CDEB CCCn1c(O)c(CN2CCCC2)c(C)c(C#N)c1=O 19874531 CPFAHEZOTKSXOM-UHFFFAOYSA-N 275.352 1.740 30 40 CDEB CC[C@@H](C)[C@H](Nc1ncc(C#N)cc1Cl)C(N)=O 84721374 VOASNWHRMFCIDD-XCBNKYQSSA-N 266.732 1.919 30 40 CDEB N#CCOc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 408983344 BBPNOBUHTDVOBJ-WDEREUQCSA-N 264.306 1.377 30 40 CDEB N#Cc1cc(S(=O)(=O)N[C@H]2CCC[C@H]2CN)ccc1F 89091597 QLSSPSIHUFUZJA-ZANVPECISA-N 297.355 1.103 30 40 CDEB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(C#N)C(=O)O)cc1 217985235 JYJWTVQPCDCLRM-PWSUYJOCSA-N 265.290 1.136 30 40 CDEB C=CCOc1c(Br)c(C(=O)O)nn1C 45930271 WJZJUNZIPKDYCR-UHFFFAOYSA-N 261.075 1.446 30 40 CDEB N#Cc1nc([C@H](C#N)c2ccccc2)c(=O)[nH]c1C#N 98071537 AYYZLKCHDZQMQF-SNVBAGLBSA-N 261.244 1.169 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)CN1CCO[C@@H]2CCC[C@H]21 230082197 SKBOIZIHVYFVSF-MGPQQGTHSA-N 279.384 1.248 30 40 CDEB CC(C)(C)S(=O)(=O)CCNC(=O)c1cccc(C#N)c1 79052043 BVEXBCGDOKZHDL-UHFFFAOYSA-N 294.376 1.501 30 40 CDEB C=CCO[C@H]1CCN(S(=O)(=O)c2ccc(N)cc2)C1 97376004 XFRKEHJWSOWUEW-LBPRGKRZSA-N 282.365 1.234 30 40 CDEB Cc1ccc(S(=O)(=O)/N=C/N[n+]2cccc(C)c2)cc1 17105854 JSCODFLLFUGFBL-UHFFFAOYSA-N 290.368 1.552 30 40 CDEB Cc1nnc(NCCCN2CCOCC2)c(C#N)c1C 29359778 APIDSNVCVHBWCR-UHFFFAOYSA-N 275.356 1.099 30 40 CDEB CCC[C@H](C#N)NC(=O)c1cccc2c1OCCO2 40353410 JUMWZFBMPAPVFK-SNVBAGLBSA-N 260.293 1.880 30 40 CDEB COC(=O)c1ccc(/C=C/C(=O)N(C)CC#N)cc1 69587165 GMTWXRMJMJTAHY-VMPITWQZSA-N 258.277 1.468 30 40 CDEB C=C(C)COC(=O)c1ccc(S(=O)(=O)NCC)cc1 11977979 PYGZGAKKQLYLJR-UHFFFAOYSA-N 283.349 1.718 30 40 CDEB CC(C)(O)[C@H]1COC2=C1C(=O)c1ccccc1C2=O 102956323 FZEWOHZQRSNZBB-JTQLQIEISA-N 258.273 1.737 30 40 CDEB N/C(=N/OCC(=O)NC1CCCC1)C1CCCC1 47272681 ZJBFXYYJDAAIRL-UHFFFAOYSA-N 253.346 1.524 30 40 CDEB CCOc1ccc(S(=O)(=O)N/N=C/c2ccco2)cc1 3242082 QPDANNMVSULVFS-GXDHUFHOSA-N 294.332 1.991 30 40 CDEB N#Cc1cccc(/C=C/C(=O)N2CCC3(CC2)OCCO3)c1 36397010 XZEZGACWMDLHJZ-SNAWJCMRSA-N 298.342 1.937 30 40 CDEB CCN1CCN([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1 19846928 ZUUZKDSIMUGZDO-CYBMUJFWSA-N 286.379 1.523 30 40 CDEB C[C@@H](c1ccc(F)cc1)N(C)C(=O)Cn1cnc(C#N)n1 14144494 ZDYCJEICMJZLCP-JTQLQIEISA-N 287.298 1.508 30 40 CDEB C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@H](C)O1 7308138 IRJSPKGYCFMUMT-QWRGUYRKSA-N 280.349 1.356 30 40 CDEB C[C@H](C#N)CNC(=O)[C@H]1CCCCN1Cc1cccnc1 71910572 GWJNCNPJKVTNKB-UKRRQHHQSA-N 286.379 1.712 30 40 CDEB Cc1nnc(NC[C@H]2CCc3nncn3C2)c(C#N)c1C 72276430 MOYMAMNAASWFNW-LLVKDONJSA-N 283.339 1.231 30 40 CDEB C[C@H](C#N)N1CCC([C@](C)(O)C(F)(F)F)CC1 97161836 BJFSFAQYLZDFSR-SCZZXKLOSA-N 250.264 1.924 30 40 CDEB N#Cc1ncn(CN2CCN(c3ccc(F)cc3)CC2)n1 97134796 XXUBNSRKIOOGOF-UHFFFAOYSA-N 286.314 1.069 30 40 CDEB N#C[C@H]1COCCN1C(=O)[C@@H]1SCCc2ccccc21 89865420 ZZMWNFOUVSSBGG-GXTWGEPZSA-N 288.372 1.768 30 40 CDEB COC[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 217986020 WOLQNBZCYSJKOI-STQMWFEESA-N 265.334 1.697 30 40 CDEB C=CCN1CCC(NC(=O)CCc2cnn(C)c2)CC1 96182738 YQYWNNCPHOTZMN-UHFFFAOYSA-N 276.384 1.119 30 40 CDEB CC(C)(C)OC(=O)N1C[C@@](C)(C=O)C[C@H]1C(=O)O 95951549 CHCWEMQTMHOKCG-UFBFGSQYSA-N 257.286 1.286 30 40 CDEB biogenic CN(C)[C@@H]1CN(Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12 96185755 VOXCPYJYXHABPU-ZACQAIPSSA-N 285.391 1.852 30 40 CDEB CN(c1ccc(C#N)cn1)[C@@H]1CCCN(c2cccnn2)C1 69846999 VSRYLLSQHJZBGA-CQSZACIVSA-N 294.362 1.848 30 40 CDEB CCn1cc(Br)cc1C(=O)[C@@H](C#N)C(=O)NC 100705863 ZUKYJLHGRCTWQT-MRVPVSSYSA-N 298.140 1.339 30 40 CDEB Cc1nc([C@H]2CCCN2CCn2cc(C#N)cn2)no1 84281006 VETYPMUDNIZREK-GFCCVEGCSA-N 272.312 1.283 30 40 CDEB CC(C)N1C(=O)/C(=N\n2cnnc2)c2ccccc21 6327543 ZSPHTRMYLVBADY-VBKFSLOCSA-N 255.281 1.286 30 40 CDEB O=C1c2cccc(Br)c2C(=O)[C@H]1[N+](=O)[O-] 4285562 SUQVGFUAHDXGSX-ZETCQYMHSA-N 270.038 1.473 30 40 CDEB Cc1nn(-c2ccccc2)c(O)c1/C=N/C(N)=S 18118246 ZKRAIGIBCIHVFR-VGOFMYFVSA-N 260.322 1.549 30 40 CDEB C=CCN1CCC[C@]12CCCN(C(=O)[C@H]1CCOC1)C2 1565553687 BUENHPBBHOPZPK-HOCLYGCPSA-N 278.396 1.666 30 40 CDEB N#CC1(C(=O)N2CCC3(CCNC3=O)CC2)CCCC1 1565544033 BCVMYPFCANJPFC-UHFFFAOYSA-N 275.352 1.199 30 40 CDEB O=C1N=c2ccccc2=C1N/N=C/C=C/c1ccccc1 8380757 KHZYBGQUSBZTPE-PXYULHTISA-N 275.311 1.243 30 40 CDEB N#Cc1ccc(N2CCC(CO)CC2)c([N+](=O)[O-])c1 40444387 SKYGJVDGSPDXBJ-UHFFFAOYSA-N 261.281 1.675 30 40 CDEB COC1(OC)[C@@H](C(C)C)C(C#N)(C#N)C1(OC)OC 340752 OJZJCEJXDQBRBM-JTQLQIEISA-N 268.313 1.284 30 40 CDEB O=c1c2c3c(sc2nc2n1CCC2)/C(=N\O)CCC3 9942925 RACZVSRZBDKDOQ-NVNXTCNLSA-N 275.333 1.919 30 40 CDEB N#Cc1cn(C2CC2)c(=O)n(CCc2ccccc2)c1=O 42156938 OUEGLYRMRNFEDO-UHFFFAOYSA-N 281.315 1.459 30 40 CDEB CC(C)[C@@H](C/N=C(\N)N(C)C)N1CCCCCC1 170910317 NZSUAJIOMMHFAV-CYBMUJFWSA-N 254.422 1.763 30 40 CDEB C[C@@H]1c2cccn2CCN1CC(=O)N[C@@](C)(C#N)C1CC1 23706799 HSODEKJAEPDZCA-WBMJQRKESA-N 286.379 1.673 30 40 CDEB N#CCC[C@H](C#N)CN[C@@H]1CCCN(c2cccnn2)C1 106785480 CUNKBMUQVMISMX-ZIAGYGMSSA-N 284.367 1.479 30 40 CDEB CS[C@H](CO)[C@H](C)Nc1ccc(C#N)cc1[N+](=O)[O-] 76018849 KFIHSHRIDVLAPP-QPUJVOFHSA-N 281.337 1.991 30 40 CDEB O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccccc1O 3527367 OZNPQBHLBFXJJP-MHWRWJLKSA-N 287.319 1.981 30 40 CDEB CCc1nnc2n1C[C@@H](CNc1ccc(C#N)cn1)CC2 69871373 MGLUAEXABJTZFF-GFCCVEGCSA-N 282.351 1.782 30 40 CDEB C=C(C)[C@]1(O)C[C@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C 13486059 SFNQVDIXXKZSCB-MMMKDXCPSA-N 250.338 1.990 30 40 CDEB biogenic C[C@H](c1ccc(F)cc1)N(C)C(=O)Cn1cnc(C#N)n1 14144493 ZDYCJEICMJZLCP-SNVBAGLBSA-N 287.298 1.508 30 40 CDEB CC(=O)C1(C(C)=O)[C@@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N 5726030 IGTIMEAPDRFRCL-ZDUSSCGKSA-N 297.270 1.890 30 40 CDEB C=CCNC(=O)CSc1nnc(-c2ccco2)n1CC 7736908 HBDODVXTEORBMZ-UHFFFAOYSA-N 292.364 1.952 30 40 CDEB N#Cc1cccc(CNC(=O)N[C@H]2CCCC[C@H]2CO)c1 81476894 FHNGYWSKMCGXDF-GJZGRUSLSA-N 287.363 1.909 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)C=O 218497121 XYWTZZLAQQOJSK-UTUOFQBUSA-N 267.281 1.045 30 40 CDEB CC(C)Cn1ccnc1CNc1nccnc1C#N 78336779 WSRQRZZMPWONAR-UHFFFAOYSA-N 256.313 1.813 30 40 CDEB NC1=C(O)C(=O)[C@H](c2cccc(Br)c2)O1 72206603 LWGRVFXDZMPSCJ-VIFPVBQESA-N 270.082 1.775 30 40 CDEB Cc1ccc(NC(=O)C(=O)N(C)[C@H](C)CC#N)c(C)n1 132185926 NQPKPSSFIQXKBR-SNVBAGLBSA-N 274.324 1.398 30 40 CDEB C=CCCC(=O)Nc1nc2c(s1)C(=O)NCCC2 96124382 GYZDEOKBESYHDT-UHFFFAOYSA-N 265.338 1.724 30 40 CDEB Cc1ccc(NC(=O)C(C)(C)C#N)cc1NS(C)(=O)=O 49138572 PGPDFKUHVSKRAV-UHFFFAOYSA-N 295.364 1.855 30 40 CDEB CNC(=NC[C@@H]1COC2(CCCCCC2)O1)NC 97036980 ZWVSFOICKYXDDI-LLVKDONJSA-N 255.362 1.247 30 40 CDEB N#Cc1c(CN2C(=O)CCC2=O)cn2ccccc12 95348778 XDTLPXIZPYBKJT-UHFFFAOYSA-N 253.261 1.460 30 40 CDEB N#Cc1ccc(C(=O)N2Cc3cncnc3C2)cc1 96025437 SUQCVRPEIOQJHS-UHFFFAOYSA-N 250.261 1.504 30 40 CDEB CC(C)C/C=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 8581123 DTPOEGCQYVYJHF-WQLSENKSSA-N 285.325 1.905 30 40 CDEB N#Cc1ccc(OCCN2CCC[C@@H]2Cn2cncn2)cc1 69601215 GEYMBKCUBSRKNF-OAHLLOKOSA-N 297.362 1.693 30 40 CDEB N#CCc1c(C#N)c(N)nc(N2CCCCCC2)c1C#N 12538467 LCWSSQPZSOUGKZ-UHFFFAOYSA-N 280.335 1.854 30 40 CDEB COC(C)(C)CCOS(=O)(=O)c1ccccc1N 20155266 WHJRACPFAHUZOI-UHFFFAOYSA-N 273.354 1.789 30 40 CDEB N#Cc1cc(N)ccc1N1CCN(c2ccccn2)CC1 20135152 FXSRZORGMDXKJG-UHFFFAOYSA-N 279.347 1.862 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccn(C)n1 12686301 XTRUWBAZQTWWSL-SNVBAGLBSA-N 270.292 1.698 30 40 CDEB N#Cc1ccc(C(=O)OCC(=O)N2CCCCC2)c(F)c1 15009481 YKKJCSYFPOZUBN-UHFFFAOYSA-N 290.294 1.867 30 40 CDEB N#C[C@H](OC(=O)c1ccc(-n2ccnc2)cc1)[C@@H]1CCOC1 96013300 FGPYHEUSRBUHGK-HIFRSBDPSA-N 297.314 1.958 30 40 CDEB C=CCC[C@H](O)CN1CCN(CC2CCOCC2)CC1 97228044 JJSSNCSWOGBYBG-INIZCTEOSA-N 282.428 1.358 30 40 CDEB COc1c2c(cc3c1[C@@H](C#C[C@@H](C)O)N(C)CC3)OCO2 20112240 DBTOSWJNZNWOMZ-ZYHUDNBSSA-N 289.331 1.337 30 40 CDEB biogenic CCN(Cc1nonc1C)C(=O)c1ccc(C#N)cc1 32611101 DIUXLCJODIDPQR-UHFFFAOYSA-N 270.292 1.912 30 40 CDEB CN1CCC2(CC1)CC(=O)c1cc(C#N)ccc1O2 225823448 TZCJBSBSDAVHKH-UHFFFAOYSA-N 256.305 1.988 30 40 CDEB CCOc1cccc(Cn2cnc(C#N)c2C#N)n1 97379962 FKDHZMKIXPJNSJ-UHFFFAOYSA-N 253.265 1.468 30 40 CDEB CCS(=O)(=O)C/C(=N/O)c1ccc(OC)cc1 96524469 IYGXZJPRAJOJLO-QXMHVHEDSA-N 257.311 1.308 30 40 CDEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)N(C)C)C2 96039707 ZVKCFHUTQZIGER-DZGCQCFKSA-N 282.384 1.742 30 40 CDEB C=C(Br)CNC(=O)N[C@@](C)(CO)C1CC1 96475215 YJKSIXSTGJCBDT-JTQLQIEISA-N 277.162 1.355 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1ccncc1 96245858 VHVROXDKHOBPMQ-QWHCGFSZSA-N 271.320 1.083 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O 242495966 GVRNVDHOBMXLIR-IJLUTSLNSA-N 283.736 1.559 30 40 CDEB COc1ccc([C@@H]2N(C=O)C[C@@]34CC(=O)C=C[C@@]23C4)cc1O 5085164 VPBCOANKAOMTIB-YESZJQIVSA-N 299.326 1.819 30 40 CDEB CCCNC(=S)N/C=C1/C(=O)Oc2ccccc2C1=O 17221794 GTKUOCIVXCYNFI-CSKARUKUSA-N 290.344 1.546 30 40 CDEB O=C1CCCC2=C1[C@@H](c1ccccc1F)n1nnnc1N2 18195985 YMMYUOSAJOMKBG-CYBMUJFWSA-N 285.282 1.834 30 40 CDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)C21CCCCC1 4726871 XDXVEWOTYAXUFQ-QWHCGFSZSA-N 272.308 1.042 30 40 CDEB C=CCN[C@@H](CC(=O)Nc1cc(Cl)ccc1O)C(=O)O 10186460 CVAJECKMWRJSTK-JTQLQIEISA-N 298.726 1.603 30 40 CDEB CCOc1cc(/C=N/Nc2nnn[nH]2)cc(Cl)c1O 101898573 GNYSTVLTTSFNCC-LFYBBSHMSA-N 282.691 1.403 30 40 CDEB C/N=C1\S[C@H](C(=O)Nc2ccc(F)cc2)CC(=O)N1C 2727668 QZHRAYYLTIWHNS-ZSNVJIKNSA-N 295.339 1.714 30 40 CDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1cccc(F)c1 103502989 CMQAARGQRNRUFH-JOYOIKCWSA-N 278.283 1.299 30 40 CDEB C=CCn1cnnc1S[C@H]1CCCCNC1=O 22613007 VNMXRFWDAGQYQX-VIFPVBQESA-N 252.343 1.225 30 40 CDEB C#Cc1cccc(NC(=O)c2ccc(C(N)=O)nc2)c1 49420357 HCQMNUOKKOBGOT-UHFFFAOYSA-N 265.272 1.414 30 40 CDEB O=C1CS/C(=N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)N1 5630826 CQCXQAZJGOIUTK-UUILKARUSA-N 298.711 1.801 30 40 CDEB CCCC/N=C1\S[C@@H](CC(N)=O)C(=O)N1CCCC 16810560 BRASGUKKVKTIDC-ZSNVJIKNSA-N 285.413 1.762 30 40 CDEB N#Cc1nccnc1N[C@@H](CCO)c1cccs1 72293840 SBNGYEOEJBFKHV-VIFPVBQESA-N 260.322 1.945 30 40 CDEB C=CCO[C@H]1CCN(C(=O)Cc2cccc(O)c2)C1 97107788 SZHLKLOWDWQTAL-AWEZNQCLSA-N 261.321 1.738 30 40 CDEB COc1ccc(Cc2nnnn2CCCC#N)cc1F 95427887 DUTLDWWDWZLPKL-UHFFFAOYSA-N 275.287 1.715 30 40 CDEB N#Cc1ncn(C[C@@H](O)Cc2ccc(C(F)(F)F)cc2)n1 95974808 PHOSZKTYQPMJCM-NSHDSACASA-N 296.252 1.772 30 40 CDEB C#CCNC(=O)N1CCO[C@@H](c2ccccc2C)C1 98013985 UACPIJDWKGRZDY-CQSZACIVSA-N 258.321 1.711 30 40 CDEB O=C(ON1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccccc1 247383704 JSEFVUUIOGJXRK-WUHRBBMRSA-N 285.299 1.790 30 40 CDEB N#Cc1c(CN[C@@H]2CCc3ncnn3C2)cn2ccccc12 69664915 FQWQOVPXOGMNHJ-CYBMUJFWSA-N 292.346 1.507 30 40 CDEB C#CCNC(=O)c1cnn(-c2ccccc2Cl)c1 64486108 OYNQJKYGLDPCMP-UHFFFAOYSA-N 259.696 1.889 30 40 CDEB COC(=O)C(=O)/C=C(\O)c1cccc([N+](=O)[O-])c1 12356959 NCGPYGZQDNIHJP-TWGQIWQCSA-N 251.194 1.236 30 40 CDEB C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C[C@H](O)O[C@H](O)[C@]3(C)C[C@@H]12 5208641 PYINVOHSOZSEPB-XFQZJDHUSA-N 282.336 1.194 30 40 CDEB C#CCNC(=O)c1ccc(OCC2CCOCC2)nc1 239612001 FGXSVMFSHDQBKH-UHFFFAOYSA-N 274.320 1.250 30 40 CDEB CC[C@](C)(C(=O)OC)C1=CC(=O)[C@@H](C)[C@H](C(=O)O)C1 2332242494 ZEQCLROSFSSCLM-HNXYLICVSA-N 268.309 1.812 30 40 CDEB N#CCC(=O)NCCOC(=O)c1ccccc1Cl 6251769 GWDGDTNNBBPVJD-UHFFFAOYSA-N 266.684 1.527 30 40 CDEB NC(N)=N/N=C(\CC(=O)c1ccccc1)c1ccccc1 6568024 HGVQBLOLUXEAMW-XMHGGMMESA-N 280.331 1.937 30 40 CDEB COc1cc(/C=N\NC2=NCCCCN2)ccc1O 104313182 GYWYHFPACAIJKP-SXGWCWSVSA-N 262.313 1.064 30 40 CDEB CN(CCC#N)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1 3283837 SRMGITFTHLNTIS-UHFFFAOYSA-N 291.263 1.124 30 40 CDEB CN(Cc1nnc2n1CCCCC2)c1ncccc1C#N 44936466 WSZHQOAKTNANFN-UHFFFAOYSA-N 282.351 1.908 30 40 CDEB N#CCN(CC#N)C(=O)/C=C/c1ccc(-n2ccnc2)cc1 69874143 FZKHVFWASSWDDW-ZZXKWVIFSA-N 291.314 1.761 30 40 CDEB CN1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 8178085 MDICUXKPVNQYRS-UHFFFAOYSA-N 260.297 1.608 30 40 CDEB C=CCn1nc(C(=O)O)c(I)c1C 72226916 LPSNLBXNVXYLIN-UHFFFAOYSA-N 292.076 1.680 30 40 CDEB C[C@@H](C#N)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 33995375 ZURMGBIMFHVPNC-TVQRCGJNSA-N 278.262 1.604 30 40 CDEB in-vitro CC(C)O[C@@H]1C[C@@H](/N=C(\N)N2CCOCC2)C1(C)C 195565315 BEVDECFMGFFMNV-VXGBXAGGSA-N 269.389 1.225 30 40 CDEB CC(=O)NCCNc1ccc(Br)cc1C#N 97083749 PRSRWISMROXNEB-UHFFFAOYSA-N 282.141 1.869 30 40 CDEB CC1(C)OB(c2cc(N)cc3[nH]ncc23)OC1(C)C 306833003 PEVDNJJCVRHAGQ-UHFFFAOYSA-N 259.118 1.444 30 40 CDEB CO[C@H]1COC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1614929226 WXXBOAAZOGNPBD-CYBMUJFWSA-N 292.379 1.867 30 40 CDEB N#Cc1nc2cc(F)c(N3CCOCC3)cc2nc1N 1432440 JXNQKMWXOOYWMT-UHFFFAOYSA-N 273.271 1.059 30 40 CDEB O=C(Nc1ccccc1)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 104077707 APMPWZLHBSIXJQ-UKJIMTQDSA-N 298.298 1.957 30 40 CDEB CCOC(=O)c1nn(-c2ccccc2)c(=O)c(C#N)c1C 563144 PEPXEKVWZCZSGF-UHFFFAOYSA-N 283.287 1.589 30 40 CDEB C=CCN(CCC(=O)NC(=O)NC)Cc1ccccc1F 56512313 DMQKYJBBABSHKA-UHFFFAOYSA-N 293.342 1.659 30 40 CDEB C[C@H]1CN(C(=O)COc2ccccc2C#N)C[C@H](C)O1 3280711 QFGHXDNTULSOAG-RYUDHWBXSA-N 274.320 1.573 30 40 CDEB Cc1c(C(=O)O)oc2c1/C(=N/NC(N)=S)CC(C)(C)C2 13557137 JMGLKDMQHBFGCH-VIZOYTHASA-N 295.364 1.796 30 40 CDEB C=CCN(CC=C)S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 97118951 JPLDRLOPYLDQHU-STQMWFEESA-N 272.414 1.883 30 40 CDEB CCO[C@H]1C[C@H](O)C12CCN(c1ncccc1C#N)CC2 95400816 JHGROMYYMGEVNY-KBPBESRZSA-N 287.363 1.710 30 40 CDEB C=C(C)[C@H]1CC=C(C(=O)ON2C(=O)CCC2=O)CC1 329788039 CURAGQBIFSWSNR-JTQLQIEISA-N 263.293 1.896 30 40 CDEB CC1=C[C@@]2(C)N(C)C(=O)C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 45069159 UVWVMDKQCPAWMP-WCQYABFASA-N 279.303 1.250 30 40 CDEB C#C[C@]1(O)CCCC[C@H]1NCCc1ccc2c(c1)OCO2 226097659 IGQCKBRLYDNLOL-SJORKVTESA-N 287.359 1.854 30 40 CDEB CCN1CC[C@@H](N(C)S(=O)(=O)CCCC#N)C[C@@H]1C 96419771 XLJSZPLWUJABGE-QWHCGFSZSA-N 287.429 1.425 30 40 CDEB N#Cc1cccnc1NCCCOC[C@@H]1CCOC1 96419469 JTBKJFYSRXGCJV-LBPRGKRZSA-N 261.325 1.808 30 40 CDEB N#C[C@@H]1c2nc3ccccc3n2[C@H]2C[C@@]1(O)[C@H]1OC[C@H]2O1 247748666 RGSXMPATGNQVID-GCDOJLDRSA-N 283.287 1.074 30 40 CDEB COC(=O)[C@@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N 255187815 GXDGULGYWUATKM-SMDDNHRTSA-N 296.242 1.409 30 40 CDEB 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83291406 NZIDTDIDEPGKHB-GFCCVEGCSA-N 255.339 1.237 30 40 CDEB in-vitro CC(=O)N1CCN(Cc2cn3ccccc3c2C#N)CC1 71793310 HIJOZJPZUBDYRS-UHFFFAOYSA-N 282.347 1.475 30 40 CDEB C[C@@H](C#N)CNC(=O)/C=C/c1ccccc1[N+](=O)[O-] 71893482 KPLXTLXTDSQWHS-FGEFZZPRSA-N 259.265 1.884 30 40 CDEB N#Cc1ccc(OCC(=O)N[C@H]2CCc3nccn3C2)cc1 97197455 RAUYYILSXXXCJC-ZDUSSCGKSA-N 296.330 1.265 30 40 CDEB C/N=C(/NCc1ccco1)NCC1(N(C)C)CCOCC1 73280040 BRWZQWWATWLXLA-UHFFFAOYSA-N 294.399 1.055 30 40 CDEB N#Cc1ccc(CS(=O)(=O)NCc2cccnc2)cc1 9909856 KTGRPIXLNFQJLC-UHFFFAOYSA-N 287.344 1.573 30 40 CDEB C/N=C1/S/C(=C\c2cccc([N+](=O)[O-])c2O)C(=O)N1C 408850222 IPMYMADHHRHDTA-NEBWXRHNSA-N 293.304 1.832 30 40 CDEB C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cccs1 72238185 VWVAGEALOGMYRR-ZWNOBZJWSA-N 278.377 1.960 30 40 CDEB Cn1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 225871743 WGNQXYSMOCLVTO-UHFFFAOYSA-N 295.390 1.801 30 40 CDEB CO[C@@H]1CCC[C@@H]1C/N=C(\N)N1CCCCCC1 195549346 QARFKTDXACVBOW-CHWSQXEVSA-N 253.390 1.992 30 40 CDEB CC1(C)O[C@H]2O[C@H](C=O)[C@H](OCc3ccccc3)[C@H]2O1 86864287 HJSVEWIQHDNLMU-XJFOESAGSA-N 278.304 1.647 30 40 CDEB Cn1cc(CN2CCC(Oc3cccc(C#N)c3)CC2)nn1 330367500 ANXXNMRTULXKLH-UHFFFAOYSA-N 297.362 1.730 30 40 CDEB COc1cc(OC)c(OC)cc1COC[C@@H]1CO1 95096189 VFUFDQXQRPGMOQ-SNVBAGLBSA-N 254.282 1.628 30 40 CDEB CN1C(=O)CCC12CCN(c1ccc(C#N)cn1)CC2 96075393 ZMCXMBANWHAELB-UHFFFAOYSA-N 270.336 1.544 30 40 CDEB C[C@H](CC(=O)O)[C@]1(C)C(C(=O)O)=CC(=O)[C@@H]2[C@H]1C2(C)C 1772591596 HNFAJOSQVPVPAR-VRMMETCMSA-N 280.320 1.969 30 40 CDEB CCCNC(=O)OCC#CCOC(=O)NCCC 1562109 KUHNXSJEVMOSFC-UHFFFAOYSA-N 256.302 1.262 30 40 CDEB COc1cc(Br)cc(C#N)c1OCCO 4202737 PXALNPONAUQQCK-UHFFFAOYSA-N 272.098 1.700 30 40 CDEB Cc1cccc[n+]1CC(=O)Nc1cccc([N+](=O)[O-])c1 4866224 MLFIGZZMFIGRSM-UHFFFAOYSA-O 272.284 1.829 30 40 CDEB C[C@H]1CN(CCNC(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 22612137 FTJDTUTZBPXXEL-BETUJISGSA-N 287.363 1.397 30 40 CDEB Cc1nn(Cc2ccc3c(c2)OCO3)c(=O)c(C#N)c1C 8341684 ZITWEAPTDCUZGN-UHFFFAOYSA-N 283.287 1.509 30 40 CDEB C[C@H](CC#N)NC(=O)[C@@H](C)OC[C@@H]1CCCCO1 69416476 IBZGGEIDMURXNS-UTUOFQBUSA-N 254.330 1.379 30 40 CDEB CCCCN(CC(N)=O)C(=O)/C=C/c1cccc(C#N)c1 49744220 POBJKVKWGGGYJL-BQYQJAHWSA-N 285.347 1.685 30 40 CDEB C/C(CC(N)=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4545052 HIONMWWOTUOSBP-WUXMJOGZSA-N 281.228 1.166 30 40 CDEB N#CCCCN1CCC[C@H]1C(=O)N1CCSCC1 67118006 RYWBKAXXGDHOAD-LBPRGKRZSA-N 267.398 1.330 30 40 CDEB CCOCCCC(=O)Nc1ccn(CCCC#N)n1 72287829 OEIZPUUCOGNLOU-UHFFFAOYSA-N 264.329 1.942 30 40 CDEB C[C@@H]1CCCC[C@H]1NCCC(=O)N(C)CCC#N 97163495 ZBRCAXWSIAVQPF-CHWSQXEVSA-N 251.374 1.917 30 40 CDEB C=CCN1C(=O)N/C(=C/c2cc3c(cc2C)OCO3)C1=O 409133063 ZFKSGHIIXCISQA-IZZDOVSWSA-N 286.287 1.802 30 40 CDEB CC1=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@]1(O)CO 35454916 YMOQABSTCGJNMC-JURCDPSOSA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro C=CCOC(=O)c1cc(N)ccc1N1CCN(C)CC1 226278196 NLHVNLPXLDTGSN-UHFFFAOYSA-N 275.352 1.363 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1 96041518 SXDIHSZDGVUUCG-BFHYXJOUSA-N 289.335 1.051 30 40 CDEB CCn1nnc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 256051782 KMAQWMSBHRBKTA-UHFFFAOYSA-N 273.145 1.750 30 40 CDEB C=CCNc1nc(NC(C)C)nc(N2CCOCC2)n1 5000669 KCMAZSHDUPHWEF-UHFFFAOYSA-N 278.360 1.126 30 40 CDEB CCOc1ccc([C@@H](C#N)C(=O)C(=O)OC)cc1OCC 12357227 AROUHNMTUIUODM-LLVKDONJSA-N 291.303 1.833 30 40 CDEB Nc1cc(=O)[nH]c(S[C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1 16383477 MWZNVPBYSQDEGO-QKYHKWPNSA-N 266.326 1.073 30 40 CDEB C=C(C)Cn1c(SCC(N)=O)nnc1-c1ccncc1 16788591 XEQQNJGOFHYQCB-UHFFFAOYSA-N 289.364 1.494 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1N=C1CCCCC1 17919912 JCNDJRBSMNGKTD-BKUVIOGVSA-N 260.293 1.245 30 40 CDEB Cc1ccc2c(c1)CCCN2CC(=O)NCCC#N 9220407 AVQVYZHVEFWEMU-UHFFFAOYSA-N 257.337 1.778 30 40 CDEB O=C(NO)c1cccc(I)c1 20303937 HYVRBRWJUAUETG-UHFFFAOYSA-N 263.034 1.410 30 40 CDEB O=C1CCCC(=O)C1=NNc1ccccc1C(=O)O 87704 YTUWSKHSOUIJHG-UHFFFAOYSA-N 260.249 1.475 30 40 CDEB C=C(C)CN1CCC[C@@H](C(=O)Nc2nncs2)C1 69737688 OGIYBCILBJFWGI-SNVBAGLBSA-N 266.370 1.765 30 40 CDEB CCN1C(=O)CS/C1=N/C[C@H](O)c1ccccc1 102112994 AOBRUKLUQMUXCT-JKJHPVACSA-N 264.350 1.671 30 40 CDEB Cc1cccc(NC(=O)C[n+]2ccc(N(C)C)cc2)c1 4967388 KWFIDVOGRUKWGS-UHFFFAOYSA-O 270.356 1.987 30 40 CDEB Cc1cc(=O)c(C#N)c(SCC(=O)OC(C)C)[nH]1 102499789 LXTCDLWNGFIPTH-UHFFFAOYSA-N 266.322 1.599 30 40 CDEB C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1ccccc1 57312762 ZCWWWQHYSNNKIK-ZFWWWQNUSA-N 272.348 1.898 30 40 CDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1Cc1ccco1 3186785 BJXRXVVCDQPESR-UHFFFAOYSA-N 294.314 1.868 30 40 CDEB C[C@H](O)CN1CCN(Cc2ccccc2C#N)C[C@H]1C 106840869 XKLRYDNEUKAUFK-KGLIPLIRSA-N 273.380 1.445 30 40 CDEB CCCOC(=O)CSc1[nH]c(=O)cc(C)c1C#N 3903096 GINABNQWXZHVFU-UHFFFAOYSA-N 266.322 1.600 30 40 CDEB C[C@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)C[C@@H](C)N1 70076924 NIMQMFOIYSHBCQ-TXEJJXNPSA-N 293.392 1.070 30 40 CDEB C=CCn1c(C)nnc1S[C@@H](C)C(=O)NC(=O)NCC 6879601 GYTOQNDUZJYNLL-QMMMGPOBSA-N 297.384 1.099 30 40 CDEB C#CCNC(=O)CN(c1ccc(OC)c(F)c1)C(C)C 71185280 NCKZZACIFCEYLL-UHFFFAOYSA-N 278.327 1.799 30 40 CDEB N#Cc1cc([N+](=O)[O-])cn(Cc2cccc(F)c2F)c1=O 9499364 LNHOTBHOJMKBHI-UHFFFAOYSA-N 291.213 1.955 30 40 CDEB N#Cc1cccc(NC(=O)N2CC(=O)N[C@@H]3CCCC[C@H]32)c1 79104073 SLBRPLKFYKXZNC-ZIAGYGMSSA-N 298.346 1.833 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O 218421499 YCMZQHZMGAQGRY-SRVKXCTJSA-N 283.736 1.559 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1ccc2c(c1)OCO2 218151624 BIRPVFBPUHKLMN-XDTLVQLUSA-N 282.317 1.131 30 40 CDEB C#CCOCCOS(=O)(=O)c1ccc(C)cc1 34616886 KTEIFCKZGZZTHP-UHFFFAOYSA-N 254.307 1.350 30 40 CDEB N#Cc1cccc(Cn2cc(C3OCCO3)nn2)c1 216748574 NEXWSTVEIQEDDQ-UHFFFAOYSA-N 256.265 1.243 30 40 CDEB C[C@H](N/C(O)=N/CCc1ccccc1F)C(=O)O 82098460 JKYHUIFBKZGCIG-QMMMGPOBSA-N 254.261 1.345 30 40 CDEB C=CCN1CC[C@@]2(CCCN(C(=O)c3cccnc3)C2)C1=O 96073979 UYCJZRWGZBKNBT-QGZVFWFLSA-N 299.374 1.722 30 40 CDEB C=CCN1CCC[C@@]12CCCN(C(=O)c1ccnnc1)C2 96071430 XIHSQJRQBGACIJ-MRXNPFEDSA-N 286.379 1.733 30 40 CDEB C=CCO[C@H]1CN(C(=O)c2ccsc2)[C@@H]2COC[C@@H]21 96185006 ROMSBEPHCZMTFE-XQQFMLRXSA-N 279.361 1.790 30 40 CDEB COC(=O)[C@@H]1C(=O)/C(=C(/C)N2CCCC2)C(=O)CC1(C)C 3256291 LWJXJACGXDEQFU-UKVQZPPCSA-N 293.363 1.714 30 40 CDEB CC1(C)CN(S(=O)(=O)c2ccccc2C#N)CCO1 30378464 VLLIJGOUJYCFFF-UHFFFAOYSA-N 280.349 1.358 30 40 CDEB C/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1C 100865679 BEENYZWHHNQTFC-AKCBPTIMSA-N 291.376 1.883 30 40 CDEB C/C(=N/NS(=O)(=O)c1ccc(N)cc1)c1ccccc1 17148061 HTMRUHIUQIMLOO-WJDWOHSUSA-N 289.360 1.971 30 40 CDEB N#Cc1csc(CCNC(=O)c2ccccc2)n1 1727111 XWKJXJMAQXHKRT-UHFFFAOYSA-N 257.318 1.987 30 40 CDEB CNC(=O)O/N=C(\C(C)=O)[C@@H]1[C@H](CC#N)C1(C)C 4844175 LHAIGHWBAZMTTB-GLLKNPCHSA-N 251.286 1.473 30 40 CDEB O=C1[C@H]2[C@@H](C(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]13)[C@@H]1C[C@@H]2[C@H]2O[C@H]12 103935565 PHAOUBYFNOWQQH-MSTYBRTESA-N 256.301 1.226 30 40 CDEB C[C@@H]1C=CN(N(C)C)C2=C1C(=O)c1cnccc1C2=O 102940873 PCSMOWAHBVADCZ-SECBINFHSA-N 269.304 1.657 30 40 CDEB CCn1nnc2cc(C(=O)NC(C)(C)C#N)ccc21 75572681 XIYTUCBCFJDGHL-UHFFFAOYSA-N 257.297 1.483 30 40 CDEB C/N=C(/NC[C@H](C)c1ccccc1)N1CCOCC1 75611785 UMDSEDGUPFETNA-ZDUSSCGKSA-N 261.369 1.698 30 40 CDEB CC(=O)N[C@H](C(=O)Nc1cccc(C#N)c1)C(C)C 7265464 YSZJCIOATJPBOH-ZDUSSCGKSA-N 259.309 1.657 30 40 CDEB CC(C)(C#N)CSc1nnnn1C[C@H]1CCCO1 96006598 WFTWFLOXCUVSKS-SECBINFHSA-N 267.358 1.494 30 40 CDEB CS(=O)(=O)N[C@H]1CCCN(c2ccc(F)cc2C#N)C1 97103069 GDLQOEFSUVVYOW-LBPRGKRZSA-N 297.355 1.215 30 40 CDEB C=C[C@H](C)NC(=O)NC[C@](C)(O)c1ccc(F)cc1 95442763 KRIOWNRETXYIAP-HZMBPMFUSA-N 266.316 1.907 30 40 CDEB C=CCn1c(=O)oc(=O)c2cc(Br)ccc21 39951687 LUFXAKHXACKXCZ-UHFFFAOYSA-N 282.093 1.903 30 40 CDEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2n[nH]c(=S)[nH]2)c1 36610902 ATSYAVAIEONEQW-ONNFQVAWSA-N 280.269 1.527 30 40 CDEB Cc1c(N=C(O)N[C@@H]2[C@H]3COC[C@H]32)cnn1CC(C)C 330359727 WJHREGHSIZSVHX-PJXYFTJBSA-N 278.356 1.627 30 40 CDEB Cc1oncc1C(=O)N1CCCc2c(C#N)nn(C)c2C1 96083733 WEPCMRKNNUWPQB-UHFFFAOYSA-N 285.307 1.177 30 40 CDEB Cc1cnn(CCNCc2cc(C#N)ccc2F)c1 70011524 VNCRWXWEPSZPHC-UHFFFAOYSA-N 258.300 1.992 30 40 CDEB N#Cc1nccnc1N[C@H]1c2ccccc2C[C@@H]1O 96446501 UWQHYZFRAQLFQE-STQMWFEESA-N 252.277 1.418 30 40 CDEB C=CCCC(=O)N1CC[C@@H](Oc2ncc(F)cn2)C1 407947144 RVTATWZIQUVSRX-LLVKDONJSA-N 265.288 1.562 30 40 CDEB N#Cc1nnn(Cc2ccc(Br)cc2)c1N 4200695 XKKKDDSAEOMADN-UHFFFAOYSA-N 278.113 1.543 30 40 CDEB N#Cc1ccncc1N1CC(N2C[C@@H]3CCC[C@H]3C2)C1 1889057368 WMWUKPXSNGMEOF-KBPBESRZSA-N 268.364 1.874 30 40 CDEB CN(c1ccccn1)C1CCN(c2nccnc2C#N)CC1 1889083285 FIZCAAZOWULVGX-UHFFFAOYSA-N 294.362 1.848 30 40 CDEB Cn1c(Cl)c(B2OC(C)(C)C(C)(C)O2)ccc1=O 1857791284 RXZUSLYEYYBHHX-UHFFFAOYSA-N 269.537 1.338 30 40 CDEB CS(=O)(=O)/N=C(\O)c1cnn(-c2ccccc2Cl)c1 50204716 CWGOYYIOHLTFBP-UHFFFAOYSA-N 299.739 1.790 30 40 CDEB CC1=CC(=O)C=C/C1=N/OS(=O)(=O)c1ccccc1 2896765 DZHSSEUJLOOKQQ-YPKPFQOOSA-N 277.301 1.833 30 40 CDEB C[C@@H](C#N)NC(=O)[C@H]1CC(c2c(F)cccc2F)=NO1 91965817 JFDGQYBXBBDTTD-WRWORJQWSA-N 279.246 1.486 30 40 CDEB O=S1(=O)CC[C@@H](N/N=C/C2=Cc3ccccc3OC2)C1 54278097 FOABMVIXUKDGAS-MGMWDDNKSA-N 292.360 1.225 30 40 CDEB C/N=C(\NC)S[C@H]1CC(=O)N(c2ccccc2F)C1=O 12416495 WWWFSXZJZOLPIF-JTQLQIEISA-N 295.339 1.396 30 40 CDEB COCCNC(=S)N/N=C(\C)c1ccc(O)cc1 25157185 SMSHEMNTRBQKDX-NTEUORMPSA-N 267.354 1.227 30 40 CDEB CC(C)/N=C(\O)NC(=O)CN(C)Cc1cccc(C#N)c1 26324327 OFHADNQAVZVUHP-UHFFFAOYSA-N 288.351 1.429 30 40 CDEB N#CCN(CC#N)C(=O)c1csc(-c2ccco2)n1 58197281 XSJOZPIFDLFLHZ-UHFFFAOYSA-N 272.289 1.892 30 40 CDEB CN1N=C(C(=O)Nc2cccc(C#N)c2)CCC1=O 11373155 BHXCZYQGDRSFJG-UHFFFAOYSA-N 256.265 1.105 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)NCc1ccco1 3428653 PYZOUZXIFMCJGX-UHFFFAOYSA-N 286.287 1.855 30 40 CDEB CC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)[nH]c1=O 8566382 WHIXDPATVFYVQT-OVCLIPMQSA-N 287.323 1.614 30 40 CDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)NCc1cccnc1)C2 306144071 YVJWAHNOJKIBBZ-ZNMIVQPWSA-N 287.363 1.957 30 40 CDEB CC[C@@H](CN/C(=N/C)NCCCOC)N1CCCC1 65503436 BNINJIPJIZIVIH-ZDUSSCGKSA-N 270.421 1.062 30 40 CDEB CCN1CCc2ncnc(N3CCC(C#N)CC3)c2C1 65531084 VUCXKVIOJQQQSQ-UHFFFAOYSA-N 271.368 1.595 30 40 CDEB N#CCCN(CCC#N)C(=O)COC1CCCCC1 65622672 DELNZIHVDVMPON-UHFFFAOYSA-N 263.341 1.992 30 40 CDEB C=CCNC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 5480604 LQQUWUDOFMCEEP-UHFFFAOYSA-N 276.723 1.781 30 40 CDEB CN(CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccco1 7018428 ITSCVBFDJDBNBB-AWEZNQCLSA-N 261.325 1.520 30 40 CDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccccc1C)NC(=O)N2 7990996 RJNWTUGOCMSAAL-CQSZACIVSA-N 283.331 1.631 30 40 CDEB C=CC[C@H](C)[C@H](C)N1CC[C@@H](S(=O)(=O)NC(C)C)C1 97084468 PNQXXYLZIZHBSE-MELADBBJSA-N 288.457 1.989 30 40 CDEB N#Cc1cc(N2CCC(c3nc[nH]n3)CC2)ccc1[N+](=O)[O-] 97145058 USLXHFBQXUBOFR-UHFFFAOYSA-N 298.306 1.969 30 40 CDEB Cn1c(CNc2nccnc2C#N)nnc1C1CCC1 95941768 UFYGXJCEDWTHGB-UHFFFAOYSA-N 269.312 1.356 30 40 CDEB Nc1nnnn1/N=C\c1ccccc1C(F)(F)F 30738204 CVCZMJLTDUIGIY-RZNTYIFUSA-N 256.191 1.156 30 40 CDEB Cc1cc(N2CCCC2)nc(N(C)CCO)c1C#N 71280298 JXZHHZSTXMWAJX-UHFFFAOYSA-N 260.341 1.290 30 40 CDEB CCOC(=O)[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 217984795 XBTYTQXTKBBZLR-TZMCWYRMSA-N 293.344 1.614 30 40 CDEB CC1(C)OB(c2cccc(N3CCNCC3)c2)OC1(C)C 198054943 BBGBYBKVILNVNE-UHFFFAOYSA-N 288.200 1.395 30 40 CDEB Cc1nnc2n1C[C@H](NC(=O)C1(C#N)CCCC1)CC2 97198069 QJKATEIATHPRIX-LLVKDONJSA-N 273.340 1.102 30 40 CDEB CC#CCNC(=O)N1CCC[C@H](C2(C)OCCO2)C1 96010087 JRZHOKICQYIWTI-LBPRGKRZSA-N 266.341 1.194 30 40 CDEB C[C@H](CN1CCOC1=O)NC(=O)c1cccc(C#N)c1 58305766 MRKLMOWSNPRYOA-SNVBAGLBSA-N 273.292 1.129 30 40 CDEB COCC(C)(C)NS(=O)(=O)c1ccc(F)c(C#N)c1 134328136 PNOALYJPBWIUJG-UHFFFAOYSA-N 286.328 1.401 30 40 CDEB CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C 40429456 NESRXFGQJARQNM-RBGFHDKUSA-N 296.363 1.378 30 40 CDEB endogenous,world C/C(O)=C1/C(=O)C(=O)N(CO)[C@H]1c1ccccc1F 101152761 UPLGZSWQOJQNMN-BRNRAETOSA-N 265.240 1.060 30 40 CDEB C/C(CC(=O)Nc1ccc(F)cc1F)=N\NC(N)=S 4904556 UISBYQDPEZDPBS-OMCISZLKSA-N 286.307 1.503 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)C1CCC1 22110921 KTGZTHUBIKTXTI-QMTHXVAHSA-N 266.341 1.773 30 40 CDEB C=CCNC(=O)c1sc(N2CCCCC2)nc1N 21775214 IVQDYZXBZHAQDA-UHFFFAOYSA-N 266.370 1.631 30 40 CDEB CC(=O)[C@@H]1C=C[C@@](C)(C(=O)O)[C@@H]2C=C(C)C(=O)[C@](C)(O)[C@@H]12 61965952 SZCUGOVPHAWYHH-SCYJSFNGSA-N 292.331 1.365 30 40 CDEB CCc1nnc(NC(=O)c2ccc(C#N)cn2)s1 107427775 DZUVYYNGOFUNRL-UHFFFAOYSA-N 259.294 1.619 30 40 CDEB C=CCNC(=O)COC(=O)COc1ccc(Cl)cc1C 3320047 QMASSUWSWGLERV-UHFFFAOYSA-N 297.738 1.873 30 40 CDEB N#Cc1ccc(C(=O)NC2CCN(C(=O)C3CC3)CC2)cc1 13012467 LTLDHXNVNWKPRQ-UHFFFAOYSA-N 297.358 1.689 30 40 CDEB COc1ccccc1OCC(=O)N(C)C1(C#N)CCC1 49314226 YWHXXDVRUFEFIH-UHFFFAOYSA-N 274.320 1.979 30 40 CDEB Oc1cccc(/C=N/Nc2ccc(Cl)nn2)c1O 6566453 SYVPIQIITOFGEJ-AWNIVKPZSA-N 264.672 1.987 30 40 CDEB C=CCN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O 6590373 LIYQOKROMCDNSD-UHFFFAOYSA-N 278.695 1.817 30 40 CDEB Cc1ccc(C)c(/C=N/Nc2nc(=O)c(C)n[nH]2)c1 6908754 FBFOLNBIUSCGJO-VGOFMYFVSA-N 257.297 1.536 30 40 CDEB C=C(C)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 8853097 JTDMENXJRFHCSV-UHFFFAOYSA-N 289.740 1.720 30 40 CDEB C=CCNC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9322639 NGQIUQRNQQXCIW-UHFFFAOYSA-N 290.323 1.612 30 40 CDEB N#Cc1c(N2CCC[C@@H](CC(N)=O)C2)nc2ccccn12 97082601 BXFYPFQXOQBUJO-NSHDSACASA-N 283.335 1.298 30 40 CDEB C[C@]12CN(/N=C/c3cccnc3)[C@]3(C(N)=O)C[C@H]1CC[C@]23C 35982080 HMZOQEFENQFUCH-KLJYRNMBSA-N 298.390 1.782 30 40 CDEB C=CCNC(=O)N1CCCN(C(=O)CC2CCCC2)CC1 78663300 LUYMLTCBICKRJB-UHFFFAOYSA-N 293.411 1.997 30 40 CDEB COCCn1nc(OCc2ccccc2C)c(C#N)c1N 225838041 WJJPBKATONCXKP-UHFFFAOYSA-N 286.335 1.871 30 40 CDEB O/N=C/c1ccccc1-c1nn2c(/C=N/O)nnc2s1 41127181 DXYUXRMXBPDMGO-BYDSPXIWSA-N 288.292 1.469 30 40 CDEB CC(C)[C@H]1CCCN1C(=O)CNC(=O)c1ccc(C#N)cc1 96403424 PFHVCDIZIWDKLF-OAHLLOKOSA-N 299.374 1.935 30 40 CDEB C=CCN1CC[C@@]2(CCCN(C(=O)[C@@H]3CCOC3)C2)C1=O 96224121 AYSSCRFCDIGGJP-CZUORRHYSA-N 292.379 1.050 30 40 CDEB C=CCN1CCC2(CCN(c3ncc(F)cn3)CC2)C1=O 96157786 WEWWVANOGSMKGN-UHFFFAOYSA-N 290.342 1.621 30 40 CDEB C=CCO[C@H]1CO[C@@]2(CCCN(c3nncs3)C2)C1 96223601 DPJVOWGTWLLQBS-YPMHNXCESA-N 281.381 1.869 30 40 CDEB C=CC[C@H](CC)NC(=O)N=c1ccn([C@H](C)COC)[nH]1 390835221 GVHTYUVAKDBQCD-NEPJUHHUSA-N 280.372 1.989 30 40 CDEB C=CCNC(=S)N[C@H](Cc1ccccc1)C(=O)O 5631249 IBAQHAPRWNIBPL-LLVKDONJSA-N 264.350 1.332 30 40 CDEB CC(C)(C)NC(=O)[C@H]1CCN(c2ncccc2C#N)C1 1889070217 CCLCPNLSXGUJNF-LBPRGKRZSA-N 272.352 1.694 30 40 CDEB N#Cc1ccc(CN2CCO[C@@H](C(=O)NC3CC3)C2)cc1 1889091507 DRIXMUVUEHADFQ-OAHLLOKOSA-N 285.347 1.038 30 40 CDEB N#Cc1ccnc(N2CCN(C(=O)c3ccoc3)CC2)c1 31080500 YHNWAUHAJPALOQ-UHFFFAOYSA-N 282.303 1.509 30 40 CDEB C#CCNC(=O)[C@H](C)N(C)Cc1ccc(Br)o1 30973995 HUHATUKWVLMCTA-VIFPVBQESA-N 299.168 1.612 30 40 CDEB N#CCN(CC#N)S(=O)(=O)c1ccc(Cl)cc1 29403 FETPZLCBQCVISN-UHFFFAOYSA-N 269.713 1.378 30 40 CDEB Cc1ccccc1OCC(=O)n1ncc(C#N)c1N 46438810 OHSUEOCAAMAFOS-UHFFFAOYSA-N 256.265 1.365 30 40 CDEB CCCCCCCNC(=O)C(=O)NC[C@@H]1CCCO1 100992982 PURBXEMXQLQASK-LBPRGKRZSA-N 270.373 1.368 30 40 CDEB N#Cc1ccc(NCCNC(=O)[C@H]2C[C@H]3CC[C@H]2C3)nc1 105574802 VCSPTSSTQTXSRS-UBHSHLNASA-N 284.363 1.918 30 40 CDEB N#Cc1sc(NCCN2CCOCC2)nc1Cl 20445157 MQMWNSUPPJFVED-UHFFFAOYSA-N 272.761 1.412 30 40 CDEB CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(O)cc1 106471839 XIOSDNIPAOGWMD-UKTHLTGXSA-N 255.277 1.907 30 40 CDEB CCCCNC(=O)COc1ccc(C#N)cc1OC 3374644 QANUIKNMMDPWIX-UHFFFAOYSA-N 262.309 1.862 30 40 CDEB Cc1ccc(OCCC(=O)/N=C2/NCCS2)cc1 69483108 BXEBSVRSZGEJIY-UHFFFAOYSA-N 264.350 1.983 30 40 CDEB CCOC(=O)CN(CC)C(=O)c1ccc(C#N)c(C)n1 38016671 XYZWJUAPVVAGHN-UHFFFAOYSA-N 275.308 1.287 30 40 CDEB C=CCNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3 12901807 QRWPHKCPBARNOO-UHFFFAOYSA-N 299.330 1.024 30 40 CDEB biogenic C#CCOc1ccccc1OCC(=O)NCC(F)(F)F 69617763 XDZNLECFYQCSAN-UHFFFAOYSA-N 287.237 1.756 30 40 CDEB C=CCNC(=O)COC(=O)CSc1ccccc1 7779942 GMKXYSHVUKDVIJ-UHFFFAOYSA-N 265.334 1.624 30 40 CDEB N#Cc1cccc(N2CCO[C@H](C(F)(F)F)C2)n1 71661335 NUKDLDMZINGPDE-VIFPVBQESA-N 257.215 1.721 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)C[C@@H]3C=CCC3)CC2)nc1 71820631 ACLUDUOHOIHIOA-CQSZACIVSA-N 296.374 1.958 30 40 CDEB C=C(C)CN1CCC(NC(=O)Nc2cnn(C)c2)CC1 72268177 LTYMOFUFBAFZFT-UHFFFAOYSA-N 277.372 1.582 30 40 CDEB C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N(C)CCC#N 72314808 WLIWQDWBDRFJFE-JTQLQIEISA-N 276.296 1.767 30 40 CDEB CC(=O)C1=C(C)NC(=N)N[C@@H]1c1cccc([N+](=O)[O-])c1 408731086 KKCJLBBLLSVFBO-GFCCVEGCSA-N 274.280 1.626 30 40 CDEB CC(C)(C)OC(=O)NCC#Cc1ccncc1[N+](=O)[O-] 228937741 VNDOTAVZRZIRLY-UHFFFAOYSA-N 277.280 1.866 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccoc1 96057828 WJENJYYCQBTZAE-BFHYXJOUSA-N 277.320 1.854 30 40 CDEB COC[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O 242554649 MRLMQYZJTOXQPH-BFHYXJOUSA-N 279.361 1.662 30 40 CDEB C=CCN(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 575422361 VAOALRPMBUEXEI-CQSZACIVSA-N 280.393 1.444 30 40 CDEB COC[C@@H](Cc1ccccc1)NC(=O)C(C)(C)C#N 72309316 MZUOTPJEKQNJGY-CYBMUJFWSA-N 260.337 1.910 30 40 CDEB COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C=O 169969315 RJAWLLASOPJJEA-UHFFFAOYSA-N 263.102 1.202 30 40 CDEB C#CCCCCC(=O)N(C)[C@H]1CC[S@@](=N)(=O)C1 725352435 VESNNRITOUIKEX-APPDUMDISA-N 256.371 1.457 30 40 CDEB CCOC(=O)C1CCC(CCOS(C)(=O)=O)CC1 201615394 FFCNPHCVBQRWTE-UHFFFAOYSA-N 278.370 1.722 30 40 CDEB C=CCN(C)C(=O)NCCCN1CCC[C@H](C)C1 153887180 YGNQLJARZIBKIC-ZDUSSCGKSA-N 253.390 1.936 30 40 CDEB NC(=O)c1ccc(/N=C/c2cccc(O)c2O)cc1 292494 HACRXKLLVRTKLK-LZYBPNLTSA-N 256.261 1.947 30 40 CDEB CCOC(=O)/C(C#N)=N\Nc1ccc([N+](=O)[O-])cc1 4839284 RTVRUUUUWHGNMM-UVTDQMKNSA-N 262.225 1.449 30 40 CDEB N=C(N)N/N=C(\c1ccccc1)[C@@H](O)c1ccccc1 8622420 WWAOFHSLGLQJRO-RAOBZKRQSA-N 268.320 1.607 30 40 CDEB Nc1nnc(S[C@@H]2/C(=N/O)[C@@H]3CC[C@@H]2C3)s1 100924944 KYFDZLFAMJLBDD-CIEUALHASA-N 256.356 1.841 30 40 CDEB CC(C)(C)[C@H](O)CN1CCN(CCCC#N)CC1 69628023 KMDNJPBNTKHKCH-CYBMUJFWSA-N 253.390 1.315 30 40 CDEB C#CCN(Cc1ccsc1)[C@@H]1CCS(=O)(=O)C1 92194713 OCPGSRSEWYECTL-GFCCVEGCSA-N 269.391 1.370 30 40 CDEB CN(C)C[C@@H]1CN(Cc2ccc(F)cc2C#N)CCO1 69951542 UFJQEDQTJOSQOZ-OAHLLOKOSA-N 277.343 1.460 30 40 CDEB N#C[C@@H]1C(=N)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccccc1 4945494 QYXBFOLJLVREOJ-IUCAKERBSA-N 280.291 1.027 30 40 CDEB C#CCNC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 9338490 XZIFNXKKJCKSLU-UHFFFAOYSA-N 285.347 1.354 30 40 CDEB C#CCOC(=O)[C@]12CCC(=O)N1c1ccccc1S2 95953859 LODLKUKOPRBOLI-CQSZACIVSA-N 273.313 1.792 30 40 CDEB C=CCC[C@@H](O)CN1CCCN(C(=O)C(C)C)CC1 95966204 QKWQFLPJWQJKAJ-CQSZACIVSA-N 268.401 1.504 30 40 CDEB N#CCN1CC(Br)=C(Br)C1=O 217579595 AYFQURASPWKKNU-UHFFFAOYSA-N 279.919 1.354 30 40 CDEB CCNC(=O)CCCC(=O)O[C@@H]1CCCC[C@H]1C#N 96442004 JXIVPBBMDABRGK-NWDGAFQWSA-N 266.341 1.918 30 40 CDEB Cc1ccc(S(=O)(=O)N2CCOC[C@@H]2C#N)c(F)c1 96428506 XVOKESSLERBDPL-JTQLQIEISA-N 284.312 1.047 30 40 CDEB N=C1NC(=O)/C(=N\Nc2cccc([N+](=O)[O-])c2)S1 4293287 MEUJORXXJICOQP-MDWZMJQESA-N 265.254 1.118 30 40 CDEB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC#N)C1=O 4514160 HUTUSAAVRMCTDZ-ZDUSSCGKSA-N 261.256 1.506 30 40 CDEB C=CCn1c(=O)c(C(=O)OCC)c(O)c2cccnc21 100227085 KYJPRYMNFSDIQY-UHFFFAOYSA-N 274.276 1.465 30 40 CDEB C=CCSc1sc2c(O)[nH]c(=O)nc2c1C#N 4987650 DQUPICUJXBPOQJ-UHFFFAOYSA-N 265.319 1.840 30 40 CDEB COC(=O)c1cc(C#N)c(=O)n(C[C@@H]2CCCCO2)c1 22868457 FQUMNLHCGWZXEK-LBPRGKRZSA-N 276.292 1.076 30 40 CDEB CCCCCCCNC(=O)CN1CCCNCC1 100891074 VPKOBNWHLHBVFT-UHFFFAOYSA-N 255.406 1.368 30 40 CDEB CN1C(=O)N[C@@H](c2ccccc2)C2=C1CSC2=O 1425501 WHKPMSSQLPSIIN-NSHDSACASA-N 260.318 1.910 30 40 CDEB N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21 8381362 DFDANTZDZZNOQD-SAPNQHFASA-N 251.289 1.896 30 40 CDEB CCCOc1ccc(/C=N/Nc2nnn[nH]2)cc1OC 4150951 IYYPCZAWSUKDRC-MDWZMJQESA-N 276.300 1.443 30 40 CDEB COc1ccc(-c2nnn(CCC#N)n2)cc1OC 4183747 CMYLUFPIMTWCMK-UHFFFAOYSA-N 259.269 1.271 30 40 CDEB COc1cccc(/C(C)=N/Nc2ccc3nncn3n2)c1 4935698 UNPDGFKFGXQMMB-MHWRWJLKSA-N 282.307 1.969 30 40 CDEB CCCN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 9216999 PVUUVLKKCRDISW-CQSZACIVSA-N 257.293 1.735 30 40 CDEB N#Cc1cccnc1N1CCN(c2ccccc2O)CC1 19797692 RFNWXGKMSVMLJI-UHFFFAOYSA-N 280.331 1.985 30 40 CDEB COC[C@@H](O)CNc1cc(C#N)cc([N+](=O)[O-])c1C 71910618 RCLSCHBCTIXLEX-JTQLQIEISA-N 265.269 1.194 30 40 CDEB C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N(C)CCC#N 72314809 WLIWQDWBDRFJFE-SNVBAGLBSA-N 276.296 1.767 30 40 CDEB CC[C@@H](C[C@@H](C)CO)NC(=O)COc1cccc(C#N)c1 95443446 TZEFXQLNPGYMDP-OCCSQVGLSA-N 290.363 1.850 30 40 CDEB COC(=O)CCN1CCN(c2cccc(C#N)n2)[C@@H](C)C1 89265520 NHGDBYXDIWOWQG-LBPRGKRZSA-N 288.351 1.027 30 40 CDEB N#C[C@@H]1CN(c2ccc(Br)cc2)CC1=O 72206692 UCPRGBBVTRLDQL-MRVPVSSYSA-N 265.110 1.978 30 40 CDEB C#C[C@@]1(O)CCCC[C@@H]1NCCc1ccc2c(c1)OCO2 226097619 IGQCKBRLYDNLOL-DLBZAZTESA-N 287.359 1.854 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)CO 225635946 OUNXBPCSWYILCM-BFHYXJOUSA-N 295.360 1.098 30 40 CDEB C=CCCC(=O)N1CCC(CN2CCN(C)C[C@@H]2C)CC1 85468072 TXNOZHGUFXUWQP-HNNXBMFYSA-N 293.455 1.827 30 40 CDEB C/C(=N/NC(=S)N1CCSCC1)c1ccccn1 5706412 JTVNHSIQFMOZOD-UVTDQMKNSA-N 280.422 1.729 30 40 CDEB CCCOC(=O)[C@H](S)[C@@H](S)C(=O)OCCC 5497160 DLHAHKNSMQRENV-HTQZYQBOSA-N 266.384 1.490 30 40 CDEB CCNC(=O)N1CCC[C@@H](Oc2cc(C#N)ccn2)C1 575606634 REQZWAJWFFAAKW-GFCCVEGCSA-N 274.324 1.526 30 40 CDEB C[C@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 100072390 IUJJKQHHRIGGGK-BQGCOEIASA-N 294.310 1.781 30 40 CDEB CC(C)Nc1nc(NC(C)C)nc(N(C#N)CC#N)n1 346063 WJZAILKSLPXFKQ-UHFFFAOYSA-N 274.332 1.323 30 40 CDEB C=CCNC(=O)CSc1nnc(-c2cccs2)n1C 4160945 GZEALLABJLYUCY-UHFFFAOYSA-N 294.405 1.938 30 40 CDEB N#Cc1ccc(C[n+]2cccc(C(N)=O)c2)c(F)c1 32869537 WJVUURVXPVEROP-UHFFFAOYSA-O 256.260 1.132 30 40 CDEB C=C(C)CNC(=S)NNS(=O)(=O)c1ccc(C)cc1 6923515 UCWDYFFBUXJEGJ-UHFFFAOYSA-N 299.421 1.229 30 40 CDEB N#Cc1ccc(OCCN2C(=O)NC3(CCCC3)C2=O)cc1 23473015 JKOYANQIGQDBOT-UHFFFAOYSA-N 299.330 1.802 30 40 CDEB CCOC(=O)CSc1c(C#N)c(C(F)(F)F)nn1C 3116840 HSASJFFTBYBWIP-UHFFFAOYSA-N 293.270 1.966 30 40 CDEB CC(=O)c1cc(Cl)ccc1OCC(=O)NCCC#N 55454094 WUKINDWMZIJSSL-UHFFFAOYSA-N 280.711 1.951 30 40 CDEB C=CCn1cc(C(=O)NC(C)(C)C(N)=O)c2ccccc21 57436607 HUYTZBWNGWRZPY-UHFFFAOYSA-N 285.347 1.821 30 40 CDEB C=CCN1CC2=C(C1=O)[C@H](c1cccs1)NC(=O)N2C 35590346 HDKMDIGCCZMBOR-LBPRGKRZSA-N 289.360 1.727 30 40 CDEB COCCOc1ccc(CNc2ncccc2C#N)cn1 44976368 IEYBWLIAWRDKQA-UHFFFAOYSA-N 284.319 1.986 30 40 CDEB N/C(=N\OCc1cccc(Cl)c1)c1nonc1N 4103668 YRHQYBDWTSHPSJ-UHFFFAOYSA-N 267.676 1.142 30 40 CDEB CCn1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cn1 6490315 HVARPEDKDVHUNR-LBPRGKRZSA-N 272.312 1.372 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc3c(c2)OCO3)C1=O 409149028 WBGGHYJSGXSKIA-UXBLZVDNSA-N 272.260 1.494 30 40 CDEB C/N=C(/NC[C@H]1CN(CC(C)C)CCO1)N1CCCC1 71799777 VBSKXMCCCLQBCH-AWEZNQCLSA-N 282.432 1.014 30 40 CDEB CC#CCCN1C(=O)C(=O)N([C@@H](C)c2ccccc2)C1=O 97142122 FISWKVMUXGOCHZ-LBPRGKRZSA-N 284.315 1.952 30 40 CDEB CCC(CC)(CN)NS(=O)(=O)c1ccc(C#N)cc1C 95432068 ABVJOSBGBKJWAO-UHFFFAOYSA-N 295.408 1.663 30 40 CDEB CCN(CC)S(=O)(=O)c1ccc(=O)n(CCCC#N)c1 31645948 NCGMBODSQCGZDR-UHFFFAOYSA-N 297.380 1.183 30 40 CDEB C=CCNC(=O)[C@H](C)Oc1nn(C)c2ccccc12 227154081 PNGNAOPBJTUCIS-JTQLQIEISA-N 259.309 1.643 30 40 CDEB Cc1ccnc(N=C(O)[C@@H]2CCc3nnn(C)c3C2)n1 329615899 LFEQMIAZGPDJJE-SECBINFHSA-N 272.312 1.307 30 40 CDEB CC(=O)Nc1cccc(Cn2cnc(C#N)c2C#N)c1 97235155 MOFUAGYQHFCGGB-UHFFFAOYSA-N 265.276 1.633 30 40 CDEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc(F)cc1 96524530 HMXVTSZMMPSGLG-KXVPCBDSSA-N 259.302 1.827 30 40 CDEB CCn1cc(C#N)c(=O)n(Cc2nc3ccccc3o2)c1=O 44965996 KGJUWBXZUSDXBT-UHFFFAOYSA-N 296.286 1.091 30 40 CDEB COCCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2 71900175 KSMJRFVCFGECIM-UHFFFAOYSA-N 290.319 1.741 30 40 CDEB COc1ccc(/C=N/NC(=S)S)cc1OC 114480 OSRKIWIYPVMRMZ-IZZDOVSWSA-N 256.352 1.842 30 40 CDEB CCOc1cc(/C=N/O)cc(Cl)c1OCC(N)=O 5953423 YGDSDYQYWRRCIS-LHHJGKSTSA-N 272.688 1.411 30 40 CDEB CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(N)=S 16940774 SZDBNHGPMCOCDH-SLCPPWGYSA-N 263.322 1.638 30 40 CDEB C#CCNC(=O)[C@@H]1CCCN(c2ccc(Cl)nn2)C1 40513693 GVYLSALSYIYVBN-SNVBAGLBSA-N 278.743 1.096 30 40 CDEB CCN(CC)c1ccc(/C=N/n2cnnc2)c(O)c1 62061 JOGXHFBLKJJOPH-LZYBPNLTSA-N 259.313 1.712 30 40 CDEB Cc1ccc([N+](=O)[O-])cc1N/N=C1\N[C@@H](C)COC1=O 75580 UJILHXKHPVVVAD-QMMMGPOBSA-N 278.268 1.164 30 40 CDEB CC(NCCN(C)C)=C1C(=O)c2ccccc2C1=O 100936895 YAQCNMPAIWGNMF-UHFFFAOYSA-N 258.321 1.491 30 40 CDEB Cc1noc(C)c1CN(C)CC(=O)N[C@@](C)(C#N)C(C)C 46060575 MRJFRJHEWPUNKO-HNNXBMFYSA-N 292.383 1.778 30 40 CDEB C[C@](C#N)(NC(=O)Cn1c(=O)oc2ccccc21)C1CC1 32910474 HFGOILBSPNVLFA-OAHLLOKOSA-N 285.303 1.403 30 40 CDEB CCCc1nc(C#N)c(N2CCC(C(N)=O)CC2)o1 26458851 UWPNCOBLGKKPDK-UHFFFAOYSA-N 262.313 1.200 30 40 CDEB C=CCOc1c(/C=N/NC(N)=S)cccc1OC 2194150 SRJIDTXMAACJEU-RIYZIHGNSA-N 265.338 1.427 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCn2cccc2[C@@H]1C 28963266 HMGLZPFZZXLAST-BBRMVZONSA-N 288.395 1.919 30 40 CDEB N#Cc1csc([C@@H]2NC(=O)c3cccnc3N2)c1 95406876 WZUYAJOGVBZIOE-NSHDSACASA-N 256.290 1.869 30 40 CDEB C=CCn1c(SCCc2c(C)noc2C)n[nH]c1=O 89529243 LCQAEAXDGAOPIB-UHFFFAOYSA-N 280.353 1.697 30 40 CDEB C=CCNC(=O)c1nn(CC)cc1Br 28234298 KPNNXOWSFIUISY-UHFFFAOYSA-N 258.119 1.581 30 40 CDEB N#Cc1ccc(-c2nc(CN3CCCC3=O)no2)cc1 72329956 QZRJDOIAHDSEEY-UHFFFAOYSA-N 268.276 1.731 30 40 CDEB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)O)cc1 218359287 GBHQJIHZKYEXJH-OBJOEFQTSA-N 293.344 1.354 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(C)cc1 218586923 VTMKVEAUVVJMLN-RWMBFGLXSA-N 252.335 1.711 30 40 CDEB CN(/C(N)=N/Cc1ccnc(OCC(F)F)c1)C1CC1 181484854 RYPVTEKCEQAJGJ-UHFFFAOYSA-N 284.310 1.634 30 40 CDEB C[C@@H](CC#N)N1CCN(C(=O)OC(C)(C)C)CC1 62153036 DCXZPAFBSUNGRR-NSHDSACASA-N 253.346 1.841 30 40 CDEB C[C@H]1CN(CC(=O)Nc2sccc2C#N)C[C@@H](C)O1 13165368 JWJHVRLALUGUFI-AOOOYVTPSA-N 279.365 1.667 30 40 CDEB COc1ccccc1-n1nnnc1S[C@@H](C)C#N 32910374 BYKYOUNPFQAEJJ-QMMMGPOBSA-N 261.310 1.675 30 40 CDEB N#CCCn1nc(SC2CCCCC2)c(=O)[nH]c1=O 1584618 YJJRRLYMARDKAK-UHFFFAOYSA-N 280.353 1.270 30 40 CDEB C=CCNC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2944550 UUSNTIGQBXXETA-VXGBXAGGSA-N 289.404 1.328 30 40 CDEB C#CCNC(=O)[C@H](C#N)C(=O)CCc1cc(F)ccc1F 103633320 DCISSVKQVUGFSM-GFCCVEGCSA-N 290.269 1.356 30 40 CDEB Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC[C@H](C)C#N 54157767 OJOCWRNCWYRBSH-MRVPVSSYSA-N 283.309 1.341 30 40 CDEB NS(=O)(=O)c1ccc(/N=C\c2ccccc2O)cc1 100608006 ZXZQKHBNVGUISZ-DHDCSXOGSA-N 276.317 1.790 30 40 CDEB Oc1c(Cl)cc(/C=N/Nc2nnn[nH]2)cc1Cl 100949466 VOOFZGBSPCBRAT-QDEBKDIKSA-N 273.083 1.658 30 40 CDEB N#Cc1ccc(NC(=O)NC[C@@H](O)COCC2CC2)cc1 58193390 WDZNVJGEWXFANU-CQSZACIVSA-N 289.335 1.467 30 40 CDEB COC[C@]1(C)NC(=O)N(Cc2ccccc2C#N)C1=O 58345402 OHHSQILUSSOUII-AWEZNQCLSA-N 273.292 1.015 30 40 CDEB C[C@H]1c2ccsc2CCN1CC(=O)NCCC#N 12784174 MUZOFBZHWDKTKZ-JTQLQIEISA-N 263.366 1.697 30 40 CDEB O=C(O)/C(=N/Nc1ccc(F)cc1F)C(=O)C(F)(F)F 4060328 ZDNWWTAMRIFTDU-REZTVBANSA-N 296.151 1.949 30 40 CDEB CC[C@@H](O)CN1CCN(C(=O)c2ccc(C#N)cc2)CC1 69818540 IPCSMCKVJGURNI-OAHLLOKOSA-N 287.363 1.087 30 40 CDEB O=S(=O)(N/N=C1/CCn2cccc21)c1ccccc1 95348713 RRRSTLAGPBJTGO-OWBHPGMISA-N 275.333 1.574 30 40 CDEB CC[C@H](O)CCNC(=O)NCc1cccc(C#N)c1 95418917 BICFZGLEKVWURV-ZDUSSCGKSA-N 261.325 1.518 30 40 CDEB C/N=C(/NC[C@H](C)COCc1ccccc1)N(C)C 95975407 QWWBTCQRCRSFKN-ZDUSSCGKSA-N 263.385 1.976 30 40 CDEB COC(=O)c1cccc(CN2CCC[C@H]2CO)c1C#N 89406962 AGGVHUGAWUMIFT-LBPRGKRZSA-N 274.320 1.302 30 40 CDEB COC(=O)CN(C(=O)C#Cc1ccccc1)C1CCCC1 89400846 OUQJAKYNKRAKEL-UHFFFAOYSA-N 285.343 1.982 30 40 CDEB N#Cc1nccnc1NC[C@H]1CC(=O)Nc2ccccc21 75094707 KVNUYWIZKLADIR-SNVBAGLBSA-N 279.303 1.886 30 40 CDEB Cc1cc(C#N)ccc1S(=O)(=O)Nc1cn[nH]c1 89591321 FMSXFXLEPKRCMH-UHFFFAOYSA-N 262.294 1.391 30 40 CDEB CCN1CCN([C@@H](C)CNc2oc(C)nc2C#N)CC1 72238466 ISLLTVPSKHJTCF-NSHDSACASA-N 277.372 1.293 30 40 CDEB CCOCCOc1c(N)cc(C#N)n1CCOCC 225876756 VXVLEMVATPIYES-UHFFFAOYSA-N 267.329 1.394 30 40 CDEB CS(=O)(=O)c1cccc(OCCN(CC#N)C2CC2)c1 96414838 GWVUVWJEPVYUSH-UHFFFAOYSA-N 294.376 1.457 30 40 CDEB CCCCn1cc(C#Cc2cnn(C)c2)c(C(=O)O)n1 96525715 AFRHEYMQHYMUDP-UHFFFAOYSA-N 272.308 1.515 30 40 CDEB C#CC[C@H](Nc1ccnc(Cc2ccccc2)n1)C(N)=O 97379195 FOZXKSIQVXKDTI-ZDUSSCGKSA-N 280.331 1.357 30 40 CDEB CCOCCN1CCN(c2ncccc2C#N)C[C@@H]1CC 69698085 KESHMOIGDKUQTI-HNNXBMFYSA-N 288.395 1.890 30 40 CDEB C/C(CC(=O)Nc1ccc(Cl)cc1)=N/NC(N)=S 17211484 TZGCKCLIFHSVBW-CHHVJCJISA-N 284.772 1.878 30 40 CDEB C[C@H]1CN(C(=O)CN(C)c2ccc(C#N)cn2)C[C@H](C)O1 50024505 WPGSNKLHVRPHLQ-RYUDHWBXSA-N 288.351 1.025 30 40 CDEB CC[C@@H](C)N/C=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100745542 FPUOGILGTOHOJU-FCBSZJSJSA-N 281.352 1.616 30 40 CDEB N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C1CCc1ccccc1 1573093 REAMZLVQEFHINY-CHWSQXEVSA-N 267.288 1.171 30 40 CDEB O=[S@@]1OC[C@@H](COc2ccc(Br)cc2)O1 6221801 ISUBASKMPFSHFW-PSLIRLAXSA-N 293.138 1.822 30 40 CDEB Cc1cc(C)c(NC(=O)/C=N/O[C@H](C)C(N)=O)c(Cl)c1 32825128 YAZHMVCJYNPKID-JPEBENEDSA-N 297.742 1.772 30 40 CDEB C#CCNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 57511166 FEIPGEWWXXMYGI-UHFFFAOYSA-N 271.725 1.107 30 40 CDEB Cc1ccc(C#N)c(N2CCN(C[C@H]3CCOC3)CC2)n1 179792572 GGGHXAWKXUWZPT-CQSZACIVSA-N 286.379 1.420 30 40 CDEB CC(C)Cn1cc[nH]/c1=N\C(=O)COc1ccc(C#N)cc1 58423457 NFFNKNCBZIAFQF-UHFFFAOYSA-N 298.346 1.850 30 40 CDEB C#Cc1cccc(NC(=O)[C@H]2CCCN2C(C)=O)c1 12894582 VQCVFBZQYFIJRM-CQSZACIVSA-N 256.305 1.617 30 40 CDEB COc1cccc([C@@H](C#N)NC(=O)[C@H](C)OC)c1OC 69658521 IJJROLBMNMKURP-GXSJLCMTSA-N 278.308 1.420 30 40 CDEB CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)S(C)(=O)=O 6182974 GKDBUDMWWVZKFY-FLIBITNWSA-N 287.768 1.970 30 40 CDEB COc1ccccc1/C(N)=N/OCCC(C)(C)O 75105139 RDBQIWJUYBZYRH-UHFFFAOYSA-N 252.314 1.493 30 40 CDEB COc1ccc(-c2nnsc2C(=O)OCC#N)cc1 223839544 BROFYAQHGXFJCO-UHFFFAOYSA-N 275.289 1.894 30 40 CDEB C=CCNC(=O)CN(CC)Cc1ccccc1[N+](=O)[O-] 40087771 VFQCOJAOHMTGER-UHFFFAOYSA-N 277.324 1.719 30 40 CDEB N#CCC(=O)N1CCC[C@]2(CCCN2Cc2ccncc2)C1 96071497 UZDKBTGSUSWTLW-KRWDZBQOSA-N 298.390 1.952 30 40 CDEB CN(C)c1ncnc2c1CN(Cc1ccccc1C#N)CC2 97202529 SMQOSJWIGCPEPG-UHFFFAOYSA-N 293.374 1.973 30 40 CDEB COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1ccc(C#N)cc1 247823024 IRRLJCBWMXIOAC-BYNSBNAKSA-N 298.342 1.876 30 40 CDEB CCN(CC#N)C(=O)[C@H]1Oc2ccccc2O[C@@H]1C 68915865 UNARPFROEXBLTJ-MFKMUULPSA-N 260.293 1.587 30 40 CDEB CCCOc1ncccc1C/N=C(/N)N[C@@H](C)COC 72272525 ZOGAALLSHQOGBA-NSHDSACASA-N 280.372 1.310 30 40 CDEB N#Cc1ccc(CN2CCn3ccnc3C2)c(F)c1 97201296 JRUKBROMSLJGDT-UHFFFAOYSA-N 256.284 1.910 30 40 CDEB C=CCn1ccn(-c2ccc(OC)cc2)c(=O)c1=O 2086954067 IHSILURRYHZEMH-UHFFFAOYSA-N 258.277 1.194 30 40 CDEB C=CCNC(=O)NCC[S@](=O)c1ccccc1F 70039535 QLJRSPYOKOLMND-GOSISDBHSA-N 270.329 1.419 30 40 CDEB Cc1ccc(S(=O)(=O)N(C)CCCC#N)cc1 1656262 GWIIQHJRSIBOEK-UHFFFAOYSA-N 252.339 1.919 30 40 CDEB COc1ccc(/C=N/OCC(=O)NCC(C)C)c(OC)c1 2648081 XJXIZUPOUZFHKC-RQZCQDPDSA-N 294.351 1.827 30 40 CDEB CC1(C)CC(=O)C=C(N[C@@H]2CCS(=O)(=O)C2)C1 102440103 NLIJRJHDIKDEKB-SECBINFHSA-N 257.355 1.036 30 40 CDEB COc1ccccc1OCC(=O)n1ncc(C#N)c1N 46438793 LLBXHDUWVKFPOD-UHFFFAOYSA-N 272.264 1.065 30 40 CDEB O=C1Nc2nonc2N/C1=C\C(=O)c1ccccc1 100614827 HDMSZOYXTLZJGS-VURMDHGXSA-N 256.221 1.200 30 40 CDEB N/C(CCn1nc2c(c1C(F)(F)F)CCC2)=N/O 12394800 OEPPSHKZTKKGNQ-UHFFFAOYSA-N 262.235 1.527 30 40 CDEB O=C1CCCC2=C1[C@@H](c1cccc(O)c1)n1nnnc1N2 12348889 ZIOVMJAPMSONHR-CYBMUJFWSA-N 283.291 1.401 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1c(Cl)c2ccccc2n1C 103508219 IYMDTSRHLYCVFX-SECBINFHSA-N 289.722 1.900 30 40 CDEB COc1ccc([C@H]2N(C=O)C[C@@]34CC(=O)C=C[C@]23C4)cc1O 104132107 VPBCOANKAOMTIB-IKGGRYGDSA-N 299.326 1.819 30 40 CDEB CN(Cc1cnn(C)c1)C(=O)COc1ccc(C#N)cc1 24471410 MXRPEURPHJWAIY-UHFFFAOYSA-N 284.319 1.329 30 40 CDEB C#CCNC(=O)CN(C)Cc1ccc(F)cc1F 25052685 PTIPAWIGIZOFIZ-UHFFFAOYSA-N 252.264 1.146 30 40 CDEB N#Cc1cccc(NC(=O)COC(=O)c2ccccn2)c1 3253958 HMPJREHBELEGDH-UHFFFAOYSA-N 281.271 1.749 30 40 CDEB CCOC(=O)[C@@]1(C)O[C@@H]1c1ccc2c(c1)OCO2 1733591 BRILFEZHPXQINW-YPMHNXCESA-N 250.250 1.808 30 40 CDEB in-vitro N#Cc1ncn(Cc2csc(-c3ccccn3)n2)n1 10803236 WIQMDMZRUJUOSK-UHFFFAOYSA-N 268.305 1.717 30 40 CDEB Cc1n[nH]c(N/N=C/c2ccccc2Cl)nc1=O 3901977 RJADAQKCHSOGND-AWNIVKPZSA-N 263.688 1.573 30 40 CDEB N#Cc1c(F)ccc([N+](=O)[O-])c1N1CCOCC1 4272208 YOWLAWDSFKQBSL-UHFFFAOYSA-N 251.217 1.442 30 40 CDEB C=CCNC(=N)SCc1nc2ccccc2c(=O)[nH]1 5129855 DDQJKXKSXMYPGK-UHFFFAOYSA-N 274.349 1.867 30 40 CDEB N#CCN1CCN([C@@H]2CCCN(c3ccccc3)C2=O)CC1 72517308 CEMDKFVLQPTDEX-MRXNPFEDSA-N 298.390 1.323 30 40 CDEB O=C1CN(C(=O)C#Cc2ccccc2)[C@@H]2CCCC[C@H]2N1 89821597 PENKIVHWHVAVJW-HUUCEWRRSA-N 282.343 1.308 30 40 CDEB N#CCC[C@@H](C#N)CN1CCO[C@H](c2nccs2)C1 97200150 QJSYXFVKGZHUOL-RYUDHWBXSA-N 276.365 1.960 30 40 CDEB C[C@H](O)CN1CCC(CN(C)c2ncccc2C#N)CC1 69658786 VAARMIIIOQBBPA-ZDUSSCGKSA-N 288.395 1.482 30 40 CDEB CC1(C)OB(c2ccc3c(c2F)CC(=O)N3)OC1(C)C 575447699 JIOMDHGDXSEYHT-UHFFFAOYSA-N 277.104 1.620 30 40 CDEB C=CCNC(=O)C(=O)c1c(C)n(C)c2ccccc12 4062479 PWCFOZFIGMSZEH-UHFFFAOYSA-N 256.305 1.972 30 40 CDEB N#Cc1c(N)nc2c(c1N)[C@H](c1ccccc1)CO2 20387874 HOCWEQONAMAMKU-JTQLQIEISA-N 252.277 1.642 30 40 CDEB Cc1cc(O)c(C(=O)/C=C/c2ccnn2C)c(=O)o1 20607141 XVYPMECFVSSCQL-ONEGZZNKSA-N 260.249 1.283 30 40 CDEB S=C(NCc1ccco1)N/N=C/c1ccncc1 72995 OKOBPJTYUCLJFY-OVCLIPMQSA-N 260.322 1.673 30 40 CDEB CCOC(=O)c1sc(NC(=O)COC)c(C#N)c1C 148286 ZPWCRHGTLMYOMY-UHFFFAOYSA-N 282.321 1.690 30 40 CDEB Cc1nc(C(=O)N2CCC[C@H]2Cn2cccn2)ccc1C#N 69701344 HRSALDRTZKDESJ-AWEZNQCLSA-N 295.346 1.763 30 40 CDEB N#CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1 69483886 VNTRVDSGTFQMPU-UHFFFAOYSA-N 284.319 1.698 30 40 CDEB CCNc1nc2ccccc2nc1[C@H](C#N)C(=O)OC 12567807 UCLHAWPIKYBNES-VIFPVBQESA-N 270.292 1.842 30 40 CDEB CC(C)N(CCC#N)S(=O)(=O)c1ccccc1[N+](=O)[O-] 2464605 DARHOTOXJCIPCL-UHFFFAOYSA-N 297.336 1.908 30 40 CDEB O=c1nc(N/N=C/c2c(O)ccc3ccccc23)cn[nH]1 3945038 UNRQLOAKTWNGKR-VIZOYTHASA-N 281.275 1.470 30 40 CDEB N#Cc1ccccc1OCC(=O)N[C@@H]1CCc2nccn2C1 65474368 RQILQCDYUYICRE-CYBMUJFWSA-N 296.330 1.265 30 40 CDEB COC(=O)[C@]1(C#N)[C@@H](C(=O)c2ccccc2)C1(C#N)C#N 96336118 ITNDKBJAWXCAIC-WFASDCNBSA-N 279.255 1.216 30 40 CDEB C[C@H](C#N)CN(C)CC(=O)N1CCC(c2ccccc2)=N1 71824953 UQSCXTVQUUJFKA-CYBMUJFWSA-N 284.363 1.714 30 40 CDEB CCc1nnc(N(C)Cc2cnccn2)c(C#N)c1CC 95412059 AIEWOVKRODDXFF-UHFFFAOYSA-N 282.351 1.899 30 40 CDEB C#CCNC(=O)NC[C@H](C)Oc1ccccc1F 78933128 IDBBFJRJACRJHK-JTQLQIEISA-N 250.273 1.525 30 40 CDEB CNC(=O)[C@H](C)CN(C)C(=O)Nc1ccc(CC#N)cc1 75092536 JDXRHPZKHLXZFJ-LLVKDONJSA-N 288.351 1.598 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(F)cc1 218651531 YBBDUTHAQPKKSK-SDDRHHMPSA-N 256.298 1.541 30 40 CDEB C#Cc1cccc(NC(=O)N[C@H](CCO)CSC)c1 77673838 NNHFPNMVCPIAMW-CYBMUJFWSA-N 278.377 1.903 30 40 CDEB Cc1ccn(CC(=O)N2CCC[C@@H](C)C2)c(=O)c1C#N 97375718 DQBFMLHNQZYNSP-LLVKDONJSA-N 273.336 1.287 30 40 CDEB C=C(C)CN1CCCC[C@@H]1CCNS(C)(=O)=O 52134012 IZBJERREOUSXDD-GFCCVEGCSA-N 260.403 1.356 30 40 CDEB CN(C)c1ccc(/C=N/CCN2CCOCC2)cc1 2684165 ZGNYIUXHDJVHHB-DTQAZKPQSA-N 261.369 1.504 30 40 CDEB COc1ccc(/C=N/N2CCOCC2)cc1OC 5514145 FJZRURSRMWZWTF-GXDHUFHOSA-N 250.298 1.370 30 40 CDEB CC#CCn1ccn(-c2ccc(F)c(F)c2)c(=O)c1=O 1888876458 RBEKZPZEUWHMLR-UHFFFAOYSA-N 276.242 1.301 30 40 CDEB N#CCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1 29536047 PBEATINQWQMHIN-CQSZACIVSA-N 273.336 1.090 30 40 CDEB C=CCO[C@H]1C[C@H]2CN(C(=O)C3CC(C)C3)CCN2C1 1565549705 ZZLGOPPLHAFQMN-WUCCLRPBSA-N 278.396 1.520 30 40 CDEB CC1=NNC(=O)[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N 100708631 OINSUTCUVVLCIM-STQMWFEESA-N 297.274 1.464 30 40 CDEB COc1ccc(/C=N/n2c(SC)nnc(C)c2=O)cc1 353218 JPBSYOGFHACJQZ-RIYZIHGNSA-N 290.348 1.559 30 40 CDEB CN(C)c1ncccc1CNC(=O)c1cccc(C#N)c1 32685758 RVKGBZWVDJKLRC-UHFFFAOYSA-N 280.331 1.949 30 40 CDEB COC(=O)C[C@H]1C=C[C@@H](OC)[C@]2(C)C(=O)C=C(C)C(=O)[C@@H]12 8652644 DEIUXVUBWRMALS-AEKOTVAKSA-N 292.331 1.471 30 40 CDEB C#CCNC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 22761289 HEMZEOZUSMZZLA-CQSZACIVSA-N 292.338 1.942 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCCCC1 23220003 OIJISVGYKDZREA-JSGCOSHPSA-N 251.374 1.915 30 40 CDEB C[C@H](O)CN1CCN(Cc2cc(C#N)ccc2F)C[C@H]1C 106840914 WZVATMDGTVDCRL-OLZOCXBDSA-N 291.370 1.584 30 40 CDEB CN1CCCc2cc([C@H](C#N)N3CCOCC3)ccc21 34936175 WVMQBIGLXPTDQM-INIZCTEOSA-N 271.364 1.966 30 40 CDEB COC(=O)[C@@H](C=O)c1ccccc1Br 59182898 JNOIAVAGOKEKKQ-QMMMGPOBSA-N 257.083 1.905 30 40 CDEB N#C/C(=N\Nc1ccccc1)C(=O)NC[C@@H]1CCCO1 26687830 HIMNUHHEKZWLDD-DHPZXVACSA-N 272.308 1.273 30 40 CDEB Cc1cc(N2CCN(CC#N)CC2)nc(C(C)C)n1 27544920 BZTILWPGMPERDG-UHFFFAOYSA-N 259.357 1.554 30 40 CDEB N#CCOC(=O)Cc1cc(Cl)c2c(c1)OCCO2 12960222 GFYDXBQQDJPGPL-UHFFFAOYSA-N 267.668 1.720 30 40 CDEB CO/N=C/Nc1nc2nccc(-c3cccs3)n2n1 4041498 DKEHEAMTDBCHOA-UHFFFAOYSA-N 274.309 1.854 30 40 CDEB Cn1ccnc1SCC(=O)NC1(C#N)CCCCC1 6370033 GZJYWRBDWKDTJZ-UHFFFAOYSA-N 278.381 1.855 30 40 CDEB CN(/C(S)=N/C1=CCS(=O)(=O)C1)C1CCCCC1 8690136 RYJYEOJHMSTHSG-UHFFFAOYSA-N 288.438 1.849 30 40 CDEB C=CCN(CC(N)=O)S(=O)(=O)c1ccc(Cl)cc1 8878600 KFVYKTBUOGRERS-UHFFFAOYSA-N 288.756 1.002 30 40 CDEB Cc1nc(CN2CCC[C@@H](N(C)[C@@H](C)CC#N)C2)no1 72234578 YWZPRCLYQCRAFK-WCQYABFASA-N 277.372 1.576 30 40 CDEB C[C@H](O)CN(C)S(=O)(=O)c1ccc(C#N)cc1Cl 96005682 OXIYEKWDRUDHGZ-QMMMGPOBSA-N 288.756 1.213 30 40 CDEB C#CCN(C(=O)c1sccc1C)[C@H]1CCS(=O)(=O)C1 97159665 SQOROSPRPHJSNN-NSHDSACASA-N 297.401 1.319 30 40 CDEB C=CCOC1CCN(C(=O)Cn2ccccc2=O)CC1 84638171 HVJUCNGGFDJVOK-UHFFFAOYSA-N 276.336 1.042 30 40 CDEB C#CCOCCC(=O)NC1(c2cccc(C#N)c2)CC1 95440015 ZXXWMYVSOILDKD-UHFFFAOYSA-N 268.316 1.703 30 40 CDEB CCCCNC(=O)[C@H](C#N)c1nc(C(=O)OCC)cs1 95443921 SYRSQFUKBILFKN-VIFPVBQESA-N 295.364 1.843 30 40 CDEB C[C@@H](C#N)CNC(=O)C(=O)NCCCc1ccccc1 79049900 XICYFINDMSMZAC-LBPRGKRZSA-N 273.336 1.011 30 40 CDEB Cc1[nH]c(=Nc2cnn(C(C)(C)C(=O)O)c2)ccc1C#N 595979307 SDDDTWRKDOZSCE-UHFFFAOYSA-N 285.307 1.443 30 40 CDEB N/C(=N/Cc1ccco1)NCCOc1ccccc1 58245859 AWYKZQFDBZESQV-UHFFFAOYSA-N 259.309 1.763 30 40 CDEB CCOC(=O)/C(=C/Nc1cc[nH]n1)C(=O)C(F)(F)F 100205940 RZPWMAVMWJHSGK-AATRIKPKSA-N 277.202 1.400 30 40 CDEB COc1ccc(C(=O)/C=C/[n+]2ccccc2N)cc1 5916780 RZFUAADOVUDMHH-PKNBQFBNSA-O 255.297 1.919 30 40 CDEB O=C1C=CC(=NOS(=O)(=O)c2cccs2)C=C1 5544943 VHGJTZWKHYMIMS-UHFFFAOYSA-N 269.303 1.505 30 40 CDEB CC(C)c1ccc([C@@H]2NC(=S)NC(=O)[C@H]2C#N)cc1 17124966 HDJQVXQFMHSCQJ-RYUDHWBXSA-N 273.361 1.995 30 40 CDEB CC(C)(C)NC(=O)[C@H]1CCN(c2cccnc2C#N)C1 1888846779 NXWRMAPBEKJDSY-NSHDSACASA-N 272.352 1.694 30 40 CDEB N#Cc1ccnc(N2C[C@@H]3CCCC[C@@]3(CO)C2)c1 2086856812 OVSLYSXJIMHWDX-ZFWWWQNUSA-N 257.337 1.942 30 40 CDEB C=C(COc1ccc([N+](=O)[O-])cc1OC)C(=O)O 70380819 RDYQCRVERYHEPB-UHFFFAOYSA-N 253.210 1.623 30 40 CDEB CCOC(=O)c1nnn(/N=C/c2ccc(OC)cc2)c1O 101392354 SFHQTMAXVGLRSR-RIYZIHGNSA-N 290.279 1.051 30 40 CDEB Cc1ncc2c(n1)CN(c1ccc(C#N)cn1)CC2 69521634 BOGHZYXEMUFQDH-UHFFFAOYSA-N 251.293 1.614 30 40 CDEB N#Cc1ncn(CC(=O)c2ccc3c(c2)CCCC(=O)N3)n1 32329569 WCQPUEDUQGFTLW-UHFFFAOYSA-N 295.302 1.307 30 40 CDEB CC1CC(NC(=O)C#Cc2ccc3c(c2)OCO3)C1 104280934 WHWDMYMZHAJCBU-UHFFFAOYSA-N 257.289 1.682 30 40 CDEB COC1=C(N=[N+]=[N-])C(=O)C(OC)=C(N=[N+]=[N-])C1=O 104087689 HIEOOELYHRNYSJ-UHFFFAOYSA-N 250.174 1.475 30 40 CDEB Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(C#N)cc1 1429825 WDJCBBVVSXRVOF-UHFFFAOYSA-N 285.263 1.610 30 40 CDEB C=C(C)COC(=O)c1cc(S(N)(=O)=O)ccc1OC 12798304 BFLBUVMJGLOWPU-UHFFFAOYSA-N 285.321 1.076 30 40 CDEB CCN1CC(=O)C(c2nc3ccccc3s2)=C1N 3425385 VSVXJDVYYDNZBE-UHFFFAOYSA-N 259.334 1.828 30 40 CDEB COc1ccnc(N2CCN(c3ncccc3C#N)CC2)n1 14018415 YTZWIQXRYQYKFS-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB N#Cc1c[nH]c(C(=O)N[C@H]2CN(c3ccccc3)C2=O)c1 97083452 SHEKBTSCXWGPDR-ZDUSSCGKSA-N 280.287 1.032 30 40 CDEB C=CCS(=O)(=O)/N=C(\O)c1cnn(CC(C)C)c1 97081479 BIFIYMRXHZWAPJ-UHFFFAOYSA-N 271.342 1.360 30 40 CDEB C=CCCC(=O)N1CCC(Nc2cccnn2)CC1 71863485 RXSXSHZMHOBMKC-UHFFFAOYSA-N 260.341 1.846 30 40 CDEB C#CCCCCC(=O)N1CCNC(=O)[C@@H]1CC(C)C 189098916 KKASGFWZQIWRLJ-ZDUSSCGKSA-N 264.369 1.553 30 40 CDEB CN(CCn1c(N)nc(C#N)c1C#N)c1ccccc1 96494612 WXBIPVJAYGIMAA-UHFFFAOYSA-N 266.308 1.345 30 40 CDEB Cc1cc(C)cc(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1 96404661 NRPURHBRXOBDHH-AATRIKPKSA-N 298.342 1.597 30 40 CDEB CN(C)C(=NC[C@@H](Cc1ccccc1)N(C)C)N(C)C 252510206 ZDVNBHCTGPQLKY-OAHLLOKOSA-N 276.428 1.639 30 40 CDEB CC(=O)NC[C@H]1CCCN(C(=O)C2(C#N)CCCC2)C1 67364404 OTVUPZCTEGAJAZ-CYBMUJFWSA-N 277.368 1.445 30 40 CDEB C=C[C@H](C)[C@@H](NC(=O)c1ccn2cncc2c1)C(=O)OC 95459602 DFEPIHCNORDRDP-GXFFZTMASA-N 287.319 1.428 30 40 CDEB CCN(CC#N)S(=O)(=O)c1ccc(C#N)cc1Cl 96001945 NVIQFBXBJHBJLE-UHFFFAOYSA-N 283.740 1.746 30 40 CDEB C=C(C)[C@H](O)[C@@H](O)c1c(OC)ccc2ccc(=O)oc12 1649873 DKEANOQWICTXTP-KBPBESRZSA-N 276.288 1.772 30 40 CDEB biogenic,in-vitro CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(C#N)cc2)C(=O)O1 23624384 SQBLVFGEEVSTPI-LQYUOIDQSA-N 281.267 1.786 30 40 CDEB C=C(C)CN(C)[C@H](C)c1ccc(S(N)(=O)=O)cc1 50274668 DWTPUTMCLCIJQF-LLVKDONJSA-N 268.382 1.903 30 40 CDEB O=S(=O)(/N=C/c1cccnc1)c1cccs1 141312 LSTKBFLZQZKPKO-XYOKQWHBSA-N 252.320 1.951 30 40 CDEB COc1ccc(C(=O)C[n+]2ccccc2)c(OC)c1 1665757 GXUIBZAYICWICT-UHFFFAOYSA-N 258.297 1.874 30 40 CDEB Cc1cc(N2CCN(C)CC2)nc(SC[C@H]2CO2)n1 6189375 UBZMDNPKIGRJNP-LLVKDONJSA-N 280.397 1.028 30 40 CDEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1 8299982 JWUROQDDJCRCGY-RWMBFGLXSA-N 260.337 1.906 30 40 CDEB biogenic,in-vitro C=CCNC(=O)c1ccc(NCCCCOC)nc1 75610860 HGQRIZFGENMOKF-UHFFFAOYSA-N 263.341 1.836 30 40 CDEB CC1=NNC(=O)[C@@H]1[C@@H](c1cccc(O)c1)C(C#N)C#N 100548557 UZUDAODOFGXTHK-STQMWFEESA-N 268.276 1.261 30 40 CDEB C=C(C)[C@@H](O)[C@H](O)c1cc2ccc(=O)oc2cc1OC 1755668 PMZIJDMODGMWOR-HUUCEWRRSA-N 276.288 1.772 30 40 CDEB biogenic C#CCNC(=O)CN(Cc1ccc(C)cc1)C1CC1 27594420 HXVGOJSMFMVGKS-UHFFFAOYSA-N 256.349 1.709 30 40 CDEB N#CCNC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 58186223 XFFYDAZYNZPISM-VOTSOKGWSA-N 297.358 1.578 30 40 CDEB CC1=NN(C(N)=S)C(=O)/C1=N/Nc1ccc(C)cc1 13555082 VAODECBVRRXLHU-XNTDXEJSSA-N 275.337 1.225 30 40 CDEB Brc1cccc(/C=N/Nc2nnn[nH]2)c1 4150953 BBARPVLVHBRUQU-BJMVGYQFSA-N 267.090 1.408 30 40 CDEB NC(N)=N/N=C(/c1ccccc1)c1cc(Cl)ccc1N 6095555 VOMKMECTFJLAPY-UYRXBGFRSA-N 287.754 1.948 30 40 CDEB investigational Cc1nc(C(=O)N2CCC[C@H]2[C@H]2CCCN2C)ccc1C#N 69569156 MHYVDIZJDGVZAU-CVEARBPZSA-N 298.390 1.961 30 40 CDEB CC(C)[C@@H](C(=O)N(C)CCC#N)N1C[C@@H](C)O[C@H](C)C1 69879615 KUIYCIHLVMNOLU-MCIONIFRSA-N 281.400 1.492 30 40 CDEB CC/N=C(\NCC)NCCc1nnc2n1CCCCC2 69656080 MEXRLLHKKLSDNH-UHFFFAOYSA-N 278.404 1.122 30 40 CDEB CCCCCCCC[S@@](=O)[C@@H]1CS(=O)(=O)C[C@@H]1O 17595971 YUJXUOJYVMSVLP-JKDFXYPNSA-N 296.454 1.254 30 40 CDEB CC(=O)NC[C@H]1CCCN(c2ncccc2C#N)C1 67385112 QLHLSDFNZWPCSC-GFCCVEGCSA-N 258.325 1.306 30 40 CDEB Cc1cnn(C[C@H]2CN(c3ccc(C#N)cn3)CCO2)c1 71186505 HKNAYUCURQXFJP-CQSZACIVSA-N 283.335 1.364 30 40 CDEB C#CCN(CCc1ccccc1F)[C@@H]1CCS(=O)(=O)C1 97095584 AETVWBOVPNBKDM-CQSZACIVSA-N 295.379 1.491 30 40 CDEB CC/N=C(/NCC(=O)NC(C)(C)C)NCc1cccs1 72283483 IDCKHYCDDXTHGJ-UHFFFAOYSA-N 296.440 1.718 30 40 CDEB CN(C)c1ncc(NC(=O)C2(C#N)CCCCC2)cn1 95434664 KLEWGNKDJICSSO-UHFFFAOYSA-N 273.340 1.955 30 40 CDEB C#CCOc1ccc(F)cc1NC(=O)CNC(=O)OC 75146254 FIZFJHKABSIGED-UHFFFAOYSA-N 280.255 1.132 30 40 CDEB CCCOc1ccc(C/N=C(/N)NCCOC)cc1OC 75126463 MQSMNTHGSIBTCR-UHFFFAOYSA-N 295.383 1.535 30 40 CDEB N#C/C(=N\N=C(N)N)c1cccc(Cl)c1Cl 21986332 BXDSJOGMJUKSAE-VIZOYTHASA-N 256.096 1.494 30 40 CDEB in-vitro CC(=O)NCCCNC(=O)Nc1cccc(C#N)c1 43329496 IVBASSLSSSVNDX-UHFFFAOYSA-N 260.297 1.206 30 40 CDEB CC(C)Oc1cncc(C(=O)N2CC[C@H]3O[C@@H]3C2)c1 242701754 WOHJUKWFYCYWRY-CHWSQXEVSA-N 262.309 1.482 30 40 CDEB N#Cc1ccc([N+](=O)[O-])c(NC[C@@]2(O)CCOC2)c1 183947331 ITPRDWUMEJFILF-LBPRGKRZSA-N 263.253 1.030 30 40 CDEB COc1cc(NC(=O)NCC#CCN(C)C)cc(OC)c1 85470533 LLEZZGLROWJPMG-UHFFFAOYSA-N 291.351 1.390 30 40 CDEB C=CC[C@H](CC)NC(=O)N=c1ccn(CCN(C)C)[nH]1 390835136 DKQVLWCYPVJJJN-LBPRGKRZSA-N 279.388 1.343 30 40 CDEB Cc1cccc(C)c1NC(=O)N[C@@H]1CCCN(O)C1=O 585141063 PABPCPUXMJDMNC-LLVKDONJSA-N 277.324 1.805 30 40 CDEB O=S1(=O)C(F)(F)C(F)(F)O[C@@]1(F)C(F)(F)F 100475313 NWYTZAWPUZPSMI-BYPYZUCNSA-N 280.092 1.803 30 40 CDEB in-vitro CC(C)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C#N 5732331 PRNRQLPEROJQHH-UHFFFAOYSA-N 292.320 1.935 30 40 CDEB N#Cc1cc([N+](=O)[O-])cnc1NCCc1cccnc1 32829427 GKPZLMCMGZWNMI-UHFFFAOYSA-N 269.264 1.911 30 40 CDEB CC1=NNC(=O)[C@@H]1[C@H](c1ccc(O)cc1)C(C#N)C#N 100706354 SCUKMMPTWNKQEF-QWHCGFSZSA-N 268.276 1.261 30 40 CDEB C[C@H]1CO[C@H](C)CN1C(=O)[C@@H](C)Oc1ccccc1C#N 45899416 RTUHTTMHLPKQQS-YNEHKIRRSA-N 288.347 1.961 30 40 CDEB C[C@H](NCC(=O)N[C@@](C)(C#N)C1CC1)[C@@H](C)n1cccn1 69774899 ZKVCBISWIXZPEE-ZOWXZIJZSA-N 289.383 1.231 30 40 CDEB C[C@H](CC#N)NS(=O)(=O)Cc1ccc(F)cc1 58268642 CGCPKJKEPUWBHI-SECBINFHSA-N 256.302 1.547 30 40 CDEB C=CCNC(=O)CNC1(c2ccc(F)cc2)CCOCC1 71886837 QULMOCURKCTRNV-UHFFFAOYSA-N 292.354 1.723 30 40 CDEB COCCN/C(N)=N/Cc1ccc2ccccc2c1 72280370 GQHFOSJXGYQULS-UHFFFAOYSA-N 257.337 1.891 30 40 CDEB CCn1nc2c(cc1=O)CN(c1ccc(C#N)cn1)CC2 72302179 VSVVCBQAQVKCHH-UHFFFAOYSA-N 281.319 1.093 30 40 CDEB COc1ccc([C@H]2[C@@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218069610 PZQIJACFBFWKMR-WOPDTQHZSA-N 251.307 1.345 30 40 CDEB N/C(Cn1c(C(F)(F)F)nc2ccccc21)=N\O 13640602 IBOOUXJDZHEPAM-UHFFFAOYSA-N 258.203 1.802 30 40 CDEB C=CCNC(=O)c1cc(NC(=O)c2ccccc2)n(C)n1 40761697 XRWHUTHXLKAHCG-UHFFFAOYSA-N 284.319 1.588 30 40 CDEB N/C(=N\Cc1ccccn1)Nc1ncccc1[N+](=O)[O-] 225243981 FHHHWXBFHLGYKR-UHFFFAOYSA-N 272.268 1.312 30 40 CDEB CCNC(=NC[C@H]1CCCN(CC(C)C)C1)NCC 195544181 AESULBFYZZZMTD-CQSZACIVSA-N 268.449 1.929 30 40 CDEB C[C@@H]1CN=C(N2CCN(c3ncccc3C#N)CC2)S1 75147059 MXXCYWPCYQKMPI-LLVKDONJSA-N 287.392 1.567 30 40 CDEB CC[C@H](CO)N1CCN(Cc2ccc(C#N)cc2)CC1 75961623 KWFIZXSYMUBNJX-MRXNPFEDSA-N 273.380 1.447 30 40 CDEB COCCN1CCN(Cc2ccc(F)cc2C#N)CC1 69813197 ROJMHNNRZUTQOV-UHFFFAOYSA-N 277.343 1.461 30 40 CDEB C=CCN(C)C(=O)NCCCN1CCC[C@@H](C)C1 153887093 YGNQLJARZIBKIC-CYBMUJFWSA-N 253.390 1.936 30 40 CDEB Cc1nnc(SCC(=O)Nc2cccc(C#N)c2)n1C 3486556 YRKRYWRCKLQUCA-UHFFFAOYSA-N 287.348 1.726 30 40 CDEB N#Cc1ccc(N2C[C@H]3CCCC[C@]3(CO)C2)cn1 1888843689 SQHVFVXZXXKQKG-IUODEOHRSA-N 257.337 1.942 30 40 CDEB N#Cc1ccc(N2CCN(Cc3ccccc3)C(=O)C2)nc1 1888869543 SCDRSIXLOMLVSU-UHFFFAOYSA-N 292.342 1.802 30 40 CDEB C=CCNC(=O)N1CCN(CC(F)(F)F)CC1 38681914 SHJWMPAEBYWCGM-UHFFFAOYSA-N 251.252 1.062 30 40 CDEB CCn1cc(CNC(=O)c2cccc(C#N)c2)cn1 32610940 VMLZTMXLYYADPS-UHFFFAOYSA-N 254.293 1.705 30 40 CDEB C/N=C1\S[C@H](C(=O)Nc2ccccc2F)CC(=O)N1C 12362833 LYZPLFDODUCPQE-ZSNVJIKNSA-N 295.339 1.714 30 40 CDEB CC[C@](C)(C#N)NC(=O)c1cccc(S(C)(=O)=O)c1 40358432 ALNLVLPAPNCGLD-CYBMUJFWSA-N 280.349 1.512 30 40 CDEB C=CCNC(=O)[C@H](C)N(C)Cc1ccc(F)cc1 40468323 LPLNYZRJXMORHM-NSHDSACASA-N 250.317 1.948 30 40 CDEB COc1ccc(C(=O)/C=C(\O)C(=O)O)cc1OC 101027468 HEXMWWXOZRWBTF-TWGQIWQCSA-N 252.222 1.413 30 40 CDEB N#CCNC(=O)c1ccc(OCc2ccccc2)nc1 69483990 CCBLXIPBXWASTL-UHFFFAOYSA-N 267.288 1.914 30 40 CDEB N#Cc1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1 2474206 PRZIGLFUOVRVCC-UHFFFAOYSA-N 268.252 1.637 30 40 CDEB C/C(O)=C1\C(=O)C(=O)N(CC(=O)O)[C@@H]1c1ccccc1F 100095863 OLZOENZBRJAOEO-YTRUQHMWSA-N 293.250 1.195 30 40 CDEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1 546877 FFIKQHDGCRPJTQ-RQZCQDPDSA-N 295.298 1.998 30 40 CDEB O=C(O)C1=Cc2ccccc2/C(=N\Nc2cccnc2)C1=O 103429508 FSZSSAIYTRYJGU-XMHGGMMESA-N 293.282 1.949 30 40 CDEB N#C[C@H](C(=O)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCC1 107576138 JLSJXJKXERXSRH-ZDEQEGDKSA-N 260.337 1.754 30 40 CDEB CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 5377171 YMUOZXZDDBRJEP-QABOCENNSA-N 262.305 1.390 30 40 CDEB biogenic CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(N(C)C)cc2)C(=O)O1 19309153 QSJDEBQAWBVIIF-FSNWXROXSA-N 299.326 1.981 30 40 CDEB Cc1ccc(C)c([C@@H](O)CN2CCO[C@@H](C#N)C2)c1 110640837 OOCCZAHUSKGFFI-ZFWWWQNUSA-N 260.337 1.561 30 40 CDEB CCOC(=O)Nc1sccc1/C=N/NC(N)=S 16740022 XACQGQFVCUFMGR-VZUCSPMQSA-N 272.355 1.484 30 40 CDEB CC(=O)N[C@H](C)C(=O)N[C@H](C#N)c1ccccc1C 79049711 FUVSNOUNCXPCTE-ZWNOBZJWSA-N 259.309 1.201 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1cccc(Cl)c1 218461601 JIEDYNHMGZVSPH-VWYCJHECSA-N 255.726 1.990 30 40 CDEB Cc1cc(C)cc(C(=O)NCC(=O)N(C)C2(C#N)CCC2)c1 154065928 MPEIZGCUMUZYES-UHFFFAOYSA-N 299.374 1.938 30 40 CDEB C=CCNC(=O)c1cc(C)nc([C@H]2CCCN(C)C2)n1 72369305 UDIGTVOPCGKXQJ-LBPRGKRZSA-N 274.368 1.510 30 40 CDEB CS(=O)(=O)N1CCC(CNc2cc(C#N)ccn2)CC1 283792785 SHSHTVDHTFDWGP-UHFFFAOYSA-N 294.380 1.037 30 40 CDEB CC#CCNC(=O)Nc1cnn(CCN2CCCCC2)c1 225508640 YBWDSNCFLDIJHG-UHFFFAOYSA-N 289.383 1.514 30 40 CDEB N/C(=N\Cc1ccccn1)Nc1ccc([N+](=O)[O-])cn1 225237133 RGAVMGYBHKIZKJ-UHFFFAOYSA-N 272.268 1.312 30 40 CDEB C/C(=N/NC(=S)N1CCCC[C@@H]1C)c1cccc[n+]1[O-] 17138758 JQXKSWRJMSLJTQ-HTEPKEGRSA-N 292.408 1.793 30 40 CDEB Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)cn1 203369296 JDMBXSAXOPIBEN-UHFFFAOYSA-N 285.156 1.781 30 40 CDEB C#CCn1ccn(-c2ccccc2OCC)c(=O)c1=O 1888917916 NDJLQVPXVUAYBO-UHFFFAOYSA-N 270.288 1.031 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(/C=C/C(C)=O)O[C@H]3C[C@H]12 2332241393 NGAVJIMZMAIVPV-LAVMIELJSA-N 262.305 1.797 30 40 CDEB CC(C)(C)OC(=O)ON1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101728295 SMTQMXCDEUEZRS-AXTSPUMRSA-N 279.292 1.660 30 40 CDEB in-vitro Cc1nn2c(=N)c(C#N)n[nH]c2c1-c1ccc(F)cc1 100132575 ZESNXDOBONVFCA-UHFFFAOYSA-N 268.255 1.523 30 40 CDEB C=C(Cl)COC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 143290 JDQQHYBAWBPWFX-JXUBOQSCSA-N 256.685 1.805 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1Cl 4854506 ATEUYKDMUZENAC-GFCCVEGCSA-N 295.722 1.617 30 40 CDEB Cc1cc(=O)oc2cc(OCC(=O)O[C@@H](C)C#N)ccc12 7744136 ZAMYWFGTWWXTML-JTQLQIEISA-N 287.271 1.936 30 40 CDEB C=CCNS(=O)(=O)c1ccc2nc(N)sc2c1 2710365 ZPNSKAXDBIHINP-UHFFFAOYSA-N 269.351 1.343 30 40 CDEB C[C@H]1C[C@H]1CNC(=O)N1CCN(c2cc(C#N)ccn2)CC1 47098470 UJUFOGKXLLMJAS-JSGCOSHPSA-N 299.378 1.441 30 40 CDEB C=CCSc1nnc(NC(=O)c2cnccn2)s1 9253480 HRHJFLNPYGWSFD-UHFFFAOYSA-N 279.350 1.859 30 40 CDEB CCCCCCCCNC(=S)NN1CCN(C)CC1 100980505 KIWXYKRJRLSUSI-UHFFFAOYSA-N 286.489 1.973 30 40 CDEB COC(=O)c1nn(CCC#N)c(=O)c2ccccc12 12947322 ULHXORXIHYQJDP-UHFFFAOYSA-N 257.249 1.097 30 40 CDEB C=CCNC(=O)C1(NC(=O)c2csnn2)CCCCC1 69528237 YGUCHFCUNRIYJQ-UHFFFAOYSA-N 294.380 1.273 30 40 CDEB C#Cc1cccc(NC(=O)c2ccc(C(N)=O)cn2)c1 63474540 PFSXKJWJFCHCAE-UHFFFAOYSA-N 265.272 1.414 30 40 CDEB C#CC[C@H](CC)NC(=O)N1CCC[C@@H](C2(C)OCCO2)C1 96009970 IBKOTISEZBPJRQ-KGLIPLIRSA-N 294.395 1.973 30 40 CDEB COC(=O)C[C@H](NC(=O)C#Cc1ccccc1)C1CC1 84821157 GLDGSPDSLNHKCO-AWEZNQCLSA-N 271.316 1.496 30 40 CDEB COCCn1nc(OCc2cccc(C)c2)c(C#N)c1N 225838064 HKFAIHIMDHNCSE-UHFFFAOYSA-N 286.335 1.871 30 40 CDEB CCc1nccn1CC1CN(c2nccnc2C#N)C1 2086881828 HZUFHTZVDXPIKH-UHFFFAOYSA-N 268.324 1.244 30 40 CDEB N#Cc1cnn(C(=O)COc2ccccc2Cl)c1N 46438792 DXRIZEDDOLCZDA-UHFFFAOYSA-N 276.683 1.710 30 40 CDEB C[C@H]1CN(CCC(=O)Nc2sccc2C#N)CCO1 25835373 ODSHGEBMWNRNLP-JTQLQIEISA-N 279.365 1.669 30 40 CDEB C[C@@H](Oc1ccccc1C#N)C(=O)NO[C@@H]1CCCCO1 58330448 GDKIAGXNSOSHGW-BXUZGUMPSA-N 290.319 1.900 30 40 CDEB CN1CCC(N(C)S(=O)(=O)c2ccccc2C#N)CC1 3458759 BNECUXMYNABYBQ-UHFFFAOYSA-N 293.392 1.273 30 40 CDEB Cc1nn(Cc2ccccc2F)c(=O)c(C#N)c1C 7025147 MYRLUFIWARHRNJ-UHFFFAOYSA-N 257.268 1.919 30 40 CDEB CCc1nc([C@H]2CCCN(c3nccnc3C#N)C2)no1 72283111 QAZNYEMGHZFHJP-JTQLQIEISA-N 284.323 1.678 30 40 CDEB N#Cc1cccc(NC(=O)N2CCCC3(C2)OCCO3)c1 84374419 FWPKKQGWXDKWBQ-UHFFFAOYSA-N 287.319 1.929 30 40 CDEB C=C(C)CNC(=S)NC1CCN(C2CC2)CC1 84670834 WMIGHKLQGXZVQG-UHFFFAOYSA-N 253.415 1.653 30 40 CDEB N#CCCN(CC1CC1)S(=O)(=O)N1CCCCC1 78697156 NXHMQPYNPQFDPD-UHFFFAOYSA-N 271.386 1.343 30 40 CDEB CC(=O)N1CCC(=NOC(=O)c2ccccc2F)CC1 408604045 CYCWABKTORECIA-UHFFFAOYSA-N 278.283 1.981 30 40 CDEB CN(Cc1cccc(C#N)c1)C(=O)c1cnccn1 45244198 CSAPGWWRNPIEED-UHFFFAOYSA-N 252.277 1.620 30 40 CDEB CC1(C)OB(c2cnc([C@H]3CCOC3)s2)OC1(C)C 198096298 WOWHTERYDXWFET-VIFPVBQESA-N 281.186 1.946 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO 225652107 RSPOPSUKMHDNRD-YNEHKIRRSA-N 299.779 1.743 30 40 CDEB Cc1ccc(S(=O)(=O)OCCn2cccn2)cc1 142061356 KCBMHZQBNMEVNN-UHFFFAOYSA-N 266.322 1.597 30 40 CDEB CNC(=NC[C@H](C)Oc1ccccc1Cl)NC 252485463 GWBFKPFYHIGQAF-VIFPVBQESA-N 255.749 1.902 30 40 CDEB COc1ccc(OC)c2c1CN(CCCC#N)C[C@@H]2O 53145973 URSYJKMSOKPCSN-LBPRGKRZSA-N 276.336 1.857 30 40 CDEB Cc1ccccc1[C@H](C#N)NC(=O)CCN1CCCC1=O 66405291 QGHSYAPDERCSQE-AWEZNQCLSA-N 285.347 1.688 30 40 CDEB COC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])C(C)=O 16138721 JFXHQHTTXWRQHJ-RAXLEYEMSA-N 265.225 1.125 30 40 CDEB CCOC(=O)[C@H](C#N)C(=O)c1ccccc1[N+](=O)[O-] 16682113 BSHARMMHDORSCD-SECBINFHSA-N 262.221 1.480 30 40 CDEB CC1(C)OB(c2cncc(CNCCC#N)c2)OC1(C)C 203614733 ZHUXMTVZEBSZBM-UHFFFAOYSA-N 287.172 1.384 30 40 CDEB C=C(C)CN(CC)C(=O)COC(=O)c1ccc(O)cc1O 20974011 MCWZQUPOSOZWMB-UHFFFAOYSA-N 293.319 1.679 30 40 CDEB CN1CC[C@]2(CCCN(C(=O)C3(C#N)CCCC3)C2)C1=O 1614947661 MIHQYYXQPROGDR-INIZCTEOSA-N 289.379 1.541 30 40 CDEB C=CCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=S 54338 JOKGZAOBPYKGMF-ZDUSSCGKSA-N 285.372 1.982 30 40 CDEB biogenic CCCCCCCCn1nnnc1-c1nnn(C)n1 1742159 IDOBKTQZQYKGGT-UHFFFAOYSA-N 264.337 1.224 30 40 CDEB CCOC(=O)CC1=C(O)C(=O)c2ccccc2C1=O 4879726 UNEXSTGSLGRHHT-UHFFFAOYSA-N 260.245 1.831 30 40 CDEB CC(C)=NNC(=S)N/N=C1\C(=O)Nc2ccccc21 6692450 FFWCHOTXIMNNKI-UHFFFAOYSA-N 275.337 1.203 30 40 CDEB CCN(CC)C1=NC(=O)[C@@H](C#N)C2(CCCCC2)N1 10382047 QVEJWCLGDLWDRT-LLVKDONJSA-N 262.357 1.657 30 40 CDEB C=CCNC(=O)CN1CCC[C@H](N2CCCCC2)C1 69558348 RIYWFAMWULNDNU-AWEZNQCLSA-N 265.401 1.239 30 40 CDEB N/C(=N/O)c1ccc2ncc(Br)n2c1 44676142 ONKZJMKNLIVDMH-UHFFFAOYSA-N 255.075 1.191 30 40 CDEB O=c1nc(N/N=C/c2ccc(C(F)(F)F)cc2)cn[nH]1 3946751 ZJYQHEOWSFHDDI-PJQLUOCWSA-N 283.213 1.630 30 40 CDEB CN(C(=O)CO/N=C(/N)c1ccc(F)c(F)c1)C1CC1 49391946 UIZHPQZHCQTJRJ-UHFFFAOYSA-N 283.278 1.223 30 40 CDEB C=CCNC(=O)COCC(=O)Nc1ccc(C)c(Cl)c1 4680770 ITNYBDGBGFHPTC-UHFFFAOYSA-N 296.754 1.906 30 40 CDEB N#Cc1ccc(S(=O)(=O)Nc2ccccc2CO)cc1 5602701 LBUREJCCJVWDSV-UHFFFAOYSA-N 288.328 1.851 30 40 CDEB C#CCNC(=O)COC(=O)c1ccccc1NCCCC 7241201 FPXGVJVLNOPNLR-UHFFFAOYSA-N 288.347 1.805 30 40 CDEB C[C@H]1COC2(CCN(c3nccnc3C#N)CC2)O1 77986313 WJQNPHRTEJNJCA-JTQLQIEISA-N 260.297 1.080 30 40 CDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)C2CC2)[C@H]1SC 62716317 DEEFVHVNLRMACZ-CYBMUJFWSA-N 283.349 1.288 30 40 CDEB N/C(=N/c1ncccn1)N1CCCc2ccccc21 20799865 RRHLFJPGVCAHBC-UHFFFAOYSA-N 253.309 1.876 30 40 CDEB O=C(NO)[C@@H]1CCc2cc(Br)ccc2O1 217595499 YSRZXCMTULHXRI-VIFPVBQESA-N 272.098 1.648 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccc(F)cc1 218651684 YBBDUTHAQPKKSK-GRYCIOLGSA-N 256.298 1.541 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)COC 225657096 PPLHRBSQRBWXEU-BFHYXJOUSA-N 297.351 1.883 30 40 CDEB C=CCN1CCC[C@@]12CCCN(C(=O)[C@H]1CCCO1)C2 248179306 XSZMLNRZLFLXSI-GDBMZVCRSA-N 278.396 1.808 30 40 CDEB COC(=O)Cn1ccc(NC(=O)Nc2cccc(C#N)c2)n1 69217367 DRFJJZHHPSXNBJ-UHFFFAOYSA-N 299.290 1.572 30 40 CDEB COc1ccc(Cl)cc1C/C=N/OCC(=O)O 5640249 PAUHXCMKAGTZAU-WLRTZDKTSA-N 257.673 1.978 30 40 CDEB C=CCNC(=S)Nc1ccc(CC(=O)O)cc1 13813508 VHAAZFIDDLRSAZ-UHFFFAOYSA-N 250.323 1.786 30 40 CDEB O=c1cn[nH]c(N/N=C/c2cccc(Br)c2)n1 4338121 BXULXELSARXONJ-LFYBBSHMSA-N 294.112 1.373 30 40 CDEB C=CCN1CCO[C@H]2CCN(C(=O)C3CC3)CC[C@@H]21 2055745803 CGGYJTJPYNPXKL-KBPBESRZSA-N 264.369 1.274 30 40 CDEB 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C=CCNC(=O)C1CCN(C(=O)C(F)(F)F)CC1 41230522 OGBRYQMFARJABJ-UHFFFAOYSA-N 264.247 1.090 30 40 CDEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccccc1OC 44874192 FMYOLPCPSVOKRB-GFCCVEGCSA-N 262.353 1.818 30 40 CDEB C=CCOCc1nn(CC2CC2)c2c1CN(CC#N)CC2 96084930 VRFKQBDNTIGAHE-UHFFFAOYSA-N 286.379 1.877 30 40 CDEB N#Cc1ccc(CN[C@@H]2c3ccccc3C[C@@H]2O)o1 95409669 HCLNMVGSIXEOAX-LSDHHAIUSA-N 254.289 1.899 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)C[C@@H](C)O)=CC[C@@H]12 5086525 TVKYSIIBPQZNFW-WESMLRFZSA-N 266.337 1.572 30 40 CDEB CC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccccc1 32643 RNTOTCMQBYVYJH-LBPRGKRZSA-N 255.281 1.551 30 40 CDEB N#Cc1ccc(CNCC2CCN(CCO)CC2)cc1 69418073 PINLCESPOVWTBU-UHFFFAOYSA-N 273.380 1.352 30 40 CDEB CCCCCCC[C@@]1(C)NC(=O)N(CC(N)=O)C1=O 101662135 OZXLLEXCQKWGCJ-CYBMUJFWSA-N 269.345 1.143 30 40 CDEB CC(C)O[C@@H]1N(C)C(=O)C(C#N)=NN1c1ccc(F)cc1 1418858 DFPRUGWQWVKZIB-CQSZACIVSA-N 290.298 1.692 30 40 CDEB CC(C)[C@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3168792 MQRBTEXTXJWNHF-GOEBONIOSA-N 275.348 1.488 30 40 CDEB C[C@@]12C=C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 100173641 FPUULHKIPZJLDQ-OMNBBPDLSA-N 294.310 1.781 30 40 CDEB C#CCNC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1 22760903 TXOKZEXWTDIVSY-CYBMUJFWSA-N 270.332 1.406 30 40 CDEB Cc1cc(C(=O)N[C@@H](C#N)c2ccsc2)n(C)n1 34293910 YJJMDOHBPOJNCI-JTQLQIEISA-N 260.322 1.785 30 40 CDEB CN(CCC#N)S(=O)(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C 100982419 AONWRLASDODURG-RISCZKNCSA-N 298.408 1.557 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc[nH]1 100316690 IDVPYOMTLIJLIY-CQRCYCNPSA-N 281.315 1.402 30 40 CDEB C/N=C(\NCCCN(C)C)NCc1ccc(OC)cc1C 97022043 AFHAIDJXFZRGOG-UHFFFAOYSA-N 292.427 1.620 30 40 CDEB COC[C@@H](C)N/C(N)=N/Cc1ccccc1N1CCCC1 71847249 QBRMBTHDJNWCIL-CYBMUJFWSA-N 290.411 1.726 30 40 CDEB CCC[C@H]1NC(=O)N(Cc2ccc(C#N)cc2)C1=O 9762176 JBHNQJHGMBAWFP-GFCCVEGCSA-N 257.293 1.779 30 40 CDEB C#CCOc1ccc(F)cc1NC(=O)COCC 76022411 KANLMKIYQAPMKU-UHFFFAOYSA-N 251.257 1.813 30 40 CDEB C=CCNC(=O)c1ccc(N(C)C[C@@H]2CCOC2)nc1 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C[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)[C@H](C)CO1 35216341 JDLLDXDHKPYDDU-GHMZBOCLSA-N 280.349 1.356 30 40 CDEB NC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1 1836649 INVRURPGHJOBDR-UHFFFAOYSA-O 275.715 1.609 30 40 CDEB CC[C@@H](O)CN1CCN(C(=O)c2cccc(C#N)c2)CC1 70020601 UMFLPLMIRPASHJ-OAHLLOKOSA-N 287.363 1.087 30 40 CDEB N#Cc1cc(N[C@@H]2CCC[C@@H](C(N)=O)C2)ccc1[N+](=O)[O-] 97144906 SAXIKHMPGZSJSZ-MWLCHTKSSA-N 288.307 1.922 30 40 CDEB COC(=O)C1(CNc2nccnc2C#N)CCCC1 74774625 PJPDIROECZZAED-UHFFFAOYSA-N 260.297 1.494 30 40 CDEB NC(N)=N/N=C\c1c(-c2ccccc2)nc2sccn12 31861784 KDBAPMXTNHFRIH-PXNMLYILSA-N 284.348 1.670 30 40 CDEB CN1CCN(c2c(N)cc(C#N)n2C2CCCC2)CC1 225869093 YOTPUFUISPIHQY-UHFFFAOYSA-N 273.384 1.809 30 40 CDEB C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1Cc2ccccc2NC1=O 529944596 DJTRTLLXTPVDDP-BNOWGMLFSA-N 286.331 1.257 30 40 CDEB C=CCOc1ccccc1C(=O)N1CC[C@@H](CO)C1 51884394 MMHSPILKOAJGMX-GFCCVEGCSA-N 261.321 1.706 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@H]1C=O 252515893 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N#Cc1ccccc1NC(=O)C(=O)NCc1ccncc1 4304260 HBBOSEKLUWRZFF-UHFFFAOYSA-N 280.287 1.208 30 40 CDEB N#CCN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 20180850 DCOCHGKUDMDVOB-UHFFFAOYSA-N 297.280 1.987 30 40 CDEB Cc1nc(C(=O)N2CCC[C@@H]2Cn2cccn2)ccc1C#N 69701342 HRSALDRTZKDESJ-CQSZACIVSA-N 295.346 1.763 30 40 CDEB COc1ccc(C(=O)N(C)C[C@@H](C)C#N)c(OC)c1 42129961 AGSDOTFPXQNGMT-JTQLQIEISA-N 262.309 1.935 30 40 CDEB N#Cc1ccc(OCCCN2CCCC[C@@H]2C(N)=O)cc1 42249654 XGDQCYUMOZXPLL-OAHLLOKOSA-N 287.363 1.667 30 40 CDEB C#CCOC(=O)c1ccc(OC)c(OCC(=O)OC)c1 56216369 FCXRQADGKBWOSJ-UHFFFAOYSA-N 278.260 1.037 30 40 CDEB C[C@H]1CN(C(=O)CSc2ncccc2C#N)C[C@@H](C)O1 12617143 RCOSAYZLRDFYDY-PHIMTYICSA-N 291.376 1.681 30 40 CDEB C#CCOc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1 69811173 IJEWCIYFIUJZBS-UHFFFAOYSA-N 277.305 1.223 30 40 CDEB N/C(=N\OC(=O)c1ccn(C(F)F)n1)c1cccs1 6926682 PXYBXRNQICMPLI-UHFFFAOYSA-N 286.263 1.817 30 40 CDEB C#CCNC(=O)COC(=O)Cc1c(F)cccc1Cl 8070219 RPRIENVIWPLJTN-UHFFFAOYSA-N 283.686 1.314 30 40 CDEB Cn1cc(C#N)cc1C(=O)N1CCOC[C@@H]1c1cccn1C 97144039 JUUNEANTUCULGX-OAHLLOKOSA-N 298.346 1.449 30 40 CDEB C=CC[C@@H](CC(=O)N(C)C)NC(=O)OC(C)(C)C 72482033 SHXJVJLEGHGZOI-JTQLQIEISA-N 256.346 1.934 30 40 CDEB C#CCOC1CCN([C@@H](C)C(=O)N(C)C(C)C)CC1 95406249 HAZXKLSHUJRKEY-ZDUSSCGKSA-N 266.385 1.356 30 40 CDEB C=CCn1nc([C@H](C)C(=O)O)c2ccccc2c1=O 72209269 BDKNROARTKZIAV-VIFPVBQESA-N 258.277 1.771 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C(=O)O 218416028 UKJIGIUCXNWESK-NTZNESFSSA-N 297.307 1.321 30 40 CDEB C#CCNC(=O)N1C[C@H](C)O[C@H](c2ccc(F)cc2)C1 80570633 SSSPASQDQHHXAP-FZMZJTMJSA-N 276.311 1.930 30 40 CDEB N#Cc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1 228959002 DCOJYRKYWUJCON-UHFFFAOYSA-N 270.210 1.940 30 40 CDEB COc1ncc(NCc2ccc(C#N)cc2)cc1C(N)=O 95464126 OKPJVGJPZKHXAG-UHFFFAOYSA-N 282.303 1.673 30 40 CDEB CCNC(=O)CCCC(=O)[C@@H](C#N)c1ccccn1 96441822 QZCKNTHLEPDCFX-NSHDSACASA-N 259.309 1.564 30 40 CDEB CC1(C)OB(c2ccc3c(N)n[nH]c3c2)OC1(C)C 199858250 XOMPWZVQTDEPHU-UHFFFAOYSA-N 259.118 1.444 30 40 CDEB in-vitro C/C(CC(=O)Nc1ccc(Cl)cc1)=N\NC(N)=S 5289553 TZGCKCLIFHSVBW-VIZOYTHASA-N 284.772 1.878 30 40 CDEB Cc1cc(C)n(-c2nncn2/N=C/c2ccc(O)c(O)c2)n1 6189291 WZMURQXDKHUXIU-FRKPEAEDSA-N 298.306 1.374 30 40 CDEB N#Cc1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1 19691091 NKCJJPSBCYBYKO-UHFFFAOYSA-N 290.323 1.601 30 40 CDEB Cc1ccccc1[C@@H](C)NS(=O)(=O)N(C)CCC#N 27951573 DYYURNHDTXCEJO-GFCCVEGCSA-N 281.381 1.736 30 40 CDEB C=CCNc1nnc(S[C@H]2CCCCNC2=O)s1 32871643 NQMAQMDIMQZYDR-QMMMGPOBSA-N 284.410 1.897 30 40 CDEB Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H](N)CC2)cc1 100235695 SVBNDZKQJQNMOE-TXEJJXNPSA-N 269.366 1.970 30 40 CDEB COc1cc2c(cc1NC(=O)C[n+]1ccccc1)O[C@H](C)C2 1752004 JAJIZTUSDLFLQP-GFCCVEGCSA-O 299.350 1.945 30 40 CDEB C#CCC(C)(C)OC[C@H](O)CN1CCC(C)CC1 28295206 OKRXRMFIBIXNKG-CQSZACIVSA-N 253.386 1.898 30 40 CDEB CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 5296309 CGBIEZDNVQGLCF-GFCCVEGCSA-N 275.264 1.812 30 40 CDEB C=CCN1C(=O)c2ccc(C(=O)N[C@H](C)CC)cc2C1=O 8941484 VRPITMMRLZVINZ-SNVBAGLBSA-N 286.331 1.997 30 40 CDEB C#Cc1cccc(N(CC)CC(=O)NC[C@H]2CCCO2)c1 95431895 IVOHOPBYVOBALW-MRXNPFEDSA-N 286.375 1.789 30 40 CDEB C[C@@H](CCN1CCCC1=O)OC(=O)c1cc(C#N)cn1C 95409367 JYYZYHATAGUUIJ-NSHDSACASA-N 289.335 1.455 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1cccc(Cl)c1 218461478 JIEDYNHMGZVSPH-DCAQKATOSA-N 255.726 1.990 30 40 CDEB N#Cc1ccc(OCCN2CCCC[C@H]2C(N)=O)cc1 44290424 DVOPFFPQNATWHM-AWEZNQCLSA-N 273.336 1.277 30 40 CDEB N#Cc1ccc(F)c(CN2CCCC[C@@H]2C(N)=O)c1 44892181 AZRMSYJHCFQORI-CYBMUJFWSA-N 261.300 1.537 30 40 CDEB COCCn1c(C#N)cc(N)c1N1CCC[C@@H](C)C1 225866344 VINKDIOTJOQQPQ-LLVKDONJSA-N 262.357 1.825 30 40 CDEB CCC[C@@H]1CN(c2ccnc(C#N)c2)CCN1CCOC 286647021 XNDVYAOQVXVXJZ-MRXNPFEDSA-N 288.395 1.890 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@@H]1CCCN1C 58166207 ABZAWUJQHDEPIS-JSGCOSHPSA-N 287.363 1.536 30 40 CDEB N/C(Cn1cccn1)=N\OCc1ccccc1[N+](=O)[O-] 72283344 TWTIUIPAQXCNOQ-UHFFFAOYSA-N 275.268 1.280 30 40 CDEB C/C(=N\N)C(=O)S(=O)(=O)c1c(C)cc(C)cc1C 5052028 JUKXSUOXOMSBNB-GXDHUFHOSA-N 268.338 1.247 30 40 CDEB O[C@@H](CO/N=C(\Cl)c1cccnc1)CN1CCCCC1 6093425 NMOVJBAGBXIKCG-CLBVAXQTSA-N 297.786 1.845 30 40 CDEB investigational O=c1[nH]cnc2[nH]c(N/N=C/c3ccc(Cl)cc3)nc12 16401319 GUIBBOMKKOOYSI-FZSIALSZSA-N 288.698 1.746 30 40 CDEB N#Cc1ccc(COC(=O)c2nccnc2N)cc1 14059522 GJNCLTWOSNAOTG-UHFFFAOYSA-N 254.249 1.287 30 40 CDEB O=C1CSC(=S)N1/N=C/c1ccccc1O 1711071 MFYPPBDQQGTAFD-VZUCSPMQSA-N 252.320 1.586 30 40 CDEB CCCCN/C(O)=N/S(=O)(=O)c1cccc(F)c1 40116211 LFXPCLZKMVITMM-UHFFFAOYSA-N 274.317 1.818 30 40 CDEB Cn1ncc(C#N)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 40479761 LCSNULMZCFEIDG-AATRIKPKSA-N 297.274 1.852 30 40 CDEB C#CCOc1cccc([C@H]2CC(=O)Nc3n[nH]cc32)c1 20745363 VJJBMMHYXMIXST-GFCCVEGCSA-N 267.288 1.896 30 40 CDEB COc1ccc(C(=O)C[N+]2(C)CCOCC2)cc1 1667115 SSZUPJSZGBJPDR-UHFFFAOYSA-N 250.318 1.355 30 40 CDEB O=C1CSC(=S)N1/N=C/c1ccc2c(c1)OCO2 1103868 NOORMCBEKFPBBR-UUILKARUSA-N 280.330 1.610 30 40 CDEB N#CCCN1CCN(Cc2ccc(C#N)cc2)CC1 25226921 JKEUUCBRKYBPPY-UHFFFAOYSA-N 254.337 1.590 30 40 CDEB Cc1cc2nc(-n3cnc(C#N)n3)c3ccccc3n2n1 26697201 BPABIJHRWSKZCY-UHFFFAOYSA-N 275.275 1.643 30 40 CDEB Cc1nnc(NC2CCN(C(=O)C3CC3)CC2)c(C#N)c1C 44715352 NFNGTBVEFFOUIP-UHFFFAOYSA-N 299.378 1.778 30 40 CDEB C#CCNC(=O)N1CCN(c2ccc(F)cc2)CC1 9322802 KYJYONXEKASPJC-UHFFFAOYSA-N 261.300 1.291 30 40 CDEB N#CCN(CC#N)C(=O)CCC(=O)c1ccccc1 69562091 OXFMFYYGTJTGGV-UHFFFAOYSA-N 255.277 1.525 30 40 CDEB C#CCNC(=O)c1ccc(NC2CCSCC2)nc1 75610920 UKRHBNGNDJZYOX-UHFFFAOYSA-N 275.377 1.752 30 40 CDEB Cc1csc([C@H](C#N)C(=O)NCc2cccnc2)n1 89705276 WUYHYBCIXPBNIN-LLVKDONJSA-N 272.333 1.770 30 40 CDEB N#CCOc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1 408983341 BBPNOBUHTDVOBJ-MNOVXSKESA-N 264.306 1.377 30 40 CDEB Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(C#N)C(=O)O)cc1 217985323 JYJWTVQPCDCLRM-JQWIXIFHSA-N 265.290 1.136 30 40 CDEB C[C@@H](/C(=N/O)c1ccc(Cl)cc1)S(C)(=O)=O 96524483 ZWVMXACBAHKNNL-PCWSUNNMSA-N 261.730 1.951 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccccn2)cc1 3095373 BONWWPOKZVRKEL-XNTDXEJSSA-N 275.333 1.702 30 40 CDEB O=C1CN(c2ccccc2)C(=O)CN1/N=C\c1ccc[nH]1 5760656 AXMUUJXOIBVYKQ-MFOYZWKCSA-N 282.303 1.224 30 40 CDEB C=CCO[C@H]1C[C@H]2CN(C(=O)C3(F)CCC3)CCN2C1 1565550050 NMZHYQYLFYADBT-STQMWFEESA-N 282.359 1.366 30 40 CDEB COc1ccc(/C(C)=N/N2CCOCC2)c(O)c1 101650171 JCFWNUQJKOHCFE-GXDHUFHOSA-N 250.298 1.457 30 40 CDEB CC[C@H](C#N)NC(=O)C1=NO[C@@H](c2ccccc2)C1 69570696 ZWPKGHROAWGUHY-DGCLKSJQSA-N 257.293 1.922 30 40 CDEB CCOc1ccc(OC)c(/C=N/NC(N)=S)c1 370566 GXIUPDDERYOYER-NTUHNPAUSA-N 253.327 1.261 30 40 CDEB CCCC/N=C1/S[C@@H](CC(N)=O)C(=O)N1CCCC 102963817 BRASGUKKVKTIDC-FIKMJJSBSA-N 285.413 1.762 30 40 CDEB N#Cc1ccc(Sc2nnnn2C2CC2)c([N+](=O)[O-])c1 12623399 RHKXVAKSLJEKLM-UHFFFAOYSA-N 288.292 1.939 30 40 CDEB COc1ccc(C#N)cc1NC(=O)c1cnccn1 58142124 PSXMWVRWCVWXAF-UHFFFAOYSA-N 254.249 1.609 30 40 CDEB C/N=C(\S)N/N=C(\C)c1ccc2c(c1)OCCO2 8691217 AGYXVVAWOLWCCE-RIYZIHGNSA-N 265.338 1.687 30 40 CDEB COC(=O)c1ncn(Cc2ccc(F)cc2C#N)n1 72280962 JARVAGYVKCJWDV-UHFFFAOYSA-N 260.228 1.124 30 40 CDEB COC(=O)[C@H]1CN(c2ccc(C#N)c(Cl)c2)C[C@@H](C)O1 95413890 WUJRODUMLTUJHY-NOZJJQNGSA-N 294.738 1.978 30 40 CDEB N#CCN(Cc1ccccc1)C(=O)C1CCOCC1 95954730 IWMLRZDWVXFKGF-UHFFFAOYSA-N 258.321 1.965 30 40 CDEB C=CCn1c(=O)c2c3c(cnc2n(CC)c1=O)C(=O)CCC3 22610541 HZYQSOATTZJMCO-UHFFFAOYSA-N 299.330 1.283 30 40 CDEB CN(C)CC#CCNC(=O)c1cc(-c2ccccc2)nn1C 75164281 JRBMECMKOOAQOF-UHFFFAOYSA-N 296.374 1.382 30 40 CDEB C=CCCC(=O)N1Cc2cnc(N3CCOCC3)nc2C1 217605316 NACGWARATRNKMM-UHFFFAOYSA-N 288.351 1.122 30 40 CDEB CN(C)S(=O)(=O)c1cc(C#N)c(N)c(C(F)(F)F)c1 223704865 NOBFEFHHENCNGU-UHFFFAOYSA-N 293.270 1.410 30 40 CDEB C[C@@H]1CCCC[C@H]1OCC/N=C(\N)N(C)C1CC1 195559304 SIRVNGIIUPYRDL-DGCLKSJQSA-N 253.390 1.991 30 40 CDEB C#CCNC(=O)N1CC[C@H](C)N(Cc2ccccc2)CC1 98013995 PZLKZGGTZCFXRR-HNNXBMFYSA-N 285.391 1.926 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc(OC)cc1 252515658 MKQTUSOURGAPAO-JHJVBQTASA-N 265.334 1.735 30 40 CDEB CCO[C@H]1CCCN(c2nnc(C)c(C)c2C#N)C1 42425043 OHUUGRCTJWEVOZ-LBPRGKRZSA-N 260.341 1.970 30 40 CDEB C#CCN(CC(=O)NCC=C)[C@@H]1CCc2ccccc21 52845746 VDBMXHLDJZIVFS-MRXNPFEDSA-N 268.360 1.911 30 40 CDEB N#CCN1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1 93097764 QWVSMZWFVADOIN-UHFFFAOYSA-N 294.742 1.889 30 40 CDEB CC(C)C[C@](C)(CN)NS(=O)(=O)c1ccc(C#N)cc1 96483219 TZHHQKMAEHGDGE-CQSZACIVSA-N 295.408 1.600 30 40 CDEB CC(=O)C1=C(O)C(=O)N(C[C@H](C)N)[C@H]1c1ccccc1 19923430 IFQOYLLBCKHCKX-ZANVPECISA-N 274.320 1.318 30 40 CDEB N#Cc1c(Cl)ccc([N+](=O)[O-])c1N1CCOCC1 4277484 FYDGGHDOHVKFKU-UHFFFAOYSA-N 267.672 1.956 30 40 CDEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccccc2)C(=O)O1 21763033 VPYUEWGWFJDJNO-NPQIQWPPSA-N 256.257 1.915 30 40 CDEB COC(=O)c1ccc(Cn2nc(C)c(C)c(C#N)c2=O)cc1 7384319 YFPUXEKDXCVPOL-UHFFFAOYSA-N 297.314 1.567 30 40 CDEB COC(=O)/C(=N/Nc1ccccc1Br)C(C)=O 105250557 FDLFLGZWFYURFO-GXDHUFHOSA-N 299.124 1.979 30 40 CDEB NC(=N\N=C/c1ccccc1)/C(N)=N/N=C\c1ccccc1 104189810 RUQLXPSGWIJJEC-YZLQMOBTSA-N 292.346 1.769 30 40 CDEB CC(C)(C#N)C(=O)Nc1ccc2c(c1)NC(=O)CO2 55010197 AGAFPSVPJAKARR-UHFFFAOYSA-N 259.265 1.506 30 40 CDEB N#Cc1cccc(OCCn2nnc3ccccc3c2=O)c1 44944806 SFJVLJOANPTPDH-UHFFFAOYSA-N 292.298 1.742 30 40 CDEB COCC/N=C(/N)NCc1ccc(OC(C)C)cc1 58402182 PKKMRORRTAMYMM-UHFFFAOYSA-N 265.357 1.525 30 40 CDEB Cc1nnc(N/N=C/c2cccc(C(F)(F)F)c2)n1N 3909411 VPVQCVOEHICAKE-OMCISZLKSA-N 284.245 1.765 30 40 CDEB CC1CCC(=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)CC1 5046759 SXGXKBZMAGPJMG-NHSZFOGYSA-N 283.353 1.615 30 40 CDEB C=CCNC(=S)NNC(=S)Nc1ccccc1 5495007 YMYUJXXOVHCPHM-UHFFFAOYSA-N 266.395 1.538 30 40 CDEB Cc1cc(C)nc(SCC(=O)n2ncc(C#N)c2N)n1 6550002 ZFPHEXXGDCHHJY-UHFFFAOYSA-N 288.336 1.176 30 40 CDEB N#Cc1ccc(F)c(CN2CC(n3cccn3)C2)c1 69592517 KQCKUFVYSUWRJO-UHFFFAOYSA-N 256.284 1.951 30 40 CDEB CCCN(C(=O)c1ccc(C#N)cc1)[C@@H]1CCNC1 71315533 IRMWMVUHEYGPSC-CQSZACIVSA-N 257.337 1.772 30 40 CDEB N#Cc1ccc(N(CCC(F)(F)F)C[C@H](O)CO)nc1 96461074 HQBBPMMBWCTGNO-JTQLQIEISA-N 289.257 1.065 30 40 CDEB N#C[C@H]1COCCN1C(=O)[C@H]1SCCc2ccccc21 89865418 ZZMWNFOUVSSBGG-JSGCOSHPSA-N 288.372 1.768 30 40 CDEB Cc1ccoc1C=Nn1c(O)nc2ccccc2c1=O 409344685 IABKHDPFYQSJPL-UHFFFAOYSA-N 269.260 1.886 30 40 CDEB C=CCNC(=O)NCC1(CN2CCOCC2)CCCCC1 81531455 JKTGPHJTLNWXSR-UHFFFAOYSA-N 295.427 1.754 30 40 CDEB C[C@H]1CN1C1=C(Cl)C(=O)C(N2C[C@H]2C)=C(Cl)C1=O 43920097 OKDXDGSMWHKQBD-ICXXRBEISA-N 287.146 1.447 30 40 CDEB Cc1nnc(SCCn2cccn2)c(C#N)c1C 97237199 VJSARAARHYECJZ-UHFFFAOYSA-N 259.338 1.954 30 40 CDEB CC(C)Oc1cncc(C(=O)N2CC[C@@H]3O[C@@H]3C2)c1 242701756 WOHJUKWFYCYWRY-QWHCGFSZSA-N 262.309 1.482 30 40 CDEB N#CC(=NN=C(N)N)c1cccc(Cl)c1Cl 256080863 BXDSJOGMJUKSAE-UHFFFAOYSA-N 256.096 1.494 30 40 CDEB O=C(CO)OCCC(F)(F)C(F)(F)C(F)(F)F 1565661340 GRNLCGMUONAXIT-UHFFFAOYSA-N 272.116 1.745 30 40 CDEB CC(C)N(CC#CCNC(=O)[C@@H]1CCCN(C)C1)C(C)C 85470537 YFDHNJAEUSDIFD-MRXNPFEDSA-N 293.455 1.567 30 40 CDEB CC(=O)N1CCc2cc(C(=O)C[n+]3ccccc3)ccc21 5000297 YHKZGRFXGVPYKR-UHFFFAOYSA-N 281.335 1.766 30 40 CDEB N#CC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 57930810 PRMFPNFFFYWXNR-UHFFFAOYSA-N 295.320 1.519 30 40 CDEB C=CCn1ccn(Cc2ccc(F)cc2)c(=O)c1=O 2086954064 AEADZEVDOTVDGD-UHFFFAOYSA-N 260.268 1.383 30 40 CDEB CC(C)(C)OC(=O)C[C@@H]1C[C@H](C=O)OC(C)(C)O1 2576901 JEFQIIXBSQLRTF-VHSXEESVSA-N 258.314 1.827 30 40 CDEB O=C(NCC#CCN1CCCCC1)c1ccccc1 6095775 FDIVNQXECMIKLN-UHFFFAOYSA-N 256.349 1.906 30 40 CDEB C=CCCC(=O)N1CCC2(CCC(=O)NC2)CC1 108531669 GRWRGYCMGRACCB-UHFFFAOYSA-N 250.342 1.471 30 40 CDEB Cc1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)[nH]n1 57471967 YYNVJMSYDUSTOJ-UHFFFAOYSA-N 284.275 1.385 30 40 CDEB N#CCNC(=O)c1csc(-c2ccc3c(c2)OCO3)n1 69489541 XZFFLONOQSCQJY-UHFFFAOYSA-N 287.300 1.792 30 40 CDEB C#CCNC(=O)CCNC(=O)C(C)(C)c1ccccc1F 69533868 XUKDQRLNYZXOEA-UHFFFAOYSA-N 290.338 1.359 30 40 CDEB C=C(Br)CNC(=O)NCc1c(C)noc1C 69587311 SSTUPTFUHQBNJU-UHFFFAOYSA-N 288.145 1.999 30 40 CDEB COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C)c2)c1 14199926 MPIFRQLKXFAQNI-UHFFFAOYSA-N 284.271 1.202 30 40 CDEB Cc1nn(CC(=O)c2ccccc2F)c(=O)c(C#N)c1C 7384441 FHZXYKWBQIHIKB-UHFFFAOYSA-N 285.278 1.754 30 40 CDEB CCO/C=N/c1c(C(N)=O)nnn1Cc1ccccc1C 15829039 BLCNTSLMMBFXJK-CXUHLZMHSA-N 287.323 1.430 30 40 CDEB COC(=O)C/C(=N\Nc1ccccc1)C(=O)OC 21945215 DMWPKNQDQKVJJD-GXDHUFHOSA-N 250.254 1.191 30 40 CDEB COc1cccc(C(=O)NC2(C#N)CCC2)c1OC 78726933 KAKHFDKFFUEOKM-UHFFFAOYSA-N 260.293 1.880 30 40 CDEB C=CCCC(=O)N1CCC(CN2CCN(C)C[C@H]2C)CC1 85468067 TXNOZHGUFXUWQP-OAHLLOKOSA-N 293.455 1.827 30 40 CDEB COc1nc(COS(C)(=O)=O)ccc1C(F)(F)F 382702084 PBTZABZHDNJTIQ-UHFFFAOYSA-N 285.243 1.585 30 40 CDEB COC(=O)/N=C(\NC(=O)OC)c1ccccc1[N+](=O)[O-] 5719896 JEFRJRDRXSCEHJ-UHFFFAOYSA-N 281.224 1.464 30 40 CDEB CC(=O)Nc1ccc(/C=N/N2C(=O)CSC2=S)cc1 1714175 JBEGOVIYKGVEBX-AWNIVKPZSA-N 293.373 1.839 30 40 CDEB N#CCN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O 23625201 JKSRXRYOLVQIQR-HNNXBMFYSA-N 269.304 1.684 30 40 CDEB CC1(C)OC(=O)C(=CNc2ccccc2C#N)C(=O)O1 2543660 AMNDDWQGIGDDGU-UHFFFAOYSA-N 272.260 1.690 30 40 CDEB N#CC1(NC(=O)CN2CCC(CO)CC2)CCCCCC1 46090997 OYMWDFKDCBKCSH-UHFFFAOYSA-N 293.411 1.423 30 40 CDEB CC(=O)Nc1nc(C)c(CCC#N)c(SC(=N)N)n1 4934700 MULPGLGDMQKIFP-UHFFFAOYSA-N 278.341 1.185 30 40 CDEB COc1cc(/C=N/NC2N=NN=N2)c([N+](=O)[O-])cc1OC 1001158 LZWOZMLKLNKBSR-VZUCSPMQSA-N 293.243 1.652 30 40 CDEB CC(C)(C)[C@@H](CO)NC(=O)Nc1ccn(CCC#N)n1 178346943 KJNUNRKLCHZEAR-SNVBAGLBSA-N 279.344 1.325 30 40 CDEB CN(CCOc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 35179243 IVOLYGZVXOKRCI-CYBMUJFWSA-N 294.376 1.056 30 40 CDEB C=CCNC[C@@H](O)COc1cccc2[nH]c(C)cc12 4084725 XEMXOZVUDSYSDW-GFCCVEGCSA-N 260.337 1.992 30 40 CDEB N#CCN(CC#N)C(=O)/C=C/c1cccc([N+](=O)[O-])c1 4508041 FJJGGZJILFFDDW-SNAWJCMRSA-N 270.248 1.484 30 40 CDEB C=C(C)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 8733995 IRIASRFLGYAMDP-HNNXBMFYSA-N 272.304 1.792 30 40 CDEB C#CCOn1c(-n2nc(C)cc2C)nc2ccccc2c1=O 5574331 LSTHIJGCFBSGDO-UHFFFAOYSA-N 294.314 1.261 30 40 CDEB N#Cc1ccc(N2CCC(NC(=O)NC3CC3)CC2)nc1 67033390 YOSNFUBRPTWXDN-UHFFFAOYSA-N 285.351 1.384 30 40 CDEB N#Cc1ccc(OC[C@H](O)CN2CCn3ccnc3C2)cc1 97201352 OYDIYMBPNNRTAY-CQSZACIVSA-N 298.346 1.010 30 40 CDEB N#CCCN(CC1(O)CCCC1)CC1(O)CCCC1 95397235 XTAYGDPBSKLFJG-UHFFFAOYSA-N 266.385 1.812 30 40 CDEB C=CCSCCNC(=O)c1c(C)nn(C)c1OC 95395650 DDKYABGQNMCBLH-UHFFFAOYSA-N 269.370 1.386 30 40 CDEB CN(C)c1nc(CO/N=C(\N)C2CCCCC2)ns1 89736812 VIXVTTONULQCOU-UHFFFAOYSA-N 283.401 1.973 30 40 CDEB CC(C)(C)OC(=O)N1CCC[C@H](OC[C@H]2CO2)C1 36473667 YMJFIHFOWRJTCX-QWRGUYRKSA-N 257.330 1.801 30 40 CDEB CCOc1cc(/C=N\N=C2\NC(=O)CS2)ccc1O 45008540 VDBXTFAKXAACPL-MLPAPPSSSA-N 279.321 1.344 30 40 CDEB C[C@H](C#N)CNC(=O)N(C)CCCN1CCCC1 225583728 UQZBJGNESRYRHL-GFCCVEGCSA-N 252.362 1.273 30 40 CDEB CC[C@@H](C#N)S(=O)(=O)NC1(c2cccc(C#N)c2)CC1 95439838 RHYOVYNNLNONKU-ZDUSSCGKSA-N 289.360 1.769 30 40 CDEB CCN1C[C@@H](COC(=O)c2ccc(C#N)cc2)CC1=O 96416245 CJALVUXJDJRQMU-LBPRGKRZSA-N 272.304 1.583 30 40 CDEB C=CCN1CCN(C(=O)COC)Cc2cccnc21 96060963 RUYQVVHQPJTADR-UHFFFAOYSA-N 261.325 1.063 30 40 CDEB CC(C)N(C)CCNC(=O)COc1ccc(C#N)cc1 54134126 LOONDZHYSRVODN-UHFFFAOYSA-N 275.352 1.393 30 40 CDEB Cc1cc(C(=O)[C@H](C#N)c2ccccn2)cc(=O)[nH]1 97083035 SUYVBDKWLXWIMM-LLVKDONJSA-N 253.261 1.568 30 40 CDEB CCN/C(S)=N\N=C\c1ccc(OC)cc1OC 7489070 SZXHDPDWQPRATN-RIYZIHGNSA-N 267.354 1.933 30 40 CDEB CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1 390725798 DPXHEUBDTPTZFS-UHFFFAOYSA-N 291.156 1.486 30 40 CDEB N#Cc1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)nc1 1888854216 KQYJDAPHQCFOQQ-KGLIPLIRSA-N 292.342 1.739 30 40 CDEB CC(=O)C[n+]1c2ccc([N+](=O)[O-])cc2n2ccccc21 239563069 SQCSIRQTGMMDEJ-UHFFFAOYSA-N 270.268 1.877 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C\c2ccco2)cc1 5081732 QHAQHUCZLYGDLT-LCYFTJDESA-N 264.306 1.900 30 40 CDEB CC(C)N1C(=O)/C(=N/N2CCN(C)CC2)c2ccccc21 40161621 WHWTVLVJQNXARD-BMRADRMJSA-N 286.379 1.393 30 40 CDEB N#CC[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1 100717045 YDPFGDILYCLPCM-DMCNAWRBSA-N 294.148 1.528 30 40 CDEB O=C(NC/C(O)=N/c1ncn[nH]1)c1ccc2ccccc2c1 23141946 AXFRWXJMJVVHRY-UHFFFAOYSA-N 295.302 1.976 30 40 CDEB COC(=O)N1CC[C@H](Nc2cccc(F)c2C#N)C1 76063669 UFJRIMZLFMUWJA-VIFPVBQESA-N 263.272 1.950 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)c3ccccn3)CC2)nc1 26708789 FBCSJRBRLNJSJC-UHFFFAOYSA-N 293.330 1.311 30 40 CDEB C=CCNC(=O)NC(=O)CN1CCC[C@@H]1c1ccccc1 14083242 PQBPUXLWEHWCGC-CQSZACIVSA-N 287.363 1.835 30 40 CDEB N#Cc1nc(N2CCC(NC(N)=O)CC2)ccc1Cl 80230244 WWLYTTFJQQKYOY-UHFFFAOYSA-N 279.731 1.244 30 40 CDEB C[C@@H](NS(=O)(=O)c1ccccc1C#N)c1ccccn1 9220729 RITCWNAGUUXYDE-LLVKDONJSA-N 287.344 1.993 30 40 CDEB N#Cc1cccc(N2CCN(c3cc(C4CC4)n[nH]3)CC2)n1 302476958 WYOGHBBNSLSLGZ-UHFFFAOYSA-N 294.362 1.880 30 40 CDEB C=C(C)CN1CCN(Cc2cnc(OC)nc2)CC1 72398254 LZCZKVZNBFPGPI-UHFFFAOYSA-N 262.357 1.179 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc[nH]1)[C@@H]1C[C@H]31 226661515 IDVPYOMTLIJLIY-NVWDFBOJSA-N 281.315 1.402 30 40 CDEB CC(C)C/N=C(/NCC(=O)N(C)C)N1CCC2(CCC2)C1 195563367 FUXKMKLYMUWWCA-UHFFFAOYSA-N 294.443 1.552 30 40 CDEB COc1ncnc2c1CN(c1ncccc1C#N)CC2 97202517 ASNDGIZYDVLGSC-UHFFFAOYSA-N 267.292 1.315 30 40 CDEB C#CCN(C(=O)c1ccc(=O)[nH]c1)C1CCCCC1 49429759 PKUIDEJMPYPCJS-UHFFFAOYSA-N 258.321 1.783 30 40 CDEB NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CN 95676493 SQYCOUFPSXBQSO-UHFFFAOYSA-N 260.128 1.445 30 40 CDEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1cc(F)ccc1F 96441802 GLFNNQUGCMKUQS-IONNQARKSA-N 275.276 1.984 30 40 CDEB O=C1Nc2ccccc2[C@]1(O)C/C(=N/O)c1ccco1 68464 RBGSZKSXKSMPHR-VQCBNXJZSA-N 272.260 1.688 30 40 CDEB CN(C)c1ccc(N2CC(=O)S/C2=N/C#N)cc1 12414047 LWJJPBBMFCGRGW-WYMLVPIESA-N 260.322 1.669 30 40 CDEB O=C[C@H](/C=N/c1ccc(Br)cc1)[N+](=O)[O-] 17353219 FIVMDZKNOFJJPE-WUFUFFIZSA-N 271.070 1.996 30 40 CDEB COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1O 209812048 QWRFPZFFVMJMCC-UHFFFAOYSA-N 251.091 1.095 30 40 CDEB Cc1nc(C)c(C(=O)/C=C/c2cccc(O)c2)c(=O)[nH]1 12869423 PPLMXYOGBFKJOO-VOTSOKGWSA-N 270.288 1.988 30 40 CDEB COC(C)(C)CCOS(=O)(=O)c1cccc(N)c1 20155352 UKJQUXMPMNQFOC-UHFFFAOYSA-N 273.354 1.789 30 40 CDEB COC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCC2 100025417 IVAHJFPMBKHNOY-OVCLIPMQSA-N 260.297 1.314 30 40 CDEB Cc1ccc(-n2nc(C(=O)O)c(C)c(C#N)c2=O)cc1C 208550 BOIWAJNZSPOMHN-UHFFFAOYSA-N 283.287 1.728 30 40 CDEB Cc1noc(C)c1CN(C)CC(=O)N[C@](C)(C#N)C(C)C 46060577 MRJFRJHEWPUNKO-OAHLLOKOSA-N 292.383 1.778 30 40 CDEB COc1ccc(C(=O)C[n+]2ccccc2)cc1OC 1668839 QEVSAFHKRMTFHH-UHFFFAOYSA-N 258.297 1.874 30 40 CDEB N#Cc1ccccc1NC(=O)CNC[C@H]1CCCO1 4969081 DFTBCGIUDVXHBG-GFCCVEGCSA-N 259.309 1.265 30 40 CDEB Cc1c(C[C@@H](C#N)C(=O)Nc2cccc(O)c2)cnn1C 61718173 ZSSOHEFFMMQRFS-NSHDSACASA-N 284.319 1.755 30 40 CDEB C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](O)[C@@H]1[C@H]2O 34523935 VNFLYLCSLQITAF-OBTPXQBUSA-N 266.337 1.264 30 40 CDEB biogenic CC[C@H]1CN(Cc2ccccc2C#N)CCN1C[C@H](C)O 106906656 KDQLUAJWIFNHOB-YOEHRIQHSA-N 287.407 1.835 30 40 CDEB COCCN1CCN(Cc2cccc(C#N)c2)C[C@@H]1C 69948664 GXRNASUSBASGFH-AWEZNQCLSA-N 273.380 1.711 30 40 CDEB C=CCNC(=O)COc1ccc(-c2nnco2)cc1 6312921 JIQPLXONISPUNX-UHFFFAOYSA-N 259.265 1.418 30 40 CDEB CN(CC#N)C(=O)c1cccc(CN2CCCC2)c1 69527514 UEIJBFILXGUXEZ-UHFFFAOYSA-N 257.337 1.878 30 40 CDEB C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccncc1 15933970 NUZWTPCGGQAMOH-YBEGLDIGSA-N 293.323 1.923 30 40 CDEB Cc1noc2ncc(S(=O)(=O)OCC(F)(F)F)cc12 72067299 HZTFKUJCWWVHOH-UHFFFAOYSA-N 296.226 1.799 30 40 CDEB CCOCCN(C)Cc1cnc2ccc(C#N)cn12 95999378 IEIULLTZPFYJMO-UHFFFAOYSA-N 258.325 1.674 30 40 CDEB Nc1nnnn1/N=C\c1cc(Cl)c(O)c(Cl)c1 35974059 AXBPGCIPYJXZJA-BASWHVEKSA-N 273.083 1.150 30 40 CDEB C=CCNC(=S)Nc1nc(OC)cc(N2CCCC2)n1 225923471 LVINXDOMJCHZSP-UHFFFAOYSA-N 293.396 1.558 30 40 CDEB C#CCOC(=O)Cc1csc(-c2cccnc2)n1 61155235 KVCMYHWYAYTBLA-UHFFFAOYSA-N 258.302 1.924 30 40 CDEB C#CCOc1ccc(C(=O)N2CCOCC2)cc1Cl 95944295 HYELWQNKZDLSGQ-UHFFFAOYSA-N 279.723 1.824 30 40 CDEB C#CCCCCC(=O)N(C)C1(C(N)=O)CCCC1 97233091 BNTVEQGVLYBFFS-UHFFFAOYSA-N 250.342 1.437 30 40 CDEB COc1c(C)cnc(Cn2nc(C)c(C#N)c2N)c1C 96472143 XESOHJLRLMRZMR-UHFFFAOYSA-N 271.324 1.714 30 40 CDEB CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 96014612 SNIFBMIPCYBVSS-WNIABHAQSA-N 262.305 1.392 30 40 CDEB biogenic,in-vitro Cc1[nH]ncc1S(=O)(=O)Nc1ccccc1C#N 37730566 PXQJNLSRYOCNBQ-UHFFFAOYSA-N 262.294 1.391 30 40 CDEB CC[C@H](C#N)S(=O)(=O)N[C@@H](C)COc1ccc(C)cc1 95439635 AJTDQGCBWFJDJP-GXTWGEPZSA-N 296.392 1.984 30 40 CDEB N#Cc1ccc(C(=O)NCC2(OCCO)CCCC2)cc1 952987224 TWMWJOFHHPBCQJ-UHFFFAOYSA-N 288.347 1.610 30 40 CDEB O=C1CCCN1CC#CCN1C[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1 5413199 JSIGXBPLLLEIPY-FZKCQIBNSA-N 272.392 1.590 30 40 CDEB [O-][N+]1=C(c2ccccc2)C(=NO)C(c2ccccc2)=[N+]1[O-] 19167645 FBJUTJZSSMLHFA-UHFFFAOYSA-N 281.271 1.744 30 40 CDEB C/C(CCC(=O)O)=N/Nc1ccc([N+](=O)[O-])cn1 5412384 RHJUZZLQQOGUSP-GHXNOFRVSA-N 252.230 1.642 30 40 CDEB CCn1nccc1/C=C/C(=O)c1c(O)cc(C)oc1=O 20607124 PEXZMPCBIFQGOJ-SNAWJCMRSA-N 274.276 1.766 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](O)C1 35205589 JTQCGSOVZDSFLP-AAEUAGOBSA-N 274.320 1.309 30 40 CDEB C=CCN1CC[C@@]2(CCCN(C(=O)C3(F)CCC3)C2)C1=O 1565552214 MVWXKHVXBXRUTN-OAHLLOKOSA-N 294.370 1.906 30 40 CDEB Cc1c(C(=O)O)nn(-c2ccc(Cl)cc2)c(=O)c1C#N 208546 KRMJTYDBSIXBPJ-UHFFFAOYSA-N 289.678 1.764 30 40 CDEB CC(C)(O)C#Cc1ccc(C(=O)NCc2nccs2)o1 20774665 SSAWPSGARIDZPC-UHFFFAOYSA-N 290.344 1.789 30 40 CDEB CN1CCN(c2nccnc2C#N)Cc2ccccc21 68917856 CHKSCHDIJIWXKS-UHFFFAOYSA-N 265.320 1.805 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ncccn1 21210550 MUOFMOXSPXJUCO-JTQLQIEISA-N 268.276 1.754 30 40 CDEB C=CCNC(=O)c1cnn(-c2ccccc2)c1NC(C)=O 4182239 POXXTYVYBOJFRB-UHFFFAOYSA-N 284.319 1.747 30 40 CDEB COc1ccc(/C=N/Nc2nc(C)nc(N)n2)cc1 4832157 JIFXIUJTWQSXHT-VGOFMYFVSA-N 258.285 1.217 30 40 CDEB COCc1nn2c(=N)c(C#N)c[nH]c2c1-c1ccccc1 102743983 PWQNASQFBWWEPP-UHFFFAOYSA-N 279.303 1.827 30 40 CDEB C=CCNc1nc(C(=O)O[C@H]2C[C@@H](C)OC2=O)cs1 25527094 ZHQORRLQUFARHB-APPZFPTMSA-N 282.321 1.602 30 40 CDEB CC[C@H](C)/N=C(\N)NC[C@@H](c1ccco1)N(C)C 69772009 DLLWCTHPBVDHRZ-QWRGUYRKSA-N 252.362 1.585 30 40 CDEB COCCNC(=S)N/N=C(\C)c1ccc(C)o1 5446157 PCUMWVCVYIYFLQ-UKTHLTGXSA-N 255.343 1.423 30 40 CDEB Cc1cc(N/N=C/c2ccccn2)nc(N2CCOCC2)n1 4859986 IPOOMFBPQMROEZ-GZTJUZNOSA-N 298.350 1.463 30 40 CDEB N#Cc1ccc(OCC(=O)Nc2ccccn2)cc1 9377135 UWFYLSRRYAZTQH-UHFFFAOYSA-N 253.261 1.971 30 40 CDEB Cc1nccc(C(=O)N(CCC#N)Cc2ccco2)n1 75572950 VGYNZMIBHYGZNG-UHFFFAOYSA-N 270.292 1.934 30 40 CDEB Cc1nc2n(n1)C[C@@H](Nc1ccc(C#N)cn1)CC2 71874947 RJIDOVHUCNFWQH-NSHDSACASA-N 254.297 1.280 30 40 CDEB C=C(Cl)CN1CCN(c2ccc(C(N)=O)cc2)CC1 71910898 UQYUQJKMWNIEQG-UHFFFAOYSA-N 279.771 1.660 30 40 CDEB N#CC1(C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)CCC1 72290165 WWAITACMARCOQX-LLVKDONJSA-N 258.325 1.810 30 40 CDEB C[C@H](Cn1cncn1)Nc1ccc([N+](=O)[O-])c(C#N)c1 97104583 ODTCRJXYFUKTHP-SECBINFHSA-N 272.268 1.559 30 40 CDEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NCC(=O)NCC#N 97373731 MFYFGRDBJXXPGD-FRRDWIJNSA-N 251.374 1.677 30 40 CDEB Cc1cc([C@H](C#N)C(=O)c2nccn2C)nc(C)n1 95455133 VIAJOGUIKNOSDN-JTQLQIEISA-N 255.281 1.317 30 40 CDEB C#Cc1cccc(NC(=O)C(=O)N2CCO[C@H](C)[C@H]2C)c1 190033556 ZMGCFSSOJAOLSI-VXGBXAGGSA-N 286.331 1.242 30 40 CDEB CC1=NOC(=O)/C1=C\c1ccc(N(C)C)c([N+](=O)[O-])c1 96193623 RZAPKFURFCKORE-POHAHGRESA-N 275.264 1.977 30 40 CDEB N#Cc1csc(CNc2ccc(OCCO)nc2)c1 95436175 YIUVEEQJVSOHEK-UHFFFAOYSA-N 275.333 1.998 30 40 CDEB N#CCCN(Cc1ccco1)C(=O)C(=O)Nc1cccnc1 164223851 KFMILOYHJYDYQD-UHFFFAOYSA-N 298.302 1.556 30 40 CDEB C/C(=N\NC(=S)N1CCCC[C@H]1C)c1cccc[n+]1[O-] 5496051 JQXKSWRJMSLJTQ-UAKDJOGKSA-N 292.408 1.793 30 40 CDEB COc1ccc(/C=N/NC(=S)N2CCOCC2)cc1 1462768 OEGHGZZDOAIQNJ-GXDHUFHOSA-N 279.365 1.236 30 40 CDEB CS(=O)(=O)c1ccc(/C(=N/N)c2ccccc2)cc1 1557326 PGLOGNBVOIIUOK-JQIJEIRASA-N 274.345 1.801 30 40 CDEB CC(C)(C)NC(=O)[C@@H]1CCN(c2ccc(C#N)nc2)C1 1888846749 DJDFIEDAGWMRAA-LLVKDONJSA-N 272.352 1.694 30 40 CDEB Cc1csc(C2=C(N)N(c3ccc(O)cc3)CC2=O)n1 13692092 TVFZVOWFKFMKGR-UHFFFAOYSA-N 287.344 1.874 30 40 CDEB N#CCN(CC#N)C(=O)c1cccc(Br)c1 29877 BEJFVULDAYLNNW-UHFFFAOYSA-N 278.109 1.938 30 40 CDEB C#CCN1CCC(C(=O)N2C[C@@H]3[C@@H](C2)C3(C)C)CC1 102360823 VMAZYCJLZDVKPA-ZIAGYGMSSA-N 260.381 1.446 30 40 CDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1cccc(OC)c1 103502957 QAZHMFVJUODEHJ-ZWNOBZJWSA-N 290.319 1.169 30 40 CDEB Cc1cc(C(F)(F)F)nn1C[C@H](C)/C(N)=N\O 12395061 WJSFIUBTHPIDCP-YFKPBYRVSA-N 250.224 1.593 30 40 CDEB C=CCNC(=O)NC(=O)CSc1ncc2ccccn12 12530841 DACPNMSICHOCNJ-UHFFFAOYSA-N 290.348 1.438 30 40 CDEB O=C(O)C/N=C1/NC(=O)/C(=C/c2ccc(F)cc2)S1 28294953 GFQUXERQLUNKTI-UITAMQMPSA-N 280.280 1.470 30 40 CDEB C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1ccccc1 57312759 ZCWWWQHYSNNKIK-HIFRSBDPSA-N 272.348 1.898 30 40 CDEB CSc1nc(C)c(CCC(=O)NCC#N)c(C)n1 58179605 DSPOGLNLDGYKJL-UHFFFAOYSA-N 264.354 1.388 30 40 CDEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)[C@@H]1CCCO1 28326993 CTHWOYQFVAXGDP-GWCFXTLKSA-N 280.349 1.404 30 40 CDEB N#Cc1ncn(Cc2nc(-c3ccc(F)cc3)no2)n1 14143925 OJVLIVGQIWBYHO-UHFFFAOYSA-N 270.227 1.387 30 40 CDEB Cc1cc(=O)[nH]c(N/N=C/c2coc([N+](=O)[O-])c2)n1 4729609 OLXULTOCTOIKFO-NYYWCZLTSA-N 263.213 1.026 30 40 CDEB N#Cc1ccsc1NC(=O)CSc1n[nH]c(N)n1 9387875 GXRJQCCAJOKNAF-UHFFFAOYSA-N 280.338 1.051 30 40 CDEB C#CCOc1ccc(C(=O)N[C@@H]2CCC[C@H]2C(N)=O)cc1 78947109 WSMPMECDHVDXMN-ZIAGYGMSSA-N 286.331 1.082 30 40 CDEB C#CCN1CCC(C(=O)N[C@@H](C#N)c2ccccc2F)CC1 71889060 TUUBKLSINKTYGN-INIZCTEOSA-N 299.349 1.852 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)[C@H]3CC=CCC3)CC2)nc1 71820123 WBWROJLMTPXGDI-HNNXBMFYSA-N 296.374 1.958 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C#N 218414374 KOILCMMVQXPUNI-TUAOUCFPSA-N 284.768 1.462 30 40 CDEB Cc1oc(NC(=O)CN2CCO[C@H](C)C2)c(C#N)c1C 45727560 VVEZFHLORNWQEM-SECBINFHSA-N 277.324 1.427 30 40 CDEB C(=NN1CCN(N=Cc2ccccn2)CC1)c1ccccn1 254825172 FHRSOGVOUPLDQA-UHFFFAOYSA-N 294.362 1.462 30 40 CDEB CC(C)CCc1cc(=O)[nH]c(/N=C(\N)N2CCCCC2)n1 19819775 JBTHCIIKSGVXSX-UHFFFAOYSA-N 291.399 1.791 30 40 CDEB COC(=O)N1C=C[C@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 1711461 DXXCIEQGXVRDTN-GHMZBOCLSA-N 279.259 1.204 30 40 CDEB O=c1ccnc(S[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)[nH]1 5532891 NRCNEDGJAOISFU-VUHPXSHOSA-N 251.311 1.491 30 40 CDEB C#CCn1/c(=N/C(C)=O)sc2cc(NC(C)=O)ccc21 100875787 IBXFBMXIDLBBTL-PEZBUJJGSA-N 287.344 1.742 30 40 CDEB CC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 33985059 PDIKGBWNJGOYCM-SQFISAMPSA-N 295.364 1.458 30 40 CDEB COC(=O)C(=O)/C=C1\NC(C)(C)Cc2ccccc21 100131308 PFDIGXNUTZCHJU-WQLSENKSSA-N 259.305 1.694 30 40 CDEB CCCCCCSc1nn(CCC#N)c(=O)[nH]c1=O 1584616 AQUHRWODHLMGBP-UHFFFAOYSA-N 282.369 1.518 30 40 CDEB N#CCCN(CCC#N)C(=S)NC(=O)c1ccco1 3226106 BQLBVLLMQYBAEB-UHFFFAOYSA-N 276.321 1.424 30 40 CDEB CC(C)CNS(=O)(=O)/N=C(\O)c1c[nH]c2ccccc12 12857913 VTXQHNWPFBXHMG-UHFFFAOYSA-N 295.364 1.963 30 40 CDEB N#Cc1ncn(CC(=O)c2cc3ccccc3o2)n1 12999468 YOBJGCSHDJFVSW-UHFFFAOYSA-N 252.233 1.779 30 40 CDEB C=CCN[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O 4615298 IJMKGRQZNKMXQN-NSHDSACASA-N 275.264 1.002 30 40 CDEB C/C(=N\NC(N)=S)c1c(O)c2ccccc2oc1=O 6691938 HAOWFSDUVVKWHW-MKMNVTDBSA-N 277.305 1.056 30 40 CDEB biogenic OC[C@@H](O)CSCC#Cc1ccc(Cl)cc1 85254548 BRFFGQSDNWSJRV-GFCCVEGCSA-N 256.754 1.778 30 40 CDEB CN(CC#N)S(=O)(=O)c1cc(F)ccc1Cl 95995633 VAWUMKZNXCIUIU-UHFFFAOYSA-N 262.693 1.623 30 40 CDEB C#CCN1CCC(C(=O)N2C[C@H]3CCCC[C@H]3C2)CC1 89261674 DHQYOOMRNULKGL-IYBDPMFKSA-N 274.408 1.980 30 40 CDEB CC(C)(C)c1nnnn1CC(=O)NCC#Cc1ccccc1 95427870 FKCIHDIYPKMYNH-UHFFFAOYSA-N 297.362 1.139 30 40 CDEB C[C@@H]1CN(C(=O)c2cccc(C#N)c2)C[C@]12CCN(C)C2=O 96089395 NEJVJYIWMQWFPN-SJKOYZFVSA-N 297.358 1.499 30 40 CDEB C=CCN1CC(=O)N(c2ccc3c(n2)CCC3)C1=O 840906401 YGCGKGQTLAPRAS-UHFFFAOYSA-N 257.293 1.525 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)C(=O)C=C(C)[C@H]3C[C@@H]12 100064484 XAFJIIZCMNHLRS-YSVLLXOLSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro CC(C)(O)[C@@H](O)CC1=C(O)C(=O)c2ccccc2C1=O 17380206 KVMYISPDUNZUCT-NSHDSACASA-N 276.288 1.400 30 40 CDEB C#C[C@@](C)(CC)OC[C@H](O)CN1CCC[C@H](C)C1 35354132 HHHCNLPFZRQVIP-ZNMIVQPWSA-N 253.386 1.898 30 40 CDEB c1cc(OC[C@@H]2CO2)cc(N(C[C@H]2CO2)C[C@@H]2CO2)c1 103840173 VAGOJLCWTUPBKD-QLFBSQMISA-N 277.320 1.068 30 40 CDEB O=C(C(=C1NCCN1)n1ccnc1)c1ccc(Cl)cc1 96975 QFZOCNBBAQLPGI-UHFFFAOYSA-N 288.738 1.738 30 40 CDEB N#Cc1cn(C2CC2)c(=O)n(Cc2ccccc2)c1=O 161632 DYNRGCRARBTMCE-UHFFFAOYSA-N 267.288 1.265 30 40 CDEB COc1cc(OC)c(/C=N/N2CCOCC2)c(OC)c1 6684021 FMKHHRKGOTVEBX-XNTDXEJSSA-N 280.324 1.379 30 40 CDEB N#CC[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]1[C@H]2[C@@](Br)([C@H]43)C51OCCO1 100717041 YDPFGDILYCLPCM-IAWWVFNNSA-N 294.148 1.528 30 40 CDEB C[C@H]1CN(C(=O)COc2ccc(C#N)cc2)C[C@H](C)O1 3288013 JTNVTZOXWTXYKS-RYUDHWBXSA-N 274.320 1.573 30 40 CDEB N#Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 3307298 RGPWYZAHALNEKG-UHFFFAOYSA-N 293.330 1.311 30 40 CDEB Fc1cccc(/C=N/Nc2ncnc3[nH]cnc23)c1 4106450 CGTJZXDMSBUDQY-BLLMUTORSA-N 256.244 1.938 30 40 CDEB Cc1nnc2n1CCN(CCOc1ccc(C#N)cc1)C2 69534255 GMFKOPSAOIAXAV-UHFFFAOYSA-N 283.335 1.353 30 40 CDEB O=C(NCC#Cc1ccccc1)N[C@@H]1CCCC[C@@H]1O 69707920 ZLPAYPMWMGHDTQ-CABCVRRESA-N 272.348 1.641 30 40 CDEB CC(C)OCCS(=O)(=O)N[C@@H](C)c1cccc(C#N)c1 96451083 DNRZSAAFQNWSLL-LBPRGKRZSA-N 296.392 1.964 30 40 CDEB C#Cc1ccc(C(=O)N[C@@H]2CN(C(=O)[C@@H]3CCCCC3(C)C)C[C@@H]2O)nc1 97372801 QYZZGBQQEXDPRY-UHFFFAOYSA-N 369.465 1.581 30 40 CDEB COC(=O)CN(CC#N)Cc1ccc(F)c(C#N)c1 95965454 OGNKLWJHQWOBJU-UHFFFAOYSA-N 261.256 1.196 30 40 CDEB Ic1cccc(/C=N\c2nnn[nH]2)c1 25665593 WPYRCSLJZDPICN-YHYXMXQVSA-N 299.075 1.555 30 40 CDEB CS(=O)(=O)OC[C@H]1CCN(Cc2ccccc2)C1 34289924 XOKVLWYBGMRAFA-ZDUSSCGKSA-N 269.366 1.485 30 40 CDEB CC#CCNC(=O)[C@H]1CCCC[C@@H]1C(=O)NCC#CC 193355581 OHFWWEVZNHDFHQ-KBPBESRZSA-N 274.364 1.072 30 40 CDEB C=CCC[C@H](O)CN1CCCN(c2nccs2)CC1 96473577 WSSIMGVUDRCUFZ-ZDUSSCGKSA-N 281.425 1.982 30 40 CDEB CN(C)[C@H]1COC[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21 96186813 UAXBNOICCQJKFT-ULQDDVLXSA-N 285.391 1.567 30 40 CDEB COc1ccc([C@@H]2[C@@H](C#N)[C@H]2S(C)(=O)=O)cc1 252516078 PZQIJACFBFWKMR-IJLUTSLNSA-N 251.307 1.345 30 40 CDEB CC(C)N/C(=N/[C@@H]1C[C@H]2CC[C@H]1C2)NCC(=O)N(C)C 253370833 WXHQXVLODQAZGO-RWMBFGLXSA-N 280.416 1.207 30 40 CDEB N#Cc1cccc(C(=O)N2CCN(C[C@@H](O)C3CC3)CC2)c1 85436562 DFKGRAFZULSZEN-MRXNPFEDSA-N 299.374 1.087 30 40 CDEB COC(=O)C[n+]1cccc(-c2nc3ccccc3[nH]2)c1 5634260 LEHDGJSZXNVQMD-UHFFFAOYSA-N 268.296 1.690 30 40 CDEB CC(C)(O)C#Cc1ccc(C(=O)NCc2ccncc2)cn1 12147829 AAYQYOZSRWCVSD-UHFFFAOYSA-N 295.342 1.529 30 40 CDEB N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1CCc1ccccc1 17752205 REAMZLVQEFHINY-YHWZYXNKSA-N 267.288 1.171 30 40 CDEB N#Cc1ccncc1N1CCC(NC(=O)C2CC2)CC1 362336657 QBOXGOQMIZRRBD-UHFFFAOYSA-N 270.336 1.448 30 40 CDEB COc1ccnc(N2CCN(c3ccc(C#N)cn3)CC2)n1 40555848 APEMRGFMOSTHEH-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB CCc1nc2n(n1)C[C@@H](Nc1ncccc1C#N)CC2 69875516 GTASCUCPACPZQT-NSHDSACASA-N 268.324 1.534 30 40 CDEB COC(=O)[C@@H]1C(=O)/C(=C(/C)NC(C)C)C(=O)CC1(C)C 100281807 QQANRLCGFBTMCB-MMRAYRKESA-N 281.352 1.616 30 40 CDEB CCO[C@H]1C[C@@H](N(C)CC(=O)NCC#N)C12CCCCC2 76040449 ZOCMFNSVUDQHNM-KGLIPLIRSA-N 293.411 1.686 30 40 CDEB O=C(Cn1ccccc1=O)NCC#Cc1ccccc1 25442662 APUZHOXZGYHLME-UHFFFAOYSA-N 266.300 1.016 30 40 CDEB C#CCNC(=O)[C@H](C)Nc1cccc(N2CCOC2=O)c1 27004717 ZLBWBWANTHETNR-NSHDSACASA-N 287.319 1.193 30 40 CDEB Cc1ccc(N/N=C2/C(=O)NC(=O)N=C2O)cc1C 58899939 FJWYRRNYACOAHE-UHFFFAOYSA-N 260.253 1.278 30 40 CDEB COc1ccc(OC)c(-n2nnnc2S[C@@H](C)C#N)c1 58293289 BJUKZKMTXXBSPM-QMMMGPOBSA-N 291.336 1.684 30 40 CDEB N#Cc1ccc(CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc1 3543787 IARVZPYKFVQWHW-UHFFFAOYSA-N 297.314 1.792 30 40 CDEB N#CCc1nc(N)nc(Nc2ccc(Cl)cc2)n1 8390452 LFEUEOARNVSPAV-UHFFFAOYSA-N 260.688 1.917 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](n2cncn2)C1 69654032 FKDUDONVULEUNN-CYBMUJFWSA-N 298.306 1.899 30 40 CDEB N/C(=N\CC1CCCCC1)NCCCN1CCOCC1 72272392 VHLRPNJHBAXGJZ-UHFFFAOYSA-N 282.432 1.193 30 40 CDEB N[C@@](CCS)(C(=O)O)c1nc2ccccc2s1 31518136 GSQLXSCBEBRMII-LLVKDONJSA-N 268.363 1.855 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O 218466863 GDNJITHVQXPAJJ-UPJWGTAASA-N 297.763 1.949 30 40 CDEB Cc1n[nH]c(=S)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 41213294 PGMYGPQUWDAATR-VZUCSPMQSA-N 279.281 1.745 30 40 CDEB N#Cc1cc(F)ccc1NC(=O)N[C@@H](CCO)C1CC1 96459644 UBNNBSGJYJAJQT-ZDUSSCGKSA-N 277.299 1.980 30 40 CDEB C=CCCCNC(=O)NCCCc1nc2ccccc2[nH]1 97373265 WFTZHWHSWLCKDZ-DYEKYZERSA-N 286.379 2.761 30 40 CDEB CN(CC#CCNC(=O)c1ccccn1)Cc1ccccc1 85470634 YEWGOJFTGWRKAP-UHFFFAOYSA-N 293.370 1.947 30 40 CDEB C/C(=C\c1ccccc1)C1[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 5663414 FHSMNIZJJDQWEB-OOWQBDQLSA-N 279.299 1.642 30 40 CDEB CCCN1C(=O)[C@](O)(C/C(C)=N/O)c2ccccc21 13116527 LHOARXIRVQWPPJ-GWQWUEFDSA-N 262.309 1.871 30 40 CDEB CC(C)Cc1nc(C#N)c(N2CCC(C(N)=O)CC2)o1 132947 JDAKMOMWUVLEQH-UHFFFAOYSA-N 276.340 1.446 30 40 CDEB CC(C)=CC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C 7778695 OWDCGWLXNYVVOE-ZDUSSCGKSA-N 252.314 1.550 30 40 CDEB COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2C)ccc1O 487928 IOOKJMQJRQKTAY-GFCCVEGCSA-N 277.276 1.315 30 40 CDEB biogenic N#Cc1ccc(C(=O)NCCNc2ncccn2)cc1 32913217 XWYYRKNSNKONSF-UHFFFAOYSA-N 267.292 1.190 30 40 CDEB O/N=C1/C2CN3CCN(C2)CC1(Cc1ccc(O)cc1)C3 104527738 HXFWYRFWSNITJW-ICFOKQHNSA-N 287.363 1.012 30 40 CDEB N#Cc1cc2c([nH]c1=O)CCN(CCc1ccccc1)C2 43404477 JNTXREYPFBXGRS-UHFFFAOYSA-N 279.343 1.847 30 40 CDEB in-vitro O=C1N/C(=N\Nc2ncnc3ccccc23)CS1 16777202 VNIVZLJKEQGZFF-UHFFFAOYSA-N 259.294 1.812 30 40 CDEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)N1CCCC1 5429899 HGWDWTQNOYXZHW-NSHDSACASA-N 274.320 1.957 30 40 CDEB C=CCNC(=O)c1ccc(N[C@@H]2CCCC[C@H]2O)nc1 84638143 RNUUACATKXXDJA-CHWSQXEVSA-N 275.352 1.713 30 40 CDEB COCCN/C(=N/C1CCOCC1)NCc1ccsc1 95405059 ZPFGZQXOEFMNSW-UHFFFAOYSA-N 297.424 1.609 30 40 CDEB COc1ccc(NC(=O)c2cc(C#N)cn2C)c(C)n1 95414204 BRVHCLPJIZBDOK-UHFFFAOYSA-N 270.292 1.861 30 40 CDEB O=c1[nH]ncc(N/N=C\c2cccc(O)c2)c1Cl 95663280 PYYWVUBALUMAIY-ACAGNQJTSA-N 264.672 1.575 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O 409131561 YFKZFCKPRAHJMN-DHZHZOJOSA-N 273.248 1.674 30 40 CDEB CCOC(=O)[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 217974029 UDLJNBRUSOUZER-YPMHNXCESA-N 279.317 1.306 30 40 CDEB CCO[C@H]1C[C@H](N=C(N(C)C)N(C)C)C12CCOCC2 184644400 WKKMMQMWKCYNDF-STQMWFEESA-N 283.416 1.440 30 40 CDEB CN1N=C(C(=O)[C@@H](C#N)c2ccc(F)cn2)CCC1=O 80417958 WNWQSZVCJAPUIV-VIFPVBQESA-N 274.255 1.005 30 40 CDEB C#CCN(CC#CC)S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 98013683 MUKGZGVEQXCVCA-OKILXGFUSA-N 282.409 1.168 30 40 CDEB C=CCNC(=O)c1nnn(Cc2ccccc2)c1Cl 96183323 WNBWGDQAISCRNQ-UHFFFAOYSA-N 276.727 1.896 30 40 CDEB C=C(Br)CN(C)[C@H]1CCC[C@H]1S(C)(=O)=O 252485835 AYWPQRCGKBEFNC-VHSXEESVSA-N 296.230 1.793 30 40 CDEB O=C1CCCC2=C1[C@@H](c1ncc[nH]1)c1c(O)n[nH]c1N2 12348756 XEWSLNSJARYRNE-SECBINFHSA-N 271.280 1.403 30 40 CDEB C=C(C)CNC(=O)NCCc1ccc(S(C)(=O)=O)cc1 156608019 MCMVXEAELGQZIE-UHFFFAOYSA-N 296.392 1.508 30 40 CDEB C/C(=N/NC(=S)N1CCC[C@@H](C)C1)c1cccc[n+]1[O-] 5496960 RKQYEBQBENIIJY-DHVNXZJSSA-N 292.408 1.650 30 40 CDEB C=CCNC(=O)N1CCN(c2ccccc2O)CC1 9378787 KOSSFEGVMTYOKP-UHFFFAOYSA-N 261.325 1.410 30 40 CDEB COc1ccc(OC)c([C@@H]2NC(=O)NC(C)=C2C(C)=O)c1 213128 UJGBBHFGCUTBRJ-AWEZNQCLSA-N 290.319 1.921 30 40 CDEB Cc1nnc(=O)[nH]c1N/N=C/c1ccccc1C(F)(F)F 3946837 VSDPWAUNLIGRBA-OMCISZLKSA-N 297.240 1.938 30 40 CDEB Cc1cc(O)nc(N/N=C\c2ccccc2C(=O)O)n1 8619279 KCMZECCBNACZAX-AUWJEWJLSA-N 272.264 1.635 30 40 CDEB CC(C)NC(=O)CN(C)c1ccc(Cl)c(C#N)n1 76062714 TZMYEKHJUROFQR-UHFFFAOYSA-N 266.732 1.567 30 40 CDEB N#CCN1CCCN(Cc2ccc(C#N)cc2)CC1 55172815 JIGUJLJOGAJQEF-UHFFFAOYSA-N 254.337 1.590 30 40 CDEB COc1ccc(-c2nc(C/C(N)=N/O)c(C)o2)cc1OC 57478099 YNHOQRPZKWHSBN-UHFFFAOYSA-N 291.307 1.956 30 40 CDEB CC(C)(C)c1nnnn1CCOc1cccc(C#N)c1 58264313 DRUJLDJWHHLUQH-UHFFFAOYSA-N 271.324 1.921 30 40 CDEB C[C@H](C#N)CN(C)Cn1ncc2ccccc2c1=O 58266118 TVXXGPMBOSVXIT-LLVKDONJSA-N 256.309 1.445 30 40 CDEB Cc1ccc(CN(C)C(=O)Cn2cnc(C#N)n2)c(C)c1 14144058 YNJCOWHRTLTYHI-UHFFFAOYSA-N 283.335 1.425 30 40 CDEB C=CCNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1 5559572 PQCCNEMWRUAAEU-UHFFFAOYSA-N 299.421 1.409 30 40 CDEB C#CCNC(=O)CC(=O)N[C@@H]1c2cc(C)ccc2C[C@@H]1C 97079963 QLEALFOYOGOWQO-SJCJKPOMSA-N 284.359 1.484 30 40 CDEB CCN(CCO)C(=O)CCc1c(C)nn(CCC#N)c1C 97177201 WTGBAGTWVIGRQX-UHFFFAOYSA-N 292.383 1.187 30 40 CDEB C=C(Br)CN1CCN([C@H](C)COC)CC1 89901592 OMINBPDNDUAJSF-LLVKDONJSA-N 277.206 1.548 30 40 CDEB COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409401960 COUCXFBEIPTJJT-NZBPQXDJSA-N 296.326 1.836 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)C[C@@H](O)C[C@]2(C)[C@]1(O)CO 35454923 MMMVWBXLRFTTSV-DWZYQQQCSA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro C=CCN(CC=C)S(=O)(=O)c1c(C)nn(CC)c1C 72239118 FROWGMFMEUEYAO-UHFFFAOYSA-N 283.397 1.883 30 40 CDEB COC(=O)CN(CC#N)Cc1cc(C#N)ccc1F 80871766 LWLOKTZJSIXZIC-UHFFFAOYSA-N 261.256 1.196 30 40 CDEB N#Cc1cnc2ncc(Br)cc2c1O 260344848 LNVKANPHHIIKSP-UHFFFAOYSA-N 250.055 1.970 30 40 CDEB Cc1ccc(N/N=C2/C(=O)NC(=S)N=C2O)cc1C 5818359 KJBRYKQOWWWHGE-UHFFFAOYSA-N 276.321 1.443 30 40 CDEB O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCN(c2ccccn2)CC1 5949389 RWJDQRPOUUEVIP-WMYUDYKJSA-N 286.379 1.832 30 40 CDEB Cc1nn(CCC#N)c(=O)c2cc3sccc3n12 13565479 UXILOZCAAZLIKC-UHFFFAOYSA-N 258.306 1.933 30 40 CDEB N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100173681 NLTQCKKCLYXEFD-IMIFBBOLSA-N 264.284 1.870 30 40 CDEB C=C(Cl)CN1CCN(Cc2cc(C)no2)CC1 40475955 AFMSMPBEWCWDHZ-UHFFFAOYSA-N 255.749 1.853 30 40 CDEB C=CCn1nnnc1NCc1cccc([N+](=O)[O-])c1 6856474 RUUSTDOJLXRTOG-UHFFFAOYSA-N 260.257 1.379 30 40 CDEB CC/C(=N\N1CCOC1=O)c1ccc([N+](=O)[O-])o1 8613351 FCLYTOABNCMSTM-YRNVUSSQSA-N 253.214 1.754 30 40 CDEB C#CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1C 22761350 BFLLTWMOKDXVFF-HNNXBMFYSA-N 286.375 1.889 30 40 CDEB CN(C)C1=CC2=C(CC(C)(C)CC2=O)O[C@H]1N(C)C 22339663 NGVPBKIIRLKRBE-CQSZACIVSA-N 264.369 1.993 30 40 CDEB CC(C)C(=O)N1CCC(NC(=O)c2cccc(C#N)c2)CC1 25245820 KLDMKINKWFIYBI-UHFFFAOYSA-N 299.374 1.935 30 40 CDEB N#Cc1ncn(CC(=O)Nc2cc(Cl)ccc2C#N)n1 14142990 PAOUPWQXUVQUSQ-UHFFFAOYSA-N 286.682 1.314 30 40 CDEB N#Cc1ncn(CC(=O)c2ccc(Cl)s2)n1 14143168 VVNFEEZSENIVPP-UHFFFAOYSA-N 252.686 1.748 30 40 CDEB CCOC(=O)C/C(C)=N/n1c(C)cc(C)c(C#N)c1=O 5905335 BZFAVAYCTZAQKJ-MHWRWJLKSA-N 275.308 1.514 30 40 CDEB N#Cc1ccc(OCC(=O)NC2CCC(O)CC2)cc1 15616429 CEYKFKFICKNUGU-UHFFFAOYSA-N 274.320 1.357 30 40 CDEB Cn1cc(/C=N/n2cnnc2S)c2ccccc21 408816549 WIZFKYHFKLQFCX-MKMNVTDBSA-N 257.322 1.941 30 40 CDEB C#CCNC(=O)[C@H](C)N[C@@H]1CC(C)(C)OC1(C)C 97100334 QGSGGPCMSGLASP-WDEREUQCSA-N 252.358 1.060 30 40 CDEB C=C(C)CN(CC)C(=O)CNc1c(C)cccc1C(N)=O 72312415 ZKVVGLKYGIGVEQ-UHFFFAOYSA-N 289.379 1.930 30 40 CDEB COC[C@@](C)(C#N)NC(=O)c1ccc(N(C)C)cc1F 95434111 UWSWWYFUYKKQON-CQSZACIVSA-N 279.315 1.550 30 40 CDEB COc1ccc(C(=O)[C@H]2[C@]3(C#N)C(=O)N=C(O)[C@]23C#N)cc1 35325170 DEJKTODKRQGORY-SHHSBJBSSA-N 295.254 1.024 30 40 CDEB O=C(NCC#Cc1ccccc1)N1CCOC[C@@H]1C1CC1 89888927 QLUWJBPZGJMBDG-MRXNPFEDSA-N 284.359 1.859 30 40 CDEB C=CCn1c(S[C@H]2CCCC[C@H]2O)n[nH]c1=O 93904427 JOQANTCBVAGKNA-BDAKNGLRSA-N 255.343 1.153 30 40 CDEB O=S1(=O)N=C(N/N=C/c2ccccn2)c2ccccc21 33995 FNDKLFKQYSBGON-OQLLNIDSSA-N 286.316 1.154 30 40 CDEB C=C(Cl)COC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 5816971 JDQQHYBAWBPWFX-SGIHWFKDSA-N 256.685 1.805 30 40 CDEB O=S(=O)(N/N=C/c1cccc(O)c1O)c1ccccc1 2655945 HMQFBYRDYMIGSG-NTEUORMPSA-N 292.316 1.410 30 40 CDEB C=CCNC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 6761188 ADAYNJUPHGBXDS-UHFFFAOYSA-N 299.359 1.900 30 40 CDEB C[C@H](C#N)CN(C)S(=O)(=O)c1cccc(F)c1 32927636 JZUWPFFSESBKPM-SECBINFHSA-N 256.302 1.606 30 40 CDEB C=CCN1CCC(NC(=O)NC2CCCC2)CC1 78543821 OETJVFNUCUXKRU-UHFFFAOYSA-N 251.374 1.879 30 40 CDEB CCc1cc2c(-n3cnc(C#N)n3)ncnc2s1 24059621 MFBOVYVKAQAHGZ-UHFFFAOYSA-N 256.294 1.706 30 40 CDEB N/C(=N/Cc1ccco1)NC[C@@H]1COc2ccccc2C1 58329402 ZOMINQOBWUUDIK-GFCCVEGCSA-N 285.347 1.935 30 40 CDEB C[C@H](C(=O)Nc1ccccc1C#N)N1CCCN(C)CC1 38694131 GOAPWHPUOLSYCG-CYBMUJFWSA-N 286.379 1.523 30 40 CDEB S=c1[nH]ncn1/N=C/c1ccc(N2CCOCC2)cc1 5687858 OCVHGOBAFPJDOW-OQLLNIDSSA-N 289.364 1.659 30 40 CDEB C#CCNC(=O)N1CCN(c2ccccc2F)CC1 9114041 MBLKIOLGQCDUII-UHFFFAOYSA-N 261.300 1.291 30 40 CDEB C=CCN1C(=O)C(=O)N(Cc2c(F)cccc2Cl)C1=O 9499324 HKESDZZRFDAEIR-UHFFFAOYSA-N 296.685 1.956 30 40 CDEB CCc1nc(CC/N=C(/N)N2CCSCC2)sc1C 71847270 DWXFGBLIKZEYBQ-UHFFFAOYSA-N 298.481 1.920 30 40 CDEB N#Cc1ccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cc1 84383813 UFONSZRYJMURHT-CVEARBPZSA-N 299.374 1.229 30 40 CDEB C=CCNC(=O)N1CCN(Cc2ccccn2)CC1 95971300 RMDBVOLMIFAGTA-UHFFFAOYSA-N 260.341 1.095 30 40 CDEB CN1CCN(c2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])CC1 26508692 WGOYVIGIFHRTII-UHFFFAOYSA-N 291.267 1.126 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)COC 218422894 SMXICOHQYLQYDV-MCIONIFRSA-N 297.351 1.883 30 40 CDEB CCN(CC)S(=O)(=O)c1ccc(N)c(C#N)c1 223704614 BZVJZESHJPTRQY-UHFFFAOYSA-N 253.327 1.171 30 40 CDEB CC(C)[C@@H](Nc1ccc(C#N)nc1)C(=O)N1CCOCC1 195547357 ZSWQKRQUIFYJNH-CQSZACIVSA-N 288.351 1.249 30 40 CDEB Cc1cc(C(=O)N2CC(O)(CC#N)C2)cc([N+](=O)[O-])c1 193967789 OPPMHXBPURULQN-UHFFFAOYSA-N 275.264 1.004 30 40 CDEB CC(C)(C#N)CCCN[C@@H]1CCCC[C@H]1C(N)=O 97103563 CRQPRFFRBMVBGN-VXGBXAGGSA-N 251.374 1.950 30 40 CDEB NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103592201 ZKWQYYCKXAKLPJ-UHFFFAOYSA-N 263.059 1.940 30 40 CDEB in-vitro CCn1nnnc1/N=C(\O)c1ccc(OC)c([N+](=O)[O-])c1 514921 UMZQRQFVKWSKRA-UHFFFAOYSA-N 292.255 1.246 30 40 CDEB CC(=O)Nc1cc(C)c(/C=N/NC(N)=S)cc1C 16931401 XHDCFTUZSMMYFE-MKMNVTDBSA-N 264.354 1.429 30 40 CDEB C#CCNC(=O)CN(CC)C1C2CC3CC(C2)CC1C3 40155667 YQOXXVPWNDUHQN-UHFFFAOYSA-N 274.408 1.882 30 40 CDEB CN1CCc2c(C#N)c(N3CCCCC3)n3ncnc3c2C1 32095758 UQOPVQDTSXTPGY-UHFFFAOYSA-N 296.378 1.579 30 40 CDEB CO/C(N)=N/S(=O)(=O)c1ccc2ccccc2c1 6792642 VYRZDGNHJYNWAJ-UHFFFAOYSA-N 264.306 1.490 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1cc(SC)ccc1C 103508171 HYGUGMNARKTVTH-LLVKDONJSA-N 262.334 1.785 30 40 CDEB O=C[C@H]1COc2ccc(Br)cc2C1=O 100805560 WFJGCSIKSOIWIB-LURJTMIESA-N 255.067 1.839 30 40 CDEB O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)N1CCCCC1 3301162 QCSFIRQHXQYPCT-XNTDXEJSSA-N 291.307 1.958 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC(=O)NC(C)(C)C 12819211 SVZRZRQPWIALKA-SNVBAGLBSA-N 289.335 1.950 30 40 CDEB C[C@H]1CN(C(=O)COc2cccc(C#N)c2)C[C@H](C)O1 6401991 APEAFXUIXLPIGM-RYUDHWBXSA-N 274.320 1.573 30 40 CDEB N/C(=N/Cc1ccc(F)c(Cl)c1)N1CCOCC1 69922249 BXNPUTATIBVNMJ-UHFFFAOYSA-N 271.723 1.626 30 40 CDEB C=CCNC(=S)N/N=C/c1ccc2c(c1)OCO2 5613125 YAKUNSPHZWTMSV-VGOFMYFVSA-N 263.322 1.399 30 40 CDEB CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 19509755 BJEHSVFIVRYWCH-AWEZNQCLSA-N 286.331 1.974 30 40 CDEB N#Cc1ncn(CCOc2ccc([N+](=O)[O-])cc2)c1C#N 97146138 AAMDXRNXYYRJLK-UHFFFAOYSA-N 283.247 1.614 30 40 CDEB CC/N=C(/NCC1CC1)N1CCN(C(=O)OCC)CC1 95959526 VPRFPYVCUNSBDZ-UHFFFAOYSA-N 282.388 1.136 30 40 CDEB C#CCNC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C 69527641 KALLFMHYEYJNJC-VIFPVBQESA-N 270.354 1.046 30 40 CDEB Cn1cccc1[C@@H](O)CCNC(=O)c1cccc(C#N)c1 217932358 AQGWUVBGYVXQKL-HNNXBMFYSA-N 283.331 1.750 30 40 CDEB CC(C)(C)OC(=O)N[C@@]1(C=O)CC[C@@H](S(C)(=O)=O)C1 217941234 UKFJLBQIKCTFRU-SKDRFNHKSA-N 291.369 1.046 30 40 CDEB CN(C)CC#CCNS(=O)(=O)c1cccc(Cl)c1 75164382 IKIJPNJWSHNOTN-UHFFFAOYSA-N 286.784 1.183 30 40 CDEB C=CCN1C(=O)/C(=C/c2ccsc2)C(=O)NC1=S 231417667 WWZNWIHBJONKSV-RMKNXTFCSA-N 278.358 1.561 30 40 CDEB C[C@@H]1[C@@H](/N=C(/N)N2CCOCC2)C[C@@H]1c1ccccc1 97228182 XVNHBOJDWQVQAZ-QEJZJMRPSA-N 273.380 1.826 30 40 CDEB CS(=O)(=O)C1CCN(C(=O)c2cccc(C#N)c2)CC1 96366048 UYRXMKBWNXUFJH-UHFFFAOYSA-N 292.360 1.207 30 40 CDEB C=C[C@H](C)OC(=O)c1cccc(S(C)(=O)=O)c1 187516564 NLBITFIDVPAGIY-VIFPVBQESA-N 254.307 1.821 30 40 CDEB CN(CCC#N)CC(=O)Nc1ccc([N+](=O)[O-])cc1 5913378 HRYBFAGWQIUMHT-UHFFFAOYSA-N 262.269 1.379 30 40 CDEB C=CCNC(=S)N[C@@H](Cc1ccccc1)C(=O)O 5631246 IBAQHAPRWNIBPL-NSHDSACASA-N 264.350 1.332 30 40 CDEB O=C1NN=C(C(F)(F)F)/C1=N/Nc1ccccc1 13408026 HRKORJUGMSBWKV-UHFFFAOYSA-N 256.187 1.503 30 40 CDEB OC[C@@H](O)[C@@H](O)/C=N\Nc1cc(Cl)ccc1Cl 17417494 YKZITUWWSXOTOH-WZOWVXORSA-N 279.123 1.105 30 40 CDEB C/C(=N\O)[C@H](C)N(C)S(=O)(=O)c1ccccc1 6175126 ZKCVLJBVFXWMOP-LZAIMSLLSA-N 256.327 1.546 30 40 CDEB Cn1nnnc1-c1cccc(NC(=O)C(C)(C)C#N)c1 36392310 MZXBYDFIQPLQEJ-UHFFFAOYSA-N 270.296 1.365 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCC[C@H]1CN 89091643 UALXBOOGQHUKGK-STQMWFEESA-N 293.392 1.272 30 40 CDEB CC1(C)CCC[C@](C)(C#CCN2CCN(CCO)CC2)O1 22917398 IERCSOVXSKMBJS-QGZVFWFLSA-N 294.439 1.338 30 40 CDEB CCOCC(=O)N1CCC[C@H](Oc2cc(C#N)ccn2)C1 575612984 NJPNEXFWGXPUBC-ZDUSSCGKSA-N 289.335 1.360 30 40 CDEB O=C(/C=C\NCCc1ccccc1)C1C(=O)CCC1=O 100704232 LKIBEPATLKCZCT-LUAWRHEFSA-N 271.316 1.450 30 40 CDEB COc1ccc(OCCN(C)CC#N)c([N+](=O)[O-])c1 76089436 YHGHBMLHBLBBHM-UHFFFAOYSA-N 265.269 1.438 30 40 CDEB O=C(ON1C(=O)CCC1=O)c1c[nH]c2ccccc12 100362713 POYASVGHMJOYDC-UHFFFAOYSA-N 258.233 1.389 30 40 CDEB C=CC/N=C(\N)NCc1ccccc1CN1CCOCC1 58111958 ZPMDJARGJLOXLM-UHFFFAOYSA-N 288.395 1.109 30 40 CDEB COC1=C[C@@H]2C=CC=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 101045190 XAMYQEYWNHXOGW-RYUDHWBXSA-N 262.272 1.956 30 40 CDEB CC(=O)N1CCC(NC(=O)c2ccc(C#N)cc2)CC1 15091349 BMIDTMBUXAUJIY-UHFFFAOYSA-N 271.320 1.299 30 40 CDEB N#Cc1cccc(Cl)c1NCC1(C(N)=O)CCOCC1 91483217 XTQAJKSEKZOZEI-UHFFFAOYSA-N 293.754 1.906 30 40 CDEB CN(CCC#N)C(=O)CCCNC(=O)NC1CCCCC1 72034819 JRKKNTQHPNXDEJ-UHFFFAOYSA-N 294.399 1.771 30 40 CDEB CC(C)c1cccc(S(=O)(=O)N(C)CC#N)c1 97048773 NYJOGNSAGWVGSP-UHFFFAOYSA-N 252.339 1.954 30 40 CDEB CC(=O)NC(C)(C)/C(N)=N/OCc1cccc(F)c1 78670575 CPCLYKUFNNTPEJ-UHFFFAOYSA-N 267.304 1.529 30 40 CDEB CC#CCN1C(=O)N[C@](C)(c2cc(C)oc2C)C1=O 97599520 SVGWAMQIFUPYSW-CQSZACIVSA-N 260.293 1.687 30 40 CDEB N#Cc1ccc(F)c(CNC(=O)N2CCC[C@@H](CO)C2)c1 74798544 SIHFHGPPCOZLLM-GFCCVEGCSA-N 291.326 1.611 30 40 CDEB N/C(=N\Cc1cccnc1)Nc1ncccc1[N+](=O)[O-] 225241535 ZYMKYHWXUVKWIK-UHFFFAOYSA-N 272.268 1.312 30 40 CDEB C=CCNC(=S)Nc1nc(OC)cc(C(F)(F)F)n1 225925927 XFAQRKJJWYJDKJ-UHFFFAOYSA-N 292.286 1.976 30 40 CDEB CNC(=NCc1ccc(C)nc1N1CCCC1)NC 195556963 SQHRTJJNDNCXHH-UHFFFAOYSA-N 261.373 1.285 30 40 CDEB C=CCS(=O)(=O)/N=C(/O)c1cccc(N(C)C)c1 330033232 XYPFVFRBDZELHJ-UHFFFAOYSA-N 268.338 1.573 30 40 CDEB C=CCNC(=O)[C@@]1(C)CC(c2ccccc2OC)=NO1 96193110 KPJKVNKLRCWEDO-OAHLLOKOSA-N 274.320 1.881 30 40 CDEB CCCN(CC#N)Cn1nc(-c2ccccc2)oc1=O 58343131 WZFSUJBIVUHUNF-UHFFFAOYSA-N 272.308 1.696 30 40 CDEB COc1cccc(/C=N/NC(=S)NC(C)C)c1OC 3283963 IJPGYSCZCPQUNZ-RIYZIHGNSA-N 281.381 1.910 30 40 CDEB C[C@]1(c2ccco2)C(=O)N(CCC#N)C(=O)N1CCC#N 40146022 CRGFBTDLWGYECU-AWEZNQCLSA-N 286.291 1.586 30 40 CDEB O=C(/C(=N/O)n1cncn1)c1ccccc1Cl 100467723 HYBXEZCHRACDIY-UVTDQMKNSA-N 250.645 1.450 30 40 CDEB C/N=C(/NC)NCc1ccc(OCC(F)(F)F)cc1 75572474 XDVJYHCHULAKKV-UHFFFAOYSA-N 275.274 1.923 30 40 CDEB CC1=C2C=C[C@@]3(C)C[C@H](O)[C@H](O)C[C@@H]3[C@@H]2CCC1=O 4831146 LBRYZVGRSWRPFK-HPCJDURASA-N 262.349 1.990 30 40 CDEB N#Cc1ccccc1OCC(=O)NC(=O)c1ccco1 12512524 QKQCFXOEOVQTJI-UHFFFAOYSA-N 270.244 1.487 30 40 CDEB Cc1c(CCO)sc[n+]1CC(=O)c1ccc(F)cc1 1666167 BGYOVJQGNMQPEF-UHFFFAOYSA-N 280.344 1.901 30 40 CDEB N#Cc1ccc(N2CCC[C@@H](CO)C2)c([N+](=O)[O-])c1 12634000 UOYWWQRZFPDPPH-LLVKDONJSA-N 261.281 1.675 30 40 CDEB CC(CO)(CO)/N=C\c1cc(Br)ccc1O 104091385 ZZQDEJDJOJUBIZ-ACAGNQJTSA-N 288.141 1.317 30 40 CDEB N#Cc1ccsc1NC(=O)CNCc1ccco1 8345157 LBDBAYFUSPWOEH-UHFFFAOYSA-N 261.306 1.941 30 40 CDEB Cc1nnc(N2CCC[C@@H](Cn3cncn3)C2)c(C#N)c1C 69740501 PNVQGSKJKYRYNK-CYBMUJFWSA-N 297.366 1.473 30 40 CDEB CC(=O)NC[C@@H]1CCCN(C(=O)C2(C#N)CCCC2)C1 67364403 OTVUPZCTEGAJAZ-ZDUSSCGKSA-N 277.368 1.445 30 40 CDEB CC(C)(C)OC(=O)N1C(=O)N(CC#N)C(C)(C)C1=O 68590424 IHJJXOKHRFPVCM-UHFFFAOYSA-N 267.285 1.488 30 40 CDEB in-vitro C#CCN(CC1(O)CCCC1)CC1(O)CCCC1 95397234 TZXGHARNWLUREC-UHFFFAOYSA-N 251.370 1.532 30 40 CDEB C#CCN1CCC[C@@H]1COC(=O)c1cncc(C)c1 95440710 GVKJWUGLKUJWPY-CQSZACIVSA-N 258.321 1.644 30 40 CDEB CC(C)N1C(=O)C[C@H](Nc2ncc(C#N)cc2Cl)C1=O 95407040 UNUDJEZMZMGTTC-JTQLQIEISA-N 292.726 1.554 30 40 CDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1cccn1C 89967881 WSZLKDGGSUNMSY-CYBMUJFWSA-N 262.353 1.916 30 40 CDEB C=C(Br)CN1CCC[C@H]1CC(=O)OC 179139182 UBRNVVVSJVSTTA-VIFPVBQESA-N 262.147 1.923 30 40 CDEB N#Cc1cccnc1NCCNC(=O)c1ccc(O)cc1 36392287 ITDSCRAXOPPQCI-UHFFFAOYSA-N 282.303 1.501 30 40 CDEB Cc1cncnc1N1CCN(Cc2ccc(C#N)cc2)CC1 603268965 MIKBTGCUSHVBCY-UHFFFAOYSA-N 293.374 1.979 30 40 CDEB CC1(C)OCC2(CO1)CN(C(=O)c1cccc(C#N)c1)C2 70971892 DUHIFUWHVSMKAI-UHFFFAOYSA-N 286.331 1.783 30 40 CDEB N#Cc1nc(NCC2(O)CCOCC2)ccc1Cl 77217616 ALIHGRFBKSXFNZ-UHFFFAOYSA-N 267.716 1.560 30 40 CDEB CC(C)(C)OC(=O)N1CC[C@@H](CCOS(C)(=O)=O)C1 95083239 ITAMCMGHPLATPO-JTQLQIEISA-N 293.385 1.610 30 40 CDEB C=CCOCc1n[nH]c2c1CN(C1CCOCC1)C2 96086699 PSLAUADNQPCRAZ-UHFFFAOYSA-N 263.341 1.607 30 40 CDEB CCCCNC(=O)[C@H](C)N1C[C@H](C)N(CC#N)[C@H](C)C1 585140810 JQTWRTYUAWODIO-MJBXVCDLSA-N 280.416 1.209 30 40 CDEB O/C(Cc1cnn(-c2ccccc2)c1)=N\c1ncn[nH]1 48441331 NKEXPAQUIWTTKI-UHFFFAOYSA-N 268.280 1.821 30 40 CDEB Cc1ccc(F)cc1S(=O)(=O)N1CCOC[C@H]1C#N 96428509 XQCYJMKOWWUTDI-LLVKDONJSA-N 284.312 1.047 30 40 CDEB O=C1c2ccccc2C(=O)N1/N=C/c1cccnc1 3157440 DJBJRFNNAJDTEC-CXUHLZMHSA-N 251.245 1.712 30 40 CDEB O=C1CSC(=S)N1/N=C/c1cccc([N+](=O)[O-])c1 5750062 URLDIISKIDCOAM-VZUCSPMQSA-N 281.318 1.789 30 40 CDEB N#Cc1ccc(CN2C(=O)N[C@]3(CCSC3)C2=O)cc1 22831664 AUGSWRSCHPFKIN-AWEZNQCLSA-N 287.344 1.486 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@@H]1c1ccc(O)cc1 386573 AJNQGPOYMQTAPL-GFCCVEGCSA-N 272.260 1.200 30 40 CDEB Cn1cc([C@@](C)(O)CNc2ncccc2C#N)cn1 76020914 JTNQCBFXLVPPEW-ZDUSSCGKSA-N 257.297 1.006 30 40 CDEB CN1CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 8091675 RXVYNGJCJXNBOZ-UHFFFAOYSA-N 293.283 1.997 30 40 CDEB C[C@H]1c2cccn2CCN1CC(=O)N[C@](C)(C#N)C1CC1 105883270 HSODEKJAEPDZCA-BLLLJJGKSA-N 286.379 1.673 30 40 CDEB CC(=O)NCCNC(=O)Nc1sc(C)c(C)c1C#N 24569014 IUYHUVUEHFQPFD-UHFFFAOYSA-N 280.353 1.494 30 40 CDEB C[C@H](O)CNC1=C(Cl)C(=O)c2ccccc2C1=O 100941698 MVDXDLGUHQXZLI-ZETCQYMHSA-N 265.696 1.486 30 40 CDEB CN1CCN(c2cc(C#N)nc3c2NCCC3)CC1 62711056 XUHVUZLMIRYFLO-UHFFFAOYSA-N 257.341 1.063 30 40 CDEB N#CCSc1nnc(NC[C@H]2CCCO2)s1 48355705 GQFFRPVGNVTVIQ-SSDOTTSWSA-N 256.356 1.745 30 40 CDEB Oc1ccccc1/C=N/Nc1ccc(-n2ccnc2)nn1 3893564 FZCZJJLOLSFUHF-CXUHLZMHSA-N 280.291 1.814 30 40 CDEB O=C(Cn1cncn1)N/C=N/OCc1ccc(Cl)cc1 4001931 LZRQSSLAEQBTAD-UHFFFAOYSA-N 293.714 1.208 30 40 CDEB Cn1ccnc1SCC(=O)N[C@@](C)(C#N)C1CC1 6370009 IULMFPMSGAYBSH-LBPRGKRZSA-N 264.354 1.321 30 40 CDEB C=C[C@H](C)NC(=O)N[C@H]1CCCN(c2cccnc2)C1=O 96010055 RIYYZSGUOYIAFH-AAEUAGOBSA-N 288.351 1.451 30 40 CDEB COCCN1CC[C@H](C/N=C(\N)N2CCC[C@H](C)C2)C1 97001347 XVQZWAWCDYWMKL-UONOGXRCSA-N 282.432 1.001 30 40 CDEB COc1ccc(CN[C@@H]2CCCC[C@H]2C(N)=O)cc1C#N 97113842 UXULABPTBVCQQJ-ZIAGYGMSSA-N 287.363 1.701 30 40 CDEB NC(=S)N/N=C/c1cccn1-c1cccc(C(=O)O)c1 409099122 SDMNONXUGQKPOA-OVCLIPMQSA-N 288.332 1.343 30 40 CDEB C=CCNC(=O)N1CCC[C@H](CNC(=O)C(C)(C)C)C1 79036877 NAZGASZLSCZSQC-GFCCVEGCSA-N 281.400 1.756 30 40 CDEB C#CCOC(=O)c1cc(Br)cc2n[nH]nc12 73633941 IUFZRVNQMGJRSV-UHFFFAOYSA-N 280.081 1.510 30 40 CDEB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218245393 SIIZQNFVMYNENJ-VXGBXAGGSA-N 260.318 1.539 30 40 CDEB N/C(=N/Cc1ccc(-n2cncn2)nc1)c1ccccc1 71847232 QYQGZHJEVRJHOL-UHFFFAOYSA-N 278.319 1.568 30 40 CDEB N#Cc1cccc(CNc2ccc(OCCO)nc2)c1 95436159 LIMQKFLLKJLKHY-UHFFFAOYSA-N 269.304 1.936 30 40 CDEB C[C@@H]1CN(CC(=O)Nc2ccccc2C#N)C[C@@H](C)O1 19846740 JQJIEAVFZAEVRZ-VXGBXAGGSA-N 273.336 1.606 30 40 CDEB Cc1cc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)on1 30937660 BFGOTBLJRYJKKV-UHFFFAOYSA-N 297.318 1.212 30 40 CDEB CC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc2c(c1)OCO2 55725 VRYYUJZVEANMOM-ZDUSSCGKSA-N 290.344 1.797 30 40 CDEB CC/N=C(/NCc1cc(C(=O)OC)c(C)o1)NC1CC1 75583472 OVGJUQMWKCKXNT-UHFFFAOYSA-N 279.340 1.592 30 40 CDEB N#C[C@H](C(=O)NC1CC1)C(=O)[C@H]1C[C@@H]1c1ccccc1F 108063952 GAWZLAFPTBKSKL-AGIUHOORSA-N 286.306 1.917 30 40 CDEB N#Cc1ccccc1NC(=O)COC(=O)c1cccnc1 3246037 BUERPNOXBBRZQV-UHFFFAOYSA-N 281.271 1.749 30 40 CDEB CCC[C@H]1C[C@](C)(/C(C)=N/NC(N)=S)OC1=O 13571410 XDJBIMVYDYECDX-GQNAQIJYSA-N 257.359 1.317 30 40 CDEB N#Cc1ccc(N2CCC[C@H](C(=O)N3CCOCC3)C2)cc1 301088487 QKVPTDGYOIUBCB-HNNXBMFYSA-N 299.374 1.633 30 40 CDEB CS[C@H]1C(C(=O)C(C)C)=C(CC(=O)O)C(=O)N1C 62716230 BPWXMBLVSBSQJZ-LBPRGKRZSA-N 271.338 1.144 30 40 CDEB COc1cc(C)c(/C=N/NC(N)=S)cc1OC 408547979 BHJNTAQLDPLORS-AWNIVKPZSA-N 253.327 1.179 30 40 CDEB CC(C)Cn1cnc(S(=O)(=O)/N=C(\O)c2ccoc2)c1 97083171 RKJWNZGMRLINLP-UHFFFAOYSA-N 297.336 1.826 30 40 CDEB C[C@@H]1CCC[C@H](OCC(=O)N[C@@H](C#N)[C@@H]2CCOC2)C1 95396107 ZFPDVNLECLQUBX-MQYQWHSLSA-N 280.368 1.627 30 40 CDEB C=CCCO[C@@H](C)C(=O)NC1(C#N)CCN(C)CC1 95381656 PSRWNCJESPJBKR-LBPRGKRZSA-N 265.357 1.072 30 40 CDEB C[C@@H](C#N)S(=O)(=O)NCCc1ccc(F)cc1 88474805 HTNBYBQNSKYVLV-VIFPVBQESA-N 256.302 1.200 30 40 CDEB CC(C)(C#N)C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 95998016 YWBQUQXLOHVNEP-UHFFFAOYSA-N 295.346 1.878 30 40 CDEB C#CCOc1cccc(NC(=O)N2CCN(CC#C)CC2)c1 89261733 LBQZLROWHBAUHK-UHFFFAOYSA-N 297.358 1.481 30 40 CDEB N/C(Cc1ccccc1)=N/O[C@H]1CCN(C2CC2)C1=O 75093875 MIXFDAUCFNUQJR-ZDUSSCGKSA-N 273.336 1.281 30 40 CDEB Cc1ccc(C)c([C@@H](O)CN2CCO[C@H](C#N)C2)c1 75717582 OOCCZAHUSKGFFI-HIFRSBDPSA-N 260.337 1.561 30 40 CDEB CCc1c(C)nc(N2CCOCC2)c(C#N)c1C#N 35324062 LSTHCCNIGQUAHD-UHFFFAOYSA-N 256.309 1.532 30 40 CDEB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218245334 SIIZQNFVMYNENJ-RYUDHWBXSA-N 260.318 1.539 30 40 CDEB C=CCN1CCCN(C(=O)c2c(C)nn(CC)c2C)CC1 72252409 WTMVVPNZNRBXLT-UHFFFAOYSA-N 290.411 1.854 30 40 CDEB CCN(CC)C(=O)COc1c(N)cc(C#N)cc1OC 223703450 FFGNZCHTJYZPPZ-UHFFFAOYSA-N 277.324 1.396 30 40 CDEB CC/N=C(/NCCSC)NCc1ccccn1 225543135 JVKVZMXGBRZRBA-UHFFFAOYSA-N 252.387 1.500 30 40 CDEB CCOCCOc1c(N)cc(C#N)n1Cc1nccn1C 225876523 KSQKVDOKSWKHII-UHFFFAOYSA-N 289.339 1.139 30 40 CDEB N#Cc1ccsc1N1CC[C@H](N2CC[C@H](CO)C2)C1=O 95430711 ADCRWDGQOGDMTA-JQWIXIFHSA-N 291.376 1.039 30 40 CDEB C[C@H](C#N)Sc1nnc(-c2cccs2)n1N 11592017 DFCDGZMXNIMRJY-ZCFIWIBFSA-N 251.340 1.725 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(O)c1 254853834 JMMFESQMLBWZMN-AUZPSNTRSA-N 282.299 1.533 30 40 CDEB CC1(C)C(=O)[C@]2(C(=O)N(CC#N)CC#N)CC[C@@H]1C2 100868049 MQGGRAUTNUKONP-YGRLFVJLSA-N 259.309 1.258 30 40 CDEB COC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)(C)S 5420101 BAYIPFOZUWVTEH-LBPRGKRZSA-N 281.377 1.595 30 40 CDEB N/C(=N\OCC(=O)NCCc1ccccc1)c1ccccc1 15281082 IUKDPTSJSCKAIX-UHFFFAOYSA-N 297.358 1.682 30 40 CDEB N#Cc1ccc(S[C@@H](CC(=O)O)C(=O)O)c([N+](=O)[O-])c1 16384386 JJYVITSHCGUMNW-VIFPVBQESA-N 296.260 1.486 30 40 CDEB CCN(C1CC1)S(=O)(=O)c1cccc(C#N)c1 12553640 OZXUCQAJNHMQCQ-UHFFFAOYSA-N 250.323 1.731 30 40 CDEB CC(C)(C)NC(=O)[C@@H]1CCN(c2cccnc2C#N)C1 1888846778 NXWRMAPBEKJDSY-LLVKDONJSA-N 272.352 1.694 30 40 CDEB C=CCSc1nc(O)nc(C)c1C(=O)OCC 585176290 OXGWCUNUIVCKNV-UHFFFAOYSA-N 254.311 1.945 30 40 CDEB COc1ccc(CC(=O)N2CCN(CCC#N)CC2)cc1 20180979 JSXRHKUBYUTQBK-UHFFFAOYSA-N 287.363 1.296 30 40 CDEB C=CCc1cc(CN2CCNC(=O)CC2)cc(OC)c1O 93101614 SJURMNMOTXPLQM-UHFFFAOYSA-N 290.363 1.451 30 40 CDEB C[C@@H](C#N)Sc1nnnn1Cc1cccs1 29744269 QZHOXRLFLXIWGH-ZETCQYMHSA-N 251.340 1.787 30 40 CDEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2c3ccccc3O[C@@H]21 480900 KKUHYIFZNQFYDO-NEPJUHHUSA-N 262.228 1.133 30 40 CDEB Cc1nnc(N/N=C/c2c[nH]c3ccccc23)n1N 100928574 BLAVQIDPOUXUDI-VIZOYTHASA-N 255.285 1.228 30 40 CDEB N#C[C@]12CC3(CC[C@@H]1CC1(C2)OCCO1)OCCO3 8655539 GXEJPZLKSIVTHI-VXGBXAGGSA-N 265.309 1.576 30 40 CDEB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC#N)C1=O 57488557 JSHXGUVKRSKFOJ-HNNXBMFYSA-N 269.304 1.466 30 40 CDEB C#Cc1cccc(NC(=O)Cn2ccccc2=O)c1 12888237 UKIYUQCCUTVWRH-UHFFFAOYSA-N 252.273 1.468 30 40 CDEB CN(C)C[C@H]1CN(Cc2ccc(F)cc2C#N)CCO1 69951543 UFJQEDQTJOSQOZ-HNNXBMFYSA-N 277.343 1.460 30 40 CDEB O=C(NCC#Cc1ccccc1)N[C@H]1CCCC[C@@H]1O 69707923 ZLPAYPMWMGHDTQ-GJZGRUSLSA-N 272.348 1.641 30 40 CDEB CNc1c(NC(=O)CC#N)c(=O)oc2ccccc12 16189461 MIMYLBFSDOVTOZ-UHFFFAOYSA-N 257.249 1.687 30 40 CDEB O=C1Nc2ccc(F)cc2/C1=N/Nc1cccnc1 223755833 WXUOYFIVYMZZDZ-UHFFFAOYSA-N 256.240 1.989 30 40 CDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1cccn1C)C2 248105934 FWAOEVFPIRTAHK-SCRDCRAPSA-N 260.337 1.831 30 40 CDEB N#CCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O 7987242 NUMYEJKCZXZPGY-JTQLQIEISA-N 266.684 1.827 30 40 CDEB COc1coc(/C=C/C(=O)c2ccc(O)c(O)c2)cc1=O 5640862 RBWSQSXDQUWCFN-HWKANZROSA-N 288.255 1.956 30 40 CDEB C/C(=N/NC(=S)N1CCC[C@H](C)C1)c1cccc[n+]1[O-] 5496962 RKQYEBQBENIIJY-HTEPKEGRSA-N 292.408 1.650 30 40 CDEB C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 12587190 IRJSPKGYCFMUMT-PHIMTYICSA-N 280.349 1.356 30 40 CDEB N#Cc1ccc(OCC(=O)N2CCCCC2)c(N)c1 48786014 HRVYHHNDHCUXGJ-UHFFFAOYSA-N 259.309 1.532 30 40 CDEB N#Cc1ccccc1S(=O)(=O)N1Cc2cncnc2C1 96369986 JDQOWTNVKMNUGB-UHFFFAOYSA-N 286.316 1.053 30 40 CDEB C=CCNC(=O)C[C@@H]1NC(=O)c2ccccc2N=C1O 32124131 ZZNVILQMZJQKLN-NSHDSACASA-N 273.292 1.079 30 40 CDEB biogenic COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(F)cc1 103502895 UYIBPJAHDTZUKA-JOYOIKCWSA-N 278.283 1.299 30 40 CDEB COC(=O)c1n[nH]c(C)c1/N=N\N(C)CCC#N 104119153 XZUIPIGSXPBROB-PFONDFGASA-N 250.262 1.349 30 40 CDEB CCCCCCCCNC=C1C(=O)N(C)C(=O)N(C)C1=O 2801373 HHRVOFSHTPHZME-UHFFFAOYSA-N 295.383 1.871 30 40 CDEB CC(C)[C@@H](NC(N)=O)C(=O)Nc1cccc(C#N)c1 26676294 IDGKYABJFOLOTF-LLVKDONJSA-N 260.297 1.190 30 40 CDEB N#Cc1cccc(Cl)c1NCCc1n[nH]c(=O)[nH]1 81008004 RBWRAWKANQXMGR-UHFFFAOYSA-N 263.688 1.278 30 40 CDEB CCS(=O)(=O)N1CCCN(c2ccc(C#N)cc2)CC1 49443533 HNILXBLSZRFGHA-UHFFFAOYSA-N 293.392 1.420 30 40 CDEB CN1N=C(N)/C(=N/Nc2ccccc2C(F)(F)F)C1=O 6056625 BOWZVNQIKZGYGC-IUXPMGMMSA-N 285.229 1.218 30 40 CDEB COc1cc(Cn2cnc(C#N)n2)ccc1OC(F)F 14144042 JQKPTGQWGOIHQE-UHFFFAOYSA-N 280.234 1.808 30 40 CDEB Cn1c(Oc2ccccc2Cl)c(C#N)c(=O)n(C)c1=O 14204252 QLTWCLFLACWUHI-UHFFFAOYSA-N 291.694 1.401 30 40 CDEB COC[C@H](C)N/C(N)=N/Cc1ccc(OC)c(C)c1 72272564 RSSFLPVLPZHBRR-NSHDSACASA-N 265.357 1.443 30 40 CDEB N#Cc1ncn(Cc2nc(-c3cccs3)n[nH]2)n1 93903656 IETJDEGIVZNTGB-UHFFFAOYSA-N 257.282 1.045 30 40 CDEB CC(=O)N1CCC[C@@H]1[C@H]1CCCN1c1ncccc1C#N 71880200 XQYIHOVQVKESPM-HUUCEWRRSA-N 284.363 1.933 30 40 CDEB N#Cc1c(Cn2cc([N+](=O)[O-])cn2)cn2ccccc12 84606673 UBQJSRSSZBBKAB-UHFFFAOYSA-N 267.248 1.964 30 40 CDEB CCn1cc(S(=O)(=O)N[C@@H](C#N)C2CCCCC2)cn1 89309894 VZQAWOXYKMDVAD-ZDUSSCGKSA-N 296.396 1.654 30 40 CDEB CN(C)CS/C(N)=N\[C@@H](O)C(Cl)(Cl)Cl 31912320 IUBAAKNJVPIKBE-BYPYZUCNSA-N 280.608 1.242 30 40 CDEB in-vitro N#Cc1ccc(C(F)(F)F)cc1S(N)(=O)=O 309076524 CERRDPWLQKANOJ-UHFFFAOYSA-N 250.201 1.224 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(C#N)CO)cc1 218368941 GYBJZYMZHPDJAM-QLFBSQMISA-N 293.388 1.652 30 40 CDEB C=CCN1C(=O)CC[C@@]12CCCN(C(=O)CCOC)CC2 96217901 JGXSBMYECHCCGQ-MRXNPFEDSA-N 294.395 1.583 30 40 CDEB COc1cc(O)c2c(c1)C1=CC(=O)C(O)=C[C@]1(C)OC2=O 13434235 YWYZLBQRCUAQAV-HNNXBMFYSA-N 288.255 1.738 30 40 CDEB N#CCSC1=NS(=O)(=O)c2cc(F)ccc2N1 12361148 XHAJCWPMWPEPFD-UHFFFAOYSA-N 271.298 1.553 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C)CC1 50079742 VLGHOBFYINTKSK-GFCCVEGCSA-N 273.336 1.100 30 40 CDEB Cc1ccc([C@@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)o1 40480157 CDBWRWUVHNDNHT-SECBINFHSA-N 288.307 1.030 30 40 CDEB COc1cccc(/C=N/[C@@H]2CCS(=O)(=O)C2)c1 16742126 BWJRPASGQDMJNE-KAQJVSAMSA-N 253.323 1.301 30 40 CDEB COC(CCNC1=CC(=O)c2ccccc2C1=O)OC 4262823 XARWXXBOTBELBC-UHFFFAOYSA-N 275.304 1.548 30 40 CDEB C#Cc1cccc(NC(=O)[C@H]2CCS(=O)(=O)C2)c1 32894983 IOIIJOYQFCKQMF-NSHDSACASA-N 263.318 1.041 30 40 CDEB C=CCN1CC[C@]2(CCCN(C[C@H]3CCOC3)C2)C1=O 107229236 YVWPKONUCFKMLR-ZBFHGGJFSA-N 278.396 1.523 30 40 CDEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/C(=O)NC(N)=O 100366728 MLLMQXXORLUJQT-HJSNHPNRSA-N 250.298 1.133 30 40 CDEB CCOC(=O)[C@@]1(C)O[C@H]1c1ccc2c(c1)OCO2 1733593 BRILFEZHPXQINW-AAEUAGOBSA-N 250.250 1.808 30 40 CDEB in-vitro CC(C)C[C@](C)(C#N)NC(=O)C1=NN(C)C(=O)CC1 58244010 SPAMGSIMCGJNHZ-CYBMUJFWSA-N 264.329 1.039 30 40 CDEB C[C@@H](O)CN1CC(=O)C(c2nc3ccccc3s2)=C1N 3444636 PUINGQKYNLOEAA-MRVPVSSYSA-N 289.360 1.189 30 40 CDEB CCOC(=O)[C@@H]1C(=O)N(O)C[C@@H]1c1ccc(F)cc1 3997631 QBFNJIRHZGGZRF-MNOVXSKESA-N 267.256 1.320 30 40 CDEB CN(C)C[C@H]1CN(Cc2ccc(C#N)cc2)CCO1 69817415 DATLRIAIZYAURJ-HNNXBMFYSA-N 259.353 1.321 30 40 CDEB CC(=O)c1ccc(N2CCN(CCC#N)CC2)cc1 16553708 YFKRZUNORJIAAZ-UHFFFAOYSA-N 257.337 1.925 30 40 CDEB CCCOc1ncccc1C/N=C(/N)NC(C)C 72272524 FKZCHRRGWYFUHS-UHFFFAOYSA-N 250.346 1.683 30 40 CDEB NC(=O)[C@@H]1CCCC[C@H]1NCC#Cc1ccc(F)cc1 97103559 ZBRPZNPNWVGHIT-HUUCEWRRSA-N 274.339 1.811 30 40 CDEB C=CCNC(=O)NC(=O)[C@H](C)Nc1cnn(C(C)(C)C)c1 97140017 MLBLARUNLDEWLH-JTQLQIEISA-N 293.371 1.450 30 40 CDEB C=CCc1cc(/C=N\NC(=S)NCC)cc(OC)c1O 409218945 LVQIUZIKHFTXAV-SXGWCWSVSA-N 293.392 1.947 30 40 CDEB CNC(=NC[C@H](C1CC1)N(C)Cc1ccccc1)NC 186890086 HCCFWXLQOQUOHH-OAHLLOKOSA-N 274.412 1.692 30 40 CDEB CSc1ncnc(N(C)Cc2cn(C)nc2C)c1C#N 72239491 BDYJSHZAIRGNBF-UHFFFAOYSA-N 288.380 1.749 30 40 CDEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1cccc([N+](=O)[O-])c1 96524524 IDRYMFKXFDLSHK-RWKJSZNZSA-N 286.309 1.596 30 40 CDEB CCC[C@@H]1CN(c2cnccc2C#N)CCN1CCOC 91680759 ZVVATRYBUMTGLD-OAHLLOKOSA-N 288.395 1.890 30 40 CDEB C=CCNc1nn(-c2ccccc2[N+](=O)[O-])nc1C#N 256048168 RDGCIMJOXDUTJZ-UHFFFAOYSA-N 270.252 1.645 30 40 CDEB Cc1ccnc(N2CCN(c3ccc(N)nc3)CC2)c1C#N 273396127 VSDZLLJPZDLLMU-UHFFFAOYSA-N 294.362 1.566 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1cccc([N+](=O)[O-])c1 87612239 UKAMQPHMDCRECT-POHAHGRESA-N 251.194 1.392 30 40 CDEB CC(C)CNC(=O)NC(=O)COc1ccc(C#N)cc1 5108699 CSHBBGGNSJLRFT-UHFFFAOYSA-N 275.308 1.419 30 40 CDEB N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100173678 NLTQCKKCLYXEFD-AUZPSNTRSA-N 264.284 1.870 30 40 CDEB CC/N=C(/NC[C@H](O)COc1cccc(C)c1)NC1CC1 75583404 GWMCZBNVNPVFJL-AWEZNQCLSA-N 291.395 1.452 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)[C@]2(C)O 4962889 IRPFOXRBPHCCTG-UIQMYNOKSA-N 280.320 1.341 30 40 CDEB C=CCNC(=O)c1ccc(NC[C@@H](O)CC(C)C)nc1 75610902 WASZXNSCMUZMDL-ZDUSSCGKSA-N 277.368 1.816 30 40 CDEB COCCCNC(=O)[C@@H](C#N)C(=O)c1ccc(F)cc1 103502776 NTILDPCYWWFTLR-LBPRGKRZSA-N 278.283 1.301 30 40 CDEB N#Cc1cccc(C(=O)NC[C@@H](O)C2CCOCC2)c1 77043930 QXEJBGYWLPGXEX-CQSZACIVSA-N 274.320 1.076 30 40 CDEB O=[N+]([O-])c1ccc(-c2nnc(SCC#CCO)o2)cc1 2367266 QYNTVPUSHPAHSS-UHFFFAOYSA-N 291.288 1.733 30 40 CDEB CCOCCCN/C(N)=N/C[C@H](O)c1ccc(Cl)cc1 69951846 BAWSGAUHWXLEAZ-ZDUSSCGKSA-N 299.802 1.704 30 40 CDEB C=CCNC(=O)CN1CCN([C@H]2C=CCCC2)CC1 65539418 LQZQWKNEIVQBEG-AWEZNQCLSA-N 263.385 1.015 30 40 CDEB O=C1c2ccccc2C(=O)C1(c1ccccn1)[N+](=O)[O-] 5488082 DQADSNIMUVZXAS-UHFFFAOYSA-N 268.228 1.633 30 40 CDEB COCCNC(=S)N/N=C1\C(O)=Nc2ccc(F)cc21 7040220 ZKXCFJMHMUYXFK-UHFFFAOYSA-N 296.327 1.242 30 40 CDEB CC(=O)Nc1cccc(OCCN=C(N(C)C)N(C)C)c1 97001394 LJOSUWQXPSHFSZ-UHFFFAOYSA-N 292.383 1.503 30 40 CDEB N#Cc1ccc(N2CCCS(=O)(=O)CC2)c([N+](=O)[O-])c1 72291259 DPRJYWHQRDFJHJ-UHFFFAOYSA-N 295.320 1.091 30 40 CDEB C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CCC#N 71890250 QHWQUWKUAQEFBH-LLVKDONJSA-N 253.346 1.841 30 40 CDEB C/N=C(/NCc1ccc(OC)cc1)NC[C@@H]1CCCO1 72717544 XOSAJGIBJLWZPR-AWEZNQCLSA-N 277.368 1.539 30 40 CDEB CN/C(=N/[C@@H](C)[C@H]1CCCO1)N1CCC(C)CC1 75138404 JPVURKBQWCRFLG-QWHCGFSZSA-N 253.390 1.861 30 40 CDEB C#CCCCCNC(=O)N1CC[C@@H](C(=O)OC)[C@H](C)C1 191070914 FFTJZUHOEQAPBA-CHWSQXEVSA-N 280.368 1.631 30 40 CDEB CCCC/N=C(\O)N[C@H](Cc1ccccc1)C(=O)O 82076693 QVISBXWXOIVWBT-GFCCVEGCSA-N 264.325 1.986 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2CC1CCOCC1 96057837 AOAPMWNDYAKGLB-ARFHVFGLSA-N 281.396 1.847 30 40 CDEB C=CCOC[C@H]1C[C@@H]2OCCN(C(=O)c3ccc[nH]3)[C@H]2C1 96082763 MOIJDMPRFAMNAO-SNPRPXQTSA-N 290.363 1.837 30 40 CDEB C=CCN1CCC(NC(=O)c2ccn(CC)n2)CC1 96182304 GPLISHSHDNYILU-UHFFFAOYSA-N 262.357 1.283 30 40 CDEB CC(C)(C)OC(=O)N1CCC=C(CCC(=O)NO)C1 257266118 MBQVQRVKFHYWRQ-UHFFFAOYSA-N 270.329 1.839 30 40 CDEB C=CCN(Cc1ccc(N)cc1)[C@]1(C)CCS(=O)(=O)C1 575421399 QHFXESYLBCZSLL-OAHLLOKOSA-N 294.420 1.834 30 40 CDEB N#CCN(C(=O)CSCc1ccncc1)C1CC1 58393265 XJLLRYFLLBFZDO-UHFFFAOYSA-N 261.350 1.829 30 40 CDEB C=C1C(=O)OC[C@@H]2C(C(=O)O)=C[C@H]3[C@@H](C)C(C)=C[C@@]123 5086386 CRWVSJINJPKGIZ-VCJARVCASA-N 260.289 1.939 30 40 CDEB O=C1Nc2ccccc2[C@]1(O)[C@@H]1CCCC/C1=N\O 13409588 OJIYDUKNRZAATI-CYAVNGHBSA-N 260.293 1.847 30 40 CDEB C=CCNC(=O)N1CC[C@H](COc2ccc(F)cn2)C1 1889130331 QXTASDRHHPGSIL-NSHDSACASA-N 279.315 1.817 30 40 CDEB C#CCOC[C@H]1CCCN(C(=O)COc2ccccc2)C1 49031657 WLJSEVDHGHLDMY-HNNXBMFYSA-N 287.359 1.954 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1nncs1 29783789 JLSNXJGCMYOOGB-QMMMGPOBSA-N 274.305 1.816 30 40 CDEB CN1CCO[C@H](CNCc2ccc(C#N)cc2F)C1 75605838 AHDJWTQZRFWCKO-CYBMUJFWSA-N 263.316 1.118 30 40 CDEB C=CCN(CC=C)C(=O)[C@@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 104184087 MOOWMUNTBJBNOB-YYHQMBLXSA-N 261.321 1.385 30 40 CDEB C[C@@H]1c2cccn2CCN1CC(=O)NC1(C#N)CCCC1 23706833 LMSJIDOXTNCKKN-CYBMUJFWSA-N 286.379 1.817 30 40 CDEB CC[N+](CC)(CC#CCO)CC#Cc1ccccc1 1792724 IPWVWWFXZCZTNH-UHFFFAOYSA-N 256.369 1.890 30 40 CDEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1 8037298 LLBQTXJNQFPFTA-LLVKDONJSA-N 274.320 1.350 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc[nH]n1 48798790 QTYLOVKTGLMKDX-VIFPVBQESA-N 256.265 1.687 30 40 CDEB N#Cc1ccc(NCc2cccc(OCC(N)=O)c2)cn1 91484855 BFIGQPQQRCSWNS-UHFFFAOYSA-N 282.303 1.429 30 40 CDEB COCCN1CCN(Cc2cccc(C#N)c2)C[C@H]1C 69948662 GXRNASUSBASGFH-CQSZACIVSA-N 273.380 1.711 30 40 CDEB CC(C)N(C(=O)Cn1cnc(C#N)n1)c1ccccc1 14142948 MWXKIXIIAKFIRV-UHFFFAOYSA-N 269.308 1.591 30 40 CDEB CCc1ncc2c(n1)CN(c1ncccc1C#N)CC2 72268319 JMDDCBYUQIDLCP-UHFFFAOYSA-N 265.320 1.868 30 40 CDEB N#CCCCS(=O)(=O)c1nnc2n1CCCCC2 97164093 XVKAAHSZWOEUEJ-UHFFFAOYSA-N 268.342 1.082 30 40 CDEB C=CCN(CC(=O)O)C(=O)Cc1ccc(F)c(F)c1 95047456 OLSGVHBQXSCOPS-UHFFFAOYSA-N 269.247 1.607 30 40 CDEB CCC[C@H](C#N)NS(=O)(=O)c1c(CC)nn(C)c1CC 89495786 DLLXOQYQACAUMM-SNVBAGLBSA-N 298.412 1.515 30 40 CDEB C=CCNc1nc2c(C)nn(C)c2c(=O)n1CC=C 32652717 FVKCMPRNAIJQKM-UHFFFAOYSA-N 259.313 1.222 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C(=O)O 218349881 YWCPAKUHKWWENN-JFGNBEQYSA-N 299.735 1.445 30 40 CDEB CC(C)(C)OC(=O)N[C@@H]1CCCN(CCC#N)C1 38213145 FDUYVOXLOKDFGZ-LLVKDONJSA-N 253.346 1.889 30 40 CDEB CC(C)[C@@H](C#N)N1CCN(C(=O)CCCCN(C)C)CC1 74251245 FIKMSPDZLAHMPB-OAHLLOKOSA-N 294.443 1.411 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc2c(c1)OCO2 242750355 ZNGLPYVIUIMOSE-GGZOMVNGSA-N 265.290 1.065 30 40 CDEB C[C@@H](C#N)CN(C)c1nc2ccccn2c1[N+](=O)[O-] 45802358 SRJMZGRPNFVBLB-VIFPVBQESA-N 259.269 1.838 30 40 CDEB CN(CC(=O)NCCC#N)c1c(F)cccc1F 49001460 RFXWUEQOSQILKT-UHFFFAOYSA-N 253.252 1.431 30 40 CDEB N#C[C@@H](CN1CCOCC1)[C@@H](O)c1ccc([N+](=O)[O-])cc1 58159399 KUKKZGBTFIUCQJ-JSGCOSHPSA-N 291.307 1.100 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C2\CO[C@H](C)C2)cc1 5706451 CANHQCIKIYJZOR-QGDAWOFLSA-N 268.338 1.438 30 40 CDEB C=CCN1C(=O)[C@@](O)(c2cnc(N)s2)c2ccccc21 6022237 GAOFQHHZSBOVCW-AWEZNQCLSA-N 287.344 1.494 30 40 CDEB CN(C)C1=C(N(C)N=O)C(=O)c2ccccc2C1=O 4311786 JSIROZBSAMQSRR-UHFFFAOYSA-N 259.265 1.452 30 40 CDEB C=CCNC(=O)C(=O)N[C@H](C)c1ccc(OC)cc1 6824242 ZPHAUZTWVMCSMZ-SNVBAGLBSA-N 262.309 1.175 30 40 CDEB C=CCNC(=S)N/N=C1/C(=O)N(CC)c2ccccc21 107863433 VASFLKKIJMBMQB-FOWTUZBSSA-N 288.376 1.407 30 40 CDEB CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)NCCCCC#N 76021137 LZYLDJHUBSJQNE-UTUOFQBUSA-N 265.357 1.793 30 40 CDEB CCCCCCN1C(=O)[C@@H]([N+](=O)[O-])[C@H]2C[C@H]1[C@@H]1OC[C@@H]2O1 100741792 WRSQMKVZNKWHLO-CUOUOBHDSA-N 298.339 1.184 30 40 CDEB N#CC1(NC(=O)CN2CCCNCC2)CCCCCC1 22115683 DCMULMYGEACRGO-UHFFFAOYSA-N 278.400 1.014 30 40 CDEB COCCNC(=O)CCNc1c(F)cc(C#N)cc1F 58278719 ICGXZDRLCMQFSE-UHFFFAOYSA-N 283.278 1.401 30 40 CDEB C=CCn1c(C)nnc1SCc1noc(C)n1 48325279 WTIJXDGFUVRDIZ-UHFFFAOYSA-N 251.315 1.756 30 40 CDEB N#Cc1ccc(NC(=O)N2CCN(C(=O)C3CC3)CC2)cc1 12918692 QPJXNWSZZDOHAD-UHFFFAOYSA-N 298.346 1.644 30 40 CDEB C/[N+]([O-])=C/c1cccc(-c2cccc(/C=[N+](/C)[O-])n2)n1 13556631 YXPVIKKUJXWUFV-XFQWXJFMSA-N 270.292 1.262 30 40 CDEB C[C@H](O)CN1CCN(Cc2cccc(C#N)c2)CC1 69968321 UGEPZKRJHVZHJR-ZDUSSCGKSA-N 259.353 1.057 30 40 CDEB CC(C)/N=C(\NCc1ccccn1)NC[C@@H]1CCCO1 78949470 STUMJVVBORBQGT-AWEZNQCLSA-N 276.384 1.704 30 40 CDEB CCOc1cc(/C=N\Nc2nc(C)cc(=O)[nH]2)ccc1O 73387646 LWVFJKCVSACKGN-NVNXTCNLSA-N 288.307 1.629 30 40 CDEB COC[C@H](C)C(=O)N1CC(Oc2ccc(C#N)cc2)C1 97378113 NPBWGFRHJFRCNA-NSHDSACASA-N 274.320 1.430 30 40 CDEB C=CCO[C@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2COC[C@@H]21 96185014 NKWAENKAEGHNAO-XHSDSOJGSA-N 298.342 1.600 30 40 CDEB N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C12CCC[C@H](C(F)(F)F)C2 17417821 QCJGSFGIQVZCKD-OCVGKHOMSA-N 299.252 1.661 30 40 CDEB N/C(=N\c1nc(=O)c2c([nH]1)CCCC2)N1CCCCC1 19819802 YILVCNSVLNDWOD-UHFFFAOYSA-N 275.356 1.081 30 40 CDEB N#Cc1cccc(C(=O)N[C@H]2CCN(C3CCOCC3)C2)c1 1888854566 BMYDSRMBLRCTHL-HNNXBMFYSA-N 299.374 1.541 30 40 CDEB CC(C)c1ccc(-n2ccn(CC#N)c(=O)c2=O)cc1 1888922046 XTVSADYSKMOBJQ-UHFFFAOYSA-N 269.304 1.646 30 40 CDEB N#Cc1ncn(Cc2nc(Cc3ccccc3)no2)n1 31653995 WESAMFFUZIDWJV-UHFFFAOYSA-N 266.264 1.172 30 40 CDEB N/N=C1\C[C@@H](c2ccccc2)Cc2n[nH]c(=O)cc21 297479 PUKVALDTEYMUKO-RXLYCMMBSA-N 254.293 1.163 30 40 CDEB C=CCOn1c(C)c(C(C)=O)c2c3no[n+]([O-])c3ccc21 2183576 XQZUYOZUCHYYMO-UHFFFAOYSA-N 287.275 1.542 30 40 CDEB COc1ccc(C(=NN=C(N)N)c2ccc(OC)cc2)cc1 6484201 WXKLHXOGOCZMGS-UHFFFAOYSA-N 298.346 1.730 30 40 CDEB CSCC[C@H](C(=O)O)N(CCC#N)CCC#N 8612521 JXPCJFWAMGPAQN-SNVBAGLBSA-N 255.343 1.322 30 40 CDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(CCN1CCCCC1)CCO2 107720889 VCJQRUJUSISBEZ-ZACQAIPSSA-N 294.439 1.907 30 40 CDEB N#Cc1ccc(NCCNC(=O)c2ccoc2)nc1 24932006 USHDQJAWIXOKIK-UHFFFAOYSA-N 256.265 1.388 30 40 CDEB CCN(C[C@H](C)C#N)Cn1nnc2ccccc2c1=O 58377029 RTCCAAVOSQXDKX-LLVKDONJSA-N 271.324 1.231 30 40 CDEB C[C@@](C#N)(NC(=O)COc1ccc(C#N)cc1)C1CC1 3324689 CXJDLYRXWIYZPO-HNNXBMFYSA-N 269.304 1.746 30 40 CDEB C=CCNC(=O)c1cc(S(C)(=O)=O)ccc1C 8316732 UYOBYZPENDEQBR-UHFFFAOYSA-N 253.323 1.314 30 40 CDEB N#CCCCN1CCC[C@@H]1C(=O)N1CCSCC1 67118005 RYWBKAXXGDHOAD-GFCCVEGCSA-N 267.398 1.330 30 40 CDEB C=CCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(C)nc21 36617268 PZUIWMUUEFBIKD-UHFFFAOYSA-N 277.305 1.647 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(=O)O 218350256 OAEXGJZQVNPESP-HOSYDEDBSA-N 299.735 1.445 30 40 CDEB CCc1ccc([C@@H]2[C@H](C=O)[C@@H]2S(C)(=O)=O)cc1 218612028 DOMIWJIYVUDXMQ-XQQFMLRXSA-N 252.335 1.575 30 40 CDEB CC/N=C(\NCC)NCC[C@@](C)(O)c1ccccc1 186025365 BLUORDMMBAGQLS-OAHLLOKOSA-N 263.385 1.859 30 40 CDEB CC(C)S(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1cnn(C)c1 78556569 HDQXDVMUXCEBRG-ZJUUUORDSA-N 271.342 1.218 30 40 CDEB C=CCNC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1C 225929107 NGBBOGQQDQPSCA-UHFFFAOYSA-N 296.392 1.226 30 40 CDEB C[C@H](C#N)N1CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 195559734 BTUCIEQSCASBTK-YPMHNXCESA-N 284.319 1.051 30 40 CDEB C=CCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccc(C)cc1 96181573 ZATMLICJNZHEPP-HUUCEWRRSA-N 288.347 1.196 30 40 CDEB Cc1cccc(-n2nc(C#N)c(N3CCOCC3)n2)c1 256047741 OHTABNXNNSAQPI-UHFFFAOYSA-N 269.308 1.284 30 40 CDEB Cc1cccc(NS(=O)(=O)c2cnn(C)c2)c1C#N 95463438 GGNCMHDGEWZIMO-UHFFFAOYSA-N 276.321 1.401 30 40 CDEB N#Cc1nc2c(C#N)c(N)n(Cc3ccccc3)c2nc1C#N 4749506 PALMFJSUWCFFKJ-UHFFFAOYSA-N 299.297 1.677 30 40 CDEB CC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1F 307736899 SXYZSBJGYFAAGI-UHFFFAOYSA-N 265.093 1.723 30 40 CDEB C=CCNC(=O)[C@H]1C=CCN1C(=O)c1cccs1 19016077 TZISIPLTIOMXBN-SNVBAGLBSA-N 262.334 1.431 30 40 CDEB C[C@](C#N)(NC(=O)Cn1cnc2ccccc2c1=O)C1CC1 6086892 QIURPCVIYRLXRZ-MRXNPFEDSA-N 296.330 1.205 30 40 CDEB CC[C@@]1(C)C(=O)C=C2C(=COC(CO)=C2C)[C@H]1O 2332242460 SZNSMLWLNXEBLW-KGLIPLIRSA-N 250.294 1.453 30 40 CDEB COC1(OC)[C@H](C#N)[C@@H](c2ccco2)C1(OC)OC 340839 SYHIVKLQRICYOM-KOLCDFICSA-N 267.281 1.495 30 40 CDEB CN(C)S(=O)(=O)c1ccc(N/N=C/c2ccco2)cc1 32624673 MNFTTYRFYQUQIM-GXDHUFHOSA-N 293.348 1.976 30 40 CDEB COC(=O)[C@H](NC(=O)c1ccc(C#N)cc1)C(C)C 32721191 KENSZYSMIPXTKB-GFCCVEGCSA-N 260.293 1.486 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H]1C[C@@H]1C 6640641 QHQPCIZCMMZYFN-KWBADKCTSA-N 252.314 1.240 30 40 CDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(C)c(F)c1 103503040 UGSGIRKMTQEXLI-CMPLNLGQSA-N 292.310 1.608 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)C3(CCCCC3)[C@@]12C#N 100121063 NPRBNBVEAFMMEW-CHWSQXEVSA-N 274.324 1.288 30 40 CDEB CCC/C(=N\OCC)[C@H]1C(=O)CC[C@@H](C(=O)OC)C1=O 103542074 UJBBPEOBBWTTJS-USGOVALMSA-N 283.324 1.516 30 40 CDEB COc1cc(C(=O)/C(C)=N/O)cc([N+](=O)[O-])c1OC 104333433 GPXQMGFDQYHTSP-WUXMJOGZSA-N 268.225 1.645 30 40 CDEB N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1F 12583769 NXINMURAKBQCEM-UHFFFAOYSA-N 278.308 1.920 30 40 CDEB Cc1nc(CN2CCC[C@@H](N[C@H](C)CC#N)C2)no1 106662173 INQVAVSBEKHBOJ-ZYHUDNBSSA-N 263.345 1.234 30 40 CDEB CCOc1cc(CN/C(N)=N/C[C@H]2CCCO2)ccn1 58304740 NKWKMHMMCQJTPY-GFCCVEGCSA-N 278.356 1.064 30 40 CDEB N#Cc1cccc(Cn2nnn(-c3cccs3)c2=O)c1 10814805 ARTHLUDPMDDBGQ-UHFFFAOYSA-N 283.316 1.410 30 40 CDEB CN(CC(=O)NC(C)(C)C)C(=O)/C=C/c1ccc(C#N)cc1 12922533 ISRRKJJFIXVBIV-MDZDMXLPSA-N 299.374 1.945 30 40 CDEB CN(C)C[C@@H]1CN(Cc2ccccc2C#N)CCO1 69973908 PZEFSNQZUBRGSC-OAHLLOKOSA-N 259.353 1.321 30 40 CDEB CC1=CC(=O)C2=C(C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 3984022 YMUOZXZDDBRJEP-HBYJKHNMSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro CCOC(=O)NC(=O)/C(C#N)=N\Nc1ccc(Cl)cc1 5473127 LNUCKPDKUPPDSU-YVLHZVERSA-N 294.698 1.904 30 40 CDEB N#Cc1ccc(NC(=O)COC(=O)c2ccccc2N)cc1 6971660 IQRRUQVXKYRNOG-UHFFFAOYSA-N 295.298 1.936 30 40 CDEB CC1CCN(S(=O)(=O)c2ccccc2C#N)CC1 7376311 VTECFAAEWQKXGO-UHFFFAOYSA-N 264.350 1.979 30 40 CDEB Cc1nnc(N/N=C/c2ccc(-n3ccnc3)cc2)[nH]c1=O 7900177 NUMGSIYQWSWDQL-LZYBPNLTSA-N 295.306 1.105 30 40 CDEB Cc1ccc(CN2C(=O)CC[C@H]2C(=O)NCCCC#N)cc1 96009683 MKDUGHJKLPFRCL-HNNXBMFYSA-N 299.374 1.906 30 40 CDEB C#CCN(CC#CC)Cc1nccn1CC(F)(F)F 96443488 ITZXAJHHMZZJDB-UHFFFAOYSA-N 269.270 1.904 30 40 CDEB CC(C)N(CC#N)C(=O)c1cccc(-n2cccn2)n1 96467139 GCWRFVIKCAOSIW-UHFFFAOYSA-N 269.308 1.641 30 40 CDEB C[C@@H]([C@H](C)S(C)(=O)=O)N(C)Cc1ccc(C#N)cc1F 71904624 GGQYVLSORNQSCU-QWRGUYRKSA-N 298.383 1.951 30 40 CDEB N#Cc1ccc(N2CCC[C@@H](Sc3ncn[nH]3)C2=O)cc1 97233453 LCQNULSZVYGWJM-GFCCVEGCSA-N 299.359 1.964 30 40 CDEB C=CCOc1ccc(NC(=O)C(=O)N[C@@H](CC)CO)cc1 408709806 XEYJNQODONJJNL-NSHDSACASA-N 292.335 1.077 30 40 CDEB COc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218066222 RKXMMDDJIQLZSE-NWDGAFQWSA-N 276.317 1.239 30 40 CDEB C=CCN1C(=O)CCC12CCN([C@@H]1CCOC1)CC2 96228083 ZEXIDAKUBXSIOH-CYBMUJFWSA-N 264.369 1.418 30 40 CDEB C[C@H]1CN(CCCCNc2nccnc2C#N)C[C@H](C)O1 96461260 RBPDTSLFKGEYFP-STQMWFEESA-N 289.383 1.650 30 40 CDEB C=CCNc1nn(-c2ccc(C)cc2)nc1C(=O)O 256048493 TZYSOEVTXZHXQD-UHFFFAOYSA-N 258.281 1.872 30 40 CDEB CC(C)N/C(=N/[C@H]1C[C@H]2CC[C@H]1C2)NCC(=O)N(C)C 253370832 WXHQXVLODQAZGO-AVGNSLFASA-N 280.416 1.207 30 40 CDEB CCn1nc2c(cc1=O)CN(c1ncccc1C#N)CC2 72302181 YMQABEMUCAWSRT-UHFFFAOYSA-N 281.319 1.093 30 40 CDEB Cc1cc([N+](=O)[O-])nn1C[C@H](O)c1ccc(C#N)cc1 195562220 LBADVBGOKMLAEG-LBPRGKRZSA-N 272.264 1.705 30 40 CDEB COc1ccc(/C=N/Nc2nonc2N)cc1OC 4320861 BXNHKHPZVOICLM-AWNIVKPZSA-N 263.257 1.115 30 40 CDEB Nc1cc(N)nc(S[C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1 5338009 ZLASKWGKWNXUTG-ZCLLTDEVSA-N 265.342 1.362 30 40 CDEB CCOC(=O)c1nn(-c2ccccc2)cc1/C=N/O 32938008 DRGVSDRFDDWPSJ-RIYZIHGNSA-N 259.265 1.857 30 40 CDEB in-vitro C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 5566092 CVWXLIFTNILJFS-YHYXMXQVSA-N 268.185 1.375 30 40 CDEB Cn1c(Cc2ccccc2)[n+](CC(N)=O)c2ccccc21 3073832 CSCUVAPUTSYLQH-UHFFFAOYSA-O 280.351 1.542 30 40 CDEB C=CCN1C(=O)CN(c2ccc(OC)cc2)C1=S 2799109 HFEWYWYNNWDLGS-UHFFFAOYSA-N 262.334 1.815 30 40 CDEB C[C@@H](Oc1ccccc1C#N)C(=O)N(CC(=O)O)C1CC1 37589284 NMBXUWBKFAICOC-SNVBAGLBSA-N 288.303 1.401 30 40 CDEB C/N=C(/N)NCc1ccc(-n2cnc3ccccc32)nc1 58289330 UVPGLBCSHZVHOE-UHFFFAOYSA-N 280.335 1.455 30 40 CDEB C[C@H]1CO[C@H](C)CN1S(=O)(=O)c1cccc(C#N)c1 28058046 JDLLDXDHKPYDDU-WDEREUQCSA-N 280.349 1.356 30 40 CDEB CN(C)c1cc(N/N=C/c2ccco2)nc(N(C)C)n1 4119298 CNYBDQYBKLTMQK-NTEUORMPSA-N 274.328 1.648 30 40 CDEB Cc1cc(C)n(C2CN(c3ccc(C#N)cn3)C2)n1 69514055 YDVXWEZHPICZES-UHFFFAOYSA-N 253.309 1.828 30 40 CDEB C#CCNC(=O)CSc1ccc([N+](=O)[O-])cc1 14068817 CSBQHVUJDOCOPD-UHFFFAOYSA-N 250.279 1.436 30 40 CDEB C[C@@H]1CN(S(=O)(=O)CCCCC#N)C[C@@H](C)O1 65562115 MJNYHQHWVIHMOP-GHMZBOCLSA-N 260.359 1.119 30 40 CDEB C#CCNC(=O)COc1ccc(F)c2c1C(=O)C[C@@H]2C 14122275 YLEMSFXBHOBPDE-VIFPVBQESA-N 275.279 1.644 30 40 CDEB CCNS(=O)(=O)[C@H]1CCN(Cc2cc(C#N)cs2)C1 97051693 YATPWSPDSQPXFJ-LBPRGKRZSA-N 299.421 1.133 30 40 CDEB C#CCNc1ccccc1C(=O)N1CCC[C@@H]1CO 83812689 UAVBDHGOEUSYPL-GFCCVEGCSA-N 258.321 1.329 30 40 CDEB C#CCNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-] 97096637 SKMNQKFVOYCPBP-UHFFFAOYSA-N 260.296 1.105 30 40 CDEB N#CC1(NC(=O)COc2ccc(N3CCCC3=O)cc2)CC1 84405176 DWMGXYONJNBISX-UHFFFAOYSA-N 299.330 1.365 30 40 CDEB C#CC[C@H](NC(=O)Nc1ccc(CC)c(F)c1)C(N)=O 95942694 AJXQAZXMOJPQKU-LBPRGKRZSA-N 277.299 1.387 30 40 CDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1cccc([N+](=O)[O-])c1 96524523 IDRYMFKXFDLSHK-WYNUBKAASA-N 286.309 1.596 30 40 CDEB C=CCn1c2c(ccc1=O)CCN(C(=O)C1CCC1)CC2 96196680 LQGVSXLFEOFDPX-UHFFFAOYSA-N 286.375 1.762 30 40 CDEB C=CCNC(=O)c1cc(C(C)C)nc(N2CCOCC2)n1 96100993 YUVDWFUBSKUTSZ-UHFFFAOYSA-N 290.367 1.352 30 40 CDEB Cc1nc(CNC(=O)/C=C/c2cccc(C#N)c2)no1 96412408 NHRVFGZSYGONQH-AATRIKPKSA-N 268.276 1.579 30 40 CDEB Cc1csc([C@H](C#N)C(=O)NCc2ccco2)n1 95443919 UOBVNSSOYVLZOX-SNVBAGLBSA-N 261.306 1.968 30 40 CDEB CS(=O)(=O)[C@@H]1CCC[C@@H](Nc2nccnc2C#N)C1 77235643 VHZLSHNCOGJVTD-NXEZZACHSA-N 280.353 1.116 30 40 CDEB N#Cc1c(CN2CCS(=O)(=O)CC2)cn2ccccc12 96404021 ASZIFAZSBVQYIV-UHFFFAOYSA-N 289.360 1.041 30 40 CDEB N#Cc1cccc(S(=O)(=O)NCC[C@@H]2CCCO2)c1 24433227 PSVJEHSUGFOTNL-LBPRGKRZSA-N 280.349 1.406 30 40 CDEB C[C@@H]1C[C@@H](NN(C)C)C(C#N)(C#N)[C@H](C)C1(C#N)C#N 19166903 HNRKSQOOEKHDGT-IJLUTSLNSA-N 270.340 1.164 30 40 CDEB O=C1C(CN2CCCCC2)=C/C(=N/O)c2cccnc21 100887735 KRLSYYVBUPYLOL-LGMDPLHJSA-N 271.320 1.869 30 40 CDEB CN1C(=O)CS/C1=N/c1ccc(C(=O)O)cc1 8663886 CNLOWWANPPCFLQ-VAWYXSNFSA-N 250.279 1.578 30 40 CDEB CC1(C)OC(=O)C2=C1NC(=O)C[C@H]2c1ccc(C#N)cc1 101706850 HDCGSTLZEKUHFI-NSHDSACASA-N 282.299 1.751 30 40 CDEB Cc1c(C(=O)N2CCO[C@@H](C#N)C2)cnn1C(C)C 92416004 RYFCVIARKXYVJF-NSHDSACASA-N 262.313 1.137 30 40 CDEB COC(=O)CN(CC#N)C(=O)Cc1ccc(C)cc1 96414480 NJXULTVSOXJZKS-UHFFFAOYSA-N 260.293 1.063 30 40 CDEB CC(C)C[C@H](C(=O)NCC#N)N1CCCCC1=O 87233654 PRCVTIPBHWSOJJ-LLVKDONJSA-N 251.330 1.053 30 40 CDEB Cn1cc(C(N)=O)c(NCc2ccc(F)c(C#N)c2)n1 97048085 YSOAPUZHZOYMAE-UHFFFAOYSA-N 273.271 1.142 30 40 CDEB CC1(C)CN(c2ccc(S(N)(=O)=O)cc2C#N)C1(C)C 95429671 BETRIJPSMUAMJP-UHFFFAOYSA-N 293.392 1.830 30 40 CDEB CCn1cc(S(=O)(=O)/N=C(\O)C(C)(C)C)cn1 96453133 NTBJMZCPWZTPNA-UHFFFAOYSA-N 259.331 1.594 30 40 CDEB CC(C)n1cc(C#Cc2cnn(C)c2)c(C(=O)O)n1 96525717 IFTRXOHDKOPIIW-UHFFFAOYSA-N 258.281 1.296 30 40 CDEB COc1ccc(C#N)cc1Cn1c(C)nc(C#N)c1C#N 97104465 LETMFKUMOFBGOR-UHFFFAOYSA-N 277.287 1.863 30 40 CDEB CCCCNC(=O)N1CCN(C2CC2)[C@@H](C#N)C1 95395547 LXMHAGJCWYHTMN-LBPRGKRZSA-N 250.346 1.168 30 40 CDEB C=CC[C@]1([C@@H](C)CCC)C(=O)NC(=S)N(C)C1=O 5561104 UGYQKRNDEUWFCM-ZANVPECISA-N 268.382 1.858 30 40 CDEB C/N=C(\SCc1ccc(C)cc1)N1CCC(=O)N1 12954780 ZTIQPUKWOGUUJD-YPKPFQOOSA-N 263.366 1.951 30 40 CDEB Cc1nc(NCCCO)c(C#N)c(C)c1[N+](=O)[O-] 19854734 IYVSWZLRIUYHEJ-UHFFFAOYSA-N 250.258 1.273 30 40 CDEB COc1cc(OC)c(C(=O)OCC#N)cc1OC 3326925 VEXSDWYREUIHAB-UHFFFAOYSA-N 251.238 1.393 30 40 CDEB N#Cc1ccnc(N2CC(COc3cccnc3)C2)n1 2298049107 BHHKSEMKBLJQJX-UHFFFAOYSA-N 267.292 1.258 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1ccccc1Cl 351029 RTXCRBKGWWYHHU-NSHDSACASA-N 281.695 1.574 30 40 CDEB CN(C)/C=N/c1ncc(C(=O)c2c[nH]c(C=O)c2)s1 100914826 YCKRKHVPYYNOSI-VIZOYTHASA-N 276.321 1.736 30 40 CDEB CC(C)OC(=O)CCNC(=O)C1(C#N)CCCC1 41999971 OCOXHCIWRRNTMW-UHFFFAOYSA-N 252.314 1.528 30 40 CDEB CNC(=O)[C@@H]1CCCN1C(=O)/C=C/c1cccc(C#N)c1 104359509 DOXFNMBRTVBBKL-NPQIQWPPSA-N 283.331 1.308 30 40 CDEB COC(=O)/C(O)=C/C(=N\N)c1ccc(Cl)cc1 20120520 QTHKOKUBWZNKCM-QGHFCHCFSA-N 254.673 1.618 30 40 CDEB CCOc1ccc(OC)c(C(=O)/C=C(\O)C(=O)O)c1 106679683 QPEWBARBUCCMQW-XFFZJAGNSA-N 266.249 1.803 30 40 CDEB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC#N)cc1 3359936 WIGQHLCKNNHOBC-UHFFFAOYSA-N 296.348 1.397 30 40 CDEB C=CC/N=C(\N)NCc1ccc(OC)c(OC)c1OC 58184995 IVDCXMIGTGGLKE-UHFFFAOYSA-N 279.340 1.303 30 40 CDEB CCC(CC)(NCC(=O)Nc1cccc(C#N)c1)C(N)=O 58168027 UZXSVAMSTFRNPF-UHFFFAOYSA-N 288.351 1.130 30 40 CDEB C[C@@]1(C2CC2)NC(=O)N(Cc2ccc(C#N)cc2F)C1=O 10927374 ATLMATDTIDMSRF-HNNXBMFYSA-N 287.294 1.918 30 40 CDEB Cc1ncc([N+](=O)[O-])n1CC(=O)N(CC#N)c1ccccc1 69562688 KAZBSPLFSWEWDC-UHFFFAOYSA-N 299.290 1.657 30 40 CDEB CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)NCC)C1=O 48557457 QNIVEUMGOJQUGZ-OAHLLOKOSA-N 297.399 1.794 30 40 CDEB COc1ccc(N/C(N)=N/CCCN2CCOCC2)cc1 69514215 KTDLUMPBPHNKAQ-UHFFFAOYSA-N 292.383 1.144 30 40 CDEB N#Cc1ncn(CCC(=O)N2CCc3ccccc32)n1 12974148 MZWGXVRLYPVUJU-UHFFFAOYSA-N 267.292 1.129 30 40 CDEB CC(C)c1nc(OCC(N)=O)c(C#N)c2c1CCC2 13689425 SPIYRWSFWSVBRT-UHFFFAOYSA-N 259.309 1.429 30 40 CDEB O=C1CCCC2=C1[C@@H](c1ccc(O)c(O)c1)n1nnnc1N2 18196045 OUBVMWHTUYAMQF-CYBMUJFWSA-N 299.290 1.106 30 40 CDEB C=CCN1CC(=O)C(c2nc3ccc(C)cc3[nH]2)=C1N 5182893 WSHCEUSVKCONGK-UHFFFAOYSA-N 268.320 1.569 30 40 CDEB C#CCNC(=O)NC1CCN(c2ccc(OC)cc2)CC1 65576165 HUTZILGPLHPEDI-UHFFFAOYSA-N 287.363 1.596 30 40 CDEB C=CCNC(=O)CN[C@@H](C)c1ccc2c(c1)OCCO2 16046918 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195578597 SAOXALPSSFGSAN-UHFFFAOYSA-N 277.280 1.893 30 40 CDEB COC(=O)C[C@@H]1CN(Cc2ccccc2C#N)CCO1 96455367 KNPJGCLHYNTDBD-CQSZACIVSA-N 274.320 1.322 30 40 CDEB N#Cc1ccnc(OC[C@H]2CCCN(C(=O)C3CC3)C2)c1 1776001325 MFZLGMCWJFXHQN-ZDUSSCGKSA-N 285.347 1.981 30 40 CDEB C=CCN[C@@H](CC(=O)Nc1ccc(O)cc1C)C(=O)O 10186486 MOMBLSGDOPLAKV-LBPRGKRZSA-N 278.308 1.258 30 40 CDEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccncc1 147750 XNASTONHZQGQSH-LBPRGKRZSA-N 255.281 1.551 30 40 CDEB N#Cc1ccc(NCc2ccc(S(N)(=O)=O)cc2)nc1 36999017 ITGNLZXMWFPCEN-UHFFFAOYSA-N 288.332 1.213 30 40 CDEB N#Cc1cccnc1NCCNC(=O)Nc1ccccn1 47114893 KTXXTKRSKOPENU-UHFFFAOYSA-N 282.307 1.582 30 40 CDEB C#CCN1CCN(C(=O)OCc2ccccc2)CC1 26898588 ZNRCOCGVSCLGLN-UHFFFAOYSA-N 258.321 1.574 30 40 CDEB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)Nc1cccc(C#N)c1 36397277 ZMMHADHQLLVHKF-MFKMUULPSA-N 271.320 1.659 30 40 CDEB COc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1OC 6441678 YKJXRXICNLXMEC-GYBQTFJISA-N 283.349 1.310 30 40 CDEB CCCN1C(=O)N/C(=C/c2ccc(C#N)cc2)C1=O 4698907 REKISOSBDZLRHV-XYOKQWHBSA-N 255.277 1.861 30 40 CDEB C=CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] 5637582 REJNRAMSFIXZDO-UHFFFAOYSA-N 256.283 1.596 30 40 CDEB C#CCn1c([C@@H]2CC(=O)N(C)C2)nc2ccccc21 4945576 PPLSXOOUHKZODA-LLVKDONJSA-N 253.305 1.615 30 40 CDEB N#Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 19488828 XNLAYXFXWXYRNR-LLVKDONJSA-N 266.322 1.016 30 40 CDEB in-vitro C=CCNC(=O)N1CCN(c2ccccc2F)CC1 9117657 XGBOLIQQOMGRSB-UHFFFAOYSA-N 263.316 1.843 30 40 CDEB CC(C)Cn1c(S[C@@H](C)C#N)nnc1N1CCOCC1 8185702 KIUIXGXKYSQIIE-NSHDSACASA-N 295.412 1.775 30 40 CDEB COC(=O)C1(C(=O)N[C@H](C)c2ccc(C#N)cc2)CC1 97146446 RANBCKDMXABUDI-SNVBAGLBSA-N 272.304 1.689 30 40 CDEB CC(C)OC(=O)COc1ccc(/C=N/n2cnnc2)cc1 409187188 NDTPEVZZORAEFO-REZTVBANSA-N 288.307 1.491 30 40 CDEB CCOC(OCC)/C(=C/N(C)C)N=C(C#N)C#N 31771689 CBFAAXLNNUZWRM-LUAWRHEFSA-N 250.302 1.277 30 40 CDEB Cc1ccc(N(CCC#N)C(=O)[C@H]2COCCO2)cc1C 79000261 ZOPDZYWLUWTBTG-OAHLLOKOSA-N 288.347 1.966 30 40 CDEB CCOC(=O)/C(=N\Nc1ccccc1)c1c[nH]cn1 71405177 BDQAAIFGSLOWAQ-ATVHPVEESA-N 258.281 1.789 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C#N)CO 225650794 FOVKLPXDQKYJKZ-MGPQQGTHSA-N 279.361 1.398 30 40 CDEB C/N=C(\NCCSC)NCCc1ccc(OC)cc1 225387803 INEUXQIVKDPOSH-UHFFFAOYSA-N 281.425 1.766 30 40 CDEB CCc1occc1/C(O)=N/C[C@@H]1CCCCN1CCO 331297649 DAVUNWVPEQJBGD-LBPRGKRZSA-N 280.368 1.993 30 40 CDEB CCOc1cc2c(cc1Cn1cnc(C#N)n1)O[C@H](C)C2 96408044 IXRZMTQGTWXHDT-SNVBAGLBSA-N 284.319 1.920 30 40 CDEB CC[C@@H](C#N)NC(=O)[C@@H](C)NC(=O)c1cccs1 69377452 LVPQDROEJYIEGI-BDAKNGLRSA-N 265.338 1.285 30 40 CDEB CCN1CCC[C@@H]1CNCc1cc(C#N)n(C)c1C 23248805 VLVOPXKEJDMYJW-CQSZACIVSA-N 260.385 1.779 30 40 CDEB COc1cnc(O[C@H]2CCN(c3cccnc3C#N)C2)nc1 2086968254 RJKXVDMTHSZLPS-NSHDSACASA-N 297.318 1.410 30 40 CDEB CC(C)N1CCO[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]21 1565547749 RVJUDWHFPLDCLU-UONOGXRCSA-N 291.395 1.390 30 40 CDEB COC(=O)/C(=N\Nc1ccccc1Cl)C(C)=O 100273820 HVZDJWYSCLYOSW-UVTDQMKNSA-N 254.673 1.870 30 40 CDEB COc1ccccc1N/C(N)=N\c1nc(=O)c(C)c(C)[nH]1 20503574 OWZBACXNQXZRBQ-UHFFFAOYSA-N 287.323 1.454 30 40 CDEB CCOC(=O)c1cn2c([nH]c3ccccc32)c(C#N)c1=O 103015605 JZLDKBVESWQPPU-UHFFFAOYSA-N 281.271 1.829 30 40 CDEB Cc1nc2c(Nc3ccc(C#N)cc3)nc(N)nc2n1C 57279216 RMEWIWGALBUKTE-UHFFFAOYSA-N 279.307 1.869 30 40 CDEB C=CCc1cc(/C=N/NC(N)=S)cc(OCC)c1O 59247782 ZJVYUIYTOTUTHY-OVCLIPMQSA-N 279.365 1.687 30 40 CDEB N#Cc1ccc(N2CCC(c3ccnn3CCO)CC2)nc1 58328943 NDOMYOSARNSVPS-UHFFFAOYSA-N 297.362 1.526 30 40 CDEB Cc1[nH]c2nc(C(F)(F)F)nn2c(=O)c1CCC#N 100071750 CHTFGKMPRVAFKV-UHFFFAOYSA-N 271.202 1.201 30 40 CDEB C#CCN(CCCOc1ccc(F)cc1)S(C)(=O)=O 65575315 SWRKXLBUUBPSDG-UHFFFAOYSA-N 285.340 1.489 30 40 CDEB CNC(=S)N/N=C/c1cc(OC)ccc1OC 4599777 RSKVKZQENCCYPG-NTUHNPAUSA-N 253.327 1.132 30 40 CDEB C=CCn1ccn(-c2cc(Cl)ccc2OC)c(=O)c1=O 22726087 KCESICBEMVSYEH-UHFFFAOYSA-N 292.722 1.847 30 40 CDEB N#C[C@@H]1COCCN1C(=O)[C@H]1SCCc2sccc21 89885369 RGSOTLWCDUTOES-SKDRFNHKSA-N 294.401 1.829 30 40 CDEB CCOc1c(OC)cc(/C=N\n2cnnc2)cc1[N+](=O)[O-] 33690925 SQWKAZPTJQKIBN-UUASQNMZSA-N 291.267 1.476 30 40 CDEB C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@]1(C)O[C@]13CC[C@](C)(O)[C@@H]23 669679200 IFWNFKWDSMXFLK-RSTLPKAASA-N 264.321 1.567 30 40 CDEB N#C[C@H]1CCC[C@@H](NCCS(=O)(=O)NCC2CCC2)C1 192987619 UPLGITQIKPJLEM-UONOGXRCSA-N 299.440 1.378 30 40 CDEB C[C@H]1CCCN(/C(N)=N/C[C@@H]2CCCCS2(=O)=O)C1 195559377 JRMZZWOQJWYQFJ-RYUDHWBXSA-N 287.429 1.000 30 40 CDEB Cc1cc(C#N)ccc1S(=O)(=O)NC(=O)C(C)C 195577085 QSFHPZWTZZIXNL-UHFFFAOYSA-N 266.322 1.328 30 40 CDEB CCOc1cc(CN=C(NC)NC)ccc1OC(F)F 97199646 XUBCYMJSERMUMI-UHFFFAOYSA-N 287.310 1.982 30 40 CDEB CCO[C@@H](C)c1nc(Cn2cnc(C#N)n2)cs1 96418318 BHOWWVVJTNTDTI-QMMMGPOBSA-N 263.326 1.752 30 40 CDEB Cc1ccn(CCn2c(C)csc2=O)c(=O)c1C#N 97141173 DBUJLPVGKUQJBB-UHFFFAOYSA-N 275.333 1.260 30 40 CDEB CSc1n[nH]c(NC(=O)c2ccncc2)c1C#N 5237339 WAGUIIZYFZLREG-UHFFFAOYSA-N 259.294 1.651 30 40 CDEB C=C1[C@@H](O)C[C@@H]2[C@H](O)[C@]3(C)CCC(C)(C)[C@@H]3[C@@]12O 5410982 MSSZYRMGVCIJLX-PIHSVORRSA-N 252.354 1.472 30 40 CDEB COc1cnc(O[C@@H]2CCN(c3cccnc3C#N)C2)nc1 2086968253 RJKXVDMTHSZLPS-LLVKDONJSA-N 297.318 1.410 30 40 CDEB CC(C)[C@@H](c1c(O)nc(=S)[nH]c1O)C(C#N)C#N 4136366 SFFRJDQSOGANKD-SSDOTTSWSA-N 264.310 1.953 30 40 CDEB COS(=O)(=O)c1ccc(N2CCCC2=O)cc1 3160239 YRYVOYWROQFOOY-UHFFFAOYSA-N 255.295 1.149 30 40 CDEB COc1cc(C#N)cc(Br)c1OCC(N)=O 6180854 VRZQJRYTHLHBMI-UHFFFAOYSA-N 285.097 1.193 30 40 CDEB NC(=S)N/N=C/c1c(O)nc2ccc(Cl)cc2c1O 8648344 WTSGGODUWSNKIN-LNKIKWGQSA-N 296.739 1.467 30 40 CDEB [N-]=[N+]=Nc1ccc(C(=O)NCCc2c[nH]cn2)cn1 108515300 UAVBNSVWFOEUKX-UHFFFAOYSA-N 257.257 1.719 30 40 CDEB C=CCCC(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1 76377916 WYAOGJJIBNCEOK-GHMZBOCLSA-N 259.371 1.425 30 40 CDEB CN(Cc1cnn(C)c1)C(=O)CCc1ccc(C#N)cc1 25049267 YJEHHOHIVFJGED-UHFFFAOYSA-N 282.347 1.883 30 40 CDEB CC[C@@H](C)NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 57964256 KWZLSVCWKHAYMI-SNVBAGLBSA-N 283.335 1.854 30 40 CDEB C[C@@H](NC(=O)Nc1cccc(C#N)c1)C(=O)NC(C)(C)C 58048346 CLQMIMHPLKTMKP-SNVBAGLBSA-N 288.351 1.983 30 40 CDEB CCOC(=O)/C(C#N)=N/Nc1ccccc1C(=O)O 2310485 QTKLKPFTUVLLJF-XNTDXEJSSA-N 261.237 1.239 30 40 CDEB N#Cc1ccc(N2CCC[C@@H](NC(=O)C3CC3)C2)cn1 1058097314 ZOJLWPUBNAGXCP-CYBMUJFWSA-N 270.336 1.448 30 40 CDEB N/C(=N\OC(=O)[C@@H]1CCCO1)c1ccc(Cl)cc1 5073258 VADNRRLJOYAYNX-JTQLQIEISA-N 268.700 1.683 30 40 CDEB CCOC(=O)c1nnsc1N/N=C/c1cccc(O)c1 4478099 ZXYZSWBCEKCGMC-NTUHNPAUSA-N 292.320 1.866 30 40 CDEB C=C(C)CN[C@H](CS(C)(=O)=O)c1ccccc1 97033671 IYFHXEXMOMZDQB-CYBMUJFWSA-N 253.367 1.938 30 40 CDEB C#CCNC(=O)N[C@H](C)[C@H](O)c1c(F)cccc1F 97009875 MDRREDPSMYDVJD-PELKAZGASA-N 268.263 1.319 30 40 CDEB N/C(=N/CC1(c2c(F)cccc2F)CC1)N1CCOCC1 97230479 UTTFUULUXAJKDA-UHFFFAOYSA-N 295.333 1.643 30 40 CDEB C#CCN(CC1CC1)C(=O)c1ccn2cncc2c1 95435587 WVTGYRFJDGMQSD-UHFFFAOYSA-N 253.305 1.820 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(F)c1 409408418 QMBVTCYURCBSQT-AUZPSNTRSA-N 284.290 1.967 30 40 CDEB COc1cnc(F)cc1B1OC(C)(C)C(C)(C)O1 306597067 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COC1=CC(=O)[C@H]2CC=C[C@H](CC(=O)O)[C@]2(C)C1=O 3653109 RICGRVKVEBJEKK-NUPCCRGMSA-N 264.277 1.342 30 40 CDEB CCn1ccnc1SCC(=O)N(C)CCC#N 54783334 AOBVWNXVZISYKJ-UHFFFAOYSA-N 252.343 1.367 30 40 CDEB CS/C(N)=N/N=C\c1cccc(C(=O)O)c1O 53386165 DJVLETPIOHJEMX-XGICHPGQSA-N 253.283 1.102 30 40 CDEB N#C[C@@H](CN1CCOCC1)[C@H](O)c1ccc([N+](=O)[O-])cc1 58159400 KUKKZGBTFIUCQJ-GXTWGEPZSA-N 291.307 1.100 30 40 CDEB CCS[C@H]1C(C(=O)C2CC2)=C(CC(=O)O)C(=O)N1C 62716276 IWONXWVSWXFHGN-ZDUSSCGKSA-N 283.349 1.288 30 40 CDEB COC(=O)[C@]1(Cl)C(O)=C(C(C)=O)C(=O)CC1(C)C 4625882 PVZGPWNIGJGZFU-GFCCVEGCSA-N 274.700 1.537 30 40 CDEB C=CCn1c(S[C@H](C(N)=O)c2ccccc2)n[nH]c1=O 96469709 WFUZQUBBFJLMLH-JTQLQIEISA-N 290.348 1.076 30 40 CDEB COc1cccc(CS(=O)(=O)NC(C)(C)C#N)c1 97140356 MQPDPNKAKQQQBK-UHFFFAOYSA-N 268.338 1.417 30 40 CDEB N#Cc1cccc(NC(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)c1 79104066 SLBRPLKFYKXZNC-KGLIPLIRSA-N 298.346 1.833 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)Cn1ncc(=O)c2ccccc21 7245376 RKWSDLNQEVGPTG-MRXNPFEDSA-N 298.346 1.451 30 40 CDEB CC(=O)N1CCC(C(=O)O[C@@H]2CCCC[C@H]2C#N)CC1 78612081 UQFHFNPMECJBKJ-UONOGXRCSA-N 278.352 1.870 30 40 CDEB COc1cccc(CC/N=C(/N)N2CCCCCC2)n1 97228087 DDPGCKKAWBALSC-UHFFFAOYSA-N 276.384 1.823 30 40 CDEB CN(C(=O)OC(C)(C)C)[C@@H]1CCN(CCC#N)C1 96455383 RQYDSJJFQDQKOR-LLVKDONJSA-N 253.346 1.841 30 40 CDEB O=C(Cn1nnc2ccccc21)NCC#Cc1ccccc1 55317832 CUUPDMMNBZULOG-UHFFFAOYSA-N 290.326 1.599 30 40 CDEB CC[C@H](C)N1CC(=O)C(c2nc(C)cs2)=C1N 3171565 WIUUXTXIOMMJFQ-QMMMGPOBSA-N 251.355 1.762 30 40 CDEB COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C#N)cc1 5305830 XLJCGFDHAWVCSF-GFCCVEGCSA-N 271.276 1.359 30 40 CDEB C#CCn1c(=O)n(-c2ccccc2)c(=O)c2sccc21 32095593 LRMNHMYNHJMQME-UHFFFAOYSA-N 282.324 1.847 30 40 CDEB N#Cc1cc(N)c(-n2nnc3ccccc32)cc1C#N 7380290 SMQPEYFKXOFLKW-UHFFFAOYSA-N 260.260 1.746 30 40 CDEB Cc1cc(C)nc(N/N=C/c2ccc(O)cc2O)n1 20925896 PKLDFBRCAYAIID-VGOFMYFVSA-N 258.281 1.951 30 40 CDEB N#CCCN(CCC#N)Cn1ncn(C2CC2)c1=S 14163665 PBASTEBIALMXHO-UHFFFAOYSA-N 276.369 1.836 30 40 CDEB N#Cc1cnc(SCC(=O)N2CCCCCC2)nc1N 7045552 POVQVMLNQGYUKF-UHFFFAOYSA-N 291.380 1.425 30 40 CDEB Cc1cn2nnc(C(=O)Nc3cccc(C#N)c3)c2c(O)n1 75163960 QTDVDNHESXKVDU-UHFFFAOYSA-N 294.274 1.262 30 40 CDEB COC(=O)N1CCC[C@H](Nc2ccc(C#N)nc2)C1 195535287 KYQWRRJBIXUUHR-LBPRGKRZSA-N 260.297 1.596 30 40 CDEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1cccc(F)c1 96524534 MKPLDPZKJJFOGU-KXVPCBDSSA-N 259.302 1.827 30 40 CDEB N#Cc1ncn(CC(=O)N2CCCc3ccccc32)n1 14143042 ZZYUIBWFPKVSAS-UHFFFAOYSA-N 267.292 1.129 30 40 CDEB CS(=O)(=O)OC[C@H]1CC(=O)N(Cc2ccccc2)C1 207868984 VKIUUCTXKDJAHR-LBPRGKRZSA-N 283.349 1.011 30 40 CDEB CC[C@H](C)[C@@H](Nc1ncc(C#N)cc1Cl)C(N)=O 84721380 VOASNWHRMFCIDD-OIBJUYFYSA-N 266.732 1.919 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(O)cc1 13483098 KCHASPZDZJEKBW-MQKOUEBOSA-N 296.326 1.923 30 40 CDEB Cc1ccccc1N/N=C(\CCC(=O)O)C(=O)O 16362851 NHNGVFMFWXTXBV-GXDHUFHOSA-N 250.254 1.712 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)Cc1ccc(F)cn1)C2 1072860877 KZZFIJNQZBSGMS-UHFFFAOYSA-N 289.354 1.484 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(Cl)c1 100819247 GOTYPEYALRTEDO-VIFPVBQESA-N 250.685 1.717 30 40 CDEB C=CCNC(=O)c1c(-n2cnnn2)sc2c1CCC2 40284502 MAKADZAZPRGJHG-UHFFFAOYSA-N 275.337 1.128 30 40 CDEB CC[C@@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1 18130 DAWNOLJBQYLUKR-LLVKDONJSA-N 261.277 1.787 30 40 CDEB O=C1C=CC(=NS(=O)(=O)c2ccc(C(=O)O)cc2)C=C1 1926395 WDSHYRGUAHBWTN-UHFFFAOYSA-N 291.284 1.210 30 40 CDEB biogenic C#Cc1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1 32894982 IOIIJOYQFCKQMF-LLVKDONJSA-N 263.318 1.041 30 40 CDEB Cc1[nH]c(=O)c(C#N)cc1-c1cn2ccccc2n1 6025129 HJTWQDUVAJRATN-UHFFFAOYSA-N 250.261 1.870 30 40 CDEB COc1ccccc1-c1cnc2c(C#N)cnn2c1N 8730799 YYRDZAZXOPBYFE-UHFFFAOYSA-N 265.276 1.859 30 40 CDEB C=CC[C@@]1(Cl)C(=O)C(Cl)=C(N2CCOCC2)C1=O 547489 XGZCXAZKNXAEPU-GFCCVEGCSA-N 290.146 1.475 30 40 CDEB Cc1nc(C(=O)[C@H](C#N)C(=O)NC(C)C)cs1 103935276 BCSYELUGOBTAJQ-QMMMGPOBSA-N 251.311 1.299 30 40 CDEB CC(=O)C1=C(O)C(=O)N(C[C@@H](C)N)[C@@H]1c1cccc(F)c1 25180811 OUTVBIQAZQDCHX-AMIZOPFISA-N 292.310 1.457 30 40 CDEB N#Cc1c(CN2CCCC[C@H]2C(N)=O)cn2ccccc12 44894866 AKHJZPSPSOQTTO-HNNXBMFYSA-N 282.347 1.651 30 40 CDEB C[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1 10215385 ZPYQIPXQHAQPBJ-NSHDSACASA-N 264.350 1.979 30 40 CDEB N#CCNC(=O)/C=C/c1ccc(N2CCCC2=O)cc1 58210177 LTOPGVZKWQCGDH-VMPITWQZSA-N 269.304 1.466 30 40 CDEB CN(CCC#N)C(=O)[C@H]1CCCN(C(=O)C2CC2)C1 58406357 UIKXXFOQKCBHET-LBPRGKRZSA-N 263.341 1.007 30 40 CDEB Cn1cnc2c1CCN(CCOc1ccc(C#N)cc1)C2 69510919 YSIRPOVVEVSGSY-UHFFFAOYSA-N 282.347 1.729 30 40 CDEB O=C(NCCCN1CCCCC1)/C(=N\O)c1ccccc1 4694857 DNXMAODAKMEZAW-SDXDJHTJSA-N 289.379 1.857 30 40 CDEB C#C[C@@](C)(CC)NC(=O)Cn1nnc(-c2cccs2)n1 4717424 GSENCNSZPVVBOM-ZDUSSCGKSA-N 289.364 1.320 30 40 CDEB NC(N)=N/N=C/C(Br)=C/c1ccccc1 7004881 KRIUQXTZAHCMAP-WLZNRRLWSA-N 267.130 1.682 30 40 CDEB C[C@H](C#N)NS(=O)(=O)c1cc(Cl)cc2c1OCC2 96009595 LQNQSEXVGUPWRS-SSDOTTSWSA-N 286.740 1.465 30 40 CDEB CS(=O)(=O)CCC(=O)Nc1cccc(F)c1C#N 72296610 CLDDUBDKOWVUPC-UHFFFAOYSA-N 270.285 1.071 30 40 CDEB C#CCNC(=O)CCNC(=O)N[C@@H](C)C1CCCCC1 95404541 LFCFAVJBGBYDCQ-LBPRGKRZSA-N 279.384 1.394 30 40 CDEB C=C1C(=O)O[C@H]2[C@@H]1CCC(C)=C1C(=O)C=C(C)[C@@]12O 31165952 YHDASZCBNPALIL-RIEGTJTDSA-N 260.289 1.455 30 40 CDEB biogenic,in-vitro N#CCN1CCNC(=O)[C@@H]1c1ccccc1C(F)(F)F 96500946 UWFLEPAXRUFJCJ-NSHDSACASA-N 283.253 1.702 30 40 CDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnccn1 96042027 GCEMHUSRPDVHSW-MELADBBJSA-N 289.335 1.051 30 40 CDEB N/N=C1\C[C@H](c2ccccc2)Cc2n[nH]c(=O)cc21 297482 PUKVALDTEYMUKO-XYSKEJRNSA-N 254.293 1.163 30 40 CDEB N#Cc1ccc(Cn2nc(-c3cccnc3)oc2=O)cc1 13565809 VIWXAFVTXLRNMG-UHFFFAOYSA-N 278.271 1.818 30 40 CDEB O=C(O)CCC/C(=N/Nc1ccccc1)C(=O)O 16969549 UDMZGDSDLZISIR-UVTDQMKNSA-N 250.254 1.794 30 40 CDEB Cn1cc([C@]2(C)CN(c3ccc(C#N)nc3)CCO2)cn1 153300357 HQOHATXOKMOJDB-HNNXBMFYSA-N 283.335 1.439 30 40 CDEB CC(C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1C(C)C 35464314 LBZXZXIGWNHGTB-ZLDLUXBVSA-N 284.352 1.079 30 40 CDEB biogenic,in-vitro CN(c1ccc(C#N)cn1)C1CN(c2cnccn2)C1 1888904154 BTPODBXGEAIRID-UHFFFAOYSA-N 266.308 1.068 30 40 CDEB C=C(C)CN1CCN(c2ccccc2OC)C(=O)C1=O 1889108819 YHNYAQLPCBGLAO-UHFFFAOYSA-N 274.320 1.447 30 40 CDEB C=C(C)Cn1ccn(-c2ccccc2OCC)c(=O)c1=O 2086951536 QFLCJAPHCYRPLV-UHFFFAOYSA-N 286.331 1.974 30 40 CDEB C=CCNC(=O)CN(C)[C@@H](C)c1cccc([N+](=O)[O-])c1 16695264 KYCIQVABRJPYOV-NSHDSACASA-N 277.324 1.890 30 40 CDEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2c3ccccc3S[C@@H]21 480904 AGSNCUYISKMCQC-NEPJUHHUSA-N 278.296 1.847 30 40 CDEB N#Cc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)cc1 103502601 YKNXZYAUZYELID-ZDUSSCGKSA-N 267.288 1.503 30 40 CDEB CN1CCN(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)CC1 3225301 ZWMMZSINDMJAGG-RIYZIHGNSA-N 298.730 1.535 30 40 CDEB C[N+](C)(C)CCCCCCCCNC(=O)/C=N/O 1878111 NUKFVNLAFWJMBB-UHFFFAOYSA-O 258.386 1.609 30 40 CDEB C=C[C@H](C)c1c(C(=O)OC)c2n(c(=O)c1O)CCC2 26897275 STGDYOYYKACPQU-QMMMGPOBSA-N 263.293 1.576 30 40 CDEB Cc1ccc(C)c(NC(=O)C[N+]2(C)CCOCC2)c1 3301972 QECSDLKZVDHZKN-UHFFFAOYSA-O 263.361 1.719 30 40 CDEB C[C@@H](Cn1cccn1)NCC(=O)NC1(C#N)CCCCC1 69387258 ATOYNGOOFUJMFR-ZDUSSCGKSA-N 289.383 1.204 30 40 CDEB CCN(CC)CCNC(=O)/C(=N\O)c1ccccc1 13713138 IYSLMYDRHPHTLP-SSZFMOIBSA-N 263.341 1.323 30 40 CDEB C#CCN(C(=O)c1nc2nccc(C)n2n1)C1CCCCC1 65777639 JUBGVBSTROIPKD-UHFFFAOYSA-N 297.362 1.841 30 40 CDEB N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1ccccc1 6594586 NLODYMFSRNMWAW-VQWHBITFSA-N 295.389 1.170 30 40 CDEB Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N1CCOC[C@@H]1C#N 96486837 CJMMDFLQMWZKLX-CABZTGNLSA-N 276.340 1.271 30 40 CDEB C=CCOC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 67484330 USRHXQOJDFPJTQ-UHFFFAOYSA-N 274.236 1.518 30 40 CDEB C/N=C(\NCc1cccc(N(C)C)c1)N[C@H](C)COC 95959576 RZVZAFWSMJPIQC-GFCCVEGCSA-N 278.400 1.453 30 40 CDEB CC(C)(C)OC(=O)N[C@]1(C=O)CC[C@@H](S(C)(=O)=O)C1 217941159 UKFJLBQIKCTFRU-BXKDBHETSA-N 291.369 1.046 30 40 CDEB CCOC(=O)[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 217974104 UDLJNBRUSOUZER-DGCLKSJQSA-N 279.317 1.306 30 40 CDEB COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(C)=O)ccc1O 76236717 CSGBGAFRRIGZCV-CQSZACIVSA-N 290.319 1.960 30 40 CDEB Cc1ccn(CCO[C@H]2CCCCO2)c(=O)c1C#N 194719139 KLXFHJSMDKWDTR-ZDUSSCGKSA-N 262.309 1.572 30 40 CDEB COC(=O)N1C=C[C@H]2C=C(C)[C@@H]1C(C#N)(C#N)C2(C#N)C#N 45069416 FBEDOTSJJNZCON-NWDGAFQWSA-N 293.286 1.594 30 40 CDEB C[C@@H]1OCC[C@@H]1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 130274672 IWGKVGPPJQXLQE-NHYWBVRUSA-N 286.331 1.573 30 40 CDEB N#Cc1cccc(C(=O)Nc2cnc3ccnn3c2)c1 225573899 OKUIJUINIUUUFS-UHFFFAOYSA-N 263.260 1.853 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)C(=O)O 242728170 YWCPAKUHKWWENN-UMNHJUIQSA-N 299.735 1.445 30 40 CDEB CCOC(=O)[C@H]1CCCN([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)C1 257345277 NCGYHLNQCPKBQZ-BVJVLACMSA-N 280.368 1.890 30 40 CDEB COc1n[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12 953043943 FFTXYNYQUPBVGI-UHFFFAOYSA-N 275.117 1.266 30 40 CDEB CC(=O)NC1=C(N2CC[C@H]2C)C(=O)c2ccccc2C1=O 5699306 KWYZWCDHUVAMQJ-SECBINFHSA-N 284.315 1.508 30 40 CDEB C=C[C@H](O)C#CC#C[C@@H](O)/C=C\[C@@H](O)CCCCCC 28085866 VAHRGQLBSHWDKX-QJHLUKSHSA-N 276.376 1.789 30 40 CDEB biogenic,in-vitro C[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H](C)O1 12599806 GKKADYMWRGKYEJ-PHIMTYICSA-N 280.349 1.356 30 40 CDEB CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc(N)cc1 61949035 XAMZCJMPSKHBJA-UHFFFAOYSA-N 287.344 1.966 30 40 CDEB N#CCSc1nnc(CNC(=O)c2ccc(F)cc2)o1 4354334 UAVKOKNCGXJFPN-UHFFFAOYSA-N 292.295 1.754 30 40 CDEB C#C[C@](C)(CC)NS(=O)(=O)c1cc(OC)ccc1OC 33682 ZDLHNILWKGLVIO-CQSZACIVSA-N 297.376 1.784 30 40 CDEB CSC[C@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1 11615944 SRQKTCXJCCHINN-HCNJTKSQSA-N 285.281 1.706 30 40 CDEB in-vitro CC1(C)Cc2c(C#N)c(N)n(N)c(=S)c2CO1 522520 HUCGLYLVDCRVEU-UHFFFAOYSA-N 250.327 1.237 30 40 CDEB N#CCCN(N)S(=O)(=O)c1ccc(Cl)cc1 1581943 YOBKLWLIWOYZJJ-UHFFFAOYSA-N 259.718 1.118 30 40 CDEB O=[N+]([O-])c1cc([N+](=O)[O-])c(/C=N\O)cc1/C=N\O 4701213 MIVQDXLJUZCALX-UIYSNZQUSA-N 254.158 1.119 30 40 CDEB CN(C(=O)CS)c1nc2c3ccccc3ncn2n1 7786543 CPTYMQQRUJBOGL-UHFFFAOYSA-N 273.321 1.170 30 40 CDEB CCn1c(=O)c(/C(C)=N/C(=N)NC#N)c(O)c2ccccc21 100357611 GNIXAEOWVKBJMJ-DJKKODMXSA-N 297.318 1.541 30 40 CDEB COc1ccc(C(=O)Cn2cnc(C#N)n2)cc1OC 21914211 KEOIHXCHFXRUKD-UHFFFAOYSA-N 272.264 1.050 30 40 CDEB N#Cc1cc2c(nc1N)sc1c(O)cc(O)nc12 8767676 UWXISMLWLFRRQL-UHFFFAOYSA-N 258.262 1.710 30 40 CDEB COCCN1CCN(Cc2cc(C#N)ccc2F)CC1 54187906 SGKGGZASGGEUEX-UHFFFAOYSA-N 277.343 1.461 30 40 CDEB O=C(/C=C/c1ccc(F)cc1)ON1C(=O)CCC1=O 1236194 NOJJDSCSDASYNK-FPYGCLRLSA-N 263.224 1.446 30 40 CDEB Nc1nnc(S[C@@H]2/C(=N/O)[C@@H]3CC[C@H]2C3)s1 100924947 KYFDZLFAMJLBDD-XCAAQCFOSA-N 256.356 1.841 30 40 CDEB N#Cc1ccc(NCCNC(=O)c2cccnc2)nc1 24985247 NOCOBJNJBZDQBR-UHFFFAOYSA-N 267.292 1.190 30 40 CDEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCC(O)CC1 43302546 HWVMBXZBMVZSEZ-GFCCVEGCSA-N 279.384 1.174 30 40 CDEB COc1c(O)cc(Br)cc1/C=N/n1cnnc1 18193073 AKVZLIHYFJQHNF-LNKIKWGQSA-N 297.112 1.637 30 40 CDEB N#Cc1ccc(Cn2c(-c3ncccn3)noc2=O)cc1 58306738 JXILVYGKZNPJCH-UHFFFAOYSA-N 279.259 1.213 30 40 CDEB CC[C@H](C#N)NC(=O)c1ccn(-c2ccccc2)n1 69707993 ZPAXTPGQYDPQAP-LLVKDONJSA-N 254.293 1.904 30 40 CDEB CCC[C@@H]1NC(=O)N(Cc2ccc(C#N)cc2)C1=O 9762178 JBHNQJHGMBAWFP-LBPRGKRZSA-N 257.293 1.779 30 40 CDEB N#C[C@H]1CCC[C@@H]1NC(=O)c1cccc([N+](=O)[O-])c1N 95408027 LEUNFRBICAWSMB-SCZZXKLOSA-N 274.280 1.599 30 40 CDEB Cc1cnn(C[C@H](C)NCC(=O)NC2(C#N)CCCC2)c1 75131758 OQKROPKKPKGWPU-ZDUSSCGKSA-N 289.383 1.122 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C#N 218412547 RMWHGAKCUVVXSA-SRVKXCTJSA-N 284.768 1.462 30 40 CDEB COc1ccc(C#N)cc1OCCCN1CCOCC1 38608567 QHDDZVCFDZBTCM-UHFFFAOYSA-N 276.336 1.668 30 40 CDEB N#CCCCCN1CCc2ccc(S(N)(=O)=O)cc21 72661344 YGCGFZWXEULMRC-UHFFFAOYSA-N 279.365 1.390 30 40 CDEB CNC(=NC[C@@H](C)c1nc(-c2ccccc2)no1)NC 89584585 XHDIQVDKEJTDHJ-SNVBAGLBSA-N 273.340 1.635 30 40 CDEB C/N=C(/N)N1CC[C@@H]2[C@H](CCCN2Cc2ccccc2)C1 195546262 GYEFNYZBPWBODD-HZPDHXFCSA-N 286.423 1.917 30 40 CDEB N#Cc1cnn(C(=O)[C@H]2CSc3ccccc32)c1N 96411469 XKOVETAMBVQACV-JTQLQIEISA-N 270.317 1.867 30 40 CDEB CCNC(=NCC[S@](=O)Cc1ccccc1)NCC 252481540 CNRYBOAOGGFSRZ-IBGZPJMESA-N 281.425 1.510 30 40 CDEB C=CCNC(=O)c1nc(C(=O)NCC(C)C)cs1 58430615 BKGPQYZMIHOLTH-UHFFFAOYSA-N 267.354 1.445 30 40 CDEB CCO/C=C(/C(=O)OCC)C(=O)C(F)(F)Cl 98210623 GUYVVVAWKNQEAD-AATRIKPKSA-N 256.632 1.871 30 40 CDEB N#C[C@@H]1CCC[C@@H](C#N)N1CN1[C@H](C#N)CCC[C@@H]1C#N 19319095 LUUNTDPLVOCMFP-ZQDZILKHSA-N 282.351 1.484 30 40 CDEB CC1(C)C(=O)[C@@]2(C(=O)N(CC#N)CC#N)CC[C@@H]1C2 1805569 MQGGRAUTNUKONP-QMTHXVAHSA-N 259.309 1.258 30 40 CDEB C=CCNC(=S)NNc1ccc([N+](=O)[O-])cc1 4071271 RUBNOJFDOZNHSQ-UHFFFAOYSA-N 252.299 1.572 30 40 CDEB COC(=O)[C@H]1C[C@@H](C#N)CN(C(=O)OC(C)(C)C)C1 1857794430 CNESOGOSZDRBOR-UWVGGRQHSA-N 268.313 1.556 30 40 CDEB CC1(C)OC(=O)C2=C1NC(=O)C[C@@H]2c1ccc(C#N)cc1 101706853 HDCGSTLZEKUHFI-LLVKDONJSA-N 282.299 1.751 30 40 CDEB C=CCNc1nnc(S[C@@H]2CCCCNC2=O)s1 32871642 NQMAQMDIMQZYDR-MRVPVSSYSA-N 284.410 1.897 30 40 CDEB COC(=O)c1ccc(NC(=O)C[n+]2ccccc2C)cc1 4129294 CENSNKYCWUCFPL-UHFFFAOYSA-O 285.323 1.708 30 40 CDEB CC(=O)Nc1ccc(S(=O)(=O)NN=C2CCCC2)cc1 4683402 VRHIMVIIZVAFGF-UHFFFAOYSA-N 295.364 1.853 30 40 CDEB NS(=O)(=O)c1ccc(/N=C2/CCC[C@@H](C(=O)O)O2)cc1 104052922 KZLIPBNBVJKEOB-SFEFGNTJSA-N 298.320 1.018 30 40 CDEB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)O[C@@H](C)C#N)C2=O 25083368 LWOVBJVYSXCRGW-VHSXEESVSA-N 286.287 1.435 30 40 CDEB CCCCn1nnnc1COc1ccc(C#N)cc1OC 10109480 JYEHSZBDNPKTBP-UHFFFAOYSA-N 287.323 1.932 30 40 CDEB Cc1cc(C(=O)NCC#Cc2ccccc2)n(C)n1 58213820 GRRMQYYTPCUCGA-UHFFFAOYSA-N 253.305 1.510 30 40 CDEB CN(CC(=O)N1CCCSCC1)c1ccc(C#N)cn1 65466165 HODBHWMDIMBWKI-UHFFFAOYSA-N 290.392 1.355 30 40 CDEB COC[C@@]1(C)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 66084186 TXRHCIZIGDPHLM-CQSZACIVSA-N 273.292 1.015 30 40 CDEB C=CCNC(=O)[C@H]1CC(c2ccc(OC)c(OC)c2)=NO1 6738571 YRNAYLGMDZJJJQ-CQSZACIVSA-N 290.319 1.499 30 40 CDEB COC(=O)c1cccc(C(=O)Nc2ccc(C#N)cn2)c1 71804206 VBIKZEQGBPTIMG-UHFFFAOYSA-N 281.271 1.992 30 40 CDEB C=C(C)CN/C(N)=N/Cc1cccc(Cn2cccn2)c1 71847252 FTFCCPOPMKEUBO-UHFFFAOYSA-N 283.379 1.912 30 40 CDEB N#Cc1nccnc1NCCc1nc(-c2ccco2)n[nH]1 72287534 OPUCBYBEUQOQQS-UHFFFAOYSA-N 281.279 1.381 30 40 CDEB N#Cc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1 96891455 VJFXCCANPPBNHZ-UKTHLTGXSA-N 299.355 1.861 30 40 CDEB C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)C2(C#N)CCC2)CC1 72297607 CELJHPZNYYBPSN-VXGBXAGGSA-N 275.352 1.007 30 40 CDEB CC(C)/C(N)=N\OCC(=O)N[C@H]1CCCC[C@H]1C 95941858 DYIUTIRLRWCUGF-MNOVXSKESA-N 255.362 1.626 30 40 CDEB CNC1=NCCS/C1=N\OCc1ccc(CN(C)C)o1 77291760 ISUSOINTFIAQKZ-SSZFMOIBSA-N 296.396 1.536 30 40 CDEB in-vitro C#CCO[C@H](C(=O)OC)c1ccc(OC)c(OC)c1 96511264 OGYLEKVZHIESAB-ZDUSSCGKSA-N 264.277 1.568 30 40 CDEB N#CCSc1nnc(N2CCCC2)n1C[C@H]1CCCO1 54506289 JTXVNUQVMFQNDP-LLVKDONJSA-N 293.396 1.673 30 40 CDEB N#Cc1ccnc(N2CCN(C(=O)c3ccco3)CC2)c1 30936609 CCNICOINHKILST-UHFFFAOYSA-N 282.303 1.509 30 40 CDEB CC(C)C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)O 21802222 CXBSZFREFQAVFU-GFCCVEGCSA-N 296.348 1.336 30 40 CDEB Cc1nc(C)c(C#N)c(S[C@@H](C)C(=O)NC2CC2)n1 29673765 DKLAAMLDKWUXCX-QMMMGPOBSA-N 276.365 1.724 30 40 CDEB C/C(=N\Nc1nc(C)cc(O)n1)c1ccc(N)cc1 8691856 BIKKGLWZIUKTFP-RQZCQDPDSA-N 257.297 1.909 30 40 CDEB C#CCNC(=O)N1CC[C@@H](c2cc(OC)cc(OC)c2)C1 81530344 UTXCAJDERJHRQL-GFCCVEGCSA-N 288.347 1.836 30 40 CDEB C[C@H]1O[C@@]23CCCC[C@H]2[C@@]2(C#N)C(=N)N=C(O3)[C@@]12C#N 102516161 VBDWMGGEXKKEPA-ABYQHFMPSA-N 270.292 1.731 30 40 CDEB O=c1[nH]ncc(N/N=C\c2ccccn2)c1Br 16800982 OHUHJPQMORFEAW-ACAGNQJTSA-N 294.112 1.373 30 40 CDEB CCN(CC)C(=O)c1ccc(CN=C(NC)NC)cc1 57887476 YFPSIQWRTQSVPH-UHFFFAOYSA-N 276.384 1.463 30 40 CDEB CC[C@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2C 101191871 MDEREIJXLWDTJX-SEMCEJNYSA-N 258.281 1.699 30 40 CDEB CN1CCCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 12522967 PFTNIDYWDGVXIA-UHFFFAOYSA-N 260.297 1.608 30 40 CDEB CCOC(=O)C1CCN(c2ccc(C#N)cn2)CC1 34938014 LFPMXWZMTOFOQS-UHFFFAOYSA-N 259.309 1.733 30 40 CDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1 3339096 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C=CCN1CC2=C(C1=O)[C@H](c1ccccc1OC)NC(=O)N2 12346265 BCWZRCZPMUYCRP-AWEZNQCLSA-N 299.330 1.331 30 40 CDEB O=S(=O)(N/N=C/c1ccc(O)c(O)c1)c1ccccc1 5485307 GIMCGEQAYWVYBN-NTEUORMPSA-N 292.316 1.410 30 40 CDEB COc1ccccc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 4545148 KMGHHKXNNCLNOS-KVWSHJLASA-N 296.326 1.836 30 40 CDEB CCCCN1C(=O)C(=O)N(Cc2ccc(C#N)cc2)C1=O 4789149 OJDKUQCIYZTBIE-UHFFFAOYSA-N 285.303 1.649 30 40 CDEB C#CCn1ccn(-c2ccc(C)c(F)c2)c(=O)c1=O 2069678870 COTRASTYVXEHTQ-UHFFFAOYSA-N 258.252 1.080 30 40 CDEB Cc1nnc(N2CCC(NC(=O)C3CC3)CC2)c(C#N)c1C 30524724 PAYILMZKWUDZSC-UHFFFAOYSA-N 299.378 1.460 30 40 CDEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@H]12 4530757 HQTCRHINASMQOA-LHEWDLALSA-N 264.277 1.239 30 40 CDEB O=C(C[n+]1ccccc1)Nc1cccc([N+](=O)[O-])c1 4866222 BLMRSGXOQCUUCC-UHFFFAOYSA-O 258.257 1.521 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C2/CN3CCC2CC3)cc1 4984216 YSGBTYHIKAHZEX-PFONDFGASA-N 293.392 1.355 30 40 CDEB O=C([C@@H]1CCCCN1C[C@H]1CO1)N1CCCCC1 109690166 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CDEB COCCCn1ccc(Nc2nccnc2C#N)n1 78334486 PMUCSDHTLRFXJY-UHFFFAOYSA-N 258.285 1.325 30 40 CDEB CC#CCN1C(=O)C(=O)N([C@@H](C)c2ccccc2)C1=O 96422173 FYJQKTZGGPYGNC-NSHDSACASA-N 270.288 1.562 30 40 CDEB C=CCN1CC[C@@]2(CCCN(C[C@@H]3CCOC3)C2)C1=O 96224056 YVWPKONUCFKMLR-GOEBONIOSA-N 278.396 1.523 30 40 CDEB COc1ccc(N/N=C2/CCCNC2=O)c(OC)c1 48172 APALFSXMVOJWBW-WJDWOHSUSA-N 263.297 1.382 30 40 CDEB Cc1ccc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 13104490 YPMSWGLIPLPPQO-UHFFFAOYSA-N 287.344 1.415 30 40 CDEB CN1CCc2nc(N)c(C#N)c(-c3ccco3)c2C1 18222566 HJKKZYOQOYLCJF-UHFFFAOYSA-N 254.293 1.783 30 40 CDEB CC1=CC(=O)/C(=C\Nc2nc(C)cc(C)n2)C(=O)O1 101507668 VVINGWGHJBPWNY-UXBLZVDNSA-N 259.265 1.419 30 40 CDEB C=CCNC(=O)CN1C(=O)[C@H](C(C)C)Oc2ccccc21 4970687 FLIQVCOPOIITRK-HNNXBMFYSA-N 288.347 1.739 30 40 CDEB O=[S@]1OC[C@H](COc2ccc(Br)cc2)O1 6221809 ISUBASKMPFSHFW-BJOHPYRUSA-N 293.138 1.822 30 40 CDEB N/N=C1/C(=O)N(CC(=O)Nc2ccccc2)c2ccccc21 100511462 NSWAKZUODBRPCH-XDJHFCHBSA-N 294.314 1.335 30 40 CDEB CCc1nn2c(=N)c(C#N)n[nH]c2c1-c1ccc(F)cc1 102004551 XMQBPZCOQQYNCV-UHFFFAOYSA-N 282.282 1.777 30 40 CDEB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCC#N 58203387 QYSLRHRDULOYCY-UHFFFAOYSA-N 272.283 1.882 30 40 CDEB COc1ccc(C)cc1-n1nnnc1S[C@H](C)C#N 3491593 STHQQRWTOSTGEL-SECBINFHSA-N 275.337 1.984 30 40 CDEB C=CCNC(=O)NC(=O)CN(CC)c1cccc(F)c1 49237786 UKNKBRYOYBQFJK-UHFFFAOYSA-N 279.315 1.664 30 40 CDEB COc1cccc(/C=N/[C@H]2CCS(=O)(=O)C2)c1 16742127 BWJRPASGQDMJNE-ZWSXMNCCSA-N 253.323 1.301 30 40 CDEB CCc1ccc(S(=O)(=O)N(CCC#N)CCOC)cc1 69322490 JGAKEBVYTPFJRT-UHFFFAOYSA-N 296.392 1.800 30 40 CDEB CCOC(=O)N(C)C1CCN(C[C@@H](C#N)CCC#N)CC1 95395980 XHQNJLIKYAUKNJ-CYBMUJFWSA-N 292.383 1.983 30 40 CDEB CC/N=C(/NCCOC)N[C@H]1C[C@H]1c1cccc(F)c1 84668068 WKGKDOVJHPFBKM-KBPBESRZSA-N 279.359 1.883 30 40 CDEB CCS(=O)(=O)NCCCSc1ccccc1C#N 95435607 MOIRTYMBFJKIOW-UHFFFAOYSA-N 284.406 1.980 30 40 CDEB Cc1cc(C#N)ccc1S(=O)(=O)Nc1ccon1 95995613 RLAQUIUADXVUMK-UHFFFAOYSA-N 263.278 1.656 30 40 CDEB CCCN(CC(=O)NCC#N)[C@H]1C[C@H](OCC)C1(C)C 75145468 FMGQFIQIEJWUJW-STQMWFEESA-N 281.400 1.542 30 40 CDEB C=CCO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@@H]21 96185004 PEIWVNMKZPKIBZ-TUAOUCFPSA-N 266.366 1.545 30 40 CDEB C=CCNC(=O)c1ccc(N(C)C[C@H]2CCOC2)nc1 96453847 YSHOVAKHDIMRMB-GFCCVEGCSA-N 275.352 1.470 30 40 CDEB C=C(Cl)CN1CCC(N(CC)S(C)(=O)=O)CC1 89960924 MONHJEVYEVEKBS-UHFFFAOYSA-N 280.821 1.485 30 40 CDEB CCCCc1nc(Cn2cnc(C#N)c2C#N)no1 97235142 UCHGGPFBDFVAAV-UHFFFAOYSA-N 256.269 1.400 30 40 CDEB NC(=S)N/N=C\c1ccc(OC(F)(F)F)cn1 5203031 IJVCUZQRAIKSLE-BNNQUZSASA-N 264.232 1.147 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C2\CO[C@@H](C)C2)cc1 5706450 CANHQCIKIYJZOR-KAMHRAILSA-N 268.338 1.438 30 40 CDEB C=CCOCc1noc2c1CN(C(=O)c1cc[nH]c1)CC2 1565550772 FNQYBLFSSZWWHI-UHFFFAOYSA-N 287.319 1.904 30 40 CDEB C=CCN[C@@H](CC(=O)Nc1ccc(F)cc1F)C(=O)O 5258738 VGYPAXZSWOJTJP-NSHDSACASA-N 284.262 1.522 30 40 CDEB COC[C@H](C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 40528076 HBPIQDPOPFASRZ-QMMMGPOBSA-N 288.756 1.525 30 40 CDEB C=CCOCCN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O 6303740 UPGPDPMHQNSWIX-WDEREUQCSA-N 269.728 1.707 30 40 CDEB C[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 100173598 NPSXBASVMDRWRN-BRXULGCHSA-N 280.283 1.391 30 40 CDEB COC1=C/C(=C(\S)N2CCOCC2)C=CC1=O 100584536 DZDVGPJAKUGUBN-XFXZXTDPSA-N 253.323 1.129 30 40 CDEB C[C@@H]1CN(S(=O)(=O)c2ccccc2C#N)C[C@@H](C)O1 10214533 GLQPJXWCRFZOCT-GHMZBOCLSA-N 280.349 1.356 30 40 CDEB C[C@H]1CN(S(=O)(=O)c2ccccc2C#N)C[C@H](C)O1 10214526 GLQPJXWCRFZOCT-QWRGUYRKSA-N 280.349 1.356 30 40 CDEB N#CC1(C(=O)N2CCC[C@H](n3cncn3)C2)CCCCC1 72234966 MCFMJGCETWHUKU-ZDUSSCGKSA-N 287.367 1.916 30 40 CDEB O=C(CCNc1ccccc1[N+](=O)[O-])/N=C1/NCCS1 11698149 SIOAXXZVEYWDNL-UHFFFAOYSA-N 294.336 1.616 30 40 CDEB COC(=O)C/C(=N\OCc1ccccc1)C(=O)OC 28297024 YXCICHWQPVLJOQ-SDNWHVSQSA-N 265.265 1.295 30 40 CDEB C/C(=N/Nc1ccc2nncn2n1)c1cccc(N)c1 5816840 XZQMPRBKKSREON-SXGWCWSVSA-N 267.296 1.543 30 40 CDEB Cc1cc(NS(=O)(=O)c2cccc(C#N)c2)no1 7422919 FWNDJGHBNWRRPX-UHFFFAOYSA-N 263.278 1.656 30 40 CDEB in-vitro CC(C)c1noc(OCC(=O)N[C@](C)(C#N)C(C)C)n1 70040797 SOMSUXDSTMHGOO-CYBMUJFWSA-N 280.328 1.626 30 40 CDEB N#Cc1ncn(CC(=O)c2c[nH]c3ccccc23)c1C#N 97379804 UUNAUHDPIYYLKI-UHFFFAOYSA-N 275.271 1.991 30 40 CDEB C#CCN(Cc1ccc(Cl)nc1)[C@@H]1CCS(=O)(=O)C1 72609584 NSQBTAZZFXNIJI-GFCCVEGCSA-N 298.795 1.357 30 40 CDEB Cc1cc(Cl)ccc1S(=O)(=O)N[C@H](C)C#N 95439298 UCDIDFNSKBAHSY-MRVPVSSYSA-N 258.730 1.839 30 40 CDEB COc1cc([C@@H]2NC(=O)N(N)C(C)=C2C(C)=O)ccc1O 408730262 GMGAOWBTOYHYAN-ZDUSSCGKSA-N 291.307 1.204 30 40 CDEB C=C(C)[C@@H](NC(=O)[C@H]1CCC(=O)N1)c1ccc(F)c(F)c1 186043007 RVMCIDQNYFWCFK-TZMCWYRMSA-N 294.301 1.977 30 40 CDEB N#Cc1ccc(NCCC(=O)NCc2ccccn2)cn1 195567205 QZFHCHGTKYMELD-UHFFFAOYSA-N 281.319 1.467 30 40 CDEB C=CCNC(=O)Cn1ccc(=O)c2c(C)cc(C)cc21 225753391 WCSNQVXWXZJNOQ-UHFFFAOYSA-N 270.332 1.921 30 40 CDEB CC(C)CS(=O)(=O)/N=C(\O)c1ccc2c(c1)ncn2C 96494974 VNWQMYVYAAGUIK-UHFFFAOYSA-N 295.364 1.864 30 40 CDEB N#CCN1CCNC(=O)[C@H]1c1ccccc1C(F)(F)F 96500945 UWFLEPAXRUFJCJ-LLVKDONJSA-N 283.253 1.702 30 40 CDEB C=CCO[C@@H]1CO[C@@]2(CCCN(C(=O)c3ccno3)C2)C1 96223586 NVBRCDUZUJDOIM-WFASDCNBSA-N 292.335 1.641 30 40 CDEB C=CCCC(=O)N1CCC(Oc2nncs2)CC1 820450776 YIZFHHQCUYFHBY-UHFFFAOYSA-N 267.354 1.874 30 40 CDEB CCN(CC)S(=O)(=O)CCNc1ccc(F)cc1C#N 96429439 GAAMWGBOPIZOMY-UHFFFAOYSA-N 299.371 1.781 30 40 CDEB NC(=O)c1ccc(/N=C2\C(=O)Nc3ccccc32)cc1 16134175 ODUMFOJHYBMXQQ-UHFFFAOYSA-N 265.272 1.858 30 40 CDEB Cc1c(B2OC(C)(C)C(C)(C)O2)ccc2c1NC(=O)CO2 200980386 SGDDLQNLIIJUBN-UHFFFAOYSA-N 289.140 1.625 30 40 CDEB CCOc1ccc(N/N=C(/CCC(=O)O)C(=O)O)cc1 5576293 KORHYYRUTJBHHY-PTNGSMBKSA-N 280.280 1.803 30 40 CDEB C=CCNC(=O)CN1CCC[C@H](N(C)C(=O)C(C)(C)C)C1 2087063085 YSAWDEKMMNTANF-ZDUSSCGKSA-N 295.427 1.258 30 40 CDEB C[C@]12OC[C@@]3(C#N)C(=NC(=N)[C@@]3(C#N)[C@H]1c1ccccc1)O2 4425266 IJWFFWMPFKANER-BJKJVOPESA-N 292.298 1.956 30 40 CDEB CC/C=N\NS(=O)(=O)c1ccc(NC(C)=O)cc1 4683662 DRORFIUUENOWQP-WQLSENKSSA-N 269.326 1.319 30 40 CDEB C#CCNC(=O)c1cc(CC=C)c(OC)c(OC)c1 21903530 KDVGSYXSWKWIJT-UHFFFAOYSA-N 259.305 1.795 30 40 CDEB C=CCNC(=O)Cn1ncnc1-c1cccc(C#N)c1 76065306 XAYRXZWLMWNRBK-UHFFFAOYSA-N 267.292 1.119 30 40 CDEB CN1C[C@@H](C(=O)NO)C=C2c3cccc4[nH]cc(c34)C[C@@H]21 56659710 HDSMKLNPMPPCHR-HZMBPMFUSA-N 283.331 1.543 30 40 CDEB CC(C)(C)O[C@@H]1C2[C@H]3[C@@H]2[C@@H]2C1[C@@H]3C(C#N)(C#N)C2(C#N)C#N 100022868 MJRZJIQDVUXQOS-NDFAENSLSA-N 292.342 1.989 30 40 CDEB Cc1nc(-c2ncccn2)sc1C(=O)N(C)CCC#N 58304694 XYPGFWGTWYSLFB-UHFFFAOYSA-N 287.348 1.894 30 40 CDEB COCCNC(=O)CCNc1ccc(C#N)cc1F 58407225 VGPRCDUIXWINKO-UHFFFAOYSA-N 265.288 1.262 30 40 CDEB Cc1ccccc1S(=O)(=O)c1cc(C#N)c(O)nc1N 4002837 UITMPIQXGAWZLU-UHFFFAOYSA-N 289.316 1.382 30 40 CDEB C=CCO[C@@H](C)C(=O)Nn1c(C)nc2sccc2c1=O 66017181 XCVCPLRJQTXKHW-QMMMGPOBSA-N 293.348 1.428 30 40 CDEB CCN(CC)C(=O)CC/N=C(\N)N1CCC[C@H](C)C1 69922636 AAKYMMIUAUHGGS-LBPRGKRZSA-N 268.405 1.292 30 40 CDEB N#CCN1CCC(CNC(=O)[C@H]2COc3ccccc32)CC1 96449612 PJLXPQNHMAWVCU-HNNXBMFYSA-N 299.374 1.514 30 40 CDEB Cc1cc(OCC(=O)Nc2cccc(C#N)c2)nnc1C 71883960 DIWSWZVGDWFXPC-UHFFFAOYSA-N 282.303 1.983 30 40 CDEB COC(=O)[C@]12CC[C@](C)(c3nc(C#N)c(C#N)nc31)C2(C)C 39846430 HBNHIPYHJAGRQI-CVEARBPZSA-N 296.330 1.722 30 40 CDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCC 217435862 HOSOLAYWVCRCHZ-UHFFFAOYSA-N 298.364 1.671 30 40 CDEB N#Cc1nccnc1NCCCNC(=O)c1cccc(F)c1 78882511 GMSVLJKFFLUDIR-UHFFFAOYSA-N 299.309 1.719 30 40 CDEB CCNC(=NC[C@H]1COC2(CCCCC2)O1)NCC 195550226 GZCXDHGZSGORNX-LBPRGKRZSA-N 269.389 1.637 30 40 CDEB CCC(=O)[C@@H]1CCCCN1C(=O)c1c[nH]c(C#N)c1 195567730 KJZKPQDAUNJHJV-LBPRGKRZSA-N 259.309 1.860 30 40 CDEB C=CCNC(=O)c1ccc(N(C)C[C@H]2CCCOC2)nc1 95395968 DKOIRHIZUNETND-CYBMUJFWSA-N 289.379 1.860 30 40 CDEB COc1ccc(/C=N/CCCN2CCOCC2)cc1 2273533 JNHMOIOBCVLGHX-DTQAZKPQSA-N 262.353 1.836 30 40 CDEB COc1ccc(Br)cc1C/C(N)=N/O 16851426 FRLUASCFRASOCM-UHFFFAOYSA-N 259.103 1.747 30 40 CDEB CNC(=O)c1ccc(CN=C(N(C)C)N(C)C)cc1 252483703 FHDHDHAIECZSOO-UHFFFAOYSA-N 262.357 1.025 30 40 CDEB Cc1ccn2c(=N)c(C#N)c(NC[C@@H]3CCCO3)nc2c1 101634385 QXEQSKBGTFAUJB-NSHDSACASA-N 283.335 1.585 30 40 CDEB Cc1noc(C)c1CN1CCN(c2ncccc2C#N)CC1 29585917 CZHTUXLUOGQHAX-UHFFFAOYSA-N 297.362 1.880 30 40 CDEB CCO[C@H]1CC[C@@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N 1568684 UFCOYCYLNQWKCJ-RYUDHWBXSA-N 270.292 1.458 30 40 CDEB CC(C)(C)C(=O)C[n+]1cnn(CC(=O)c2ccccc2)c1 3209631 DBNGEYRONZXDJD-UHFFFAOYSA-N 286.355 1.669 30 40 CDEB O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/O)c1 59500626 XYLFAJGLBCQDNR-XYOKQWHBSA-N 251.242 1.240 30 40 CDEB CN1c2ccccc2N(C)C1C1=C(N)N2CCC[C@H]2C1=O 104085208 XYSUVUYNWRXWBY-LBPRGKRZSA-N 284.363 1.116 30 40 CDEB C#CCN(CC=C)c1nc2nonc2nc1N1CCCC1 12589957 ZHXLYEWDFBKGEO-UHFFFAOYSA-N 284.323 1.239 30 40 CDEB Cc1nn(C)c(C)c1S(=O)(=O)N(CCC#N)CC1CC1 69326525 YOQZBRKRFSZQLX-UHFFFAOYSA-N 296.396 1.351 30 40 CDEB C=CCOCCCC(=O)N[C@@H]1CCc2nccn2C1 72298534 SJTYVKRLCIYDBQ-GFCCVEGCSA-N 263.341 1.297 30 40 CDEB N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccco1 20840825 ARCZLNANDQWPNO-UHFFFAOYSA-N 299.315 1.245 30 40 CDEB O=C1NC2=C(C(=O)CCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)N1 5257666 GKUBPDAWHOKAML-CYBMUJFWSA-N 287.275 1.956 30 40 CDEB Cc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)s1 7385256 YJOORBOLKNEODN-UHFFFAOYSA-N 287.344 1.985 30 40 CDEB N#Cc1nccnc1NCCc1noc(-c2ccccn2)n1 95397412 YMNJAFLOYPNEFL-UHFFFAOYSA-N 293.290 1.448 30 40 CDEB N#Cc1ncn(C[C@@H](O)CO[C@@H]2CCCc3ccccc32)n1 95438904 XIBUBIVPDLNXBX-UKRRQHHQSA-N 298.346 1.605 30 40 CDEB Cc1nnc(S)n1/N=C/c1ccc(N2CCOCC2)o1 408850598 OYZXPSSLOIEZAQ-MDWZMJQESA-N 293.352 1.187 30 40 CDEB C#Cc1cccc(NCC(=O)N2C[C@@H](C)O[C@H](C)C2)c1 72271156 RPGZHSPYZVSFEF-CHWSQXEVSA-N 272.348 1.716 30 40 CDEB C=CCNC(=O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2 80345200 QYGFHMYRVYRIRG-RYUDHWBXSA-N 259.305 1.864 30 40 CDEB CCc1oc(/C(O)=N/S(=O)(=O)c2cnn(C)c2)cc1C 95415913 HHDHPGDRAXHKHB-UHFFFAOYSA-N 297.336 1.577 30 40 CDEB COCCNC(=O)NCC#CCN(C)Cc1ccccc1 85470650 MYJULEHQMPTMII-UHFFFAOYSA-N 289.379 1.067 30 40 CDEB C=CCNC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1 14202037 BCJVCVQJQLXLQQ-UHFFFAOYSA-N 282.365 1.289 30 40 CDEB COC(=O)C[C@H]1CN(Cc2ccccc2C#N)CCO1 96455368 KNPJGCLHYNTDBD-AWEZNQCLSA-N 274.320 1.322 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccco1 1529454243 MEKQNZDKKXZBLP-GGKWWFIFSA-N 282.299 1.667 30 40 CDEB CCCN1CCN(CC(=O)Nc2sccc2C#N)CC1 23477123 ZEDPERJKOYKOGA-UHFFFAOYSA-N 292.408 1.586 30 40 CDEB C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)[C@@H]1[C@H]2COC[C@H]21 1565549073 OXFHJMHQJRZTIT-XADZXUCXSA-N 263.337 1.071 30 40 CDEB O=C1CCCC2=C1[C@H](c1cccc(O)c1)NC(=S)N2 2601603 BJTGVSGWTIUCSM-ZDUSSCGKSA-N 274.345 1.918 30 40 CDEB in-vivo O=C(O)[C@@H](/N=C/c1ccccc1O)[C@H](O)c1ccccc1 20509300 GFGFDSRGTDIDCD-HGHQNMJOSA-N 285.299 1.998 30 40 CDEB CCn1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)c(C)n1 17024533 GNEWMYWODRKGKQ-CQSZACIVSA-N 298.350 1.825 30 40 CDEB COc1ccc(N2C[C@H](COS(C)(=O)=O)CC2=O)cc1 3131351 ILZJAOUJIUVPRJ-SNVBAGLBSA-N 299.348 1.024 30 40 CDEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1 3672132 RUKXMYWTAXOUDL-GFCCVEGCSA-N 288.347 1.740 30 40 CDEB Cc1cc(=O)nc(N/N=C\c2cc([N+](=O)[O-])ccc2O)[nH]1 58992161 YUNDSBNOLHOGKA-MLPAPPSSSA-N 289.251 1.138 30 40 CDEB N#Cc1ccc(/C=C/C(=O)N2CCC[C@H](O)C2)cc1 35187132 MCUVOWYIQNXOLN-NPQIQWPPSA-N 256.305 1.555 30 40 CDEB Cc1ccc(-c2cc3c(=O)n(C/C(N)=N/O)ccn3n2)cc1 57352219 FAAXXDHTZJSAKE-UHFFFAOYSA-N 297.318 1.218 30 40 CDEB C=CCNC(=O)NCc1c(OC)cc(OC)cc1OC 48844243 KYZJRRZGDJZTLP-UHFFFAOYSA-N 280.324 1.698 30 40 CDEB CO/N=C/NC(=O)C(=O)Nc1ccc(Cl)cc1Cl 4051555 UHGVQUWLLWBDFQ-UHFFFAOYSA-N 290.106 1.638 30 40 CDEB CCCC12CN3CN(C1)CC(CCC)(C3)C2=NO 19323103 SODCXBADPBCBCL-UHFFFAOYSA-N 251.374 1.992 30 40 CDEB biogenic O=S1(=O)C[C@H]2N/C(=N/c3ccccc3)S[C@H]2C1 67172472 FASFLJIYFPSBHR-ZJUUUORDSA-N 268.363 1.176 30 40 CDEB N#Cc1ccc(Oc2cccc(C(=O)NCC(N)=O)c2)cc1 67246956 YLMZKRIGJFNJMK-UHFFFAOYSA-N 295.298 1.566 30 40 CDEB N#CCC[C@@H](C#N)Cn1cnc(C2CCC2)cc1=O 90070843 WYRGXHDCWZAKDO-NSHDSACASA-N 256.309 1.954 30 40 CDEB C#CCN(CC)CC(=O)NCCCc1ccccc1 72308244 NENMBYFKLATAIX-UHFFFAOYSA-N 258.365 1.691 30 40 CDEB COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)NO)o1 226290050 WHGOWIGBALUDQU-UHFFFAOYSA-N 278.220 1.982 30 40 CDEB C=CCNC(=O)[C@]1(C)Sc2ccccc2NC1=O 40773671 ZZFYMUSXVBSPNW-ZDUSSCGKSA-N 262.334 1.792 30 40 CDEB CN1C(=O)C[C@H]2[C@H]1CCN2Cc1cccc(C#N)c1 96183759 VWSYWVRFLQODCK-KGLIPLIRSA-N 255.321 1.363 30 40 CDEB C=CCCC[C@@H](C)NC(=O)N1CC[C@@H](S(C)(=O)=O)C1 252484017 FMDSVNHSECLPLQ-VXGBXAGGSA-N 288.413 1.560 30 40 CDEB Cc1nn(C)c(C)c1S(=O)(=O)/N=C(\O)C(C)(C)C 48518406 YRKIQWVLTWAGBA-UHFFFAOYSA-N 273.358 1.728 30 40 CDEB CN(CCC#N)C(=O)c1ccn(-c2cccc(F)c2)n1 58430818 DSOJHICWQPOVEB-UHFFFAOYSA-N 272.283 1.997 30 40 CDEB C/N=C(/NCCN1CCCC1)N[C@@H](C)c1ccc(C)o1 72285637 CLLARWAXDBMFSQ-ZDUSSCGKSA-N 278.400 1.910 30 40 CDEB C#CCn1cnc2c(nnn2-c2cc(C)cc(C)c2)c1=O 4341857 WNQDOZXOAYDPCZ-UHFFFAOYSA-N 279.303 1.227 30 40 CDEB O=c1[nH]nc(-c2ccccc2)n1/N=C\c1ccncc1 8665686 UZVUYTGFIYCSMG-YBEGLDIGSA-N 265.276 1.516 30 40 CDEB CSC(=S)N/N=C1/C(=O)N(C(C)=O)c2ccccc21 103283453 JOLDORZGGOGRIJ-JLHYYAGUSA-N 293.373 1.521 30 40 CDEB Cc1occc1C(=O)[C@H](C#N)C(=O)NC[C@@H]1CCCO1 103502303 MACVILFHAPAQNZ-JQWIXIFHSA-N 276.292 1.206 30 40 CDEB CCOc1ccc(C(=O)ON2C(=O)CCC2=O)cc1 59824341 SMXIUQVAVICSIR-UHFFFAOYSA-N 263.249 1.306 30 40 CDEB Cn1cc(/C=C/C(=O)c2ccc(F)cc2)c(=O)n(C)c1=O 12934447 RYACOIXRCDIYHL-VMPITWQZSA-N 288.278 1.119 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](n2cncn2)C1 69654030 FKDUDONVULEUNN-ZDUSSCGKSA-N 298.306 1.899 30 40 CDEB N#Cc1c(OCC(N)=O)nc(-c2ccccc2)c2c1CCC2 13722366 DNUMIVOVVZLPSD-UHFFFAOYSA-N 293.326 1.973 30 40 CDEB CN1C(=O)CS/C1=N\c1ccc(N2CCOCC2)cc1 4711392 JIAPSHDSWJUELR-PFONDFGASA-N 291.376 1.716 30 40 CDEB C=CCNC(=O)Nc1cccc(S(=O)(=O)C(F)F)c1 67316899 CLDSPPSKJBNUSY-UHFFFAOYSA-N 290.291 1.990 30 40 CDEB N#Cc1cccc(NC(=O)CCN2CCOC2=O)c1 19847156 FDEBJOQXMMIBCE-UHFFFAOYSA-N 259.265 1.339 30 40 CDEB N#Cc1ccccc1CN1Cc2ccccc2C[C@@H]1C(N)=O 71834771 BPXYTKPKWDWQIB-QGZVFWFLSA-N 291.354 1.970 30 40 CDEB Cc1csc([C@@H](C#N)C(=O)NCc2ccco2)n1 95443918 UOBVNSSOYVLZOX-JTQLQIEISA-N 261.306 1.968 30 40 CDEB CC(=O)N[C@@H](C)C(=O)N[C@H](C#N)c1ccccc1C 79049719 FUVSNOUNCXPCTE-GXFFZTMASA-N 259.309 1.201 30 40 CDEB N#Cc1nc(N)n(Cc2ccc3ccccc3n2)c1C#N 95990809 IZQCVBODMCTSQJ-UHFFFAOYSA-N 274.287 1.805 30 40 CDEB CC(C)c1nnc2n1CCN(c1ccc(C#N)cn1)C2 75128577 JIRCBNNJWURZES-UHFFFAOYSA-N 268.324 1.688 30 40 CDEB Cc1nn([C@H]2CCCN(c3cnn(C)c3)C2=O)cc1C#N 408006439 ACNCCGNWLGJUFI-ZDUSSCGKSA-N 284.323 1.165 30 40 CDEB COC(=O)[C@@H]1[C@@H](O)CCCN1Cc1ccc(F)cc1C#N 189608725 CPYRVTHSBVZOMX-KBPBESRZSA-N 292.310 1.196 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2 46088720 FNWPYDDPDGMUMK-UHFFFAOYSA-N 296.348 1.260 30 40 CDEB C#CCCCCNC(=O)N1CC[C@@H](C(=O)OC)[C@@H](C)C1 191070926 FFTJZUHOEQAPBA-QWHCGFSZSA-N 280.368 1.631 30 40 CDEB COc1ccc(/C(=N\O)[C@@H](C)S(C)(=O)=O)cc1 96524506 ADGDBWXLOYRQEL-RWKJSZNZSA-N 257.311 1.307 30 40 CDEB C=CCN1C(=O)CO[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]21 96246306 KUPCXEUYMXDYPP-HUUCEWRRSA-N 290.338 1.423 30 40 CDEB C=CCOC[C@@H]1CC[C@H]2[C@H](CCN2Cc2nccn2C)O1 96186069 BKOHBAPKTVYTMH-KKUMJFAQSA-N 291.395 1.745 30 40 CDEB Cc1ccc(OC[S@@+](C)C(=S)NC#N)c([N+](=O)[O-])c1 604970831 ZLINHCFKJQFOKC-LJQANCHMSA-O 298.369 1.843 30 40 CDEB Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)NC(C)(C)C#N 95444324 SPDPSVJYZGUZKY-UHFFFAOYSA-N 298.412 1.835 30 40 CDEB N#CCCN1CCN(CC(F)(F)C(F)F)CC1 79311821 NNOUFMXADIHVFW-UHFFFAOYSA-N 253.243 1.418 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCc1cccnc1 4304258 SBWDYPXMVPFQJW-UHFFFAOYSA-N 280.287 1.208 30 40 CDEB C#CCn1ccn(-c2ccc(F)c(Cl)c2)c(=O)c1=O 2087050531 MDMPQCJGHRPMSJ-UHFFFAOYSA-N 278.670 1.425 30 40 CDEB C=CCNC(=O)Nc1nnc(Cc2ccccc2)o1 38551183 YZPBDXHYYBJARS-UHFFFAOYSA-N 258.281 1.968 30 40 CDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F 5668949 OHUBSJIIHZDXQL-CYBMUJFWSA-N 293.294 1.757 30 40 CDEB CCOC(=O)[C@]1(C#N)Cc2ccccc2CN1C(C)=O 4748184 JVTLOIPMODEIGL-OAHLLOKOSA-N 272.304 1.417 30 40 CDEB CCn1cc(C#N)c(=O)n(Cc2ccccc2Cl)c1=O 10850060 XDQVTUROZSWCAF-UHFFFAOYSA-N 289.722 1.603 30 40 CDEB CC(C)CC(=O)N[C@@H](C(=O)/N=C1/NCCS1)C(C)C 48222066 BONZAXHUIULMRO-LLVKDONJSA-N 285.413 1.392 30 40 CDEB N#Cc1cnn2c(N)c(-c3ccc(F)cc3)cnc12 2508392 UUVXKHKCIQULLQ-UHFFFAOYSA-N 253.240 1.989 30 40 CDEB N/C(=N\C1CC1)NCCc1coc(-c2ccccc2)n1 66246152 YVHFHUPTCKZSOZ-UHFFFAOYSA-N 270.336 1.951 30 40 CDEB CCc1ccc(N2C[C@H](C(=O)NCC#N)CC2=O)cc1 4731785 QXSXTKRFZSSMAM-GFCCVEGCSA-N 271.320 1.242 30 40 CDEB N#Cc1ccc(NCc2ccc3[nH]c(=O)[nH]c3c2)nc1 96009790 MRUBCKHUMCNOAV-UHFFFAOYSA-N 265.276 1.735 30 40 CDEB CCCC(=O)N1CCC(NC(=O)C#Cc2ccccc2)CC1 81624725 ZOXWDWJMKVHHKO-UHFFFAOYSA-N 298.386 1.945 30 40 CDEB COc1cc(/C=N/N=C2\NC(=O)[C@H](C)S2)ccc1O 16739926 HMIZFRXJCMFHQS-PQHBYJLHSA-N 279.321 1.342 30 40 CDEB Cc1cc(I)cn(CC#N)c1=O 96485202 OWTAAOKBUSIIKV-UHFFFAOYSA-N 274.061 1.285 30 40 CDEB CS[C@@H]1C(C(=O)C(C)C)=C(CC(=O)O)C(=O)N1C 62716229 BPWXMBLVSBSQJZ-GFCCVEGCSA-N 271.338 1.144 30 40 CDEB COC(=O)[C@H]1C[C@H](O)CN1Cc1ccc(Cl)cc1C#N 188609957 VBYBRTHICIJBOH-QWHCGFSZSA-N 294.738 1.320 30 40 CDEB CC/N=C(/N)N(C)CCOc1ccc(Cl)cc1 73783716 JRCGFBGVKRTDKN-UHFFFAOYSA-N 255.749 1.985 30 40 CDEB Cc1nnn2c1CO[C@@H](CNCc1cccc(C#N)c1)C2 96199151 WDXWRPJWSMCGDO-AWEZNQCLSA-N 283.335 1.147 30 40 CDEB O=C(/C=C/c1ccccc1F)ON1C(=O)CCC1=O 97940155 SOYHKSBOGQBWMJ-VMPITWQZSA-N 263.224 1.446 30 40 CDEB COC(=O)[C@H](C)N(CCC#N)C(=O)OC(C)(C)C 148946912 ZDBSLXPGMHAJTE-VIFPVBQESA-N 256.302 1.699 30 40 CDEB CS(=O)(=O)c1ccccc1[S@](=O)CCCC#N 97097929 NPGDVPJYIYWOQD-INIZCTEOSA-N 271.363 1.501 30 40 CDEB N#Cc1cccc(C(=O)N2CCn3nc4c(c3C2)CCC4)c1 253473143 RSURMYVMKDNZIE-UHFFFAOYSA-N 292.342 1.899 30 40 CDEB N#Cc1nn(-c2cccc(Cl)c2)nc1N1CCOCC1 256047396 MIQSPLQOZJSINZ-UHFFFAOYSA-N 289.726 1.629 30 40 CDEB O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccco1 90730814 VPEYAMBJSSFYTF-UHFFFAOYSA-N 299.282 1.821 30 40 CDEB CC1(C)OB(c2cccc3c2CCNC3)OC1(C)C 584644888 SHCIXKMGAVTJEE-UHFFFAOYSA-N 259.158 1.632 30 40 CDEB N#CCCn1nc(-c2ccc3c(c2)OCCCO3)ccc1=O 58209527 LFKJWEGTEXDHEU-UHFFFAOYSA-N 297.314 1.985 30 40 CDEB CCCN(CC#N)CC(=O)NCCc1ccccc1C 58420517 CKOKDXZHEOQIIF-UHFFFAOYSA-N 273.380 1.889 30 40 CDEB Cc1cc(C)cc(OCCC(=O)N2CCOC[C@@H]2C#N)c1 78899364 BBMBFCUHPOLMOI-AWEZNQCLSA-N 288.347 1.823 30 40 CDEB Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H](CN)CC(C)C 95432084 OBHFVUCZNKFSHN-CYBMUJFWSA-N 295.408 1.518 30 40 CDEB CC1(C)OB(c2cnc(OC(F)F)c(C#N)c2)OC1(C)C 1504244765 GKNFLTGUBBMQNB-UHFFFAOYSA-N 296.082 1.854 30 40 CDEB N#Cc1cnn2c(O)cc(Cc3ccccc3)nc12 18063093 WPFNJRUDPANCHK-UHFFFAOYSA-N 250.261 1.897 30 40 CDEB in-vitro C#CCn1ccn(-c2ccccc2CC)c(=O)c1=O 1888914108 GZTOSDZGCJTTSY-UHFFFAOYSA-N 254.289 1.195 30 40 CDEB C=CCNC(=S)N[C@@H](C)c1nnc2n1CCCCC2 25043078 XIKYSHJZHVVDEB-JTQLQIEISA-N 279.413 1.716 30 40 CDEB CSc1nnc(C)c(=O)n1/N=C/c1cccc(O)c1 18193350 XMZOZZBWXFDBGX-NTUHNPAUSA-N 276.321 1.256 30 40 CDEB N#Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]c1=O 1090908 LUYDGPCXFOPIDG-UHFFFAOYSA-N 282.086 1.909 30 40 CDEB Nc1ccc(S(=O)(=O)N/N=C\c2ccco2)cc1 8581518 UNDAOXRINNTJJZ-JYRVWZFOSA-N 265.294 1.174 30 40 CDEB C[C@@H](OS(=O)(=O)c1ccccc1)C(F)(F)[N+](=O)[O-] 2831312 NJBLSDRCWPWUDI-SSDOTTSWSA-N 281.236 1.650 30 40 CDEB N#Cc1cccc(S(=O)(=O)N2CCCC[C@@H]2CN)c1 44556703 OFPADHRHWQFFSB-GFCCVEGCSA-N 279.365 1.060 30 40 CDEB C=CCNC(=O)Cn1nc(C)nc1-c1ccc(C#N)cc1 58265646 NPYUTGMFQOASNT-UHFFFAOYSA-N 281.319 1.427 30 40 CDEB N#Cc1ccc(NCC(=O)NC2CCOCC2)cc1 59200715 UJFHBSXFYQLSST-UHFFFAOYSA-N 259.309 1.265 30 40 CDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccnc1 3907152 GRDBZXTVJYNNAI-LBPRGKRZSA-N 298.306 1.086 30 40 CDEB C[C@@H]1SC(N/N=C/c2ccc(O)c(O)c2)=NC1=O 5185800 GEMXKURJSRXTMT-XDZJJNIASA-N 265.294 1.039 30 40 CDEB Cc1ccc(S(=O)(=O)NNC2=CC(=O)CCC2)cc1 5218157 YBWZTLIWPROEKA-UHFFFAOYSA-N 280.349 1.415 30 40 CDEB CCCCN1C(=O)C(=O)N(Cc2ccccc2C#N)C1=O 7006473 FLTDRTYEWRGYCX-UHFFFAOYSA-N 285.303 1.649 30 40 CDEB COc1ccc(/C(C)=N/Nc2nc(=O)c(C)n[nH]2)cc1 16729434 JHRHVFILLIOMNN-OVCLIPMQSA-N 273.296 1.318 30 40 CDEB CCOC(=O)c1ccc(/C=N/n2c(C)nnc2S)cc1 408864207 XKHHVXJDSZNRJL-RIYZIHGNSA-N 290.348 1.934 30 40 CDEB O=C1C(Cl)=C(N2CCNCC2)C(=O)c2ccccc21 19848848 SMFSTOPZEJJSSV-UHFFFAOYSA-N 276.723 1.421 30 40 CDEB Cc1nnc(NC[C@@H]2CCc3nncn3C2)c(C#N)c1C 72276429 MOYMAMNAASWFNW-NSHDSACASA-N 283.339 1.231 30 40 CDEB C=CCOC1CCN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)CC1 84317687 LYGICGIAIFCZQO-HUUCEWRRSA-N 289.379 1.717 30 40 CDEB C=CCCCN1C(=O)C[C@@H](Cc2cnn(C)c2)C1=O 72675549 QBEFMBNTAMXJRZ-GFCCVEGCSA-N 261.325 1.304 30 40 CDEB Cc1noc(CCCN/C(=N/C2CC2)NCC(C)C)n1 73316082 UBMMDMAVARUNSA-UHFFFAOYSA-N 279.388 1.664 30 40 CDEB C/N=C(\N)Nc1cccc(NC(=O)OCCOC)c1 95959972 UGWDQDNFOJJXMA-UHFFFAOYSA-N 266.301 1.238 30 40 CDEB CN(C)c1ccc(C#N)c(NS(=O)(=O)c2cn[nH]c2)c1 89323054 NNCSXHRAWJSXPU-UHFFFAOYSA-N 291.336 1.148 30 40 CDEB CC(C)N1C[C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)CC1=O 60362923 UHGICWRHBCNHBA-NSHDSACASA-N 288.307 1.888 30 40 CDEB COc1cccc(C#CCO/N=C2/CN3CC[C@@H]2C3)c1 34096116 FXBXWJPMXQHOGD-UPTRSRDDSA-N 270.332 1.755 30 40 CDEB C[C@H](CN=C(N(C)C)N(C)C)NC(=O)OC(C)(C)C 195291968 IRPNOJOWEHQITD-SNVBAGLBSA-N 272.393 1.379 30 40 CDEB CC/N=C(\NCC(CC)(CC)S(C)(=O)=O)NC1CC1 95406718 GOJDIFQZVDVRNY-UHFFFAOYSA-N 289.445 1.307 30 40 CDEB C=CCO[C@@H]1CO[C@@]2(CCCN(Cc3cnn(C)c3)C2)C1 96048196 CSQCQKJIYUVYIB-HOTGVXAUSA-N 291.395 1.746 30 40 CDEB Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H](N)CC2)cc1 253589712 SVBNDZKQJQNMOE-HAQNSBGRSA-N 269.366 1.970 30 40 CDEB CCN(C(=O)/C=C/c1ccc(C#N)cc1)[C@H]1CC(O)=NC1=O 58201170 RUCRJDJOEXKALP-GWJCSSMESA-N 297.314 1.675 30 40 CDEB N#Cc1ccccc1Cn1c(-c2ccccn2)noc1=O 58294947 SWAMXIQVZKGCGZ-UHFFFAOYSA-N 278.271 1.818 30 40 CDEB N#Cc1ccc(C(=O)NCCCn2cccn2)cc1 27928312 LNRMJWFXYRLTHR-UHFFFAOYSA-N 254.293 1.575 30 40 CDEB c1cc(OC[C@H]2CO2)cc(N(C[C@@H]2CO2)C[C@@H]2CO2)c1 103840171 VAGOJLCWTUPBKD-KFWWJZLASA-N 277.320 1.068 30 40 CDEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(Cl)cc1 100150453 NVYCFOJQNJYNSW-DHDCSXOGSA-N 295.755 1.570 30 40 CDEB Cc1cc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)no1 31657072 VXZVEWVEECAEIP-UHFFFAOYSA-N 291.332 1.675 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCC(CO)CC1 46091076 MSJHROYIFUXHOB-DOMZBBRYSA-N 281.400 1.134 30 40 CDEB C[C@H]1CN(c2ncccc2C#N)CCN1Cc1nccn1C 69486146 MHOVFSVPYFDCEX-ZDUSSCGKSA-N 296.378 1.397 30 40 CDEB COc1cc([C@H](C#N)N2CCO[C@@H](C)C2)ccc1O 41194361 RSGBEVXWRYOMDU-JQWIXIFHSA-N 262.309 1.686 30 40 CDEB CC(=O)/C=C(/C)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 4893085 RCMNBNAFSLIBLN-MHVKHXTKSA-N 294.307 1.072 30 40 CDEB C[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1N1CCOCC1 76054546 QNVKEVNXDJRXJC-KBPBESRZSA-N 291.395 1.249 30 40 CDEB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccccc1C#N 61721770 HRJIVQUOAHVIQB-QWRGUYRKSA-N 258.277 1.854 30 40 CDEB CCOC(=O)/C(=N/Nc1cccc([N+](=O)[O-])c1)C(C)=O 100353335 UUJUCVROUYLVAY-SDNWHVSQSA-N 279.252 1.515 30 40 CDEB Cc1nc(CN2CCC[C@@H](N[C@@H](C)CC#N)C2)no1 69518039 INQVAVSBEKHBOJ-CMPLNLGQSA-N 263.345 1.234 30 40 CDEB C=CCO[C@@H](C)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O 49288936 CQMFXNOZWYQHJJ-ZETCQYMHSA-N 290.241 1.923 30 40 CDEB COc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1 18208974 PXEWDUZAXRERFW-UHFFFAOYSA-N 259.290 1.980 30 40 CDEB N#Cc1ncn(CC(=O)NCCc2cccc(Cl)c2)n1 14144233 PZZVNSGYQAFJSZ-UHFFFAOYSA-N 289.726 1.162 30 40 CDEB Cc1nnc(S)n1/N=C/c1ccc(O)cc1O 5547787 HDQPODWRHMIUKP-VZUCSPMQSA-N 250.283 1.169 30 40 CDEB Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccccc1C#N 7708418 GAHPOGWNPQZVHJ-UHFFFAOYSA-N 290.348 1.709 30 40 CDEB C/N=C(\NC)NCc1cccc(C(=O)N2CCCCC2)c1 69350343 WADGOBPHJBUAMQ-UHFFFAOYSA-N 288.395 1.608 30 40 CDEB Cc1cc(C)nc(N2CCN(c3ccc(C#N)cn3)CC2)n1 71821680 CGTLOCAQZGSSRM-UHFFFAOYSA-N 294.362 1.687 30 40 CDEB N#Cc1nccnc1NC[C@H](Cc1ccc(F)cc1)C(N)=O 71803794 YAHJKMRIKALNJI-NSHDSACASA-N 299.309 1.243 30 40 CDEB CN(CCn1cccn1)c1ccc([N+](=O)[O-])c(C#N)c1 97144840 BGKWOLCCKKVSNY-UHFFFAOYSA-N 271.280 1.799 30 40 CDEB C[C@H](C#N)CNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 95433846 QYIJDCIAPIFRKJ-SECBINFHSA-N 283.309 1.174 30 40 CDEB CC[C@@](C)(CCO)NC(=O)NCC#Cc1ccccc1 95429825 ZTEGXHCMHJWZPB-INIZCTEOSA-N 274.364 1.888 30 40 CDEB C/N=C(/NCCc1cnn(C)c1)NCC(C1CC1)C1CC1 95963371 OKROXKOGUOAAPF-UHFFFAOYSA-N 289.427 1.564 30 40 CDEB C=CCNC(=O)COc1nc(Cc2ccc(F)cc2)no1 79031634 QWKLRTXNPFUIAS-UHFFFAOYSA-N 291.282 1.481 30 40 CDEB Cc1nnc(C)n1/N=C/c1cc([N+](=O)[O-])ccc1O 36624046 XXFSCCZXCQLAFY-WUXMJOGZSA-N 261.241 1.391 30 40 CDEB COC[C@H](O)CNc1ccc(C#N)cc1C(F)(F)F 78839249 PKUDDNLBKRVUPS-SECBINFHSA-N 274.242 1.996 30 40 CDEB CC(C)(C)OC(=O)N1CC[C@@H](n2cc(C#N)c(N)n2)C1 72233581 BBKHBWKCODLWNN-SNVBAGLBSA-N 277.328 1.519 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)CO 225650931 UJLSAFIAEVIAHP-GRYCIOLGSA-N 285.752 1.353 30 40 CDEB C=CCN(C)C(=O)N[C@@H](Cn1cncn1)c1ccccc1 195571308 ZQESYJMUCLNKLG-AWEZNQCLSA-N 285.351 1.847 30 40 CDEB N#Cc1ccc(N2CC[C@@H]3[C@@H](CCC(=O)N3C3CC3)C2)cn1 195549325 KNMDCVHUHAWNJU-BLLLJJGKSA-N 296.374 1.933 30 40 CDEB C[C@@H]1CS(=O)(=O)CCN1Cc1ccc(F)c(C#N)c1 96467063 VCQMPGIBGPYSNL-SNVBAGLBSA-N 282.340 1.316 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@H]1C#N 242538927 JIEDYNHMGZVSPH-HBNTYKKESA-N 255.726 1.990 30 40 CDEB C=C1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)OC 675009685 NIJSJXJCNKWIFJ-CYBMUJFWSA-N 295.360 1.487 30 40 CDEB CN(CCC#N)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 57814274 NTBXRAIHJUROOZ-NSHDSACASA-N 263.341 1.150 30 40 CDEB C=CCNC(=O)Nc1nonc1-c1nc2ccccc2[nH]1 5377319 GZTNUJNEQFBMLW-UHFFFAOYSA-N 284.279 1.920 30 40 CDEB CN1CCN(CC#CCOc2ccc3c(c2)OCO3)CC1 20388618 SHAXLKGCKGNMTR-UHFFFAOYSA-N 288.347 1.045 30 40 CDEB C[C@H]1CC[C@H](C(N)=O)CN1Cc1ccc(F)cc1C#N 69811797 QVFIURLRYFOPBE-JQWIXIFHSA-N 275.327 1.783 30 40 CDEB O=C(CCCCCBr)ON1C(=O)CCC1=O 101715730 LZYBXHXMDDHQJM-UHFFFAOYSA-N 292.129 1.549 30 40 CDEB CN(C)C(=NCc1ccccc1CS(C)(=O)=O)N(C)C 97012181 KFEVTCCGMRCNNP-UHFFFAOYSA-N 297.424 1.210 30 40 CDEB Cn1c(NCCC2=CCCCC2)c(C#N)c(=O)n(C)c1=O 8724043 PDUBBMHFWDOIAM-UHFFFAOYSA-N 288.351 1.258 30 40 CDEB CCOC(=O)[C@H]1CCCN(Cc2cc(C#N)n(C)c2C)C1 89983576 BMASAJGMXLWMEH-ZDUSSCGKSA-N 289.379 1.980 30 40 CDEB N#CC1CCN(S(=O)(=O)c2ccccc2)CC1 32105229 XYWZITVCGFPMQL-UHFFFAOYSA-N 250.323 1.611 30 40 CDEB CC(=O)NC1(C#N)CCN(C(=O)OC(C)(C)C)CC1 70453701 QAEYTVRREXWILV-UHFFFAOYSA-N 267.329 1.416 30 40 CDEB C=C(C)[C@@H]1C[C@]2(CO)C(=CC1=O)CC[C@H](O)[C@H]2C 77257613 VXPARNCTMSWSHF-GVUJHPQVSA-N 250.338 1.847 30 40 CDEB biogenic,in-vitro CC(C)CN1C(=O)C(=O)N(CC#Cc2ccccc2)C1=O 191554402 HDIZFUCAXFJFTQ-UHFFFAOYSA-N 284.315 1.485 30 40 CDEB C#C[C@@]1(O)CCCC[C@H]1NCCc1ccc(O)cc1 226097698 HJVMUTVVCWFASS-HZPDHXFCSA-N 259.349 1.831 30 40 CDEB CCN(CC)[C@@H](CN=C(NC)NC)c1ccsc1 97199642 LZLKZOBOWDDLAC-LBPRGKRZSA-N 268.430 1.926 30 40 CDEB O=C(CO)OCCC(F)(C(F)(F)F)C(F)(F)F 1083809862 WMJWVGWKWYGCKP-UHFFFAOYSA-N 272.116 1.745 30 40 CDEB COc1ccc(CCNC(=O)C2(C#N)CC2)cc1OC 49026634 RZWJCGVFBHQSFK-UHFFFAOYSA-N 274.320 1.666 30 40 CDEB C=CCN(CC(F)(F)F)C(=O)[C@H]1C[C@H]1C(=O)O 225458106 LLSYWWNEWVZVNU-NKWVEPMBSA-N 251.204 1.284 30 40 CDEB C=CCNC(=O)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1 5193498 UUJCOMZEVMBBBF-LLVKDONJSA-N 277.299 1.416 30 40 CDEB CC[N+](CC)=C1S[C@H]2CS(=O)(=O)C[C@]2(C)S1 5469216 ITVURUJOXQPFSE-WPRPVWTQSA-N 280.460 1.430 30 40 CDEB C=C[C@H](O)C#CC#C[C@@H](O)[C@H](O)/C=C/CCCCCC 257455109 JKOCBLSUHOIHCL-RZBLDOIQSA-N 276.376 1.789 30 40 CDEB biogenic,in-vitro CC(C)(C)NC(=O)[C@H]1CCN(c2cnccc2C#N)C1 1889070272 MAPDIKXJHBGTIN-LBPRGKRZSA-N 272.352 1.694 30 40 CDEB Cc1csc(=O)n1CC/C(O)=N/c1ncn[nH]1 26259931 XZGMRHLCQIUDAG-UHFFFAOYSA-N 253.287 1.015 30 40 CDEB Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(CC#N)cc1 4625874 AMGDFPKGQAFGMC-UHFFFAOYSA-N 299.290 1.805 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@H]1c1ccccc1 74308 XFMRNIFNQMSMDQ-ZDUSSCGKSA-N 289.287 1.446 30 40 CDEB C/N=C(\NC[C@H](C)Cn1nc(C)cc1C)N[C@@H](C)COC 75611941 VVPQBXHRRYDJGR-AAEUAGOBSA-N 295.431 1.336 30 40 CDEB Cn1c(=O)n(C)c2c(/N=C/c3ccco3)nccc21 103548113 KLNJTRNDFQDVST-OVCLIPMQSA-N 256.265 1.616 30 40 CDEB CCNc1nc2ccccc2nc1[C@@H](C#N)C(=O)OC 12567806 UCLHAWPIKYBNES-SECBINFHSA-N 270.292 1.842 30 40 CDEB N#CC1(C(=O)OCC(=O)Nc2ccccc2O)CCCC1 24984418 VONCBLBSVZFECM-UHFFFAOYSA-N 288.303 1.958 30 40 CDEB C[C@@](C#N)(NC(=O)CN1CCc2ccccc2C1)C1CC1 34886949 CKNXOYAYUXJFTO-KRWDZBQOSA-N 283.375 1.853 30 40 CDEB C#CCNC(=O)N1CCC(C(=O)c2ccccc2)CC1 11607728 XZOOLANXQCCITI-UHFFFAOYSA-N 270.332 1.924 30 40 CDEB CC[C@@H](C#N)NC(=O)CCNC(=O)OCC(F)(F)F 69439485 KLEQVNVYRGAJMN-ZETCQYMHSA-N 281.234 1.083 30 40 CDEB O=C1C=C(O)[C@@H](n2cncn2)[C@@H](c2ccc3c(c2)OCO3)C1 13598807 OGUSQQYDDMMTAU-ABAIWWIYSA-N 299.286 1.746 30 40 CDEB O=S(=O)(N/N=C1/C[C@H]2C=CC[C@H]12)c1ccccc1 6340115 NQCQQIORBXGOER-DCOJFOMHSA-N 262.334 1.917 30 40 CDEB N#CC1(C(=O)NCCC(=O)N2CCCCCC2)CCCC1 65496277 SLKLRCZKBRSXKO-UHFFFAOYSA-N 291.395 1.979 30 40 CDEB CN(CCC#N)C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 6934617 TXQJYMGQTQJSHL-NSHDSACASA-N 275.308 1.000 30 40 CDEB N#CCCN(CC1CC1)S(=O)(=O)C[C@@H]1CCCCO1 68914235 KZQAFSZSHLZXRL-ZDUSSCGKSA-N 286.397 1.511 30 40 CDEB C=CCNC(=O)C[C@H]1CN(Cc2ccccc2)CCO1 71916670 SFVGXBONTDKDAI-HNNXBMFYSA-N 274.364 1.580 30 40 CDEB CS(=O)(=O)/N=C(\O)c1ncccc1OCC(F)(F)F 83937410 FBBIGOHZFNXGPK-UHFFFAOYSA-N 298.242 1.287 30 40 CDEB CCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2C)c1=O 96851394 ZJXHXRWCZDPMBE-ZSOIEALJSA-N 295.367 1.265 30 40 CDEB C=CCOc1ccc(NC(=O)C(=O)NCCCOC)cc1 408708198 HMSXCJXBRSRTGO-UHFFFAOYSA-N 292.335 1.343 30 40 CDEB CC/N=C(/NCc1ccnc(C)n1)N1CCC(C)CC1 73450621 TZMLKASPCQMEFN-UHFFFAOYSA-N 275.400 1.982 30 40 CDEB CC(C)C[C@H](C)OCCC(=O)N1CCOC[C@@H]1C#N 88390862 HQRLZRQHEONIOK-STQMWFEESA-N 268.357 1.579 30 40 CDEB O=C1CSC(=S)N1/N=C\c1cccc(O)c1 35638407 LIPWJBAOKGQSHS-WZUFQYTHSA-N 252.320 1.586 30 40 CDEB CC(=O)N1CC[C@H](NCc2cccc(C#N)c2)[C@H](C)C1 89937549 VWXOOWFRPJGELB-WBMJQRKESA-N 271.364 1.905 30 40 CDEB CC(=O)/C(=N\Nc1ccccc1C)N1CCOCC1 84459724 LYJVIKGETNIJGO-JQIJEIRASA-N 261.325 1.642 30 40 CDEB COc1ccc(C#N)cc1COn1nnc2ccccc21 92309739 QTXNRNIWZPFVSJ-UHFFFAOYSA-N 280.287 1.940 30 40 CDEB CC(C)(C)n1ncn(Cc2ccc(F)c(C#N)c2)c1=O 97378369 LYYPABPYHXPBTE-UHFFFAOYSA-N 274.299 1.859 30 40 CDEB S=C(N/N=C\c1ccccn1)Nc1ccccn1 5011688 WAMAMGLRPFVEBR-DHDCSXOGSA-N 257.322 1.797 30 40 CDEB C=CCn1cnc2c(nnn2-c2ccc(C)c(C)c2)c1=O 4341846 NPQAHSSRDGPIGQ-UHFFFAOYSA-N 281.319 1.780 30 40 CDEB Cn1cc([C@](C)(O)CNc2ncccc2C#N)cn1 76020908 JTNQCBFXLVPPEW-CYBMUJFWSA-N 257.297 1.006 30 40 CDEB CCOC(=O)CN1CCC(Oc2cccc(C#N)c2)CC1 104963317 YRWUBCUJQUKVFA-UHFFFAOYSA-N 288.347 1.965 30 40 CDEB O=C1C2=CC(=O)[C@@H]([N+](=O)[O-])C=C2N=C1c1ccccc1 100644678 NCCPUIMBXSMCDM-NSHDSACASA-N 268.228 1.097 30 40 CDEB CC1(C)C[C@@]2(C=CC(=O)c3ccccc32)/C(=C/C(N)=O)N1 100092750 MPRYOHLQYPZUDV-CRPZLVSXSA-N 282.343 1.818 30 40 CDEB C[C@H]1CCC[C@@]1(C#N)NC(=O)c1cnc2c(c1)ncn2C 97080678 JTKQKMKOLMFUJG-BONVTDFDSA-N 283.335 1.780 30 40 CDEB CC[C@H](C)N/C(N)=N/CCC(=O)NC1CCCC1 72280464 MXGSSIYVQDUZDP-JTQLQIEISA-N 254.378 1.138 30 40 CDEB O=C(C[n+]1cccc(O)c1)NCc1ccc(Cl)cc1 3362821 SYJKXJOILZAKSS-UHFFFAOYSA-O 277.731 1.650 30 40 CDEB C[C@@H](C#N)NC(=O)CCCc1nc(C(C)(C)C)no1 58062905 QVGKKAMWUDXNJE-VIFPVBQESA-N 264.329 1.718 30 40 CDEB N#Cc1ccc(OCCCN2CCC[C@@H](O)C2)cc1 48331263 SYLPEBTXFOOBOG-CQSZACIVSA-N 260.337 1.784 30 40 CDEB C[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 48496855 MWWZPNKCBXEQNQ-GZMMTYOYSA-N 264.306 1.859 30 40 CDEB CC(=O)O/N=C(\Nc1ccccc1C)c1nonc1N 6302729 LARCGXZFOQHPGZ-UHFFFAOYSA-N 275.268 1.297 30 40 CDEB N=C1NNC(=N)C1=NNc1ccc(Br)cc1 4477395 JIDFGDSHAARCNC-UHFFFAOYSA-N 281.117 1.279 30 40 CDEB C[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1N1CCOCC1 76054551 QNVKEVNXDJRXJC-ZIAGYGMSSA-N 291.395 1.249 30 40 CDEB N#Cc1cccnc1N1CCN(C(=O)c2ccco2)CC1 19797703 SCLGMRVBECDXGE-UHFFFAOYSA-N 282.303 1.509 30 40 CDEB N#Cc1ccc(OC[C@@H](O)CN2CCn3ccnc3C2)cc1 97201353 OYDIYMBPNNRTAY-AWEZNQCLSA-N 298.346 1.010 30 40 CDEB CC[C@@H]1CN(CC(=O)N(CC)C[C@@H](C)C#N)CCS1 72861552 RMAYFYPUIHDVNX-QWHCGFSZSA-N 283.441 1.822 30 40 CDEB CCOCCCN/C(=N/C)NCCc1ccc(OC)cc1 78808833 YIXBLLOYSXCFAF-UHFFFAOYSA-N 293.411 1.829 30 40 CDEB C[C@](C#N)(NC(=O)CSc1ncc[nH]1)C1CC1 79004792 BDXNUASULYCHGS-LLVKDONJSA-N 250.327 1.310 30 40 CDEB CNc1oc(COc2ccc3c(c2)OCO3)nc1C#N 32073848 QOEPWNKWUJYECX-UHFFFAOYSA-N 273.248 1.896 30 40 CDEB N#Cc1cccc(NC(=O)Cn2cc(C(=O)O)ccc2=O)c1 95471824 VSRZDEHWPAIDOS-UHFFFAOYSA-N 297.270 1.057 30 40 CDEB C[C@H]1CN(CCCCNc2nccnc2C#N)C[C@@H](C)O1 96461259 RBPDTSLFKGEYFP-BETUJISGSA-N 289.383 1.650 30 40 CDEB N#Cc1nccnc1N[C@H]1CCO[C@@]2(CCSC2)C1 95426388 LYFXXTLUESPQGR-GWCFXTLKSA-N 276.365 1.815 30 40 CDEB CCN(OS(=O)(=O)c1cc(F)cc(F)c1)C(C)=O 98072737 HAYQRVRJSCPENO-UHFFFAOYSA-N 279.264 1.454 30 40 CDEB N#Cc1ccc(CN2CCC(C(N)=O)CC2)c(F)c1 19435401 IEPOEXAJNJVXKU-UHFFFAOYSA-N 261.300 1.395 30 40 CDEB N#CC1(C#N)CO[C@]23CCCCC[C@@H]2[C@@]1(C#N)C(=N)O3 5069163 HOQAFHDNCGYPQY-SWHYSGLUSA-N 270.292 1.844 30 40 CDEB CCO/C(CC(N)=O)=N/Nc1ccccc1[N+](=O)[O-] 16681944 XXZJANYSLNSVIP-SDNWHVSQSA-N 266.257 1.232 30 40 CDEB CC#CCn1ccn(-c2cccc(C)c2C)c(=O)c1=O 2086938254 AWEOBHPZQJBXKQ-UHFFFAOYSA-N 268.316 1.639 30 40 CDEB C=CCO[C@@H]1C[C@H]2CN(C(=O)C3(F)CCC3)CCN2C1 1565550049 NMZHYQYLFYADBT-QWHCGFSZSA-N 282.359 1.366 30 40 CDEB O=S1(=O)N/C(=N/[C@@H]2CCC[C@@H]2F)c2ccccc21 585298922 SKOUBYSUPSLGMR-VHSXEESVSA-N 268.313 1.616 30 40 CDEB N#Cc1cccc(N2CCN(Cc3ccccc3)C(=O)C2)n1 1150139534 BFOHTEOIUVJEKV-UHFFFAOYSA-N 292.342 1.802 30 40 CDEB C=CCNC(=O)NC(=O)CN(C)CCCc1ccccc1 40105859 LFKRJYPGGBVPCN-UHFFFAOYSA-N 289.379 1.563 30 40 CDEB C[C@H]1CN(/C=C2\Oc3cc(O)ccc3C2=O)C[C@@H](C)O1 11865338 LNZQVTCIUDPEEP-DKYYBKFOSA-N 275.304 1.918 30 40 CDEB Cc1c([C@H]2Nc3ccccc3C(=O)N2O)cnn1C 373384 KMTNEQUFQXKRIF-LBPRGKRZSA-N 258.281 1.684 30 40 CDEB Cc1ccccc1C1[C@H](C#N)C(=O)NC(=O)[C@H]1C#N 1573069 UKKAOSWHCJXLMW-QWRGUYRKSA-N 253.261 1.015 30 40 CDEB COc1ccc(OC)c(N2C(=O)C=C(C)[C@]2(O)CC#N)c1 1763268 KQFSMRXGZSWVPH-OAHLLOKOSA-N 288.303 1.599 30 40 CDEB Cc1cc(=O)n2c(c1C#N)S[C@H]1CCCC[C@@]12O 3215186 JGPJNPWONMQLKK-GXFFZTMASA-N 262.334 1.722 30 40 CDEB N#Cc1cccc(C(=O)NC[C@@H]2CN3CCC[C@H]3CO2)c1 61650503 OLFOHOQAMVDQIC-LSDHHAIUSA-N 285.347 1.151 30 40 CDEB CS(=O)(=O)c1nc2ccccc2n1CCCC#N 23107119 MXMUVMATQRJRTJ-UHFFFAOYSA-N 263.322 1.744 30 40 CDEB CC1=C[C@H]2[C@H]([C@@H]3C=C[C@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O 103054661 SYNMHQWAAMUPDP-SUYBMPPQSA-N 276.332 1.025 30 40 CDEB O=C1CCCC(=O)C1=NNc1cccc(C(=O)O)c1 1465711 WEGXBMIQUXSMGF-UHFFFAOYSA-N 260.249 1.475 30 40 CDEB N#Cc1ccc(OC[C@@H](O)CNC2CCC(O)CC2)cc1 3381563 HKIGMMINXURUAK-NRXISQOPSA-N 290.363 1.191 30 40 CDEB COc1ccccc1/C(O)=N/S(=O)(=O)c1cccnc1 48531575 UGLWOQIDWYGZTP-UHFFFAOYSA-N 292.316 1.784 30 40 CDEB CO[C@@H](C)/C(O)=N/S(=O)(=O)c1cccc2cnccc12 69595495 KYCXHHNRRWUEIQ-VIFPVBQESA-N 294.332 1.915 30 40 CDEB C/N=C(/NCCOC)NCc1ccccc1COC 65503114 ZVBNAHAZNXZJEL-UHFFFAOYSA-N 265.357 1.144 30 40 CDEB Cc1nc(C(=O)OC[C@H]2CCCCO2)ccc1C#N 71878507 FCZKTFKNMTVEEX-GFCCVEGCSA-N 260.293 1.988 30 40 CDEB CCCc1nnc(/N=C(\O)C(=O)NCCCN(C)C)s1 19948214 GSVOVIRWEWOFIE-UHFFFAOYSA-N 299.400 1.147 30 40 CDEB C=CCO[C@@H]1CCN(C(=O)Cc2cccc(O)c2)C1 97107787 SZHLKLOWDWQTAL-CQSZACIVSA-N 261.321 1.738 30 40 CDEB C#CCN(Cc1cccc(C)n1)C(=O)[C@H]1CCCN1 72541811 ZGGIREPFHVOHOD-CQSZACIVSA-N 257.337 1.104 30 40 CDEB N#CCN1CCN([C@H]2CCCN(c3ccccc3)C2=O)CC1 72517305 CEMDKFVLQPTDEX-INIZCTEOSA-N 298.390 1.323 30 40 CDEB Cn1cc(N2CCN(c3ccc(C#N)cc3F)CC2=O)cn1 98018809 OCBGAOGXPIDYBE-UHFFFAOYSA-N 299.309 1.284 30 40 CDEB C/N=C1/S/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1C 408930435 XANPUMRNDZPBPE-DWYCGCGSSA-N 293.304 1.832 30 40 CDEB C=CCC[C@H](O)CN1CCC[C@@H]1[C@H](O)C(F)(F)F 128373966 GUPZGKPEHQJPOC-AXFHLTTASA-N 267.291 1.701 30 40 CDEB C#Cc1cccc(NCC(=O)N2C[C@H](C)O[C@H](C)C2)c1 72271154 RPGZHSPYZVSFEF-BETUJISGSA-N 272.348 1.716 30 40 CDEB C[C@H](C#N)Cn1cc(I)cn1 70677587 BIMTURWHXAZDOJ-ZCFIWIBFSA-N 261.066 1.647 30 40 CDEB CCc1c(N)cc(C#N)n1CC(=O)N1CCCCCC1 225859457 AGGIHIWLPKHOGQ-UHFFFAOYSA-N 274.368 1.907 30 40 CDEB COC(CN1CCc2c(sc(N)c2C#N)C1)OC 225451220 YDHZNYAHCSLRGA-UHFFFAOYSA-N 267.354 1.179 30 40 CDEB N#CCCNC(=O)COc1ccc(F)cc1Cl 15709311 AIKJRAOJVABAMX-UHFFFAOYSA-N 256.664 1.888 30 40 CDEB CC1(C)OB(c2ccc3ncc(C#N)n3c2)OC1(C)C 585163950 HSYXPBBUVZVVBG-UHFFFAOYSA-N 269.113 1.505 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)c1n[nH]c(=O)c2ccccc12 37841950 LOEFCHRMIINNPR-SNVBAGLBSA-N 284.319 1.545 30 40 CDEB Cc1ccc(C)c(CC(=O)N2CCO[C@@H](C#N)C2)c1 95950827 MNFIQOPNSWYJDT-AWEZNQCLSA-N 258.321 1.597 30 40 CDEB C=C(C)C(=O)N1CC[C@H]2C[C@@]21C(=O)NCc1cccnc1 2056226528 TXNWODXMNWYUAM-BBRMVZONSA-N 285.347 1.265 30 40 CDEB Cc1occc1C(=O)O/N=C(/N)c1ccc(C)n1C 4769937 ZKGKWJTWIFYUBY-UHFFFAOYSA-N 261.281 1.712 30 40 CDEB N#Cc1ccnc(N2CCC(C(=O)NC3CC3)CC2)c1 376084816 XWIWXZBTJCOVJP-UHFFFAOYSA-N 270.336 1.448 30 40 CDEB C=CCN(CC=C)C(=O)C1=NN(c2ccccc2)C(=O)CN1 32647366 GFVGDWNZJCSZKL-UHFFFAOYSA-N 298.346 1.137 30 40 CDEB C#CCOc1cc(F)ccc1NC(=O)N[C@@H](C)COC 76081681 QIIGFIYEOPWVRG-JTQLQIEISA-N 280.299 1.994 30 40 CDEB O=[N+]([O-])c1ccc(N/N=C\[C@@H]2C=C(CO)OC=C2O)nc1 100525827 HPLJDMPYMGWYQM-YZGKKBKGSA-N 292.251 1.310 30 40 CDEB COc1ccccc1CCN/C(N)=N\c1nc(C)cc(C)n1 28391109 BORYRGQBDPZQAC-UHFFFAOYSA-N 299.378 1.881 30 40 CDEB C=CCNC(=S)NS(=O)(=O)c1ccc(Cl)cc1 3327445 PBPRVRGLFKGUHN-UHFFFAOYSA-N 290.797 1.679 30 40 CDEB N#Cc1cccc(OCCNCCn2cccn2)c1 70021648 VVFKWPIJOVLDMR-UHFFFAOYSA-N 256.309 1.423 30 40 CDEB N#CC1(NC(=O)CSC2=NCCS2)CCCC1 8329441 ATRYJDOOTNUYNP-UHFFFAOYSA-N 269.395 1.775 30 40 CDEB CCn1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)cn1 6490313 HVARPEDKDVHUNR-GFCCVEGCSA-N 272.312 1.372 30 40 CDEB C#CCOc1ccc(N(C)C(=O)Cn2cc(C)cn2)cc1 84265079 BQYSGVUNBLMJAZ-UHFFFAOYSA-N 283.331 1.867 30 40 CDEB N#CCCN(CC1CC1)CN1CCSC1=S 71800023 IUPPBORFSZYIEN-UHFFFAOYSA-N 255.412 1.903 30 40 CDEB CC(C)N/C(=N/C1CC1)NCCNC(=O)C1CCCC1 72625573 OYYHKODXBISRCX-UHFFFAOYSA-N 280.416 1.399 30 40 CDEB CNC(=O)C/C(N)=N/OCCOc1c(C)cccc1C 75093803 KQZWKHWTGJSNGS-UHFFFAOYSA-N 279.340 1.107 30 40 CDEB C=CCNc1ccc(S(=O)(=O)NCC)cc1C(=O)O 217538482 VWSRYZJHHPZMRV-UHFFFAOYSA-N 284.337 1.281 30 40 CDEB CCOC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218009734 WVEDPEDNPMUKOU-IHRRRGAJSA-N 279.361 1.743 30 40 CDEB N/C(=N\CCCOC[C@@H]1CCCO1)N1CCCCCC1 195539966 CAMZWGIZUWFAFS-AWEZNQCLSA-N 283.416 1.763 30 40 CDEB N#Cc1ccc(CCC(=O)Nc2cnns2)cc1 191302836 SVIYMOWRLQGATM-UHFFFAOYSA-N 258.306 1.981 30 40 CDEB COc1ccc([C@H]2[C@@H](C=O)[C@H]2S(C)(=O)=O)cc1 225635696 XPGLMNNWRCMFMV-GRYCIOLGSA-N 254.307 1.021 30 40 CDEB COC[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 252516199 QMQSEHIODDQHAI-BFHYXJOUSA-N 295.360 1.362 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(O)cc1 252616349 JZUBVPBOJIDALR-AUZPSNTRSA-N 282.299 1.533 30 40 CDEB CCNC(=S)N/N=C/c1cn(CC#N)c2ccccc12 6026502 LWJUUBSVTITPEO-RQZCQDPDSA-N 285.376 1.983 30 40 CDEB C=C(C)CNC(=S)N(N)c1ccc(OC)cc1 5601325 KUWDJLDWVSYKFS-UHFFFAOYSA-N 251.355 1.826 30 40 CDEB OCC[C@@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 16138003 VUNZXGNWQTWYDB-QCMVDPEJSA-N 252.358 1.852 30 40 CDEB C[C@H]1C[C@@H](NN(C)C)C(C#N)(C#N)[C@@H](C)C1(C#N)C#N 19172507 HNRKSQOOEKHDGT-SDDRHHMPSA-N 270.340 1.164 30 40 CDEB N#C/C(=N/Nc1cccc(F)c1)C(=N)N1CCOCC1 19818633 NJMIBMOSZMDAHC-VLAVLTJUSA-N 275.287 1.427 30 40 CDEB NC(=O)/C(=N/O)c1nc(-c2ccc(F)cc2)cs1 5592186 WYJZMLZHEDHUFY-DHDCSXOGSA-N 265.269 1.613 30 40 CDEB Cc1cc(OC2CN(c3ccc(C#N)cn3)C2)ccn1 1889090928 IHKSJCJFSCXUFT-UHFFFAOYSA-N 266.304 1.924 30 40 CDEB CCOC(=O)c1cccc(C(C=O)C=O)c1[N+](=O)[O-] 101469883 MKXDZBRUCPUKBR-UHFFFAOYSA-N 265.221 1.253 30 40 CDEB O/N=C1/C2CN3CCN(C2)CC1(c1ccccc1)C3 100729991 DIPMHPMCLVEYHJ-PEZBUJJGSA-N 257.337 1.016 30 40 CDEB C#Cc1cccc(NC(=O)N2CCN(CC)CC2)c1 40526903 GDMHYXDKMJKEPV-UHFFFAOYSA-N 257.337 1.837 30 40 CDEB CCOC(=O)CC(=O)CSc1nc(C)ccc1C#N 6366091 HUQOBXHOJKMLLX-UHFFFAOYSA-N 278.333 1.876 30 40 CDEB C=CCNC(=O)CCc1ccc(S(=O)(=O)NCC)cc1 6891547 RKANISVGSXNXQS-UHFFFAOYSA-N 296.392 1.220 30 40 CDEB COC(=O)CC(=O)CSc1nc(C)ccc1C#N 6897844 XOQLKYVNNMTHCT-UHFFFAOYSA-N 264.306 1.486 30 40 CDEB Cc1cc(=O)n2c3ccccc3n(C[C@H]3CO3)c2c1C#N 7277804 GVBCNDZKRVGVHC-NSHDSACASA-N 279.299 1.833 30 40 CDEB C#CC[C@H](C)OC(=O)[C@@H]1[C@@H]2C[C@@](C)(C[C@H]1C)OC2=O 100744225 OBVSWDKFQWVQOD-JLPNCARGSA-N 264.321 1.919 30 40 CDEB COc1ccc(/C=C2\OC(=O)C(C(C)=O)=C2O)cc1 104197238 GFSYFTDRFLFLHW-XFFZJAGNSA-N 260.245 1.994 30 40 CDEB C[C@H]1Oc2ccccc2O[C@H]1C(=O)/N=C1\NCCS1 36724904 WVZHEHAPOQPWJZ-LDYMZIIASA-N 278.333 1.434 30 40 CDEB CCN(CC)N[C@H]1C[C@@H](C)C(C#N)(C#N)CC1(C#N)C#N 19169527 HATSWGJKXRWIPO-OLZOCXBDSA-N 284.367 1.698 30 40 CDEB Cc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1F 5902753 ASIMZMFOQZPNAP-UHFFFAOYSA-O 278.351 1.219 30 40 CDEB C#CCn1cc(CN(C)C(=O)c2ccc(C)c(O)c2O)cn1 96003991 TYUNZSJJRODHKI-UHFFFAOYSA-N 299.330 1.508 30 40 CDEB C[C@@H]1SC(N/N=C/c2ccc([N+](=O)[O-])cc2)=NC1=O 16676893 VZZLYQBNZLZKQA-NYYVKIQXSA-N 278.293 1.536 30 40 CDEB N#Cc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)CCC2 8224210 SZKNLYOPYPGMCY-UHFFFAOYSA-N 285.278 1.015 30 40 CDEB N#CCCSC1=NN(CCC#N)/C(=C2\C=CC=N2)O1 32924309 TZSPVJZYLPQJEC-KHPPLWFESA-N 273.321 1.960 30 40 CDEB N#C[C@@H](NCC1(O)CCCCC1)[C@@H](O)c1ccccc1 31760405 HQIWYIIVNUKTEZ-CABCVRRESA-N 274.364 1.897 30 40 CDEB N#Cc1ccc(Nc2ncnc3c2NC(=O)CN3)cc1 41121625 WALQKDZLUJYVNJ-UHFFFAOYSA-N 266.264 1.456 30 40 CDEB N#CCCCn1nnn(-c2ccccc2Cl)c1=O 85392119 ULJWXLNBHNCWKT-UHFFFAOYSA-N 263.688 1.386 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)CO 225651995 KGUMWQRDFQENCP-RWMBFGLXSA-N 299.779 1.743 30 40 CDEB C[C@H]1[C@@H](c2ccccc2)C[C@H]1/N=C(/N)N1CCOCC1 195540398 XVNHBOJDWQVQAZ-AEGPPILISA-N 273.380 1.826 30 40 CDEB C=CCO[C@H]1CN(C(=O)c2ccco2)[C@@H]2CCCO[C@H]12 96187039 HKFYDXHONOLBJA-XBFCOCLRSA-N 277.320 1.854 30 40 CDEB Cn1nc(CNC(=O)c2cccc(C#N)c2)c2c1CCOC2 96103966 KWZFZSVZRGBMBW-UHFFFAOYSA-N 296.330 1.294 30 40 CDEB C=CCN1CCN(Cc2cn3ccccc3n2)CC1 54614068 GTETYJCOAANNDU-UHFFFAOYSA-N 256.353 1.638 30 40 CDEB N#CCOC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 5149231 APQLZQHAYPRFBJ-UHFFFAOYSA-N 264.193 1.046 30 40 CDEB N#C[C@H](c1cccc(Br)c1)N1CCNCC1 19272798 RLYXNVNKALGHIG-GFCCVEGCSA-N 280.169 1.919 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccc(F)c(Cl)c1 5251070 ABEKNPIUIFEVTM-UHFFFAOYSA-N 256.664 1.720 30 40 CDEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cn[nH]c1 35238026 NNDNUJPMHKMCIL-SECBINFHSA-N 256.265 1.687 30 40 CDEB C[C@H]1CN(c2ncccc2C#N)CCN1Cc1cnn(C)c1 2298029628 PZOOXJNUGOFLPH-ZDUSSCGKSA-N 296.378 1.397 30 40 CDEB C/C(=N/Nc1ccc(Cl)cc1)c1c(O)[nH]c(=O)[nH]c1=O 5033572 WUCMSZFUHSCSJP-SOFYXZRVSA-N 294.698 1.258 30 40 CDEB Cc1nc(Cl)nc(Cl)c1COS(C)(=O)=O 1691227 JCBWBVLBNPDZNS-UHFFFAOYSA-N 271.125 1.568 30 40 CDEB C=CCNC(=S)N1CCC(C(=O)OCC)CC1 6463391 FYLRPFGXOQMFKR-UHFFFAOYSA-N 256.371 1.322 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C1CCC1 22110925 KTGZTHUBIKTXTI-HZMBPMFUSA-N 266.341 1.773 30 40 CDEB CCOc1ccc(OC)cc1C(=O)/C=C(\O)C(=O)OC 100027875 QKHBLDURGPZWNO-WQLSENKSSA-N 280.276 1.892 30 40 CDEB N#CCCCCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1 58162811 AAGGSPJBGXZSOV-UHFFFAOYSA-N 289.339 1.806 30 40 CDEB Cc1csc(=O)n1CC(=O)OCc1ccc(C#N)cc1 3416940 QYZGVCIUTMWRHS-UHFFFAOYSA-N 288.328 1.833 30 40 CDEB C=CCN(CC(=O)N(C)CCC#N)Cc1cccc(C#N)c1 63300488 YYCGUNXOTYJAFA-UHFFFAOYSA-N 296.374 1.918 30 40 CDEB C/C(=N\Nc1ccccn1)c1ccc(OCC(N)=O)cc1 5637071 XEEOEMLGKJOBFL-WOJGMQOQSA-N 284.319 1.782 30 40 CDEB C#CCN(CC1CC1)C(=O)c1cncc(C(=O)OC)c1 91249598 YUUSBTTYGBDXJG-UHFFFAOYSA-N 272.304 1.354 30 40 CDEB CCc1noc(CC)c1CC(=O)NC1(C#N)CCC1 87199017 AGWLDCRRMDMQTA-UHFFFAOYSA-N 261.325 1.904 30 40 CDEB C=CC/N=C(\NCc1ccccc1CO)NC(C)C 95396916 ZMFONBUATPPADK-UHFFFAOYSA-N 261.369 1.809 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C#N)C(=O)O 218349528 BKGSAIRBVMOVCZ-MBNYWOFBSA-N 293.344 1.490 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C=O)cc1 225657979 WKSJFMPALQZIIK-RDBSUJKOSA-N 277.345 1.468 30 40 CDEB N#CCC1(COC(=O)c2ccc(C(N)=O)cc2)CC1 96442799 XCMDYHPSJFKKBX-UHFFFAOYSA-N 258.277 1.636 30 40 CDEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)COC)C2 96056934 DKKIXORRJZIRDZ-ZFWWWQNUSA-N 283.368 1.233 30 40 CDEB Clc1cc2c(cc1/C=N/n1cnnc1)OCO2 3084364 IBLWNYFCNDALSM-LZWSPWQCSA-N 250.645 1.542 30 40 CDEB CCCN1C(=O)[C@@](O)(C/C(C)=N/O)c2ccccc21 13116526 LHOARXIRVQWPPJ-MFYHJKBNSA-N 262.309 1.871 30 40 CDEB CCNC(=O)Nc1c(C#N)c(C)nn1-c1nc(C)cc(C)n1 14608421 ZJTCJUAQKBADGQ-UHFFFAOYSA-N 299.338 1.601 30 40 CDEB C=CCn1ccn(-c2cc(C)ccc2F)c(=O)c1=O 1888857272 ZWNHOIIUKUPRTF-UHFFFAOYSA-N 260.268 1.633 30 40 CDEB N#Cc1ncccc1N1CC(COc2cccnc2)C1 1776001927 SVQZQYIATARXNO-UHFFFAOYSA-N 266.304 1.863 30 40 CDEB CC(C)(C)OC(=O)N1CCC[C@@H]1COS(C)(=O)=O 39369175 HNCVRGCNKZVUSU-SECBINFHSA-N 279.358 1.362 30 40 CDEB CN(CCC#N)C(=O)COc1ccc2c(c1)CCC2 34651643 YFEGBVZJZCVWBE-UHFFFAOYSA-N 258.321 1.926 30 40 CDEB C=CCNC(=O)COc1cc(Cl)ccc1C(N)=O 58181781 UMCLVCQOOBVSCK-UHFFFAOYSA-N 268.700 1.120 30 40 CDEB N#Cc1ccccc1CS(=O)(=O)c1nc2ncccc2[nH]1 2504140 NWUYVKVEPDFBIU-UHFFFAOYSA-N 298.327 1.803 30 40 CDEB CC(=O)C1(C(C)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N 5726029 QYSZSBGXQUKYKM-ZDUSSCGKSA-N 297.270 1.890 30 40 CDEB Cc1nn(C)cc1[C@H]1C2=C(CCCC2=O)Nc2ncnn21 6921594 VUYSEVIPCFJPRZ-ZDUSSCGKSA-N 284.323 1.342 30 40 CDEB Fc1ccc(-c2n[nH]cc2/C=N/N2CCOCC2)cc1 9882387 MTFSCSITKSQKBJ-LICLKQGHSA-N 274.299 1.882 30 40 CDEB C#CCNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C 84737851 CRKOWEDLTCVNKX-NEPJUHHUSA-N 280.368 1.819 30 40 CDEB N#Cc1ccc(N[C@H]2CCC[C@@H]2C(N)=O)c([N+](=O)[O-])c1 89768268 WQXPEMWIWAJLKA-UWVGGRQHSA-N 274.280 1.532 30 40 CDEB C#CCn1c(=O)nc2n1C(=O)N(c1ccc(Cl)cc1)C2 36360010 FEHRTPBNYJLERE-UHFFFAOYSA-N 288.694 1.320 30 40 CDEB CC1(C)[C@H](C(=O)O)[C@H]1/C(O)=N/c1nc(C(F)(F)F)n[nH]1 72400633 JFDGTENKQSSIEO-IMJSIDKUSA-N 292.217 1.768 30 40 CDEB COc1cccc(OC)c1CNC(=O)C1(C#N)CC1 225991926 INKFVCGGTNEYJI-UHFFFAOYSA-N 260.293 1.624 30 40 CDEB COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1nccn1C 225877283 IQOYRAIFVFJXMA-JTQLQIEISA-N 289.339 1.137 30 40 CDEB C[C@H]1OCC[C@]1(C)NC(O)=Nc1cc(N(C)C)ncn1 329503967 IFGLLYFWMRBLMH-RNCFNFMXSA-N 279.344 1.245 30 40 CDEB CCOc1ccccc1C(=O)NCC#CCN(C)C 75164290 CEFFETGWMOMWLJ-UHFFFAOYSA-N 260.337 1.380 30 40 CDEB C=CCN(CCO)S(=O)(=O)Cc1ccc(C)cc1F 225456777 JIYPQAYQVBJBKA-UHFFFAOYSA-N 287.356 1.444 30 40 CDEB C=CCC[C@@H](C)N[C@@H]1CCN(c2cnn(C)c2)C1=O 195561729 GMZXFUCCILMABE-DGCLKSJQSA-N 262.357 1.470 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)C(=O)O 242581643 OAEXGJZQVNPESP-FOGDFJRCSA-N 299.735 1.445 30 40 CDEB C=CC[n+]1ccc(/C=N/NC(N)=S)c2ccccc21 1567122 ATDQVIIKUPWRJN-UHFFFAOYSA-O 271.369 1.480 30 40 CDEB N#Cc1cccc(C(=O)N2CCn3nccc3C2)c1 238825416 DQAHNANVYOHFGK-UHFFFAOYSA-N 252.277 1.411 30 40 CDEB COc1ccc(CC(=O)Nc2c(C#N)cnn2C)cc1 40024522 JIDCZSMVLZDFKE-UHFFFAOYSA-N 270.292 1.482 30 40 CDEB O=S1(=O)N=C(N/N=C/c2cccnc2)c2ccccc21 84606 WPOIIBBSIBSBSS-OQLLNIDSSA-N 286.316 1.154 30 40 CDEB Cc1[nH]c(=O)c(C#N)cc1-n1nnc2ccccc21 480663 IJKGXZPSFJOFKG-UHFFFAOYSA-N 251.249 1.289 30 40 CDEB CC[C@]1(C)NC(=O)N(/N=C/c2cc(C)[nH]c2C)C1=O 21922980 AUIXSWOZVYCVLI-PZMUVPOTSA-N 262.313 1.686 30 40 CDEB C=CCc1ccc(O[C@@H]2CN[C@H](C(=O)OC)C2)c(OC)c1 42783149 IQGZAKWGQTWGFO-STQMWFEESA-N 291.347 1.706 30 40 CDEB CN1CCO[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C[C@@H]21 108534100 VJVTYDGDFMLFHG-GJZGRUSLSA-N 285.347 1.103 30 40 CDEB CN(C)C(=NC[C@H]1CCN(c2ccccc2)C1)N(C)C 104172604 UWGIQEQWOFRPQC-CQSZACIVSA-N 274.412 1.992 30 40 CDEB CC(C)C[C@@H](C#N)NC(=O)CCNC(=O)C(C)(C)C 71185240 NJFSYBROJVYZPO-NSHDSACASA-N 267.373 1.593 30 40 CDEB O=S(=O)(N/N=C1/C[C@@H]2C=CC[C@H]12)c1ccccc1 6340122 NQCQQIORBXGOER-RNNWNBAISA-N 262.334 1.917 30 40 CDEB CN(CC(=O)N1CCCC1)Cc1cn2ccccc2c1C#N 71793326 RXSLZNIEAMWNTD-UHFFFAOYSA-N 296.374 1.865 30 40 CDEB CC(C)(C)[C@H](NC(=O)NCC#Cc1ccccc1)C(N)=O 89694535 RMMWKXSLQTWLIN-CYBMUJFWSA-N 287.363 1.237 30 40 CDEB C=CCNC(=O)[C@H](C)N(C)Cc1ccccc1OC 44874187 FMYOLPCPSVOKRB-LBPRGKRZSA-N 262.353 1.818 30 40 CDEB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@H]2C=O)cc1 225635720 XPGLMNNWRCMFMV-SDDRHHMPSA-N 254.307 1.021 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)CO 225655452 RDPXUKRCBHHIDC-FRRDWIJNSA-N 283.324 1.228 30 40 CDEB Cc1cc(S(=O)(=O)Nc2c(C#N)cnn2C)c(C)s1 195573233 AOIYOLUTQIIYQR-UHFFFAOYSA-N 296.377 1.771 30 40 CDEB C=CCO[C@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12 96187037 KMBCGGRNDKRVLU-AGIUHOORSA-N 261.325 1.415 30 40 CDEB C[C@@H]1CCCN(/C(N)=N/C[C@@H]2CN3CCCC[C@@H]3CO2)C1 90064963 CTDSHXSVVDPQQG-RBSFLKMASA-N 294.443 1.286 30 40 CDEB N#Cc1ccc(OCCCN2CCCC[C@H]2C(N)=O)cc1 42249659 XGDQCYUMOZXPLL-HNNXBMFYSA-N 287.363 1.667 30 40 CDEB N#Cc1ncn(C[C@H](O)c2ccccc2Br)n1 95438901 XLTSPPGFNKGBBV-JTQLQIEISA-N 293.124 1.646 30 40 CDEB N#Cc1ccc(N2CCC[C@H]2C(=O)NC2CC2)c(F)c1 134896403 HDCJSTNYOPCFPJ-AWEZNQCLSA-N 273.311 1.945 30 40 CDEB CCOC(=O)[C@@H](Cc1ccc(C#N)cc1)NC(C)=O 19721220 OJBIOMVPDOMSEV-CYBMUJFWSA-N 260.293 1.169 30 40 CDEB N#Cc1cccc(CNC(=O)c2ccc(=O)[nH]c2)c1 37493078 XONNUOPYSIOUAE-UHFFFAOYSA-N 253.261 1.177 30 40 CDEB N#CCSC1=NS(=O)(=O)c2ccccc2N1 9708805 GGSIDIYHASZLPK-UHFFFAOYSA-N 253.308 1.414 30 40 CDEB CCC[C@@H](C)C(=O)[C@H](C#N)C(=O)N1CCSCC1 101373377 QWVQDOCYNLXZOV-MNOVXSKESA-N 268.382 1.707 30 40 CDEB C=CCNC(=S)Nc1nc(CC(=O)OCC)cs1 10435137 BWZWVFMVQQUUHD-UHFFFAOYSA-N 285.394 1.721 30 40 CDEB CCn1nnnc1/N=C(\O)c1cccc([N+](=O)[O-])c1C 514920 LESIAXUXVOSYIV-UHFFFAOYSA-N 276.256 1.546 30 40 CDEB N#Cc1nc(NC(=O)c2cc3c(s2)CCOC3)[nH]c1C#N 103188166 ZOGRICLQOVSYBL-UHFFFAOYSA-N 299.315 1.540 30 40 CDEB C#CCOc1ccc(/C=N/NC(=S)NCC)cc1OC 106372366 GXBRBZZMICLHBS-MHWRWJLKSA-N 291.376 1.525 30 40 CDEB N#Cc1ccccc1NC(=S)N1CCC[C@@H](CO)C1 44052453 MPLRMDYVPMUWGD-LLVKDONJSA-N 275.377 1.959 30 40 CDEB N#Cc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1 3315401 BKHKPUZZZBYIPX-UHFFFAOYSA-N 272.304 1.774 30 40 CDEB CCCCC1=NN(C(=O)CC#N)[C@@](O)(C(F)(F)F)C1 408562746 BBGBKYQJZLLEBH-JTQLQIEISA-N 277.246 1.929 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccc(C(=O)OCCC)cc1 19894061 YDOMULLUXSFMSI-UHFFFAOYSA-N 290.319 1.494 30 40 CDEB C[C@H](CS(C)(=O)=O)N(C)C(=O)c1ccc(C#N)cc1 78652129 NOGSSKIVURCYCX-SNVBAGLBSA-N 280.349 1.063 30 40 CDEB C[C@]12CN(/N=C/c3ccccn3)[C@]3(C(N)=O)C[C@H]1CC[C@]23C 36580094 ALEAAHWQTUYBPS-MTMKBGKOSA-N 298.390 1.782 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C#N 218380666 BZERMNYEBIPVMC-DCAQKATOSA-N 270.741 1.071 30 40 CDEB N#Cc1ccc(/C=N\N2C(=O)CSC2=S)cc1 33406661 ZQJJRDCQUHZHIE-MLPAPPSSSA-N 261.331 1.752 30 40 CDEB COC(=O)[C@@H]1CCCN1CCOc1ccc(CC#N)cc1 79311389 CJRQUALMPMLPPU-HNNXBMFYSA-N 288.347 1.769 30 40 CDEB CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 70462087 PJTARDXUWANMOZ-UHFFFAOYSA-N 288.307 1.525 30 40 CDEB N#Cc1cnn(C(=O)[C@@H]2CSc3ccccc32)c1N 96411468 XKOVETAMBVQACV-SNVBAGLBSA-N 270.317 1.867 30 40 CDEB C=C(Cl)Cn1nnc2c(cnn2-c2ccccc2)c1=O 96466075 SPZXVSCDBUWHGU-UHFFFAOYSA-N 287.710 1.730 30 40 CDEB Cc1ccc(N2CCN(c3ncc(C#N)cn3)CC2)cc1 96511513 CVZFDTQEPQPUBW-UHFFFAOYSA-N 279.347 1.983 30 40 CDEB CN(C(=O)Cn1c(=O)n(C)c2ccccc21)C1(C#N)CCC1 58282605 TWQIXXNSTWIARK-UHFFFAOYSA-N 298.346 1.245 30 40 CDEB COCC[C@@](C)(O)CNC(=O)c1cccc(C#N)c1 174879857 MPNRYXFBSGHJOJ-CQSZACIVSA-N 262.309 1.076 30 40 CDEB N#Cc1cccc(CN2CCN(C(=O)C3CC3)CC2)c1 12905164 LINYORXKGXJFOU-UHFFFAOYSA-N 269.348 1.612 30 40 CDEB COC(=O)[C@](O)(/C(=N/O)c1ccccc1)c1ccccc1 16952362 COQNLDZPDMCGFU-WECAROLCSA-N 285.299 1.926 30 40 CDEB O=C(O)[C@H]1CCCN1/N=C/c1cccc([N+](=O)[O-])c1 1707681 CZGDXRJIISEYKH-KAQJVSAMSA-N 263.253 1.478 30 40 CDEB COc1ccc(N2CCN(C(=O)C3(C#N)CC3)CC2)cc1 156022283 QHRGJWJZZWYBBV-UHFFFAOYSA-N 285.347 1.648 30 40 CDEB CCOC(=O)NCC1CCN(c2nccnc2C#N)CC1 206600700 LXEQXKCPXRHJMK-UHFFFAOYSA-N 289.339 1.311 30 40 CDEB CC1(C)OB(c2ccc3[nH]nc([N+](=O)[O-])c3c2)OC1(C)C 575440874 SLCVYTFLAFBLAC-UHFFFAOYSA-N 289.100 1.770 30 40 CDEB C=C[C@H](O)C#CC#C[C@@H](O)[C@@H](O)/C=C/CCCCCC 238743765 JKOCBLSUHOIHCL-ADNDVMJWSA-N 276.376 1.789 30 40 CDEB biogenic,in-vitro N#Cc1cc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)ccn1 1889061766 DEUGBLPGCQFQCE-CHWSQXEVSA-N 268.364 1.874 30 40 CDEB COc1cnc(O[C@@H]2CCN(c3ccc(C#N)nc3)C2)nc1 2086968251 HKTCUDVXRGZDNO-CYBMUJFWSA-N 297.318 1.410 30 40 CDEB CC[C@](C)(C(=O)OC)C1=CC(=O)[C@H](C)[C@H](C(=O)O)C1 2332242495 ZEQCLROSFSSCLM-PWZJLYFZSA-N 268.309 1.812 30 40 CDEB N#Cc1ccc(N2CCN(c3ccc(C#N)cn3)CC2)nc1 40067544 HTSLGHODBAVTSY-UHFFFAOYSA-N 290.330 1.547 30 40 CDEB COC(CN/C(C)=C(C(C)=O)/C(C(C)=O)=C(\C)O)OC 100749897 GECHGGDVLHPQJT-WCKMZMOMSA-N 285.340 1.479 30 40 CDEB biogenic N#Cc1c(Cl)nsc1NCCN1CCOCC1 20445471 RKRFNFNVSLZSGO-UHFFFAOYSA-N 272.761 1.412 30 40 CDEB CC(=O)NCCN/C=C1/Sc2ccccc2C1=O 100865038 CHLILJKVFVWLLK-XYOKQWHBSA-N 262.334 1.542 30 40 CDEB C/N=C(\N)SCc1cc([N+](=O)[O-])ccc1OC 29496694 ICPIHQYPPATANN-UHFFFAOYSA-N 255.299 1.781 30 40 CDEB COc1ccc(C(=O)C[n+]2c(N)n(N)c3ccccc32)cc1 2066491 BJPGSQWAHQPZNY-UHFFFAOYSA-O 297.338 1.116 30 40 CDEB C=CCOC(=O)OCCOCCOC(=O)OCC=C 3875950 JHQVCQDWGSXTFE-UHFFFAOYSA-N 274.269 1.681 30 40 CDEB C/N=C(/NCCOC)NCc1cc2ccccc2o1 72271804 FSXDBEURJNJHSA-UHFFFAOYSA-N 261.325 1.744 30 40 CDEB C[C@H]1CCCCN1S(=O)(=O)N(C)C[C@@H](C)C#N 47952794 LAQBOCVWAVMWDY-QWRGUYRKSA-N 259.375 1.197 30 40 CDEB N#CCCNC(=O)CN(Cc1ccc(F)cc1)C1CC1 44889320 HXCKBWSODVURFS-UHFFFAOYSA-N 275.327 1.820 30 40 CDEB N#CCN(CC#N)C(=O)CSc1ccc(F)c(F)c1 69456454 CRWULUWUHGQENT-UHFFFAOYSA-N 281.287 1.933 30 40 CDEB COC(=O)[C@@]1(C#N)[C@H](C(=O)c2ccccc2)C1(C#N)C#N 96336117 ITNDKBJAWXCAIC-IUODEOHRSA-N 279.255 1.216 30 40 CDEB N#Cc1cccc(CS(=O)(=O)OCC(F)(F)F)c1 71891042 CDKPYMQJHJWQAJ-UHFFFAOYSA-N 279.239 1.967 30 40 CDEB N#CCN1CCC(CNc2ncc(Cl)cn2)CC1 95415020 UINOTQFMVWNKTK-UHFFFAOYSA-N 265.748 1.777 30 40 CDEB Cn1cc(C#N)cc1C(=O)NC[C@@H]1COc2ccccc2O1 79047430 XVTOZLQABHQCRD-GFCCVEGCSA-N 297.314 1.467 30 40 CDEB CC(C)(C)CN(CCCO)C(=O)c1ccc(C#N)cn1 95994387 WTKVRECBPKWRCO-UHFFFAOYSA-N 275.352 1.824 30 40 CDEB C=C(C)Cn1c(=O)n(C)c(=O)c2cc(C)sc21 32074204 YJZLODRMKAPNNM-UHFFFAOYSA-N 250.323 1.646 30 40 CDEB S/C(=N/N=C/c1ccncc1)N/N=C\c1ccncc1 33748603 DJONJRVHXNPXKC-ZAGBYUSBSA-N 284.348 1.720 30 40 CDEB CCCCn1c(C#N)cc(N)c1N1CCN(C)CC1 225868994 BZYPOKQHUDSOKT-UHFFFAOYSA-N 261.373 1.494 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2C 252484480 FXMKATVMTCQAEJ-UHFFFAOYSA-N 294.376 1.450 30 40 CDEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)[C@H]1CCCO1 253372852 GYTRXQOGFDTBMO-YJNKXOJESA-N 295.379 1.374 30 40 CDEB C=CCNC(=O)c1cc([C@H]2CCCN(C)C2)nc(C)n1 257268600 MMJSIEJISONTGX-LBPRGKRZSA-N 274.368 1.510 30 40 CDEB CN(C)c1ccc(CN/C(N)=N/C[C@@H]2CCCO2)cc1 58184927 JSTRPTAQRMFIBU-AWEZNQCLSA-N 276.384 1.336 30 40 CDEB N#C[C@H]1C(=O)NC(=S)N[C@H]1c1ccc2c(c1)CCC2 17124989 FHKACPDLPRVAKK-NEPJUHHUSA-N 271.345 1.360 30 40 CDEB C/C(CC(=O)Nc1cccc(Cl)c1C)=N/N=C(N)N 17211528 ALBZJEQXIILZJS-IDUWFGFVSA-N 281.747 1.626 30 40 CDEB COc1cc(OC)c(OC)cc1/C=N/Nc1nonc1N 4320863 JDGHUVLZJQOXGE-MKMNVTDBSA-N 293.283 1.124 30 40 CDEB CN1CCN(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1 3225271 SKRDMVKOCQRRPA-NTEUORMPSA-N 282.731 1.830 30 40 CDEB N#CC1(C#N)C(c2cccc([N+](=O)[O-])c2)C1(C#N)C#N 1643310 VYEWLDFXTXNLRY-UHFFFAOYSA-N 263.216 1.759 30 40 CDEB N#CCCN(CCC#N)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102233420 UMUQMOKTBRKBOD-BETUJISGSA-N 286.335 1.024 30 40 CDEB C=CCNC(=O)CSc1nnc(Cn2ccc(C)n2)o1 2730790 AXIOCHARCAFVKR-UHFFFAOYSA-N 293.352 1.017 30 40 CDEB COCCN1CCC[C@H](Nc2ccc(C#N)cn2)C1 69897398 ZBXLTFQOQAJQEY-ZDUSSCGKSA-N 260.341 1.476 30 40 CDEB COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1cccc(F)c1 103502986 CMQAARGQRNRUFH-SKDRFNHKSA-N 278.283 1.299 30 40 CDEB COc1ccc(OC)c(CCC(=O)/N=C2/NCCS2)c1 58617876 KBKUITLJBGAARR-UHFFFAOYSA-N 294.376 1.855 30 40 CDEB CCN/C(S)=N/N=C\c1cccc(OC)c1O 57830353 AGJXYFWCUVRCHU-QPEQYQDCSA-N 253.327 1.630 30 40 CDEB N#Cc1ccc(NCCNC(=O)c2cccc(F)c2)nc1 24985047 SPRSXFUCRNEPAF-UHFFFAOYSA-N 284.294 1.934 30 40 CDEB C=C1C[C@@H](O)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H]2[C@H]1C[C@H]1O[C@]21C 104154589 VHMXKQUYGYSNAU-UGOMXACGSA-N 264.321 1.279 30 40 CDEB CCOc1cc(/C=N/OCC(=O)O)ccc1OC 69054836 XSNDWYMCQXSFPB-NTUHNPAUSA-N 253.254 1.529 30 40 CDEB CCc1cccc2c(C#N)cn(CC(=O)NCCOC)c12 4075040 CRKQPQAQTCSFTN-UHFFFAOYSA-N 285.347 1.838 30 40 CDEB Cn1ccnc1CN1CC[C@H](CNc2ncccc2C#N)C1 65517675 ACJSSQLFCYKXRK-CYBMUJFWSA-N 296.378 1.621 30 40 CDEB CCN(CC)CC#CCN1C(=O)c2ccccc2C1=O 28090831 DEWGBLHKQDVWLX-UHFFFAOYSA-N 270.332 1.628 30 40 CDEB in-vivo C/C(=N/Nc1ccc2nncn2n1)c1cccc(O)c1 4951872 QPUOUUPZHVJENQ-DHDCSXOGSA-N 268.280 1.666 30 40 CDEB N#Cc1cccn(CCOc2ccccc2[N+](=O)[O-])c1=O 96007388 FPQMECPSEFBFGI-UHFFFAOYSA-N 285.259 1.707 30 40 CDEB N#Cc1ccc(N2CCN(C3CNC3)CC2)c(Cl)c1 90307938 ONTAXDJRJSHJJL-UHFFFAOYSA-N 276.771 1.305 30 40 CDEB CC(C)/N=C(\NCc1ccccn1)NC[C@H]1CCCO1 78949478 STUMJVVBORBQGT-CQSZACIVSA-N 276.384 1.704 30 40 CDEB CN(C)c1ncnc2c1CN(C[C@@H](C#N)CCC#N)CC2 65462938 QGAWVMWRAJZYPI-GFCCVEGCSA-N 284.367 1.344 30 40 CDEB CSc1ncnc(NCc2cnn(C)c2)c1C#N 72239490 OZUYBHGFQKTHDH-UHFFFAOYSA-N 260.326 1.416 30 40 CDEB Cc1nc(N2CCN(C(C)C)CC2)ccc1/C=N/O 72224741 WONXPKDEFXHBGC-XNTDXEJSSA-N 262.357 1.729 30 40 CDEB CC(=O)C1=C(C)NC(N)=N[C@@H]1c1ccc([N+](=O)[O-])o1 33777449 XTHNTBKRZOHSDK-SNVBAGLBSA-N 264.241 1.010 30 40 CDEB C=CCN1C(=O)C[C@H]2[C@@H]1CCN2Cc1csc(C)n1 96245852 VGAYUIJMRGYYBB-STQMWFEESA-N 277.393 1.813 30 40 CDEB C[C@@H]1O[C@@H](C)[C@H](O)C2=C1C(=O)c1ccccc1C2=O 5664629 HKZOWIWONQIFID-UPFKWVMWSA-N 258.273 1.530 30 40 CDEB Cc1c(/N=C2\CCCN2)c(=O)n(-c2ccccc2)n1C 19878922 FFEFOBYMLQJMFB-UHFFFAOYSA-N 270.336 1.898 30 40 CDEB N#Cc1cccnc1N1CCC[C@@H](NC(=O)C2CC2)C1 1058097210 QNWWYVILWPUZEG-CYBMUJFWSA-N 270.336 1.448 30 40 CDEB Cc1csc(C2=C3NC(=O)c4ccccc4N3CC2=O)n1 101497028 PQRYQGZSCRVDPG-UHFFFAOYSA-N 297.339 1.953 30 40 CDEB CC(C)(CCCNc1nccnc1C#N)C1OCCO1 69871321 WMLSIVVXYMVNKW-UHFFFAOYSA-N 276.340 1.939 30 40 CDEB C[C@H]1CN(c2ccccc2)C[C@H](C)OS(=O)O1 1582132 DKUVKCAZLWMKLQ-QWRGUYRKSA-N 255.339 1.896 30 40 CDEB CCOC(=O)[C@@H](Sc1nc(C)ccc1C#N)C(C)=O 4451116 KFHKMUKEZFIJBE-NSHDSACASA-N 278.333 1.875 30 40 CDEB N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C12CCC[C@H](C(F)(F)F)C2 4946253 QCJGSFGIQVZCKD-CIUDSAMLSA-N 299.252 1.661 30 40 CDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1ccccc1 103502932 WISXCADVAANQER-ZYHUDNBSSA-N 260.293 1.160 30 40 CDEB C=C[C@@H](C)c1c(C(=O)OC)c2n(c(=O)c1O)CCC2 26897277 STGDYOYYKACPQU-MRVPVSSYSA-N 263.293 1.576 30 40 CDEB CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1ccc(C#N)cn1 69589342 ARRIECYEYQOKCB-CABCVRRESA-N 284.363 1.933 30 40 CDEB Cc1nnc2n1CCN(Cc1ccc(F)cc1C#N)C2 69571475 SUQNLHURWLGUIE-UHFFFAOYSA-N 271.299 1.613 30 40 CDEB CC1=NNC(=O)/C1=N\Nc1cccc(C(F)(F)F)c1 13396462 MMAVKGDMWRUVRF-UHFFFAOYSA-N 270.214 1.979 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnnn1C1CC1 15050405 DRYCSWGWXOVRDW-GFCCVEGCSA-N 294.384 1.155 30 40 CDEB C#CCN1CCC(C(=O)N(C)Cc2ccccn2)CC1 67843687 XUDACMZHMQFCKR-UHFFFAOYSA-N 271.364 1.385 30 40 CDEB COCCN/C(N)=N/Cc1ccc([C@@H]2C[C@H]2C)o1 72280350 GEEMUEVBXWKPEU-MWLCHTKSSA-N 251.330 1.454 30 40 CDEB CC/N=C(\NCC)NCCc1ccc(OC)c(F)c1 171413392 VPEZDGRLBUVRQC-UHFFFAOYSA-N 267.348 1.952 30 40 CDEB CCOC(=O)[C@]1(C#N)CC[C@@H](S(=O)(=O)CC)C1 217943804 PFZKIOQZKIKZRB-MWLCHTKSSA-N 259.327 1.047 30 40 CDEB Cc1ocnc1C/N=C(/O)N(C)[C@@H]1CCN(C)C[C@H]1C 329387095 QAOUKPKTNQHFDU-ZWNOBZJWSA-N 280.372 1.669 30 40 CDEB CSc1ccccc1S(=O)(=O)NC(C)(C)C#N 195571751 MFXUNBVLLZHFMB-UHFFFAOYSA-N 270.379 1.989 30 40 CDEB CCOc1cc2c(cc1CN=C(NC)NC)O[C@@H](C)C2 225507714 WOVNDFNGBUPHJG-JTQLQIEISA-N 277.368 1.704 30 40 CDEB C=CC[C@H](CO)NC(=O)[C@@H](C)NC(=O)c1cccc(C)c1 192688601 MPMXZDMSGHPKNY-TZMCWYRMSA-N 290.363 1.167 30 40 CDEB C=CC[C@H](CO)NC(=O)[C@H](C)NC(=O)c1cccc(C)c1 192688587 MPMXZDMSGHPKNY-GXTWGEPZSA-N 290.363 1.167 30 40 CDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc(N)cc1 96524519 RCQFLYWRUQERSM-WBGQNJONSA-N 256.327 1.270 30 40 CDEB C=CCNC(=O)COc1ccc(CO)cc1Cl 43490251 AJPKXMQQSZUQKA-UHFFFAOYSA-N 255.701 1.513 30 40 CDEB CCOC(=O)N(C)CC(=O)N(CC#N)Cc1ccccc1 69570541 NSAUTCXDLFYGQP-UHFFFAOYSA-N 289.335 1.627 30 40 CDEB C=C(Cl)CN(C)[C@H]1CCC[C@@H]1S(C)(=O)=O 96483377 FFSMKHLQHIVSPN-UWVGGRQHSA-N 251.779 1.636 30 40 CDEB N#Cc1nccnc1N[C@@H]1c2ccccc2C[C@H]1O 96446500 UWQHYZFRAQLFQE-CHWSQXEVSA-N 252.277 1.418 30 40 CDEB CNC(=S)N/N=C/c1c(C)nn(-c2ccccc2)c1C 5234646 JVKRBUUXYMVBCL-CXUHLZMHSA-N 287.392 1.917 30 40 CDEB COc1ccc(/C=C/C(C)=N\NC(N)=S)cc1OC 6157842 OFEYIKOYDNFBGI-RAVRHJGSSA-N 279.365 1.926 30 40 CDEB C=C1[C@@H](O)C[C@@H]2[C@H](O)[C@]3(C)CCC(C)(C)[C@H]3[C@@]12O 5410980 MSSZYRMGVCIJLX-NBVFDPJVSA-N 252.354 1.472 30 40 CDEB Cc1nc(N2CCC(C(N)=O)CC2)c(C#N)c(C)c1Cl 1889059892 DHZRCRAKTWAKFN-UHFFFAOYSA-N 292.770 1.925 30 40 CDEB N#Cc1ccc(N2C[C@H]3CCN(C(=O)C4CC4)[C@H]3C2)nc1 1889096211 GUAQCSQYFFBOOO-KGLIPLIRSA-N 282.347 1.400 30 40 CDEB COc1cc(CNc2nnc(C)c(C)c2C#N)ccn1 24056180 DYGXDKNLANCTJR-UHFFFAOYSA-N 269.308 1.981 30 40 CDEB N#C[C@@H](COC(=O)Nc1cccc(Cl)c1)OCCO 2045535 SOYGFVHKVCDYFG-NSHDSACASA-N 284.699 1.790 30 40 CDEB C=CC[C@@]1(Cl)C(=O)C(Cl)=C(NC)C1(OC)OC 100747080 SDZGHBDITQUNSW-SNVBAGLBSA-N 280.151 1.782 30 40 CDEB biogenic COc1ccc(OC)c(/C=N\N2C(=O)CSC2=S)c1 59402192 BPTZDJGHDCHGDJ-MLPAPPSSSA-N 296.373 1.898 30 40 CDEB CC(C)(C)O[C@@H]1C2[C@@H]3[C@@H]2[C@@H]2C1[C@@H]3C(C#N)(C#N)C2(C#N)C#N 100022859 MJRZJIQDVUXQOS-YAXNMXGSSA-N 292.342 1.989 30 40 CDEB N/C(=N/OCC(=O)Nc1ccccc1)c1ccccc1 5295596 FHIHXTXJCJHQOA-UHFFFAOYSA-N 269.304 1.962 30 40 CDEB C=CCN(Cc1ccc(Cl)s1)C(=O)CNC(N)=O 14168089 SZGYGPAIHUYDJT-UHFFFAOYSA-N 287.772 1.584 30 40 CDEB COC(=O)c1cc(N)ccc1B1OC(C)(C)C(C)(C)O1 307154762 DEHMHXLMFDCVLL-UHFFFAOYSA-N 277.129 1.355 30 40 CDEB COc1cc(CO)cc(Br)c1OCC#N 15356883 IBVLCWGKHTXOJH-UHFFFAOYSA-N 272.098 1.852 30 40 CDEB Cn1cc(CCC(=O)N[C@H](C#N)C2CCCCC2)cn1 96451383 SPGXGWJMMFPJCX-CQSZACIVSA-N 274.368 1.941 30 40 CDEB C=CCn1ncc(Br)c(Br)c1=O 39003422 KPCQBZKTRRDORQ-UHFFFAOYSA-N 293.946 1.954 30 40 CDEB N#Cc1ccc(N2CCN(c3ccc(O)cc3)CC2)nc1 34751404 SXLBVOOSLOONPU-UHFFFAOYSA-N 280.331 1.985 30 40 CDEB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218065967 RKXMMDDJIQLZSE-NEPJUHHUSA-N 276.317 1.239 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)CSc1nnnn1C1CC1 48598244 ITUZFQUOBZZJIL-VIFPVBQESA-N 294.384 1.108 30 40 CDEB C#CCCCCNC(=O)N1CCC[C@@H](C2(C)OCCO2)C1 96502263 QMTSXPYGGVXODB-CQSZACIVSA-N 294.395 1.975 30 40 CDEB CC(C)c1nnc(CNc2ccc(C#N)cn2)n1C 97234928 YXIGRTYDHHMXEE-UHFFFAOYSA-N 256.313 1.817 30 40 CDEB CNC(=NCc1ccc(CN(C)C)c(F)c1)NC 97230151 MHZUGOLWUXXUBP-UHFFFAOYSA-N 252.337 1.182 30 40 CDEB CC(=O)/N=C1/NC(=O)[C@@H](CC(=O)c2ccccc2)S1 5829533 VERHPAFMRGJYFQ-LLVKDONJSA-N 276.317 1.394 30 40 CDEB C/C(=N/N)C(=O)S(=O)(=O)c1c(C)cc(C)cc1C 16954349 JUKXSUOXOMSBNB-UVTDQMKNSA-N 268.338 1.247 30 40 CDEB N#Cc1ncn(CCCc2nc(-c3cccs3)no2)n1 21915064 KEIIIPFVPPIIEP-UHFFFAOYSA-N 286.320 1.894 30 40 CDEB Cc1nc(S(=O)(=O)n2ccnc2)c(C#N)c(C)c1Cl 32887 AKIDKOUWQWVMIF-UHFFFAOYSA-N 296.739 1.657 30 40 CDEB CN1CC[C@@H](Nc2cc(C#N)c3ccccc3n2)C1=O 78020690 PNISEVCNHVZRQQ-CYBMUJFWSA-N 266.304 1.749 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1nn(CC(C)C)cc1C(F)F 101857139 LLCRVSOBBGMDPT-MRVPVSSYSA-N 298.293 1.545 30 40 CDEB CC1=C[C@@H]2[C@@H]([C@@H]3C=C[C@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O 103054655 SYNMHQWAAMUPDP-YAENPDDASA-N 276.332 1.025 30 40 CDEB C=CCNC(=S)N/N=C\c1ccc(O)c([N+](=O)[O-])c1 12363493 DJABYGMFSRZEDA-QPEQYQDCSA-N 280.309 1.284 30 40 CDEB NC(=S)N/N=C1\[C@H]2CCC[C@H]1[C@]1(O)CCCC[C@@H]1C2 100644068 XCCBIVGXAPNROM-YWAKBDTESA-N 281.425 1.917 30 40 CDEB C=CCNC(=S)/N=C1/N=[S@@](C)(=O)c2ccccc21 104201684 OQWPFXGJDASRLW-BJRSVTDJSA-N 279.390 1.964 30 40 CDEB CCOC(=O)C[n+]1c(N)sc2cc(Cl)ccc21 61968196 DUBCQTPXMMKRAJ-UHFFFAOYSA-O 271.749 1.988 30 40 CDEB C[C@H]1CN(C)CCN1[C@H](C)C(=O)NC1(C#N)CCCCC1 107580684 IMCIVMADZDJVGQ-UONOGXRCSA-N 292.427 1.353 30 40 CDEB CC(=O)C(/N=N/c1ccc(S(N)(=O)=O)cc1)=C(/C)O 100488102 GUNKXQFAGYCLES-GYZZCKOYSA-N 283.309 1.796 30 40 CDEB N#Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 3302358 TWDVOJAQCCKQRS-UHFFFAOYSA-N 284.271 1.624 30 40 CDEB N#Cc1cnn(C(=O)c2ccc(F)cc2Cl)c1N 58342493 GEWACLORSUYXET-UHFFFAOYSA-N 264.647 1.818 30 40 CDEB C=CCNC(=O)[C@@H]1CC(c2cc(OC)ccc2OC)=NO1 5030741 DIHGTMLYEQXBOS-AWEZNQCLSA-N 290.319 1.499 30 40 CDEB CN1CCN(c2nc(C#N)cc(-c3ccccc3)n2)CC1 4859887 WZSQNGJVDDWAMW-UHFFFAOYSA-N 279.347 1.767 30 40 CDEB aggregator CCCC(=O)N[C@@H]1CCCN(c2ccc(C#N)nc2)C1 80976931 ANQCMPQXVJNXCL-CYBMUJFWSA-N 272.352 1.838 30 40 CDEB N#CCC[C@H](C#N)CN1C(=O)NC2(CCCCC2)C1=O 9336943 RAIDNRFFVJFCJP-LLVKDONJSA-N 274.324 1.685 30 40 CDEB C[C@@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@@H]1N(C)C 78895480 PWJOFHXYAWQJAS-OLZOCXBDSA-N 263.385 1.869 30 40 CDEB N/C(=N\c1cccnc1)Nc1ncccc1[N+](=O)[O-] 225240131 LNOSEWVOXGBJCZ-UHFFFAOYSA-N 258.241 1.443 30 40 CDEB C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1ccccn1 96060504 RJVBSONVOQBDSH-HNNXBMFYSA-N 299.378 1.512 30 40 CDEB Cc1cc(=NC(O)=Nc2ccc(OC(F)F)nc2)[nH][nH]1 330032443 NBWAEKDORBABNC-UHFFFAOYSA-N 283.238 1.794 30 40 CDEB COc1ncc(B2OC(C)(C)C(C)(C)O2)c2ccn(C)c12 953044000 USYWKNJUAJVNJL-UHFFFAOYSA-N 288.156 1.881 30 40 CDEB C#CCN1CCN(CCOc2ccccc2[N+](=O)[O-])CC1 89261741 KBSYOYMVUZXCKV-UHFFFAOYSA-N 289.335 1.224 30 40 CDEB CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@H]1CCC(C)C 5053054 HEUGEMJVVOMBIB-UYJHQMFVSA-N 298.379 1.458 30 40 CDEB CC(C)(C)C(=O)NC(=S)N/C(=N/O)c1ccccc1 16322697 LQRDGTWLXVXTKN-UHFFFAOYSA-N 279.365 1.859 30 40 CDEB N#Cc1nccnc1N1CC[C@H](COc2cnccn2)C1 2298187959 JJTKOJOESAIDLD-NSHDSACASA-N 282.307 1.044 30 40 CDEB C=CCN(CC=C)C(=O)Nc1ccccc1CC(N)=O 40527108 VNQNWOJLTJTMPX-UHFFFAOYSA-N 273.336 1.920 30 40 CDEB C#CCn1c(CN2CCOCC2)nc2ccccc21 21785162 KUWXGEJHADERBL-UHFFFAOYSA-N 255.321 1.502 30 40 CDEB NC(=S)N/N=C/C(=O)c1ccc(Br)cc1 104086260 LCVKZOUFPQUATN-LFYBBSHMSA-N 286.154 1.451 30 40 CDEB Cc1nnc(N/N=C/c2ccc(C(C)C)cc2)n1N 4199318 AXDXRFJQNNISGL-OVCLIPMQSA-N 258.329 1.870 30 40 CDEB N#C[C@@H](c1ccc(Br)cc1)N1CCNCC1 19276062 XVWJNCXBTLEMBD-LBPRGKRZSA-N 280.169 1.919 30 40 CDEB in-vitro C=CCn1c(C)nnc1SCC(=O)N1CCCCC1 7003943 JYHJHOXSGHWZIE-UHFFFAOYSA-N 280.397 1.877 30 40 CDEB Cc1nc(C)n(C[C@@H]2CCCN2c2ncccc2C#N)n1 69451631 JMKUWJJADYXVAL-AWEZNQCLSA-N 282.351 1.831 30 40 CDEB CN(c1ccc(C#N)cn1)[C@@H]1CCN(CC(F)(F)F)C1=O 71902802 UKEHKAAXPSRLHQ-SNVBAGLBSA-N 298.268 1.553 30 40 CDEB CC#CCCNC(=O)NCc1ccc2c(c1)OCO2 95939278 MQTUIQQHTJOKJL-UHFFFAOYSA-N 260.293 1.628 30 40 CDEB COC(=O)[C@H]1CN(Cc2ccccc2C#N)C[C@@H](C)O1 89496945 NVWNAUUCFSJPHF-BXUZGUMPSA-N 274.320 1.321 30 40 CDEB CC/N=C(/NCCOC)NCc1ccc(F)cc1F 75583115 NDTANHVRHZWKHU-UHFFFAOYSA-N 271.311 1.666 30 40 CDEB CC(=O)N[C@@H](C#N)c1nnc(Nc2ccccc2)s1 35681777 FYSKGMXFMSKALN-JTQLQIEISA-N 273.321 1.982 30 40 CDEB Cc1ccc([C@@H](O)CNC(=O)c2ccc(C#N)cc2)o1 49026734 YROSPHYLVZTUAD-ZDUSSCGKSA-N 270.288 1.923 30 40 CDEB C=C(C)CN1CCCc2ccc(S(N)(=O)=O)cc21 96444955 GFVWQAKVHNSIRL-UHFFFAOYSA-N 266.366 1.663 30 40 CDEB COc1c2c(c([C@@]3(C)CO3)c3c1OCO3)CCN(C)C2 252510178 ZDDQSDUMXFBHEN-OAHLLOKOSA-N 277.320 1.657 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H](CCO)C(C)C 95433250 HTHXOFPMQXUEOG-ZDUSSCGKSA-N 296.392 1.552 30 40 CDEB C[C@@H]1CN(c2ccc(C#N)c(Cl)c2)CCS1(=O)=O 95943157 KHHZHCNFNHNLEW-SECBINFHSA-N 284.768 1.835 30 40 CDEB C#CCOc1c(C(=O)OCC)cnc2c1c(C)nn2CC 13283534 JBYBIORTUPUPEV-UHFFFAOYSA-N 287.319 1.948 30 40 CDEB C/C(=N/NS(=O)(=O)c1ccc(N)cc1)C(C)(C)C 4429498 ZVNGJAHDDKFBJF-ZROIWOOFSA-N 269.370 1.969 30 40 CDEB CC1(C)OB(c2ccn([C@@H]3CCOC3)n2)OC1(C)C 204074015 HCWAZERNMZJKPK-SNVBAGLBSA-N 264.134 1.144 30 40 CDEB S=C(NCc1ccco1)N/N=C/c1cccnc1 72139 MVVFYVDUEKTAKN-OVCLIPMQSA-N 260.322 1.673 30 40 CDEB CCc1oc(C(=O)[C@H](C#N)C(=O)Nc2ncccn2)cc1C 101974705 UGIVJFVNXOBMGX-JTQLQIEISA-N 298.302 1.902 30 40 CDEB CC(=O)Nc1cccc(-n2nnnc2SCC#N)c1 32772306 OPFDTXUBXGXXCG-UHFFFAOYSA-N 274.309 1.236 30 40 CDEB C=CCOC(=O)[C@@H]1[C@H]2NC(=O)N[C@@]1(C)Oc1ccccc12 106549232 PLKQLEKOTIKHIN-HUBLWGQQSA-N 288.303 1.495 30 40 CDEB O=C(O)CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)O 3898485 JCSHJOVLJPJVLY-LCYFTJDESA-N 281.224 1.312 30 40 CDEB CCc1ccc([C@H](C)NC(=O)Cn2cnc(C#N)n2)cc1 14143843 FXWJAVUZVLOUNT-NSHDSACASA-N 283.335 1.590 30 40 CDEB Cc1ccccc1[C@@H](C#N)NC(=O)CCN1CCCC1=O 66405289 QGHSYAPDERCSQE-CQSZACIVSA-N 285.347 1.688 30 40 CDEB N#Cc1ccccc1OCC(=O)Nc1cccnc1 19504649 UEMBUQNVSTWUCV-UHFFFAOYSA-N 253.261 1.971 30 40 CDEB N#Cc1ccc(N2CCN([C@@H]3CCOC3=O)CC2)c(F)c1 71792453 XWMJYYCWNWISEB-CQSZACIVSA-N 289.310 1.135 30 40 CDEB CCO[C@@H]1C[C@H](O)C12CCN(c1ccc(C#N)cn1)CC2 95400780 PRFGTTGBUMHBHS-UONOGXRCSA-N 287.363 1.710 30 40 CDEB C=C(Br)CN1CCSC[C@H]1CC(=O)OC 95418148 NHQZHHRSKOQOGB-SECBINFHSA-N 294.214 1.876 30 40 CDEB C#CCNC(=O)c1ccc(NC[C@](C)(O)[C@H](C)CC)nc1 79031427 VQCYTHVMEINOKH-WBMJQRKESA-N 289.379 1.654 30 40 CDEB O=C(ON1C(=O)CCC1=O)c1cc2ccccc2oc1=O 95696913 NTXGVUJAUMMHQO-UHFFFAOYSA-N 287.227 1.014 30 40 CDEB CN(C1(C#N)CCC1)S(=O)(=O)c1ccccc1 95995650 FHFHENPOVSRJLJ-UHFFFAOYSA-N 250.323 1.753 30 40 CDEB CCn1cc(C#N)c(=O)n(Cc2sc(C)nc2C)c1=O 89305560 UADCKFMBYVLHCJ-UHFFFAOYSA-N 290.348 1.023 30 40 CDEB COc1ccc(NC(=O)[C@H](C#N)Cc2cn(C)nc2C)cn1 61719638 KKXOQHCLWIXCGI-NSHDSACASA-N 299.334 1.453 30 40 CDEB N#Cc1ccccc1CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409381175 DKRJNFHBSKVFSC-UOVKNHIHSA-N 278.311 1.865 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc(OC)c(O)c2)C1=O 409148024 OFHOQSVLCHRRIQ-JXMROGBWSA-N 274.276 1.480 30 40 CDEB N#Cc1ccc(Cn2cc(C3OCCO3)nn2)cc1 216748633 BSDNKJUBUVBGOR-UHFFFAOYSA-N 256.265 1.243 30 40 CDEB Cc1ccccc1C(=O)NCC#CCN1CCCC1 75164587 WTJLTROEQRFEPO-UHFFFAOYSA-N 256.349 1.824 30 40 CDEB Cc1cc(/C=N/O)cnc1N1CCN(C(C)C)CC1 72222654 VTALQBXYBRELSX-MHWRWJLKSA-N 262.357 1.729 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(=O)O 218350191 OAEXGJZQVNPESP-JFGNBEQYSA-N 299.735 1.445 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cccn1C 96041514 YFACGWHADNBHEG-NWANDNLSSA-N 290.363 1.600 30 40 CDEB CC#CCN1C(=O)C(=O)N(c2ccc(C)cc2C)C1=O 98013831 NXXAYMULXWVCPQ-UHFFFAOYSA-N 270.288 1.622 30 40 CDEB Cc1ncnc2c1CCN(C(=O)c1cccc(C#N)c1)CC2 96254985 NIIFZRHGOIFZOR-UHFFFAOYSA-N 292.342 1.898 30 40 CDEB CN1C(=O)C[C@@H](C(=O)O)S/C1=N\c1cccc(F)c1 5034724 MMEVBVKZHCNGEA-GCOCVTSNSA-N 282.296 1.862 30 40 CDEB CCc1n[nH]c(=O)n1/N=C\c1c(O)ccc2ccccc12 5837131 XUKUKFOUKQSITG-SXGWCWSVSA-N 282.303 1.875 30 40 CDEB COc1ccc(OC)c(/C=N\N=C2/NC(=O)[C@H](C)S2)c1 13547937 FJSSRCLFFQLKAN-DPVXPKBMSA-N 293.348 1.645 30 40 CDEB CC(C)c1ccc([C@H]2NC(=S)NC(=O)[C@H]2C#N)cc1 17124969 HDJQVXQFMHSCQJ-NWDGAFQWSA-N 273.361 1.995 30 40 CDEB COc1ccc([C@H]2[C@H](C#N)[C@H](C#N)N3CCCN23)cc1 19169531 KRVXHTQCDABARS-ILXRZTDVSA-N 268.320 1.705 30 40 CDEB CC#CCn1ccn(-c2ccc(C)c(Cl)c2)c(=O)c1=O 1888876097 JDGBFPSRZBUYJO-UHFFFAOYSA-N 288.734 1.984 30 40 CDEB N#Cc1ccc(N2CC(COc3cccnc3)C2)nc1 1776001731 INYUPEVYWIUUFW-UHFFFAOYSA-N 266.304 1.863 30 40 CDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1O)[C@H]1C=C[C@H]2C1 100554339 OKXOHOUMPVGTIA-QHYHBBFYSA-N 282.299 1.533 30 40 CDEB C#CCCOC(=O)c1ccc(OC)c(OC)c1OC 60372847 DRGJGXHQBNLECX-UHFFFAOYSA-N 264.277 1.893 30 40 CDEB C#CCN(CC(=O)NCCC#N)[C@@H]1CCc2ccccc21 52845880 JMYGMLNXYXTLQV-MRXNPFEDSA-N 281.359 1.639 30 40 CDEB CC(=O)O[C@]1(C/C(C)=N/O)C(=O)N(C)c2ccccc21 100261176 SVZKUPLZNZOGFQ-AHSSXEFNSA-N 276.292 1.662 30 40 CDEB O=[N+]([O-])c1ccc(N2CCCC2)c(/C=N\n2cnnc2)c1 104258113 VYPGGVQFQKCFGX-PXNMLYILSA-N 286.295 1.669 30 40 CDEB C[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519874 AYGZAZKRSNLWKO-RQJHMYQMSA-N 297.361 1.993 30 40 CDEB C/C(=N\Nc1[nH]c(=O)nnc1C)c1ccc(F)cc1 3947144 OTMCJMSWLXYEQH-VIZOYTHASA-N 261.260 1.449 30 40 CDEB N#Cc1ncn(Cc2nc(-c3ccc(Cl)cc3)no2)n1 14144010 OGIHJIXUOJAFFS-UHFFFAOYSA-N 286.682 1.901 30 40 CDEB C#CCN(Cc1ccc(F)cc1)C(=O)[C@@H]1COCCO1 68006861 KDZNJNKHZIZKQO-AWEZNQCLSA-N 277.295 1.203 30 40 CDEB CCOC(=O)c1cnc2nc(SCC#N)nn2c1C 9489176 FUNWELQIVIZCEC-UHFFFAOYSA-N 277.309 1.225 30 40 CDEB CC/N=C(\NCc1nccs1)NC[C@@H]1CCCO1 72283304 VJTYRJULLCDWFQ-JTQLQIEISA-N 268.386 1.377 30 40 CDEB N/C(=N/CC1(O)CCC1)Nc1ccc2c(c1)CCC2 95964061 PAGPOUXJDSEVQX-UHFFFAOYSA-N 259.353 1.817 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1cccc(Cl)c1 218461394 JIEDYNHMGZVSPH-GARJFASQSA-N 255.726 1.990 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)C1(C#N)C#N 218345446 DQSOMZVKKZDCSQ-MNOVXSKESA-N 264.281 1.370 30 40 CDEB Cc1cc(C)c(C#N)c(N2CCC(C(=O)O)CC2)n1 35672435 DMWJTZASPCJLMH-UHFFFAOYSA-N 259.309 1.871 30 40 CDEB Cc1nc(C#N)c(C#N)n1Cc1ncn(-c2ccccc2)n1 97102588 SIWKCDFQBORSKZ-UHFFFAOYSA-N 289.302 1.564 30 40 CDEB C=CCNC(=O)[C@]1(C)CCCN(c2ccnc(C)n2)C1 257215568 CQRVSQQCPYPXBN-OAHLLOKOSA-N 274.368 1.694 30 40 CDEB CC(=O)NC1CCN(C(=O)/C=C/c2cccc(C#N)c2)CC1 50416001 LMZHAEFHZRZDHS-AATRIKPKSA-N 297.358 1.699 30 40 CDEB CC(=O)c1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1 4129514 PKYJCWPNSOOWDJ-UHFFFAOYSA-O 298.366 1.881 30 40 CDEB Cc1ccc(C(=O)C[C@@H](C(=O)O)[n+]2cc[nH]c2)cc1 6199269 CCRABWFPDVZZEN-LBPRGKRZSA-O 259.285 1.509 30 40 CDEB N/C(=N\[N+](=O)[O-])N/N=C/c1ccc(Cl)cc1Cl 6525127 OWODMAILXSDBNU-UUILKARUSA-N 276.083 1.423 30 40 CDEB C=CCNCc1cc(Cl)c(OCC(N)=O)c(OCC)c1 8253753 PUOLCELCTHWYAV-UHFFFAOYSA-N 298.770 1.878 30 40 CDEB C=CCN(CCC(=O)NC(N)=O)Cc1ccc(OC)cc1 54272402 CFKBFVWXXRLSSB-UHFFFAOYSA-N 291.351 1.268 30 40 CDEB N#CCCNC(=O)CN1CCSc2ccccc21 27347354 QRUDOAIPNWKYJT-UHFFFAOYSA-N 261.350 1.629 30 40 CDEB Cc1nc(C)c(CCC(=O)Nc2ccc(C#N)cc2)c(=O)[nH]1 12927657 QTCIKBRBWHHCBH-UHFFFAOYSA-N 296.330 1.830 30 40 CDEB CS(=O)(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 65608988 XNSBIWKRTOHHJU-UHFFFAOYSA-N 280.349 1.361 30 40 CDEB CO[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccccc1C#N 97020692 RNEUSPUYKRLWSE-OLZOCXBDSA-N 294.376 1.794 30 40 CDEB N#CC1(C(=O)/N=c2\[nH]nc3n2CCCC3)CCCC1 97236493 JADLOJRDWQTEJZ-UHFFFAOYSA-N 259.313 1.059 30 40 CDEB C[C@H]1COCCN1C(=O)Nc1ccc(F)cc1C#N 95951638 YVZDGIVSXQNWHB-VIFPVBQESA-N 263.272 1.950 30 40 CDEB CCCNc1nnc(S(=O)(=O)CCCC#N)s1 95997308 BEVNADPTIMBSQO-UHFFFAOYSA-N 274.371 1.437 30 40 CDEB CN1CCc2ncnc(N(C)Cc3ccc(C#N)cc3)c2C1 65474265 INGLQEFISKNQFF-UHFFFAOYSA-N 293.374 1.973 30 40 CDEB COC[C@@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218009239 CSBSUHXWVGSPTO-AGIUHOORSA-N 265.334 1.353 30 40 CDEB C=CCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1 72241796 CURCLMBIDLDPQR-ZIAGYGMSSA-N 292.310 1.026 30 40 CDEB Cc1n[nH]c(C)c1NC(=O)COc1ccccc1C#N 35127138 XLQUDVOBGYWJPS-UHFFFAOYSA-N 270.292 1.916 30 40 CDEB C[C@@]12C=C[C@](C)(O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 100072392 IUJJKQHHRIGGGK-OMNBBPDLSA-N 294.310 1.781 30 40 CDEB CC(C)=NNc1nc2nonc2nc1NN=C(C)C 535463 PKMJBJXYHCMGHP-UHFFFAOYSA-N 262.277 1.628 30 40 CDEB O=C1O[C@@H](Cc2ccccn2)C(=O)C1=C1SCCS1 383967 GJCAQSUJIKGSLL-VIFPVBQESA-N 293.369 1.810 30 40 CDEB CC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2C#N)CC1 32743522 QSKBCFHURIRZNF-UHFFFAOYSA-N 288.307 1.889 30 40 CDEB CC[N+](CC)(CC(=O)NC)Cc1ccc([N+](=O)[O-])cc1 1758943 NMHZEUADQAWWLQ-UHFFFAOYSA-O 280.348 1.697 30 40 CDEB N#Cc1nc(/C=C/c2ccc3c(c2)OCO3)cnc1N 6513323 RIKOSFPUUMMJCY-HNQUOIGGSA-N 266.260 1.830 30 40 CDEB O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)/N=C/c2ccco2)cc1 494297 FIEPFRZKEMGUBW-ADFWIADRSA-N 290.275 1.701 30 40 CDEB N#Cc1ccc(NC(=O)CO/N=C(/N)C2CCCC2)cc1 48364926 QXGUJWYDXPKMIG-UHFFFAOYSA-N 286.335 1.976 30 40 CDEB CC1CCC2(CC1)NC(=O)N(/N=C/c1cccnc1)C2=O 3580866 FOHAJRPMYGISRX-LICLKQGHSA-N 286.335 1.916 30 40 CDEB C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(C#N)cc1 409376896 DWFGESKGQAQVBL-JXFSHQFZSA-N 298.298 1.541 30 40 CDEB C=CCc1ccc(O[C@H](C)C(=O)NC(=O)NC)c(OC)c1 8038379 ABOPBNGGLZVPIQ-SNVBAGLBSA-N 292.335 1.647 30 40 CDEB C=CCN(CC=C)C(=O)CN[C@@H](C)c1cn(C)nc1C 95462584 VNYDPVJFBZDLEJ-LBPRGKRZSA-N 276.384 1.580 30 40 CDEB C#CCN1CCC[C@H]1COC(=O)c1cc(C#N)cn1C 89754977 HQXUTXWPWNNLQZ-ZDUSSCGKSA-N 271.320 1.151 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@]1(O)CO 35454918 MMMVWBXLRFTTSV-FDEJFUCISA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro C[C@H]1c2ccccc2CN1/C(O)=N/Cc1ncn(C)n1 329079243 QSLQSGRLWDEOKH-JTQLQIEISA-N 271.324 1.806 30 40 CDEB CC/N=C1/Cn2c(nc3ccccc3c2=O)CN1CC 97994590 NBVGOYZAMXYUCS-SSZFMOIBSA-N 270.336 1.650 30 40 CDEB C[C@H]1CCO[C@H]1C(=O)NCCNc1cccc(F)c1C#N 97228832 OMKWVWUHQNSLQB-IINYFYTJSA-N 291.326 1.650 30 40 CDEB C[C@@H]1CN(C(=O)CN(CCC#N)C2CC2)C[C@@H](C)O1 96443284 GROHTPZDIHEMIX-VXGBXAGGSA-N 265.357 1.000 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1O 4305382 SFXLNOZIEDRHBR-GTEBWCFBSA-N 296.326 1.923 30 40 CDEB C=CCNC(=O)Cc1csc(NC(=O)OCC)n1 12881236 AOFGUSNSWLZZRN-UHFFFAOYSA-N 269.326 1.556 30 40 CDEB CC1=NNC(=O)[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N 100708634 OINSUTCUVVLCIM-CHWSQXEVSA-N 297.274 1.464 30 40 CDEB C=CCNC(=O)CSc1nc(-c2ccccc2)cn1N 6904878 YRLALXCGRALUJE-UHFFFAOYSA-N 288.376 1.658 30 40 CDEB N=C(N/N=C\c1ccccc1O)N/N=C/c1ccccc1O 8622578 HSTUAUQOBCWZDR-BUOZRGFLSA-N 297.318 1.580 30 40 CDEB COCCCNC(=O)[C@@H](C#N)C(=O)c1ccc(C)s1 103259682 SNAYZQQUTPDYBU-JTQLQIEISA-N 280.349 1.532 30 40 CDEB N#Cc1ccc(C(=O)NCCCNc2ncccn2)cc1 42757549 YOZSKJHYNQQDRR-UHFFFAOYSA-N 281.319 1.580 30 40 CDEB COc1nc(C)ccc1C/N=C(/N)N1CCSCC1 72272574 SUFIELNSMGGROW-UHFFFAOYSA-N 280.397 1.262 30 40 CDEB CCc1n[nH]c([C@@H]2CN(C[C@@H](C#N)CCC#N)CCO2)n1 107354534 GJXPTXNZHGRGHN-NEPJUHHUSA-N 288.355 1.184 30 40 CDEB Cc1ccc(NN=C2C(=O)OC(C)(C)OC2=O)c(C)c1 8686680 OWCGTXHYUKWWOC-UHFFFAOYSA-N 276.292 1.907 30 40 CDEB N#Cc1cccc(OCC(=O)NCc2ccco2)c1 6401668 LGQWMDIEJSWTNR-UHFFFAOYSA-N 256.261 1.846 30 40 CDEB C#CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1 69485790 VPSRBMZHISQIJE-UHFFFAOYSA-N 283.331 1.808 30 40 CDEB N#Cc1nc(NC(=O)[C@@H]2Cc3ccccc3O2)[nH]c1C#N 72304052 XXXMYDYZYNVMPC-LBPRGKRZSA-N 279.259 1.095 30 40 CDEB C[C@@H]1CN(c2ncnc3c2cnn3CCC#N)C[C@@H](C)O1 97200197 FSYPFWLWQVBCDN-GHMZBOCLSA-N 286.339 1.354 30 40 CDEB CC(C)COC[C@H](O)CNC(=O)C#Cc1ccccc1 95431042 GLVNCSVMFJZCHN-OAHLLOKOSA-N 275.348 1.188 30 40 CDEB Cc1nnc(S)n1/N=C/c1cccc(OCC(=O)O)c1 408863448 RWHMPWDEDXYLQU-AWNIVKPZSA-N 292.320 1.221 30 40 CDEB CN/C(=N/[C@H](C)[C@@H]1CCCO1)N1CCC(C)CC1 75138402 JPVURKBQWCRFLG-OLZOCXBDSA-N 253.390 1.861 30 40 CDEB C=CCN(C(=O)OCC)[C@@]1(C)CCS(=O)(=O)C1 217369793 DNFHAEWLWNOWOL-NSHDSACASA-N 261.343 1.208 30 40 CDEB C=CCO[C@H](C)/C(O)=N/S(=O)(=O)C[C@@H]1CCCCO1 78442737 WJNBKBCLDWXQRR-MNOVXSKESA-N 291.369 1.433 30 40 CDEB N#Cc1cccn1-c1cc(C(=O)O)ccc1C(=O)O 223742620 ZMHJJLRIVWLWPG-UHFFFAOYSA-N 256.217 1.745 30 40 CDEB C=CCNC(=O)[C@@H]1CCC(=O)N1Cc1c[nH]c2ccccc12 223400709 URPYCXGWSBNVRN-HNNXBMFYSA-N 297.358 1.961 30 40 CDEB CNC(=NC[C@H](c1ccccc1OC)N(C)C)NC 97199637 JYYQFAHOSSTQMU-GFCCVEGCSA-N 264.373 1.093 30 40 CDEB COc1ccccc1S(=O)(=O)N[C@@H](C#N)C(C)(C)C 75110396 RTOCOSCVKPHFRX-LBPRGKRZSA-N 282.365 1.912 30 40 CDEB C=C1C(=O)N2c3ccccc3C(C)(C)[C@]2(S)C(=O)N1C 5395362 JALVYQJDUCJTQG-OAHLLOKOSA-N 288.372 1.923 30 40 CDEB CCOC(=O)[C@H]1CCCN([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)C1 16682730 NCGYHLNQCPKBQZ-LWMYTKMWSA-N 280.368 1.890 30 40 CDEB COc1ccc(Cl)cc1/C=N/Nc1nn[nH]n1 6793849 QHDPKGVIXOLUMT-VZUCSPMQSA-N 252.665 1.308 30 40 CDEB Cn1nnnc1/N=C(\O)c1ccc([N+](=O)[O-])cc1Cl 6861574 GFUZGZSWLWPOLF-UHFFFAOYSA-N 282.647 1.408 30 40 CDEB O/N=C1/CC/C(=N/O)c2nn(-c3ccccc3)nc21 100506805 ISMAEHNPPOOFBE-VULZFCBJSA-N 257.253 1.418 30 40 CDEB C=CCOc1ccc(C(=O)NCCN2CCOCC2)cc1 8494640 BOLXHSLSWKDPKK-UHFFFAOYSA-N 290.363 1.313 30 40 CDEB CS(=O)(=O)c1ccc(Oc2nccnc2C#N)cc1 54380179 KNCKKPJFTQFLMA-UHFFFAOYSA-N 275.289 1.544 30 40 CDEB N#Cc1c[nH]c(C(=O)N[C@@H]2CN(c3ccccc3)C2=O)c1 97083453 SHEKBTSCXWGPDR-CYBMUJFWSA-N 280.287 1.032 30 40 CDEB N#Cc1ncn(CC(=O)N2CCSc3ccccc32)n1 12981143 MQDNIHLBWBIQTD-UHFFFAOYSA-N 285.332 1.289 30 40 CDEB C=CCn1nnnc1Sc1ncccc1[N+](=O)[O-] 48893899 ZJRJSPREXZSDCI-UHFFFAOYSA-N 264.270 1.314 30 40 CDEB O=C1C2CC[N+]([O-])(CC2)[C@@]12O[C@@H]2c1ccccc1F 4085387 ISGHILQMXBEYGV-UPVZGGGQSA-N 263.268 1.901 30 40 CDEB COc1ccc(CCC(=O)NC[C@H](C)C#N)cc1OC 71893491 RXTQBKIXIWSYOU-LLVKDONJSA-N 276.336 1.912 30 40 CDEB N#Cc1cccc(NC(=O)COC(=O)C2CCC2)c1 5507503 GTIBMXBHQZBSSF-UHFFFAOYSA-N 258.277 1.840 30 40 CDEB CCN1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 22124393 CTJOTPXRNYNCCH-UHFFFAOYSA-N 260.297 1.608 30 40 CDEB N#CCOC(=O)CCCn1c(=O)oc2ccccc21 9863213 LCJAGJNTVMGJDI-UHFFFAOYSA-N 260.249 1.441 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1 408719062 IGWIGQBKVJXKMA-LCEJHYNVSA-N 266.300 1.828 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc3c(c2)OCCO3)C1=O 409132351 XLNPLAUOJTXILW-DHZHZOJOSA-N 286.287 1.537 30 40 CDEB CCOCCOc1c(N)cc(C#N)n1C[C@H]1CCCO1 225876506 NMLRBLSHPZDEDW-GFCCVEGCSA-N 279.340 1.536 30 40 CDEB CC#CCN1CCO[C@H]([C@@H](C)NC(=O)OC(C)(C)C)C1 96473834 GUUMRECSKVKHAR-OLZOCXBDSA-N 282.384 1.624 30 40 CDEB CN1Cc2cncn2C[C@@H](COc2ccc(C#N)cn2)C1 96206794 FWCKGFRAXBCFNG-ZDUSSCGKSA-N 283.335 1.290 30 40 CDEB Cc1c(/C(O)=N/S(C)(=O)=O)oc2c1C(=O)CCC2 48487275 CEMVQZCBSKCAJJ-UHFFFAOYSA-N 271.294 1.371 30 40 CDEB COCc1c(C#N)c(N2CCOCC2)nc(C)c1[N+](=O)[O-] 19142982 KGLQMRLMEZEBPA-UHFFFAOYSA-N 292.295 1.153 30 40 CDEB C#CCn1ccn2nc(-c3cccs3)cc2c1=O 1888962472 BYQSRNJJQVYATH-UHFFFAOYSA-N 255.302 1.858 30 40 CDEB CN(CCC#N)CC(=O)Nc1cccc([N+](=O)[O-])c1 5913385 PHTRBUOLWMOLRG-UHFFFAOYSA-N 262.269 1.379 30 40 CDEB C=CCNC(=S)/N=C1\N=[S@@](C)(=O)c2ccccc21 18167137 OQWPFXGJDASRLW-RMHQSFGDSA-N 279.390 1.964 30 40 CDEB N#Cc1cccnc1N1C[C@H]2CCCC[C@]2(CO)C1 1888843742 ZWQGWWGVZNAKBP-UKRRQHHQSA-N 257.337 1.942 30 40 CDEB N#Cc1cccc(N2CCN(c3ccncn3)CC2)n1 1150784960 YZAPXUHTRSSSKE-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB Cc1cccc(OCC(=O)N2CCN(CC#N)CC2)c1C 30155935 FEKKKGRGXRDLJD-UHFFFAOYSA-N 287.363 1.350 30 40 CDEB C=C(C)C#C[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C(C)C 1641817 OIPYMFMOSBQFCM-NVXWUHKLSA-N 291.391 1.590 30 40 CDEB CCOP(=O)(Cc1nc(C#N)c(N)o1)OCC 1647671 KZJQIAKEVUOJKT-UHFFFAOYSA-N 259.202 1.895 30 40 CDEB CC(=O)N[C@H]1CCC(=O)C=C1c1ccc2c(c1)OCO2 1708524 RKGOKILADALEJO-ZDUSSCGKSA-N 273.288 1.666 30 40 CDEB CCc1nn2c(=N)c(C#N)n[nH]c2c1-c1ccccc1OC 102004566 OVTBTNWJHITPEB-UHFFFAOYSA-N 294.318 1.647 30 40 CDEB C=CCN1C(=O)[C@@H]2C=C[C@H]1[C@@H]1C=C[C@@H]2N(CC=C)C1=O 101035932 IQPMSBMOVAHCIJ-CRWXNKLISA-N 270.332 1.138 30 40 CDEB CCN(CCN/C(=N\C)NCc1ccco1)C1CC1 71799784 JQYTYZIACQPZQC-UHFFFAOYSA-N 264.373 1.429 30 40 CDEB COCC/N=C(/N)NC[C@H](c1ccco1)N1CCCCC1 58159589 ULLNOIJJMAECCZ-CYBMUJFWSA-N 294.399 1.357 30 40 CDEB O=C1C2CC[N+]([O-])(CC2)[C@@]12O[C@H]2c1ccccc1F 4085389 ISGHILQMXBEYGV-QAFQUJHLSA-N 263.268 1.901 30 40 CDEB N#CCCN(CCC#N)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 6312775 UMUQMOKTBRKBOD-CHWSQXEVSA-N 286.335 1.024 30 40 CDEB C[C@H]1CN(CC(=O)Nc2sccc2C#N)C[C@H](C)O1 19911564 JWJHVRLALUGUFI-UWVGGRQHSA-N 279.365 1.667 30 40 CDEB CC(C)C[C@H]1CCCCCN1CC(=O)NCC#N 77364393 XTGLEJCUZANYDR-CYBMUJFWSA-N 251.374 1.917 30 40 CDEB Cc1cc(NC(=O)NC[C@@H]2CCC[C@@H]2O)nn1CCC#N 95454832 PEDQBMUVZHZPKR-RYUDHWBXSA-N 291.355 1.388 30 40 CDEB C#CCOc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C(N)=O)cc1 78947104 WSMPMECDHVDXMN-UONOGXRCSA-N 286.331 1.082 30 40 CDEB C=CCOc1ccc(CN[C@@H]2CCCNC2=O)cc1OC 89429211 JRCAXRIOLIMLJA-CYBMUJFWSA-N 290.363 1.628 30 40 CDEB N#Cc1ccccc1NC(=O)C1(NC=O)CCCCC1 35170807 PTIOWFQDYDPNKY-UHFFFAOYSA-N 271.320 1.946 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 218142657 FSQXCUXYKLTCKP-TVYUQYBPSA-N 279.317 1.456 30 40 CDEB Cc1ccc(C#N)c(NC[C@H]2CC(=O)N(C3CC3)C2)n1 32503335 ONMUNJWKSIMHOQ-LLVKDONJSA-N 270.336 1.685 30 40 CDEB N#Cc1ccc(Cl)cc1NCCCN1C(=O)CNC1=O 96412879 BCMXGAQBZONCTL-UHFFFAOYSA-N 292.726 1.565 30 40 CDEB C=CCCOC(=O)[C@@H](C)NC(=O)C1CCOCC1 67002147 ZKYDAOWVOPZPQY-SNVBAGLBSA-N 255.314 1.037 30 40 CDEB C=CCN(CC(=O)O)C(=O)c1ccc(C(F)(F)F)nc1 92463573 RRNQPCKDFSIJKT-UHFFFAOYSA-N 288.225 1.813 30 40 CDEB CC1(C)OB(c2ccc(F)c(CO)c2F)OC1(C)C 1776010758 YRPQGECIWNPAOA-UHFFFAOYSA-N 270.084 1.756 30 40 CDEB NC(=O)c1cccc(/N=C/c2ccc(O)c(O)c2)c1 561357 YJDMSJNKBQFTMN-LZYBPNLTSA-N 256.261 1.947 30 40 CDEB Cc1cc(=O)nc(N/N=C/c2ccc([N+](=O)[O-])o2)[nH]1 17013326 WLKZNODGBBNCRM-VZUCSPMQSA-N 263.213 1.026 30 40 CDEB in-vitro O=C1N/C(=N\N=C\C=C\c2ccccc2)S[C@@H]1CCO 4333019 ZARVRCXUBPZMEH-QBPUBSFWSA-N 289.360 1.656 30 40 CDEB CC(=O)N[C@H](C(=O)Nc1ccc(CC#N)cc1)C(C)C 8126361 SWEYZGKYBAIROI-AWEZNQCLSA-N 273.336 1.852 30 40 CDEB C#CCOC(=O)[C@@H]1OC(=O)[C@H](CCCCC)[C@H]1C 4023058 XEZYHXQIKRHOBL-IJLUTSLNSA-N 252.310 1.921 30 40 CDEB biogenic C#Cc1cccc(NC(=O)[C@H](C)N2C(=O)CCC2=O)c1 32928676 QMAZOHXFIJWDKI-JTQLQIEISA-N 270.288 1.144 30 40 CDEB C=CCN[C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)O 6312938 HIAZLHKTURSTIP-NSHDSACASA-N 282.727 1.897 30 40 CDEB C=C(C)CN(CC)C(=O)[C@H]1CC(=O)N(C2CC2)C1 42706179 FYWCCACHEOLAOT-NSHDSACASA-N 250.342 1.422 30 40 CDEB C#Cc1cccc(NCC(=O)NCC(F)(F)F)c1 12526803 JBABAISJILCGDF-UHFFFAOYSA-N 256.227 1.758 30 40 CDEB Cc1oc(NC(=O)CN2C[C@H](C)O[C@H](C)C2)c(C#N)c1C 25948592 OMBXMBVCUBGNQQ-AOOOYVTPSA-N 291.351 1.816 30 40 CDEB N#Cc1ccc(OCC(=O)Nc2nncs2)cc1 3258420 YVWLDOFQHFJODH-UHFFFAOYSA-N 260.278 1.427 30 40 CDEB Cn1nnnc1S[C@@H]1CCC=CCC/C1=N/O 100965907 HGGODJOCXNUGGR-BGHNURPQSA-N 253.331 1.631 30 40 CDEB COc1ccc(NC(=O)C[n+]2cccc(C)c2)cc1OC 3338939 LNYJUZDWFVQLCQ-UHFFFAOYSA-O 287.339 1.938 30 40 CDEB Cc1cc(CSc2nc(N)cc(N)c2C#N)on1 36395939 ANQWVNZPEHHPFI-UHFFFAOYSA-N 261.310 1.706 30 40 CDEB CN(C)CCCNc1cc(C#N)c(C#N)cc1[N+](=O)[O-] 4622814 NGZUAARPXASGLP-UHFFFAOYSA-N 273.296 1.702 30 40 CDEB C=C(Br)Cn1nc2ccccn2c1=O 69780344 ASTRSMVGSZCDPH-UHFFFAOYSA-N 254.087 1.405 30 40 CDEB CCNC(=O)CN1C(=O)CS/C1=C\C(=O)C(C)(C)C 6882101 PXMRIUIEHNPLEO-SDQBBNPISA-N 284.381 1.155 30 40 CDEB Cc1nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)s1 7007812 RZHHJXMIKWDTKY-NSHDSACASA-N 284.410 1.993 30 40 CDEB C#CCN1CCC(CCC(=O)N(CC)CC)CC1 96007858 NUQWOXAQFTYESM-UHFFFAOYSA-N 250.386 1.980 30 40 CDEB C=CCc1ccccc1O[C@H]1CN[C@H](C(=O)OC)C1 19735830 MGYPDUYJDMWRCB-OLZOCXBDSA-N 261.321 1.697 30 40 CDEB COC(=O)Cc1cccc(NC(=O)c2cc(C#N)c[nH]2)c1 89400967 OWTNXQGZKGSSCI-UHFFFAOYSA-N 283.287 1.854 30 40 CDEB C=CC/N=C(/NCCCOC)NCc1scnc1C 75583324 YSOKDDKKKPTYOX-UHFFFAOYSA-N 282.413 1.709 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C1(C#N)C#N 218343235 CMEVSIBETVSERF-GHMZBOCLSA-N 264.281 1.370 30 40 CDEB CC(=O)N1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1 79436880 WXRDAWFHZLGCQP-UHFFFAOYSA-N 297.376 1.711 30 40 CDEB C#Cc1cccc(NC(=O)N[C@@H](CCO)CSC)c1 77673840 NNHFPNMVCPIAMW-ZDUSSCGKSA-N 278.377 1.903 30 40 CDEB COS(=O)(=O)c1cccc(Br)c1 84847765 RBLPSOBJNBVDMD-UHFFFAOYSA-N 251.101 1.784 30 40 CDEB N#Cc1cc(C(=O)OCCN2CCCCCC2=O)c[nH]1 97234705 XFXIIEFOGBRWQX-UHFFFAOYSA-N 275.308 1.446 30 40 CDEB CCNC(=O)CCCC(=O)O[C@H]1CCCC[C@@H]1C#N 96442003 JXIVPBBMDABRGK-NEPJUHHUSA-N 266.341 1.918 30 40 CDEB Cc1ncc(CN(C)CC(=O)N(C)CCC#N)s1 47258871 LJPVDKAINMOJTL-UHFFFAOYSA-N 266.370 1.255 30 40 CDEB OC[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 138112824 DSXUTQAJEICFEW-REOHCLBHSA-N 280.086 1.808 30 40 CDEB N/N=C(\c1ccccc1)c1nc(-c2ccccc2)nnc1O 17119691 LUJKGVQEJKBERM-CPNJWEJPSA-N 291.314 1.955 30 40 CDEB C#Cc1cccc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)c1 32936667 QLQFLFKRYYIQIT-CYBMUJFWSA-N 292.360 1.030 30 40 CDEB C[C@@H]1CN(C(=O)CN(C)c2ccc(C#N)cn2)C[C@@H](C)O1 50024507 WPGSNKLHVRPHLQ-VXGBXAGGSA-N 288.351 1.025 30 40 CDEB COc1c(F)c(F)c(C(=O)/C=C(/O)C(=O)O)c(F)c1F 100293401 YMDQCVBKEGTZKW-DUXPYHPUSA-N 294.156 1.961 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(Br)o1 100871194 GERCZGSGIYOOOI-YFKPBYRVSA-N 271.070 1.111 30 40 CDEB CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1ccc2c(c1)OCO2 6591353 JTVRINISWARVDH-ZDUSSCGKSA-N 289.291 1.218 30 40 CDEB C=CCN(CC=C)C(=O)c1nn(C)cc1Br 2736341 IEXCPRSMYBRALN-UHFFFAOYSA-N 284.157 1.997 30 40 CDEB N#Cc1cccc(NCCn2nc3ccccn3c2=O)c1 25603626 AZLSGMWJNKHULF-UHFFFAOYSA-N 279.303 1.480 30 40 CDEB C#Cc1cccc(NC(=O)NC[C@H](C)N2CCOCC2)c1 43983631 NPLJDAOZSVEZJH-ZDUSSCGKSA-N 287.363 1.510 30 40 CDEB C[C@H](C#N)N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1 108497092 ZWJWZTMWURVMAH-GHMZBOCLSA-N 253.346 1.840 30 40 CDEB C/N=C(\N)NC[C@@H]1CCN(c2ccccc2OC)C1 58245868 ISCDDBGROTWBTB-NSHDSACASA-N 262.357 1.056 30 40 CDEB C#CCNC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 8779743 MMKDYWKGMDNWHT-UHFFFAOYSA-N 288.307 1.060 30 40 CDEB N#CCCn1ncc2c(NC[C@@H]3CCOC3)ncnc21 65540286 UIMCNVLPVSPPRS-JTQLQIEISA-N 272.312 1.188 30 40 CDEB N#Cc1cccc(S(=O)(=O)N2CCCCC2)c1 7306016 ZSWKMVYBMFNEQN-UHFFFAOYSA-N 250.323 1.733 30 40 CDEB C=C(C)CN1CCN(CC(=C)C)[C@H](C(=O)N(C)C)C1 84670811 KPWSFVFLRLWDHX-AWEZNQCLSA-N 265.401 1.213 30 40 CDEB COc1c2c(cc3c1[C@H](C#C[C@H](C)O)N(C)CC3)OCO2 34118419 DBTOSWJNZNWOMZ-JQWIXIFHSA-N 289.331 1.337 30 40 CDEB biogenic CC(C)Nc1cc(N2CCOCC2=O)ccc1C#N 228959251 DKTVOZWLAHMDHR-UHFFFAOYSA-N 259.309 1.742 30 40 CDEB Cn1nc(Cn2cccc2)c2c1CN(C(=O)CC#N)C2 96084481 QTCMMCBRAIRRIM-UHFFFAOYSA-N 269.308 1.026 30 40 CDEB Cc1nc(N2CCC[C@H](n3ccnn3)C2)ccc1C#N 520399622 YSLPYYUWWAJVHT-ZDUSSCGKSA-N 268.324 1.695 30 40 CDEB CSC[C@H]1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1 299888664 SRQKTCXJCCHINN-MRVPVSSYSA-N 285.281 1.706 30 40 CDEB CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@@H]1CCC(C)C 5053053 HEUGEMJVVOMBIB-OXGONZEZSA-N 298.379 1.458 30 40 CDEB C#Cc1cccc(NC(=O)CCSCC(N)=O)c1 30762384 CRTCRYNDGFKWBX-UHFFFAOYSA-N 262.334 1.215 30 40 CDEB Cc1cn2nc(C(=O)Nc3cccc(C#N)c3)cc2c(=O)[nH]1 206634621 RJMACFFYIPYABT-UHFFFAOYSA-N 293.286 1.455 30 40 CDEB O=C1Nc2ccccc2/C1=N\N=C1\C(=O)Nc2ccccc21 257166 XDKUOJGAMATTFI-UHFFFAOYSA-N 290.282 1.784 30 40 CDEB C=CCn1ccn(-c2ccc(F)c(Cl)c2)c(=O)c1=O 4570051 ZVHBKRXGGPUVBS-UHFFFAOYSA-N 280.686 1.978 30 40 CDEB CCc1[nH]c(C(=O)OCC#N)c(C)c1C(=O)OC 22313555 JRPHZPCDICQAIW-UHFFFAOYSA-N 250.254 1.353 30 40 CDEB N#CCCN1CCN(S(=O)(=O)Cc2ccccc2)CC1 24083647 XXJDIKRRWRIFFT-UHFFFAOYSA-N 293.392 1.048 30 40 CDEB C=CCCCN1C(=O)C[C@H](Cc2cnn(C)c2)C1=O 102703619 QBEFMBNTAMXJRZ-LBPRGKRZSA-N 261.325 1.304 30 40 CDEB CCCN/C(=N/C)NCC(=O)Nc1ccc(F)c(F)c1 72283469 GPWGLKIKEIJVMS-UHFFFAOYSA-N 284.310 1.478 30 40 CDEB COC/C(O)=N/S(=O)(=O)c1ccc(F)c(F)c1 48519784 OCZVSFSEARYPJR-UHFFFAOYSA-N 265.237 1.256 30 40 CDEB C[C@@]1(/N=C(/S)Nc2ccccc2)CCS(=O)(=O)C1 13656155 RPTANTGNTSCLAJ-GFCCVEGCSA-N 284.406 1.962 30 40 CDEB C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccncc1 6314617 ILNYQCQMIQJTPX-LLVKDONJSA-N 287.344 1.993 30 40 CDEB C/[N+]([O-])=C/c1ccc(I)o1 5322500 GGZLBNHUJPUUFY-YWEYNIOJSA-N 251.023 1.443 30 40 CDEB CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/NC(N)=S 15018572 MUMDMNGDXNFQNS-RIYZIHGNSA-N 295.368 1.608 30 40 CDEB C[C@]1(CO)CCCN1S(=O)(=O)c1ccc(C#N)cc1 97166172 KRGSSZVLPHZBTB-CYBMUJFWSA-N 280.349 1.094 30 40 CDEB N#Cc1ccc(CC(=O)N2CCC[C@@H]2Cn2cccn2)cc1 71866775 HDGXODKLZBXMRY-MRXNPFEDSA-N 294.358 1.988 30 40 CDEB CN1CCCC[C@H]1CN1CCN(CCCCC#N)CC1 71892879 SWIBAIYFXLUOPS-INIZCTEOSA-N 278.444 1.782 30 40 CDEB COc1ccc([N+](=O)[O-])cc1Cn1ccc(C)c(C#N)c1=O 97377543 UXXRIWXRXBCDDC-UHFFFAOYSA-N 299.286 1.994 30 40 CDEB C[C@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@H]1N(C)C 78895493 PWJOFHXYAWQJAS-QWHCGFSZSA-N 263.385 1.869 30 40 CDEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccccc1C 96524536 HHFJZCGEXAKVLO-JBEXSADBSA-N 255.339 1.997 30 40 CDEB COC(=O)[C@H]1C[C@@H]1C(=O)N(CCC#N)c1ccccc1 78999928 WTMPMHJHDBKRQY-STQMWFEESA-N 272.304 1.742 30 40 CDEB COc1ccc(-c2c(C#N)c(N)nc(O)c2C#N)cc1OC 12371356 AMEVCPGABCVNSM-UHFFFAOYSA-N 296.286 1.797 30 40 CDEB Cc1cc(C)nc(N/C(N)=N/OCc2ccccc2)n1 18183251 KVMDLXXVPXFATI-UHFFFAOYSA-N 271.324 1.952 30 40 CDEB C/C(=C/CN1C(=O)CN(C)C1=O)CC[C@H]1OC1(C)C 1649023 RLEONGFJGDLVKD-ZJRUKIMVSA-N 266.341 1.784 30 40 CDEB C=CCN[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O 22079828 IJMKGRQZNKMXQN-LLVKDONJSA-N 275.264 1.002 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@H]1CO 31164198 QXTBAOJTASJFAD-MDHDOXDCSA-N 252.354 1.927 30 40 CDEB biogenic,in-vitro C[C@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1 34101523 TXFACSSUKSDROL-SNVBAGLBSA-N 287.337 1.278 30 40 CDEB C[C@H]1COCCN1CCC(=O)Nc1sccc1C#N 26451505 HTNLXGARBXESMY-JTQLQIEISA-N 279.365 1.669 30 40 CDEB CC(=O)c1ccc(C#N)cc1N1CCS(=O)(=O)[C@H](C)C1 160740684 MEWNKLCNWIUKKZ-SNVBAGLBSA-N 292.360 1.384 30 40 CDEB C[C@@H]1CC(=O)N(CCOc2cccc(C#N)c2)C1=O 40740006 AJBFDDHMMLOGGP-SNVBAGLBSA-N 258.277 1.332 30 40 CDEB CC(C)(C)[C@H](O)CN1CCN(C[C@H](C#N)CCC#N)CC1 69925224 HNNFUFMFAXDCMR-LSDHHAIUSA-N 292.427 1.455 30 40 CDEB C=CCNC(=O)[C@H](C)Nc1ccc(Cl)c(C(N)=O)c1 32771722 LOWXBXIBSULBEI-QMMMGPOBSA-N 281.743 1.542 30 40 CDEB N#CC1(C#N)[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(N)=O 1643312 UVWTVGYLRXETGV-GWCFXTLKSA-N 270.679 1.466 30 40 CDEB CCn1nc2c(cc1=O)CN(C[C@H](C#N)CCC#N)CC2 76063908 DLLBLCCTJUEYNE-LBPRGKRZSA-N 285.351 1.065 30 40 CDEB COC(=O)N1C(C)=C[C@H]2C=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 101042486 JYWGUCJBMKUHHT-NEPJUHHUSA-N 293.286 1.594 30 40 CDEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)CCC 8300013 ZULSJSWGYSXEHR-RWMBFGLXSA-N 272.414 1.212 30 40 CDEB biogenic,in-vitro COC[C@H](C)NC(=O)[C@@H](C#N)C(=O)c1cccc(OC)c1 103502947 QAZHMFVJUODEHJ-GWCFXTLKSA-N 290.319 1.169 30 40 CDEB Cc1nn(C[C@H](O)c2ccccc2F)c(=O)c(C#N)c1C 28915534 LLSBUGLYHYRTLM-AWEZNQCLSA-N 287.294 1.605 30 40 CDEB CS(=O)(=O)CCSc1ccc(C#N)cc1[N+](=O)[O-] 69813781 HOSYFEPWLLQPQZ-UHFFFAOYSA-N 286.334 1.603 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)C1(C#N)C#N 218019439 JQGUAXFDHNVIBF-VXGBXAGGSA-N 260.318 1.621 30 40 CDEB CN(C)CC#CCNC(=O)Cn1ccc2ccccc21 75164275 GYHKBBFFAMDUDH-UHFFFAOYSA-N 269.348 1.323 30 40 CDEB C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(C)=O 222743148 SAXATLFGSWPDDQ-GFCCVEGCSA-N 260.337 1.726 30 40 CDEB Cc1cnc(CC/N=C(\N)N2CCCCCC2)nc1 97230032 JRFVNNHQUZZBLF-UHFFFAOYSA-N 261.373 1.518 30 40 CDEB N#Cc1cc(F)c(NCC2(O)CCOCC2)c(F)c1 86485487 VXBSIUHTIKEABD-UHFFFAOYSA-N 268.263 1.790 30 40 CDEB C[C@H]1C[C@@H](C)CN(C2=NC3(CCCC3)[C@H](C#N)C(=O)N2)C1 14163112 GFBUCFKEKZWDOF-FRRDWIJNSA-N 288.395 1.903 30 40 CDEB CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)N1CCC(C#N)CC1 606440727 VICXVRPJIAAHKA-NEPJUHHUSA-N 277.368 1.157 30 40 CDEB N/C(CN1CCCC1=O)=N\OC(=O)c1ccccc1Cl 3899139 GGAVKHLSNMNBFF-UHFFFAOYSA-N 295.726 1.391 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C2\C(=O)[C@H]3CC[C@H]2C3)cc1 104145658 GUADFUXUUFDFET-COSLTZMUSA-N 292.360 1.628 30 40 CDEB Cc1nc(CN2CCC[C@H](N(C)[C@@H](C)CC#N)C2)no1 72234577 YWZPRCLYQCRAFK-AAEUAGOBSA-N 277.372 1.576 30 40 CDEB N#Cc1ncn(CCC(=O)Nc2ccccc2Cl)n1 12947272 UQETXCNHKXZHBY-UHFFFAOYSA-N 275.699 1.832 30 40 CDEB Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 3885501 FCCFKSSINOQFBI-UHFFFAOYSA-N 267.354 1.520 30 40 CDEB CNC(=O)c1cccc(NCCNc2ncccc2C#N)n1 83882361 GMFFFBSHYCLGDL-UHFFFAOYSA-N 296.334 1.232 30 40 CDEB O=[N+]([O-])c1ccccc1/C=N/[C@H]1CCS(=O)(=O)C1 5897887 SCCLTSVQQKIORW-QVIVLVACSA-N 268.294 1.201 30 40 CDEB CN(CC(=O)NC1(C#N)CCC1)C(=O)OC(C)(C)C 69777987 QGCVLXYEMICXLR-UHFFFAOYSA-N 267.329 1.416 30 40 CDEB CCCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2)c1=O 96793369 RIAHGLLSKQHOEJ-ZROIWOOFSA-N 295.367 1.346 30 40 CDEB NC(=O)[C@@H]1CCCC[C@@H]1NCC#Cc1ccc(F)cc1 97103560 ZBRPZNPNWVGHIT-CABCVRRESA-N 274.339 1.811 30 40 CDEB N#Cc1cc(Br)ccc1N1CCNC(=O)C1 95398706 ZMLOJIGJBBVWBO-UHFFFAOYSA-N 280.125 1.257 30 40 CDEB CN(C)C(=O)CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 75094605 DKINWZJCMLFCPB-UHFFFAOYSA-N 299.290 1.515 30 40 CDEB N/C(=N\OC(=O)Nc1cccc(Cl)c1)c1nonc1N 3901385 YYPLGXMYILLXNI-UHFFFAOYSA-N 296.674 1.174 30 40 CDEB C/C(=N/NC(N)=S)[C@@H]1COc2ccccc2O1 33901162 SVLQCQMEMFPALB-BNDQCTAISA-N 251.311 1.036 30 40 CDEB CS(=O)(=O)N(CC[C@@H]1CCCO1)c1ccc(C#N)cc1 195576602 GPMSMEHUGLFNRN-AWEZNQCLSA-N 294.376 1.893 30 40 CDEB CCN1CCN(C[C@@H](C)CNc2ccc(C#N)cn2)CC1 60380173 AUNQDPJARQIKBN-AWEZNQCLSA-N 287.411 1.639 30 40 CDEB C[C@@H](CN1CCCCC1)NS(=O)(=O)CC1(C#N)CC1 188215323 RYSNUZBUAVOECL-LBPRGKRZSA-N 285.413 1.084 30 40 CDEB CSc1ccc(/C=N/c2c[nH]c(=O)[nH]c2=O)cc1 3265898 BZACYFRBZWJJFI-AWNIVKPZSA-N 261.306 1.536 30 40 CDEB Oc1ccc(/C=N/NC(=S)Nc2cccnc2)nc1 13281581 AIOMOJQIZSJNIB-VIZOYTHASA-N 273.321 1.503 30 40 CDEB c1c(OC[C@@H]2CO2)cc(OC[C@H]2CO2)cc1OC[C@@H]1CO1 100499037 BWDQITNIYSXSON-KFWWJZLASA-N 294.303 1.019 30 40 CDEB CC(C)NNC(=S)N/N=C/c1ccccc1O 5381279 YSLPBGUXJPRORH-KPKJPENVSA-N 252.343 1.103 30 40 CDEB C[C@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 100869475 MRUSKBUGIISWRQ-LURJTMIESA-N 279.679 1.579 30 40 CDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1ccccc1 102718113 YTPPPWLXKWFREY-RSKUSDAESA-N 275.304 1.617 30 40 CDEB O=C(O)C[C@H]1C(=O)N2CCSC2=C1C(=O)C(F)(F)F 103594594 ZQMJTKHPXYZPBM-SCSAIBSYSA-N 295.238 1.009 30 40 CDEB Cc1nc2ccccc2nc1Cn1cnc(C#N)n1 44894811 LPTNARRLBSDWNU-UHFFFAOYSA-N 250.265 1.450 30 40 CDEB CCS(=O)(=O)N1CCC(Nc2ccc(C#N)cn2)CC1 12737460 LMKBGKVAWWQUIS-UHFFFAOYSA-N 294.380 1.179 30 40 CDEB N#Cc1ccc(NCC(=O)NCC(F)(F)F)nc1 48565081 VKLPZCLGNFKZFR-UHFFFAOYSA-N 258.203 1.044 30 40 CDEB C=CCNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 6085965 SCEDDHZQRDPZGE-UHFFFAOYSA-N 273.741 1.659 30 40 CDEB O=c1[nH]ncc(N/N=C/c2ccc([N+](=O)[O-])cc2)c1Cl 9332689 UKRJXADYTSRUKN-WLRTZDKTSA-N 293.670 1.778 30 40 CDEB C[C@@H]1CCCN(S(=O)(=O)N(CCC#N)CC2CC2)C1 78697160 FJJJWANLZQSQAH-GFCCVEGCSA-N 285.413 1.589 30 40 CDEB COc1ccc(C)cc1CC(=O)/N=C1/NCCS1 78739072 MOWJZRCIUSCKTK-UHFFFAOYSA-N 264.350 1.765 30 40 CDEB Cc1ccc(NCCNC(=O)Nc2cccc(C#N)c2)nn1 75139341 OTECDNUFSVNIJB-UHFFFAOYSA-N 296.334 1.890 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(O)cc1O 408719115 JGTZDUIPCXDARC-SZENKWOZSA-N 298.298 1.239 30 40 CDEB CC#CC#C/C=C1/C=C[C@]2(OC=C[C@H]2OC(C)=O)O1 33938106 XQVRVLVORPSYNU-YGTTZKIMSA-N 256.257 1.655 30 40 CDEB COC(=O)N1CC[C@@H](Nc2ccc(Cl)c(C#N)n2)C1 78406856 MEEOWTRBXDTHBN-MRVPVSSYSA-N 280.715 1.859 30 40 CDEB N#Cc1cn[nH]c1NC(=O)COc1ccccc1F 72260301 COTQFQKNBIYORK-UHFFFAOYSA-N 260.228 1.438 30 40 CDEB Cn1c(C#N)cc(N)c1N1CCN(c2ccc(F)cc2)CC1 225870626 ONDOATMHXXAUQE-UHFFFAOYSA-N 299.353 1.945 30 40 CDEB CN(CC(=O)NCCC#N)Cc1ccccc1Cl 48272880 VAASOEDUOSPWKQ-UHFFFAOYSA-N 265.744 1.802 30 40 CDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc([N+](=O)[O-])cc1 96524517 JVHBHHOSGOUJSY-WYNUBKAASA-N 286.309 1.596 30 40 CDEB C[C@H](O)[C@@H]1CCN(C(=O)NCc2cccc(C#N)c2)C1 97372682 PNMOPFRNWWYFOA-SMDDNHRTSA-N 273.336 1.471 30 40 CDEB COc1ccc2c(=O)c(NC(=O)NCC#N)c[nH]c2c1 13566023 NIMKQOFOKANBBC-UHFFFAOYSA-N 272.264 1.182 30 40 CDEB CN(/N=C/c1ccc(C(=O)O)cc1)C1=NCCCCN1 1645679 KSUUNJAXDKJPSX-LICLKQGHSA-N 274.324 1.390 30 40 CDEB CC#CCn1ccn(-c2cc(C)ccc2C)c(=O)c1=O 2086938273 IPTNQVVVDRGWRD-UHFFFAOYSA-N 268.316 1.639 30 40 CDEB C/C(O)=C1/C(=O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1 101152701 RSANBOMRNMJCBM-NXIHDVOMSA-N 295.722 1.617 30 40 CDEB COC(=O)/C=C(\C)N/N=C1\C(=O)Nc2ccccc21 18106467 OMHAORHEILNUDZ-BQYQJAHWSA-N 259.265 1.009 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1NCCC(=O)N1CCCC1 32717230 JFSVZFDNFYRVTE-UHFFFAOYSA-N 288.307 1.891 30 40 CDEB C[C@@H](O)CN1CCC(CNc2ncccc2C#N)CC1 69394158 GANZYIUJGUOOAW-GFCCVEGCSA-N 274.368 1.458 30 40 CDEB C[C@H](O)CN1CCN(Cc2ccc(C#N)cc2F)C[C@H]1C 106840908 DOJOWIBBFCGXRZ-OLZOCXBDSA-N 291.370 1.584 30 40 CDEB N#Cc1cnn(C(=O)c2ccc(OCC3CC3)cc2)c1N 57556988 JMYVNHFEPXLPFF-UHFFFAOYSA-N 282.303 1.814 30 40 CDEB CN(C)CCCCCCCCCNC(=O)/C=N/O 20215510 YDSYQLXKFXSCRN-NTCAYCPXSA-N 257.378 1.855 30 40 CDEB C#CCOC(=O)c1ccccc1C(=O)N(CC)CC 2272433 CQAKKCMGIBYDKI-UHFFFAOYSA-N 259.305 1.959 30 40 CDEB Cc1ccc(C)c(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1 13014994 DFNQPTHQEFHMKB-BQYQJAHWSA-N 298.342 1.597 30 40 CDEB CCN(CCC#N)Cn1nc(C)c2ccccc2c1=O 49389377 LHSWBJBSBDMTLC-UHFFFAOYSA-N 270.336 1.898 30 40 CDEB Cn1cc(/C=C2/CS(=O)(=O)c3ccccc3C2=O)cn1 96305275 OWJWWQWJTLOKHU-WDZFZDKYSA-N 288.328 1.474 30 40 CDEB N/C(=N\c1ncccn1)N1CCc2ccccc2C1 20799869 FIYOFIMDOADPPL-UHFFFAOYSA-N 253.309 1.481 30 40 CDEB COCCN(CCC#N)C(=O)Nc1nc(C)cs1 79020963 LPFXUADAVVIORW-UHFFFAOYSA-N 268.342 1.846 30 40 CDEB N#Cc1cnn(Cn2cc(Br)cn2)c1 62701691 AOLQFNNNKHGBIS-UHFFFAOYSA-N 252.075 1.220 30 40 CDEB N#C[C@@H]1CCCC[C@@H]1OC(=O)C[C@@H]1CCS(=O)(=O)C1 78612158 MIEISUASJIOAKR-SRVKXCTJSA-N 285.365 1.437 30 40 CDEB Cn1ccc2c(/C(O)=N/S(C)(=O)=O)cccc21 77940357 FUVYMQFLFPCDCK-UHFFFAOYSA-N 252.295 1.443 30 40 CDEB N#Cc1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1Cl 190267408 RTOWANIKTZUJNI-LBPRGKRZSA-N 294.738 1.886 30 40 CDEB C=C(Br)CN1CCC[C@@H]1CN(C)CCOC 96415670 HGIRVNWNNZMKND-GFCCVEGCSA-N 291.233 1.938 30 40 CDEB CC[C@@H](CC#N)NS(=O)(=O)Cc1cccc(OC)c1 96503017 UEBAAXUNJKWMLO-LBPRGKRZSA-N 282.365 1.807 30 40 CDEB N#Cc1nccnc1Nc1ccc(CN2CCOCC2)cc1 97085902 YIWWGSWGGQIGMB-UHFFFAOYSA-N 295.346 1.924 30 40 CDEB CN(C)/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 15777623 SMZZYFZZFGQZFO-UXBLZVDNSA-N 253.218 1.420 30 40 CDEB C=C(C)CNC(=O)NCc1ccc(O)c(OC)c1 161621088 LYJLEZMVRQXUDK-UHFFFAOYSA-N 250.298 1.776 30 40 CDEB CC(C)(C#N)N1CCC(OC[C@@H]2CCOC2)CC1 162134380 JCGDOFWQDSLUDC-GFCCVEGCSA-N 252.358 1.806 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)cc1 169306445 KCHASPZDZJEKBW-QIYCMDDBSA-N 296.326 1.923 30 40 CDEB Nc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1 1768651 QIDFUWSSOHQINM-XNTDXEJSSA-N 275.333 1.581 30 40 CDEB C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H]3[C@H](C)C[C@H](O)[C@H]12 253388441 VNVJJYZZBJKJFF-WOVUHFDESA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro C[C@H](OC(=O)C1CC1)C(=O)Nc1sccc1C#N 14672291 FOYZSKPRIZBNGA-ZETCQYMHSA-N 264.306 1.900 30 40 CDEB CN1CCO[C@H]2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]21 328924060 VERHENBQDGGUIQ-STQMWFEESA-N 277.368 1.002 30 40 CDEB C#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O 4268593 IELVWPMFQANNJS-UHFFFAOYSA-N 264.288 1.524 30 40 CDEB COC(=O)c1cn2c(nc3ccccc32)c(C#N)c1O 6003997 ZJVIDPGXXUTNLL-UHFFFAOYSA-N 267.244 1.851 30 40 CDEB C=CCCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O 1710423 VOHJBEISGTULDH-UHFFFAOYSA-N 262.309 1.805 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc(C)cc3)[C@]12C#N 101342193 JNHCIKVGMVQAGZ-QEJZJMRPSA-N 296.330 1.430 30 40 CDEB C[C@@H]1Oc2c(C(=O)N3CCOC[C@H]3C#N)cccc2[C@H]1C 108102450 XNCYWSYLHKVDJN-SDDRHHMPSA-N 286.331 1.936 30 40 CDEB C=CCNC(=O)Nc1ccccc1C(=O)NCC=C 20246632 HOEUOSJCNUVFFD-UHFFFAOYSA-N 259.309 1.910 30 40 CDEB Cc1cc(C)cc(Cn2c(N)nc(C#N)c2C#N)c1 12762938 DZEGBXUSEIDSJG-UHFFFAOYSA-N 251.293 1.874 30 40 CDEB OC(/C=C(/Nc1ncn[nH]1)C(F)(F)F)=N\c1nnc[nH]1 13690773 BKNOMMBEJKWLSU-DAFODLJHSA-N 288.193 1.069 30 40 CDEB O=C(Cc1csc(NC(=O)c2cccs2)n1)NO 4270248 NNOLMIKEXKKFLC-UHFFFAOYSA-N 283.334 1.505 30 40 CDEB Cc1nnc(=O)[nH]c1N/N=C/c1cccc(OC(C)C)c1 4368071 JMRAXVUXNNDNBU-OVCLIPMQSA-N 287.323 1.707 30 40 CDEB N=C(N)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 5769174 WEJZVSUJBIPAHL-VIZOYTHASA-N 273.252 1.672 30 40 CDEB CC(C)CN1CCO[C@H](CNc2ncccc2C#N)C1 72672858 KDLKNRONKZQPBN-CQSZACIVSA-N 274.368 1.722 30 40 CDEB Cc1cc(NC(=O)N2CCN(C)C[C@H]2C)n(CCC#N)n1 89594150 MSNUKSUYHOOFJB-GFCCVEGCSA-N 290.371 1.273 30 40 CDEB N#Cc1ccc(Cn2ccnc2)n1Cc1ccc(C(=O)O)o1 78404681 YFTBKADWMYXUGS-UHFFFAOYSA-N 296.286 1.944 30 40 CDEB CC(C)(C)[C@H](NCc1cc(C#N)ccc1F)C(N)=O 81606019 WJUIFGWRTYQHFY-GFCCVEGCSA-N 263.316 1.687 30 40 CDEB Cc1cc2nnn(CCOS(C)(=O)=O)c2cc1C 82238012 ITIAKAKDBOYTGW-UHFFFAOYSA-N 269.326 1.024 30 40 CDEB CNC(=NCCc1ccccc1OC(F)(F)F)NC 97227584 VIKATKILKCFTOP-UHFFFAOYSA-N 275.274 1.923 30 40 CDEB Cc1csc(C(=O)NCC#CCN2CCOCC2)c1 75164880 LEQNOMAEGDKXCA-UHFFFAOYSA-N 278.377 1.122 30 40 CDEB N#Cc1ccc(C(=O)N2CCN(C[C@H](O)C3CC3)CC2)cc1 85436573 XLRIKIPWTSQUJP-INIZCTEOSA-N 299.374 1.087 30 40 CDEB CC(=O)/C(=C/N=C(/N)S)C(=O)Nc1ccccc1 16958451 CODQKCKPWIDMBP-YFHOEESVSA-N 263.322 1.343 30 40 CDEB COc1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cn1 18088009 XFYCXABRPLEHNJ-CAOOACKPSA-N 285.303 1.705 30 40 CDEB CC1(C)OB(c2cccnc2C(=O)NC2CC2)OC1(C)C 206104662 BHUNIWQSSHTTIO-UHFFFAOYSA-N 288.156 1.273 30 40 CDEB N/N=C(/SCc1ccc([N+](=O)[O-])cc1)C(N)=S 5569689 HDTFOKWVKVROJW-FMIVXFBMSA-N 270.339 1.386 30 40 CDEB COc1ccc(/C=C/C(=O)[C@@H]2C(=O)COC2=O)cc1 100761062 GOXNWQRWCMETCV-WXJAXGNASA-N 260.245 1.020 30 40 CDEB biogenic CCOCC(=O)N1CCC[C@@H](Oc2cc(C#N)ccn2)C1 575612795 NJPNEXFWGXPUBC-CYBMUJFWSA-N 289.335 1.360 30 40 CDEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nnnn21 150995 JFIUONDVZXFMBO-AWEZNQCLSA-N 297.318 1.704 30 40 CDEB C=CCNC(=O)c1c[nH]nc1-c1ccc2c(c1)OCCO2 32879279 JWKVNBGEBUXDJA-UHFFFAOYSA-N 285.303 1.764 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@@H]12 4982967 ZVLOPMNVFLSSAA-FXTQTPBRSA-N 262.305 1.246 30 40 CDEB CC(=O)C1=C(O)C(=O)N(C[C@@H](C)N)[C@H]1c1cccc(F)c1 25180793 OUTVBIQAZQDCHX-OQPBUACISA-N 292.310 1.457 30 40 CDEB O=[N+]([O-])c1cnc(C=[N+]([O-])C2CCCCC2)n1CCO 104192299 HIRUKRDXWSXOCH-UHFFFAOYSA-N 282.300 1.046 30 40 CDEB C=CCNC(=S)NC(=O)Cc1ccc(OC)cc1 8474230 ZLDXEDACDYXWRC-UHFFFAOYSA-N 264.350 1.414 30 40 CDEB N#Cc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1 17799334 CAHCMZUHYKMQFC-UHFFFAOYSA-N 271.320 1.301 30 40 CDEB C=CCNC(=O)CN(C[C@@H](C)O)C1CCCCC1 69842623 UOCMFSDHTZKYHM-GFCCVEGCSA-N 254.374 1.304 30 40 CDEB N#Cc1cc(NC[C@]2(CCO)CCOC2)ccc1[N+](=O)[O-] 97145140 VHQZFRONWIZAEL-AWEZNQCLSA-N 291.307 1.667 30 40 CDEB Cc1oc2nc(Cn3cnc(C#N)c3C#N)nc(N)c2c1C 97379828 WRNYXKCEXZGHDR-UHFFFAOYSA-N 293.290 1.410 30 40 CDEB N#Cc1cc([N+](=O)[O-])cn(CCc2ccccc2)c1=O 95403408 RQTNCRVUGDXDFO-UHFFFAOYSA-N 269.260 1.871 30 40 CDEB CC[C@@H](C#N)S(=O)(=O)Nc1ccccc1CN 88476679 DKTQLSDKBSGNPW-JTQLQIEISA-N 253.327 1.189 30 40 CDEB CNC(=NC[C@@H](C1CC1)N(C)Cc1ccccc1)NC 186890071 HCCFWXLQOQUOHH-HNNXBMFYSA-N 274.412 1.692 30 40 CDEB Cc1ccc(/C=N\NS(=O)(=O)c2ccc(N)cc2)cc1 31623489 IODROSDOVBQIBH-YBEGLDIGSA-N 289.360 1.890 30 40 CDEB C#CCNC(=O)C[C@H](NC(C)=O)c1ccc(Cl)cc1 39977621 FPVKVYHCALTZSU-ZDUSSCGKSA-N 278.739 1.657 30 40 CDEB CCNC(=O)CCCC(=O)[C@H](C#N)c1nc(C)cc(C)n1 76821108 CAXNVYKEYIKRAY-LBPRGKRZSA-N 288.351 1.576 30 40 CDEB CCNC(=NC[C@@H]1CCCN(CC(C)C)C1)NCC 195544180 AESULBFYZZZMTD-AWEZNQCLSA-N 268.449 1.929 30 40 CDEB CCCCCCCNC(=O)CCC(=O)NCCOC 98045230 DAEAMDSENMEVAN-UHFFFAOYSA-N 272.389 1.616 30 40 CDEB C=C(C)C(=O)N(Cc1nc(N)nc(N)n1)C1CCCCC1 255187298 COZIKYAZDMXYCQ-UHFFFAOYSA-N 290.371 1.273 30 40 CDEB C[C@]1(C=O)C(=O)CC[C@@]2(C)[C@H]3CC(=O)O[C@@H]3CC[C@@H]12 5883249 HCWZQNNOOOZJLI-MTLGCJRHSA-N 264.321 1.903 30 40 CDEB C/C(CC(=O)N[C@H](C)c1ccccc1)=N\NC(N)=S 13556255 ZSAVEYWBTHYVLH-VCBXAZPMSA-N 278.381 1.463 30 40 CDEB N#C/N=C(\N)NC(=O)/C=C\C=C/c1ccc(Cl)cc1 16892031 XCVDKNVIGXOIHY-CCAGOZQPSA-N 274.711 1.821 30 40 CDEB Cn1ncnc1CN1CCC(C#N)(c2ccccc2)CC1 1849572875 MEJYIGRYQIXYSV-UHFFFAOYSA-N 281.363 1.872 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)C1CC(C)C1 1565551100 JJMCMKRQZMZANG-IFWUJCSASA-N 262.353 1.420 30 40 CDEB N#Cc1cccc(C(=O)N2CC[C@@H](Oc3ccncn3)C2)c1 575605245 HYQFBWQLFOXBTC-CQSZACIVSA-N 294.314 1.642 30 40 CDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C)cc1 1780318 XXAYOILGGDNXTC-AWEZNQCLSA-N 289.331 1.926 30 40 CDEB C#CCNC(=O)[C@H]1[C@H]2CC[C@@H](C2)N1C(=O)c1ccccc1 100816216 DLUUFHAZGPLRLT-SOUVJXGZSA-N 282.343 1.429 30 40 CDEB C=CCOc1ccccc1CN1CCO[C@H]([C@@H](C)N)C1 97095750 LMRCZRCHUCBZFQ-CJNGLKHVSA-N 276.380 1.799 30 40 CDEB CC(=O)NC1=C(N2CC[C@@H]2C)C(=O)c2ccccc2C1=O 6481131 KWYZWCDHUVAMQJ-VIFPVBQESA-N 284.315 1.508 30 40 CDEB CC[C@H]1CN(Cc2ccccc2C#N)CCN1C[C@@H](C)O 72279690 KDQLUAJWIFNHOB-PBHICJAKSA-N 287.407 1.835 30 40 CDEB C=CCNC(=O)Nc1ccc(-c2nnnn2C2CC2)cc1 44016780 FLGUEARLARQLJM-UHFFFAOYSA-N 284.323 1.983 30 40 CDEB C=CCNC(=O)N[C@H]1COc2c(cccc2OC)C1 78481621 ZPCVTCJREMGHJP-LLVKDONJSA-N 262.309 1.484 30 40 CDEB CCOCCCN/C(N)=N/C[C@@H](O)c1ccc(Cl)cc1 69951847 BAWSGAUHWXLEAZ-CYBMUJFWSA-N 299.802 1.704 30 40 CDEB O=[N+]([O-])c1cccc(/C=N/Nc2ncnc3[nH]cnc23)c1 4106465 KDMBYBLZRKQALV-YAXRCOADSA-N 283.251 1.707 30 40 CDEB Cc1noc(N)c1C(=O)OCc1ccc(C#N)cc1 6550993 XPSFFZBILDIRPS-UHFFFAOYSA-N 257.249 1.794 30 40 CDEB C#CCN1CCC[C@@H]1COC(=O)c1cc(C(C)=O)cn1C 96485113 DMJGQKFENZMMQA-CQSZACIVSA-N 288.347 1.482 30 40 CDEB C/C(=N\Nc1ccc2nncn2n1)c1ccccc1O 4909400 FIMXVMBKBHRPIP-OQLLNIDSSA-N 268.280 1.666 30 40 CDEB CN1C[C@H](C(=O)N[C@H](C#N)c2ccc(F)cc2F)CC1=O 68419269 IPYHCJZCIRRXDL-PRHODGIISA-N 293.273 1.124 30 40 CDEB Cc1nn(CCOc2ccccc2[N+](=O)[O-])c(N)c1C#N 96007445 IOBZPYRNNBCGEC-UHFFFAOYSA-N 287.279 1.633 30 40 CDEB Cc1nnc(N/N=C/c2ccc(OC(C)C)cc2)[nH]c1=O 7994949 ZPFGHMBEFKLASN-OVCLIPMQSA-N 287.323 1.707 30 40 CDEB N#Cc1ccc(F)c(CNC(=O)N[C@@H]2CCCC[C@@H]2O)c1 74798523 CAVKCEIOHZFEKX-KGLIPLIRSA-N 291.326 1.800 30 40 CDEB CCN(CCO)C(=O)c1ccc(C#N)c(Cl)c1 122899680 AXJWWHNUVWOSGZ-UHFFFAOYSA-N 252.701 1.666 30 40 CDEB CS(=O)(=O)OCc1ccc(Br)cc1 38222779 MWYGZNDEZYRDCC-UHFFFAOYSA-N 265.128 1.925 30 40 CDEB CCOc1ccc(C(=O)NO)cc1Br 226290326 BVRGEAPZTVJNMA-UHFFFAOYSA-N 260.087 1.967 30 40 CDEB Cc1ncn(C[C@H](O)COc2ccc(C#N)cc2)c(=O)c1C 97238461 XLXRKWZKVKHWHJ-AWEZNQCLSA-N 299.330 1.172 30 40 CDEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2COCCN2)n1 585289285 HHFPSWYDXWETBT-CQSZACIVSA-N 296.334 1.456 30 40 CDEB CN(C)[C@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 78642339 XUHLTSJVXLSZHE-AWEZNQCLSA-N 292.427 1.355 30 40 CDEB CCN1CCN([C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 19846930 RRJMDPLOLIGYDP-CYBMUJFWSA-N 286.379 1.523 30 40 CDEB C=CCNC(=O)c1sc(N(CC)CC)nc1N 21775223 MWQWFLXYIMIWOV-UHFFFAOYSA-N 254.359 1.487 30 40 CDEB Cc1ccc(N/N=C2\C(=O)NN=C2C(F)(F)F)cc1 100355127 OWIZNCHTCLOJFB-UHFFFAOYSA-N 270.214 1.811 30 40 CDEB O=C(ON1C(=O)CCC1=O)c1cncc2ccccc12 100362805 IFXZYPUKOVGZNV-UHFFFAOYSA-N 270.244 1.456 30 40 CDEB COCCN1CCN(c2ccc(C#N)cn2)C[C@@H]1C 69706679 VYXCLNLOZMKZKP-LBPRGKRZSA-N 260.341 1.110 30 40 CDEB C=CCO[C@H](C)C(=O)N1CCC[C@@H]1c1cnn(C)c1 69869694 IVNLBOAELLCFAJ-DGCLKSJQSA-N 263.341 1.675 30 40 CDEB N#CCCCNC(=O)COc1ccc(CC#N)cc1 96009681 XSYZZDHMESSZGV-UHFFFAOYSA-N 257.293 1.551 30 40 CDEB C=CCN1C(=O)C2(CCCCC2)N[C@@H]1c1csnn1 78784185 MJGIWEAPXFDQNF-NSHDSACASA-N 278.381 1.857 30 40 CDEB Cc1cc(NCCc2cncn2C)c(C#N)c(C)n1 97373501 JMNCHJAAORKFOE-UHFFFAOYSA-N 255.325 1.958 30 40 CDEB CS[C@H](CO)[C@H](C)NC(=O)/C=C/c1ccccc1C#N 95445652 CIFOLFOEHRUWHJ-FTWBLAIESA-N 290.388 1.800 30 40 CDEB C=CCN/C(=N/C1CC1)NCc1ccc2c(c1)OCO2 95948129 YRHFZKPQOYRPBD-UHFFFAOYSA-N 273.336 1.799 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 218130378 ZNGLPYVIUIMOSE-KPXOXKRLSA-N 265.290 1.065 30 40 CDEB N#Cc1cccc(S(=O)(=O)N2CCCC[C@H]2CN)c1 44556706 OFPADHRHWQFFSB-LBPRGKRZSA-N 279.365 1.060 30 40 CDEB Cc1ccc(-n2nc3c(n2)/C(=N/O)CC/C3=N\O)cc1 13122728 INGYIBGIPWINEO-OTYYAQKOSA-N 271.280 1.726 30 40 CDEB CCOC(=O)/C(=N\O)C(=O)c1c[nH]c2ccccc12 15937636 DYYPKVSZQCTZGF-PTNGSMBKSA-N 260.249 1.744 30 40 CDEB Cc1[nH]c2ccccc2c1/C=N/N1CC(=O)NC1=O 8216540 BILOIZLFHCATCB-MKMNVTDBSA-N 256.265 1.362 30 40 CDEB CCOC(=O)/C(C#N)=N/Nc1ccc2cn[nH]c2c1 5387055 DQCPLVSTBMRSOK-GZTJUZNOSA-N 257.253 1.417 30 40 CDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(OC)cc1 103502924 RTUWBGKUSOGXPS-ZWNOBZJWSA-N 290.319 1.169 30 40 CDEB C=CCO/N=C1\CC[C@H](C(=O)OC)C(=O)[C@@H]1C(=O)CCC 102942559 AJEGLIMKSFLHED-YEGADJEDSA-N 295.335 1.683 30 40 CDEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCSCC2)s1 102759092 FEYOFNAULXPQLC-SNVBAGLBSA-N 294.401 1.954 30 40 CDEB N#Cc1ncn(CC(=O)c2ccc(Br)cc2)n1 14143102 VHJNXHMXYYWQHX-UHFFFAOYSA-N 291.108 1.795 30 40 CDEB CC1(C)OB(c2cc(C(=O)O)ccc2C=O)OC1(C)C 306263135 MUDUXFQBPOSXHF-UHFFFAOYSA-N 276.097 1.497 30 40 CDEB N#CCN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1 7507249 PYKXDRFKGRCFOJ-UHFFFAOYSA-N 299.355 1.969 30 40 CDEB N#Cc1cccnc1N1CCCC[C@@H]1Cn1cncn1 72276497 NSHWFGAIIDDBSI-CYBMUJFWSA-N 268.324 1.604 30 40 CDEB Cn1cnc(S(=O)(=O)Nc2ccc(C#N)cn2)c1Cl 72303848 HTRIQSMMXAESIA-UHFFFAOYSA-N 297.727 1.141 30 40 CDEB C/N=C(/NC)N[C@@H]1CCN(c2cc(Cl)ccc2OC)C1 95939052 YCZNFZKGCJOFNX-LLVKDONJSA-N 296.802 1.722 30 40 CDEB CCS(=O)(=O)CCNC(=O)[C@H](CC#N)c1ccccc1 95995103 KZYYBCQGKCJKHL-CYBMUJFWSA-N 294.376 1.235 30 40 CDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1ccncc1 89967889 BWJGMYAQCLPGNE-CYBMUJFWSA-N 260.337 1.972 30 40 CDEB CC[C@@H]1CN([C@H](C(N)=O)c2ccc(C#N)cc2)CCS1 72862982 IGQHUUNQJBYUPB-KGLIPLIRSA-N 289.404 1.912 30 40 CDEB C=C(Cl)CN1CCN([C@H](C)C(=O)N2CCCC2)CC1 88616171 KZHIDSYCHVFCJH-CYBMUJFWSA-N 285.819 1.367 30 40 CDEB CCOc1cccc(C(=O)ON2C(=O)CCC2=O)c1 146494461 ZREVXTRAYQLODR-UHFFFAOYSA-N 263.249 1.306 30 40 CDEB CN(C)c1cccc(C2C(C#N)(C#N)C2(C#N)C#N)c1 391375 DVMHHJXWSRGAFL-UHFFFAOYSA-N 261.288 1.917 30 40 CDEB Cc1c(C=O)c(N2CCCCC2)n(C)c(=O)c1C#N 5347537 DOLNRUCZAMRVNA-UHFFFAOYSA-N 259.309 1.368 30 40 CDEB CCn1cc(-c2c(C#N)c(N)nc(OC)c2C#N)c(C)n1 19874737 HRCMNIZGGDPXHD-UHFFFAOYSA-N 282.307 1.608 30 40 CDEB COC(=O)C1=C(C)NC(=O)/C1=C\Nc1ccc(C#N)cc1 100912204 OQWXFOONBLSMCG-WQLSENKSSA-N 283.287 1.431 30 40 CDEB N#C[C@@]12CC3(CC[C@@H]1CC1(C2)OCCO1)OCCO3 8655538 GXEJPZLKSIVTHI-NEPJUHHUSA-N 265.309 1.576 30 40 CDEB CCOc1ccc(-n2nc(C(=O)O)c(C)c(C#N)c2=O)cc1 9095679 LYPPOEBTAVHGNT-UHFFFAOYSA-N 299.286 1.510 30 40 CDEB CCn1cc(C#N)c(=O)n(C/C=C/c2ccccc2)c1=O 10852431 IGSQYBSNNNRXQS-RMKNXTFCSA-N 281.315 1.615 30 40 CDEB C[C@@H](O)CN1CCN(Cc2cc(C#N)ccc2F)CC1 69949766 PECAJBXGZJQCHC-GFCCVEGCSA-N 277.343 1.196 30 40 CDEB COCC/N=C(\S)N/N=C/c1ccccc1C(=O)O 8579869 DICALANTISOASL-RIYZIHGNSA-N 281.337 1.241 30 40 CDEB COC(=O)c1cc(C#N)c(=O)n(CC2(O)CCCCC2)c1 65172336 YLSUAVNQVSSHCF-UHFFFAOYSA-N 290.319 1.202 30 40 CDEB CN(CCCc1n[nH]c(N)c1C#N)c1ccc(C#N)cc1F 79016481 CCHRGUMRAMYKBC-UHFFFAOYSA-N 298.325 1.943 30 40 CDEB N#Cc1nccnc1N1CCc2c(sc(N)c2C#N)C1 72082137 ZRMZJGKJKYRZBE-UHFFFAOYSA-N 282.332 1.426 30 40 CDEB CCCN/C(=N/C)NC[C@@H]1COc2ccccc2O1 73509835 XMRYMLFXWADOPD-LLVKDONJSA-N 263.341 1.401 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)C1(C#N)C#N 218317150 DMSOOTCJXPLFTR-WDEREUQCSA-N 280.736 1.884 30 40 CDEB Cc1nnc(N/N=C\c2cccc(Br)c2)n1N 33681195 KXBDTSDESOSDOL-MLPAPPSSSA-N 295.144 1.509 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C=O 218537427 ZZGZMIFEYNRRPL-XQQFMLRXSA-N 281.308 1.435 30 40 CDEB COc1cccc2c(=O)c(/C(O)=N/c3ncn[nH]3)c[nH]c12 95476687 RWSPOGWTEGGJBQ-UHFFFAOYSA-N 285.263 1.291 30 40 CDEB CC(C)CC(=O)NCC#CCOc1ccc2c(c1)OCO2 90610492 FDZKCAOQPLQHSY-UHFFFAOYSA-N 289.331 1.960 30 40 CDEB CC(C)(C)OC(=O)N1CC(Nc2nccnc2C#N)C1 70020407 QWMYOGZJOTUHIV-UHFFFAOYSA-N 275.312 1.379 30 40 CDEB C#CCCN(C)CC(=O)NCc1ccc(OC)c(OC)c1 75612170 MANSXTRDVNUUAD-UHFFFAOYSA-N 290.363 1.275 30 40 CDEB CCn1nnnc1/N=C(\O)c1ccc(C)c([N+](=O)[O-])c1 514937 KEKLKFFJFNCDDM-UHFFFAOYSA-N 276.256 1.546 30 40 CDEB C[C@@H]1CN([C@H](C)C(=O)Nc2cccc(C#N)c2)C[C@@H](C)O1 12595487 ACTAZYQDBWVAMB-JHJVBQTASA-N 287.363 1.994 30 40 CDEB C=CCNC(=S)N1CCN(C(=S)NCC=C)[C@@H](C)C1 16609608 WHLAFYAEFKUCFI-NSHDSACASA-N 298.481 1.114 30 40 CDEB C/C(=C\CN1C(=O)CN(C)C1=O)CC[C@H]1OC1(C)C 16998173 RLEONGFJGDLVKD-PFEDMVJOSA-N 266.341 1.784 30 40 CDEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccco1 5895881 FXVSEDUOPDSFCG-JLHYYAGUSA-N 264.306 1.982 30 40 CDEB C[C@H](NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O 4698072 OUZUJMBEZVWQFE-QMMMGPOBSA-N 281.333 1.073 30 40 CDEB C[C@H]1CN(c2ccc(C#N)cn2)CCN1Cc1cnn(C)c1 2298029626 NPSPEVGDFNMPCR-ZDUSSCGKSA-N 296.378 1.397 30 40 CDEB C[C@@]12CCC[C@@](CC#N)(C1)N(C(N)=O)C(=O)[C@@H]2C#N 4705892 ZAZOECSXDVKNGF-ZWKOPEQDSA-N 260.297 1.280 30 40 CDEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 100184778 FJEUWOQZWLATLC-ZDEQEGDKSA-N 266.256 1.001 30 40 CDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1cccnc1)CCO2 107720748 UKZRNESLTSVCLZ-KFWWJZLASA-N 288.347 1.656 30 40 CDEB N#Cc1cccnc1N[C@@H]1CCCN(c2ncccn2)C1 44976648 ZPYQWNOQZCNLIV-CYBMUJFWSA-N 280.335 1.824 30 40 CDEB N#CCCNC(=O)CSc1nncc2ccccc12 12910129 YNZDMYJEYPSYFE-UHFFFAOYSA-N 272.333 1.752 30 40 CDEB COC[C@@](C)(C#N)NC(=O)Cc1ccc(O)cc1Cl 97059862 QAKBQVDVNGLSDZ-CYBMUJFWSA-N 282.727 1.633 30 40 CDEB C=CCN1CCN(Cc2nnnn2C2CCCC2)CC1 20121726 XFLICCZPJQDVHP-UHFFFAOYSA-N 276.388 1.092 30 40 CDEB COc1ccc(O)c(/C=N/Nc2n[nH]c(=S)[nH]2)c1 8472743 QTGDFWCQTASUEC-VZUCSPMQSA-N 265.298 1.627 30 40 CDEB CN(C)[C@H]1CCN(C(=O)Nc2cccc(C#N)c2)C1 95947421 GEGCYOZVTMUGTP-ZDUSSCGKSA-N 258.325 1.726 30 40 CDEB N#Cc1cccc(OCCN2CCC[C@@H]2Cn2cncn2)c1 69601197 WFOSXJSJVVESBD-OAHLLOKOSA-N 297.362 1.693 30 40 CDEB Cc1c(C(=O)NCC#N)nnn1-c1ccccc1Cl 69951153 FFKDNJFIOAMSKY-UHFFFAOYSA-N 275.699 1.483 30 40 CDEB N#Cc1nccnc1N1CCC[C@@H](n2ccnc2)C1 95349648 IFEBKCHFPWYUNS-LLVKDONJSA-N 254.297 1.386 30 40 CDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2CC=CCC2)C1 225801271 SMWFVFXVUYZPGO-OLZOCXBDSA-N 298.346 1.684 30 40 CDEB C[C@H]1C[C@@H]1C(=O)NCCC(=O)NCC#Cc1ccccc1 40088920 YYSPPNONFLFQSO-ZFWWWQNUSA-N 284.359 1.317 30 40 CDEB O=C1C=C(Nc2cnccn2)c2ccccc2C1=O 1714355 LGCWNSRSHISEKN-UHFFFAOYSA-N 251.245 1.695 30 40 CDEB N#C[C@@H]1c2nc3ccccc3n2[C@H]2C[C@@]1(O)[C@@H]1OC[C@H]2O1 100121459 RGSXMPATGNQVID-YUNNIWFXSA-N 283.287 1.074 30 40 CDEB CS(=O)(=O)/N=C(\O)c1ccc(Br)cc1F 42279311 LOSBKFZZFIPYSF-UHFFFAOYSA-N 296.117 1.852 30 40 CDEB N#CCN1CCC(C(=O)NCCc2cccs2)CC1 49470208 KEHNERCIZJTDHK-UHFFFAOYSA-N 277.393 1.642 30 40 CDEB COc1ccc2c(c1)c1ncn(CCS)c(=O)c1n2C 5363786 QQZBUGDMYORMLT-UHFFFAOYSA-N 289.360 1.827 30 40 CDEB Cc1cc(C)c(C#N)c(N2CCN(c3ncccn3)CC2)n1 14137230 ZIBKINZSXJFWPX-UHFFFAOYSA-N 294.362 1.687 30 40 CDEB Cc1ccc(C)n1-c1c(/C(O)=N/S(C)(=O)=O)cnn1C 65764025 XUSOYPIWSBSLKY-UHFFFAOYSA-N 296.352 1.092 30 40 CDEB CC(=O)C1(C(C)=O)[C@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N 5726028 IGTIMEAPDRFRCL-CYBMUJFWSA-N 297.270 1.890 30 40 CDEB C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCC(O)CC1 19846897 SDOBOWHPDFPCBS-LLVKDONJSA-N 273.336 1.342 30 40 CDEB CC(C)(C#N)NC(=O)Cc1ccn(-c2ccccc2)n1 96461951 RNGLUBXJEMFMMB-UHFFFAOYSA-N 268.320 1.833 30 40 CDEB Cn1ncc2c(Nc3cccc(C#N)c3)ncnc21 8583113 BWXCPYLVBYESHD-UHFFFAOYSA-N 250.265 1.979 30 40 CDEB Cc1ccc(N2CCC[C@H](N(C)CC#N)C2=O)cc1 72596819 JEGVJAFYLBCGCU-AWEZNQCLSA-N 257.337 1.946 30 40 CDEB N#CC1(NC(=O)Cn2cnc3ccccc3c2=O)CCCC1 7268600 SXEHHEQKCUFQCJ-UHFFFAOYSA-N 296.330 1.349 30 40 CDEB COc1ccc(/C=N\Nc2nc(C)cc(=O)[nH]2)cc1 31667464 KIMPOJXDFKFBTL-ZSOIEALJSA-N 258.281 1.533 30 40 CDEB CNC(=O)c1cccc(NCc2ccc(C#N)s2)n1 97102156 BALJSFBYNXUGGH-UHFFFAOYSA-N 272.333 1.986 30 40 CDEB C#CCN(CC)S(=O)(=O)c1ccsc1C(=O)OC 57101288 YATJQAYSFLKGOJ-UHFFFAOYSA-N 287.362 1.179 30 40 CDEB CS(=O)(=O)CCSc1cccc(F)c1C#N 69878048 FUXKETUUQQJNHU-UHFFFAOYSA-N 259.327 1.834 30 40 CDEB CSc1ncc(C#N)c(N2CCC(F)(F)C2)n1 2087120275 SQBJRVFDTOBWDB-UHFFFAOYSA-N 256.281 1.916 30 40 CDEB CCOC(=O)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1 12412165 VSGYFZZDRUPMBM-WQLSENKSSA-N 251.242 1.946 30 40 CDEB O=C(/C=[N+](\[O-])[C@H]1CCC/C1=N/O)c1cccs1 101240325 AXIDGLVVMCXZTF-XCTRSQETSA-N 252.295 1.895 30 40 CDEB COc1ccccc1-c1nc2n(c(=O)c1C#N)CCS2 10382079 SJPWXOJBNOMPNC-UHFFFAOYSA-N 285.328 1.896 30 40 CDEB CCOC(=O)Cn1c(-c2ccccc2)ccc(C#N)c1=O 1402933 ISULTINSKSNJDE-UHFFFAOYSA-N 282.299 1.950 30 40 CDEB CN1CCOC(=O)/C1=N/Nc1ccc(Cl)cc1 103719260 SHZMBFRPHOHXJA-UVTDQMKNSA-N 253.689 1.554 30 40 CDEB COC[C@H](C)N/C(N)=N/CCCCN1CCC(C)CC1 72272483 QTGOCGMCGPDZLD-AWEZNQCLSA-N 284.448 1.438 30 40 CDEB CCN/C(S)=N/N=C/c1ccc(O)c([N+](=O)[O-])c1 36084712 MKIARQGJLAMQQJ-WUXMJOGZSA-N 268.298 1.530 30 40 CDEB CC[N+]1(CC)CCOC(=O)[C@]1(O)Cc1ccccc1 2403165 OYUKIKXEJNMDBG-OAHLLOKOSA-N 264.345 1.331 30 40 CDEB CCO[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cccnc1 69573477 MVUIDRSDYPLEBU-NXEZZACHSA-N 270.310 1.152 30 40 CDEB C=CCn1c(O)c(C(=O)CCCCCC)c(=O)[nH]c1=O 6499000 LDJJIVRJQPUXJG-UHFFFAOYSA-N 280.324 1.581 30 40 CDEB CCCN1CCN([C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)CC1 69420370 APCACNPOGMINHY-HOCLYGCPSA-N 294.443 1.457 30 40 CDEB C/N=C1/S/C(=C/c2ccc([N+](=O)[O-])o2)C(=O)N1C 408929564 KXRVTPXFZKJXGG-WTQQXEBVSA-N 267.266 1.720 30 40 CDEB C=C(C)C(=O)N1CCC(C(=O)c2cc(C)cnc2N)CC1 72398530 SIVNFIIBGSMAFA-UHFFFAOYSA-N 287.363 1.970 30 40 CDEB COc1cc(-c2cc[nH]c(=O)c2C#N)cc(OC)c1OC 49884157 VKOCOTNDNXHCJM-UHFFFAOYSA-N 286.287 1.939 30 40 CDEB C[C@H](C#N)CNS(=O)(=O)c1cc(F)ccc1Cl 80628951 WDTSINMAXVJUHD-SSDOTTSWSA-N 276.720 1.917 30 40 CDEB CCc1nc(C#N)cc(=NCc2cncc(OC)c2)[nH]1 585142509 XLWQHBNFFDUEDJ-UHFFFAOYSA-N 269.308 1.348 30 40 CDEB N[C@H]1Cc2ccc(Br)cc2N(O)C1=O 39280945 AAKHAIQDMUELMT-ZETCQYMHSA-N 257.087 1.055 30 40 CDEB Cc1ccc(C#N)c(S[C@@H]2CCS(=O)(=O)C2)n1 5337289 VGGADBWTISXJAA-SNVBAGLBSA-N 268.363 1.541 30 40 CDEB O=c1[nH]cnc2[nH]c(NN=Cc3ccccc3)nc12 16478568 WXNJIGJPNVLXNG-UHFFFAOYSA-N 254.253 1.092 30 40 CDEB C#CC(C)(C)OC(=O)[C@H]1CC(C)=CC[C@H]1C(=O)O 4539266 AMYOAUDTVJPWAJ-MNOVXSKESA-N 250.294 1.999 30 40 CDEB O=C(C[n+]1cn(/N=C/c2ccco2)cn1)c1ccccc1 69701189 UIQLLWOIRWRVEF-CXUHLZMHSA-N 281.295 1.529 30 40 CDEB N#Cc1c(N)nc2sc(C(N)=O)c(N)c2c1-c1ccco1 21630119 RAGYUYFYPWJECH-UHFFFAOYSA-N 299.315 1.691 30 40 CDEB CC[C@@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 3167744 GKISVBNAVMBNKO-HIFRSBDPSA-N 261.321 1.242 30 40 CDEB O=S(=O)(O)[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F 6494752 ZOBUFSGHUNFXCC-PVQJCKRUSA-N 280.117 1.026 30 40 CDEB CC(=O)C1=C(C)NC(=O)[C@@H](C#N)[C@H]1c1ccncc1 481750 MVEUQDYVUCWGCC-WCQYABFASA-N 255.277 1.298 30 40 CDEB CN1CCC[C@H](OC(=O)COc2ccccc2C#N)C1 3258006 JIOONCBUQQDCQB-ZDUSSCGKSA-N 274.320 1.574 30 40 CDEB C#CCNC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 22761280 MKXMNCBHFIIHHL-JTQLQIEISA-N 276.723 1.442 30 40 CDEB CCNC(=S)N/N=C1/C(=O)N(C(C)C)c2ccccc21 109610517 AEBVDSFTRKTRFQ-FOWTUZBSSA-N 290.392 1.630 30 40 CDEB CN1CCN(C#CC(=O)c2ccc(Cl)cc2)CC1 62723505 LAIWMWXJMJXQPE-UHFFFAOYSA-N 262.740 1.731 30 40 CDEB CN(C)C(=O)C(=O)c1cccn1-c1ccccc1C#N 4054761 UCENZNBLIBOHIV-UHFFFAOYSA-N 267.288 1.620 30 40 CDEB C#CC(CC)(CC)NC(=O)Cc1n[nH]c(=O)c2ccccc12 6652162 FVQUUMYSCOJWJM-UHFFFAOYSA-N 297.358 1.774 30 40 CDEB C=CCOc1ccc(NC(=O)C(=O)NCCC)cc1 408707412 AIUHSXIOSVCZFA-UHFFFAOYSA-N 262.309 1.716 30 40 CDEB C#CCOc1ccc(C(=O)NCC[C@@H]2CCCO2)cc1 95401273 AIVRDWTUJOKERP-AWEZNQCLSA-N 273.332 1.998 30 40 CDEB Cn1cc(CN2CCN(c3ccccc3C#N)CC2)nn1 89756629 QNUVTJILYQGTLM-UHFFFAOYSA-N 282.351 1.009 30 40 CDEB C=CCOc1cccc(N2C[C@H](C(N)=O)CC2=O)c1 216873965 WIWDVKULRWCSOA-SNVBAGLBSA-N 260.293 1.090 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C=O 225660246 XYWTZZLAQQOJSK-GRYCIOLGSA-N 267.281 1.045 30 40 CDEB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225645611 PFDMROVKLDUMQW-AGIUHOORSA-N 265.334 1.008 30 40 CDEB CC(=O)Oc1ccc(NC(=O)C(F)(F)F)cc1C#N 225782888 OBGLZRAVOPJBPD-UHFFFAOYSA-N 272.182 1.984 30 40 CDEB COC(=O)C#CC1CCN(C(=O)OC(C)(C)C)CC1 96509826 AVCWKLGFOQHNCY-UHFFFAOYSA-N 267.325 1.810 30 40 CDEB C=CCOc1ccccc1C/N=C(/N)N1CCOCC1 252508164 XEWDWCJEBKEEGP-UHFFFAOYSA-N 275.352 1.398 30 40 CDEB Cc1cc(C)c2ncc(C#N)c(NC[C@](C)(O)C(=O)O)c2c1 263560782 RHCJPDORXHLLCO-INIZCTEOSA-N 299.330 1.971 30 40 CDEB CC[C@H](C#N)S(=O)(=O)N[C@H](C)COc1ccc(C)cc1 95439637 AJTDQGCBWFJDJP-TZMCWYRMSA-N 296.392 1.984 30 40 CDEB C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@@H](C)C(=O)C[C@@H]12 5493322 YGMIBVIKXJJQQJ-GFAORKANSA-N 262.305 1.246 30 40 CDEB in-vitro O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C\c2ccco2)cc1 15924518 NAOKPVCZGFCKJD-WQLSENKSSA-N 295.276 1.500 30 40 CDEB N#Cc1ccc(CN2CCO[C@H](C(=O)NC3CC3)C2)cc1 1889091506 DRIXMUVUEHADFQ-HNNXBMFYSA-N 285.347 1.038 30 40 CDEB N#Cc1ccnc(N2C[C@@H]3CN(c4nccs4)C[C@H]3C2)n1 2086934973 APXROOVZZUBJBV-GHMZBOCLSA-N 298.375 1.377 30 40 CDEB C=CCn1ccn(Cc2cccc(Cl)c2)c(=O)c1=O 2086954071 RUHJYZMBOOYWSX-UHFFFAOYSA-N 276.723 1.898 30 40 CDEB C=CCN1C(=O)[C@@](O)(CC(C)=O)c2cc(C)ccc21 4987871 WNANETCEISVVOS-OAHLLOKOSA-N 259.305 1.694 30 40 CDEB C=CCNC(=O)N(C)Cc1nccn1CC(F)(F)F 69737749 OSZLGTYXWPPEDS-UHFFFAOYSA-N 276.262 1.773 30 40 CDEB COC1=CC(=O)C([C@H]2OC(=O)C(Cl)=C2Cl)=CC1=O 1591390 KIYMOTCCTXJLMO-SNVBAGLBSA-N 289.070 1.210 30 40 CDEB C=CCNC(=O)[C@@H]1C(=O)N[C@@]2(C)C[C@@H]1c1ccccc1O2 4184498 CUQUFBCHZVNRDZ-AXAPSJFSSA-N 286.331 1.317 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@@H]1c1ccccc1 6855350 UEYCPMVOJGAVRP-GFCCVEGCSA-N 256.261 1.495 30 40 CDEB Cc1cccc(C(=O)n2nc(C#N)c(C#N)c2N)c1 541368 MAYOOMQDCZIZDV-UHFFFAOYSA-N 251.249 1.206 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCCCC1 23220000 OIJISVGYKDZREA-TZMCWYRMSA-N 251.374 1.915 30 40 CDEB C/C(=N\Nc1nnc(C)c(=O)[nH]1)[C@H]1C[C@H]2C=C[C@H]1C2 104812445 RIJVGDYNQUFQOD-DEMRPSEUSA-N 259.313 1.473 30 40 CDEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCCN1CCOCC1)C2 22698155 ILWKDWOVXBAZLO-RHSMWYFYSA-N 292.423 1.817 30 40 CDEB COc1ccc2nc(/C=N/Nc3cc[nH]c(=O)n3)ccc2c1 4994896 SWCIRQNQHLYQBF-RQZCQDPDSA-N 295.302 1.773 30 40 CDEB N#CCCN(CC1CC1)S(=O)(=O)C[C@H]1CCCCO1 68914240 KZQAFSZSHLZXRL-CYBMUJFWSA-N 286.397 1.511 30 40 CDEB N#Cc1cc(Cn2nnnc2-c2ccncc2)ccc1F 97377157 LPEWWUMIGPZRNP-UHFFFAOYSA-N 280.266 1.794 30 40 CDEB Cc1cc(C)nc([C@@H](C#N)C(=O)NCc2ccco2)n1 89599264 GYPBLTJYORHRGB-GFCCVEGCSA-N 270.292 1.610 30 40 CDEB N#CCn1cc(NC(=O)NCCc2ccccc2F)cn1 75105202 XZUHYQUXZJMRPS-UHFFFAOYSA-N 287.298 1.910 30 40 CDEB CN(C)CC#CCNC(=O)Cc1ccc(Cl)cc1 75164311 DXTDVBXSIIQEEK-UHFFFAOYSA-N 264.756 1.564 30 40 CDEB CC(=O)N1CCc2c(B3OC(C)(C)C(C)(C)O3)cccc21 196151182 OLRBPSYKYZWLES-UHFFFAOYSA-N 287.168 1.895 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccccn1 96057833 GWGJJERPJRYQEU-RRFJBIMHSA-N 288.347 1.656 30 40 CDEB C#CCN(C)C(=O)c1c(-c2cccnc2)noc1[C@H](C)O 253401479 MZZONODXESPWRD-JTQLQIEISA-N 285.303 1.495 30 40 CDEB biogenic,in-vitro CCCn1nnnc1/N=C(\O)c1ccc(C)c([N+](=O)[O-])c1 569562 PPGZWJRXBYDGRX-UHFFFAOYSA-N 290.283 1.936 30 40 CDEB C=CCNC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 16040544 SEDFICDRVGYWQY-NWDGAFQWSA-N 273.336 1.163 30 40 CDEB Br/C(=N/Nc1nn[nH]n1)c1ccccc1 16998860 YNRDIBOCUBLMIW-JXMROGBWSA-N 267.090 1.368 30 40 CDEB N#Cc1c(CCCN)nn(-c2ccc(F)cc2)c1N 12481438 ZXTHBEQLPNRWEF-UHFFFAOYSA-N 259.288 1.357 30 40 CDEB in-vitro CN1CCC(NC(=O)CCc2ccc(C#N)cc2)CC1 40512822 QBUJIAGNRJVJAK-UHFFFAOYSA-N 271.364 1.701 30 40 CDEB C=CCNC(=O)[C@@H](C#N)C(=O)c1sccc1CC 101257899 INBRYQIKFSCMQW-JTQLQIEISA-N 262.334 1.935 30 40 CDEB S=C(NC[C@H]1CCCO1)N/N=C1/CCn2cccc21 102727786 KKDKBYPLHBCWPX-BXSDCGNMSA-N 278.381 1.239 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2 20130454 GBFANKYBZCXYQS-SECBINFHSA-N 252.339 1.507 30 40 CDEB COC1=C(OC)C(=O)C2=C(C1=O)[C@H]1CC[C@@H]2C=C1C 101047630 NOSPCDMMZMGGNT-BDAKNGLRSA-N 260.289 1.925 30 40 CDEB C#CCn1/c(=N/C(=O)c2ccn(C)n2)sc2ccccc21 101069091 YOZBKTPBKLJDLE-NXVVXOECSA-N 296.355 1.811 30 40 CDEB CC(C)(C#N)NC(=O)C(=O)c1c[nH]c2ccccc12 2486848 OGKFWYIUBCFNPI-UHFFFAOYSA-N 255.277 1.769 30 40 CDEB COc1ccc(/C=N/Nc2cn[nH]c(=O)c2Cl)cc1 13544030 SZWSPPNIPLADOG-MKMNVTDBSA-N 278.699 1.878 30 40 CDEB C[C@H](Sc1nncn1C)C(=O)Nc1sccc1C#N 14137262 DSYDZIMPZLZWBM-ZETCQYMHSA-N 293.377 1.868 30 40 CDEB CCOCCN1CCN(Cc2ccccc2C#N)CC1 69656109 SAYHANQOYKWKKJ-UHFFFAOYSA-N 273.380 1.712 30 40 CDEB C#CCN1CCN(C(=O)[C@H]2CSc3ccccc32)CC1 83812589 ZCORBTATBMDJAX-AWEZNQCLSA-N 286.400 1.653 30 40 CDEB C=CCN(CCO)CCCOc1ccc2c(c1)OCO2 71909868 KLRXERQMQNXNRS-UHFFFAOYSA-N 279.336 1.665 30 40 CDEB C=CCNC(=S)Nc1cc(C)c(O)c(C(=O)O)c1 216928341 BROLMOWEBQNVQF-UHFFFAOYSA-N 266.322 1.871 30 40 CDEB CCOC(=O)C1(O)CCN(c2ccc(C#N)cc2F)CC1 75053490 AVQOLDZYHGMYGD-UHFFFAOYSA-N 292.310 1.592 30 40 CDEB CC(=O)Oc1ccc(NC(=O)C(F)(F)F)c(C#N)c1 225782852 CRTVWQBTSPHKCP-UHFFFAOYSA-N 272.182 1.984 30 40 CDEB OCCCC/C=N/Nc1nc(Br)n[nH]1 95116190 YXEDEPIBUGDTNL-RUDMXATFSA-N 262.111 1.128 30 40 CDEB C#CCNC(=O)[C@]12CCC(=O)N1c1ccccc1S2 95946563 ADYZHYVTUZNSJB-CQSZACIVSA-N 272.329 1.365 30 40 CDEB COc1ccc(C[C@H](N)C#N)cc1Br 95096688 IQFHEPQVXZHWPG-QMMMGPOBSA-N 255.115 1.851 30 40 CDEB C=CCNc1nn(-c2ccccc2[N+](=O)[O-])nc1C(=O)O 256047859 PDBNCNBMLKQFHF-UHFFFAOYSA-N 289.251 1.472 30 40 CDEB Cc1ccc(-n2nc(C#N)c(N3CCOCC3)n2)cc1C 256047167 KVQJFEOYSBJIRW-UHFFFAOYSA-N 283.335 1.592 30 40 CDEB C=C(C)CN(CC)C(=O)[C@H]1CCCN(C(=O)N(C)C)C1 44917528 SUKHUVWGVAIJPO-ZDUSSCGKSA-N 281.400 1.805 30 40 CDEB CN(CC(C)(C)O)S(=O)(=O)Cc1cccc(C#N)c1 89761691 JYUWZQFHSFTHPE-UHFFFAOYSA-N 282.365 1.091 30 40 CDEB CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1 5296340 XLBZKYKEQZOEIZ-GFCCVEGCSA-N 291.332 1.977 30 40 CDEB N#Cc1c(-c2ccccc2)nn2c(O)cc(O)nc12 16491832 IHPYXTUCRZAKBR-UHFFFAOYSA-N 252.233 1.679 30 40 CDEB C=CCN[C@H](CC(=O)Nc1ccc(F)cc1F)C(=O)O 5258739 VGYPAXZSWOJTJP-LLVKDONJSA-N 284.262 1.522 30 40 CDEB COc1cccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)c1 103502596 CTVXXPHLGLLOCO-ZDUSSCGKSA-N 272.304 1.640 30 40 CDEB C=CCN(CC=C)C(=O)[C@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 104184091 MOOWMUNTBJBNOB-WJTVCTBASA-N 261.321 1.385 30 40 CDEB N#Cc1ccc(CN2C(=O)N[C@@]3(CCSC3)C2=O)cc1 22831660 AUGSWRSCHPFKIN-CQSZACIVSA-N 287.344 1.486 30 40 CDEB CC(=O)Nc1ccc(/C=N/NC(=S)NC(C)C)cc1 13684549 CRWNZJPEVQZDBJ-RIYZIHGNSA-N 278.381 1.851 30 40 CDEB CC(C)NC(=S)N/N=C/c1ccc(C(=O)O)cc1 6299898 LORYZZKMLDBECK-NTUHNPAUSA-N 265.338 1.591 30 40 CDEB N#Cc1cc([N+](=O)[O-])cn(C[C@H]2CC2(Cl)Cl)c1=O 14854262 DVZQPRHFSFCMHH-SSDOTTSWSA-N 288.090 1.822 30 40 CDEB CCOc1ccc(N/N=C2/C(=N)N(C)N=C2N)cc1 5959289 WSRFHJMKFCAULO-GMHBSZJHSA-N 260.301 1.048 30 40 CDEB Cc1nnc(-c2cccc(C#N)c2)n1CC(=O)N1CCCC1 96416374 MFRPMQFPSDFHRL-UHFFFAOYSA-N 295.346 1.748 30 40 CDEB COc1cccc2c1OC[C@H](Nc1nccnc1C#N)C2 78481280 AJUAJTZDLQRWKL-LLVKDONJSA-N 282.303 1.772 30 40 CDEB N#Cc1ccc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cc1 84383818 UFONSZRYJMURHT-HOTGVXAUSA-N 299.374 1.229 30 40 CDEB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 218451466 WKSJFMPALQZIIK-MELADBBJSA-N 277.345 1.468 30 40 CDEB COC(=O)c1ccc(C(=O)OC)c(-n2cccc2C#N)c1 223742539 RVLFALJLOFRNIX-UHFFFAOYSA-N 284.271 1.922 30 40 CDEB O=C(NO)c1cc([N+](=O)[O-])ccc1N1CCCC1 226289714 GLJBSLAAFFJLQH-UHFFFAOYSA-N 251.242 1.314 30 40 CDEB C#CC[C@@H](Nc1ccnc(Cc2ccccc2)n1)C(N)=O 97379196 FOZXKSIQVXKDTI-CYBMUJFWSA-N 280.331 1.357 30 40 CDEB N/C(=N/C[C@H]1CCOc2ccccc21)N1CCSCC1 97227337 FRDJTCKCZXRYFS-GFCCVEGCSA-N 291.420 1.916 30 40 CDEB COc1cccc(CCC/N=C(/N)N2CCOCC2)c1 252497305 QDGNISPKWQDHER-UHFFFAOYSA-N 277.368 1.275 30 40 CDEB CC1(C)COB(c2ccc(O)c(Br)c2)OC1 169808012 WLBFGUUIZGNOGB-UHFFFAOYSA-N 284.946 1.923 30 40 CDEB CCCN1CCC(N2CCN([C@@H](C)C#N)CC2)CC1 195559615 AIVXCCMMYANYHR-AWEZNQCLSA-N 264.417 1.390 30 40 CDEB O=C1c2ccccc2/C(=N/Nc2ccccc2)N1CO 17020903 PMUUFAKXWWRKKW-VKAVYKQESA-N 267.288 1.866 30 40 CDEB C[C@H]1C[C@@H]1C(=O)NCCC(=O)Nc1ccc(C#N)cc1 32801406 LAGAFAUQLZWIBL-GWCFXTLKSA-N 271.320 1.659 30 40 CDEB C[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)[C@H](C)CO1 35216343 JDLLDXDHKPYDDU-MNOVXSKESA-N 280.349 1.356 30 40 CDEB C=CCNc1ncnc2c1ncn2C[C@H]1CCCO1 2298048309 XLBJWHPKXZDZKB-SNVBAGLBSA-N 259.313 1.603 30 40 CDEB CCOC(=O)c1[nH]c(C)c(C(=O)OCC#N)c1C 2646986 DAINEACKSZZKCF-UHFFFAOYSA-N 250.254 1.489 30 40 CDEB CCOC(=O)C[N+]1(CC(=O)OCC)CCCCC1 1665671 HGHFOENWDUUPLN-UHFFFAOYSA-N 258.338 1.113 30 40 CDEB COc1ccc([C@@H]2N(C=O)C[C@@]34CC(=O)C=C[C@]23C4)cc1O 104132109 VPBCOANKAOMTIB-ULQDDVLXSA-N 299.326 1.819 30 40 CDEB Cc1ccn(CC(=O)NOCc2ccccc2)c(=O)c1C#N 97094687 MJMUTPDSZLLEKR-UHFFFAOYSA-N 297.314 1.276 30 40 CDEB Cc1ccc(CN(CC(=O)NCCC#N)C(C)C)o1 47630680 NITZHCRWXCBKQC-UHFFFAOYSA-N 263.341 1.828 30 40 CDEB CN(CCC#N)S(=O)(=O)N[C@@H]1CCc2ccccc21 44649038 UDVHFNCDSZNPPT-CYBMUJFWSA-N 279.365 1.354 30 40 CDEB COC[C@@H](O)CN(C)c1ccc(Cl)c(C#N)n1 76062349 WURRNTRJBARENM-QMMMGPOBSA-N 255.705 1.050 30 40 CDEB C/N=C1\S/C(=C/c2ccc(C(=O)O)cc2)C(=O)N1C 4704689 OJUONNCUFFIARB-NAXUZSFSSA-N 276.317 1.917 30 40 CDEB Cc1cc(C)nc(NNC=C2C(=O)CC(C)(C)CC2=O)n1 6939699 SXAWWUUJHILUKB-UHFFFAOYSA-N 288.351 1.852 30 40 CDEB Cn1cnn(CN(CCC#N)Cc2ccccn2)c1=S 71800026 MJKMQEVYRPTVLF-UHFFFAOYSA-N 288.380 1.719 30 40 CDEB C#CCNC(=O)c1nn(-c2ccccc2F)c(C)cc1=O 84072173 SNWPVZSAIJPWII-UHFFFAOYSA-N 285.278 1.043 30 40 CDEB C=CCN1CCN(c2ncc(Br)cn2)CC1 95356518 FTCJFISJZCACTE-UHFFFAOYSA-N 283.173 1.547 30 40 CDEB C=CCNC(=O)N1CCC[C@@H](Cc2noc(C)n2)C1 89718251 YBEHAYVIXLSJDE-NSHDSACASA-N 264.329 1.528 30 40 CDEB COc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1 28605404 GNFWIWOKPJMDBY-PXTSUWAFSA-N 286.283 1.923 30 40 CDEB COc1ccccc1CN/C(N)=N/Cc1ccnn1C 170905123 ZWJNBQIXHFSUSD-UHFFFAOYSA-N 273.340 1.033 30 40 CDEB CN(CC#CCNS(=O)(=O)C1CC1)Cc1ccccc1 85470679 IXZPVMCGSURNCQ-UHFFFAOYSA-N 292.404 1.204 30 40 CDEB N#CCSc1nnc(-c2cc3ccccn3n2)o1 46087234 CSXGOVJKAXTSJP-UHFFFAOYSA-N 257.278 2.000 30 40 CDEB CN1CCN(c2nn(-c3ccc(F)cc3)nc2C#N)CC1 256047565 NDIVDKKWGZMKLF-UHFFFAOYSA-N 286.314 1.030 30 40 CDEB C=C[C@@H](C)OC(=O)c1cccc(S(C)(=O)=O)c1 187516581 NLBITFIDVPAGIY-SECBINFHSA-N 254.307 1.821 30 40 CDEB C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@@](C)(O)[C@H]2C1 252506432 SVUDFAVZLCGQAU-NUNXZZDCSA-N 268.353 1.956 30 40 CDEB biogenic,in-vitro C#CC/N=C(\O)CN1CCN(C(=O)CC2CCCC2)CC1 29665087 WFTQASMWNMOFRD-UHFFFAOYSA-N 291.395 1.301 30 40 CDEB O=C1[C@H]2CC/C(=N/O)C[C@@H]2C(=O)N1C1CCCCC1 4828097 BCRFUBDKKLLIST-SQDMWPRVSA-N 264.325 1.934 30 40 CDEB C=CCOC(=O)c1ccc(N2CCC[C@H](C(N)=O)C2)cc1 53706778 RZSICKPLCHKPRS-ZDUSSCGKSA-N 288.347 1.731 30 40 CDEB Cc1cc(CN2CCN(c3ccc(C#N)cn3)CC2)no1 54368723 RRMCSPPTFGMAQH-UHFFFAOYSA-N 283.335 1.572 30 40 CDEB COc1cc(CN/C(N)=N/C2CC2)ccc1OC(F)F 58245919 YQPPBSVVWFUQPG-UHFFFAOYSA-N 285.294 1.863 30 40 CDEB CO[C@@H]1O[C@@H](COC(=O)Nc2ccccc2)[C@@H]2O[C@H]21 104051700 MIDAGJZJHIDIGW-NNYUYHANSA-N 265.265 1.374 30 40 CDEB C[C@@H](CN1CCCC1=O)NCc1cccc(C#N)c1 37782331 ZRXDXQHLMOGFSU-LBPRGKRZSA-N 257.337 1.659 30 40 CDEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)o1 100237196 VQRVXYPDWCZTJP-DTBQLSFQSA-N 296.326 1.975 30 40 CDEB C=CCNC(=O)Nc1ccc(CS(C)(=O)=O)cc1 58461552 ZDYIVWUPQWGYNO-UHFFFAOYSA-N 268.338 1.539 30 40 CDEB CCOC(=O)COc1c(/C=N/OC)cccc1OC 2581972 ANGQLRWHNQRAAU-RIYZIHGNSA-N 267.281 1.617 30 40 CDEB CCN(CCO)CCC(=O)Nc1ccc(C#N)c(Cl)c1 69967587 QIHSILVLDFAVBH-UHFFFAOYSA-N 295.770 1.854 30 40 CDEB N#Cc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 14908452 PYZIXYFGHTUYNJ-UHFFFAOYSA-N 290.286 1.786 30 40 CDEB N#CCC[C@H](C#N)CN1C(=O)c2ccccc2C1=O 7137314 WIKQGQNSGQYCMW-SNVBAGLBSA-N 253.261 1.726 30 40 CDEB CC(=O)c1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1 81739803 KQCNSJDWHMTQTA-ZDUSSCGKSA-N 258.277 1.254 30 40 CDEB C/N=C(\NCCCCOCc1ccccc1)NCCOC 72271813 HHFCFSCWSDIVLJ-UHFFFAOYSA-N 293.411 1.795 30 40 CDEB CC1(C)C[C@@H](NCC(=O)N[C@@](C)(C#N)C2CC2)C(C)(C)O1 97100383 VYYZICWCFDBAAP-WBMJQRKESA-N 293.411 1.731 30 40 CDEB COC[C@@H](O)CN(C)c1nc(C(F)(F)F)ccc1C#N 78834272 ZRMZLPLHARBAOZ-VIFPVBQESA-N 289.257 1.416 30 40 CDEB C=C(C)CN(CC)C(=O)Nc1cncnc1OC 95416175 LVLKYXDHGZJFEZ-UHFFFAOYSA-N 250.302 1.915 30 40 CDEB NC(=S)NN=C1c2cc(O)ccc2-c2ccc(O)cc21 73658698 UMAWEYRJMUJYAE-UHFFFAOYSA-N 285.328 1.664 30 40 CDEB C=CCNC(=O)Nc1ccccc1S(C)(=O)=O 43929628 DXGYHKIEHDUZAK-UHFFFAOYSA-N 254.311 1.398 30 40 CDEB CNC(=NC[C@H]1CCCN(C(=O)OC(C)(C)C)C1)NC 195529926 GWHMYGUYWXTBGV-LLVKDONJSA-N 284.404 1.428 30 40 CDEB C=CCN1CCN(Cc2cnn(C)c2)Cc2cccnc21 96198875 AKKJRMPOHZJIST-UHFFFAOYSA-N 283.379 1.823 30 40 CDEB CCOC(=O)[C@@H]1CC[C@@H](C#N)N1C(=O)OC(C)(C)C 96675743 PNSXUALFEXVBCM-UWVGGRQHSA-N 268.313 1.841 30 40 CDEB CO[C@@H](C/N=C(/N)N1CCOCC1)c1ccc(F)cc1 252487258 HTOYKLJHBNZRAP-ZDUSSCGKSA-N 281.331 1.160 30 40 CDEB Cc1ccc(-c2noc(Cn3cnc(C#N)n3)n2)cc1 14143849 JQAWIGLTMVLWEJ-UHFFFAOYSA-N 266.264 1.557 30 40 CDEB CC(C)CNC(=O)[C@@H](C#N)c1nccn1CC(F)(F)F 89840222 PVYZAEKYBNPEDA-VIFPVBQESA-N 288.273 1.825 30 40 CDEB O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCN(c2ccccn2)CC1 5949390 RWJDQRPOUUEVIP-UZTWTYNZSA-N 286.379 1.832 30 40 CDEB N/C(=N/O)c1cccn1Cc1ccccc1[N+](=O)[O-] 13132699 BGJRMSFFQMWARR-UHFFFAOYSA-N 260.253 1.539 30 40 CDEB Cc1n[n+](CC(=O)c2ccccc2)c(/N=C/N(C)C)s1 4276873 XNMXNITVYCIZLA-UHFFFAOYSA-N 289.384 1.843 30 40 CDEB C#CCn1ccn(-c2ccc(OC)c(Cl)c2)c(=O)c1=O 1888917904 HNVTUFPFZJFRGR-UHFFFAOYSA-N 290.706 1.294 30 40 CDEB CC/N=C(\O)NC(=O)CN(C)Cc1cccc(C#N)c1 26324631 ZKVFGQUEIMCMGY-UHFFFAOYSA-N 274.324 1.040 30 40 CDEB C=CCCC(=O)NCC1(N2CCOCC2)CCSCC1 1775976078 JAZUQLDCUSIZFN-UHFFFAOYSA-N 298.452 1.667 30 40 CDEB O=C1C(=CNCCCN2CCCC2=O)C(=O)c2ccccc21 100698329 WDACQDAJYWVMSQ-UHFFFAOYSA-N 298.342 1.552 30 40 CDEB CC[C@](C)(C#CCN1CCN(C)CC1)O[C@H]1CCCCO1 20506530 YCCZWIDPYFAPKR-DLBZAZTESA-N 294.439 1.949 30 40 CDEB Cc1cc(O)c(C(=O)/C=C/c2cnn(C)c2C)c(=O)o1 20606667 XRGGOCJEONFPDT-SNAWJCMRSA-N 274.276 1.592 30 40 CDEB C[C@H]1CN/C(=C/C(=O)c2ccc(Cl)cc2)C(=O)N1 386562 QOSJJEOQEFBITG-KIFNTFBYSA-N 264.712 1.515 30 40 CDEB C#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1 46432565 VQJVCMNRMUZROF-SECBINFHSA-N 278.258 1.067 30 40 CDEB C=C[C@H]1[C@@H]2CC=N[C@@H]1[C@H]([C@H](O)C1=c3ccccc3=NCC1)C2 100496681 MVQZXXXBHKJVLF-VRPWAGJOSA-N 294.398 1.503 30 40 CDEB COCCNC(=S)N(CCC#N)c1ccccc1 3270241 OQJGTNFUBWXLGO-UHFFFAOYSA-N 263.366 1.928 30 40 CDEB C/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C 101128167 DYMQNBLTYKJFQK-WBNXYMAISA-N 277.349 1.575 30 40 CDEB C=CCNC(=O)Cn1c(-c2ccccc2C)noc1=O 58289815 NNJLWWLQSDZLHX-UHFFFAOYSA-N 273.292 1.114 30 40 CDEB CCC[C@@]1(c2ccccc2)NC(=O)N(CC#N)C1=O 3465131 SMCGMDVOVHGTNL-AWEZNQCLSA-N 257.293 1.757 30 40 CDEB C=CCN1C(=O)C(=O)N(Cc2ccccc2Cl)C1=O 9453500 SDNVGWMIVCQJQN-UHFFFAOYSA-N 278.695 1.817 30 40 CDEB CCOC(=O)CN(C/C(O)=N/C1(C#N)CCCC1)C1CC1 49573463 PLEOXDKAPDDUSN-UHFFFAOYSA-N 293.367 1.807 30 40 CDEB COc1cc(/C=N/N2CCN(C)CC2)ccc1OCC#N 6673210 BVSCBLIBKNEMCO-SFQUDFHCSA-N 288.351 1.179 30 40 CDEB CC(C)CN1C(=O)/C(=N\NC(N)=S)c2ccccc21 5817389 SVKVSAGVSFSPIE-PTNGSMBKSA-N 276.365 1.227 30 40 CDEB COCCN(CCOC)c1ccc([N+](=O)[O-])cc1C#N 4905502 SPUDMMCAAQUDOG-UHFFFAOYSA-N 279.296 1.566 30 40 CDEB N#Cc1ccc(CCC(=O)N2CCc3ncncc3C2)cc1 96122786 MIFUEAAZVIHRTG-UHFFFAOYSA-N 292.342 1.866 30 40 CDEB C=CCNC(=O)CNC(=O)NCc1ccc2c(c1)CCC2 95991004 CGUWMQBVHHMGBE-UHFFFAOYSA-N 287.363 1.277 30 40 CDEB N#C[C@@H]1COCCN1C(=O)c1nccc2ccccc12 89873275 XVNZWTJGKDWNJR-GFCCVEGCSA-N 267.288 1.599 30 40 CDEB C=C(C)CSCC(=O)N[C@H]1CCCCNC1=O 89914068 XCFTVYNDCVLIIO-JTQLQIEISA-N 256.371 1.081 30 40 CDEB N#CC1(NC(=O)COc2ccc(C(N)=O)cc2)CCCC1 6552745 FGOWBKDRVRBDRJ-UHFFFAOYSA-N 287.319 1.117 30 40 CDEB C=CCNC(=O)Nc1ccc([S@@](C)=O)c(F)c1 80129775 MBEOETJDWVMHRE-KRWDZBQOSA-N 256.302 1.871 30 40 CDEB C=C1C[C@H](C(=O)OCC)C[C@]1(C#N)S(=O)(=O)CC 96532239 NFFSSZHPXNAZAE-CMPLNLGQSA-N 271.338 1.213 30 40 CDEB CC(C)(C#N)C(=O)Nc1ccc(S(C)(=O)=O)c(F)c1 96425407 YMVIEBPXLLKRER-UHFFFAOYSA-N 284.312 1.717 30 40 CDEB Cc1ccnc2nc(C(=O)Nc3sccc3C#N)nn12 14626751 DHFGFHOWTDHJSY-UHFFFAOYSA-N 284.304 1.618 30 40 CDEB C=C(Br)CNC(=O)c1cnc(C)cn1 49299058 IPVYLIUROHHQFS-UHFFFAOYSA-N 256.103 1.423 30 40 CDEB N#Cc1cc(NC[C@@]2(O)CCOC2)ccc1[N+](=O)[O-] 96503215 WLGRYTXMJAFAFD-LBPRGKRZSA-N 263.253 1.030 30 40 CDEB N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2N)c1 38049826 RLXRJNKCYQZFLV-CHWSQXEVSA-N 258.325 1.950 30 40 CDEB C(#CCN1CCOCC1)COCCOCc1ccccc1 20228765 OUHAKRZGJRQOPN-UHFFFAOYSA-N 289.375 1.555 30 40 CDEB CC/C(C[C@](O)(c1nccn1C)C(F)(F)F)=N\O 40556180 SZQDZJVIOHMNNT-HXBVQPGFSA-N 265.235 1.800 30 40 CDEB N#Cc1c(-c2ccccc2)nc2n(c1=O)CCS2 205741 BBELKAYISRLZDD-UHFFFAOYSA-N 255.302 1.888 30 40 CDEB COc1ccc(CC(=O)N(CC#N)CC#N)cc1OC 121754 NIEAORUOEFZNRU-UHFFFAOYSA-N 273.292 1.122 30 40 CDEB biogenic CC(=O)C1=C(O)C(=O)N(CC#N)[C@@H]1c1ccc(C)cc1 813542 CGKUGTVKYQEZEL-CYBMUJFWSA-N 270.288 1.803 30 40 CDEB COC1=CC(=O)c2cc3ccc(OC)c(N)c3nc2C1=O 1576069 YMQSAIPYFYWGMV-UHFFFAOYSA-N 284.271 1.735 30 40 CDEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc[nH]n1 23140772 DDJNRWXOBBSFHH-UHFFFAOYSA-N 287.327 1.103 30 40 CDEB Nc1ncnc(N/N=C/c2c[nH]c3ccccc23)c1[N+](=O)[O-] 5446935 FLVYKOTZDHVYEX-NGYBGAFCSA-N 297.278 1.894 30 40 CDEB N#C[C@H](NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-])c1ccc(F)cc1F 68418749 LETSGMWXWRNVAW-LSJOCFKGSA-N 281.218 1.311 30 40 CDEB C#CCOc1cc(F)ccc1N[C@@H]1CCN(C)C1=O 81159888 YJTVHUSEHFVNTC-GFCCVEGCSA-N 262.284 1.480 30 40 CDEB COCc1nsc(NC(=O)c2ccc(C#N)cc2)n1 97086430 HDVTXTVJQAOEOI-UHFFFAOYSA-N 274.305 1.808 30 40 CDEB C=C(Cl)CN1CCC(CC(=O)N2CCN(C)CC2)CC1 96483334 SRDTWXNMCXSLPY-UHFFFAOYSA-N 299.846 1.615 30 40 CDEB C=CCCS(=O)(=O)N1CCN(Cc2cccnc2)CC1 91037576 IYBIWUQORDKDQW-UHFFFAOYSA-N 295.408 1.105 30 40 CDEB O=C1Nc2ccccc2/C1=N\N1C(=O)[C@H]2C=CC=C[C@@H]2C1=O 5668368 YDORDVNVRIDEHO-UWVGGRQHSA-N 293.282 1.070 30 40 CDEB COC(=O)C[C@H]1C=C[C@@H](OC)[C@@]2(C)C(=O)C=C(C)C(=O)[C@@H]12 5757624 DEIUXVUBWRMALS-MWKWWEEBSA-N 292.331 1.471 30 40 CDEB CCOC(=O)/C(=N\Nc1ccc(F)cc1F)NC(C)=O 12338473 RMZAPKCUKFJGBJ-UHFFFAOYSA-N 285.250 1.389 30 40 CDEB COc1cc2ccnc(/C=N\NC(N)=S)c2cc1OC 16969936 VOTUEQKONNOGRR-APSNUPSMSA-N 290.348 1.419 30 40 CDEB C=CCO[C@@H]1C[C@@H]2CN(C(=O)C3CC(C)C3)CCN2C1 1565549703 ZZLGOPPLHAFQMN-NEXFUWMNSA-N 278.396 1.520 30 40 CDEB C#CCNC(=O)CN(C)Cc1ccc(F)c(F)c1 40059674 GHXFWIVHGYEWAW-UHFFFAOYSA-N 252.264 1.146 30 40 CDEB O=C(ON1C(=O)N[C@@H]2CCCC[C@H]2C1=O)c1ccccc1 1680999 UGUTUIYEHYKGKO-VXGBXAGGSA-N 288.303 1.869 30 40 CDEB CCN/C(S)=N/N=C/c1cc([N+](=O)[O-])ccc1O 1968921 RBMLXWGQAMURNK-WUXMJOGZSA-N 268.298 1.530 30 40 CDEB C=C(C)CN1C[C@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 76055423 UTVHJMIUHNLQFY-ZFWWWQNUSA-N 265.401 1.047 30 40 CDEB C[C@@H]1CN(C(=O)COc2ccccc2C#N)C[C@@H](C)O1 3280709 QFGHXDNTULSOAG-VXGBXAGGSA-N 274.320 1.573 30 40 CDEB C=CCOC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1 78756093 KPCZRPOAKOXCNN-YPMHNXCESA-N 277.324 1.059 30 40 CDEB C=C(C)COC(=O)c1sccc1-n1cnnn1 58938969 DXWHNPGHRPRHST-UHFFFAOYSA-N 250.283 1.457 30 40 CDEB N#Cc1ccccc1OCC(=O)NC(=O)NC1CCCC1 3514012 VQYUPSKTZMLVCO-UHFFFAOYSA-N 287.319 1.705 30 40 CDEB Cc1ccc(-c2ccnc3nc(/N=C/N(C)C)nn23)o1 4041423 DCDKCUDIYNPDDP-OVCLIPMQSA-N 270.296 1.914 30 40 CDEB N#Cc1cccc(S(=O)(=O)NCc2ccccn2)c1 7059590 JQVXHSCWSBRJPY-UHFFFAOYSA-N 273.317 1.432 30 40 CDEB N#Cc1ccccc1CN1CCN(C(=O)[C@H]2CCCO2)CC1 16379125 IJTTWOSPZIXYIV-MRXNPFEDSA-N 299.374 1.381 30 40 CDEB C=C(C)CN(CC)C(=O)CN1C(=O)C[C@](C)(C(C)C)C1=O 75092286 DNQPGLKCSVFKSS-MRXNPFEDSA-N 294.395 1.832 30 40 CDEB CC(C)CNC(=O)[C@H](C#N)c1nccn1CC(F)(F)F 89840223 PVYZAEKYBNPEDA-SECBINFHSA-N 288.273 1.825 30 40 CDEB N/C(S)=N\N=C/c1cc([N+](=O)[O-])ccc1Cl 33301902 WWIODQCZVWJPED-WCIBSUBMSA-N 258.690 1.827 30 40 CDEB N#CCNS(=O)(=O)c1cccc(OC(F)(F)F)c1 152457272 SXYPKUKPCPXCLZ-UHFFFAOYSA-N 280.227 1.387 30 40 CDEB N#Cc1cccc(-c2nn3c(C#N)nnc3s2)c1 41126829 MAOZGHFYZPKHLK-UHFFFAOYSA-N 252.262 1.596 30 40 CDEB CN(C)/C(N)=N/C[C@H]1CCN(C(=O)OC(C)(C)C)C1 97371826 XLLXRBCUWDDBBR-SNVBAGLBSA-N 270.377 1.120 30 40 CDEB CC(C)c1cccc(Cn2c(N)nc(C#N)c2C#N)n1 96493887 FMLLGUNSBWBEIP-UHFFFAOYSA-N 266.308 1.775 30 40 CDEB CCCCNC(=O)[C@H](C)N1C[C@@H](C)N(CC#N)[C@H](C)C1 585140809 JQTWRTYUAWODIO-MCIONIFRSA-N 280.416 1.209 30 40 CDEB O=C1c2cccc3c(S(=O)(=O)O)ccc(c23)C(=O)N1O 5214522 HGAMGTVDVKDCDT-UHFFFAOYSA-N 293.256 1.072 30 40 CDEB Nc1ccc(S(=O)(=O)N/N=C/c2ccco2)cc1 1768607 UNDAOXRINNTJJZ-MDWZMJQESA-N 265.294 1.174 30 40 CDEB C#CC(C)(C)OC(=O)[C@H]1CC(C)=CC[C@@H]1C(=O)O 1065803 AMYOAUDTVJPWAJ-QWRGUYRKSA-N 250.294 1.999 30 40 CDEB Cc1ccc[n+](CC(=O)Nc2ccc(N(C)C)cc2)c1 4858998 YHHBOLSAWFPHCN-UHFFFAOYSA-O 270.356 1.987 30 40 CDEB N#Cc1ccc(NC(=O)COC(=O)c2cccnc2)cc1 6472691 XRXWCGMQUKUZIE-UHFFFAOYSA-N 281.271 1.749 30 40 CDEB CC1=C2C(=CO[C@H](C)[C@H]2C)C(=O)[C@H](C(=O)O)C1=O 101030037 WGHFZLWVTJTRML-VISXPRAWSA-N 250.250 1.094 30 40 CDEB in-vitro N#Cc1ccc(C(=O)N2CCN(c3nccs3)CC2)cc1 12757507 BVPMBVCHMFDSCJ-UHFFFAOYSA-N 298.371 1.977 30 40 CDEB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC#N)C1=O 3464580 XGFKDYFWZHQQQG-CYBMUJFWSA-N 295.245 1.579 30 40 CDEB CO/N=C/Nc1nc2nccc(-c3ccccn3)n2n1 4041504 BLVFAVFQHORATA-UHFFFAOYSA-N 269.268 1.188 30 40 CDEB CO[C@H](C(=O)N1CCOC[C@@H]1C#N)c1ccccc1 96003843 UKVXPLJFVJSJAV-STQMWFEESA-N 260.293 1.125 30 40 CDEB Cc1ccn(CCCS(=O)(=O)C(C)C)c(=O)c1C#N 95939553 ULZJFEVESMWBMT-UHFFFAOYSA-N 282.365 1.242 30 40 CDEB Cc1nn([C@@H]2CCCN(c3cnn(C)c3)C2=O)cc1C#N 408006438 ACNCCGNWLGJUFI-CYBMUJFWSA-N 284.323 1.165 30 40 CDEB COC[C@H](O)CNc1c(C#N)cnc2c(C)cc(F)cc12 78267582 VLQUFWWZRJUDFB-GFCCVEGCSA-N 289.310 1.973 30 40 CDEB O/N=C/c1cccc(-c2nn3c(/C=N/O)nnc3s2)c1 41127182 RBDAHKPFLREJPD-BYDSPXIWSA-N 288.292 1.469 30 40 CDEB CNC(=NCCOCc1ccc(OC)cc1)NC 92848661 GCNJOHRLYSZJOF-UHFFFAOYSA-N 251.330 1.007 30 40 CDEB CC(C)Oc1cnc(B2OC(C)(C)C(C)(C)O2)cn1 198087562 YRBQYHFETBUNAZ-UHFFFAOYSA-N 264.134 1.563 30 40 CDEB in-vitro CCCn1nnnc1/N=C(\O)c1ccc([N+](=O)[O-])c(C)c1 559782 RYQYZUJGDAEAEG-UHFFFAOYSA-N 290.283 1.936 30 40 CDEB CCN(CC)c1ccc(/C=C(/C(C)=O)C(N)=O)cc1 5794875 LMZYURARAVJOGC-UVTDQMKNSA-N 260.337 1.991 30 40 CDEB NC1=C([N+](=O)[O-])[C@@H](c2ccco2)C2=C(CCCC2=O)O1 5581848 IPPVEFFEMWREPN-NSHDSACASA-N 276.248 1.805 30 40 CDEB Cc1cs/c(=N\N=C\c2cc([N+](=O)[O-])ccc2O)[nH]1 20123755 OOSURUUPZIFHJS-LFYBBSHMSA-N 278.293 1.933 30 40 CDEB CC(=O)N1CCN(c2nc(Cl)c(C#N)cc2F)CC1 40448146 IHECUHYXUSTMBQ-UHFFFAOYSA-N 282.706 1.414 30 40 CDEB CC1(C)CC(=O)C=C(N[C@H]2CCS(=O)(=O)C2)C1 102440105 NLIJRJHDIKDEKB-VIFPVBQESA-N 257.355 1.036 30 40 CDEB CCOCCCN(c1ccc(C#N)cc1)S(C)(=O)=O 76062021 DIHHPKZEJVQTOC-UHFFFAOYSA-N 282.365 1.751 30 40 CDEB CCc1nnc(S)n1/N=C/c1ccc([N+](=O)[O-])o1 6684816 IHUGAGJJFDCZRE-BJMVGYQFSA-N 267.270 1.513 30 40 CDEB C#CCNC(=O)C[C@H]1Sc2ccccc2NC1=O 22312678 PDSNDZXNVUDBAU-LLVKDONJSA-N 260.318 1.239 30 40 CDEB CCCCCCCCCNC(=O)C(=O)NCCOC 103762828 HFKSUHFUXJJXRX-UHFFFAOYSA-N 272.389 1.616 30 40 CDEB Cc1nn(CCC#N)c(N)c1I 12506151 PBEZOKOFLBWAEB-UHFFFAOYSA-N 276.081 1.292 30 40 CDEB C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1C(=O)[C@H]3O[C@]3(C)[C@H]12 102853426 IQFFYNSHANWLIR-SCFTVSGOSA-N 260.289 1.551 30 40 CDEB C=CCCC(=O)N1CCC2(CC1)CC(=O)N(CC)C2 108530540 GJCPKIOGTNZSGM-UHFFFAOYSA-N 264.369 1.814 30 40 CDEB C=CCNC(=O)[C@@H]1C(=O)N[C@]2(C)C[C@@H]1c1ccccc1O2 100622041 CUQUFBCHZVNRDZ-KFNAQCHYSA-N 286.331 1.317 30 40 CDEB C[C@H]1CCCC[C@H]1OCC(=O)/N=C1/NCCS1 78674703 JSTYPTQWELASNJ-VHSXEESVSA-N 256.371 1.801 30 40 CDEB C=CCCOCC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69928351 NDNSMSADPRJZMP-CQSZACIVSA-N 298.427 1.130 30 40 CDEB Cc1cnn(CCNCCOc2ccccc2C#N)c1 69808317 MTVMWOXKZAKPGJ-UHFFFAOYSA-N 270.336 1.732 30 40 CDEB CCn1c([C@H](C)NCC(=O)NCC#N)nc2ccccc21 97103303 SRFYKFOTAJBCKL-NSHDSACASA-N 285.351 1.347 30 40 CDEB CS(=O)(=O)c1nccn1CC#Cc1ccc(Cl)cc1 85252203 UGXUKFMTIBSOIZ-UHFFFAOYSA-N 294.763 1.992 30 40 CDEB Cn1ccnc1N1CCC(/N=C(/O)Cn2cccn2)CC1 328769908 QWMHIXPDOCCHSA-UHFFFAOYSA-N 288.355 1.242 30 40 CDEB CCOC(=O)[C@@H]1C[C@H](C)[C@@](C#N)(S(=O)(=O)CC)C1 96532268 DIVQBPDQSUGLSF-HOSYDEDBSA-N 273.354 1.293 30 40 CDEB CCOC(=O)c1nn(CCC#N)c(N)c1Br 95094682 PUSBYFTVIXTVGA-UHFFFAOYSA-N 287.117 1.318 30 40 CDEB CC[C@@H](C#N)S(=O)(=O)N[C@@H](C)COc1ccc(C)cc1 95439634 AJTDQGCBWFJDJP-JSGCOSHPSA-N 296.392 1.984 30 40 CDEB CCOC(=O)/N=C(\NC(C)=O)c1ccc([N+](=O)[O-])cc1 5716510 AKBMWAVVEOLNBC-UHFFFAOYSA-N 279.252 1.634 30 40 CDEB O=[N+]([O-])c1ccc(/C=N/NC2=CS(=O)(=O)C=C2)cc1 1592644 OTYDDSURXYVRIP-KPKJPENVSA-N 279.277 1.302 30 40 CDEB C=CCNC(=O)c1[nH]c(C)c(C(=O)OCC)c1C 9478566 AAOXYUKQHFCTQY-UHFFFAOYSA-N 250.298 1.724 30 40 CDEB CCc1ccc(N/N=C(\C#N)C(=O)N2CCN(C)CC2)cc1 25480144 NZUHHCKUFYLPNT-XDJHFCHBSA-N 299.378 1.314 30 40 CDEB C=C(C)C(=O)N1CC[C@@H]2C[C@]21C(=O)NCc1cccnc1 2056226530 TXNWODXMNWYUAM-CZUORRHYSA-N 285.347 1.265 30 40 CDEB COCCCNC(=O)[C@@H](C#N)C(=O)c1ccc(C)cc1 103502858 HCEBMQGASCBYDW-ZDUSSCGKSA-N 274.320 1.470 30 40 CDEB C=C[C@H](C)NS(=O)(=O)c1ccc(OC)c(F)c1C 97084072 SFJCLSJTLVCPAX-QMMMGPOBSA-N 273.329 1.996 30 40 CDEB C[C@@H]1CC[C@H]2O[C@@]23C(=O)[C@H]2O[C@@H]2[C@@H](C(C)(C)O)[C@]13C 104229604 ABWLHKNFYCKRCX-HLSQIMMLSA-N 266.337 1.297 30 40 CDEB CCS(=O)(=O)CC/N=C(/N)Nc1cccc(C)c1 72272580 PGVZEJBNIYMDSN-UHFFFAOYSA-N 269.370 1.156 30 40 CDEB N#CCNC(=O)CCCCCN1C(=O)c2ccccc2C1=O 2191840 AEJHCCWAXVOWDJ-UHFFFAOYSA-N 299.330 1.483 30 40 CDEB N#Cc1ccc(OCC(=O)N2CCC[C@H](C(=O)O)C2)cc1 13170623 JISZCNAWSKSOOR-LBPRGKRZSA-N 288.303 1.260 30 40 CDEB N#Cc1cc(Cl)ccc1NC(=O)COCC(=O)O 4681105 KQUXBPBJEZPUDO-UHFFFAOYSA-N 268.656 1.251 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)COc1ccc(C#N)cc1 5868287 BWFFECLRUZCOCT-HNNXBMFYSA-N 271.320 1.992 30 40 CDEB CN(C[C@@H](O)COCc1ccccc1)c1nccnc1C#N 71900397 LJTLBMMQQYCHBD-CQSZACIVSA-N 298.346 1.362 30 40 CDEB N#Cc1c(F)cccc1N1CCC(CS(N)(=O)=O)CC1 71902773 NYNXIMOWDBOEFG-UHFFFAOYSA-N 297.355 1.202 30 40 CDEB N#Cc1ccc(C(=O)N[C@H](C(N)=O)c2ccc(F)cc2)cc1 97380151 HUEBGDARXGFSIO-AWEZNQCLSA-N 297.289 1.654 30 40 CDEB C/N=C(/NC)N[C@H]1CCN(c2cc(Cl)ccc2OC)C1 95939053 YCZNFZKGCJOFNX-NSHDSACASA-N 296.802 1.722 30 40 CDEB N#Cc1ccc(CC(=O)N2CCC3(CC2)CNC(=O)C3)cc1 408250622 OZWUFPQAVINLKY-UHFFFAOYSA-N 297.358 1.229 30 40 CDEB C=CCNC(=O)c1cn(CC)c2ccccc2c1=O 408713119 KUVVOINAUNMWJP-UHFFFAOYSA-N 256.305 1.937 30 40 CDEB COc1ccc(/C=N\Nc2nc(=O)cc(C)[nH]2)cc1O 31667466 QTLSIWUYSUDJOH-AUWJEWJLSA-N 274.280 1.239 30 40 CDEB CCCCCCC[C@H](O)CCCC(=O)OC[C@H](O)CO 85808798 KCEQGTJBAICOKH-UONOGXRCSA-N 290.400 1.775 30 40 CDEB endogenous,in-man CCN(C[C@H](C)C#N)C(=O)CSc1nnnn1C1CC1 48598247 ITUZFQUOBZZJIL-SECBINFHSA-N 294.384 1.108 30 40 CDEB O=C(NCC#CCN1CCc2ccccc2C1)C1CC1 70641592 DIBUKPQTOCOETG-UHFFFAOYSA-N 268.360 1.574 30 40 CDEB C=C(C)CN(CC)C(=O)CN1C[C@@H]2CCCN2C[C@@H]1C 89960945 KJIHSWIKKQYBRX-GJZGRUSLSA-N 279.428 1.580 30 40 CDEB COCc1cc(=O)n2c([nH]c3ccccc32)c1C#N 100123382 VAWISSLBKBZMSQ-UHFFFAOYSA-N 253.261 1.799 30 40 CDEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccccn2)c(F)c1 7099903 GHYPZDQZCLBLIX-UHFFFAOYSA-N 299.261 1.888 30 40 CDEB Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2 19707916 SFPLHWJWOXRLKF-UHFFFAOYSA-N 275.352 1.907 30 40 CDEB C[C@H]1CC[C@@H]2O[C@@]23C(=O)[C@H]2O[C@@H]2[C@@H](C(C)(C)O)[C@]13C 104229619 ABWLHKNFYCKRCX-XMCJYIGKSA-N 266.337 1.297 30 40 CDEB N#CCCN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)C1=O 58418367 VIBBWLFFAJWDAH-GFCCVEGCSA-N 297.236 1.910 30 40 CDEB C=CCOc1ccc(C(=O)NOCC)cc1OC 12878464 RVIKFMCFTHKLSG-UHFFFAOYSA-N 251.282 1.941 30 40 CDEB Cc1csc(C2=C(N)N(C[C@@H]3CCCO3)CC2=O)n1 13690854 LHIZLWPSAGGMAY-VIFPVBQESA-N 279.365 1.143 30 40 CDEB CCN(CC#N)C(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 68915869 UNARPFROEXBLTJ-ZWNOBZJWSA-N 260.293 1.587 30 40 CDEB C=C(Br)Cn1c(-c2ncccn2)noc1=O 69323309 NWWUDEPCUCOMQM-UHFFFAOYSA-N 283.085 1.202 30 40 CDEB N#Cc1ccc(S(=O)(=O)Nc2ncccc2F)cn1 96496305 YCFJRPFUGVGXNS-UHFFFAOYSA-N 278.268 1.288 30 40 CDEB CC(C)CN(CC(N)=O)c1ccc([N+](=O)[O-])cc1C#N 84510988 ZTEWVGZUKFBFMM-UHFFFAOYSA-N 276.296 1.414 30 40 CDEB C#CCNC(=O)N1CC(Oc2ccccc2Cl)C1 95458426 VNAZKRUPJMWXJA-UHFFFAOYSA-N 264.712 1.746 30 40 CDEB C=C(Cl)CSC[C@H](NC(C)=O)C(=O)OC 225446832 VNLSDYQBIFNVKS-QMMMGPOBSA-N 251.735 1.150 30 40 CDEB N#C[C@@H]1CCCC[C@H]1OC(=O)C[C@H]1CCS(=O)(=O)C1 247649592 MIEISUASJIOAKR-GRYCIOLGSA-N 285.365 1.437 30 40 CDEB Cc1ccc(C#N)c(S[C@H]2CCS(=O)(=O)C2)n1 5337291 VGGADBWTISXJAA-JTQLQIEISA-N 268.363 1.541 30 40 CDEB C=C(C)[C@H]1CC(=O)[C@]2(C)[C@@H](C(=O)OCC)C(=O)O[C@@H]2C1 5707482 HGERLTUMYDBEAD-LIBKGXAOSA-N 280.320 1.653 30 40 CDEB COc1ccc(-c2n(C)c3c([n+]2[O-])CCC/C3=N\O)cc1 13116306 YCPUUGJBNZWHLM-FOWTUZBSSA-N 287.319 1.849 30 40 CDEB C#CCNC(=O)Nc1c[nH]c2ccc(C)cc2c1=O 13565932 ICOBIHPZFQVKOO-UHFFFAOYSA-N 255.277 1.591 30 40 CDEB CCOC(=O)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16932701 LVJPOPBBYFTTPI-KPKJPENVSA-N 296.239 1.854 30 40 CDEB N#Cc1c2n(c(=O)c3c(N)scc13)NC1(CCCC1)N2 5567206 URVBCYLZVMQGRD-UHFFFAOYSA-N 287.348 1.756 30 40 CDEB C=C(C)Cn1c(CCNC(=O)COC)nc2ccccc21 7343640 FEHHLVOIXCCLKW-UHFFFAOYSA-N 287.363 1.918 30 40 CDEB N#Cc1cccnc1NCCn1c(=O)oc2ccccc21 69893761 DTYZERITHXITDU-UHFFFAOYSA-N 280.287 1.973 30 40 CDEB Cc1c(C#N)c(SCCS(C)(=O)=O)nc2c1CCC2 49001910 IQTUZFBKEONZLW-UHFFFAOYSA-N 296.417 1.887 30 40 CDEB CCOc1cc(/C=N/Nc2ncnc3[nH]cnc23)ccc1O 4106437 NZFZKLXPKKVIGN-KPSZGOFPSA-N 298.306 1.903 30 40 CDEB CCN1C(=O)/C(=C/c2ccccc2OCC#N)NC1=S 409006423 JLBUPOMTBGMABK-LUAWRHEFSA-N 287.344 1.666 30 40 CDEB N#CC1(NC(=O)CSc2nnc(C3CC3)o2)CCCC1 7289536 RYSYWHXDZLZNOF-UHFFFAOYSA-N 292.364 1.992 30 40 CDEB CC[C@@H](C)S(=O)(=O)/N=C(\O)Cc1c(C)noc1C 97107197 ZTXLCTCTYBLWON-SSDOTTSWSA-N 274.342 1.919 30 40 CDEB C=CCN(CC=C)CC(=O)NC1CCC2(CC1)OCCO2 71908285 SJBSMRYWVPLHTI-UHFFFAOYSA-N 294.395 1.462 30 40 CDEB C=CCNC(=O)CSc1nc(N)c2ccsc2n1 9609843 WWVSWRDFOFOGJC-UHFFFAOYSA-N 280.378 1.668 30 40 CDEB Cc1c(CN[C@@H](C)c2nnc3n2CCCC3)cc(C#N)n1C 89536560 VLYQJNPIMQNOJW-NSHDSACASA-N 298.394 1.984 30 40 CDEB Cc1cc2nn(CC#N)c(=O)n2c(-c2ccccc2)n1 65154529 CDPQYGPZANCJPM-UHFFFAOYSA-N 265.276 1.390 30 40 CDEB C=CCS(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1 218304663 NQLPXSKQMGJEJJ-UHFFFAOYSA-N 290.724 1.763 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)CO 225655478 RDPXUKRCBHHIDC-YNEHKIRRSA-N 283.324 1.228 30 40 CDEB N#Cc1cc(C(=O)Nc2cncnc2N2CCCC2)c[nH]1 97376844 WCACLDJIHYLAOO-UHFFFAOYSA-N 282.307 1.529 30 40 CDEB CC1(C)OB(c2ccc3ncc(=O)[nH]c3c2)OC1(C)C 204752637 UMOVKKOIMKOZTH-UHFFFAOYSA-N 272.113 1.222 30 40 CDEB C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@](C)(O)[C@H]2C1 252506431 SVUDFAVZLCGQAU-CYHVGBIXSA-N 268.353 1.956 30 40 CDEB biogenic,in-vitro C=CCCC(=O)NCC1CCN([C@H]2CCOC2)CC1 618255965 LNKYFMUYVIHKCO-AWEZNQCLSA-N 266.385 1.570 30 40 CDEB COC(=O)c1cc(Cl)cc(S(=O)(=O)CC#N)c1 2298089003 RSHSYOJHNUAZEQ-UHFFFAOYSA-N 273.697 1.424 30 40 CDEB Nc1ccccc1S(=O)(=O)OCC(F)(F)F 20155254 KVCWUPOGXXFJOB-UHFFFAOYSA-N 255.217 1.536 30 40 CDEB CC/N=C(/N)N1CCN(Cc2ccc(OC)cc2)CC1 76016560 KFEJXAGDJWIDEP-UHFFFAOYSA-N 276.384 1.147 30 40 CDEB COC(=O)C(C)(C)NC(=O)CCc1ccc(C#N)cc1 32816756 VKXPXGOADCKNDW-UHFFFAOYSA-N 274.320 1.559 30 40 CDEB CC(=O)n1c(COS(C)(=O)=O)nc2ccccc21 6467617 QBLZURCAHPNDJE-UHFFFAOYSA-N 268.294 1.173 30 40 CDEB in-vitro CCN(C[C@@H](C)C#N)C(=O)c1ccc(S(C)(=O)=O)cc1 42296579 XRHNGTQCPIKTGB-NSHDSACASA-N 294.376 1.712 30 40 CDEB Cc1cc(NC(=O)CSC/C(O)=N/c2ncn[nH]2)no1 23142991 ROCWWHKQIJZAJJ-UHFFFAOYSA-N 296.312 1.061 30 40 CDEB O=c1cc(/C(O)=N/c2ncn[nH]2)c2ccccc2[nH]1 23142434 UKCHBCUWBDCJCK-UHFFFAOYSA-N 255.237 1.283 30 40 CDEB CC(C)(C)C(=O)N1CCC(=NOCC(=O)NC2CC2)CC1 54208319 XYRSVENWRRGYQB-UHFFFAOYSA-N 295.383 1.306 30 40 CDEB CC[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C[C@H](C)O 106906666 KVVWCYSAOGVUPS-YOEHRIQHSA-N 287.407 1.835 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1Sc1ncnc(N)c1N 2074928 LZGRDHBZKODSLR-UHFFFAOYSA-N 288.292 1.572 30 40 CDEB C[C@H](c1ccccn1)N1CCN(C(=O)C(C)(C)C#N)CC1 97142482 QZRFBLQIJMDBTP-CYBMUJFWSA-N 286.379 1.837 30 40 CDEB C=CCO[C@H](C)C(=O)Nc1ccc(-n2cccn2)nc1 49276368 DTGSSXUUDNNMEV-LLVKDONJSA-N 272.308 1.797 30 40 CDEB CCCC[C@@H]1C[C@](C)(/C(C)=N/NC(N)=S)OC1=O 4132554 WHJFSPQCMPZNJM-IRRDXNDKSA-N 271.386 1.708 30 40 CDEB C=C(C)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 9478502 CLXQVDUXURORDA-HNNXBMFYSA-N 269.304 1.901 30 40 CDEB N#Cc1cccc(C(=O)O)c1I 98179429 LYQYOMPRHIJZGV-UHFFFAOYSA-N 273.029 1.861 30 40 CDEB N#CCCN(CC(=O)NC(=O)Nc1ccccc1)C1CC1 75123546 WXZSINCAIRLROL-UHFFFAOYSA-N 286.335 1.713 30 40 CDEB C#CCN1CCN(CCCc2cccc(OC)c2)CC1 89945774 ZRRAEWDWTXHRDK-UHFFFAOYSA-N 272.392 1.879 30 40 CDEB CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc2c(c1)OCO2 408732102 SAHLVBIKYCBWLW-CQSZACIVSA-N 288.303 1.974 30 40 CDEB O=NC1=C2C=CC(=S(=O)(O)O)C=C2C=CC1=O 409415839 IXNUGLZGOIXAKG-UHFFFAOYSA-N 253.235 1.045 30 40 CDEB C=CCNC(=O)c1cc2ccc(OC)cc2oc1=O 33809406 OTHVJNUHVWQVON-UHFFFAOYSA-N 259.261 1.717 30 40 CDEB Cc1sc(NC(=O)CSCCO)c(C#N)c1C 35611665 TVUIIUONRYVGOR-UHFFFAOYSA-N 270.379 1.901 30 40 CDEB N#Cc1c(Cl)nsc1NC[C@H](O)COCC1CC1 78988030 WOHDLDMCKUZNTC-QMMMGPOBSA-N 287.772 1.868 30 40 CDEB N#Cc1ccc(S(=O)(=O)CCCO)cc1C(F)(F)F 195580578 JCVHYZFZNRDXMI-UHFFFAOYSA-N 293.266 1.733 30 40 CDEB C[C@@H]1CCO[C@@H]1C(=O)NCCNc1cccc(F)c1C#N 97228828 OMKWVWUHQNSLQB-YGRLFVJLSA-N 291.326 1.650 30 40 CDEB N#Cc1cc(OC(F)(F)F)ccc1S(N)(=O)=O 514281568 RCUSIVRFFDYLIV-UHFFFAOYSA-N 266.200 1.104 30 40 CDEB N/C(CS(=O)(=O)c1ccc2ccccc2c1)=N\O 95929498 DVEGNNHPKGSZHF-UHFFFAOYSA-N 264.306 1.360 30 40 CDEB CN(C)/C(N)=N/CCCc1ccnc(C(C)(C)C)n1 97371825 PHBXMUNURITDST-UHFFFAOYSA-N 263.389 1.583 30 40 CDEB COC(=O)C12CC(C=O)(CN1C(=O)OC(C)(C)C)C2 575423869 SGHKPHOLRLMPOG-UHFFFAOYSA-N 269.297 1.128 30 40 CDEB CN(C)Cc1ccccc1CNC(=O)c1cc(C#N)c[nH]1 72312156 XPQBEPBBMITHOI-UHFFFAOYSA-N 282.347 1.878 30 40 CDEB C=CCN(C)C(=O)N[C@H]1CCCC[C@H]1C(=O)NC 155530692 DQXIYBXUTVFUKQ-MNOVXSKESA-N 253.346 1.119 30 40 CDEB CNC(=O)O/N=C\c1cccc(/C=N/OC(=O)NC)c1 16982362 KIOYWXUNHNOSNB-BSHIDLADSA-N 278.268 1.066 30 40 CDEB CC(=C/c1ccccc1)/C=N/NC1=c2ccccc2=NC1=O 5502714 ZTPSJMXRTKMSCQ-MDWFKHSNSA-N 289.338 1.634 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)C3(CCCCC3)[C@]12C#N 973919 NPRBNBVEAFMMEW-OLZOCXBDSA-N 274.324 1.288 30 40 CDEB C=CC[C@H](NC(=O)Cc1ccccc1)C(=O)OCC 2048697 YCTLQJKLYIIJDN-ZDUSSCGKSA-N 261.321 1.853 30 40 CDEB C=CCNC(=O)CCC(=O)N1CCC(c2ccccc2)=N1 21876989 IHNIDIDAFJFEBC-UHFFFAOYSA-N 285.347 1.705 30 40 CDEB O=C(N/C=N\c1cccnc1)[C@@H]1COc2ccccc2O1 6816642 MGSSUFYEWTYDCT-AWEZNQCLSA-N 283.287 1.698 30 40 CDEB N#C/C(=N/Nc1ccc(Cl)c(Cl)c1)C(N)=O 578950 RECBFXVKTDYHCG-NVNXTCNLSA-N 257.080 1.770 30 40 CDEB COc1ccc(CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 26275540 PXVRVPGXLJJOSB-UHFFFAOYSA-N 295.302 1.733 30 40 CDEB Cc1ccc(S(=O)(=O)/N=C(\O)Cn2cccn2)c(C)c1 58194853 XKAUYYPUBXSKQP-UHFFFAOYSA-N 293.348 1.845 30 40 CDEB N#Cc1ccc(F)c(Cn2cccc([N+](=O)[O-])c2=O)c1 72282627 RWPPYRLTMYJSMQ-UHFFFAOYSA-N 273.223 1.816 30 40 CDEB N#Cc1c(CCCNCc2cc(F)ccc2F)n[nH]c1N 44973799 OBSVGIDOUQECOS-UHFFFAOYSA-N 291.305 1.864 30 40 CDEB NC(N)=Nc1ccc2nccnc2c1Br 29466364 WBGSURPVIDDDHF-UHFFFAOYSA-N 266.102 1.297 30 40 CDEB in-vivo COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@]2(C)O[C@@H]12 4097984 VIORQNDMAWQQCV-YDHLFZDLSA-N 288.255 1.557 30 40 CDEB biogenic,in-vitro C=CCNC(=O)CSc1nc2ccccc2c(=O)n1C 5046206 NNGZWWZBJGSFGH-UHFFFAOYSA-N 289.360 1.328 30 40 CDEB C=CCN1C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O 409142486 LOWSVZSZOZZEMQ-VQHVLOKHSA-N 289.247 1.379 30 40 CDEB N#C[C@@H]1CCC2(CN1Cc1ccccc1)OCCO2 33359470 GSRMGPHDKVTGIE-AWEZNQCLSA-N 258.321 1.918 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)CO 218354821 RSPOPSUKMHDNRD-UPJWGTAASA-N 299.779 1.743 30 40 CDEB CCn1nc(OCc2ccccc2OC)c(C#N)c1N 225830322 SSVHNAMBCODSNV-UHFFFAOYSA-N 272.308 1.944 30 40 CDEB O=C(NCC#CCN1CCCCC1)c1cccs1 75164769 GJKIOVHARVVJEW-UHFFFAOYSA-N 262.378 1.967 30 40 CDEB COCCCNC(=O)[C@@H](C#N)C(=O)c1ccc(Cl)cc1 103502782 XTJHNPUKDHUXNN-LBPRGKRZSA-N 294.738 1.815 30 40 CDEB CCOC(=O)[C@](C#N)(Cc1c[nH]c2ccccc12)NC(C)=O 5831924 SALBKJMLFPXFNF-MRXNPFEDSA-N 299.330 1.672 30 40 CDEB CC1(c2ccc(F)cc2)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 16957392 CXCPZHNDBRGVNP-BVUQATHDSA-N 271.251 1.019 30 40 CDEB CC(=O)N(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 204940778 HONKCEHSRODDCW-UHFFFAOYSA-N 289.184 1.964 30 40 CDEB CCNC(=S)N/N=C1/C(=O)Nc2ccc(CC)cc21 5341682 GROBALFKWFOZQW-UHFFFAOYSA-N 276.365 1.389 30 40 CDEB COc1ccccc1-c1c(C)nn2c(=N)c(C#N)c[nH]c12 104282952 DBQOKKFNMJVPBG-UHFFFAOYSA-N 279.303 1.998 30 40 CDEB S=C(NC[C@H]1CCCO1)N/N=C/c1cccnc1 72150 ZTCADIMUMOWYMD-OXFWXOROSA-N 264.354 1.059 30 40 CDEB CC(C)(C)c1nc(C#N)c(N2CCC(C(N)=O)CC2)o1 133036 AXLUPHFQYBGZHM-UHFFFAOYSA-N 276.340 1.545 30 40 CDEB CO[C@@H]1CC[C@@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N 1768260 RDPXBOVKKSDRCJ-WDEREUQCSA-N 256.265 1.068 30 40 CDEB CN(CCC#N)S(=O)(=O)N1CCC[C@@H]1C1CCCC1 79287066 HFWPYXYKPDNMCR-CYBMUJFWSA-N 285.413 1.731 30 40 CDEB Cc1ccc(NC(=O)NCCCc2n[nH]c(N)c2C#N)cc1 32824201 PFFOYEAGCFJQCI-UHFFFAOYSA-N 298.350 1.926 30 40 CDEB CCN(CC)CC#C[C@H](C)OC(=O)c1ccnn1C 97020117 PCSMOBJSZKQMRK-LBPRGKRZSA-N 263.341 1.311 30 40 CDEB CCOC(=O)CC(=O)CSc1nc(O)cc(C)c1C#N 8666410 WMRRNVCIDRAAMH-UHFFFAOYSA-N 294.332 1.582 30 40 CDEB CN1C[C@H](C(=O)NO)C=C2c3cccc4[nH]cc(c34)C[C@@H]21 56659708 HDSMKLNPMPPCHR-YGRLFVJLSA-N 283.331 1.543 30 40 CDEB N#Cc1ncn(CC(=O)C23CC4CC(CC(C4)C2)C3)n1 14143177 YEVWELMYQYKFKS-UHFFFAOYSA-N 270.336 1.935 30 40 CDEB C=CCn1nnnc1NCc1ccc(N(C)C)cc1 6871519 CZODDNGSCYQTJJ-UHFFFAOYSA-N 258.329 1.537 30 40 CDEB Cc1nnc2n1CCN(CCOc1ccccc1C#N)C2 71871934 QJLOWPVVRIXJBI-UHFFFAOYSA-N 283.335 1.353 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1cccc(F)c1 218584614 QUFHTXMXTIAHLC-SDDRHHMPSA-N 253.298 1.866 30 40 CDEB CNC(=O)N1CCCN(c2ccccc2C#N)CC1 46905893 IKTUVHHSDXHERF-UHFFFAOYSA-N 258.325 1.410 30 40 CDEB C=CCOc1c(C(=O)O)cc(OC)cc1[N+](=O)[O-] 225280940 FGQLSFGSIRASSW-UHFFFAOYSA-N 253.210 1.866 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)CO)cc1 225653108 GYBJZYMZHPDJAM-ILXRZTDVSA-N 293.388 1.652 30 40 CDEB C[C@H](/N=C(/O)N1CCN(C2CCC2)CC1)c1cn[nH]c1 328827817 SQQRZHCIACAEJB-NSHDSACASA-N 277.372 1.555 30 40 CDEB COC(=O)c1ccc(F)c(Cn2cnc(C#N)c2C#N)c1 97379949 KOKHCGGMASLLEQ-UHFFFAOYSA-N 284.250 1.600 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccco1 96057827 LBKSAWWKKNZJOB-OUCADQQQSA-N 277.320 1.854 30 40 CDEB CC(C)Oc1ccc(C(=O)NCC#CCN(C)C)cc1 85470514 HHNXHQXMVJADFG-UHFFFAOYSA-N 274.364 1.769 30 40 CDEB C#CCN1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1 69516756 KLJRRZFCIOGMGL-CYBMUJFWSA-N 261.300 1.655 30 40 CDEB COc1ccc(/C=N/[N+]2=C(c3ccccc3)CN=C2N)cc1 47479 AHEQQCJDUGHJMQ-RGVLZGJSSA-N 293.350 1.859 30 40 CDEB Cc1nc(/N=C(\N)Nc2ccccc2)[nH]c(=O)c1CC#N 13550136 BPMCBSMYWIDBSP-UHFFFAOYSA-N 282.307 1.203 30 40 CDEB CC1(C)OB(c2cnc(N3CC[C@@H](F)C3)nc2)OC1(C)C 169747338 ANMLCPGAXGBSQG-LLVKDONJSA-N 293.151 1.324 30 40 CDEB COc1ccc(Cl)cc1C(=O)ON1C(=O)CCC1=O 167091181 IPONATNOPICWGK-UHFFFAOYSA-N 283.667 1.569 30 40 CDEB Cc1cnc(/C=N\NC(N)=S)c2cccc(N)c12 5369584 CKVSOKYEBQAXKF-SOFYXZRVSA-N 259.338 1.293 30 40 CDEB CCOC(=O)/C(=N/N=C(N)N)c1c(C)[nH]c2ccccc12 6385533 QUIHLXUZDLNVSV-LDADJPATSA-N 287.323 1.017 30 40 CDEB N#Cc1ccnc(N2CCC(NC(=O)C3CCC3)CC2)n1 2298036517 VHPQCERDBUEGMA-UHFFFAOYSA-N 285.351 1.233 30 40 CDEB CCN/C(S)=N/N=C/c1cc([N+](=O)[O-])cc(OC)c1O 1968917 NBXVVISQSNRSEK-AWNIVKPZSA-N 298.324 1.538 30 40 CDEB CCCCS(=O)(=O)/N=C(\O)c1ccc2c(c1)OCO2 42344222 LXSPADQAUYFRFC-UHFFFAOYSA-N 285.321 1.850 30 40 CDEB C=CCN1C(=O)C(=O)N(c2ccc(OC)cc2)C1=S 2123064 OMLTXOXMJRFREO-UHFFFAOYSA-N 276.317 1.341 30 40 CDEB C#CCNC(=O)c1cc(Cl)c(OC)c(OC)c1 9376634 ZITGGFAECZVWAV-UHFFFAOYSA-N 253.685 1.720 30 40 CDEB N#CCCCCS(=O)(=O)c1ccc2c(c1)OCCO2 58431021 KZZRYVGIKRLBPQ-UHFFFAOYSA-N 281.333 1.925 30 40 CDEB N#CCN(C(=O)c1ccc(NC2CC2)nc1)C1CC1 49425836 CUVMYBYZHHIVFG-UHFFFAOYSA-N 256.309 1.784 30 40 CDEB C#CCNC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 84737850 CRKOWEDLTCVNKX-VXGBXAGGSA-N 280.368 1.819 30 40 CDEB CN1C[C@@H](C(=O)OCc2ccc(C#N)cc2F)CC1=O 95948944 NFIBNVYXXZPOAA-NSHDSACASA-N 276.267 1.219 30 40 CDEB CC[C@](C)(O)CN/C(=N/[C@@H](C)[C@@H]1CCCO1)NC1CC1 75583426 RNAQSFCIHVBHEN-WHOFXGATSA-N 283.416 1.413 30 40 CDEB N#CCn1cnc2c(cnn2-c2ccc([N+](=O)[O-])cc2)c1=O 32801736 KOOSOSJCMNMUAR-UHFFFAOYSA-N 296.246 1.014 30 40 CDEB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)COC)cc1 225652996 BMQOUGUGTFEICB-KKUMJFAQSA-N 293.388 1.916 30 40 CDEB C=CCNC(=O)c1cc([C@@H]2CCCN(C)C2)nc(C)n1 257268599 MMJSIEJISONTGX-GFCCVEGCSA-N 274.368 1.510 30 40 CDEB CC(C)(C#N)CC(=O)N1CCCc2ccc(C(N)=O)nc21 585114352 JQCAIQTYUGCCOH-UHFFFAOYSA-N 286.335 1.400 30 40 CDEB CC1(C)CC(=O)C(=CNC(=S)C(N)=S)C(=O)C1 5734406 XMTZUJHDRFPOCT-UHFFFAOYSA-N 270.379 1.032 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCc1ccccn1 4304257 OTZSVEHAVPXOFZ-UHFFFAOYSA-N 280.287 1.208 30 40 CDEB Cc1ccc(N/N=C(/C#N)C(=N)N2CCOCC2)cc1 268070 XRQORULPOMYQFG-ZMERPEMGSA-N 271.324 1.596 30 40 CDEB Cc1sc(NC(=O)CN2C(=O)CCC2=O)c(C#N)c1C 5144855 VKVBQHBGNOPHGF-UHFFFAOYSA-N 291.332 1.324 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1ccc(OC)c(OC)c1 100010446 JNIZGMZOWKGBCA-YFHOEESVSA-N 266.249 1.501 30 40 CDEB CCn1ncc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)c1C 20607905 WFLJRHGCYMHGEE-AWEZNQCLSA-N 298.350 1.825 30 40 CDEB COc1ccc(C[n+]2ccccc2C#N)cc1OC 1578099 NIAKWUUMLXAUDO-UHFFFAOYSA-N 255.297 1.911 30 40 CDEB CO[C@H]1CC[C@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N 1768262 RDPXBOVKKSDRCJ-MNOVXSKESA-N 256.265 1.068 30 40 CDEB CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O 41125105 HIJHCNVWGVUYBO-UHFFFAOYSA-N 291.284 1.327 30 40 CDEB CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](O)C[C@@]2(C)C=CC1=O 4098025 LUHMMHZLDLBAKX-DBIGVJDZSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro C#CCN1CCC(C(=O)Nc2ccccc2O)CC1 52687129 PHSNVNFQFIUJNE-UHFFFAOYSA-N 258.321 1.676 30 40 CDEB C=C(Br)CNC(=O)C(C)(C)NC(=O)OC 84139867 KHRAPWMTZFBYLW-UHFFFAOYSA-N 279.134 1.146 30 40 CDEB C[C@@H]1[C@@H](C)[S@](=O)CCN1C(=O)Nc1ccc(C#N)cc1 107353060 GHLUNECJYALVBW-HZNYWTHISA-N 291.376 1.931 30 40 CDEB Cc1ccc(S(=O)(=O)O[C@H]2CCN(C)C2)cc1 59235006 AVLKYCMLUHXGOX-NSHDSACASA-N 255.339 1.404 30 40 CDEB COC(=O)/C(O)=C1/CN(C(=O)OC(C)(C)C)CCC1=O 100274312 RDAVNXSARZPFNC-CSKARUKUSA-N 285.296 1.181 30 40 CDEB C=C(C)CN/C(N)=N/[C@H]1CCN(CC(F)(F)F)C1 72272536 BGGWNGXFJANENZ-VIFPVBQESA-N 264.295 1.103 30 40 CDEB C#CCNC(=O)NCCc1ccc(OC)c(OC)c1 48314196 BWDDMIUSFIGYAA-UHFFFAOYSA-N 262.309 1.179 30 40 CDEB Cc1nc(CN2CCCN(c3ccc(C#N)cn3)CC2)no1 69696569 QIPKPLYDYJHAIB-UHFFFAOYSA-N 298.350 1.357 30 40 CDEB COc1ccc(C#N)cc1NC(=O)NC1CCN(C)CC1 64743613 SKYXJDZFQULNFM-UHFFFAOYSA-N 288.351 1.783 30 40 CDEB C[C@H](NC(=O)CC1CCCC1)C(=O)N(C)C[C@@H](C)C#N 65516743 OLTSCMVCTNXBGI-RYUDHWBXSA-N 279.384 1.689 30 40 CDEB N#Cc1ccc(NCCN2CCCS2(=O)=O)c(F)c1 65608998 DJDPTPGJLASPLG-UHFFFAOYSA-N 283.328 1.145 30 40 CDEB CCN1CCN2c3ccccc3CC(C#N)(C#N)[C@@H]2C1 26841678 YYRGLYOMKYXHDZ-HNNXBMFYSA-N 266.348 1.787 30 40 CDEB N#Cc1ccsc1NC(=O)c1cccc(-n2cnnn2)c1 7061672 PLKRAKSWVGDJBK-UHFFFAOYSA-N 296.315 1.848 30 40 CDEB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 15615253 JICCIRQHQUMGFB-AWEZNQCLSA-N 286.331 1.974 30 40 CDEB N#CCNC(=O)CCc1nc(-c2cccs2)no1 71850339 BXDZTKMOJPIYJD-UHFFFAOYSA-N 262.294 1.370 30 40 CDEB Cc1ccc(C(=O)N[C@H](C#N)c2ccccc2F)c(=O)[nH]1 71889071 PJSAKTSPGLRASY-CYBMUJFWSA-N 285.278 1.817 30 40 CDEB CN1C(=O)/C(=C/c2ccccc2OCC#N)N(C)C1=S 409040085 SLIXLKWDXCAGSJ-LUAWRHEFSA-N 287.344 1.619 30 40 CDEB CNC(=S)NCCNc1nc2ccc(C)cc2cc1C#N 35313086 GMDDMFYBBKBKQF-UHFFFAOYSA-N 299.403 1.921 30 40 CDEB C[C@@H]1C[C@@H](C)CN(C2=NC(=O)[C@H](C#N)C3(CCCC3)N2)C1 37065726 GFBUCFKEKZWDOF-UPJWGTAASA-N 288.395 1.903 30 40 CDEB C=CCO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 83291776 WGBNSEZZQPQYHR-BDAKNGLRSA-N 259.302 1.555 30 40 CDEB CC1CCN(c2ccc(C(=O)NO)cc2[N+](=O)[O-])CC1 226289668 ZRTAPZCPQOBVRO-UHFFFAOYSA-N 279.296 1.950 30 40 CDEB CC[C@@H](/C(=N/O)c1cccc(N)c1)S(C)(=O)=O 96524565 XLUICEMFVRSSIG-GYXQTMOZSA-N 256.327 1.270 30 40 CDEB N#Cc1cn(C[C@H]2CCCO2)cc(Br)c1=O 96510541 ZGAXXQKZWDACJX-SECBINFHSA-N 283.125 1.661 30 40 CDEB Cc1nn(C)c(C)c1CCN=C(N(C)C)N(C)C 252494858 OGSNAMYJAYJHRH-UHFFFAOYSA-N 251.378 1.059 30 40 CDEB CCOC(=O)[C@H]1CCCN(c2nccnc2C#N)C1 54378921 DFMQCPTWGBWVDW-JTQLQIEISA-N 260.297 1.128 30 40 CDEB O=C(O)CCCCCCCCC(=O)ON1C(=O)CCC1=O 115614894 SHFFGFYVCNSAPR-UHFFFAOYSA-N 299.323 1.799 30 40 CDEB CCOC(=O)C/C(N)=N\Nc1ccccc1[N+](=O)[O-] 13466704 JFGIXEBAZZOZHI-UHFFFAOYSA-N 266.257 1.232 30 40 CDEB N#Cc1cc2ccccc2nc1N1CC(n2nccn2)C1 1889149565 XMBKYAJIZREVDZ-UHFFFAOYSA-N 276.303 1.759 30 40 CDEB C[C@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4467234 ZZCWZTUTWMUMIA-MHWZDGSBSA-N 270.292 1.843 30 40 CDEB Cc1ccc(C)c(-n2ccn(CC#N)c(=O)c2=O)c1 4569936 LSNYIMNVEZOAAY-UHFFFAOYSA-N 255.277 1.140 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1c(OC)cccc1OC 100966038 QHKLWRLYYMKAKC-CLFYSBASSA-N 266.249 1.501 30 40 CDEB COc1ccc(C(=O)/C=C(\O)C(=O)O)c(OC)c1 106679721 DQQYXONEQJKBBB-POHAHGRESA-N 252.222 1.413 30 40 CDEB Cc1cc(C)n(/N=C/c2ccc([N+](=O)[O-])o2)c(=O)c1C#N 116432 VBLALWAAIILXCK-VIZOYTHASA-N 286.247 1.720 30 40 CDEB O=S(=O)(Cc1ccon1)/N=C(\O)c1ccsc1 78976572 CBEYLMXICHBQCB-UHFFFAOYSA-N 272.307 1.571 30 40 CDEB CC(C)OC(=O)c1sc2nc(N)c(C#N)cc2c1N 21601431 DKKJQHNQLMJOAZ-UHFFFAOYSA-N 276.321 1.898 30 40 CDEB CCN/C(=N/C1CC1)NCCCOCc1ccco1 72271928 BHTVIRGISDNMBF-UHFFFAOYSA-N 265.357 1.904 30 40 CDEB COC(=O)C1=C(C)N/C(=C\c2ccccc2C(=O)O)C1=O 58885543 JUPBZURIXROLSG-XFFZJAGNSA-N 287.271 1.345 30 40 CDEB CC1(C)C(c2ccco2)=[N+]([O-])[C@]2(CCCCC2=O)N1O 1803332 NAURTZHMEYTTKR-CQSZACIVSA-N 278.308 1.902 30 40 CDEB CNS(=O)(=O)CCCSc1nc(C)cc(C)c1C#N 58429152 BLUMWKOMEQBRDW-UHFFFAOYSA-N 299.421 1.602 30 40 CDEB CCc1nnc(N/N=C/c2c(C)[nH]c3ccccc23)n1N 4199259 PWMRKMFRVDYSSN-LZYBPNLTSA-N 283.339 1.790 30 40 CDEB CN1C[C@H](C(=O)N[C@@H](C#N)c2ccc(F)cc2F)CC1=O 68419266 IPYHCJZCIRRXDL-PELKAZGASA-N 293.273 1.124 30 40 CDEB Cc1nc(C(=O)OC[C@@H]2CCCCO2)ccc1C#N 71878506 FCZKTFKNMTVEEX-LBPRGKRZSA-N 260.293 1.988 30 40 CDEB CS[C@H]1C(C(=O)c2ccco2)=C(CC(=O)O)C(=O)N1C 62716206 WJVDNLFRXVKWSX-ZDUSSCGKSA-N 295.316 1.395 30 40 CDEB C=CCNC(=O)[C@@H](C)Oc1nn(C)c2ccccc12 227154074 PNGNAOPBJTUCIS-SNVBAGLBSA-N 259.309 1.643 30 40 CDEB N#C[C@@H]1C(=O)NC(=S)[C@@H](C(N)=S)[C@H]1c1ccccc1 238923597 PABMVGMUHVRABR-LPEHRKFASA-N 289.385 1.269 30 40 CDEB CCc1ccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)cc1 256045961 BZBZBYSOYIJXDF-UHFFFAOYSA-N 296.378 1.453 30 40 CDEB C=CCOC(=O)N[C@H](CCC(=O)OCC)C(=O)OCC 5574718 FUGIZZRJQRSOEV-SNVBAGLBSA-N 287.312 1.174 30 40 CDEB N#Cc1c(N)nc2nc(O)[nH]c(=O)c2c1-c1ccccc1F 14001431 SFGPFVMZKPPZPZ-UHFFFAOYSA-N 297.249 1.284 30 40 CDEB CCCc1noc(Cn2c(C)nc(C#N)c2C#N)n1 155278964 WVJFZECDBZIYEV-UHFFFAOYSA-N 256.269 1.319 30 40 CDEB C=CCN1CCC[C@@]12CCCN(C(=O)CC1(O)CCC1)C2 1565554289 NAIQCKOYNXTDLN-MRXNPFEDSA-N 292.423 1.935 30 40 CDEB COc1ccc2c(c1)OC[C@@H](/C(O)=N/S(C)(=O)=O)C2 50204726 KVNYFBZRBCWCOW-VIFPVBQESA-N 285.321 1.162 30 40 CDEB C/C(N[C@@H]1CSC[C@@H]1O)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 100748952 PQVBWGZQKVVXDJ-WZGHQULWSA-N 267.394 1.571 30 40 CDEB biogenic COc1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC 313098 OBWSRZDDLUPYPP-CQSZACIVSA-N 290.319 1.921 30 40 CDEB CCCn1nc2c(cc1=O)CN(c1ccc(C#N)cn1)CC2 76064299 IENZIJVBDZYBAX-UHFFFAOYSA-N 295.346 1.483 30 40 CDEB C=C(Br)CN1C(=O)N[C@](C)(c2ccco2)C1=O 69627443 WINQJQGXFNJYJZ-LLVKDONJSA-N 299.124 1.955 30 40 CDEB CC[C@H]1CN(CC(=O)Nc2sccc2C#N)CCO1 27115121 ZJNPIGXAAWVRDK-NSHDSACASA-N 279.365 1.669 30 40 CDEB O=[N+]([O-])c1ccc(/C=N/CCCN2CCOCC2)cc1 2066802 IUHAQRQMOWXCII-NTCAYCPXSA-N 277.324 1.736 30 40 CDEB CC[C@H](C)/N=C(/N)NC[C@H]1CCN(CC(F)(F)F)C1 58329462 RWROXPUIWDXNGZ-VHSXEESVSA-N 280.338 1.573 30 40 CDEB CCc1nnc2n1C[C@H](CNc1ccc(C#N)cn1)CC2 69871369 MGLUAEXABJTZFF-LBPRGKRZSA-N 282.351 1.782 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)N(CC#N)CC#N 65624530 WSMPBRLKJILJDK-NSHDSACASA-N 268.276 1.201 30 40 CDEB C[C@@H](NC(=O)C#Cc1ccccc1)C(=O)NC1CCCC1 81588294 CKHCFZQTQRFZJU-CYBMUJFWSA-N 284.359 1.602 30 40 CDEB Cc1ccc(/C=C/S(=O)(=O)N2CCOC[C@@H]2C#N)cc1 96428501 IOKGIAWUMGUMQD-MRZGDXHCSA-N 292.360 1.520 30 40 CDEB C#C[C@H](C)OC(=O)c1ccc(N2CCNC2=O)cc1 71921494 RAJWJYYHTGAUKC-JTQLQIEISA-N 258.277 1.395 30 40 CDEB C=CCCOC(=O)[C@H](C)NC(=O)c1cccs1 84098970 XHUFMQQYVIZQIM-VIFPVBQESA-N 253.323 1.986 30 40 CDEB N#C[C@@]1(N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 218033626 KOBXVIGDKABEQS-JYJNAYRXSA-N 298.367 1.847 30 40 CDEB CN(C)/C=N/N=C1\CC(C)(C)Cc2n[nH]c(=O)cc21 33246157 DFNHZIJIMLIUNJ-UYSZGSBFSA-N 261.329 1.036 30 40 CDEB C=CCNC(=O)COc1nn(-c2ccccc2)cc1C 226852518 OJZPNSLOYGHIJD-UHFFFAOYSA-N 271.320 1.862 30 40 CDEB C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)C2(C#N)CCCCC2)CC1=O 81375556 QYSRHHXLVLGFEL-UPJWGTAASA-N 289.379 1.586 30 40 CDEB N#CCCCS(=O)(=O)/N=C(\O)Cc1cccs1 96493325 WBYLATKPCJXIFC-UHFFFAOYSA-N 272.351 1.881 30 40 CDEB O=C([C@H]1CCCN(C[C@H]2CO2)C1)N1CCCCC1 252486938 PDGPTTPQFVCBMQ-STQMWFEESA-N 252.358 1.110 30 40 CDEB C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)O[C@@]13CC[C@@](C)(O)[C@@H]23 299817555 IFWNFKWDSMXFLK-ISRNLREGSA-N 264.321 1.567 30 40 CDEB biogenic,in-vitro C=CCNC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1 58197884 SGUJIGAYAOEHHR-UHFFFAOYSA-N 291.370 1.883 30 40 CDEB C[C@H]1CN(C(=O)CN(CCC#N)CC2CC2)C[C@H](C)O1 96448409 PBHVDVYAAUONKX-STQMWFEESA-N 279.384 1.248 30 40 CDEB Cc1cc(C)n(/N=C2/C(=O)Nc3ccccc32)c(=O)c1C#N 116629 AIUIALDKKDLBQQ-UHFFFAOYSA-N 292.298 1.541 30 40 CDEB O=C1CCCC2=C1[C@H](c1ccccc1)n1nnnc1N2 12349134 IJCWIQZKOBFACS-ZDUSSCGKSA-N 267.292 1.695 30 40 CDEB C[C@@H](Sc1nnnn1C)C(=O)Nc1ccc(C#N)cc1 4807730 MCNROJLYTJRCFV-MRVPVSSYSA-N 288.336 1.201 30 40 CDEB Cc1ccsc1/C=N/N=c1\[nH]cnc2[nH]cnc12 3894802 SZNUIMCWDDSBDB-AYSLTRBKSA-N 258.310 1.591 30 40 CDEB CCC/C=N\NS(=O)(=O)c1ccc(NC(C)=O)cc1 4683664 ROARPADMJCBOFF-LCYFTJDESA-N 283.353 1.709 30 40 CDEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 104393894 MPXUNTJELIQSTO-BWUMFFRYSA-N 270.288 1.729 30 40 CDEB N#Cc1cnc2c3cc4c(nc3nn2c1N)CCCC4 533550 PCJNIYREAZYIDF-UHFFFAOYSA-N 264.292 1.610 30 40 CDEB Cc1cc(NC(=O)[C@H](C#N)Cc2cnn(C)c2C)no1 61719326 FZQFACMUHRXIKX-JTQLQIEISA-N 273.296 1.346 30 40 CDEB C=CCO[C@H](C)C(=O)NCCOc1ccc(F)cc1 58406359 LMCJSPJJHAYXQJ-LLVKDONJSA-N 267.300 1.912 30 40 CDEB C[C@@H]1Cc2ccccc2N1CCC(=O)N(CC#N)CC#N 58414752 NWUQQQKXKUFXGN-CYBMUJFWSA-N 282.347 1.703 30 40 CDEB CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C(CO)[C@]2(O)CO 39172751 XDCICCSDIUXWSU-AEGPPILISA-N 268.353 1.044 30 40 CDEB biogenic N#Cc1nn(-c2ccc(Cl)cc2)nc1N1CCOCC1 8694303 WXVYJTUGWAEGDP-UHFFFAOYSA-N 289.726 1.629 30 40 CDEB CN(/N=C/C=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1 16956929 GNXGOBYWEKNAMW-FYGXEABWSA-N 284.319 1.209 30 40 CDEB Cc1cccc(CNC(=O)Cn2ccc(C)c(C#N)c2=O)c1 97114931 KLOJHIIUWMDSOP-UHFFFAOYSA-N 295.342 1.653 30 40 CDEB COC(=O)c1ccc(=O)n(Cc2cccc(C#N)c2)c1C 95983270 UONUAPGZRZWHKD-UHFFFAOYSA-N 282.299 1.863 30 40 CDEB CC(C)(C(=O)N1CCN(CC#N)CC1)c1cccc(F)c1 73099504 LLMCBDPOVKPJED-UHFFFAOYSA-N 289.354 1.771 30 40 CDEB COC[C@@H](C)Oc1c(N)cc(C#N)n1C[C@@H]1CCCO1 225877190 FFESMGHYNSSJNG-PWSUYJOCSA-N 279.340 1.535 30 40 CDEB Cc1nn(C)c(C)c1OCC(=O)N(C)c1ncccc1C#N 195559448 CDIRMZLKAMTUNT-UHFFFAOYSA-N 299.334 1.345 30 40 CDEB CCN(CC)c1c(N)cc(C#N)n1C[C@@H]1CCCO1 225864041 LFOMLCHSWDHZNP-LBPRGKRZSA-N 262.357 1.967 30 40 CDEB C=C1C[C@@H](C(=O)OCC)C[C@@]1(C#N)S(=O)(=O)CC 96532240 NFFSSZHPXNAZAE-PWSUYJOCSA-N 271.338 1.213 30 40 CDEB C[C@H](C#N)N1CCN(C(=O)OCc2ccccc2)CC1 182226577 XPOXAPYWYNKKEO-CYBMUJFWSA-N 273.336 1.853 30 40 CDEB N#CCc1cccc(C(=O)N2CCC[C@@H]2CC(=O)O)c1 262851447 DEGJDZQTKPIFRU-CYBMUJFWSA-N 272.304 1.832 30 40 CDEB CC(=O)/C(=C/Nc1ncccn1)C(=O)C(F)(F)F 100068255 NVQGPWRCFQGUPK-ALCCZGGFSA-N 259.187 1.493 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)CC[C@@](C)(O)[C@H]3C[C@@H]12 13321120 PHYFACKULSRHQU-FIPALRBNSA-N 266.337 1.406 30 40 CDEB CCOC(=O)C/C(=N\Nc1ccncc1[N+](=O)[O-])OCC 16681948 ADXDHVNZOJJYMA-RVDMUPIBSA-N 296.283 1.705 30 40 CDEB C#CCNC(=O)CNC(=O)/C(C)=C\c1ccc(F)cc1 97011979 RNUNNWLWGMUILG-LUAWRHEFSA-N 274.295 1.095 30 40 CDEB Nc1nonc1NC1=CC(=O)C[C@H](c2ccco2)C1 100028642 SHPIHFIWTMPGRJ-SSDOTTSWSA-N 260.253 1.687 30 40 CDEB N#CCCSc1nnc(SCC(N)=O)s1 22533871 OOQUKLGKYIVZSB-UHFFFAOYSA-N 260.369 1.121 30 40 CDEB Cc1cc(CN2CCN(c3ccc(C#N)cn3)CC2)on1 54369405 JAWVXVWWRBJKHR-UHFFFAOYSA-N 283.335 1.572 30 40 CDEB CNC(=S)N/N=C\C(C)=N\Nc1ccc([N+](=O)[O-])cc1 104192038 GCFPKZRGFCISLS-MFUUIURDSA-N 294.340 1.462 30 40 CDEB Cc1cc(Br)ccc1/C(O)=N/C1=NC(=O)CN1 56214346 YRFNAZUPWXJAAT-UHFFFAOYSA-N 296.124 1.548 30 40 CDEB N#CCN(CC#N)C(=O)Cc1c(F)cccc1Cl 57683983 QXDSXKCAKQRFBP-UHFFFAOYSA-N 265.675 1.897 30 40 CDEB C=CCOC[C@@H]1CN([C@H]2CCOC2)Cc2ccnn2C1 107210703 CMTAPZIWXWOEBR-HIFRSBDPSA-N 277.368 1.306 30 40 CDEB CC(C)N(CCC#N)C(=O)c1ccc(CNC(N)=O)cc1 58162919 AGHVBTOBPIACEA-UHFFFAOYSA-N 288.351 1.619 30 40 CDEB CCOC(=O)[C@@H]1CCCN(c2ccc(N)cc2C#N)C1 408712775 PYEXVQIAOFEBOB-LLVKDONJSA-N 273.336 1.920 30 40 CDEB N/C(Cn1cncn1)=N/OC(=O)c1ccc(Cl)cc1 18099627 DBGSEGZBLBIVBH-UHFFFAOYSA-N 279.687 1.061 30 40 CDEB CCOCCCN/C(N)=N/C[C@@H](C)N1CCC(C)CC1 69840967 NUWASPYWACYPQS-CQSZACIVSA-N 284.448 1.438 30 40 CDEB C/C(=N\Nc1cccc(C(=O)O)c1)c1cnn(C)c1 96291621 WHXYNSJHFIOSSF-OQLLNIDSSA-N 258.281 1.954 30 40 CDEB N#Cc1ccc(OC2CN(C(=O)c3cnccn3)C2)cc1 97141956 YRCKZFOSEZPWPG-UHFFFAOYSA-N 280.287 1.252 30 40 CDEB CC[C@H](C(N)=O)n1c(C)nnc1-c1cccc(C#N)c1 97141642 YGVJIIQNHWYAST-GFCCVEGCSA-N 269.308 1.562 30 40 CDEB CCc1n[nH]c([C@H]2CN(C[C@H](C#N)CCC#N)CCO2)n1 83830100 GJXPTXNZHGRGHN-NWDGAFQWSA-N 288.355 1.184 30 40 CDEB C=CCCC(=O)Nc1ccc(S(C)(=O)=O)cc1 72080250 QFOAJJGPWCVZCX-UHFFFAOYSA-N 253.323 1.995 30 40 CDEB C#Cc1ccc(C(=O)NC[C@@H]2CCCCCN2C[C@H](C)CC)nc1 97324573 BPCZRNPSWGLVKO-GLFGPFBSSA-N 327.472 3.083 30 40 CDEB COC(=O)c1ccc(Cn2c(N)nc(C#N)c2C#N)c(F)c1 95463593 RUQQIMAWWBPJNS-UHFFFAOYSA-N 299.265 1.183 30 40 CDEB CCN(CC)C(=O)[C@H](C#N)c1cc(Cl)ncn1 225828776 QUYOBLFQESPFCR-MRVPVSSYSA-N 252.705 1.606 30 40 CDEB Cc1cccc(NS(=O)(=O)/N=C/N(C)C)c1C 223812991 KUCRKDQGOFJWGQ-XYOKQWHBSA-N 255.343 1.550 30 40 CDEB Cc1cnn(-c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)c1 198088790 WDTQFZDMALTOFX-UHFFFAOYSA-N 285.156 1.875 30 40 CDEB Cn1cc(C#N)cc1-c1nc(C[C@H]2CCCO2)no1 95409191 VSMFPOKRBAWAAA-SNVBAGLBSA-N 258.281 1.668 30 40 CDEB N#Cc1ccncc1OC1CN(CC(F)(F)F)C1 1889061967 QCTXBRPFPZORDQ-UHFFFAOYSA-N 257.215 1.579 30 40 CDEB CC[C@H](C)[C@@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 16610139 VZRIGTXURHQRMG-LXZKKBNFSA-N 289.375 1.878 30 40 CDEB C[C@H]1CCC[C@@H](C(=O)OCC[N+](C)(C)C)[N+]1(C)C 1999354 ZRPJBDLMSFSJJW-STQMWFEESA-N 258.406 1.253 30 40 CDEB in-man COc1ccc(/C=C2/OC(=O)C(C(C)=O)=C2O)cc1 5385682 GFSYFTDRFLFLHW-YRNVUSSQSA-N 260.245 1.994 30 40 CDEB CNC(=S)N/N=C/c1cc(OC)c(OC)cc1OC 3253383 WJDWDTYDKRAPCO-VGOFMYFVSA-N 283.353 1.140 30 40 CDEB CN(Cc1ccc(C#N)cc1)C(=O)c1ccn(C)c(=O)c1 32618392 DHZAVIAGYYAZRC-UHFFFAOYSA-N 281.315 1.529 30 40 CDEB CC[C@@](C)(C#N)NC(=O)[C@H]1COc2ccccc2O1 40358278 IIBOFTFDEWIZSU-OCCSQVGLSA-N 260.293 1.635 30 40 CDEB N#Cc1cccn1-c1cc(C(=O)O)cc(C(=O)O)c1 147929989 MZOOLURYPOPVFZ-UHFFFAOYSA-N 256.217 1.745 30 40 CDEB Cc1ccc(C(=O)C[C@H](C(=O)O)[n+]2cc[nH]c2)cc1 6199271 CCRABWFPDVZZEN-GFCCVEGCSA-O 259.285 1.509 30 40 CDEB N#Cc1cc(N)ccc1NCCCN1CCOCC1 20135027 XZEZYMMEWXQUEB-UHFFFAOYSA-N 260.341 1.275 30 40 CDEB C[C@@H](NC(=O)c1ccc(=O)[nH]c1)c1ccc(C#N)cc1 37493088 YATQTHRXYXLWDH-SNVBAGLBSA-N 267.288 1.738 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)[C@H]3O[C@]3(C)[C@@H]12 102853422 IQFFYNSHANWLIR-NQRSEGCXSA-N 260.289 1.551 30 40 CDEB Cc1ccc(-n2c(/N=C/N(C)C)cc(=O)n(C)c2=O)cc1 102826922 YNQQENAVLBHHDH-MHWRWJLKSA-N 286.335 1.066 30 40 CDEB CC[C@@H](C)/N=C(/N)NCC(C)(C)N1CCCCC1 58326860 QGYYFUJEQGTNGP-GFCCVEGCSA-N 254.422 1.954 30 40 CDEB C[C@@]1(CCc2ccccc2)NC(=O)N(CC#N)C1=O 4288728 CDYYUSMXGPTQMB-AWEZNQCLSA-N 257.293 1.453 30 40 CDEB N#Cc1cccc(OCCNC2(CO)CCOCC2)c1 65565770 OEINUCASUVOPSV-UHFFFAOYSA-N 276.336 1.068 30 40 CDEB N#Cc1ncc(C(F)(F)F)cc1Sc1n[nH]c(N)n1 6547946 BVJIGTQGJXKDJT-UHFFFAOYSA-N 286.242 1.824 30 40 CDEB CC[C@@H](C)N(C)CCNC(=O)COc1ccc(C#N)cc1 66137388 WHRVKCLTHJRIIT-CYBMUJFWSA-N 289.379 1.784 30 40 CDEB CCOCC(=O)N[C@H](C#N)c1cnn(-c2ccccc2)c1 68399151 JFZDUYXOAZRSSL-CQSZACIVSA-N 284.319 1.590 30 40 CDEB N#Cc1nc(-c2cccnc2)oc1N1CCNCC1 19702784 QRDWLUYLFHKIBG-UHFFFAOYSA-N 255.281 1.018 30 40 CDEB C=CCNc1nnc(SCC(=O)NC(=O)OC)s1 9602314 KHFBGDRZESFUBB-UHFFFAOYSA-N 288.354 1.111 30 40 CDEB C#CCOc1ccc(N(C)C(=O)c2cc(C(N)=O)c[nH]2)cc1 89365305 ZHFNSZMDBRUKDQ-UHFFFAOYSA-N 297.314 1.402 30 40 CDEB Cc1nnc(SCC(=O)NC2(C#N)CCCCC2)n1C 7234921 KOZAUNYLTGWVEL-UHFFFAOYSA-N 293.396 1.558 30 40 CDEB CCN(CC)[C@H]1CS(=O)(=O)OC2=C1CSCC2 31750909 XQRBVJVOMHNHTR-JTQLQIEISA-N 277.411 1.448 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C#N 218414293 KOILCMMVQXPUNI-WOPDTQHZSA-N 284.768 1.462 30 40 CDEB N#Cc1ccc(CNCCc2cccc(C(N)=O)c2)cc1 78553619 RBXSFCWSZOOAHR-UHFFFAOYSA-N 279.343 1.989 30 40 CDEB C=CC[C@@H](C)NC(=O)N1CCCN(C(=O)C2CC2)CC1 195571901 UDCQPVNSJZVVBK-GFCCVEGCSA-N 279.384 1.605 30 40 CDEB C[C@H]1CN([C@H](C)C(=O)Nc2cccc(C#N)c2)C[C@H](C)O1 195547059 ACTAZYQDBWVAMB-RWMBFGLXSA-N 287.363 1.994 30 40 CDEB N#CCN1CCC[C@@]2(C[C@@H](Oc3cccnc3)CO2)C1 96073644 FWDOELACOYYOFV-HUUCEWRRSA-N 273.336 1.607 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)C(=O)O)cc1 242495335 GBHQJIHZKYEXJH-YRGRVCCFSA-N 293.344 1.354 30 40 CDEB N#CCCN(C[C@H]1CCOC1)C(=O)c1c(O)cccc1F 252496867 PTFJLBPBGFZOHR-LLVKDONJSA-N 292.310 1.924 30 40 CDEB COCCN1CCN(Cc2ccc(F)cc2C#N)C[C@H]1C 69951083 ZGZGFCFBPSTJCT-CYBMUJFWSA-N 291.370 1.850 30 40 CDEB O=C1Nc2ccccc2[C@@]1(O)[C@@H]1CCCC/C1=N\O 13409580 OJIYDUKNRZAATI-NDJXVFTJSA-N 260.293 1.847 30 40 CDEB CCOc1cc(/C=N/NC(N)=S)ccc1OC(C)=O 13747109 FAMHVVSMZRZZRC-VGOFMYFVSA-N 281.337 1.178 30 40 CDEB COc1cnc(N/N=C/c2ccc([N+](=O)[O-])o2)nc1 5671305 MDNWXMHOVKYSGE-AWNIVKPZSA-N 263.213 1.432 30 40 CDEB C=CC/N=C(/NCCCCCOC)N[C@H](C)COC 78808864 FHPQWMGEZQVCHT-CYBMUJFWSA-N 271.405 1.559 30 40 CDEB Cc1c(C#N)c(S[C@H](C)C(N)=O)nc2c1CCC2 22122261 NQMQNLKPHMDACU-MRVPVSSYSA-N 261.350 1.716 30 40 CDEB CC(C)OCCCNS(=O)(=O)c1cccc(C#N)c1 22307663 YTGARCIYNKJMTE-UHFFFAOYSA-N 282.365 1.652 30 40 CDEB CCOC(=O)NC(=O)/C(C#N)=N/Nc1c(F)cccc1F 3105081 LKZDIDNNNCCLAJ-RQZCQDPDSA-N 296.233 1.529 30 40 CDEB C=CCn1ccn(-c2cc(C)ccc2OC)c(=O)c1=O 22726125 USSYNFMXWTWQMN-UHFFFAOYSA-N 272.304 1.502 30 40 CDEB N#Cc1ccc(OCC(=O)NCc2ccco2)cc1 3223210 WJRGNNMWVOCJPO-UHFFFAOYSA-N 256.261 1.846 30 40 CDEB CCCC(=O)C1=C(N(C)C)CC(C)(C)[C@H](C(=O)OC)C1=O 1815415 SMGOYTSDSNUSKH-ZDUSSCGKSA-N 295.379 1.960 30 40 CDEB COC(=O)CN1CCC(Oc2ccc(C#N)cc2)CC1 69520289 SSDRXIWGWZJZGP-UHFFFAOYSA-N 274.320 1.574 30 40 CDEB COC(=O)c1ccc(N2CCN(CCC#N)[C@@H](C)C2)cc1 65566636 FLKXHSTWUJWZAX-ZDUSSCGKSA-N 287.363 1.897 30 40 CDEB Cc1ccn(Cc2nc(C(C)(C)C)no2)c(=O)c1C#N 97375712 SPAAQUWUNIGKIK-UHFFFAOYSA-N 272.308 1.757 30 40 CDEB C=CCn1c(S[C@@H](C(N)=O)c2ccccc2)n[nH]c1=O 96469712 WFUZQUBBFJLMLH-SNVBAGLBSA-N 290.348 1.076 30 40 CDEB Cc1nnc(COC(=O)c2ccc(C#N)[nH]2)n1C1CC1 95460292 UBAMJIKJBMOCSU-UHFFFAOYSA-N 271.280 1.478 30 40 CDEB Cc1ccc(C#N)cc1NCC(=O)N(CCC#N)CCC#N 89646913 WBGBGDBREHXTSI-UHFFFAOYSA-N 295.346 1.935 30 40 CDEB N#C[C@H]1COCCN1C(=O)c1ccc2c(c1)CCCC2 89800353 PVFZSXYJGQUZPU-HNNXBMFYSA-N 270.332 1.930 30 40 CDEB Cc1ccoc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409407224 LUYXGYPVRMBVRW-XRRVDJEJSA-N 270.288 1.729 30 40 CDEB CCN(CC)CC#C[C@H](C)OC(=O)c1cccc(OC)n1 96482979 ITVJZLIIXOGMII-ZDUSSCGKSA-N 290.363 1.981 30 40 CDEB C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1ccco1 96060493 XOPCCTPQVCSMOP-CQSZACIVSA-N 288.351 1.710 30 40 CDEB Cc1nc(/N=C(\O)CNC(=O)c2ccccc2)n(C)n1 97375432 HLLOEPBUWNZYDI-UHFFFAOYSA-N 273.296 1.142 30 40 CDEB C=CCN1CCN(S(=O)(=O)CC)Cc2cccnc21 96060965 WOFPQZRICPGXCD-UHFFFAOYSA-N 281.381 1.239 30 40 CDEB Cn1cc([C@@](C)(O)CNc2ccc(Cl)c(C#N)n2)cn1 96421038 LCAXQEBCPQCOJM-ZDUSSCGKSA-N 291.742 1.660 30 40 CDEB C=C(Br)CN(C)CCN1CCOCC1 71900812 NTBLDZCNXCXRTE-UHFFFAOYSA-N 263.179 1.159 30 40 CDEB Cc1cc(N2CCCC2)ccc1/C=N/NC(N)=S 563969 LTLCFVQLZKZLHU-OQLLNIDSSA-N 262.382 1.762 30 40 CDEB CCOC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)C#N 1554503609 QOBGPPGCBOYUGN-RVDMUPIBSA-N 290.235 1.018 30 40 CDEB O=C1C[C@@H](S(=O)(=O)O)C=C1Nc1cccc(Cl)c1 5493704 ZWBQUHXOTOGASO-VIFPVBQESA-N 287.724 1.865 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1cc(C)c(OC(F)F)c(C)c1 101017720 OTVBERQBAXNXRJ-SNVBAGLBSA-N 296.273 1.973 30 40 CDEB C[C@@H](CS(C)(=O)=O)N(C)C(=O)c1ccc(C#N)cc1 78652126 NOGSSKIVURCYCX-JTQLQIEISA-N 280.349 1.063 30 40 CDEB C=C(CN1CCN(C(=O)c2ccoc2)CC1)C(=O)OCC 78809080 CINQZLSXICGTIB-UHFFFAOYSA-N 292.335 1.157 30 40 CDEB CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 6634386 BNDSYBMTOPVMBC-LBPRGKRZSA-N 290.279 1.398 30 40 CDEB C=CCOC(=O)CSc1nc2nc(C)cc(C)n2n1 6668709 JQRFGHWHSOOGQC-UHFFFAOYSA-N 278.337 1.562 30 40 CDEB C[C@H](O)CN1CCC(CNCc2cccc(C#N)c2)CC1 69349814 ASCRSQCLPUAPHW-AWEZNQCLSA-N 287.407 1.741 30 40 CDEB C#CCNC(=O)COC(=O)/C=C(\C)CCc1ccccc1 72280238 PORLYOGCMIYXLY-WYMLVPIESA-N 285.343 1.858 30 40 CDEB C#C[C@H](C)OC(=O)c1cc(C(=O)OCC)cnc1C 95985826 PFWYVAJYRPWYEG-VIFPVBQESA-N 261.277 1.745 30 40 CDEB C=CCN1CCCN(C(=O)c2cc(C)nn2C)CC1 72252556 CEAGTQVZJHUSBV-UHFFFAOYSA-N 262.357 1.062 30 40 CDEB COC(=O)[C@@H]1CN(C(=O)C2(C#N)CC2)c2ccccc2O1 225992143 JTEKKJZYJHRVPF-LBPRGKRZSA-N 286.287 1.257 30 40 CDEB CCOCCC/N=C(/N)Nc1ccc(OC)cc1 225544856 LTTSLJXZEXRJBH-UHFFFAOYSA-N 251.330 1.848 30 40 CDEB CC(C)[C@@H](N)[C@H](O)COc1cccc2[nH]c(C#N)cc12 223733993 YCIRDRACDKNKJQ-UKRRQHHQSA-N 273.336 1.763 30 40 CDEB C[C@H](NCC#N)c1cc(F)ccc1N1CCC(O)CC1 225547022 QULGXGLYBFZLOX-NSHDSACASA-N 277.343 1.961 30 40 CDEB C=CCN1CCN(S(=O)(=O)C2CC2)Cc2cccnc21 96260848 CDVYGMJPQNMKFA-UHFFFAOYSA-N 293.392 1.382 30 40 CDEB C=CCN1C(=O)CCCC12CCN(CC(=O)N(C)C)CC2 96158605 JAWKFKLMBLQSGQ-UHFFFAOYSA-N 293.411 1.108 30 40 CDEB Cc1nc(C#N)c(N/N=C2/C(=O)Nc3ccccc32)o1 54891649 MQKBZSHBCKLHGK-UHFFFAOYSA-N 267.248 1.623 30 40 CDEB CC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1 5296250 XLBZKYKEQZOEIZ-LBPRGKRZSA-N 291.332 1.977 30 40 CDEB N#CCC[C@H](CC#N)N1CCN([C@@H](CC#N)CCC#N)CC1 19365445 LGQVPACUGWLKCJ-HZPDHXFCSA-N 298.394 1.776 30 40 CDEB COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@]2(C)O[C@H]12 104047095 VIORQNDMAWQQCV-GUTXKFCHSA-N 288.255 1.557 30 40 CDEB biogenic N#Cc1c(N)nc2nc(N)[nH]c(=O)c2c1-c1ccccc1 19794162 RLGULQCHTNVCTA-UHFFFAOYSA-N 278.275 1.021 30 40 CDEB C#CCNC(=O)c1ccccc1OC[C@@H]1CCCO1 36700654 JIOVBZLEVPGMAS-LBPRGKRZSA-N 259.305 1.607 30 40 CDEB C=CCN1C(=O)N=C(O)/C(=C\c2ccc(O)cc2)C1=O 8971365 NWQPTJGVSICZQY-DHZHZOJOSA-N 272.260 1.880 30 40 CDEB CO/N=C(/CN1CCOCC1)c1ccc(F)cc1 20389759 MEDWAZLUMXUIRI-SQFISAMPSA-N 252.289 1.508 30 40 CDEB N#Cc1cc(-c2ccccc2)nc(N2CCOCC2)n1 76024 DHTSRTRUAIERDH-UHFFFAOYSA-N 266.304 1.852 30 40 CDEB Cc1cc(C)c(S(=O)(=O)N(CC#N)CC#N)c(C)c1 29449 UDCSPCAKEKBQGQ-UHFFFAOYSA-N 277.349 1.650 30 40 CDEB Cc1ccc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 31456351 FJWOKMISMZNMMN-UHFFFAOYSA-N 281.315 1.573 30 40 CDEB Cc1nc(C)n(C[C@@H]2CCCN2C[C@H](C#N)CCC#N)n1 72253958 ZJLQQHOXCUMAIA-GJZGRUSLSA-N 286.383 1.803 30 40 CDEB CCOC(=O)C1CCN([C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1 100971195 XHZXAZBHBMGOHG-YXKAKXPJSA-N 280.368 1.890 30 40 CDEB C=CCOC(=O)c1cnc2nc(SC)nn2c1C 9485198 SIRRGCVMUCHDCI-UHFFFAOYSA-N 264.310 1.497 30 40 CDEB C[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 101357050 FPUULHKIPZJLDQ-AZQPONJRSA-N 294.310 1.781 30 40 CDEB CC(NCCc1c[nH]cn1)=C1C(=O)c2ccccc2C1=O 100432725 GKLZRKLYTXRAQK-UHFFFAOYSA-N 281.315 1.895 30 40 CDEB CN(CCC#N)C(=O)[C@@H]1CCCN(C(=O)C2CC2)C1 58406356 UIKXXFOQKCBHET-GFCCVEGCSA-N 263.341 1.007 30 40 CDEB C[C@@H]1CN(C(=O)COc2ccc(C#N)cc2)CCO1 11298638 WXSMOKCRMZIOHE-LLVKDONJSA-N 260.293 1.184 30 40 CDEB C=CCNS(=O)(=O)c1ccc(Br)s1 9726587 VKMLQVBSXKJCOG-UHFFFAOYSA-N 282.184 1.975 30 40 CDEB Cc1ccc(C(=O)C2=C3NCCN3[C@](C)(O)CC2)cc1 34524372 RLDRWTUQSBMBCR-MRXNPFEDSA-N 272.348 1.797 30 40 CDEB O=C1N(O)c2ccccc2C[C@@]1(O)Cc1ccccc1 72233548 CIKJWZGCVAIMPY-INIZCTEOSA-N 269.300 1.939 30 40 CDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccno2)C1 225478632 XFLOBZAASHVTFF-JTQLQIEISA-N 299.290 1.020 30 40 CDEB C[C@@H]1OCC[C@]1(C)NC(O)=Nc1cc(N(C)C)ncn1 329503969 IFGLLYFWMRBLMH-ZANVPECISA-N 279.344 1.245 30 40 CDEB O=C1C(O)=C(O)C(=O)c2c(O)c(Cl)cc(O)c21 5816893 RHBBSGSAUMSTEX-UHFFFAOYSA-N 256.597 1.458 30 40 CDEB biogenic CCN1C(=O)/C(=N\Nc2nc(C)cc(=O)[nH]2)c2ccccc21 102510913 HHOWNFNIJSPLEV-AQTBWJFISA-N 297.318 1.261 30 40 CDEB CN(C[C@H](O)c1ccc(F)cc1)c1nccnc1C#N 69737021 UPEPROJQDYOUDS-ZDUSSCGKSA-N 272.283 1.657 30 40 CDEB C=CCn1nnc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1 10010767 XWYBXALFZONORR-UHFFFAOYSA-N 288.267 1.328 30 40 CDEB COC(=O)c1cc(C)nc2c1c(C)nn2CCC#N 12396269 AHAWQHZQYHTLBP-UHFFFAOYSA-N 258.281 1.748 30 40 CDEB C[C@H]1CN([C@H](C)C(=O)Nc2ccccc2C#N)C[C@@H](C)O1 12595503 SHXIXZIRYXBWLV-FRRDWIJNSA-N 287.363 1.994 30 40 CDEB C/C(=N\O)[C@@]1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-] 13115801 KHQKMGZWVKNKMQ-FMNNIJNLSA-N 267.285 1.629 30 40 CDEB C[C@H](N)[C@@H]1CCCCN1S(=O)(=O)c1cccc(C#N)c1 63194118 WTAKGBNSJRYYQL-FZMZJTMJSA-N 293.392 1.449 30 40 CDEB Cc1ccc(/C=N/N=C(\S)N2CCOCC2)cc1 8830419 VBGYHNXBLKXTPC-GXDHUFHOSA-N 263.366 1.947 30 40 CDEB CC(=O)c1c(C)nc2nc(SCC#N)nn2c1C 6756767 VMFNEERXFFWHDG-UHFFFAOYSA-N 261.310 1.559 30 40 CDEB N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@@H]2c1ccc(F)cc1 15321037 OPDIJHIQXWIEDQ-XBFCOCLRSA-N 298.277 1.014 30 40 CDEB CCOCCC/N=C(/NCc1nccn1C)NC(C)C 72612734 CRGKPTMGESVWRR-UHFFFAOYSA-N 281.404 1.290 30 40 CDEB COC(=O)[C@H]1CCCN1CCCOc1cccc(C#N)c1 89396582 YIWLQANMUMVDGK-OAHLLOKOSA-N 288.347 1.965 30 40 CDEB CNC(=NC[C@H](c1ccc(OC)cc1)N(C)C)NC 75126459 ZLCLISCMOBNRFZ-CYBMUJFWSA-N 264.373 1.093 30 40 CDEB CS[C@@H]1C(C(=O)c2ccco2)=C(CC(=O)O)C(=O)N1C 62716205 WJVDNLFRXVKWSX-CYBMUJFWSA-N 295.316 1.395 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)C=O 218497197 XYWTZZLAQQOJSK-WOPDTQHZSA-N 267.281 1.045 30 40 CDEB C=CCNS(=O)(=O)c1ccc(NC(C)C)c(C(=O)O)c1 217567099 AYVOXWLBTMRZAO-UHFFFAOYSA-N 298.364 1.669 30 40 CDEB C#CC[C@@H](C)OC(=O)[C@H]1[C@@H](C)C[C@]2(C)C[C@H]1C(=O)O2 217383440 OBVSWDKFQWVQOD-MVIRXUPPSA-N 264.321 1.919 30 40 CDEB C=CCN1CCN(c2nc(C)cc(N(C)C)n2)CC1 1148068476 GPHYDMPFEHLRCK-UHFFFAOYSA-N 261.373 1.159 30 40 CDEB [N-]=[N+]=Nc1ccccc1C(=O)NCc1cnc(N)nc1N 16971345 YRZILYWGMYEUOF-UHFFFAOYSA-N 284.283 1.513 30 40 CDEB N#CC1(NC(=O)CNc2ccccc2[N+](=O)[O-])CCCC1 78757332 MPAKEXZBMBLGKW-UHFFFAOYSA-N 288.307 1.959 30 40 CDEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1C 100272093 PLGQLTJWOKRURY-ZSNVJIKNSA-N 295.339 1.714 30 40 CDEB C=CCNC(=O)CN1CCN(c2ccccc2OC)CC1 12534058 GHDNOABEBJHCDF-UHFFFAOYSA-N 289.379 1.119 30 40 CDEB Cc1cc(=O)[nH]c(/N=C(\N)N2C[C@@H](C)C[C@@H](C)C2)n1 20344134 GNZMVRUSFAZOCX-DTORHVGOSA-N 263.345 1.002 30 40 CDEB N#CC1(NC(=O)CN2CCc3ccccc3C2)CCCC1 34858766 IPCLNFWKYNZHED-UHFFFAOYSA-N 283.375 1.997 30 40 CDEB CCOC(=O)CN(CCC#N)c1ccc(OC)cc1 57211709 COOMOLLAJWPFDT-UHFFFAOYSA-N 262.309 1.978 30 40 CDEB in-vitro CCN(CCC#N)CN1C(=O)NC2(CCCCCC2)C1=O 48290279 XTRAORNKEWEQRD-UHFFFAOYSA-N 292.383 1.824 30 40 CDEB C/N=C(\NC)NC[C@H](c1ccco1)N1CCCCC1 58159581 KOINMQXDDTYXNY-GFCCVEGCSA-N 264.373 1.601 30 40 CDEB C[C@@H](CC#N)N(C)S(=O)(=O)c1ccc(F)c(C#N)c1 69619540 QBXFMUWMTXKNJC-VIFPVBQESA-N 281.312 1.620 30 40 CDEB C#CCN(Cc1ccc(F)cc1)C(=O)c1cnns1 49451698 DBTYPFLHBBCBMX-UHFFFAOYSA-N 275.308 1.953 30 40 CDEB CCN(CC(=O)NC(=O)NC1CCCCC1)C[C@@H](C)C#N 49982227 SDQPDIBEDCNWHG-LBPRGKRZSA-N 294.399 1.626 30 40 CDEB Cc1nc(OCC(=O)O)c(C#N)c2c1COC(C)(C)C2 5361256 POZIAXFEGKDHQS-UHFFFAOYSA-N 276.292 1.576 30 40 CDEB biogenic C=C(C)CN(CC)C(=O)CSc1nnc(N)s1 7535508 HGDJQOKTOYLFBO-UHFFFAOYSA-N 272.399 1.637 30 40 CDEB Cc1ccc(C[C@@H](C#N)Sc2nnnn2C)cc1 7783811 DKBWEIYRJJVTSY-NSHDSACASA-N 259.338 1.746 30 40 CDEB C=CCn1ccnc1[C@@](O)(CC(C)=O)C(F)(F)F 9115563 JTWNNWSYOOOFMB-JTQLQIEISA-N 262.231 1.798 30 40 CDEB CC[C@H](O)CN1CCN(C(=O)c2cccc(C#N)c2)CC1 70020596 UMFLPLMIRPASHJ-HNNXBMFYSA-N 287.363 1.087 30 40 CDEB N#CCCn1ncc2c(NCCc3ccco3)ncnc21 97199980 JIIZMVIMLHYNFH-UHFFFAOYSA-N 282.307 1.988 30 40 CDEB C=CCN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 72970237 NZWNYHNIFHIDMY-AWEZNQCLSA-N 265.378 1.862 30 40 CDEB COCc1nn(Cc2ccccc2F)c(N)c1C#N 225840950 PBNZJJQHSONCIJ-UHFFFAOYSA-N 260.272 1.671 30 40 CDEB N/C(=N\CCc1ccccc1)Nc1ccc([N+](=O)[O-])cn1 225233775 YALJQEIUAUDPTC-UHFFFAOYSA-N 285.307 1.959 30 40 CDEB C[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCCCC1 47289708 CPVPBPGTPVZWBS-LBPRGKRZSA-N 285.347 1.689 30 40 CDEB CCOC(=O)C1(O)CCN(c2cccc(C#N)c2C#N)CC1 252494195 NNZBQRMCFLFFAE-UHFFFAOYSA-N 299.330 1.324 30 40 CDEB CCOC(=O)/C(Cc1cnc2ccccc2n1)=N\O 17355064 NYFJHQLEBYNMKH-VBKFSLOCSA-N 259.265 1.566 30 40 CDEB CC[C@@H](C)[C@@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 5317342 VZRIGTXURHQRMG-FRFSOERESA-N 289.375 1.878 30 40 CDEB COC(=O)/N=C(\NC(=O)OC)c1cccc(C)c1 5747689 MDGVQWQJOUQVLU-UHFFFAOYSA-N 250.254 1.864 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)/C(C)=C\CC[C@]1(C)O[C@@H]21 5432587 RZUCCKARTVHQBW-OQUMBHHFSA-N 264.321 1.733 30 40 CDEB CC(=O)/C(=C\c1ccc(O)cc1)C(=O)CCN(C)C 5464456 ZAXFQXZOYGIPHU-GXDHUFHOSA-N 261.321 1.885 30 40 CDEB C=C(C)C(=O)N1CC[C@@H]2C[C@@]21C(=O)NCc1cccnc1 2056226529 TXNWODXMNWYUAM-CJNGLKHVSA-N 285.347 1.265 30 40 CDEB COc1cc(C[C@H](O)CC#N)c(OC)c2c1OCO2 15081389 ZLRZVVQFYFJUNH-SECBINFHSA-N 265.265 1.250 30 40 CDEB C=CCN1CCN(Cc2nnc3n2CCCCC3)CC1 40489665 QGTOVEJXIOBAGS-UHFFFAOYSA-N 275.400 1.308 30 40 CDEB N#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)nc1O 169594 WRRPMKHYWNEDAR-UHFFFAOYSA-N 281.193 1.829 30 40 CDEB Cc1nc(CN2CCCN(c3ccccc3C#N)CC2)no1 51852206 HOGALLYCADCESK-UHFFFAOYSA-N 297.362 1.962 30 40 CDEB COc1ccccc1NC(=O)C[n+]1ccccc1C 4129292 MJTRNEDIPHXJGO-UHFFFAOYSA-O 257.313 1.930 30 40 CDEB N#C/N=C(\N)c1sc2nc3c(cc2c1N)CCC3 4719103 DUCAPXPRWVTYNC-UHFFFAOYSA-N 257.322 1.554 30 40 CDEB CCOC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2 4967435 FDEXAFIHYHMKEG-UHFFFAOYSA-N 288.303 1.891 30 40 CDEB Cc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@@H]3C2)cc1 100031022 ZBHRQYUKMBPPAE-GFCCVEGCSA-N 277.345 1.515 30 40 CDEB C=C(Br)CN1CCNC(=O)[C@H]1C(C)C 66666257 AIFUVTHAAPWZGY-SECBINFHSA-N 261.163 1.351 30 40 CDEB C/C(=N/NC1=NC(=O)C[C@@H](C(=O)O)S1)c1ccccc1 3893650 MWRAGBLQCRBEBH-SOOGHKCXSA-N 291.332 1.473 30 40 CDEB CCOC(=O)/C(C#N)=N/Nc1ccccc1C(=O)OC 4591992 KBBAICBGOQMNOI-LFIBNONCSA-N 275.264 1.328 30 40 CDEB N#Cc1nnc(-c2ccccc2)nc1N1CCOCC1 5685221 DTRVMORXSBVYDB-UHFFFAOYSA-N 267.292 1.247 30 40 CDEB C#CCNC(=O)c1ccc(NC(=O)c2ccco2)cc1 14936853 DQJQWTIJNQAMHQ-UHFFFAOYSA-N 268.272 1.895 30 40 CDEB NC(=S)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1 5869337 JPBUJAODMVMYME-VIZOYTHASA-N 289.316 1.812 30 40 CDEB COCCN1CCN(Cc2ccccc2C#N)C[C@@H]1C 70018276 WCQWQKQNGXDEST-AWEZNQCLSA-N 273.380 1.711 30 40 CDEB C=C(Cl)CS(=O)(=O)/N=C(\O)c1ccc(C#N)cc1 97138951 BXZHDNXMDVOWTL-UHFFFAOYSA-N 284.724 1.945 30 40 CDEB C#CC[C@H](N[C@H](C)Cc1ccccc1SC)C(N)=O 95940876 FUSBVBLBDAJQFU-YPMHNXCESA-N 276.405 1.806 30 40 CDEB COc1ccccc1OCC#CCNC(=O)c1ccno1 90610323 AGTUBYFXOVPRFP-UHFFFAOYSA-N 286.287 1.495 30 40 CDEB C=CC[C@H](CC)NC(=O)N[C@H](C)CN1CCN(C)CC1 252483747 FHUKGRPJOVBFOG-KGLIPLIRSA-N 282.432 1.276 30 40 CDEB Cc1ccc(-n2ccn(CC#N)c(=O)c2=O)cc1Cl 1888928801 UWJBAPAARWGMAR-UHFFFAOYSA-N 275.695 1.485 30 40 CDEB C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)/C=C(\C)CC[C@@H]1O 5282655 KNEQPJSDSYNUHP-SPJOZHNMSA-N 264.321 1.492 30 40 CDEB biogenic,in-vitro Cc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1 12461914 COSHYDBMGCDOQL-UHFFFAOYSA-N 250.261 1.676 30 40 CDEB CS(=O)(=O)OC1CC(C(=O)OCc2ccccc2)C1 200652163 YFXWCFIJYNAMMJ-UHFFFAOYSA-N 284.333 1.485 30 40 CDEB Nc1nc2nonc2nc1N/N=C/c1ccccc1 5515292 NQFSYWBCGQPVQZ-AWNIVKPZSA-N 255.241 1.041 30 40 CDEB O=[N+]([O-])c1cccc(/C=N/[C@H]2CCS(=O)(=O)C2)c1 5569036 HFRWGLYSXZBXRM-QVIVLVACSA-N 268.294 1.201 30 40 CDEB C=CCn1ccn(CCc2ccccc2)c(=O)c1=O 1775968279 WQIGATRUMQKAFY-UHFFFAOYSA-N 256.305 1.439 30 40 CDEB N#Cc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1 116616 JOAWKSHTFJRTLH-LICLKQGHSA-N 285.328 1.956 30 40 CDEB COC1=CC(=O)C(Cc2ccc3c(c2)OCO3)=CC1=O 1560402 LDRMNMGBSLCCNH-UHFFFAOYSA-N 272.256 1.566 30 40 CDEB CCc1nn(CC(=O)N(CC)CC)c(=O)c(C#N)c1CC 78535589 ZDQINILZMNYPHY-UHFFFAOYSA-N 290.367 1.108 30 40 CDEB CCOC(=O)C(CC#CCN(CC)CC)C(=O)OCC 3156206 NVZPQJQZYNTZPN-UHFFFAOYSA-N 283.368 1.464 30 40 CDEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O)cc1 4091715 QHTOHEONJBCKPN-ZDUSSCGKSA-N 288.303 1.749 30 40 CDEB C=CCn1nnnc1SCC(=O)c1ccc(OC)cc1 4176439 XTOKNUOBLHSVBO-UHFFFAOYSA-N 290.348 1.843 30 40 CDEB CCOC(=O)/N=C/c1c(O)c2ccccc2n(C)c1=O 101511087 FIWJFNXZUNMZBK-OVCLIPMQSA-N 274.276 1.820 30 40 CDEB C=CC[C@H](C)[C@H](C)N1CC[C@H](S(=O)(=O)NC(C)C)C1 97084469 PNQXXYLZIZHBSE-IHRRRGAJSA-N 288.457 1.989 30 40 CDEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@H](C)Oc1cccc(C#N)c1 103789585 OXBKKRWQOYPBER-SMDDNHRTSA-N 299.330 1.559 30 40 CDEB Cc1ccc[n+](-c2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1 1441731 MSPKBCYGIQVCQD-UHFFFAOYSA-N 265.252 1.923 30 40 CDEB CCCCCCC[C@]1(C)NC(=O)N(CC(=O)NCC)C1=O 48557462 QNIVEUMGOJQUGZ-HNNXBMFYSA-N 297.399 1.794 30 40 CDEB CCS(=O)(=O)CC(=O)Nc1sc(C)c(C)c1C#N 64680336 JTWOSZMNFDOBPJ-UHFFFAOYSA-N 286.378 1.610 30 40 CDEB COc1ccc([C@]2(C)NC(=O)N(CCC#N)C2=O)cc1 9515816 BVLBDWQOPVSUHO-AWEZNQCLSA-N 273.292 1.376 30 40 CDEB COC(=O)[C@@H](NC(=O)c1ccc(C#N)cc1)C(C)C 16469365 KENSZYSMIPXTKB-LBPRGKRZSA-N 260.293 1.486 30 40 CDEB CCc1nnc2n1C[C@@H](CNc1ncccc1C#N)CC2 69565275 SKWHOXFRHPILIA-LLVKDONJSA-N 282.351 1.782 30 40 CDEB CCc1nc2n(n1)C[C@@H](NCc1ccc(C#N)cc1F)CC2 69739114 POYWTKWGHPMZKY-ZDUSSCGKSA-N 299.353 1.956 30 40 CDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC(C)C 408708484 INSKQFODCJKBAY-UHFFFAOYSA-N 289.335 1.066 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C#N)C=O 218019933 HSGZMAKLPZLPIZ-XQQFMLRXSA-N 263.318 1.296 30 40 CDEB CCCCNC(=O)[C@H](C)N1C[C@H](C)N(CC#N)[C@@H](C)C1 585140808 JQTWRTYUAWODIO-IHRRRGAJSA-N 280.416 1.209 30 40 CDEB CN1C(=O)[C@H]2N(C(=O)[C@@]1(C)S)c1ccccc1C2(C)C 5395365 MPGAWQMKAMCWFE-IAQYHMDHSA-N 290.388 1.797 30 40 CDEB O=C1CN(/N=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1 17109586 HPRIXHPEHLVITL-APSNUPSMSA-N 287.250 1.971 30 40 CDEB CC(C)(C#N)N1CCC(OC[C@H]2CCOC2)CC1 162134484 JCGDOFWQDSLUDC-LBPRGKRZSA-N 252.358 1.806 30 40 CDEB C#Cc1cccc(NS(=O)(=O)c2ncn(C)c2Cl)c1 26537065 KHUZMKAQZJWOGD-UHFFFAOYSA-N 295.751 1.856 30 40 CDEB C=CCNC(=O)NCc1ccc(N2CCCC2)nc1 29318850 ZETXLJPVMCULDA-UHFFFAOYSA-N 260.341 1.667 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cc[nH]c1 1565549378 VVXDOIOXSGEJMQ-BFHYXJOUSA-N 276.336 1.589 30 40 CDEB COc1cc(/C=C2\C(=O)COC2=O)cc(OC)c1OC 34457159 BJBMHFYXYIQUMB-RUDMXATFSA-N 278.260 1.222 30 40 CDEB CN(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1 79512 AYPBGBRRKXJMGC-UHFFFAOYSA-N 298.371 1.954 30 40 CDEB C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C=CC(=O)[C@@]3(C)O[C@]231 4984542 GTDIWCITYRGAKM-NYAQSBGISA-N 262.305 1.631 30 40 CDEB COC1=CC(=O)C([C@@H]2OC(=O)C(Cl)=C2Cl)=CC1=O 104246555 KIYMOTCCTXJLMO-JTQLQIEISA-N 289.070 1.210 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccccc1Br 9235281 WYTTYCVUTNLHQU-UHFFFAOYSA-N 283.125 1.690 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)CN1CC[C@@]2(CCOC2)C1 107361371 GVWLRWIQGHGGOX-DZGCQCFKSA-N 279.384 1.107 30 40 CDEB N#Cc1ccc(CN2CCC(CC(N)=O)CC2)c(F)c1 48024969 AYBVENVOQXXELP-UHFFFAOYSA-N 275.327 1.785 30 40 CDEB COC[C@@]1(C)NC(=O)N(Cc2ccccc2C#N)C1=O 58345403 OHHSQILUSSOUII-CQSZACIVSA-N 273.292 1.015 30 40 CDEB N#Cc1ccccc1OCC(=O)NCc1ccco1 3343853 GBAKQVSFZUPVKC-UHFFFAOYSA-N 256.261 1.846 30 40 CDEB C#Cc1cccc(NC(=O)c2nc3nccc(C)n3n2)c1 36660991 UWRHSIOOMHZPCF-UHFFFAOYSA-N 277.287 1.666 30 40 CDEB CCC[C@]1(c2ccccc2)NC(=O)N(CC#N)C1=O 3465128 SMCGMDVOVHGTNL-CQSZACIVSA-N 257.293 1.757 30 40 CDEB Cc1ccc(OCC(=O)O/N=C(\N)c2cccnc2)cc1 4281359 DYWWDXAHINBQKB-UHFFFAOYSA-N 285.303 1.633 30 40 CDEB N#CCn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O 6472669 OROVMYPMKIWUGA-UHFFFAOYSA-N 284.197 1.456 30 40 CDEB C=CCN(Cc1ccccc1F)C(=O)[C@@H]1CC(=O)N(C)C1 69421201 WUCCKYRJBYQWFC-CYBMUJFWSA-N 290.338 1.819 30 40 CDEB CN(C[C@H](O)COCc1ccccc1)c1ccc(C#N)cn1 71902798 ZKHMADNRTOYDAW-INIZCTEOSA-N 297.358 1.967 30 40 CDEB N#Cc1nccnc1NCC1CCC2(CC1)OCCO2 72310967 YTJVCJQRLGKWLH-UHFFFAOYSA-N 274.324 1.693 30 40 CDEB C[C@H]1CCN(C(=O)NCCOc2ccc(C#N)cc2)C1 84697751 IFEKFEVYXPVGSH-LBPRGKRZSA-N 273.336 1.988 30 40 CDEB COc1cc(/C=N/OC(C)=O)cc([N+](=O)[O-])c1OC(C)=O 85409903 XPQSVDVQVKBXNC-AWNIVKPZSA-N 296.235 1.426 30 40 CDEB Cc1nn(CC(=O)Nc2ccc(F)cc2)c(N)c1C#N 89512603 GZWAOTLOXTVWLE-UHFFFAOYSA-N 273.271 1.423 30 40 CDEB CC/N=C(/NCCOC)N[C@H](C)c1ccc(C)o1 75613061 CKXKCOHOLVTNSP-LLVKDONJSA-N 253.346 1.851 30 40 CDEB CC[C@@H](C)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O 191074708 MTNPBVNWAXFMTP-IUODEOHRSA-N 299.374 1.821 30 40 CDEB C=CCCC(=O)N1CCCC[C@@H]1c1cc(C(N)=O)[nH]n1 225552553 FHGYKRFVSBGGHL-GFCCVEGCSA-N 276.340 1.528 30 40 CDEB CCC(=O)[C@H]1CCCCN1C(=O)c1c[nH]c(C#N)c1 195567732 KJZKPQDAUNJHJV-GFCCVEGCSA-N 259.309 1.860 30 40 CDEB CC/N=C(/NCCOc1ccc(OC)cc1)N(C)C 96406965 XABYKMAWMDLTFD-UHFFFAOYSA-N 265.357 1.601 30 40 CDEB C[C@H]1C[C@@H]1CNC(=O)N1CCN(c2cc(C#N)ccn2)CC1 47098468 UJUFOGKXLLMJAS-GXTWGEPZSA-N 299.378 1.441 30 40 CDEB CC(C)NC(=O)N1CCC(Oc2ncccc2C#N)CC1 96102882 YBGWLPIOIUGHIZ-UHFFFAOYSA-N 288.351 1.914 30 40 CDEB C=CCNC(=O)Nc1c[nH]c2c(F)cccc2c1=O 13565895 KKEKXPJBSIGLPE-UHFFFAOYSA-N 261.256 1.975 30 40 CDEB C=CCNC(=S)N1CCN(C(=S)NCC=C)[C@H](C)C1 16609606 WHLAFYAEFKUCFI-LLVKDONJSA-N 298.481 1.114 30 40 CDEB N#Cc1ccc(Cl)cc1NC(=O)CN1CCOCC1 23423401 HEZIRTJDSMTPBC-UHFFFAOYSA-N 279.727 1.482 30 40 CDEB C[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 100072214 LRZAEKJXUYKPDF-VLXAULBPSA-N 280.283 1.391 30 40 CDEB Cn1cnnc1CN1CCC(C#N)(c2ccccc2)CC1 35105 WLSPNTHWPKLXNJ-UHFFFAOYSA-N 281.363 1.872 30 40 CDEB CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)c1nc(C#N)c(C#N)nc12 353097 JXHJMPFFKUCDFI-CABCVRRESA-N 282.303 1.634 30 40 CDEB COC1(OC)[C@H](c2ccco2)C(C#N)(C#N)C1(OC)OC 340848 CCUQLQGKYPQTOJ-LLVKDONJSA-N 292.291 1.389 30 40 CDEB C=CCN(CCO)S(=O)(=O)c1ccc(Cl)s1 76759770 DJWKYERSACACJP-UHFFFAOYSA-N 281.786 1.571 30 40 CDEB C=CCn1c(CCCNC(=O)COC)nc2ccccc21 7343647 FXTMLPRGACXVQT-UHFFFAOYSA-N 287.363 1.918 30 40 CDEB C#CCOC(=O)CCCC(=O)Nc1ccc(OC)cc1 2913566 MPVSZDADPHEMAI-UHFFFAOYSA-N 275.304 1.980 30 40 CDEB N#Cc1ccsc1NC(=O)CCN1CCC[C@H](O)C1 24166912 GHIGRSZZGVXRBZ-NSHDSACASA-N 279.365 1.405 30 40 CDEB CC1(C)C(c2ccco2)=[N+]([O-])[C@@]2(CCCCC2=O)N1O 1803335 NAURTZHMEYTTKR-AWEZNQCLSA-N 278.308 1.902 30 40 CDEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCC#N)C1=O 58179950 XGYPYRPQLYDFQP-AWEZNQCLSA-N 268.276 1.239 30 40 CDEB CCN/C(=N/C)NC[C@H](C)Oc1ccccc1OC 97011448 REVGJTIZXFISIO-NSHDSACASA-N 265.357 1.647 30 40 CDEB C#CCNC(=O)CN(CC)[C@H](C)c1ccc(F)cc1 44977977 DSSNRQGKPHTFSD-GFCCVEGCSA-N 262.328 1.958 30 40 CDEB C[C@@]1(c2ccccc2C(F)(F)F)NC(=O)N(CC#N)C1=O 44944301 GKUVWUVSTBULKE-LBPRGKRZSA-N 297.236 1.996 30 40 CDEB N#Cc1ccc(NC(=O)c2ccc(CNC(N)=O)cc2)cc1 28329179 JRQNCADPLCKLNI-UHFFFAOYSA-N 294.314 1.979 30 40 CDEB COCCNC(=O)Cn1c(C)c(C#N)c2ccccc21 4123787 QZEOPWCFIDOINW-UHFFFAOYSA-N 271.320 1.584 30 40 CDEB Cc1nnc(N/N=C/c2ccc(O)c(O)c2)s1 4476349 KNCGMNHLCQGPMK-VZUCSPMQSA-N 250.283 1.704 30 40 CDEB N#Cc1c(O)nc(=O)[nH]c1-c1c(O)ccc2ccccc12 408718562 YVPDBGMCCFAQBL-UHFFFAOYSA-N 279.255 1.873 30 40 CDEB COc1cc(OC)c(/C=N/N2CCN(C)CC2)c(OC)c1 6673194 AETXNYCJJIWMLN-LFIBNONCSA-N 293.367 1.294 30 40 CDEB N#Cc1ccc(N2CCO[C@@H](C(N)=O)C2)cc1C(F)(F)F 67370573 PBFQPILGNHEPBA-LLVKDONJSA-N 299.252 1.268 30 40 CDEB C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 7308139 IRJSPKGYCFMUMT-GHMZBOCLSA-N 280.349 1.356 30 40 CDEB C=CCNC(=O)CN1CCc2sccc2[C@@H]1C 16420678 XOEYVXRAXAXWDX-JTQLQIEISA-N 250.367 1.969 30 40 CDEB Cc1ncc(S(=O)(=O)N[C@]2(C#N)CCC[C@H](C)C2)[nH]1 97164244 VOOOKNNOGLDGSZ-JOYOIKCWSA-N 282.369 1.469 30 40 CDEB Cc1cc(CN(c2cccc(C#N)c2)S(C)(=O)=O)on1 95947335 XKVWAVZBJRIPDR-UHFFFAOYSA-N 291.332 1.821 30 40 CDEB C=CCNC(=O)NC(=O)CN(C(C)C)C1CCC1 75145351 LIBASZAKNPIOTK-UHFFFAOYSA-N 253.346 1.261 30 40 CDEB C=C(C)CN(C)c1ncc(C(=O)OC)cc1[N+](=O)[O-] 225632506 INPUSASOJPFDOW-UHFFFAOYSA-N 265.269 1.789 30 40 CDEB C=C1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OC 675009686 NIJSJXJCNKWIFJ-ZDUSSCGKSA-N 295.360 1.487 30 40 CDEB NS(=O)(=O)c1ccc(N/N=C2/CCn3cccc32)cc1 55349476 VPIZDZVDDOHYSV-VBKFSLOCSA-N 290.348 1.355 30 40 CDEB CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C 5053046 NESRXFGQJARQNM-IBEHDNSVSA-N 296.363 1.378 30 40 CDEB in-man C[n+]1ccccc1[C@H]1CCCC/C1=N\NC(N)=S 13686208 RUWVOGUYRTZNEA-MKNMWBPTSA-O 263.390 1.358 30 40 CDEB Cc1sc(NC(=O)[C@H]2C[C@H]2C(=O)O)c(C#N)c1C 37518178 LLORUXCNAPVWTE-JGVFFNPUSA-N 264.306 1.896 30 40 CDEB CC(C)(C)NC(=O)CSc1nc(N)c(C#N)cc1C#N 20529160 UAKPIKDUQLMHJK-UHFFFAOYSA-N 289.364 1.414 30 40 CDEB O=S1(=O)NC(=N[C@H]2CCC[C@@H]2F)c2ccccc21 1888842759 SKOUBYSUPSLGMR-UWVGGRQHSA-N 268.313 1.616 30 40 CDEB N#Cc1cccc(C(=O)N2CC(Oc3ccncc3)C2)c1 609029490 RPIZVCDKHYPBOV-UHFFFAOYSA-N 279.299 1.857 30 40 CDEB CC#CCn1ccn(-c2ccccc2CC)c(=O)c1=O 2298047869 UKPQLXRJXSJFPF-UHFFFAOYSA-N 268.316 1.585 30 40 CDEB C=CCNC(=O)c1nn(-c2ccc(C)c(C)c2)nc1CO 21149106 ROIBMWCIYCOZPX-UHFFFAOYSA-N 286.335 1.292 30 40 CDEB CC[C@@H](C)NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 32738543 PUUUOMVWYPLOSK-SECBINFHSA-N 275.352 1.711 30 40 CDEB C[N+]1(CC(=O)c2ccc(Cl)cc2)CCOCC1 1665233 NISNSDAIFWWWBX-UHFFFAOYSA-N 254.737 2.000 30 40 CDEB CC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])o1 6263515 PYHUZYUTAYPPRD-JTQLQIEISA-N 281.293 1.570 30 40 CDEB Cc1nc(C)n(C[C@H]2CN(c3ccc(C#N)cn3)CCO2)n1 72276526 VGDOXPFGFUHEOH-CQSZACIVSA-N 298.350 1.067 30 40 CDEB Cc1oc(-c2ccccc2)nc1/C(O)=N/S(C)(=O)=O 42280588 JNPWNFHKEMJIOL-UHFFFAOYSA-N 280.305 1.914 30 40 CDEB N#CCCN1CCC(NC(=O)c2ccc(F)cc2)CC1 27434991 XVUHJPVPAXXQGU-UHFFFAOYSA-N 275.327 1.934 30 40 CDEB CC[C@H](C)[C@@H](NC(N)=O)C(=O)Nc1ccc(CC#N)cc1 25401949 ZXTYLZBZGOHSKK-GXFFZTMASA-N 288.351 1.774 30 40 CDEB C=CCc1cccc(/C=N/CCS(=O)(=O)O)c1O 19707932 QGENCRWXRCVNCU-UKTHLTGXSA-N 269.322 1.427 30 40 CDEB CC(C)CCNS(=O)(=O)c1cccc(C#N)c1 7374329 WFFVKVQTZCMVCS-UHFFFAOYSA-N 252.339 1.883 30 40 CDEB C[C@@H](C[S@](C)=O)N(C)Cc1cc(C#N)ccc1F 97109149 UVJRRNIYVFHHJI-XTZNXHDOSA-N 268.357 1.896 30 40 CDEB CC[C@H](CC#N)NC(=O)Nc1cnn(C[C@@H]2CCCO2)c1 97141429 SRPQKDCQCZBJGK-YPMHNXCESA-N 291.355 1.876 30 40 CDEB CC(C)Cn1c(C#N)cc(N)c1N1CCN(C)CC1 225869015 QZLPLVTZWLGPAB-UHFFFAOYSA-N 261.373 1.350 30 40 CDEB C=C(Br)CSc1n[nH]c(=O)n1CCC 48833867 RHXOWQBDZQXXTA-UHFFFAOYSA-N 278.175 1.982 30 40 CDEB Cc1ccc([C@H](C)NC(=O)Cn2cnnc2C#N)cc1C 53225043 WLBLNZVMNRMSIV-LBPRGKRZSA-N 283.335 1.644 30 40 CDEB Cc1cc(=O)[nH]c(NN[C@H](C#N)c2ccc(N(C)C)cc2)n1 17219218 QAYYSXWQFPEBMD-CYBMUJFWSA-N 298.350 1.326 30 40 CDEB CC#CCn1ccn(Cc2ccc(OC)cc2)c(=O)c1=O 2086950006 NJEBPHMYYQLCBX-UHFFFAOYSA-N 284.315 1.090 30 40 CDEB N#Cc1ccncc1N1CCC(C(=O)NC2CC2)CC1 364870921 XATDPTOIQUTOFB-UHFFFAOYSA-N 270.336 1.448 30 40 CDEB O=S(=O)(N/N=C/c1ccccn1)c1ccccc1 3575013 OOAGCZNUACLHJW-GXDHUFHOSA-N 261.306 1.394 30 40 CDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccccc2[N+](=O)[O-])C1=O 3308336 LPGIEBMWPVPIPA-SJWLEHQBSA-N 290.279 1.649 30 40 CDEB N/C(CN1CCCC1=O)=N\OC(=O)c1ccc(Cl)cc1 3899138 OFXKHSVBMGAQFT-UHFFFAOYSA-N 295.726 1.391 30 40 CDEB O=C(/C=C/N[C@H](CO)c1ccccc1)C(F)(F)F 4003124 JKSMOGSRBAZBME-VQCYPWCPSA-N 259.227 1.955 30 40 CDEB N#CCC[C@H](C#N)Cn1nc(-c2ccccc2)oc1=O 65515797 SNBYIKQGYLIBEI-LLVKDONJSA-N 268.276 1.947 30 40 CDEB C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccccn1 7059051 OUSSVINCRQMSQF-NSHDSACASA-N 287.344 1.993 30 40 CDEB C=CCN1C(=O)N/C(=C/c2cccc(OC)c2OC)C1=O 409142404 KHASAVPACINJIB-PKNBQFBNSA-N 288.303 1.783 30 40 CDEB Cc1ccc(C)c(CC(=O)N2CCOC[C@@H]2C#N)c1 81739325 PNANNLDDXYDSRQ-AWEZNQCLSA-N 258.321 1.597 30 40 CDEB Cc1n[nH]c(/N=C(\O)CNC(=O)c2ccc(F)c(F)c2)n1 96421748 FAPMXOYSJDROSU-UHFFFAOYSA-N 295.249 1.409 30 40 CDEB C#CCOc1cccc(NC(=O)C2CCN(CC#C)CC2)c1 71888137 VTIGJUQCKYFQKV-UHFFFAOYSA-N 296.370 1.982 30 40 CDEB N#CCCN(Cc1ccccn1)Cn1cc([N+](=O)[O-])cn1 71800025 HCFDTZNXFKXICX-UHFFFAOYSA-N 286.295 1.560 30 40 CDEB C=CCCS(=O)(=O)NCCN1C[C@@H](C)C[C@@H](C)C1 95420575 DCSWPSAVGQNHEX-BETUJISGSA-N 274.430 1.460 30 40 CDEB C#CC[C@@H](NC(=O)c1coc2ccccc12)C(N)=O 95441596 RAOGDQCANAXHGJ-LLVKDONJSA-N 256.261 1.040 30 40 CDEB CN(CC#CCNC(=O)C1CC1)Cc1ccccc1 75165111 JYJCOXVCZGWHQU-UHFFFAOYSA-N 256.349 1.648 30 40 CDEB COC(=O)[C@@H](C#N)C(=O)c1ccc(Br)cc1 226102205 BJHGNVACUCXCAQ-VIFPVBQESA-N 282.093 1.945 30 40 CDEB O=C(COC(=O)C#Cc1ccccc1)NC1CCCC1 96485254 WXHVNOCGPTWZMQ-UHFFFAOYSA-N 271.316 1.640 30 40 CDEB N#CCN1CCC(NC(=O)OCc2ccccc2)CC1 69870408 MKNKHTVSKXGFPR-UHFFFAOYSA-N 273.336 1.901 30 40 CDEB CCOC(=O)/C(C#N)=N/Nc1ccc(C(=O)O)cc1 4293309 DLHNFYXEBSGMKH-XNTDXEJSSA-N 261.237 1.239 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CO 13485680 VVTJHIHLGAFNHR-BPGGGUHBSA-N 252.354 1.927 30 40 CDEB biogenic,in-vitro CCOC(=O)NCCC(=O)Nc1cccc(C#N)c1 31257545 LXFFILKAMZBNAB-UHFFFAOYSA-N 261.281 1.633 30 40 CDEB N#CCSc1nc2[nH]c(C(F)(F)F)cc(=O)n2n1 100069482 WWVHNTJGSSOYRH-UHFFFAOYSA-N 275.215 1.052 30 40 CDEB CC1(C(Cl)(Cl)Cl)[C@@H]2O[C@@H]2C(=O)[C@H]2O[C@@H]21 101013819 OUEPOVKTGJITIL-QTSLKERKSA-N 257.500 1.480 30 40 CDEB O=C(NOC(=O)c1c(F)cccc1F)c1csnn1 1387639 FESPYCVENDUOCO-UHFFFAOYSA-N 285.231 1.318 30 40 CDEB COc1ccc2nnc3nc(C#N)c(C#N)n3c2c1 1409197 IYQUGPABWCPBCX-UHFFFAOYSA-N 250.221 1.029 30 40 CDEB CCOc1cccc(/C=N/N2CCN(C)CC2)c1O 3225463 DGEWZNZNLVKWBJ-RVDMUPIBSA-N 263.341 1.372 30 40 CDEB CCC(=O)N1CCCC[C@H]1C(=O)NCC#Cc1ccccc1 58343865 YATOTTLXFRCPPI-INIZCTEOSA-N 298.386 1.945 30 40 CDEB COC[C@](C)(C#N)NC(=O)[C@@H](OC)c1ccccc1 97059844 GHAPEBRSCSTVQA-JSGCOSHPSA-N 262.309 1.419 30 40 CDEB Cc1cc(F)c(S(=O)(=O)N[C@@H](C)C#N)cc1F 95439293 URZXXTXFGDCPEJ-ZETCQYMHSA-N 260.265 1.464 30 40 CDEB C#Cc1cnc(Cl)c(I)c1N 71788958 UHPHNEJXSVUMJX-UHFFFAOYSA-N 278.480 1.903 30 40 CDEB C=CCCC[C@H](C)NC(=O)N1CC(=O)N(CC)C1 195580096 CTMIAPZIGAVYDB-NSHDSACASA-N 253.346 1.562 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1CCCO1 15318562 JERRWPYKUGLCTA-BXUZGUMPSA-N 274.320 1.621 30 40 CDEB CC(C)(C)OC(=O)NCCN/C=C/C(=O)C(F)(F)F 100037557 ZIHAONQXHBMXHX-SNAWJCMRSA-N 282.262 1.746 30 40 CDEB CS(=O)(=O)CC1(CNc2cccc(F)c2C#N)CC1 96449468 WQQNRVVRLAVIDN-UHFFFAOYSA-N 282.340 1.934 30 40 CDEB C[C@H](Sc1nnnn1C)C(=O)NC1(C#N)CCCCC1 6643569 IPZAMLUJNHAITD-VIFPVBQESA-N 294.384 1.033 30 40 CDEB OC1=NN=C(C(F)(F)F)/C1=N/Nc1cccnc1 16429953 UAEOWIATPLOXKM-UHFFFAOYSA-N 257.175 1.738 30 40 CDEB CCn1cc(C#N)c(=O)n(CC(=O)c2ccc(C)cc2)c1=O 12798255 DJLVPJRLXCQTCU-UHFFFAOYSA-N 297.314 1.093 30 40 CDEB CC[C@@H]1S/C(=N/N=C/c2ccc(O)c(OC)c2)NC1=O 8198561 NZKMBJUVPVJBSP-NGPAHMQLSA-N 293.348 1.732 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCCc1ccsc1 13724312 GHFIQJWOTFKFQC-UHFFFAOYSA-N 299.355 1.917 30 40 CDEB CCCn1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21 100627768 JTTLTZPJUKOLHI-UHFFFAOYSA-N 293.330 1.719 30 40 CDEB Cc1[nH]c(=O)nc(SCC(=O)N[C@@H](C)C(C)C)c1C#N 32776386 SEDUXKLHLRKMNC-QMMMGPOBSA-N 294.380 1.203 30 40 CDEB C[C@H](CO)NC(=O)Nc1ccc(C#N)c(Cl)c1 75997076 NOBIFBJQCLCHCJ-SSDOTTSWSA-N 253.689 1.714 30 40 CDEB C=C(C)CN(CC)C(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1 79077888 SCFKXUDSEKIXRM-GFCCVEGCSA-N 281.400 1.993 30 40 CDEB C#CCNC(=O)CSc1nccn1Cc1ccccn1 72281568 XFQXXEKBPGBDLQ-UHFFFAOYSA-N 286.360 1.168 30 40 CDEB O=[N+]([O-])c1ccc(S(=O)(=O)O[C@H]2C[C@@H]3CC[C@@H]2O3)cc1 100017959 IFAKTJCLYIQTMW-DLOVCJGASA-N 299.304 1.620 30 40 CDEB CC[C@@H](C)/N=C(/N)NCCCn1nc(C)cc1C 58308713 ZFZIEDMXBWLBAX-SNVBAGLBSA-N 251.378 1.593 30 40 CDEB Cc1ccc(S(=O)(=O)OC[C@H]2COC(=O)O2)cc1 2585468 YQTSYAZCITXWQP-SECBINFHSA-N 272.278 1.236 30 40 CDEB C=C(C)CN1CCN(C[C@@H](O)c2ccccc2)CC1 69742859 BDWFHHKTURIGGA-MRXNPFEDSA-N 260.381 1.914 30 40 CDEB CC(=O)N1CCCN(CCOc2cccc(C#N)c2)CC1 42245884 PJVDGEALWQIXOL-UHFFFAOYSA-N 287.363 1.491 30 40 CDEB C#CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)C1CCCCC1 65415711 IRONDBQGFSMRSP-UHFFFAOYSA-N 299.378 1.425 30 40 CDEB Cc1noc(CN2CCN(Cc3ccccc3C#N)CC2)n1 69150443 PSEJAYKSVIVVDR-UHFFFAOYSA-N 297.362 1.568 30 40 CDEB Cn1cc(/C=C/C(=O)Nc2cccc(C#N)c2)cn1 9364578 YPOYEPMRFBXSRM-AATRIKPKSA-N 252.277 1.944 30 40 CDEB Cn1c(CNC(=O)c2ccc(C#N)cn2)nnc1C1CCC1 97108955 POKIOOHBQSSCRW-UHFFFAOYSA-N 296.334 1.279 30 40 CDEB CC#CCN1CCN(Cc2ccc(Cl)cn2)CC1 97372274 OTTHPXIBEWUGKG-UHFFFAOYSA-N 263.772 1.876 30 40 CDEB C#CCN1CCC[C@@H]1COC(=O)c1cccc(C#N)c1 95440713 IPXBYVBSIQRBFF-OAHLLOKOSA-N 268.316 1.813 30 40 CDEB CN(CC#N)S(=O)(=O)c1ccc(Cl)c(C#N)c1 95995634 MIZZDLSTSKKSIE-UHFFFAOYSA-N 269.713 1.356 30 40 CDEB C=C(C)CN(CC)S(=O)(=O)N1CCC(C)CC1 40058277 KQITTZADBILBPJ-UHFFFAOYSA-N 260.403 1.861 30 40 CDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(=O)n(C)n1 620317452 QFJIQXKPKLIYQT-PHIMTYICSA-N 259.309 1.104 30 40 CDEB C/C(=N/N=C1\NC(=O)[C@H](CC(=O)O)S1)C(C)(C)C 17084822 FWJVXZZMADFVRV-FYZKPRDOSA-N 271.342 1.471 30 40 CDEB CC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N 203368966 HPSUGEXDTHQTMU-UHFFFAOYSA-N 261.130 1.771 30 40 CDEB COC(=O)[C@]12CCC(=O)C(C)=C1CCC(OC)(OC)C2 1714652 KOOPNYCOZQMJIN-AWEZNQCLSA-N 282.336 1.998 30 40 CDEB C=CCNC(=O)CSc1nnc(-c2ccco2)o1 2731464 IOCJOQOGATXQDX-UHFFFAOYSA-N 265.294 1.724 30 40 CDEB CC(C)NC(=O)CN(C)c1nc2c(cc1C#N)CCCC2 54917653 BIPYUEBNQYIKTM-UHFFFAOYSA-N 286.379 1.793 30 40 CDEB C#CCOC(=O)c1sc(-c2ncccn2)nc1C 61756495 YGOKWOACOBIYAX-UHFFFAOYSA-N 259.290 1.699 30 40 CDEB CN(C)/C(N)=N/c1ncc2c(n1)CC(C)(C)CC2=O 20636657 DMKABWCJZXZAAM-UHFFFAOYSA-N 261.329 1.140 30 40 CDEB C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)[C@@H](O)[C@H](O)C[C@H]2CO 59064833 NPIIWZCGVADPIE-KYFQHEKYSA-N 254.370 1.719 30 40 CDEB biogenic,in-vitro COc1ccc2c(c1)O[C@@H]1[C@H]2COC2=CC(=O)CC[C@@]21O 15044300 XIJBDLYFYFZZDS-APHBMKBZSA-N 288.299 1.548 30 40 CDEB biogenic,in-vitro O=C(/C=C/c1cnccn1)NCC#Cc1ccccc1 71819727 DUHHDZMDVUJKPY-CMDGGOBGSA-N 263.300 1.658 30 40 CDEB Cc1cc(C)nc(NCCNc2ncccc2C#N)n1 84114498 QBBLBRVDZHJUDW-UHFFFAOYSA-N 268.324 1.884 30 40 CDEB CC(C)c1nnc(CNC(=O)c2cc(C#N)c[nH]2)n1C 95939460 UOYGNURVKURXGU-UHFFFAOYSA-N 272.312 1.068 30 40 CDEB C=CCn1c(NN)nc2sc(C)c(C)c2c1=O 36644133 GCGCAJMRJOUHTB-UHFFFAOYSA-N 250.327 1.546 30 40 CDEB C[C@@H](N[C@@H]1CC(C)(C)OC1(C)C)C(=O)N(C)CCC#N 132646864 ZMMMQSWIWSVSFZ-VXGBXAGGSA-N 281.400 1.683 30 40 CDEB CCCNc1nn(-c2ccccc2OC)nc1C#N 256048837 WNOINTJZTQELJS-UHFFFAOYSA-N 257.297 1.969 30 40 CDEB CCC[C@@H](C#N)NC(=O)CN(C)c1ccc(C#N)cn1 69529469 NHUROUFYPODCJN-LBPRGKRZSA-N 271.324 1.198 30 40 CDEB CCc1ccc(C/N=C(/N)N2CCOCC2)s1 225547245 SBPJFPWXLDCQPQ-UHFFFAOYSA-N 253.371 1.457 30 40 CDEB CO[C@@H]1C(=O)C(=O)CC[C@]2(CO2)[C@](C)(O)[C@H]1CC=C(C)C 1772591238 NABYIJSMHAFYTF-KSYCFECVSA-N 296.363 1.426 30 40 CDEB CN(C)/N=C(/N)c1ccc(-c2cn3ccccc3[n+]2C)cc1 17111554 IYKUKEPYPNVPEZ-UHFFFAOYSA-N 294.382 1.613 30 40 CDEB N#Cc1ccc(NCCn2cnc(C3CC3)cc2=O)nc1 1776008480 HPDCLIGVBKRACM-UHFFFAOYSA-N 281.319 1.499 30 40 CDEB C/C(=N\NS(=O)(=O)c1ccc(N)cc1)c1ccccc1 4367055 HTMRUHIUQIMLOO-LFIBNONCSA-N 289.360 1.971 30 40 CDEB Nn1cnnc1N/N=C/c1ccccc1C(F)(F)F 4492125 VUEXWIIFJZQXHX-PJQLUOCWSA-N 270.218 1.457 30 40 CDEB C=CCN[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258641 XHVQEJXPTWZQJF-LBPRGKRZSA-N 273.292 1.116 30 40 CDEB Cc1ccc(N2CCN(c3ccc(C#N)cn3)CC2)nn1 596086953 DPCHSTCOMOPCLM-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB CC(Nc1nc[nH]n1)=C1C(=O)c2ccccc2C1=O 100683742 GIHRMGXBHVIEFH-UHFFFAOYSA-N 254.249 1.570 30 40 CDEB Cn1ncc(C(=O)O)c1C(=O)Nc1ccccc1C#N 20615258 IQXSMWXCLZNZNR-UHFFFAOYSA-N 270.248 1.242 30 40 CDEB N#CCn1c(CN2CCCC2)nc2ccccc2c1=O 2653483 DUEWITPYFBHMMM-UHFFFAOYSA-N 268.320 1.516 30 40 CDEB CCCN(C)S(=O)(=O)Cc1cccc(C#N)c1 69780583 KWJYCDVOVHSUGT-UHFFFAOYSA-N 252.339 1.730 30 40 CDEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)O 8300563 KMLOGYYVPPXAGY-RWMBFGLXSA-N 280.368 1.254 30 40 CDEB biogenic,in-vitro C[C@H](Cn1cccn1)NS(=O)(=O)c1cccc(C#N)c1 42411331 LGAKWKVFWLLOCT-LLVKDONJSA-N 290.348 1.122 30 40 CDEB C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n1C 2917009 TVUBXUOVWZLMEZ-UHFFFAOYSA-N 282.303 1.102 30 40 CDEB C=CCNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 27635966 CMQACQVUHQMEKU-UHFFFAOYSA-N 290.338 1.980 30 40 CDEB C=CCNC(=O)[C@H](C)Cn1cc(Br)cn1 28233470 FEBQHUMTEBVLFY-MRVPVSSYSA-N 272.146 1.584 30 40 CDEB C#CCOc1ccc(CCNC(=O)NCCOC)cc1 69347900 RPPVAVGJNYIDPL-UHFFFAOYSA-N 276.336 1.187 30 40 CDEB C=C(Cl)CN(C)C[C@@H](O)COCCOC(C)C 69616896 ADVPMVCAYUCTKQ-GFCCVEGCSA-N 265.781 1.473 30 40 CDEB C=CCNC(=O)NC(=O)[C@@H](C)Nc1cnn(C(C)(C)C)c1 97140018 MLBLARUNLDEWLH-SNVBAGLBSA-N 293.371 1.450 30 40 CDEB Cc1cccc(O[C@@H](C)C(=O)NC2(C#N)CCOCC2)c1 96406418 NXWGDPMZYQVOMG-ZDUSSCGKSA-N 288.347 1.951 30 40 CDEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\C(=O)NC(N)=O 33938388 MLLMQXXORLUJQT-ISYFCUESSA-N 250.298 1.133 30 40 CDEB C=CCN1C[C@H](C(=O)Nc2nc(CC)c(C)s2)CC1=O 72397988 DSVLSAUWXNMYEE-SNVBAGLBSA-N 293.392 1.987 30 40 CDEB C=CCNC(=S)NC[C@H](O)COCc1ccccc1 36640187 GZZBXJVAOMBDPU-ZDUSSCGKSA-N 280.393 1.214 30 40 CDEB C/C(=N\O)c1ccc2c(c1)OCCOCCOCCO2 5638762 GCRKULVOVRKEKU-RVDMUPIBSA-N 281.308 1.689 30 40 CDEB CCOC(=O)N1CCN([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 16682947 ALCHYENEIWGTJQ-UPHZDTRWSA-N 281.356 1.389 30 40 CDEB CC(C)(C)c1nnc(NN)n(/N=C/c2ccccc2)c1=O 16740016 DUNAJVLVSZAHML-CXUHLZMHSA-N 286.339 1.104 30 40 CDEB N#Cc1c(N)nc(C(=O)c2ccccc2)c(C#N)c1N 19204401 DKPDNQUBUYDLPG-UHFFFAOYSA-N 263.260 1.220 30 40 CDEB CCN1CCN([C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 19846929 RRJMDPLOLIGYDP-ZDUSSCGKSA-N 286.379 1.523 30 40 CDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F 18081629 OHUBSJIIHZDXQL-ZDUSSCGKSA-N 293.294 1.757 30 40 CDEB C=C(C)C#C[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)C(C)C 1641815 OIPYMFMOSBQFCM-DOTOQJQBSA-N 291.391 1.590 30 40 CDEB Cc1cn2c(n1)CC[C@@H](NC(=O)C1(C#N)CCC1)C2 72290091 HFHDWSGVJVGSCC-LLVKDONJSA-N 258.325 1.316 30 40 CDEB N#Cc1ccc(C(=O)CSc2nnc(N)s2)cc1 3221300 BRUJEZPNONUVNN-UHFFFAOYSA-N 276.346 1.967 30 40 CDEB C[C@@H](CC#N)NS(=O)(=O)Cc1ccc(F)cc1 58268641 CGCPKJKEPUWBHI-VIFPVBQESA-N 256.302 1.547 30 40 CDEB C#CCCOC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 48868138 KHUMYTQKCRXDPO-UHFFFAOYSA-N 257.245 1.093 30 40 CDEB C=CCn1c(=O)c2ccccc2n2c(S)nnc12 6054423 HOAFKCJEEQOECV-UHFFFAOYSA-N 258.306 1.519 30 40 CDEB Cc1nc(=O)c(C#N)nn1-c1ccc(C(F)(F)F)cc1 5274200 UQXSIVQJTXTWOR-UHFFFAOYSA-N 280.209 1.826 30 40 CDEB N#CC1(NC(=O)Cc2ccc3c(c2)CCO3)CCC1 65566137 XHQOJFQVSJBNCV-UHFFFAOYSA-N 256.305 1.726 30 40 CDEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccccc1F 65605027 GQTLOHBDPNTEQE-LLVKDONJSA-N 250.317 1.948 30 40 CDEB Cc1n[nH]c(N/N=C/c2c(F)cccc2Cl)nc1=O 5593596 XGJCOGAOERDFBA-LHHJGKSTSA-N 281.678 1.712 30 40 CDEB C[C@@H]1C(C#N)(C#N)[C@@H](NN(C)C)C[C@@H](C)C1(C#N)C#N 19172510 HNRKSQOOEKHDGT-WOPDTQHZSA-N 270.340 1.164 30 40 CDEB CC(=O)NC[C@@H]1CCCN(c2ncccc2C#N)C1 67385110 QLHLSDFNZWPCSC-LBPRGKRZSA-N 258.325 1.306 30 40 CDEB N#Cc1ccc(C2=CSC3=NS(=O)(=O)CCN23)cc1 7717083 TTZVAUGMFKHCQJ-UHFFFAOYSA-N 291.357 1.605 30 40 CDEB CCOC(=O)/C(C)=N\Nc1ccccc1[N+](=O)[O-] 16102056 SVMLUPDEOYWXDG-WQLSENKSSA-N 251.242 1.946 30 40 CDEB COc1cccc(OCCn2cnc(C#N)c2C#N)c1 97146129 MCBWDEDFZLNXEV-UHFFFAOYSA-N 268.276 1.714 30 40 CDEB C[C@H]([C@@H](C)S(C)(=O)=O)N(C)Cc1ccc(C#N)cc1F 71904623 GGQYVLSORNQSCU-GHMZBOCLSA-N 298.383 1.951 30 40 CDEB COC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(C)=O 39259234 VTRAVDQEUZEGOT-JLHYYAGUSA-N 265.225 1.125 30 40 CDEB CCCCCN1C(=O)/C(=N\NC(N)=S)c2ccccc21 46084993 MIGMEAPKKHDRNR-VBKFSLOCSA-N 290.392 1.761 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)C=O 225656592 YYEXZRYRMIUMTQ-BFHYXJOUSA-N 277.345 1.604 30 40 CDEB N#CCn1ncc2ccc(Br)cc2c1=O 95095825 NQIDVLKPFYJCBG-UHFFFAOYSA-N 264.082 1.683 30 40 CDEB N#Cc1cc(F)ccc1NC(=O)N[C@H](CCO)C1CC1 96459647 UBNNBSGJYJAJQT-CYBMUJFWSA-N 277.299 1.980 30 40 CDEB N#Cc1nn(-c2ccc(F)cc2)nc1N1CCCC1 256045928 BTIKSWIPQRQSPF-UHFFFAOYSA-N 257.272 1.878 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)CCC(=O)[C@]3(C)C[C@@H]12 5520634 JPWMRQZYTCWJHW-ZKOAOSJTSA-N 264.321 1.614 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C[C@H](O)O[C@H](O)[C@]3(C)C[C@@H]12 5208640 PYINVOHSOZSEPB-HIFNMGDJSA-N 282.336 1.194 30 40 CDEB CN(C)/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 5586253 IZLFKOBWIDEZKB-GXDHUFHOSA-N 278.312 1.327 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC2(CC1)OCCO2 28068515 FAELXLSUGSELON-UHFFFAOYSA-N 289.291 1.810 30 40 CDEB CCc1nccn1CC1CN(c2cnccc2C#N)C1 2087122373 BJOJGYKBKIHMOO-UHFFFAOYSA-N 267.336 1.849 30 40 CDEB CCCCCCC[C@]1(C)NC(=O)N(CC(N)=O)C1=O 101662143 OZXLLEXCQKWGCJ-ZDUSSCGKSA-N 269.345 1.143 30 40 CDEB C=C(C)COC(=O)Cc1n[nH]c(=O)c2ccccc12 12399980 DNSRJETWZYTOTL-UHFFFAOYSA-N 258.277 1.585 30 40 CDEB CC(C)[C@H]1O[C@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C 101040228 YFTCCNUPLDVNDH-SVBLFDIKSA-N 272.308 1.945 30 40 CDEB C[C@@H]1C[C@H](OC(=O)CNc2ccc(C#N)cc2)C(=O)O1 62591006 VMAADFYZMHSDRB-SKDRFNHKSA-N 274.276 1.217 30 40 CDEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)cc2O)nc1 4047975 VMBSMRLYXJOQEZ-MKMNVTDBSA-N 274.236 1.847 30 40 CDEB C=CCNC(=S)N(CCCC)[C@H]1CCS(=O)(=O)C1 4305075 IRCUHKYGWXRUHD-NSHDSACASA-N 290.454 1.336 30 40 CDEB N#CCCNC(=O)CN1CC[C@@H](c2ccccc2)C1 69633227 QPOGYIKEAZSGRH-CQSZACIVSA-N 257.337 1.506 30 40 CDEB C=CCC[C@H](O)CN1CCC(N2CCCC2=O)CC1 97015256 HJCVKHNNPSGNFX-AWEZNQCLSA-N 266.385 1.400 30 40 CDEB C#CCOC(=O)c1ccc(N2C[C@H](C)O[C@H](C)C2)nc1 95949085 QXWFYYJGLBZLKV-TXEJJXNPSA-N 274.320 1.485 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)C#N 218379051 MXAMCZILEWHIPQ-AGIUHOORSA-N 264.350 1.117 30 40 CDEB O=C1CSC(N/N=C\c2c[nH]c3ccccc23)=N1 71772821 KHHBZEAUYOMXLV-NSIKDUERSA-N 258.306 1.721 30 40 CDEB C#CCn1cc(CN(C)c2cc(OCC)ncn2)cn1 195567133 FOSKLTPIJRWRTN-UHFFFAOYSA-N 271.324 1.341 30 40 CDEB COC[C@H](C)Oc1c(N)cc(C#N)n1C[C@H]1CCCO1 225877247 FFESMGHYNSSJNG-CMPLNLGQSA-N 279.340 1.535 30 40 CDEB CC(C)Oc1cncc(C(=O)N2CC[C@@H]3O[C@H]3C2)c1 242701757 WOHJUKWFYCYWRY-STQMWFEESA-N 262.309 1.482 30 40 CDEB C=CCCC[C@H](C)NC(=O)N1CC[C@@H](S(C)(=O)=O)C1 252484015 FMDSVNHSECLPLQ-NWDGAFQWSA-N 288.413 1.560 30 40 CDEB COC(=O)c1ccccc1Cn1cccc(C#N)c1=O 96009608 ATBJBZANONCARZ-UHFFFAOYSA-N 268.272 1.555 30 40 CDEB CCOC(=O)[C@H](Cc1c[nH]c2cc(OC)ccc12)[N+](=O)[O-] 1772715342 ZTBNIWUERXKFSU-ZDUSSCGKSA-N 292.291 1.927 30 40 CDEB COc1ccc(C(=O)[C@H]2[C@@]3(C#N)C(=N)N=C(O)[C@@]23C#N)cc1 208313018 CGRVGLMTBACJTE-TUKIKUTGSA-N 294.270 1.475 30 40 CDEB N#Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2CN)cc1 89107801 SNOISXPAVHYUOW-JSGCOSHPSA-N 293.392 1.354 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]3[C@@](C)(O)CC[C@]34O[C@]4(C)CC[C@H]12 2061000500 IFWNFKWDSMXFLK-GMMWVKMPSA-N 264.321 1.567 30 40 CDEB CCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O 101936324 CVAJUNCWLPNRTM-UHFFFAOYSA-N 278.356 1.404 30 40 CDEB C[C@@H]1O[C@@]23CCCC[C@H]2[C@@]2(C#N)C(=N)N=C(O3)[C@@]12C#N 102516167 VBDWMGGEXKKEPA-OOUKEXCNSA-N 270.292 1.731 30 40 CDEB Nc1cccnc1NC(=O)/C(O)=C/C(=O)c1ccccc1 108522619 UDJYKAZXMNGPCC-LCYFTJDESA-N 283.287 1.927 30 40 CDEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1C 12377704 BEENYZWHHNQTFC-ICFTUWFRSA-N 291.376 1.883 30 40 CDEB CCOCCN1CCN(c2ccc(C#N)cn2)CC1 57755089 JYVJZTPOSJQOEM-UHFFFAOYSA-N 260.341 1.112 30 40 CDEB CN(C(=O)c1ccc([S@@](C)=O)cc1)C1(C#N)CCC1 49314068 PITQDCPMJWKOKX-IBGZPJMESA-N 276.361 1.942 30 40 CDEB Cc1cccc(N2CCN(C(=O)C(C)(C)C#N)[C@H](C)C2)n1 71908098 AOTZDOZEQZCVGD-CYBMUJFWSA-N 286.379 1.977 30 40 CDEB C#CCOc1ccc(F)cc1NC(=O)NC[C@@H](O)C(C)C 96435305 NDRUWMUQSRHOTK-CYBMUJFWSA-N 294.326 1.976 30 40 CDEB C=C[C@H](C)NC(=O)NC[C@@](C)(O)c1ccc(F)cc1 95442765 KRIOWNRETXYIAP-IINYFYTJSA-N 266.316 1.907 30 40 CDEB N#Cc1cccnc1N(CCCO)Cc1cccnc1 95428369 DMCGCSCPQLAOTG-UHFFFAOYSA-N 268.320 1.737 30 40 CDEB CCOC(=O)[C@@H]1CCCN(Cc2cc(C#N)n(C)c2C)C1 89983575 BMASAJGMXLWMEH-CYBMUJFWSA-N 289.379 1.980 30 40 CDEB N#C/C(=N/NC(=N)N)c1cccc(Cl)c1Cl 34098298 BXDSJOGMJUKSAE-CHHVJCJISA-N 256.096 1.704 30 40 CDEB C=CCNC(=O)C(=O)Nc1c(C)nn(CC(C)C)c1C 49548995 LIEFRTAPEMLCBI-UHFFFAOYSA-N 278.356 1.397 30 40 CDEB COCCn1nc(OCc2ccccc2)c(C#N)c1N 225838021 GYNLDRNJEZXRLG-UHFFFAOYSA-N 272.308 1.562 30 40 CDEB Cc1cc(N2CCN(c3ccc(C#N)cn3)CC2)ncn1 609502898 XJDIWUHTRDFNJK-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB C=CCO[C@H]1C[C@H]2C[C@H]1N(C(=O)c1cnoc1C)C2 252008397 QGWUZOVHUOVNFY-RTXFEEFZSA-N 262.309 1.789 30 40 CDEB CC(/C=N/Nc1nc(=O)[nH]nc1C)=C\c1ccccc1 114281 YDMPHXIPQYANGK-BPNXTJCCSA-N 269.308 1.975 30 40 CDEB C=CCN1C(=O)/C(=C/c2ccc(C#N)cc2)C(=O)NC1=S 1097164 HZNOWOWDPKABHI-XYOKQWHBSA-N 297.339 1.371 30 40 CDEB COc1ccccc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 4545147 KMGHHKXNNCLNOS-GTEBWCFBSA-N 296.326 1.836 30 40 CDEB C=CCCC(=O)NC1CN(c2ncnc3ccsc23)C1 1775976378 ZQIIMJGGRUCWSL-UHFFFAOYSA-N 288.376 1.962 30 40 CDEB Cc1ccc(N2CCN(c3cccc(C#N)n3)CC2)nn1 596198731 SROKJPKOGLIFEI-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB C=CCn1ccc2c(OCC(N)=O)cccc2c1=O 4584205 PRHLZWLTTDMHES-UHFFFAOYSA-N 258.277 1.052 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1cccc(-c2noc(C)n2)c1 102708169 CQXLWIXNOLOVDW-NSHDSACASA-N 284.275 1.114 30 40 CDEB Cc1cc(/C=N\O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 100254214 FJUUHAMASJQFPR-NVNXTCNLSA-N 293.348 1.550 30 40 CDEB C[C@@H](C#N)CN(C)C(=O)CCNC(=O)OC(C)(C)C 57309010 VLRATUQJBOVNTF-JTQLQIEISA-N 269.345 1.519 30 40 CDEB CN(CCCc1n[nH]c(N)c1C#N)c1cccc(F)c1C#N 58330594 NLBYJZITQUVBNN-UHFFFAOYSA-N 298.325 1.943 30 40 CDEB C/N=C(\NC)NCc1ccnc(OC2CCCC2)c1 58326848 ZYWXQLWLKWBPPZ-UHFFFAOYSA-N 262.357 1.698 30 40 CDEB N#CCN(CC#N)C(=O)c1cccc(CN2CCCC2)c1 58380105 XLRIVTLLIQDKJK-UHFFFAOYSA-N 282.347 1.772 30 40 CDEB CN1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)CC1 23249125 OLDBOQOQQMVPDS-UHFFFAOYSA-N 292.770 1.398 30 40 CDEB CCN(CC)C(=O)Cn1c(C)nnc1-c1cccc(C#N)c1 96416380 GLFLRCSFIUEARL-UHFFFAOYSA-N 297.362 1.994 30 40 CDEB CCCN/C(N)=N/Cc1cccc(OCCOC)c1 71847237 IQMXZFMDPDSGBC-UHFFFAOYSA-N 265.357 1.526 30 40 CDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCN(C)CC1 71825449 JUJNIQAJZLGZAD-GFCCVEGCSA-N 273.336 1.100 30 40 CDEB N#Cc1ccc(C(=O)NCC(=O)Nc2ccsc2)cc1 72294988 KUSOXYWAJBAOCB-UHFFFAOYSA-N 285.328 1.988 30 40 CDEB C#CCN(CC1CC1)C(=O)c1cc([N+](=O)[O-])cnc1N 97376064 QFVMELIGZWVXTD-UHFFFAOYSA-N 274.280 1.057 30 40 CDEB C=CCOC1CCN(C(=O)CCN2CCOC2=O)CC1 84638166 NLZYRGKCIOHZSJ-UHFFFAOYSA-N 282.340 1.022 30 40 CDEB CN(C)C(=O)[C@H]1CCCN1c1cccc(F)c1C#N 73109621 KATBPZMEXGDHTL-CYBMUJFWSA-N 261.300 1.754 30 40 CDEB CCCOCc1ccccc1C/N=C(/N)N1CCOCC1 95948336 VJHYSUFQFSUVKC-UHFFFAOYSA-N 291.395 1.760 30 40 CDEB C=CCn1ncc(S(C)(=O)=O)c1Br 218305903 KZUDOURQODATJQ-UHFFFAOYSA-N 265.132 1.235 30 40 CDEB CCOC[C@@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218411364 VXUOCSCKCWWYRI-RDBSUJKOSA-N 297.351 1.883 30 40 CDEB C[C@H]1CN1C1=C(Cl)C(=O)C(N2C[C@@H]2C)=C(Cl)C1=O 43920099 OKDXDGSMWHKQBD-HSJWDJMNSA-N 287.146 1.447 30 40 CDEB C[C@@]12CC[C@@H]3C[C@]1(C(N)=O)N(/N=C/c1ccccn1)C[C@]32C 245241330 ALEAAHWQTUYBPS-XMAPSUISSA-N 298.390 1.782 30 40 CDEB C=C(C)CSc1n[nH]c(=O)n1C[C@H]1CCCO1 68903486 ZTJQBPDTRIZCRL-SECBINFHSA-N 255.343 1.419 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1cccc(OC(F)(F)F)c1 101671882 XFRVGHNJUDILSB-SECBINFHSA-N 286.209 1.654 30 40 CDEB CN(C)CCCn1ccc(B2OC(C)(C)C(C)(C)O2)n1 694275555 JLDRHOWKAORPNB-UHFFFAOYSA-N 279.193 1.134 30 40 CDEB C/C(CC(=O)Nc1cc(C)ccc1C)=N/NC(=N)N 17211491 CNQQZBKDZPRCDL-YVLHZVERSA-N 261.329 1.491 30 40 CDEB C[C@H](Cn1cccn1)NC(=O)c1ccc(C#N)cc1 24804890 RUUOCYZAJCSMSU-LLVKDONJSA-N 254.293 1.573 30 40 CDEB C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)c1csnn1 1565549800 DKGGHRAIVFSSIF-IQJOONFLSA-N 265.338 1.344 30 40 CDEB NC(=S)N/N=C1\c2ccccc2-c2c(C(=O)O)cccc21 100684850 VUIVHOVYKBBEPO-GHRIWEEISA-N 297.339 1.951 30 40 CDEB C#CCNC(=O)C1CCN(c2ccc(Cl)cn2)CC1 32488714 QXPWOZFAOUBJPZ-UHFFFAOYSA-N 277.755 1.701 30 40 CDEB COc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1OC 139313 FKZBBBXXTCVBEY-UHFFFAOYSA-N 289.316 1.988 30 40 CDEB Cc1nc([N+](=O)[O-])c(Br)n1CCC#N 2555750 DFDZIMWEKUXHMN-UHFFFAOYSA-N 259.063 1.776 30 40 CDEB N#Cc1c2c(c(N)oc1=O)[C@@H](c1ccccc1)CC(=O)N2 6001675 PEUSHLRJQDYQSJ-SECBINFHSA-N 281.271 1.568 30 40 CDEB C[C@](C#N)(NC(=O)CN1CCc2sccc2C1)C1CC1 54670493 JBOJAJRDCIQYJQ-OAHLLOKOSA-N 289.404 1.915 30 40 CDEB N#CCc1ccc(/N=N\c2c(N)nc(N)nc2O)cc1 104090978 WEUYMGBADGRXDA-HNENSFHCSA-N 269.268 1.828 30 40 CDEB C/N=C(\NC)NCC1(c2ccccc2OC)CCOCC1 58184977 QGCWLPRDEIOKPL-UHFFFAOYSA-N 291.395 1.538 30 40 CDEB CC/N=C(\NCC)NCc1nnc2n1CCCCC2 69656073 ITXFHUNTHFHZEK-UHFFFAOYSA-N 264.377 1.080 30 40 CDEB C=CCNC(=O)[C@H](C)N1CCC[C@H](C(F)(F)F)C1 65564140 KTCCYOSYSJRLRN-UWVGGRQHSA-N 264.291 1.951 30 40 CDEB CCOC(=O)[C@H]1C(=S)NC(=O)[C@H](C#N)C12CCCCC2 4601765 PMRXCQSAOKXJGK-VHSXEESVSA-N 294.376 1.713 30 40 CDEB CN(C)/N=C/C=C1/CCC/C(=C\C=N\N(C)C)C1=O 96297846 XIWHXRYDQOIGFX-XXFZOSRMSA-N 262.357 1.687 30 40 CDEB N#CCN1CCC(CNC(=O)[C@@H]2COc3ccccc32)CC1 96449611 PJLXPQNHMAWVCU-OAHLLOKOSA-N 299.374 1.514 30 40 CDEB CNC(=O)[C@@H]1CCCN(c2cccc(F)c2C#N)C1 71894541 WZOJBQXSPHJIRR-SNVBAGLBSA-N 261.300 1.660 30 40 CDEB N=C1C=CC(=C2C=CC(=O)C=C2)NN1CCCC(=O)O 35643808 YCZLPQNMWKFYPQ-UHFFFAOYSA-N 273.292 1.154 30 40 CDEB Cc1cc(C(F)(F)F)nc(SCC(=O)NO)n1 217596945 RBCGHWPDUWNWSB-UHFFFAOYSA-N 267.232 1.401 30 40 CDEB C=CCn1c(SCC(=O)O)nnc1C(C)(C)C 41361824 RNPBZTYFKYLLBY-UHFFFAOYSA-N 255.343 1.938 30 40 CDEB Cn1nc(C#N)c2c1CN(C(=O)c1ccsc1)CCC2 96254414 ZYLWFOVMWGBGOU-UHFFFAOYSA-N 286.360 1.942 30 40 CDEB COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)ON=C2C)c1O 96193235 ULBONERXQRSAIC-WTKPLQERSA-N 278.220 1.625 30 40 CDEB C=C1C[C@@H](S(=O)(=O)CC)C[C@]1(C#N)C(=O)OCC 96532254 BJYNFUDIBWFNHS-ZYHUDNBSSA-N 271.338 1.213 30 40 CDEB C=CCO[C@@H]1C[C@H]2CN(Cc3ccccn3)CCN2C1 96110684 JFGWDQKGGSGPOY-JKSUJKDBSA-N 273.380 1.543 30 40 CDEB N/C(=N/CCOc1cccc(Cl)c1)N1CCOCC1 252510957 ZSQTXPGGQWJGRQ-UHFFFAOYSA-N 283.759 1.366 30 40 CDEB C#CCn1c(=O)c(C(=O)OCC)c(O)c2ccc(C)nc21 100066829 GKIRTYSXPDPKQW-UHFFFAOYSA-N 286.287 1.220 30 40 CDEB in-vitro C=CCNC(=S)NN=C(c1ccccn1)c1ccccn1 5600917 CNLFYLAQQOXGFU-UHFFFAOYSA-N 297.387 1.879 30 40 CDEB N#Cc1ccnc(N2CCN(C(=O)c3ccccn3)CC2)c1 29207684 WPNXGEQXZFHRLH-UHFFFAOYSA-N 293.330 1.311 30 40 CDEB C=CCCn1ccn(Cc2ccc(F)cc2)c(=O)c1=O 2086954062 VBOBFMWIVKWMOU-UHFFFAOYSA-N 274.295 1.774 30 40 CDEB O=C1CCCC2=C1[C@@H](c1cccnc1)n1ncnc1N2 66954 WLMIRIYXAIVHCD-CYBMUJFWSA-N 267.292 1.695 30 40 CDEB N#Cc1oc2ccccc2c1NC(=O)CN1CCOCC1 40473169 CDBJCXXKOBMSJM-UHFFFAOYSA-N 285.303 1.575 30 40 CDEB N#Cc1ncn(CC(=O)c2sccc2Br)n1 40543246 VXBMERGDYXQHTP-UHFFFAOYSA-N 297.137 1.857 30 40 CDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1ccccc1F 102438280 SDCIDWSKLKIXQF-SRXBQZRASA-N 293.294 1.757 30 40 CDEB CN1CCC(C#N)(NC(=O)/C=C/c2ccccc2)CC1 78603854 ZNIUWDSXXGXGCX-BQYQJAHWSA-N 269.348 1.804 30 40 CDEB CN(C)C(=NCCCN1CCCCCC1)N(C)C 104155541 FMXYEHMFSCCOBE-UHFFFAOYSA-N 254.422 1.732 30 40 CDEB C=CCn1ccn(-c2ccccc2Cl)c(=O)c1=O 22726105 PQMUNESITSPQAX-UHFFFAOYSA-N 262.696 1.839 30 40 CDEB CC[C@@](NC(=O)c1ccc(C#N)cc1)(C(N)=O)C(C)C 97237927 VTKZWZRFUGKRBD-HNNXBMFYSA-N 273.336 1.578 30 40 CDEB CC/N=C(/NCCOC)N[C@H]1C[C@@H]1c1cccc(F)c1 84668066 WKGKDOVJHPFBKM-KGLIPLIRSA-N 279.359 1.883 30 40 CDEB CC(C)COC(=O)[C@H](C)NC(=O)c1cc(C#N)c[nH]1 95449164 AZZMQSJGIYOFQT-VIFPVBQESA-N 263.297 1.204 30 40 CDEB C=CCn1nnnc1S[C@H](CCCC)C(=O)OC 71922145 KZYSAORDUWAZPN-SECBINFHSA-N 270.358 1.683 30 40 CDEB N#Cc1csc(CNc2ccn(CCC(N)=O)n2)c1 89884721 FAVOFYBRVHVNMQ-UHFFFAOYSA-N 275.337 1.304 30 40 CDEB COC(=O)N1C=C[C@@H]2C(C)=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 45069408 NNRLQSHJFYVKPQ-NEPJUHHUSA-N 293.286 1.594 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2c1ncccn1 96056520 CFINKBPLAVWVHV-VXGBXAGGSA-N 258.325 1.232 30 40 CDEB C=CCN1CCC[C@@]12CCCN(C(=O)[C@@H]1CCCO1)C2 96214868 XSZMLNRZLFLXSI-GOEBONIOSA-N 278.396 1.808 30 40 CDEB CCN(CC)c1nn(-c2ccccc2OC)nc1C#N 256047490 MRWRLODIUVWMIU-UHFFFAOYSA-N 271.324 1.994 30 40 CDEB CC1(C)OB(c2ccc(F)c(F)c2O)OC1(C)C 306512067 OTLMATJLRMWZSU-UHFFFAOYSA-N 256.057 1.970 30 40 CDEB C#CCNC(=O)Nc1c[nH]c2cc(Cl)ccc2c1=O 13565964 VTILQQOYPIBKOB-UHFFFAOYSA-N 275.695 1.936 30 40 CDEB N/C(=N\OC(=O)c1ccccc1Cl)c1ncon1 13633641 WEUXMDZSMVLHLK-UHFFFAOYSA-N 266.644 1.200 30 40 CDEB C[C@@H](C#N)Sc1nnc(-c2cccs2)n1N 11592016 DFCDGZMXNIMRJY-LURJTMIESA-N 251.340 1.725 30 40 CDEB C=CCN1CCOC[C@@]2(C1)CN(CC1CCCC1)CCO2 2055816021 APBNMUZQDDDGKR-QGZVFWFLSA-N 294.439 1.766 30 40 CDEB CCOC(=O)Cc1nn(CC#N)c(=O)c2ccccc12 161326 VSAMVTQRKTVMHH-UHFFFAOYSA-N 271.276 1.026 30 40 CDEB Cc1nn(CC(=O)Nc2cccc(C#N)c2)c(C)c1[N+](=O)[O-] 2632416 GFEZRXYBTIQMMA-UHFFFAOYSA-N 299.290 1.919 30 40 CDEB Nn1cnnc1N/N=C/c1cccc2ccccc12 4596753 OIDLMFANXLQYPW-OVCLIPMQSA-N 252.281 1.591 30 40 CDEB C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H](O)CC[C@@H](O)[C@@H]12 4831267 AOMIEBNQFOURPP-VQJWOFKYSA-N 250.338 1.824 30 40 CDEB CCNC1=NN/C(=C2\C=C/C(=N\C(C)=O)C=C2F)CS1 103321965 ALPIZLNXKFCQAY-BVXVVYCSSA-N 294.355 1.868 30 40 CDEB C=CCNC(=O)Cn1nnc(-c2cc3ccccc3o2)n1 69433702 SFWCLYWWIVYHKW-UHFFFAOYSA-N 283.291 1.389 30 40 CDEB O=C(ON1C(=O)CCC1=O)c1cc2ccccc2[nH]1 100362694 WZLYEHCTERUYTR-UHFFFAOYSA-N 258.233 1.389 30 40 CDEB Cn1nnnc1S[C@H]1CCCCCC/C1=N/O 100965020 DMIRMLMMOVEXNM-RILYUOAZSA-N 255.347 1.855 30 40 CDEB CC1=NNC(=O)[C@@H]1[C@@H](c1cccs1)C(C#N)C#N 104815684 VXCYKCCMEOGCCC-WDEREUQCSA-N 258.306 1.617 30 40 CDEB O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2cccnc2)o1 3238080 BPEXFQXBSJAHQT-NTUHNPAUSA-N 291.292 1.903 30 40 CDEB O=C1C[C@@H](/C(O)=N/c2ncn[nH]2)CN1CCc1ccccc1 26263416 DPXNIIUWVLINGW-GFCCVEGCSA-N 299.334 1.484 30 40 CDEB CC(=O)c1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)s1 26270333 XDJVYEXRTLCPDT-UHFFFAOYSA-N 285.288 1.669 30 40 CDEB C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccccc1C#N 3219550 CDSJLNQNFUEZRM-KOLCDFICSA-N 258.277 1.696 30 40 CDEB C[C@@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C#N)c1 11371442 XSOXRORBCRDKDN-SNVBAGLBSA-N 283.287 1.908 30 40 CDEB COCCN(CCC#N)S(=O)(=O)c1ccccc1OC 69778643 ZXBPQWAAIDHZPG-UHFFFAOYSA-N 298.364 1.246 30 40 CDEB C=CCNC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1 6786708 FYOQATCGUSTEDU-UHFFFAOYSA-N 295.770 1.513 30 40 CDEB ON=Cc1ccc(O)c(I)c1 408904534 LBJVBLYOAWYPRN-UHFFFAOYSA-N 263.034 1.805 30 40 CDEB C#CC1(OC[C@@H](O)CN2C[C@H](C)O[C@@H](C)C2)CCCCC1 35075004 YFFWGZAYVYKKBR-JYJNAYRXSA-N 295.423 1.809 30 40 CDEB CNC(=NCC1CCN(CC(F)(F)F)CC1)NC 187116735 DVTSVMCMXKSBGT-UHFFFAOYSA-N 266.311 1.056 30 40 CDEB C=CCN1CC[C@]2(CCCN(C[C@@H]3CCOC3)C2)C1=O 96224054 YVWPKONUCFKMLR-HOCLYGCPSA-N 278.396 1.523 30 40 CDEB N#C[C@]1(CO)COCC(c2ccccc2)(c2ccccc2)N1 247777867 YPQVOSCSSQYABU-KRWDZBQOSA-N 294.354 1.805 30 40 CDEB CCOC(=O)/C(=N/Nc1cccc(Cl)c1)C(=O)C#N 1554503640 YZPAQQNOOKDYDD-LFIBNONCSA-N 279.683 1.764 30 40 CDEB C#CCNC(=O)c1cnn(-c2ccccc2F)c1C 12977628 VMPBSIVITQAIMA-UHFFFAOYSA-N 257.268 1.683 30 40 CDEB C=CCNC[C@]1(O)CCCN(Cc2ccc(F)cc2)C1=O 15074429 VICZVTAKJUTNSI-MRXNPFEDSA-N 292.354 1.455 30 40 CDEB CC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1O 206185708 GEJWAMMTAUXZHT-UHFFFAOYSA-N 262.114 1.894 30 40 CDEB C=CCn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O 4341808 IWJWSUIBHHCNET-UHFFFAOYSA-N 287.710 1.817 30 40 CDEB COc1ccc(CCN2C[C@@H](C#N)CC2=O)cc1OC 11894032 DHMNZYBLJXDOQP-GFCCVEGCSA-N 274.320 1.618 30 40 CDEB C[C@@H](Oc1ccc(F)cc1)/C(O)=N/c1ncn[nH]1 23142909 HLQBTNUHSQUGRS-SSDOTTSWSA-N 250.233 1.999 30 40 CDEB N#C[C@@H](C(=O)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCC1 107576141 JLSJXJKXERXSRH-CYDGBPFRSA-N 260.337 1.754 30 40 CDEB CN(CCC#N)S(=O)(=O)NC1CCCCCC1 28083016 LVFYMJVLYPQRCA-UHFFFAOYSA-N 259.375 1.389 30 40 CDEB CCN(CC)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 36397933 MLAGEKWUUQNAOQ-UHFFFAOYSA-N 287.367 1.537 30 40 CDEB C#Cc1cccc(NC(=O)c2ccc(=O)n(C)n2)c1 29480011 QIPZXOGWVBHTRE-UHFFFAOYSA-N 253.261 1.014 30 40 CDEB Cc1nc(C(=O)N2CCC[C@H]2[C@@H]2CCCN2C)ccc1C#N 69569152 MHYVDIZJDGVZAU-HOTGVXAUSA-N 298.390 1.961 30 40 CDEB C[C@H](NC(=O)c1cccs1)C(=O)N(CC#N)C1CC1 49426061 VOQFVOPOPXWIAD-VIFPVBQESA-N 277.349 1.381 30 40 CDEB C/N=C(/S)NC[C@H](O)c1ccc([N+](=O)[O-])cc1 13683880 KNVIEYXAQBVYOQ-VIFPVBQESA-N 255.299 1.133 30 40 CDEB N#Cc1ccc(OCCN2CCC[C@H]2Cn2cncn2)cc1 69601222 GEYMBKCUBSRKNF-HNNXBMFYSA-N 297.362 1.693 30 40 CDEB COc1cc(NC(=O)C[n+]2cccc(O)c2)cc(OC)c1 6169969 ZVJOYSWVZMTJOO-UHFFFAOYSA-O 289.311 1.336 30 40 CDEB CN1CCC[C@@]2(C1)CN(c1cccc(C#N)c1)CCO2 63527688 QCAIHBGAQLIXRY-MRXNPFEDSA-N 271.364 1.859 30 40 CDEB Cc1nnc(N/N=C/c2ccc(O)cc2O)s1 4476338 XUPIKTSABQTWFF-VZUCSPMQSA-N 250.283 1.704 30 40 CDEB NC(=S)/C(=N/Nc1ccccc1F)C(=O)N1CCCC1 4476679 NCHFEWLAFVTQRZ-BOPFTXTBSA-N 294.355 1.502 30 40 CDEB C=CCc1ccc(OCC(=O)NCC(=O)OC)c(OC)c1 14014423 SMNUCGNVSYEBLG-UHFFFAOYSA-N 293.319 1.092 30 40 CDEB C=CCNC(=S)N/N=C/c1ccc(OC(C)=O)cc1 4510476 CLKPJHPTKGCZOB-OQLLNIDSSA-N 277.349 1.596 30 40 CDEB C#CCNC(=O)CSc1nc(N)c2ccsc2n1 8164004 SJNWULLUQWOERP-UHFFFAOYSA-N 278.362 1.115 30 40 CDEB CCc1oc(C(=O)OC)cc1Cn1cnc(C#N)c1C#N 97050344 MMXYFWGYJKAUEQ-UHFFFAOYSA-N 284.275 1.617 30 40 CDEB CCn1cc(C#N)c(=O)n(C[C@@H]2CC2(Cl)Cl)c1=O 22417427 GAJGEJAWXZZTQY-QMMMGPOBSA-N 288.134 1.095 30 40 CDEB C/N=C(/NCCC(=O)N(C)C)N[C@H](C)c1ccc(C)o1 95959830 CENOPPNODSVONH-LLVKDONJSA-N 280.372 1.292 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C(=O)O 218350020 YWCPAKUHKWWENN-JBLDHEPKSA-N 299.735 1.445 30 40 CDEB CN(CCC#N)S(=O)(=O)N1CCc2ccccc21 32765363 IWOQDFKKFAHCPL-UHFFFAOYSA-N 265.338 1.139 30 40 CDEB C#Cc1cccc(NC(=O)[C@H]2CCN(C)C(=O)C2)c1 44373153 WKTXIUJUHMVHNP-LBPRGKRZSA-N 256.305 1.475 30 40 CDEB CCCN(C)S(=O)(=O)/N=C(\O)CC(C)(C)C 96466510 JOAHHAXHCFJCJN-UHFFFAOYSA-N 250.364 1.966 30 40 CDEB N#Cc1cccc(N2CCCN(C(=O)c3ccoc3)CC2)n1 97229747 IECOSHZUEAVDGE-UHFFFAOYSA-N 296.330 1.899 30 40 CDEB CC(=O)N1NC(=N)/C(=N\Nc2ccc(Cl)cc2)C1=N 5830671 JHUVVIAOGFCWJC-QNZUYYNSSA-N 278.703 1.429 30 40 CDEB CC1(C)OB(c2cc(C(F)(F)F)cnc2N)OC1(C)C 206111207 ZXQHPUDFZBGBOL-UHFFFAOYSA-N 288.078 1.982 30 40 CDEB C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@H](O)CCC(=C)[C@H]2[C@H]1O 253389137 WARLGNPQOLLDPR-HCZIRCDUSA-N 280.364 1.820 30 40 CDEB biogenic,in-vitro Cc1cc(/C=N\NC(N)=S)ccc1N1CCCC1 33497810 FWHKUGWXESCBJN-DHDCSXOGSA-N 262.382 1.762 30 40 CDEB N#Cc1ccc(N2C[C@H]3CN(c4ncccn4)C[C@@H]3C2)cn1 1888843281 VYKWSIZQAFRZCC-STQMWFEESA-N 292.346 1.316 30 40 CDEB C=CCCn1ccn(-c2ccc3c(c2)OCO3)c(=O)c1=O 2087046369 QSHCKJFSTYOIAH-UHFFFAOYSA-N 286.287 1.304 30 40 CDEB N#Cc1cccnc1NCc1cn(-c2ccncc2)nn1 1775972720 SIYRUHCESJTYKC-UHFFFAOYSA-N 277.291 1.541 30 40 CDEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccc(F)cc1 40468325 LPLNYZRJXMORHM-LLVKDONJSA-N 250.317 1.948 30 40 CDEB C/C(C[C@@](O)(c1nccn1C)C(F)(F)F)=N\O 40556177 MRJANEGMFNNSOV-RWNYKPJXSA-N 251.208 1.410 30 40 CDEB C#CCNC(=O)c1nn(-c2ccccc2)cc1OC 32738169 UCPDPQUYOUIAEY-UHFFFAOYSA-N 255.277 1.244 30 40 CDEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccsc2)C(=O)O1 102500508 RYWPDRBUCCDQJR-JDGPPOGSSA-N 262.286 1.976 30 40 CDEB COC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1 4129295 NYCPXMYSFJCORU-UHFFFAOYSA-O 271.296 1.399 30 40 CDEB Oc1ccccc1/C=N/Nc1ccc(N2CCOCC2)nn1 4728880 LCDAIYNOCKZROD-LFIBNONCSA-N 299.334 1.465 30 40 CDEB C/C(CC(=O)Nc1cc(C)ccc1C)=N\N=C(N)N 6486887 CNQQZBKDZPRCDL-LICLKQGHSA-N 261.329 1.281 30 40 CDEB CCC[C@@H]1CNCCN1Cc1cc(C#N)n(C)c1C 97162676 BQTBDIUWVFVQBV-CQSZACIVSA-N 260.385 1.779 30 40 CDEB N#Cc1ccc(CN2CCN(c3ncccn3)CC2)c(F)c1 12692704 WODLCTPWQMLIHQ-UHFFFAOYSA-N 297.337 1.810 30 40 CDEB C[C@H](C#N)CN(C)C(=O)CCNC(=O)OCC(F)(F)F 58323313 BYNSAXDRKXBYFT-MRVPVSSYSA-N 295.261 1.283 30 40 CDEB C#CCOC(=O)CCC(=O)n1nnc2ccccc21 2275826 CAWJKOQORNWVQJ-UHFFFAOYSA-N 257.249 1.028 30 40 CDEB CCCCCCCC(=O)N1CCC2(CC1)NC(=O)NC2=O 48532175 KQYXKSZGZYBXAW-UHFFFAOYSA-N 295.383 1.548 30 40 CDEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)[nH]1 409363367 VRFQUYNIHYCNHH-UHFFFAOYSA-N 282.303 1.929 30 40 CDEB CC#CCNC(=O)NCc1ccc(C)nc1N1CCCC1 96004743 POYYMTVGJWMJOO-UHFFFAOYSA-N 286.379 1.813 30 40 CDEB CCN1CCCN([C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)CC1 89977256 MJJQIQPOGAUKIT-HOCLYGCPSA-N 294.443 1.457 30 40 CDEB Oc1nncc(N/N=C/c2cccnc2)c1Br 31858805 ORCLETASDBDPGB-WLRTZDKTSA-N 294.112 1.786 30 40 CDEB CCN(CC#N)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 70461225 SUBSKXSKMSDTCU-NSHDSACASA-N 287.319 1.474 30 40 CDEB CCOC(=O)[C@@H]1C[C@@H](C)[C@@](C#N)(S(=O)(=O)CC)C1 96532271 DIVQBPDQSUGLSF-CKYFFXLPSA-N 273.354 1.293 30 40 CDEB C[C@@H](OC[C@H]1CO1)c1ccc(S(C)(=O)=O)cc1 95096346 LJATZALOQOIUPK-KOLCDFICSA-N 256.323 1.567 30 40 CDEB O=C1CS/C(=N/CC(=O)Nc2ccc(Cl)cc2)N1 15057281 XKJKJMOETRRZNM-UHFFFAOYSA-N 283.740 1.498 30 40 CDEB N#Cc1ccc(N2CCC(C(=O)Nc3cn[nH]c3)CC2)nc1 40512197 LLUASDZBOGAKOK-UHFFFAOYSA-N 296.334 1.531 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)Cn1ncc(=O)c2ccccc21 32776427 RKWSDLNQEVGPTG-INIZCTEOSA-N 298.346 1.451 30 40 CDEB C[C@@H](O)CN1CCN(Cc2ccc(F)cc2C#N)CC1 69950594 NIANZHQVKPDUET-GFCCVEGCSA-N 277.343 1.196 30 40 CDEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cccs1 32869523 ZSSUQUNHAQWORZ-MRVPVSSYSA-N 290.348 1.190 30 40 CDEB COC(=O)N1C=C[C@@H]2C=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 1711460 DXXCIEQGXVRDTN-QWRGUYRKSA-N 279.259 1.204 30 40 CDEB CCn1cc(-c2ccnc3c(C#N)cnn23)c(C)n1 2787412 RMKONCNLSYNCEI-UHFFFAOYSA-N 252.281 1.793 30 40 CDEB N#Cc1cccc(S(=O)(=O)NCc2ccco2)c1 7305959 WTLCOKLWSRJCRI-UHFFFAOYSA-N 262.290 1.630 30 40 CDEB Cc1c(/N=C\N(C)C)c(=O)n(-c2ccccc2)n1C 104117844 JKSJGGNPYRSDHF-GDNBJRDFSA-N 258.325 1.706 30 40 CDEB N#CCN(C(=O)[C@H]1COc2ccccc2O1)C1CC1 58305099 HDGRJHHTFSLMEW-CYBMUJFWSA-N 258.277 1.341 30 40 CDEB C=CCNC(=O)N[C@H](C)C(=O)NCc1ccccc1 49338856 CXFPKSDAWAKPJQ-LLVKDONJSA-N 261.325 1.177 30 40 CDEB N#Cc1ccsc1NC(=O)COC(=O)c1cnccn1 6486216 RWKCOVVVECPSLN-UHFFFAOYSA-N 288.288 1.205 30 40 CDEB C[C@](C#N)(NC(=O)CSc1cccc[n+]1[O-])C1CC1 5780132 IIVCLUXXNVTCIX-CYBMUJFWSA-N 277.349 1.221 30 40 CDEB C=CCSCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 95950121 XYUXSWPQPVJQPH-UHFFFAOYSA-N 290.344 1.770 30 40 CDEB C/N=C(\NCCCn1ccnc1C)NCC(C)(C)SC 95963200 VEWPWIMRWDJSGB-UHFFFAOYSA-N 297.472 1.888 30 40 CDEB CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1/C=N/CCO 68603106 BMQDCQRDTBOYRF-GULXKOIASA-N 259.309 1.397 30 40 CDEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1O 409329081 CPJZZLZDFQWZDU-MLPAPPSSSA-N 296.373 1.985 30 40 CDEB COCCCN1CC(=O)C(c2nc(C)cs2)=C1N 36047674 JADFGAVKCBEHRV-UHFFFAOYSA-N 267.354 1.000 30 40 CDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)C 217416055 UAJDKHIHIYAXJA-UHFFFAOYSA-N 298.364 1.669 30 40 CDEB C=CCn1nc([C@@H](C)C(=O)O)c2ccccc2c1=O 72209270 BDKNROARTKZIAV-SECBINFHSA-N 258.277 1.771 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(F)cc1 218579603 LFMUIXYSHJJYAH-SRVKXCTJSA-N 253.298 1.866 30 40 CDEB O=C(Cc1ccc(F)cc1)NCC#CCN1CCCC1 75164628 BBQWJFBYLUMGKX-UHFFFAOYSA-N 274.339 1.584 30 40 CDEB C#CCN1CCC[C@@H]1COC(=O)c1cnn(CC)c1 89305881 KOHJOKIPMTZVKS-CYBMUJFWSA-N 261.325 1.157 30 40 CDEB CCOC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 90607635 UENVGSPZVKCPHN-UHFFFAOYSA-N 275.308 1.953 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CO 15054064 VVTJHIHLGAFNHR-OPQSFPLASA-N 252.354 1.927 30 40 CDEB biogenic,in-vitro C=CCN1CCC[C@]12CCCN(C(=O)c1csnn1)C2 1615835457 YRMCOZLAKSZNTM-AWEZNQCLSA-N 292.408 1.795 30 40 CDEB CN(Cc1ccc(C(N)=O)cc1)C(=O)c1ccc(C#N)cc1 32764970 BDGPNKKYBBSVBS-UHFFFAOYSA-N 293.326 1.929 30 40 CDEB C#CCCOC(=O)c1ccc(CNS(=O)(=O)CC)cc1 79110444 JNPYTQSDFHCDOQ-UHFFFAOYSA-N 295.360 1.306 30 40 CDEB CC(=O)N1CC[C@@H](COS(=O)(=O)c2ccc(C)cc2)C1 79436868 RYSBQSLRPRNTEY-CYBMUJFWSA-N 297.376 1.569 30 40 CDEB in-vitro N#Cc1nncn1CC(=O)Nc1ccc(C(F)(F)F)cc1 52634212 UBKIDXACHIWMLX-UHFFFAOYSA-N 295.224 1.807 30 40 CDEB N#CC(C#N)[C@H](c1ccccc1)c1c(O)[nH]c(=S)[nH]c1=O 6648848 IGSSWQUEMAQXNK-JTQLQIEISA-N 298.327 1.933 30 40 CDEB O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1SCCO 6862854 LLIFUSWHJGIZMV-MKMNVTDBSA-N 293.308 1.153 30 40 CDEB CCn1c(=O)n(CCC(=O)OCC#N)c2ccccc21 12455008 IYMFFDDFQWQJQP-UHFFFAOYSA-N 273.292 1.280 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(O)cc1O 104409771 JGTZDUIPCXDARC-LRDUBFGASA-N 298.298 1.239 30 40 CDEB Cc1ncc(CO)c(/C=C2\Oc3cc(O)ccc3C2=O)c1O 8764875 SLWOKPZBDQBSER-RZNTYIFUSA-N 299.282 1.910 30 40 CDEB biogenic CCN1CCc2c(C#N)c(Cl)nc(NCCCO)c2C1 13765066 YERHROXJCYEPSC-UHFFFAOYSA-N 294.786 1.779 30 40 CDEB c1ccc(CN2CCC(=NNc3nnn[nH]3)CC2)cc1 5185127 SYOHSJAMEOJBPW-UHFFFAOYSA-N 271.328 1.264 30 40 CDEB COC(=O)[C@]1(C#N)[C@H](C(=O)c2ccccc2)C1(C#N)C#N 96336116 ITNDKBJAWXCAIC-DOMZBBRYSA-N 279.255 1.216 30 40 CDEB Cc1ccc(C(=O)N[C@@H](C#N)c2ccccc2F)c(=O)[nH]1 71889070 PJSAKTSPGLRASY-ZDUSSCGKSA-N 285.278 1.817 30 40 CDEB CC(C)(C)n1ncn(CCOc2cccc(C#N)c2)c1=O 97235132 KARHJIZYHHLGRR-UHFFFAOYSA-N 286.335 1.750 30 40 CDEB C[C@@H](CNc1oc(C(C)(C)C)nc1C#N)N1CCOCC1 72238471 CWDUVFUNAFRGCO-NSHDSACASA-N 292.383 1.976 30 40 CDEB CN(/C(N)=N/C1CN(C(=O)OC(C)(C)C)C1)C1CC1 181482456 BMCSHOCHYPOGGU-UHFFFAOYSA-N 268.361 1.015 30 40 CDEB CSc1nc2c(C#N)c(SC)nn2c(N)c1C#N 34246966 KEWITGDFDJILHQ-UHFFFAOYSA-N 276.350 1.499 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccc(C)n1 96056524 LBONVNWVNYHEGO-HUUCEWRRSA-N 299.374 1.782 30 40 CDEB N/C(Cc1ccc([N+](=O)[O-])cc1)=N/OC(=O)c1ccco1 13151750 QCQSZCVHSGYWEO-UHFFFAOYSA-N 289.247 1.860 30 40 CDEB c1ccc([N+]23CCO[B-]2(c2ccccn2)OCC3)cc1 169743534 FZYLTWAWSRCZPG-UHFFFAOYSA-N 268.125 1.295 30 40 CDEB CS(=O)(=O)N1CCC(Nc2cccc(F)c2C#N)CC1 26141176 JCLKDFNPCBGPSO-UHFFFAOYSA-N 297.355 1.533 30 40 CDEB CC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 13572892 QAZSDLODTJJGFT-GFCCVEGCSA-N 291.332 1.977 30 40 CDEB N#Cc1ccc(N[C@H]2CCCN(c3ncccn3)C2)nc1 40555572 FOVUVUMSRZXCPN-ZDUSSCGKSA-N 280.335 1.824 30 40 CDEB C#CCOCNC(=S)Nc1ccc(OC)cc1 3159057 FPMQJJSFDFGGGD-UHFFFAOYSA-N 250.323 1.589 30 40 CDEB C[C@@](C#N)(NC(=O)Cn1c(=O)oc2ccccc21)C1CC1 32910475 HFGOILBSPNVLFA-HNNXBMFYSA-N 285.303 1.403 30 40 CDEB CC(C)(C)C(=O)Nc1nnc(SCC(=O)NO)s1 4270220 GWCIFEVGZLQCAK-UHFFFAOYSA-N 290.370 1.120 30 40 CDEB CC[C@H](C)NC(=O)CCNC(=O)Nc1cccc(C#N)c1 47338048 FOIIRXXBNBEVJP-NSHDSACASA-N 288.351 1.985 30 40 CDEB N#Cc1ccc(NCCNC(=O)c2ccccc2F)nc1 24985198 QMEBWDYBGNBERK-UHFFFAOYSA-N 284.294 1.934 30 40 CDEB Cc1cccc(N/N=C(/C(=O)N2CCCC2)C(N)=S)c1 8509984 GRJPZIAQMBEWRP-SFQUDFHCSA-N 290.392 1.671 30 40 CDEB N#CCCNC(=O)CN(Cc1ccccc1F)C1CC1 44889328 UNTCMEXLJHOXCN-UHFFFAOYSA-N 275.327 1.820 30 40 CDEB CC(=O)N(CCC(=O)N[C@H](C)CC#N)Cc1ccccc1 58393624 RNQKQNVIVJBXJK-CYBMUJFWSA-N 287.363 1.844 30 40 CDEB CC(C)c1nc(C#N)c(N2CCC(C(N)=O)CC2)o1 5788619 YSIIJYWTOZKUPO-UHFFFAOYSA-N 262.313 1.371 30 40 CDEB Cc1nn(C)c(Cl)c1CSc1ncc(C#N)c(N)n1 68044369 RRRSRMXCHMGTPK-UHFFFAOYSA-N 294.771 1.918 30 40 CDEB Cn1cnc2c1CCN(CCOc1ccccc1C#N)C2 69483784 VPPJAPHTWHKDTP-UHFFFAOYSA-N 282.347 1.729 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC(NC(N)=O)CC1 72312251 IWMPIWOJRXGZTK-UHFFFAOYSA-N 289.295 1.104 30 40 CDEB CC(=O)NCCCSc1nnc(C)c(C)c1C#N 97237184 JXTHHZJWUQLRKR-UHFFFAOYSA-N 264.354 1.583 30 40 CDEB C[C@H]1CN(C(=O)CN(C)c2ccc(C#N)cn2)[C@H](C)CO1 71829232 CBSJMMRUNGKJKQ-NEPJUHHUSA-N 288.351 1.025 30 40 CDEB C[C@@H](C#N)CNC(=O)[C@H]1CCCN1C(=O)Cc1ccccc1 72277553 GFRGCIQCJZOXHO-DZGCQCFKSA-N 299.374 1.496 30 40 CDEB NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 49672458 FUVKFLJWBHVMHX-UHFFFAOYSA-N 299.114 1.701 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C=O 225662629 UDXWYMJCYDRWFS-JHJVBQTASA-N 281.308 1.435 30 40 CDEB N#C[C@H]1CCC[C@H](NCCS(=O)(=O)NCC2CCC2)C1 192987632 UPLGITQIKPJLEM-KBPBESRZSA-N 299.440 1.378 30 40 CDEB N#Cc1ccccc1OCCn1ccc(=O)c([N+](=O)[O-])c1 96467965 PLOYYPSSVNWUMV-UHFFFAOYSA-N 285.259 1.707 30 40 CDEB CC(C)C[C@@H](C#N)NC(=O)Cc1ccc(-n2cnnn2)cc1 69814475 UOBPAOBTQGHZCJ-ZDUSSCGKSA-N 298.350 1.259 30 40 CDEB N#Cc1cccc(CN2CCC[C@H]2C(=O)N2CCOCC2)c1 71841842 WHHAFKXRIOINRH-INIZCTEOSA-N 299.374 1.381 30 40 CDEB CCCCNC(=S)N/C=C1/C(=O)C=C(C)OC1=O 5855757 ZAWWLEKAMKTXBX-CLFYSBASSA-N 268.338 1.164 30 40 CDEB O=[N+]([O-])c1cc(/C=N/Nc2nnn[nH]2)ccc1Cl 5426707 XRRBEOSODJIQEQ-ONNFQVAWSA-N 267.636 1.207 30 40 CDEB CC(C)(CNCc1cccc(C#N)c1)N1CCOCC1 20120603 DWSRKROEOSTZDY-UHFFFAOYSA-N 273.380 1.759 30 40 CDEB C=CCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O 4694561 DTHOXJZBGRGRNM-OAHLLOKOSA-N 285.347 1.517 30 40 CDEB Cc1ncnc(N2CCN(c3ncccc3C#N)CC2)c1C 881779409 JMHKYZUSEQRDHL-UHFFFAOYSA-N 294.362 1.687 30 40 CDEB CN1CCC/C1=N/S(=O)(=O)c1ccc(N)cc1 100269652 ASQPQNKOPBDHPS-QBFSEMIESA-N 253.327 1.082 30 40 CDEB in-vitro C=CCC(=O)OCC(=O)Nc1ccc(Cl)cn1 2619259 SRXVZQSRVMRLMH-UHFFFAOYSA-N 254.673 1.793 30 40 CDEB CN1CCC(N(C)C(=O)COc2ccc(C#N)cc2)CC1 3310679 DQSQVAOMCNOOSE-UHFFFAOYSA-N 287.363 1.490 30 40 CDEB CCN(CC)CCNC[C@@H](O)COc1ccc(C#N)cc1 22038770 BXAIYNVDJZURBM-OAHLLOKOSA-N 291.395 1.229 30 40 CDEB CCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1O 105200176 XMJSMWUCWQCTMS-WUXMJOGZSA-N 268.298 1.118 30 40 CDEB N#Cc1ccc(NC[C@@H](O)COc2ccc(F)cc2)nc1 58356542 NXCIMUGAJZQXRS-CYBMUJFWSA-N 287.294 1.944 30 40 CDEB CCOC(=O)/C=C1\NC(C)(C)CC12C=CC(=O)C=C2 6659128 IRWFIGWLZAPTJV-XFXZXTDPSA-N 261.321 1.887 30 40 CDEB C=C(C)CN1C(=O)C(=O)N(c2ccc(OC)cc2)C1=O 8878744 LAPYZFBHPQHKIW-UHFFFAOYSA-N 274.276 1.567 30 40 CDEB COc1ccccc1CNC(=O)C[n+]1cccc(C(C)=O)c1 7716505 QSQWKWNAUYFOMP-UHFFFAOYSA-O 299.350 1.502 30 40 CDEB N#C[C@@H]1COCCN1C(=O)c1ccc(Cl)cn1 96449695 TZDSOUZANXEBFY-SECBINFHSA-N 251.673 1.100 30 40 CDEB C=CCN/C(=N/CC)NCc1cccnc1OCC 71804099 QLVYSMRGHQIFBW-UHFFFAOYSA-N 262.357 1.721 30 40 CDEB C=CCSc1nnc(-c2nonc2NC(C)=O)n1C 9877800 CJHVESGYXZCCOA-UHFFFAOYSA-N 280.313 1.102 30 40 CDEB C=CCCC(=O)Nc1ccc(C[C@@H]2CC(=O)NC2=O)cc1 72292405 DLRNHHOWUGFOLB-GFCCVEGCSA-N 286.331 1.797 30 40 CDEB Cc1cc(F)c(S(=O)(=O)N[C@H](C)C#N)cc1F 95439294 URZXXTXFGDCPEJ-SSDOTTSWSA-N 260.265 1.464 30 40 CDEB CCS[C@@H]1C(C(=O)C(C)C)=C(CC(=O)O)C(=O)N1C 62716293 ZGGIGWDFCYINFY-CYBMUJFWSA-N 285.365 1.534 30 40 CDEB C=C(C)COCCNC(=O)c1c(O)cccc1F 129793800 HDNPSBDCABPTPB-UHFFFAOYSA-N 253.273 1.854 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)CN1CCO[C@@H]2CCC[C@@H]21 195530311 SKBOIZIHVYFVSF-HZSPNIEDSA-N 279.384 1.248 30 40 CDEB CCNC(=NCc1cccc(-n2cncn2)c1)NCC 225397558 FCKWKHKRPVGUQO-UHFFFAOYSA-N 272.356 1.342 30 40 CDEB N/C(=N\CCc1ccccc1)Nc1ncccc1[N+](=O)[O-] 225241156 ZVUVEBSKBAUSAH-UHFFFAOYSA-N 285.307 1.959 30 40 CDEB Cc1cc2ncn(C[C@H](O)Cn3cnc(C#N)n3)c2cc1C 95438896 HBQIXKMZCHNJEO-LBPRGKRZSA-N 296.334 1.177 30 40 CDEB C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)Cc1ccc(C#N)cc1F 71904622 GGQYVLSORNQSCU-WDEREUQCSA-N 298.383 1.951 30 40 CDEB CC(C)Oc1cccc(/C(O)=N/c2nnnn2C)c1 514960 CNWKXNVNMBITJZ-UHFFFAOYSA-N 261.285 1.634 30 40 CDEB C#CCn1ccn(-c2ccc(Cl)cc2)c(=O)c1=O 1888930412 OIANMMNPEAUOCI-UHFFFAOYSA-N 260.680 1.286 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ncccn1 21210548 MUOFMOXSPXJUCO-SNVBAGLBSA-N 268.276 1.754 30 40 CDEB N#C[C@@H](C(=O)C(N)=O)c1ccc(Cl)cc1Cl 1613809 UPNYJXRHAYIWKA-SSDOTTSWSA-N 257.076 1.655 30 40 CDEB C=CCN1C(=O)c2ccc(C(=O)NC(C)(C)C)cc2C1=O 7669812 HGKDZHABFRRDKZ-UHFFFAOYSA-N 286.331 1.997 30 40 CDEB Cc1nc(C)c2c(C)c(/C(O)=N/S(C)(=O)=O)sc2n1 42280067 BYUWOUOETBRPRY-UHFFFAOYSA-N 299.377 1.881 30 40 CDEB N#Cc1ccc(OCC(=O)NCCc2ccccn2)cc1 12483014 CMKDVQXZQLVMFR-UHFFFAOYSA-N 281.315 1.691 30 40 CDEB CC(C)(C)[C@]12O[C@@H]1C(=O)[C@]1(C(C)(C)C)O[C@@H]1C2=O 104184804 GWNVVOXMUHXUQW-MHWZDGSBSA-N 252.310 1.506 30 40 CDEB N#Cc1cccc(C(=O)N2CCC3(CCC(=O)NC3)CC2)c1 108531580 JSNHPYIQFBTKOB-UHFFFAOYSA-N 297.358 1.691 30 40 CDEB C=CCN(CC(=O)NC(N)=O)Cc1ccccc1F 48707424 DVPDIYRNPIYTOA-UHFFFAOYSA-N 265.288 1.009 30 40 CDEB Cc1nc2nc(-c3ccccc3)nn2c(N)c1C#N 22126660 LWDCGALJMNAXCS-UHFFFAOYSA-N 250.265 1.554 30 40 CDEB C=CCNC(=O)COCC(=O)Nc1ccc(Cl)cc1 13844770 YNWMKXFAPNXAJL-UHFFFAOYSA-N 282.727 1.597 30 40 CDEB Cc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1 6426544 FPGYLUZSPUFZAQ-FBWGLTFQSA-N 291.332 1.391 30 40 CDEB O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)/N=C/c2ccco2)cc1 4765010 FIEPFRZKEMGUBW-WNMQVZLMSA-N 290.275 1.701 30 40 CDEB C=C(Cl)COC(=O)c1nc2nccc(C)n2n1 16210067 PJPAGGLFSCELNY-UHFFFAOYSA-N 252.661 1.342 30 40 CDEB C[C@H]1Cc2ccccc2N1CC(=O)N(C)CCC#N 16382023 LITWRHHVEABELF-LBPRGKRZSA-N 257.337 1.810 30 40 CDEB NC(=O)C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2 17252754 NNIVQJNBNHLFCM-UHFFFAOYSA-O 260.292 1.013 30 40 CDEB C#CCOc1ccc(C(=O)NCC[C@H]2CCCO2)cc1 95401274 AIVRDWTUJOKERP-CQSZACIVSA-N 273.332 1.998 30 40 CDEB Cc1ncsc1C(=O)NC1(C#N)CCSCC1 95440097 JPVCDDAQQJSONS-UHFFFAOYSA-N 267.379 1.971 30 40 CDEB C=CCO[C@@H](C)/C(O)=N/S(=O)(=O)C[C@H]1CCCCO1 78442740 WJNBKBCLDWXQRR-WDEREUQCSA-N 291.369 1.433 30 40 CDEB CC(C)(C)c1c(S(C)(=O)=O)sc(N)c1C#N 96532205 ZQKPIJGNHRSZDR-UHFFFAOYSA-N 258.368 1.903 30 40 CDEB CC(=O)N(C)CC(=O)Nc1cccc(OCCCC#N)c1 55570144 UWWVXBLPRLBDJA-UHFFFAOYSA-N 289.335 1.786 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)[C@H]1COc2ccccc2O1 42296453 ADVOQFLABLSNKA-SMDDNHRTSA-N 274.320 1.835 30 40 CDEB CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@@H](C(C)(C)O)C[C@]1(O)CC2=O 1772591301 RTGJYHFDHAMDSE-STGWMILLSA-N 296.363 1.113 30 40 CDEB CCOC(=O)C(=NNc1ccc(C#N)cc1)C(=O)OCC 5795750 HGWPAFDXIKLUPP-UHFFFAOYSA-N 289.291 1.452 30 40 CDEB O=c1[nH]ncc(N/N=C\c2cccs2)c1Cl 13285288 XRBRQBWFVGMXID-WCIBSUBMSA-N 254.702 1.931 30 40 CDEB N#Cc1ccccc1COC(=O)c1cccnc1N 19874489 WHFUUBIBAQPPGV-UHFFFAOYSA-N 253.261 1.892 30 40 CDEB Cc1sc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)c(C#N)c1C 37518175 LLORUXCNAPVWTE-SFYZADRCSA-N 264.306 1.896 30 40 CDEB N#Cc1ccccc1NC(=O)CNC[C@@H]1CCCO1 4969080 DFTBCGIUDVXHBG-LBPRGKRZSA-N 259.309 1.265 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1ccc(O)cc1 386572 AJNQGPOYMQTAPL-LBPRGKRZSA-N 272.260 1.200 30 40 CDEB N#Cc1c(O)nc(N)c2c1C(c1ccc(Cl)cc1)=NC2=O 78547526 UKUGUMJZXHHPLW-UHFFFAOYSA-N 298.689 1.886 30 40 CDEB CCN(CC)CCNc1nc(N)c(C#N)c(C#N)c1C#N 1698049 VJGHTKIODVOMJN-UHFFFAOYSA-N 283.339 1.033 30 40 CDEB NC1=[N+](CC(=O)C23CC4CC(CC(C4)C2)C3)CCC1 4729650 WELWXNHDBUTOQA-UHFFFAOYSA-O 261.389 1.935 30 40 CDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1ccnnc1)CCO2 107720775 KPVNHFMGHJJHDA-MGPQQGTHSA-N 289.335 1.051 30 40 CDEB Cc1nnc(N2CCN(CC(F)(F)F)CC2)c(C#N)c1C 44714545 CMNJXCIURILVGG-UHFFFAOYSA-N 299.300 1.649 30 40 CDEB C=CCN/C(=N/C#N)SCC(=O)NCc1ccccc1 13115910 OQQVHISJDABPNV-UHFFFAOYSA-N 288.376 1.649 30 40 CDEB COc1cccc(/C=N/Nc2ncnc3[nH]cnc23)c1 4106458 SPOAZDWBAWFIOT-NGYBGAFCSA-N 268.280 1.808 30 40 CDEB C[C@H](Sc1nncn1C)C(=O)Nc1cccc(C#N)c1 5118743 JAJWEVHNMCPLJA-VIFPVBQESA-N 287.348 1.806 30 40 CDEB CCOC(=O)CO/N=C(\C)c1sc2ncnn2c1C 5472869 NPPROKBOGFJFJE-VGOFMYFVSA-N 282.325 1.403 30 40 CDEB N#Cc1ccc(S(=O)(=O)NCc2ccco2)cc1 7305960 XNDCZCNCAKWYHH-UHFFFAOYSA-N 262.290 1.630 30 40 CDEB N#Cc1cnn2cc(C(=O)c3ccccc3O)cnc12 9114641 HPEFWQYBGDQIOO-UHFFFAOYSA-N 264.244 1.538 30 40 CDEB C[C@@H](O)CN1CCN(Cc2cccc(C#N)c2)C[C@H]1C 71864247 CJRLAPDNDYVLPR-ZIAGYGMSSA-N 273.380 1.445 30 40 CDEB CCO[C@@H]1C[C@@H](O)C12CCN(c1ncccc1C#N)CC2 95400817 JHGROMYYMGEVNY-ZIAGYGMSSA-N 287.363 1.710 30 40 CDEB N#Cc1c(F)cccc1NCc1nnc2n1CCC2 73350035 IISMOLNCLRMJOC-UHFFFAOYSA-N 257.272 1.847 30 40 CDEB C#CCN1CCC(C(=O)Nc2ccc3[nH]ncc3c2)CC1 95954828 JEYIKRRNRIGXCK-UHFFFAOYSA-N 282.347 1.847 30 40 CDEB C#CCN1CCN(C(=O)NCC(C2CC2)C2CC2)CC1 89903065 UTVSDPXPLITHDG-UHFFFAOYSA-N 275.396 1.383 30 40 CDEB O=C(O)C[C@H]1C(=O)N2CCSC2=C1C(=O)c1ccco1 62716476 XTWMELMMEYTLGT-SSDOTTSWSA-N 293.300 1.354 30 40 CDEB Cc1cc(N2CCCC2)c(F)cc1/C=N/NC(N)=S 33743536 FQHQIQAMWRLWSJ-LZYBPNLTSA-N 280.372 1.901 30 40 CDEB C=CCc1cc(C(=O)N2CCOCC2)ccc1OC 141055748 TYSGKVTURREYQH-UHFFFAOYSA-N 261.321 1.896 30 40 CDEB C=CCO[C@@H]1CN(c2ccc(C)nn2)[C@@H]2CCCO[C@H]12 96042359 MWINECIGQUHUDF-NFAWXSAZSA-N 275.352 1.724 30 40 CDEB CN(C)[C@@H](CNC(=O)c1ccc(C#N)cc1)c1cccn1C 11846542 NVIGOCLUZQENDV-INIZCTEOSA-N 296.374 1.929 30 40 CDEB COC(=O)c1n[nH]c(C)c1/N=N/N(C)CCC#N 18205977 XZUIPIGSXPBROB-CCEZHUSRSA-N 250.262 1.349 30 40 CDEB N#Cc1ncn(Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)n1 31848199 ZUTURZZKCJZFBX-UHFFFAOYSA-N 297.234 1.156 30 40 CDEB C/C(=N\CCN)c1c(O)c2ccccc2n(C)c1=O 4701464 XLDFKRVHCMDOGY-CXUHLZMHSA-N 259.309 1.012 30 40 CDEB Cc1c(C(=O)N(C)Cc2ccc(C#N)cc2)cnn1C 25118887 JLKVWLLSHIRUQZ-UHFFFAOYSA-N 268.320 1.872 30 40 CDEB Cc1nc(C2(NCC(=O)NCCC#N)CCCCC2)no1 58341541 CEFKFFOPAKDRRY-UHFFFAOYSA-N 291.355 1.157 30 40 CDEB CC1=NN(c2ccc(/C(O)=N/C3=NC(=O)CN3)cc2)CC1 58305064 BVJJAKVISJJSMP-UHFFFAOYSA-N 285.307 1.063 30 40 CDEB CCOc1cc(/C=N/Nc2nonc2N)ccc1O 4109524 FSAMXFPOJLYIEY-AWNIVKPZSA-N 263.257 1.202 30 40 CDEB CCN(CC)c1ccc(/C=N/NC(N)=S)cc1 5499464 BACMXYJKOOIPTI-NTEUORMPSA-N 250.371 1.700 30 40 CDEB C=CCNC(=O)CCCC(=O)NCc1cccc(OC)c1 4681972 QJIDXZMFCRURRU-UHFFFAOYSA-N 290.363 1.784 30 40 CDEB Cc1ccc(-c2cn3ccccc3[n+]2CC(N)=O)cc1 17179693 PKAFFSLNEAAPMB-UHFFFAOYSA-O 266.324 1.688 30 40 CDEB N#Cc1cccnc1N1CCC[C@H](Cn2cncn2)C1 69659931 BUZCKCFYGHMTRH-LBPRGKRZSA-N 268.324 1.461 30 40 CDEB N#CCNC(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1 69892429 MGZXTQYDVSUUEV-LLVKDONJSA-N 263.341 1.197 30 40 CDEB COC(=O)[C@@]1(C)CCN(C(=O)C#Cc2ccccc2)C1 89919412 GCPVIEGXZIUYRA-INIZCTEOSA-N 271.316 1.450 30 40 CDEB CO/N=C1\c2sccc2[C@@H](NC(=O)C(F)(F)F)[C@@H]1O 38807303 AIOAAHDGQGMRHM-MSRXKCSFSA-N 294.254 1.193 30 40 CDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)C 217435970 QKYONEAEACQBKH-UHFFFAOYSA-N 298.364 1.669 30 40 CDEB C#CCCCCOC(=O)c1ccc2c(c1)nnn2C 190193234 LCTSVYBKSICYBB-UHFFFAOYSA-N 257.293 1.929 30 40 CDEB N#Cc1cn(Cc2ccc(-c3ccn[nH]3)cc2)c(=O)nc1O 48325386 FCQWPQUHUFSJFQ-UHFFFAOYSA-N 293.286 1.259 30 40 CDEB N#Cc1cc(N2CCC[C@@H]2C(N)=O)nc2ccccc12 68772119 QNVIMXPNTPMNEJ-CYBMUJFWSA-N 266.304 1.561 30 40 CDEB C[C@H]1CN(c2ccc(C#N)c(Cl)c2)CCS1(=O)=O 95943158 KHHZHCNFNHNLEW-VIFPVBQESA-N 284.768 1.835 30 40 CDEB COC(=O)C1=C(C)N/C(=C/c2ccccc2[N+](=O)[O-])C1=O 16606346 OMAWKQDTQXOASU-JXMROGBWSA-N 288.259 1.555 30 40 CDEB Cc1nnc2ccc(C(=O)Nc3ccccc3C#N)nn12 1888891054 JKYGGRADVLFWTR-UHFFFAOYSA-N 278.275 1.557 30 40 CDEB O=C(/C=C/c1ccccc1Cl)ON1C(=O)CCC1=O 100018579 JEHGNUNILVBMGS-VMPITWQZSA-N 279.679 1.960 30 40 CDEB CC(C)C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N(C)C 40536253 OJEQDHZCZGDECC-CQSZACIVSA-N 287.363 1.791 30 40 CDEB N#CCC[C@H](C#N)CN1CCO[C@H](Cn2cccn2)C1 106666344 MHVBNJBOSLBQFX-KGLIPLIRSA-N 273.340 1.027 30 40 CDEB O=C1CCCC2=C1[C@@H](c1ccncc1)n1ncnc1N2 1465278 OQBXDGMVMRWRQY-CYBMUJFWSA-N 267.292 1.695 30 40 CDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1cnccn1)CCO2 107720769 VYVTYQCUEPUYGO-MGPQQGTHSA-N 289.335 1.051 30 40 CDEB N#Cc1ccc(OCCN2CCCC[C@@H]2C(N)=O)cc1 44290421 DVOPFFPQNATWHM-CQSZACIVSA-N 273.336 1.277 30 40 CDEB C[C@H]1CCCN(CCCCN/C(N)=N/C2CC2)C1 58184988 IPMGGSWNQQULLB-LBPRGKRZSA-N 252.406 1.565 30 40 CDEB CCN(CCC#N)CN1C(=O)CN(c2ccccc2)C1=O 58247856 LUQOMEJNJKCHQL-UHFFFAOYSA-N 286.335 1.648 30 40 CDEB N#CCN(C(=O)c1ccc([N+](=O)[O-])cc1F)C1CC1 49425857 VZAJZKATQWJIMD-UHFFFAOYSA-N 263.228 1.862 30 40 CDEB C[C@@H](C#N)Sc1n[nH]c(=O)n1Cc1ccccc1 8988057 LNXVLZUTKDKKAM-VIFPVBQESA-N 260.322 1.624 30 40 CDEB C#CCNS(=O)(=O)c1ccccc1Br 8225237 PRCUXORGVNUPPZ-UHFFFAOYSA-N 274.139 1.361 30 40 CDEB CN(C)C[C@@H]1CN(CCOc2cccc(C#N)c2)CCO1 70016775 KKASSSHKWRHKQM-MRXNPFEDSA-N 289.379 1.199 30 40 CDEB N#Cc1ncn(Cc2noc(-c3ccsc3)n2)c1C#N 97235270 DVBVSVIGSUZYOK-UHFFFAOYSA-N 282.288 1.786 30 40 CDEB N#Cc1cccc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)c1 84364131 IIFTUFAKJYRNGD-HZPDHXFCSA-N 299.374 1.229 30 40 CDEB CCOC(=O)N(C)C1CCN(C[C@H](C#N)CCC#N)CC1 95395979 XHQNJLIKYAUKNJ-ZDUSSCGKSA-N 292.383 1.983 30 40 CDEB C#CCOCCC(=O)Nc1ccnn1-c1nc(C)cc(C)n1 95439986 OTNRIBSQYWHISE-UHFFFAOYSA-N 299.334 1.258 30 40 CDEB CC(C)(N)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 95972650 WPKYSFLESYOKNG-UHFFFAOYSA-N 287.772 1.227 30 40 CDEB C[C@@H](O)CN1CCN(Cc2ccc(F)cc2C#N)C[C@H]1C 75129384 UKFXCROGJQYVSB-CHWSQXEVSA-N 291.370 1.584 30 40 CDEB Cc1cc(=O)[nH]c(/N=C(\N)N2C[C@@H](C)C[C@H](C)C2)n1 35655783 GNZMVRUSFAZOCX-IUCAKERBSA-N 263.345 1.002 30 40 CDEB COc1cc(/C=C2/NC(=S)SC2=O)ccc1O 35623059 YMICVZBDWKUOJX-QPJJXVBHSA-N 267.331 1.890 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)CO 218353112 KGUMWQRDFQENCP-UPJWGTAASA-N 299.779 1.743 30 40 CDEB COc1ccc(NC(=O)C(C)(C)C#N)cc1C(N)=O 225959076 UHMFETNUOOSNRC-UHFFFAOYSA-N 261.281 1.282 30 40 CDEB C[C@H]1COCCN1[C@H](C)C/N=C(\N)N1CCCCCC1 195539990 UDWFNQSHOXOTGW-KGLIPLIRSA-N 282.432 1.286 30 40 CDEB C=CCOCc1nnn2c1CN(C1CCOCC1)CCC2 96256053 PFXWIQFMEJSCNO-UHFFFAOYSA-N 292.383 1.365 30 40 CDEB C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@H](O)CC[C@H]1O 254736430 AOMIEBNQFOURPP-RYPNDVFKSA-N 250.338 1.824 30 40 CDEB Cc1ccc(N2C[C@@H](C(=O)N(CC#N)C3CC3)CC2=O)cc1 60166925 XDOCYRMQQXXCRH-ZDUSSCGKSA-N 297.358 1.863 30 40 CDEB C#CC[C@H](C)OC(=O)[C@@H]1[C@@H](C)C[C@]2(C)C[C@H]1C(=O)O2 294623 OBVSWDKFQWVQOD-HHHUMZEGSA-N 264.321 1.919 30 40 CDEB biogenic CCOC(=O)/C=C/c1c(C)c(C#N)c(=O)n(C)c1Cl 360806 ACAIRDIYELVJGB-AATRIKPKSA-N 280.711 1.795 30 40 CDEB Cc1ccc(C2[C@@H](C#N)C(=O)NC(=O)[C@@H]2C#N)cc1 1573081 XXYHTKJFRIWLAE-GHMZBOCLSA-N 253.261 1.015 30 40 CDEB C[C@@H]1CCC[C@H](C(=O)OCC[N+](C)(C)C)[N+]1(C)C 1999357 ZRPJBDLMSFSJJW-CHWSQXEVSA-N 258.406 1.253 30 40 CDEB in-man Cc1n(C)cc[n+]1CC(=O)c1ccc2c(c1)OCCO2 12406505 OGGWDLQQBHOKRA-UHFFFAOYSA-N 273.312 1.275 30 40 CDEB Cc1nn(C)cc1C[C@H](C#N)C(=O)Nc1cccc(O)c1 61720842 XAHCXGCDCIZIRY-LLVKDONJSA-N 284.319 1.755 30 40 CDEB C=C(C)[C@@H](O)[C@@H](O)c1cc2ccc(=O)oc2cc1OC 1755672 PMZIJDMODGMWOR-CABCVRRESA-N 276.288 1.772 30 40 CDEB biogenic Cc1nn2c(=N)c(C#N)n[nH]c2c1-c1cccs1 102004538 ZMPJXASSCBXZKD-UHFFFAOYSA-N 256.294 1.445 30 40 CDEB C=CCNC(=O)CN1CC[C@H](c2ccc(OC)cc2)C1 58328730 NWOMVTWCTDAJEL-AWEZNQCLSA-N 274.364 1.787 30 40 CDEB CC[N+](CC)=C1SC2=CS(=O)(=O)C[C@]2(C)S1 2405072 PJZWBVRQGOCDFZ-JTQLQIEISA-N 278.444 1.903 30 40 CDEB CCOC(=O)c1cc2n(c1N)-c1ccccc1/C2=N\O 5736959 UUZLLOPDGIGYLH-FOWTUZBSSA-N 271.276 1.776 30 40 CDEB OCC#CCSc1nnnn1-c1ccc(Cl)cc1 9614815 BERYMYKLJWXPHK-UHFFFAOYSA-N 280.740 1.404 30 40 CDEB C#CCN1CCN([C@@H](C)c2cccc([N+](=O)[O-])c2)CC1 89946463 XEUQQZJSJZSIFV-ZDUSSCGKSA-N 273.336 1.907 30 40 CDEB NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCC1 38190256 CVNGADVURLUDMA-ZSOIEALJSA-N 293.352 1.362 30 40 CDEB CCOCCN1CCN([C@@H](C#N)c2ccccc2)CC1 88524127 LNSUNPMAHIHMMH-INIZCTEOSA-N 273.380 1.905 30 40 CDEB C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2C(=O)c1ccc(C)nc1 96088964 OHDBOGUTPZNCKS-GJZGRUSLSA-N 299.374 1.782 30 40 CDEB O=C1/C(=C/c2cnn(CCO)c2)Oc2cc(O)ccc21 256050875 GVAVTHOOCYWNGY-ACAGNQJTSA-N 272.260 1.197 30 40 CDEB C=CC[C@@]1(C#N)CN(C(=O)c2ccccc2)CC1=O 255188628 KOEMIZOQFXZVCO-OAHLLOKOSA-N 254.289 1.798 30 40 CDEB COCCN/C(N)=N/CCc1ccc(Cl)cc1 195529762 LCMYAICPVORPER-UHFFFAOYSA-N 255.749 1.433 30 40 CDEB C=CCN1CC[C@@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O 1565547305 POMKFXIXPFMRFJ-NEPJUHHUSA-N 280.343 1.372 30 40 CDEB C=CCOC[C@@H]1CN(C(=O)C2CC2)Cc2nnn(CC)c21 2055747909 YXAJSFYHBZQILB-LBPRGKRZSA-N 290.367 1.336 30 40 CDEB CC[C@](C)(C#N)NC(=O)c1ccc(S(C)(=O)=O)cc1 40358424 GUYARICIRIMICO-CYBMUJFWSA-N 280.349 1.512 30 40 CDEB N#Cc1cccnc1NCCNc1cc(Cl)nc(N)n1 40555494 NINJDHBORYBBLL-UHFFFAOYSA-N 289.730 1.503 30 40 CDEB C#CCNS(=O)(=O)c1ccc(C(=O)OC(C)C)cc1 32868704 NSXCTXLOQVNLLS-UHFFFAOYSA-N 281.333 1.163 30 40 CDEB N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C1c1ccc(Cl)cc1 1573184 KDOBXQFTQMISCP-NXEZZACHSA-N 273.679 1.360 30 40 CDEB C[C@@H]1CCCC[C@@H]1OCC(=O)/N=C1\NCCS1 78674697 JSTYPTQWELASNJ-ZJUUUORDSA-N 256.371 1.801 30 40 CDEB CCn1cc(Br)c(C(=O)/C=C/N(C)C)n1 2537563 VYTSHNXQERRPRH-AATRIKPKSA-N 272.146 1.924 30 40 CDEB O=c1[nH]cc(/N=C\c2ccc(Br)cc2)c(=O)[nH]1 438287 HRQQDZBIRXZNHE-ACAGNQJTSA-N 294.108 1.576 30 40 CDEB COc1ccc(/C=N\O)cc1Cn1cc([N+](=O)[O-])cn1 100801033 ZIACYMBPJCDBAR-RZNTYIFUSA-N 276.252 1.656 30 40 CDEB COc1cc(/C=C2/C(=O)ON=C2C)cc([N+](=O)[O-])c1O 104924158 BPOHKKFYYGRKAH-FPYGCLRLSA-N 278.220 1.625 30 40 CDEB C#C[C@@]1(C)CC(=O)C=C(C)[C@]1(O)/C=C/C(C)=C\C(=O)OC 65733849 AIBVECHZVPKHDS-JQOGSSFGSA-N 288.343 1.952 30 40 CDEB in-vitro N#CCN(CC#N)C(=O)c1cc(Cl)c2c(c1)OCO2 58183891 PKTVOXDTYRLEPH-UHFFFAOYSA-N 277.667 1.558 30 40 CDEB CN1CCC(C#N)(NC(=O)c2cc3ccccc3n2C)CC1 65548131 XWYQBGGTFKWHTP-UHFFFAOYSA-N 296.374 1.896 30 40 CDEB COc1ccc2c(Cn3cnc(C#N)n3)cc(=O)oc2c1 14143477 LEZIXCYTGQXVGV-UHFFFAOYSA-N 282.259 1.313 30 40 CDEB COc1cccc(/C=N/Nc2nc(C)cc(O)n2)c1OC 17014830 LNLSKBCODVOBTA-OVCLIPMQSA-N 288.307 1.954 30 40 CDEB COC[C@](C)(C#N)NC(=O)[C@H](C)Oc1ccccc1 95429860 NKCZLIMWRMTZJX-FZMZJTMJSA-N 262.309 1.499 30 40 CDEB CC[C@H](C[C@H](C)CO)NC(=O)COc1cccc(C#N)c1 95443449 TZEFXQLNPGYMDP-GXTWGEPZSA-N 290.363 1.850 30 40 CDEB Cc1c(CN[C@@H](C(N)=O)C(C)(C)C)cc(C#N)n1C 95945446 QPYZLMQXJQOHJY-LBPRGKRZSA-N 262.357 1.195 30 40 CDEB C/N=C(\NC[C@H](C)Cn1nc(C)cc1C)N[C@H](C)COC 75611950 VVPQBXHRRYDJGR-WCQYABFASA-N 295.431 1.336 30 40 CDEB Cn1cc2ncc(B3OC(C)(C)C(C)(C)O3)cc2n1 306949714 WZEGNOPHKZWDNN-UHFFFAOYSA-N 259.118 1.268 30 40 CDEB Cc1cc(I)ncc1/C=N/O 72225972 WTZVHLMZGSBQJL-ONNFQVAWSA-N 262.050 1.803 30 40 CDEB CC/N=C(\NCC)NCC1CCN(CC(F)(F)F)CC1 187117650 IHIYRJOSRUBDCD-UHFFFAOYSA-N 294.365 1.836 30 40 CDEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc([N+](=O)[O-])cc1 96524518 JVHBHHOSGOUJSY-RWKJSZNZSA-N 286.309 1.596 30 40 CDEB C=CCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccc(C)cc1 96181574 ZATMLICJNZHEPP-LSDHHAIUSA-N 288.347 1.196 30 40 CDEB C#CCNC(=O)N1CCO[C@H](c2ccccc2C)C1 98013984 UACPIJDWKGRZDY-AWEZNQCLSA-N 258.321 1.711 30 40 CDEB CCO[C@H]1C[C@@H](O)C12CCN(c1nccnc1C#N)CC2 95400802 SDSLURZFHZAAQP-OLZOCXBDSA-N 288.351 1.105 30 40 CDEB N/C(=N/CCOc1ccccc1Cl)N1CCOCC1 97229520 MFHKFUVNYOIOEB-UHFFFAOYSA-N 283.759 1.366 30 40 CDEB NC1=C(O)C(=O)[C@H](c2ccc(Br)cc2)O1 18269649 OOWDZHGDEHGPPP-VIFPVBQESA-N 270.082 1.775 30 40 CDEB CC1=C2C=C(CO)[C@H](CO)CC[C@@]2(C)CCC1=O 31166332 DPBOXKYWJVXMAW-NHYWBVRUSA-N 250.338 1.993 30 40 CDEB biogenic,in-vitro C=CCNC(=O)Cc1cc(=O)oc2cc(OC)ccc12 9705065 ZWSCEVOFDMSVGG-UHFFFAOYSA-N 273.288 1.646 30 40 CDEB C[C@@]1(c2c(F)cccc2F)NC(=O)N(CC#N)C1=O 40538738 PSESENIQSOEPKE-LBPRGKRZSA-N 265.219 1.255 30 40 CDEB CC(=O)N1CCN(c2nc(C)c3c(c2C#N)CCCC3)CC1 20589576 IPLQQCFSRWLXDT-UHFFFAOYSA-N 298.390 1.809 30 40 CDEB N#Cc1ccc(NCC(=O)NCc2ccccc2)nc1 29627575 JDBLANAYDIPGKQ-UHFFFAOYSA-N 266.304 1.682 30 40 CDEB CC#C[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C(C)C 1641754 PIQGPSJRLJWWML-HIFRSBDPSA-N 265.353 1.034 30 40 CDEB C[C@H](O)[C@H](C)SCC(=O)N[C@@](C)(C#N)C1CC1 79070926 RCTPJDMETNZNDJ-AUTRQRHGSA-N 256.371 1.297 30 40 CDEB COC[C@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(F)cc1 103502890 UYIBPJAHDTZUKA-CABZTGNLSA-N 278.283 1.299 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ncn[nH]1 23142927 IFAIONATXLJMEE-QMMMGPOBSA-N 257.253 1.082 30 40 CDEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(O)C[C@H]2[C@H]2CO[C@@H]1O2 100151088 LHWPRPYLBVTRHV-IOJHKNKCSA-N 266.293 1.110 30 40 CDEB biogenic C=CCN(C[C@@H](O)C(F)(F)F)C[C@@H](O)C(F)(F)F 36382177 SNLYGIQVHQRXCK-RNFRBKRXSA-N 281.196 1.321 30 40 CDEB CCCN(CC#N)CN1C(=O)NC2(CCC(C)CC2)C1=O 48324303 QROKRHWBMKPSFO-UHFFFAOYSA-N 292.383 1.680 30 40 CDEB C=CCNC(=O)C1CCN(c2ccc(Cl)nn2)CC1 2567124 SOPRCOKEADZSFT-UHFFFAOYSA-N 280.759 1.649 30 40 CDEB CN(CCn1cccn1)S(=O)(=O)c1ccc(C#N)cc1 69631566 ZROUKABNBRSXGZ-UHFFFAOYSA-N 290.348 1.075 30 40 CDEB N#CC1(NC(=O)c2ccc3c(c2)OCCO3)CCC1 65576220 WSSKBSZDODCTQC-UHFFFAOYSA-N 258.277 1.634 30 40 CDEB CC(C)N1CC[C@@H](Nc2ccn(CCC#N)n2)C1=O 86154236 WHINFKXJMVDSCQ-LLVKDONJSA-N 261.329 1.218 30 40 CDEB C=C(C)CS[C@H](C)C(=O)N1CCN(C(C)=O)CC1 75092312 PIKONDPSSYDVMJ-LLVKDONJSA-N 270.398 1.375 30 40 CDEB C=CCn1c(CCN2CCOCC2)n[nH]c1=S 39217174 GVKMCDGJBOZBEA-UHFFFAOYSA-N 254.359 1.001 30 40 CDEB COC(=O)c1ccc(=O)n(Cc2cc(C#N)ccc2F)n1 96416360 NHKNWFGLLGVULM-UHFFFAOYSA-N 287.250 1.089 30 40 CDEB Nc1ncc(/C=N/c2ccc(C(=O)O)cc2)c(N)n1 1703613 JNTSMUKESSSUJK-PJQLUOCWSA-N 257.253 1.090 30 40 CDEB N#Cc1cccc(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@@H]3C2)c1 252478122 ADYVSUBDSXNHLA-QLFBSQMISA-N 286.331 1.625 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCc1ccccc1F 4583652 ISHRMTPHFWHWFT-UHFFFAOYSA-N 297.289 1.952 30 40 CDEB CCOC(=O)c1ccccc1NN=C(C(C)=O)C(C)=O 352410 COVXYUCJMFXEAC-UHFFFAOYSA-N 276.292 1.809 30 40 CDEB C=CCc1cc(CNS(=O)(=O)CC)cc(OC)c1OC 51164421 JTNOHRHWDXJATA-UHFFFAOYSA-N 299.392 1.872 30 40 CDEB CN1CCN(C)C1=NSc1ccccc1[N+](=O)[O-] 535562 JPTHBMADAUEYHH-UHFFFAOYSA-N 266.326 1.835 30 40 CDEB CC1(C)OC(=O)C(=CSCCCS)C(=O)O1 3850947 YXUFLUCGAOHPMK-UHFFFAOYSA-N 262.352 1.760 30 40 CDEB C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@@]1(O)CCC(=O)[C@]21C 6488440 GEUJJEYGSRWXPC-QMSFMSKCSA-N 264.321 1.614 30 40 CDEB CN1CCN2c3ccccc3CC(C#N)(C#N)[C@@H]2C1 50164598 PHRHYKULVRKEER-AWEZNQCLSA-N 252.321 1.397 30 40 CDEB C=CCNC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1 57467022 CYSZQDXLLXUIAR-ZDUSSCGKSA-N 291.370 1.638 30 40 CDEB CCN(C[C@@H](C)C#N)Cn1nnc2ccccc2c1=O 58377027 RTCCAAVOSQXDKX-NSHDSACASA-N 271.324 1.231 30 40 CDEB COC(=O)C1(NCc2ccc(F)c(C#N)c2)CCC1 97109625 IRLJENSPCHYYSP-UHFFFAOYSA-N 262.284 1.883 30 40 CDEB CC(=O)N(CCc1ccccc1)CC(=O)NC(C)(C)C#N 90564331 DOILMGRATZIXPS-UHFFFAOYSA-N 287.363 1.496 30 40 CDEB CCn1nc(C)c(CNS(=O)(=O)CCCCC#N)c1C 68911796 DHNVQHOOTJPGOZ-UHFFFAOYSA-N 298.412 1.633 30 40 CDEB CCCCOc1c(N)cc(C#N)n1Cc1nccn1C 225874315 DYXGHAIVDIHUEU-UHFFFAOYSA-N 273.340 1.903 30 40 CDEB CCc1c(N)cc(C#N)n1CC(=O)N1CCC[C@H](C)C1 225858456 UCASBFAXPZQUQJ-NSHDSACASA-N 274.368 1.763 30 40 CDEB N/C(=N\Cc1ccncc1)Nc1ncccc1[N+](=O)[O-] 225244042 JBQDOZVWFRVDCL-UHFFFAOYSA-N 272.268 1.312 30 40 CDEB C=CCN1CCC[C@@]12CCCN(S(C)(=O)=O)C2 96214854 WYMVJMBCRCLACF-LBPRGKRZSA-N 258.387 1.062 30 40 CDEB CCC[C@H](O)C[C@@H]1C[C@@H]2O[C@H]2C=C[C@@H](O)C(C)(C)C(=O)O1 1772591329 SVEGOFXIARNYNN-ZUWCUPBKSA-N 298.379 1.564 30 40 CDEB COc1ccc(/N=C2\S[C@H](CC(=O)O)C(=O)N2C)cc1 13898504 OCUQUUNJEWLFFE-YAWLZAOSSA-N 294.332 1.731 30 40 CDEB C=CCCn1ccn(-c2ccc(F)c(F)c2)c(=O)c1=O 1888879494 RAYDBIVKLOEKSY-UHFFFAOYSA-N 278.258 1.854 30 40 CDEB Cc1oc(NC(=O)CN2CCC(O)CC2)c(C#N)c1C 29122283 LAVGJFQRYREFSL-UHFFFAOYSA-N 277.324 1.163 30 40 CDEB N#Cc1ccc(N2C[C@@H]3CN(C4CC4)C[C@@H]3C2)nc1 585383478 HZPLHIQDOLMGGT-BETUJISGSA-N 254.337 1.484 30 40 CDEB C=C(Cl)CN1CCN(Cc2ccccn2)CC1 40479512 XTDBNHNFGRODSE-UHFFFAOYSA-N 251.761 1.952 30 40 CDEB C=CCn1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21 100627438 MKMWUASQCWIUAJ-UHFFFAOYSA-N 291.314 1.495 30 40 CDEB COc1ccc(/C=N/NC2=NC(=O)CS2)c(OC)c1 206474 CIVZSEZLTRRVTE-AWNIVKPZSA-N 279.321 1.257 30 40 CDEB Cc1ccc(S(=O)(=O)n2cc(C#N)c(C#N)c2)cc1 1647576 UDGASIFDGMETFZ-UHFFFAOYSA-N 271.301 1.777 30 40 CDEB C=CCN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 78788590 XEFOGZSAJMVLGF-CQSZACIVSA-N 255.277 1.511 30 40 CDEB C=C(C)C(=O)OCCOc1ccc(C(=O)O)cc1 2385447 ARJUGLWKXOLVIN-UHFFFAOYSA-N 250.250 1.883 30 40 CDEB Cc1nnc(N/N=C/C(F)(F)C(F)(F)F)nc1O 1097904 IFCYPXFHHPRUKC-XNJYKOPJSA-N 271.149 1.481 30 40 CDEB CCOC(=O)c1nnn(/N=C/c2ccc(C)cc2)c1OC 1418379 CISZYTMZKRZCDM-OQLLNIDSSA-N 288.307 1.654 30 40 CDEB O=C(Nc1ccccc1)ON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 104077714 APMPWZLHBSIXJQ-LFSVMHDDSA-N 298.298 1.957 30 40 CDEB Cc1ccc(/C(O)=N/S(=O)(=O)c2cnn(C)c2)cc1F 48519987 OSMATROBUNVTAN-UHFFFAOYSA-N 297.311 1.561 30 40 CDEB N#Cc1ccccc1OCCSCCC(=O)NC(N)=O 49443790 JNSCRGZXQPERIJ-UHFFFAOYSA-N 293.348 1.255 30 40 CDEB CC(C)(C)OC(=O)NCCCCCOS(C)(=O)=O 15443528 BMDRTAQNZSCQKT-UHFFFAOYSA-N 281.374 1.658 30 40 CDEB in-vitro Cc1nnc2n1CCN(Cc1cn3ccccc3c1C#N)C2 69460237 XUWPJNCCOIEZDU-UHFFFAOYSA-N 292.346 1.727 30 40 CDEB C[C@]1(C(=O)/N=C2\NCCS2)Cc2ccccc2C(=O)O1 72575703 FQESUAODDMLBDE-CQSZACIVSA-N 290.344 1.377 30 40 CDEB C=CCN(CCO)S(=O)(=O)c1ccc(C)cc1F 95433152 IFCVCMJXVWESJV-UHFFFAOYSA-N 273.329 1.303 30 40 CDEB C[C@@H]1C[C@H]1N1C[C@@H](NC(=O)C2(C#N)CCCCC2)CC1=O 195531144 QYSRHHXLVLGFEL-FRRDWIJNSA-N 289.379 1.586 30 40 CDEB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225645590 PFDMROVKLDUMQW-XQQFMLRXSA-N 265.334 1.008 30 40 CDEB C=C(Br)CN1CCC[C@H]1CN(C)CCOC 96415669 HGIRVNWNNZMKND-LBPRGKRZSA-N 291.233 1.938 30 40 CDEB Cc1nccc(N=C(O)N2CCC[C@H](n3cncn3)C2)n1 330143894 ZGEBQEKBWFMTNL-NSHDSACASA-N 287.327 1.259 30 40 CDEB CCCN(C)S(=O)(=O)/N=C(\O)C[C@@H]1C=CCC1 89955533 GZZOAHRFSLMLOZ-SNVBAGLBSA-N 260.359 1.886 30 40 CDEB O=C1[C@@H]2CC/C(=N\O)C[C@H]2C(=O)N1C1CCCCC1 108233241 BCRFUBDKKLLIST-ZOPJJOQRSA-N 264.325 1.934 30 40 CDEB CC(=O)Oc1ccc(C(=O)N(CC#N)CC#N)cc1 60656 PSKHAGIPWDLDHW-UHFFFAOYSA-N 257.249 1.101 30 40 CDEB C[C@@H]1CN(CC(=O)N(CCC#N)Cc2ccco2)CCO1 32865547 OXUGLAAFWQYYOQ-CYBMUJFWSA-N 291.351 1.243 30 40 CDEB CN(CCC/N=C(/N)N1CCOCC1)c1ccccc1F 104177567 ZKZNPQXVPUWDMI-UHFFFAOYSA-N 294.374 1.299 30 40 CDEB C#CCNC(=O)CCCNC(=O)c1ccc(F)cc1F 25253621 VJKLPWBVLZCKQD-UHFFFAOYSA-N 280.274 1.224 30 40 CDEB CC1=NNC(=O)[C@H]1[C@H](c1ccc(O)cc1)C(C#N)C#N 100706356 SCUKMMPTWNKQEF-CHWSQXEVSA-N 268.276 1.261 30 40 CDEB C=CCN1C(=O)C(=O)N(Cc2cc(C)ccc2C)C1=O 10109460 MTLCCKOEDQCABM-UHFFFAOYSA-N 272.304 1.780 30 40 CDEB N#CCN(CC#N)C(=O)CCCOc1ccccc1F 69568616 FROQYTJMPIBJKE-UHFFFAOYSA-N 275.283 1.860 30 40 CDEB Cc1cccc(-n2nnc(/C(O)=N/S(C)(=O)=O)c2C)c1 48619230 CCXVUDLCNJCTJI-UHFFFAOYSA-N 294.336 1.148 30 40 CDEB COCCN1CCC[C@@H](Nc2ccc(C#N)cn2)C1 69897400 ZBXLTFQOQAJQEY-CYBMUJFWSA-N 260.341 1.476 30 40 CDEB CCOc1ccccc1N/N=C1/C(=O)NC(=O)N=C1O 6845678 OBGQKGWHOVYCHD-UHFFFAOYSA-N 276.252 1.060 30 40 CDEB C#Cc1cccc(NC(=O)c2ccc(-n3ccnc3)nn2)c1 83812752 MMDOLKIODLORHX-UHFFFAOYSA-N 289.298 1.896 30 40 CDEB C#CCC[C@H](CC)OC(=O)[C@H]1CCCN(C(N)=O)C1 84727810 PDSYBMIKTZIATL-RYUDHWBXSA-N 266.341 1.512 30 40 CDEB C#CCOc1cccc(COC(=O)[C@H]2C[C@H]2[N+](=O)[O-])c1 72270463 MWZUDNNDWVVXOP-QWHCGFSZSA-N 275.260 1.407 30 40 CDEB N#C[C@@H]1COCCN1C(=O)[C@H]1CCCc2ccccc21 98013575 WTMQBJANSCVEID-HIFRSBDPSA-N 270.332 1.857 30 40 CDEB C=C[C@@H](C)NC(=O)N1CCN(Cc2ccncc2)CC1 95981587 UPCRGNFVOQBLRF-CYBMUJFWSA-N 274.368 1.483 30 40 CDEB CC#CCNC(=O)NCc1nccn1Cc1ccccc1 95977520 INSUULTTXZHPEM-UHFFFAOYSA-N 282.347 1.754 30 40 CDEB Cn1cc(/C(O)=N/S(=O)(=O)CCC(C)(C)C)cn1 79036996 QTFQMFROBZBXKU-UHFFFAOYSA-N 273.358 1.491 30 40 CDEB C=CCCC[C@H](C)NC(=O)N1C[C@H](C)O[C@H](CO)C1 190176114 NVTLZJZDPSHRTH-AVGNSLFASA-N 270.373 1.522 30 40 CDEB C[C@@H](OC[C@@H]1CO1)c1ccc(S(C)(=O)=O)cc1 95096344 LJATZALOQOIUPK-MWLCHTKSSA-N 256.323 1.567 30 40 CDEB CC1(C)OB(c2ccc3c(c2)C(=O)CO3)OC1(C)C 694938073 YFNTXBTWPSCZHK-UHFFFAOYSA-N 260.098 1.561 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1O 100554338 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CDEB N#Cc1ncn(Cc2ccc([N+](=O)[O-])cc2F)c1C#N 97050363 IJFUNZHJNJWGPK-UHFFFAOYSA-N 271.211 1.722 30 40 CDEB CN(C)/C=N/n1cnc2sc3c(c2c1=O)CCC3 4158709 GUOQZAXVPUPQNF-VGOFMYFVSA-N 262.338 1.300 30 40 CDEB O=[N+]([O-])c1ccc(S(=O)(=O)/N=C2/CCCCO2)cc1 17354306 NNYOCYXJLZGUHP-QXMHVHEDSA-N 284.293 1.883 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]3[C@@](C)(O)CC[C@@]34O[C@]4(C)CC[C@H]12 2061000502 IFWNFKWDSMXFLK-YJBMVLHGSA-N 264.321 1.567 30 40 CDEB CC(=O)C1=CC(C)(C)[C@@]2(C#N)C(=N)O[C@]1(C)C2(C#N)C#N 4491456 QEVYITONZVDBGN-DZGCQCFKSA-N 282.303 1.851 30 40 CDEB C=CCNc1nnc(Cc2ccc(OCC)cc2)c(=O)[nH]1 5154552 RODXOYBAQYDJLZ-UHFFFAOYSA-N 286.335 1.752 30 40 CDEB COC(=O)[C@@H](C)NC1=C(Cl)C(=O)c2ccccc2C1=O 102131675 PTDPHHLHLBIHBI-SSDOTTSWSA-N 293.706 1.667 30 40 CDEB CC1(C)CC(=O)C(=CNC(=O)c2ccncc2)C(=O)C1 219569 QJASBSPZZXRURZ-UHFFFAOYSA-N 272.304 1.654 30 40 CDEB C[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1N1CCOCC1 76054541 QNVKEVNXDJRXJC-KGLIPLIRSA-N 291.395 1.249 30 40 CDEB O/C(=N\NC(=S)S)[C@@H]1COc2ccccc2O1 6864745 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CCC[C@H](CCO)CNC(=O)COc1ccccc1C#N 84740413 SBRBJRDVWZVTDP-CYBMUJFWSA-N 290.363 1.852 30 40 CDEB CNC(=O)C/C(N)=N/OCc1ccc(Cl)c(Cl)c1 75093956 DSVZTVJHTLNVKZ-UHFFFAOYSA-N 290.150 1.918 30 40 CDEB O=C(O)[C@H](CS)NSc1ccccc1[N+](=O)[O-] 31772314 AYBHCMKJJHXKJX-LURJTMIESA-N 274.323 1.575 30 40 CDEB Cn1cc(C(N)=O)cc1C(=O)OCCC#Cc1ccccc1 88815998 GMTIPZMQRZEGER-UHFFFAOYSA-N 296.326 1.723 30 40 CDEB O/C(COc1ccccc1-n1cnnc1)=N\c1ncn[nH]1 95479456 KCHCXQHWOYBEQN-UHFFFAOYSA-N 285.267 1.052 30 40 CDEB CCS(=O)(=O)C/C(=N/O)c1ccc([N+](=O)[O-])cc1 96524455 NJISMPZRYYXIAD-KHPPLWFESA-N 272.282 1.208 30 40 CDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1ccco1)CCO2 96049781 FEGIMCHNRDMTSF-MRXNPFEDSA-N 292.379 1.369 30 40 CDEB C[C@@H](N1CCN(c2nccnc2C#N)CC1)C(F)(F)F 96453775 XBUSODJGVSAZAX-SECBINFHSA-N 285.273 1.421 30 40 CDEB N#C[C@H]1c2nc3ccccc3n2[C@H]2C[C@@]1(O)[C@H]1OC[C@H]2O1 247748669 RGSXMPATGNQVID-PLTPCALHSA-N 283.287 1.074 30 40 CDEB CC1(C)OB(c2cnn(-c3ccc(F)cn3)c2)OC1(C)C 1857793663 YDSRHQTXWPAUDA-UHFFFAOYSA-N 289.119 1.706 30 40 CDEB CC(C)(C)OC(=O)N1CC2(C[C@@H](C#N)CCO2)C1 260433606 YQPWRRLFONVEKT-JTQLQIEISA-N 252.314 1.926 30 40 CDEB NC(N)=N/N=C(/c1ccccc1)c1ccccc1N 5933993 RDWDJHJGPMFZPB-AQTBWJFISA-N 253.309 1.295 30 40 CDEB CN1CCC/C1=N/S(=O)(=O)c1cccc(N)c1 100269647 LWHNCKLZGOMLKW-QBFSEMIESA-N 253.327 1.082 30 40 CDEB in-vitro C=CCN(C(C)=O)c1nc(C)c(Cl)c(OC)n1 182370 HWTHTLWUCCRHHC-UHFFFAOYSA-N 255.705 1.986 30 40 CDEB COc1ccc([C@H](C#N)c2cncc3nncn23)cc1OC 1099613 PTFHEQCYYDFJSI-NSHDSACASA-N 295.302 1.797 30 40 CDEB C=CCNC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] 4774376 KLVAIKQZHOZXNU-UHFFFAOYSA-N 292.251 1.239 30 40 CDEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H](O)CC[C@@H](O)[C@@H]12 4831270 AOMIEBNQFOURPP-KHMAMNHCSA-N 250.338 1.824 30 40 CDEB CCOC(=O)C[n+]1c(N)sc2cc(F)ccc21 61968207 NCVKUBQXNYYPNX-UHFFFAOYSA-O 255.294 1.473 30 40 CDEB Cc1nnc(N2CCN(CC3CC3)CC2)c(C#N)c1C 48346404 BBYQBMDMUDEWKH-UHFFFAOYSA-N 271.368 1.497 30 40 CDEB CC(C)(C)c1nnnn1CCOc1ccccc1C#N 49422872 PQJYQTTYUUKJTP-UHFFFAOYSA-N 271.324 1.921 30 40 CDEB C/C(=N\Nc1nc(=O)[nH]nc1C)c1ccc(C)cc1 4370198 WCHAXWQEPMUFHU-OQLLNIDSSA-N 257.297 1.618 30 40 CDEB CCNC(=S)N/N=C/c1cc2c(cc1Cl)OCO2 5868359 CUVRQZBKCHONFX-LHHJGKSTSA-N 285.756 1.887 30 40 CDEB C#CCN1CCN(S(=O)(=O)c2cc(C)ccc2F)CC1 90445481 YANFPZJGTTYMDW-UHFFFAOYSA-N 296.367 1.074 30 40 CDEB C=CCCS(=O)(=O)NCCN1C[C@@H](C)C[C@H](C)C1 95420576 DCSWPSAVGQNHEX-STQMWFEESA-N 274.430 1.460 30 40 CDEB N#C[C@@H](c1ccccc1)N1CCN(C[C@@H]2CCOC2)CC1 88523963 PCASYVYUHZTWHC-RDJZCZTQSA-N 285.391 1.905 30 40 CDEB O=C(O)/C=C1\SC(=NN=C2CCCCC2)NC1=O 408718374 VFPMRHKGRZSDTH-VURMDHGXSA-N 267.310 1.494 30 40 CDEB CCCN1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 36413139 XINNPRXIHICCRU-UHFFFAOYSA-N 274.324 1.998 30 40 CDEB COc1ccc(CN/C(N)=N/C[C@@H](C)OC)cc1OC 189389137 KSWYBWINEOAQLS-SNVBAGLBSA-N 281.356 1.143 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C=O 225662331 ZZGZMIFEYNRRPL-RWMBFGLXSA-N 281.308 1.435 30 40 CDEB CCn1ncc(C#N)c1NS(=O)(=O)c1ccccc1F 195573272 CMZWDXGGRAQLEE-UHFFFAOYSA-N 294.311 1.715 30 40 CDEB CC(C)[C@H](C#N)N1CCN([C@H]2Cc3ccccc3[C@@H]2O)CC1 97230887 KKIKNKLWQKJVKW-BZSNNMDCSA-N 299.418 1.810 30 40 CDEB CCOC(=O)/C(Cc1nc2ccccc2nc1O)=N/O 17355085 GAAZLBOKNKDCQB-LFIBNONCSA-N 275.264 1.271 30 40 CDEB CCc1nnc(S)n1/N=C/c1ccc(C(=O)O)cc1 5410344 MUYHSVCLFDKPMX-NTUHNPAUSA-N 276.321 1.710 30 40 CDEB CC(C)(C)NC(=O)[C@H]1CCN(c2nccc(C#N)n2)C1 1888844597 MQYGVOODUAZSPI-JTQLQIEISA-N 273.340 1.089 30 40 CDEB COc1ccc(C(=O)O/N=C(\N)c2ccc(C)n2C)cc1 4602407 ICOSYARARQWDIV-UHFFFAOYSA-N 287.319 1.819 30 40 CDEB CCCCN[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258639 YPKPSDJIJABOPN-ZDUSSCGKSA-N 289.335 1.730 30 40 CDEB COC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@]1(C)C#N 3846705 MJWXFVHRRPFWRM-JGGQBBKZSA-N 286.331 1.704 30 40 CDEB COc1ccc(/C=N/NC2=NC(=O)[C@H](C)S2)cc1OC 12559967 DNGICLDNUWELDA-QZNXTOQNSA-N 293.348 1.645 30 40 CDEB CN(C(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C1(C#N)CCC1 58430077 NZDGDASFQXYGAT-LBPRGKRZSA-N 289.379 1.682 30 40 CDEB CN1CCN(/N=C/c2cc(Br)ccc2O)CC1 5162556 ICFKZPVDDSGUGQ-NTEUORMPSA-N 298.184 1.736 30 40 CDEB CCCn1c(C)cc(C(=O)Cn2cnc(C#N)n2)c1C 14143607 BIMLUGVWZURWIB-UHFFFAOYSA-N 271.324 1.861 30 40 CDEB Cc1c([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cnn1C 6921774 SGHKVABVMOFADI-ZDUSSCGKSA-N 284.323 1.342 30 40 CDEB Cc1ccc(C[C@H](C#N)Sc2nnnn2C)cc1 7783814 DKBWEIYRJJVTSY-LLVKDONJSA-N 259.338 1.746 30 40 CDEB COc1ccc(Nc2nc(N)nc(N)c2C#N)cc1 68755696 BTQDGUZSVSSCBO-UHFFFAOYSA-N 256.269 1.265 30 40 CDEB N/C(=N/CCCOCc1ccco1)N1CCCCC1 97001209 JMTOMQDLOHWMMS-UHFFFAOYSA-N 265.357 1.987 30 40 CDEB CC(=O)C1=C(C)N/C(=N\C#N)N[C@H]1c1ccc([N+](=O)[O-])cc1 72467759 GJTQNRWCBHINSX-ZDUSSCGKSA-N 299.290 1.529 30 40 CDEB C=CCOC[C@@H]1CN(C(=O)COCC)Cc2nccn2C1 96187860 LTIPKSSAPQUTPG-ZDUSSCGKSA-N 293.367 1.081 30 40 CDEB CC(C)(C)OC(=O)N1CC[C@H](CCOS(C)(=O)=O)C1 95083456 ITAMCMGHPLATPO-SNVBAGLBSA-N 293.385 1.610 30 40 CDEB Cc1nn(Cc2ccn(C(C)C)n2)c(=O)c(C#N)c1C 265256756 JEHAUFBJOGKYNF-UHFFFAOYSA-N 271.324 1.558 30 40 CDEB C=CC[C@H](CC)NC(=O)N=c1ccn([C@@H](C)COC)[nH]1 390835223 GVHTYUVAKDBQCD-RYUDHWBXSA-N 280.372 1.989 30 40 CDEB C#CCN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 52534722 ADERXOQXQRLHPK-UHFFFAOYSA-N 282.303 1.561 30 40 CDEB C#CCNC(=O)/C=C/S(=O)(=O)c1ccc(Cl)cc1 14000485 ZIMFLWWEPLVMBU-VQHVLOKHSA-N 283.736 1.377 30 40 CDEB C=CCNC(=S)NNc1nc(SC)ncc1Cl 5671364 BBVNDPWWOOHBPL-UHFFFAOYSA-N 289.817 1.829 30 40 CDEB C=CCNC(=S)N(C)c1ccccc1C(=O)OC 16188861 SFLSPPYIMVRYSH-UHFFFAOYSA-N 264.350 1.970 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1ccc(C)cc1OC 100027867 BPDUVBBHLMFXJX-XFFZJAGNSA-N 250.250 1.801 30 40 CDEB N#Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1 20255772 HEQBTZHLIHKUEZ-UHFFFAOYSA-N 265.338 1.701 30 40 CDEB C=CC/N=C(\O)NC(=O)CN(CC)Cc1cccs1 82070619 DALAMDVJLQEWMS-UHFFFAOYSA-N 281.381 1.786 30 40 CDEB CC(C)(C=O)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1594766 RMAJQOOUHLEVFA-UHFFFAOYSA-N 282.208 1.637 30 40 CDEB CCN(CC)CCNS(=O)(=O)c1ccc(C#N)cc1 3328476 SJKFDXTYYQNIBS-UHFFFAOYSA-N 281.381 1.178 30 40 CDEB CC(C)C[C@@H](C#N)NC(=O)[C@@H](C)NC(=O)c1ccoc1 69562971 CPGPKMOYGPHCOD-PWSUYJOCSA-N 277.324 1.452 30 40 CDEB N#Cc1cccc(CNC[C@H]2CN(C3CC3)CCO2)c1 69739526 GHFXTPADFFRKQC-INIZCTEOSA-N 271.364 1.511 30 40 CDEB O=c1cn[nH]c(=S)n1/N=C/c1ccccc1F 5181934 HLCWXWKSGFADES-WLRTZDKTSA-N 250.258 1.322 30 40 CDEB C/N=C1/S[C@H](CC(=O)NCc2ccccc2)C(=O)N1C 4723230 RGHANVKOAJRSBA-BFWGRDPESA-N 291.376 1.253 30 40 CDEB CCn1c(N)c2c(=O)n(CC)c3c(c2c(C#N)c1=O)CCC3 68754876 LBRNXLOGMJRODA-UHFFFAOYSA-N 298.346 1.146 30 40 CDEB C[C@H]1CN(C)CCN1C(=O)[C@@H](C)Oc1ccccc1C#N 89937814 AFGKZXGAZXJOPL-QWHCGFSZSA-N 287.363 1.488 30 40 CDEB CCOC(=O)C(C(C)=O)=C1SC(C(=O)O)S1 62716041 PWBRFOPTRQMPMK-UHFFFAOYSA-N 262.308 1.241 30 40 CDEB N#CCCN1C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O 32597715 SZZIHAJVBMTULY-FLIBITNWSA-N 286.247 1.401 30 40 CDEB CN(CCC#N)S(=O)(=O)N(C)c1ccccc1 32804228 YTLVTIIYTMHYKL-UHFFFAOYSA-N 253.327 1.213 30 40 CDEB C[C@@](O)(CNC(=O)c1ccc(C#N)cc1)c1ccco1 75156157 QDVJHFBYFFQNFW-OAHLLOKOSA-N 270.288 1.789 30 40 CDEB N#Cc1ccc(CN2CCCN(CCCO)CC2)cc1 45914917 REIPBTKANCPBRJ-UHFFFAOYSA-N 273.380 1.448 30 40 CDEB N#C[C@H](c1c(F)cccc1Cl)N1CCO[C@@H](C(N)=O)C1 195531718 GLEWLVNJKDFWRG-GHMZBOCLSA-N 297.717 1.230 30 40 CDEB CC(=O)NC[C@H]1CCCN(c2ccc(C#N)cn2)C1 67385137 HZOCIPSQLLAGGX-CYBMUJFWSA-N 258.325 1.306 30 40 CDEB Cc1ccc(C)c(CC(=O)N2CCO[C@H](C#N)C2)c1 95950826 MNFIQOPNSWYJDT-CQSZACIVSA-N 258.321 1.597 30 40 CDEB C=CCN(Cc1ccccn1)[C@H]1CCS(=O)(=O)C1 96424206 SJAWQYUFXRUBRR-ZDUSSCGKSA-N 266.366 1.257 30 40 CDEB Cc1ccc(-c2c[n+](CC(N)=O)c3n2CCC3)cc1 17207282 SDPJFHQBSLOWOV-UHFFFAOYSA-O 256.329 1.183 30 40 CDEB C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(N)=S 4587810 XFIAIEPMLAPSGN-VGOFMYFVSA-N 295.324 1.133 30 40 CDEB C=CCN1CCN(c2nc(O)cc(C(C)(C)C)n2)CC1 1888843670 QGWATLYFUIPMNX-UHFFFAOYSA-N 276.384 1.788 30 40 CDEB CCOC(=O)/C(C#N)=N/Nc1cccc([N+](=O)[O-])c1C 68753 PHBRMNSNCFVYAT-XNTDXEJSSA-N 276.252 1.758 30 40 CDEB C#Cc1cccc(NC(=O)Cc2c(C)nc(C)[nH]c2=O)c1 31271709 MSPYPXNOQDSVBG-UHFFFAOYSA-N 281.315 1.549 30 40 CDEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccccn1 226791 YRTUCWBOATZCEM-LICLKQGHSA-N 264.288 1.982 30 40 CDEB N#Cc1ccc(CN2CCN(CCn3cccn3)CC2)cc1 71824658 UNASHYOOZFCVPM-UHFFFAOYSA-N 295.390 1.573 30 40 CDEB C=CCNC(=O)[C@@H](C)OC(=O)C1=Cc2ccccc2OC1 21978177 AWARIYBICXONNV-LLVKDONJSA-N 287.315 1.696 30 40 CDEB C=CCNC(=O)C[C@H](NC(C)=O)c1cccs1 22002056 PCCDQHBAKQAWFC-JTQLQIEISA-N 252.339 1.618 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@@]1(O)CCC(=O)[C@]21C 6495064 GEUJJEYGSRWXPC-GRPXYMBPSA-N 264.321 1.614 30 40 CDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(C)c(C)c1 103503005 LNMDYPVRKJNBOE-GXTWGEPZSA-N 288.347 1.777 30 40 CDEB COc1cc(C#N)cc(I)c1O 2801488 LSVSSLQMWDSYLM-UHFFFAOYSA-N 275.045 1.877 30 40 CDEB N#Cc1ccc(N2CCC(C(=O)N3CCCC3)CC2)nc1 12822893 SQTKQAMVOZPJIJ-UHFFFAOYSA-N 284.363 1.792 30 40 CDEB CO[C@H]1C/C(=N\O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 13143024 ZVPSUEFQWUNIMY-WCUGAKRZSA-N 279.292 1.692 30 40 CDEB C/C(=N\CCO)c1c(O)c2cc([N+](=O)[O-])ccc2oc1=O 6015991 CQSKYTBJQNROMU-VGOFMYFVSA-N 292.247 1.208 30 40 CDEB N#Cc1cccc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c1 9153936 SMMIFUMIPIGWFQ-UHFFFAOYSA-N 280.243 1.548 30 40 CDEB CCC(=O)N1CCC[C@@H](C(=O)N(C)C2(C#N)CCC2)C1 66321628 HQYILVDPELYYTP-GFCCVEGCSA-N 277.368 1.540 30 40 CDEB COCCN1CCN(Cc2ccccc2C#N)C[C@H]1C 70018272 WCQWQKQNGXDEST-CQSZACIVSA-N 273.380 1.711 30 40 CDEB C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCC(O)CC1 19846895 BGBZJTXAPWHHJY-LLVKDONJSA-N 273.336 1.342 30 40 CDEB Cn1c(CN2CCN(CC#N)CC2)c(C#N)c2ccccc21 19818327 XBBSBWSDZWMCHG-UHFFFAOYSA-N 293.374 1.691 30 40 CDEB CCCN/C(=N/C)NC[C@H](O)c1cc(OC)ccc1OC 73503900 PZIHFVIHRYWYOS-ZDUSSCGKSA-N 295.383 1.312 30 40 CDEB CC(C)n1nnnc1COc1cccc(F)c1C#N 95974599 GKDJFVBDDCVEHC-UHFFFAOYSA-N 261.260 1.844 30 40 CDEB CCCC/N=C(/NCc1nc(C)no1)N1CCCC1 75127769 CBVDQJRXSPDWCE-UHFFFAOYSA-N 265.361 1.720 30 40 CDEB N#CCCn1nc(Br)nc1Br 67799151 MKMSRFKPWJRYQG-UHFFFAOYSA-N 279.923 1.717 30 40 CDEB COc1ccc(-c2nc(SCC#N)[nH]c(=O)c2C#N)cc1 39629891 JNOZIQORVXVUCK-UHFFFAOYSA-N 298.327 1.933 30 40 CDEB CCOc1ccc(/N=C/N=C2\NC(=O)CS2)cc1 226820346 SDIIRCKRCINRET-UHFFFAOYSA-N 263.322 1.964 30 40 CDEB C#CCNC(=O)N[C@H]1CCCOc2cc(F)ccc21 95464205 GMQKWLGIZKONFC-LBPRGKRZSA-N 262.284 1.972 30 40 CDEB N#CCNC(=O)c1cn(-c2cccc(Cl)c2F)nn1 95989144 QDAXWLMFJCLZOU-UHFFFAOYSA-N 279.662 1.313 30 40 CDEB C/C(CC(=O)Nc1ccc(C)cc1)=N/NC(N)=S 17211518 QJAQWCKSIJWEKL-DHDCSXOGSA-N 264.354 1.533 30 40 CDEB N#Cc1cccnc1NCc1nnc2ccccn12 32534246 DISNRGXTERIXGP-UHFFFAOYSA-N 250.265 1.608 30 40 CDEB Cc1c([C@@H]2Nc3ccccc3C(=O)N2O)cnn1C 373386 KMTNEQUFQXKRIF-GFCCVEGCSA-N 258.281 1.684 30 40 CDEB NC(=O)c1ccccc1/N=C/c1ccc(O)cc1O 65705 MQNIONOCFNYCPJ-LZYBPNLTSA-N 256.261 1.947 30 40 CDEB COC(=O)[C@@H](NC(=O)C#Cc1ccccc1)C(C)(C)C 78986708 OZUHWOSYBUAHPB-CQSZACIVSA-N 273.332 1.742 30 40 CDEB N#C[C@@H](C(=O)Cn1cncn1)c1nc2ccccc2[nH]1 41495051 WPKFPQBNFBYGPU-VIFPVBQESA-N 266.264 1.031 30 40 CDEB O=S1(=O)OC(F)(F)[C@@]1(F)C(F)(F)C(F)(F)F 103627184 XFQNCGMSDNWFBS-UWTATZPHSA-N 280.092 1.803 30 40 CDEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCOCC1 19846671 RBDMDGZCFCPEDD-NSHDSACASA-N 259.309 1.217 30 40 CDEB C[C@H]1CCc2ccccc2N1C(=O)Cn1cnc(C#N)n1 14144478 MLVOQXPXLUAFGY-NSHDSACASA-N 281.319 1.518 30 40 CDEB C=CCNC(=S)NCc1cn2ccsc2n1 9137768 WOUVAZDYZRNKKF-UHFFFAOYSA-N 252.368 1.546 30 40 CDEB C#Cc1cccc(N(CC)CC(=O)NC[C@@H]2CCCO2)c1 95431894 IVOHOPBYVOBALW-INIZCTEOSA-N 286.375 1.789 30 40 CDEB C[C@]1(/N=C/Cc2ccccc2)CCS(=O)(=O)C1 28615201 VRKBGVSKGWDEJR-FYQHACEVSA-N 251.351 1.877 30 40 CDEB COC(=O)N1CC[C@H](Nc2ccc(Cl)c(C#N)n2)C1 78406853 MEEOWTRBXDTHBN-QMMMGPOBSA-N 280.715 1.859 30 40 CDEB N#C[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217997072 OXNLFGWCJKMBDZ-UWVGGRQHSA-N 256.714 1.107 30 40 CDEB C[C@@H](NCC#N)c1cc(F)ccc1N1CCC(O)CC1 225546989 QULGXGLYBFZLOX-LLVKDONJSA-N 277.343 1.961 30 40 CDEB C[C@@H]1OCC[C@@]1(C)NC(O)=Nc1cc(N(C)C)ncn1 329503968 IFGLLYFWMRBLMH-TVQRCGJNSA-N 279.344 1.245 30 40 CDEB N#CC1(C(=O)NC[C@@H](O)c2ccsc2)CCCC1 89885430 JCROQJKOIMJCDJ-LLVKDONJSA-N 264.350 1.982 30 40 CDEB CS(=O)(=O)CCNc1c(Cl)cccc1C#N 96429830 ZIVVOLGXXHTPFC-UHFFFAOYSA-N 258.730 1.668 30 40 CDEB Cc1cc(C)n(/N=C/c2ccccn2)c(=O)c1C#N 1601450 XDIZUBXQBYDZSS-RQZCQDPDSA-N 252.277 1.614 30 40 CDEB C/C(=N/NC(=S)/N=c1/[nH]ccs1)c1ccccn1 5502934 ZKDZODSVPQCQJV-NVNXTCNLSA-N 277.378 1.671 30 40 CDEB CC(=O)C(C(=O)c1ccc(C)cc1)=C1NCCCN1 96788 BKIKPWFIESIGNY-UHFFFAOYSA-N 258.321 1.561 30 40 CDEB N#CCC[C@@H](C#N)CN[C@H]1CCCN(c2cccnn2)C1 69925180 CUNKBMUQVMISMX-KBPBESRZSA-N 284.367 1.479 30 40 CDEB N=C(N)N/N=C(\c1ccccc1)c1ccccc1N 4775280 RDWDJHJGPMFZPB-QGOAFFKASA-N 253.309 1.504 30 40 CDEB CCN(C[C@@H](C)C#N)Cn1ncc2ccccc2c1=O 64337287 GJUHBHHDTPOPIB-LBPRGKRZSA-N 270.336 1.836 30 40 CDEB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCC#N 8312561 ZSZMZTIMCSIPHD-UHFFFAOYSA-N 283.309 1.437 30 40 CDEB C/C(=N\N=C1\NC(=O)[C@@H](C)S1)c1ccc([N+](=O)[O-])cc1 17782369 DENILIYOMZVVQY-WPIAHNSYSA-N 292.320 1.926 30 40 CDEB aggregator C=CCNC(=S)N1CCN(Cc2ccccc2)CC1 19973456 MBDDVZJGNSHXPL-UHFFFAOYSA-N 275.421 1.865 30 40 CDEB O=[N+]([O-])c1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])o1 409095177 HHERPTVXVVGPTG-WUXMJOGZSA-N 277.196 1.937 30 40 CDEB C=CCNS(=O)(=O)c1sc(Br)nc1C 225768927 KZJONPLPSWRVPI-UHFFFAOYSA-N 297.199 1.678 30 40 CDEB N#Cc1ccccc1OCC(=O)N1CCCSCC1 48073910 MYWCZJWQCNZIHE-UHFFFAOYSA-N 276.361 1.903 30 40 CDEB COCCn1c(C)cc(/C=N/OCC(=O)O)c1C 226033035 NEZYQTBNOQPVAK-NTUHNPAUSA-N 254.286 1.186 30 40 CDEB C[C@@H](C#N)NS(=O)(=O)c1ccc2c(c1)N(C)CCC2 95439275 SJIYYXGEOYSXMS-JTQLQIEISA-N 279.365 1.259 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(C)[C@@]12O 14498881 YHDASZCBNPALIL-VZJVUDMVSA-N 260.289 1.455 30 40 CDEB biogenic,in-vitro O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cccc(O)c1 169690741 AWWXQDIPSLZJHT-RWGSIGEISA-N 296.326 1.923 30 40 CDEB N#Cc1cccc(C(=O)N[C@@H]2CC[C@H]3OCCO[C@@H]3C2)c1 252478123 ADYVSUBDSXNHLA-RBSFLKMASA-N 286.331 1.625 30 40 CDEB N#Cc1ccc(OCC(=O)N2CCCC[C@@H]2C(=O)O)cc1 36966363 JWJXYNNUKCEGOS-CYBMUJFWSA-N 288.303 1.403 30 40 CDEB CN1CCN(CC#C[C@@]2(C)CCCC(C)(C)O2)CC1 19933806 OECYDKRJPFXCND-MRXNPFEDSA-N 264.413 1.975 30 40 CDEB C=CCOC(=O)[C@@H](C)OC(C)O[C@H](C)C(=O)OCC=C 1730635 ABBUMVYKBPWITF-GHMZBOCLSA-N 286.324 1.601 30 40 CDEB Cc1ccc(/C(O)=N/S(=O)(=O)Cc2ccon2)cc1F 78976582 YVDCYMKSNNRGLI-UHFFFAOYSA-N 298.295 1.957 30 40 CDEB C/C(=N\C(C)(CO)CO)c1cc2ccccc2oc1=O 4701575 XHORWCKOXRWDLW-MHWRWJLKSA-N 275.304 1.345 30 40 CDEB CCN(CC)CCNC[C@H](O)COc1ccc(C#N)cc1 22038767 BXAIYNVDJZURBM-HNNXBMFYSA-N 291.395 1.229 30 40 CDEB CCCCCC/C=N\N1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 104384232 OIZHTLIILAFLPD-CGOYSKSASA-N 276.336 1.881 30 40 CDEB Cc1cc(O)nc(N/N=C/c2ccccc2C(=O)O)n1 8619280 KCMZECCBNACZAX-VGOFMYFVSA-N 272.264 1.635 30 40 CDEB Cc1ccn2cc(C(=O)N(C)C[C@H](C)C#N)nc2c1 57309189 AIZKDZXYFWXFMT-LLVKDONJSA-N 256.309 1.874 30 40 CDEB N#Cc1ccc(NC(=O)NC[C@H](O)COCC2CC2)cc1 58193389 WDZNVJGEWXFANU-AWEZNQCLSA-N 289.335 1.467 30 40 CDEB Cc1ccn(Cc2nc(-c3ccco3)no2)c(=O)c1C#N 97141218 RCVMNJMCDVTQIQ-UHFFFAOYSA-N 282.259 1.720 30 40 CDEB CCOc1ccc(S(=O)(=O)N(C)CCC#N)cc1 3440842 PQLBQNKDTWGZQG-UHFFFAOYSA-N 268.338 1.619 30 40 CDEB CCc1ccc([C@@H](C)NC(=O)Cn2cnc(C#N)n2)cc1 14143842 FXWJAVUZVLOUNT-LLVKDONJSA-N 283.335 1.590 30 40 CDEB N#Cc1ccc(Cn2nnn(-c3cccs3)c2=O)cc1 6590159 NDIZHDIJZHOWEB-UHFFFAOYSA-N 283.316 1.410 30 40 CDEB N#CCN(CC#N)C(=O)CCCOc1ccccc1 4673493 PUSCHCDRXBKQAU-UHFFFAOYSA-N 257.293 1.721 30 40 CDEB C=CCc1cc(O)ccc1OC[C@@H](O)CNC(C)C 5760474 HNXRWPIZRBNFDD-AWEZNQCLSA-N 265.353 1.858 30 40 CDEB world Cc1nnc(N/N=C/c2c(F)cccc2Cl)n1N 15081726 AJECYLUSBWJHCL-LHHJGKSTSA-N 268.683 1.539 30 40 CDEB C=CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1 69514278 JBYBAWJMSNENOQ-UHFFFAOYSA-N 268.361 1.040 30 40 CDEB Cc1cc(S(=O)(=O)N2CCOC[C@@H]2C#N)ccc1F 96428498 VWKNKSWPMWQGNM-JTQLQIEISA-N 284.312 1.047 30 40 CDEB COC(=O)N1CCC[C@@H]1C(=O)OCc1cccc(C#N)c1 71886804 JHHDQXHSMGFLPU-CYBMUJFWSA-N 288.303 1.832 30 40 CDEB C#CCN(C(=O)CC[C@@H](C)OC)c1nccs1 97238177 WSIQAQYMQXUAGQ-SNVBAGLBSA-N 252.339 1.924 30 40 CDEB CC(=O)C1=C(O)C(=O)O[C@@H]1c1cccc([N+](=O)[O-])c1 36611418 BJFSSBYXYIEXQC-LLVKDONJSA-N 263.205 1.594 30 40 CDEB COC(=O)Cn1c(C#N)cc(Br)c1C 78405590 JSWVKEFGXZPOEC-UHFFFAOYSA-N 257.087 1.604 30 40 CDEB CC(C)Cc1c(N)cc(C#N)n1CC(=O)N1CCCC1 225857750 WVYHNIZPPLTJNM-UHFFFAOYSA-N 274.368 1.763 30 40 CDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccno2)C1 225478598 XFLOBZAASHVTFF-SNVBAGLBSA-N 299.290 1.020 30 40 CDEB C=CCN1CCC[C@]12CCCN(C(=O)[C@@H]1CCCO1)C2 96214870 XSZMLNRZLFLXSI-HOCLYGCPSA-N 278.396 1.808 30 40 CDEB COc1cc(OC)c(OC)cc1COC[C@H]1CO1 95096190 VFUFDQXQRPGMOQ-JTQLQIEISA-N 254.282 1.628 30 40 CDEB CCc1ccccc1-n1nc(C#N)c(N2CCN(C)CC2)n1 256046282 DYBPYIZWLKHJPR-UHFFFAOYSA-N 296.378 1.453 30 40 CDEB N#CCN(C1CC1)S(=O)(=O)Cc1ccc(C#N)cc1 95988784 FCHFNOKJPHKLOP-UHFFFAOYSA-N 275.333 1.376 30 40 CDEB CCCCC1=C(O)/C(=N\N=C(N)N)c2ccccc2C1=O 17139917 VEHFVWUDURPLTH-PDGQHHTCSA-N 286.335 1.863 30 40 CDEB Cc1ccc([C@](C)(O)C(=O)/C=C/C(C)(C)O)c(O)c1 14776473 QXFMVTGSYGOMCS-KIUWMYQTSA-N 264.321 1.804 30 40 CDEB biogenic,in-vitro C[C@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@@H]1N(C)C 78895483 PWJOFHXYAWQJAS-STQMWFEESA-N 263.385 1.869 30 40 CDEB COC[C@@H](C)NC(=O)C(=O)Nc1cc(Cl)ccc1C#N 9981340 QSQSSZNTYIDWCZ-MRVPVSSYSA-N 295.726 1.301 30 40 CDEB O=C1C=C(N2CCN(C3=CC(=O)CCC3)CC2)CCC1 500480 PQJOHZJQRVVVPS-UHFFFAOYSA-N 274.364 1.878 30 40 CDEB COc1ccc2c(c1)CCN1C3=C(C(=O)C[C@H]21)C(=O)O[C@H]3C 4028250 SWVAAXVZZQDMOJ-TVQRCGJNSA-N 299.326 1.767 30 40 CDEB biogenic CC1=C2C=C[C@@]3(C)C[C@@H](O)[C@H](O)C[C@@H]3[C@@H]2CCC1=O 4831148 LBRYZVGRSWRPFK-JLHFOLKXSA-N 262.349 1.990 30 40 CDEB CC(=O)O[C@@]1(C/C(C)=N/O)C(=O)N(C)c2ccccc21 100261182 SVZKUPLZNZOGFQ-UWZYDCLUSA-N 276.292 1.662 30 40 CDEB CC(C)[C@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@@H]2C 100714007 YFTCCNUPLDVNDH-BGOOENEXSA-N 272.308 1.945 30 40 CDEB CCOc1ccccc1/C=N/Nc1nc(=O)[nH]nc1C 3946839 QIJLBCZBRGMAGP-RIYZIHGNSA-N 273.296 1.318 30 40 CDEB CN(C)c1nc(N)nc(COc2ccc(C#N)c(F)c2)n1 66749847 PAAWUSMIORVMEA-UHFFFAOYSA-N 288.286 1.110 30 40 CDEB C=C(C)[C@@H](Cc1ccccc1)S(=O)(=O)C[C@@H](C)O 5920566 QARGIYHSVHSBSV-TZMCWYRMSA-N 268.378 1.969 30 40 CDEB C=CCNC(=O)[C@H]1CSCN1C(=O)C1CCCC1 69561029 VADLXSVFABKULF-LLVKDONJSA-N 268.382 1.380 30 40 CDEB CO[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccccc1C#N 97020685 RNEUSPUYKRLWSE-QWHCGFSZSA-N 294.376 1.794 30 40 CDEB COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1cc(C#N)c[nH]1 88362569 AMCUBJLESGRGSX-NEPJUHHUSA-N 289.335 1.738 30 40 CDEB COC[C@@](C)(C#N)NC(=O)CCc1cccc([N+](=O)[O-])c1 89901557 YUMQVIRFWRFPCD-CQSZACIVSA-N 291.307 1.572 30 40 CDEB CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O 34803911 ITCAYUFDTCVNTE-UHFFFAOYSA-N 290.189 1.348 30 40 CDEB N#C[C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217996325 YOOBUDSPNVGZDG-WDEREUQCSA-N 271.725 1.388 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)C[C@H](C)c1ccccc1OC 78411076 KRBRDHHQWUYVAG-CMPLNLGQSA-N 274.320 1.644 30 40 CDEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccco2)C1 225481917 CXSBOZRUYNLVFF-LLVKDONJSA-N 298.302 1.625 30 40 CDEB COC(C)(C)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225789685 MBCVGRNLCPBYAJ-UHFFFAOYSA-N 276.292 1.847 30 40 CDEB CC(=O)OCc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 198023438 BZYYBVDLVNHJEM-UHFFFAOYSA-N 277.129 1.444 30 40 CDEB CC(C)(C)N(CC(N)=O)Cc1ccc(F)cc1C#N 96474595 IAFWWSVNWXUFRT-UHFFFAOYSA-N 263.316 1.783 30 40 CDEB N#Cc1nccnc1N1CCC[C@H](n2ccnc2)C1 95349647 IFEBKCHFPWYUNS-NSHDSACASA-N 254.297 1.386 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@@H](O)[C@H](O)C(=C)[C@@H]3C[C@@H]12 5341450 IHJJQRWGZDGKAE-BXCDGJFSSA-N 264.321 1.182 30 40 CDEB Cc1nc(CNC(=O)CNc2ccc(C#N)cc2)oc1C 69741286 XIUFLKYULXIYDR-UHFFFAOYSA-N 284.319 1.891 30 40 CDEB C=CCCC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1 76377912 WYAOGJJIBNCEOK-QWRGUYRKSA-N 259.371 1.425 30 40 CDEB C=CCN1C(=O)C2(CCCCC2)N[C@H]1c1csnn1 78784182 MJGIWEAPXFDQNF-LLVKDONJSA-N 278.381 1.857 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)C1CCC1 22110917 KTGZTHUBIKTXTI-YGRLFVJLSA-N 266.341 1.773 30 40 CDEB CC(C)(C)C(=O)C(=O)/C=C(\O)C(=O)Nc1ccccn1 104829305 ZLVMICVEMUEWBH-NTMALXAHSA-N 276.292 1.646 30 40 CDEB Cc1nc2c(Nc3cccc(C#N)c3)nc(N)nc2n1C 57279252 RAHTVZVYAAKMEM-UHFFFAOYSA-N 279.307 1.869 30 40 CDEB CC[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CCO1 27576970 PGTJUPGQLMQUDH-LBPRGKRZSA-N 280.349 1.358 30 40 CDEB CC(=O)Nc1cccc(CN/C(N)=N/Cc2ccco2)c1 58245911 ZNJALGIWQTZAFV-UHFFFAOYSA-N 286.335 1.843 30 40 CDEB N#Cc1ccc(OCC(=O)NCCCn2ccnc2)cc1 12601669 DPDMWQFQUQXEGA-UHFFFAOYSA-N 284.319 1.340 30 40 CDEB N#Cc1ccc(NC2CCN(c3ncccn3)CC2)nc1 44976027 GUQNXIRDYXEIHN-UHFFFAOYSA-N 280.335 1.824 30 40 CDEB CN(C(=O)c1ccc(OCC(N)=O)cc1)C1(C#N)CCC1 58380551 QDGNPKGEMJOPJH-UHFFFAOYSA-N 287.319 1.069 30 40 CDEB CN(CCn1cnc(C#N)n1)Cc1ccc(F)cc1 97139627 QBCKGDNIXGHMMS-UHFFFAOYSA-N 259.288 1.421 30 40 CDEB CN(C)c1ccnc(C(=O)N[C@@H](C#N)C(C)(C)C)c1 97104056 SMIMRUQUBBZTAJ-LBPRGKRZSA-N 260.341 1.816 30 40 CDEB CN1/C(=N\S(C)(=O)=O)C(C)(C)c2ccccc21 2541118 CHTNGFBJJBAYLQ-QBFSEMIESA-N 252.339 1.772 30 40 CDEB CC[C@H](C#N)NC(=O)Cn1cccc(C(F)(F)F)c1=O 65624509 ANYKQDFMEVDCBN-MRVPVSSYSA-N 287.241 1.285 30 40 CDEB Cc1cc(C)nc([C@H](C#N)C(=O)c2cc(C)[nH]c(=O)c2)n1 96007973 NOXLKQZZYDAURZ-GFCCVEGCSA-N 282.303 1.580 30 40 CDEB N#CCN1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1 69558369 NOGQMFSQEHPBBF-GFCCVEGCSA-N 297.355 1.092 30 40 CDEB C[C@H](C#N)N1CCC[C@H](NC(=O)OC(C)(C)C)C1 97085856 CMJIFLUDKAVPBF-MNOVXSKESA-N 253.346 1.888 30 40 CDEB Cc1cc(/C(O)=N/S(C)(=O)=O)c(C)n1-c1ccccn1 95351147 OJLNUCJBHHLGTA-UHFFFAOYSA-N 293.348 1.753 30 40 CDEB C=CCCS(=O)(=O)Nc1ccccc1C[S@@](C)=O 95940929 SZCXQFQORICFTB-KRWDZBQOSA-N 287.406 1.883 30 40 CDEB N#Cc1cnn2c1nc(N)c1nc(-c3ccccc3)oc12 28405932 UFPMFVPFUSSWDP-UHFFFAOYSA-N 276.259 1.991 30 40 CDEB CC(C)[C@@H](C(=O)NO)n1cnc2ccccc2c1=O 217603905 MLDARTPORWNCDY-NSHDSACASA-N 261.281 1.099 30 40 CDEB C#Cc1cccc(NC(=O)CN(C)c2cncc(C)n2)c1 195575557 KATFQRZRRNGENL-UHFFFAOYSA-N 280.331 1.841 30 40 CDEB CCS(=O)(=O)N1CCC(Nc2ncccc2C#N)CC1 42678259 OLXXYDMQZZENHK-UHFFFAOYSA-N 294.380 1.179 30 40 CDEB C=CCCS(=O)(=O)N[C@H](CN)C1CCCCC1 195544545 HOYKGOJDCBPMQG-GFCCVEGCSA-N 260.403 1.390 30 40 CDEB Cc1ccc(C#N)c(SC(=O)c2cnccn2)n1 5394304 GHABUZHVMDEYGK-UHFFFAOYSA-N 256.290 1.984 30 40 CDEB CC(C)c1ccc([C@H]2NC(=S)NC(=O)[C@@H]2C#N)cc1 17124963 HDJQVXQFMHSCQJ-VXGBXAGGSA-N 273.361 1.995 30 40 CDEB N#Cc1cccc(N2CCC[C@H](NC(=O)C3CC3)C2)n1 1889070292 PWHHOEFCIIZCDX-ZDUSSCGKSA-N 270.336 1.448 30 40 CDEB O=C[C@@H](/C=N/c1ccc2c(c1)OCCO2)[N+](=O)[O-] 104766313 RJTLKUAKRIMHLS-TZZQWBKVSA-N 250.210 1.004 30 40 CDEB COc1ccc([C@@](C#N)(CCN(C)C)CN(C)C)cc1 1675356 BPLSAGGTLCJGCS-MRXNPFEDSA-N 275.396 1.970 30 40 CDEB C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(F)cc1F 21914612 OJGGDUNZPAXACO-MRVPVSSYSA-N 291.261 1.305 30 40 CDEB CN(CC(=O)N1CCCC1)Cc1ccc(C#N)cc1 42306237 VQPAICYUURRTAA-UHFFFAOYSA-N 257.337 1.612 30 40 CDEB Cc1ccc2c(c1)/C(=N/Nc1nc(C)cc(=O)[nH]1)C(=O)N2C 105921823 NCSUPRZWDTVSQL-AQTBWJFISA-N 297.318 1.179 30 40 CDEB C/C(=N/N=C1\NC(=O)[C@H](C)S1)c1ccc([N+](=O)[O-])cc1 9189485 DENILIYOMZVVQY-DPVXPKBMSA-N 292.320 1.926 30 40 CDEB N#Cc1nc(-c2cccnc2)oc1N1CCOCC1 35672198 WZFSWRUXIRWIDR-UHFFFAOYSA-N 256.265 1.445 30 40 CDEB C=CCNC(=O)CN(C)c1ccc(OC)c(OC)c1 58265926 HASPNFJAKHYZSL-UHFFFAOYSA-N 264.325 1.442 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(O)cc1 3535095 TZGVJDYUNOSABJ-OAHLLOKOSA-N 290.319 1.603 30 40 CDEB C=CCNC(=O)C(=O)NCCCCc1ccccc1 408708154 OKUPCXYOQVAJLG-UHFFFAOYSA-N 260.337 1.428 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)Cc1cccs1 5786453 GKPVZTSRDNNACO-CQSZACIVSA-N 294.376 1.888 30 40 CDEB C[C@@H](C#N)CN(C)c1ncnc2c1cnn2CCC#N 97200085 IGVANRZBWXSCSD-JTQLQIEISA-N 269.312 1.336 30 40 CDEB CCN(CCC#N)C(=O)Cn1ccc2sccc2c1=O 97053616 VKDMZSCWBIAROF-UHFFFAOYSA-N 289.360 1.825 30 40 CDEB Cc1cc(C#N)cc(C)c1OC(=O)c1cc(C(N)=O)cn1C 95430956 ORWSSUYZUWRHIS-UHFFFAOYSA-N 297.314 1.832 30 40 CDEB N#Cc1ccc(N2CC[C@@H](Sc3cn[nH]n3)C2=O)cc1 89780997 SEZCMWXCXSYDTJ-LLVKDONJSA-N 285.332 1.574 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCCC[C@H]1C 7016512 SFGYQCYORKAHGW-OCCSQVGLSA-N 251.374 1.915 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)C#N 218379231 MXAMCZILEWHIPQ-AVGNSLFASA-N 264.350 1.117 30 40 CDEB CCC(CC)CS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1[N+](=O)[O-] 79037159 WASPWQIBEULWQB-IUCAKERBSA-N 278.330 1.374 30 40 CDEB Cc1nccnc1CCNCc1cccc(C#N)c1 339533388 SSVARLAQJJXPKG-UHFFFAOYSA-N 252.321 1.989 30 40 CDEB CN(CCC#N)C(=O)Cn1nc(-c2ccccc2)ccc1=O 54658815 PFNKETYBRYCLSN-UHFFFAOYSA-N 296.330 1.282 30 40 CDEB N#C[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CCO1 83421912 QZHKWWLQFSJKHX-SECBINFHSA-N 295.682 1.613 30 40 CDEB COCOCC[C@H]1C=CC[C@@H]2C(=O)C=C(OC)[C@H](O)[C@@]12C 5495799 XIZBYVIGQWQCLR-MPTQWLOMSA-N 296.363 1.670 30 40 CDEB CCn1c(NN)nc(-c2ccc(OC)cc2)c(C#N)c1=O 5508771 QPCJYGVMRZBUDB-UHFFFAOYSA-N 285.307 1.096 30 40 CDEB CCOc1ccc(/C=N/Nc2nc(=O)c(C)n[nH]2)cc1 15015601 GGXHHXQOQRXCOA-RIYZIHGNSA-N 273.296 1.318 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccco1 169314152 SARXGHBVLRRBLS-QWVRNPJUSA-N 270.288 1.811 30 40 CDEB CN1CCN(c2nc3ccccc3nc2C#N)CC1 26664353 JFHLOMBLMXUBJF-UHFFFAOYSA-N 253.309 1.253 30 40 CDEB CCNC(=O)/C(C#N)=N/Nc1ccc(OCC)cc1 27023925 NZBBROVTAKPZFJ-SFQUDFHCSA-N 260.297 1.513 30 40 CDEB C=CCCC(=O)N1CCC2(CCC(=O)N(C)C2)CC1 108531673 VTPUAQVNYXDSIB-UHFFFAOYSA-N 264.369 1.814 30 40 CDEB N#Cc1ccc(C(=O)NCCCCN2CCOCC2)cc1 48284904 PEZBHNFZWPHRJP-UHFFFAOYSA-N 287.363 1.400 30 40 CDEB O=C1CCCC(=O)C1=NNc1cccc([N+](=O)[O-])c1 109715433 WWSHEWXCBHHDQF-UHFFFAOYSA-N 261.237 1.685 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)COc1cccc(C#N)c1 6401154 PLAGBRGJLFXBQJ-OAHLLOKOSA-N 271.320 1.992 30 40 CDEB C#CC[C@H](NC(=O)[C@H]1C[C@@H](C)CC(C)(C)C1)C(N)=O 96002155 KUVPNFYOUITUQM-WOPDTQHZSA-N 264.369 1.442 30 40 CDEB CCc1nc2n(n1)C[C@@H](Nc1ccc(C#N)cn1)CC2 69841292 ATNLQIIJGRIHOV-NSHDSACASA-N 268.324 1.534 30 40 CDEB Cc1cnn(C[C@@H]2CN(C[C@H](C#N)CCC#N)CCO2)c1 69951568 KMLJKHAREXNCDT-GJZGRUSLSA-N 287.367 1.336 30 40 CDEB C[C@@H](C#N)CNC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1 72277551 GFRGCIQCJZOXHO-ZFWWWQNUSA-N 299.374 1.496 30 40 CDEB C#CCC(C)(C)OC[C@@H](O)CN1CCC[C@H](C)C1 35074986 OXEJFWJPBRYXHA-KBPBESRZSA-N 253.386 1.898 30 40 CDEB COCCOc1ccc(C#N)cc1OCCOC 34964906 KTOCATSUCSJPCT-UHFFFAOYSA-N 251.282 1.609 30 40 CDEB CC(=O)N[C@@H](CC(=O)OCC#N)c1cccs1 12173098 GQHWSNVOAOVIQL-VIFPVBQESA-N 252.295 1.382 30 40 CDEB C[C@](O)(C#Cc1ccccc1)CN1CCC[C@@H]1C(=O)O 5530875 DXQYIMQYFZAODR-ZBFHGGJFSA-N 273.332 1.338 30 40 CDEB C/C(=N\Oc1ncnc2ccccc12)n1cncn1 5829787 XXBJCMQVPKFJNO-RQZCQDPDSA-N 254.253 1.482 30 40 CDEB CN(/N=C/c1ccccc1C(=O)O)C1=NCCCCN1 1643157 HQLDPIYBJWWGBT-LICLKQGHSA-N 274.324 1.390 30 40 CDEB N#Cc1cccc(S(=O)(=O)NCCCOCC2CC2)c1 21700755 MILRLUSRSJCMIN-UHFFFAOYSA-N 294.376 1.653 30 40 CDEB C#CCOc1ccc(NC(=O)NC[C@H](O)C(C)C)cc1 76020134 QJZGHUMWLXYQDG-AWEZNQCLSA-N 276.336 1.837 30 40 CDEB C=CCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OCC=C 4430136 CATDJXLIBJDBGK-BKUVIOGVSA-N 266.293 1.238 30 40 CDEB N#CC(C#N)[C@@H](c1ccccc1)c1c(O)[nH]c(=S)[nH]c1=O 6648844 IGSSWQUEMAQXNK-SNVBAGLBSA-N 298.327 1.933 30 40 CDEB N#C[C@@]12C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C(=O)[C@]1(C#N)[C@H]1C=C[C@H]2C1 103909724 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NEUJRHBTBQQTMW-UHFFFAOYSA-N 265.312 1.847 30 40 CDEB N#Cc1nnc2c(-c3ccc(Cl)cc3)cnn2c1N 36559185 XVHLZCUFEGFMQY-UHFFFAOYSA-N 270.683 1.899 30 40 CDEB Cc1cc(CCNC(=O)c2ccc(C#N)cc2)on1 77122851 BNKWDEJYAHCCAB-UHFFFAOYSA-N 255.277 1.827 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1cccc(F)c1 218654644 OIYBGDGTVSIQFH-GRYCIOLGSA-N 256.298 1.541 30 40 CDEB COC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218069079 QMQSEHIODDQHAI-MELADBBJSA-N 295.360 1.362 30 40 CDEB C[C@@H](C[S@](C)=O)N(C)Cc1ccc(F)c(C#N)c1 97161707 OEHRGGXUOKAQOY-XTZNXHDOSA-N 268.357 1.896 30 40 CDEB NS(=O)(=O)c1ccc(/N=C2\CCC[C@H](C(=O)O)O2)cc1 17354295 KZLIPBNBVJKEOB-PIYPRNMZSA-N 298.320 1.018 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]1(O)CO 35454903 YMOQABSTCGJNMC-UXOAXIEHSA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro Cc1oncc1CNS(=O)(=O)c1ccc(C#N)cc1 575604666 CIUBZPRWTIRLOK-UHFFFAOYSA-N 277.305 1.333 30 40 CDEB CC(C)c1cn2c(C(=O)ON(C)C)cccc2[n+]1C 387446 HBFKSZNVGSPKKC-UHFFFAOYSA-N 262.333 1.521 30 40 CDEB C[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)C(=O)NCCc1ccccc1 102625480 HWULTYXJXAOVGL-KWCYVHTRSA-N 270.332 1.710 30 40 CDEB CC1(c2ccc(F)cc2)[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 1624715 CXCPZHNDBRGVNP-QWRGUYRKSA-N 271.251 1.019 30 40 CDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C#N)cc1 8300768 LFHFXYGEGHRQRJ-BHYGNILZSA-N 293.370 1.632 30 40 CDEB biogenic,in-vitro CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(C#N)cc2)C(=O)O1 23624387 SQBLVFGEEVSTPI-LFAOLKIESA-N 281.267 1.786 30 40 CDEB COc1ccc(/C(C)=N\NC(N)=S)cc1[N+](=O)[O-] 56683354 LIMQSBGTRGCVNA-SDQBBNPISA-N 268.298 1.161 30 40 CDEB N#Cc1c[nH]c2c3cc4c(nc3nn2c1=N)CCCC4 105896141 UJBFIMMYZBIKPI-UHFFFAOYSA-N 264.292 1.441 30 40 CDEB N#Cc1nc(NC(=O)CCc2ccccc2)[nH]c1C#N 26273689 MBQITYOBYFUXAS-UHFFFAOYSA-N 265.276 1.724 30 40 CDEB N#Cc1nc(NC(=O)c2ccccc2F)[nH]c1C#N 26273739 YMQUKBHUHLMDDC-UHFFFAOYSA-N 255.212 1.544 30 40 CDEB COC(=O)[C@@H]1C(=S)Nc2ccccc2O/C1=N/C=O 100955346 BRLHTNRDKSBCJV-CVZWZAMJSA-N 278.289 1.162 30 40 CDEB Cn1c(Sc2ccccc2F)c(C#N)c(=O)n(C)c1=O 48399020 PYLNEHVYYIPFFT-UHFFFAOYSA-N 291.307 1.246 30 40 CDEB N#Cc1ccnc(N2CCN(c3ncccn3)CC2)c1 19475170 JCRPZIOICDLEDW-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB C[C@@H](c1ccncc1)N(C)CC(=O)N[C@@](C)(C#N)C1CC1 96485793 LOYHEKBOEQVJIP-LRDDRELGSA-N 286.379 1.883 30 40 CDEB COc1ccc(S(=O)(=O)NC2(C#N)CCC2)cc1C 84093711 KHTHLPAKKCBFPT-UHFFFAOYSA-N 280.349 1.728 30 40 CDEB N#Cc1cccnc1NC[C@H]1CCCN1c1cccnn1 72276312 TYGIIIZBWWJZHS-CYBMUJFWSA-N 280.335 1.824 30 40 CDEB C=CCC[C@H](O)CN1CCCN(C(=O)C(C)C)CC1 95966205 QKWQFLPJWQJKAJ-AWEZNQCLSA-N 268.401 1.504 30 40 CDEB C#CC[C@@H](N[C@H](C)Cc1ccccc1SC)C(N)=O 95940878 FUSBVBLBDAJQFU-DGCLKSJQSA-N 276.405 1.806 30 40 CDEB N#Cc1ncn(Cc2noc3c2CCCC3)c1C#N 97235143 UUYNUPBLNXIHPV-UHFFFAOYSA-N 253.265 1.542 30 40 CDEB CCN1C(=O)[C@H](C)[C@H]2C(C)=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 230113106 STZVUFVARQNHLJ-FRRDWIJNSA-N 293.330 1.496 30 40 CDEB CNC(=NC[C@@H](C)Oc1ccccc1Cl)NC 252485462 GWBFKPFYHIGQAF-SECBINFHSA-N 255.749 1.902 30 40 CDEB Cc1cccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)c1 256048630 UYRYXUJJZIKTHW-UHFFFAOYSA-N 282.351 1.199 30 40 CDEB CC(C)N(CC#CCNS(=O)(=O)C(C)C)C(C)C 75164563 MALDOVMQXHVRID-UHFFFAOYSA-N 274.430 1.436 30 40 CDEB COC(=O)c1ccc(Cn2c(C)cc(C)c(C#N)c2=O)o1 212943888 YOQMJNBMWNJJBZ-UHFFFAOYSA-N 286.287 1.765 30 40 CDEB C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N/NC(N)=S 5854349 TZLCLAJZJQCGIR-CQPUUCJISA-N 297.224 1.441 30 40 CDEB CCOC(=O)N1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 16682948 ALCHYENEIWGTJQ-FNCLDAALSA-N 281.356 1.389 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1O 169306496 SFXLNOZIEDRHBR-DFERHECHSA-N 296.326 1.923 30 40 CDEB CC(C)CCNC(=O)C(=O)Nc1ccccc1C#N 4583618 PDWKACXYEIDNCQ-UHFFFAOYSA-N 259.309 1.659 30 40 CDEB Cc1ccc2nc3c(cc(C#N)c(=N)n3C(C)C)c(=O)n2c1 100549087 GXXONEDPHDVLRP-UHFFFAOYSA-N 293.330 1.890 30 40 CDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1C[C@@H]1CCCO1 12416266 DZKKMQVJNPNRFL-JTQLQIEISA-N 298.346 1.254 30 40 CDEB CCOc1ccc(/C=N/NC(=N)N)cc1Br 1410731 VJFYKCSPEKUGSU-MKMNVTDBSA-N 285.145 1.665 30 40 CDEB C=CCNC(=O)Nc1ccn(Cc2ccccn2)n1 58312407 LPOZGQLUSBSKMA-UHFFFAOYSA-N 257.297 1.634 30 40 CDEB N#Cc1ccc(OCn2nnc3ccccc3c2=O)cc1 3361183 IJQTYRYZAABYAS-UHFFFAOYSA-N 278.271 1.700 30 40 CDEB COC(=O)[C@]12CCC[C@@H]1CN(Cc1ccc(C#N)o1)C2 96009051 KAEJARGWAHANKY-ABAIWWIYSA-N 274.320 1.926 30 40 CDEB COC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1 218397403 FGYVMJAPKNTLHT-RWMBFGLXSA-N 283.324 1.492 30 40 CDEB COc1ccc(CC[C@]2(C)NC(=O)N(CC#N)C2=O)cc1 7411510 SBWVKWXHMFKKRA-HNNXBMFYSA-N 287.319 1.462 30 40 CDEB C=CCNC(=O)CN1C(=O)CCOc2ccccc21 8074773 VFSSZCIPOTYLKY-UHFFFAOYSA-N 260.293 1.104 30 40 CDEB C=CCCCN1C(=O)N[C@@](C)(c2cccnc2)C1=O 96461160 DCMPGQWWUNOLBL-AWEZNQCLSA-N 259.309 1.815 30 40 CDEB COCc1nn(Cc2cn3ccccc3c2C#N)c(=O)o1 96469872 ZPVYPXAUYWLPQO-UHFFFAOYSA-N 284.275 1.155 30 40 CDEB COCOc1cnc(F)cc1B1OC(C)(C)C(C)(C)O1 642814561 LXUGPRMZTOWFQL-UHFFFAOYSA-N 283.108 1.503 30 40 CDEB COC1=CC(=O)[C@@H]2CC=C[C@H](CC(=O)O)[C@@]2(C)C1=O 5495801 RICGRVKVEBJEKK-TVLCNXBWSA-N 264.277 1.342 30 40 CDEB C[C@@H]1CN(CCC(=O)Nc2sccc2C#N)CCO1 25835368 ODSHGEBMWNRNLP-SNVBAGLBSA-N 279.365 1.669 30 40 CDEB COC(=O)c1oc2ccccc2c1Cn1cnc(C#N)n1 40500962 REHIZXDCYNRQHL-UHFFFAOYSA-N 282.259 1.731 30 40 CDEB O=S(=O)(N/N=C/c1ccncc1)c1ccccc1 1558615 VGNLNHVRSVUDQK-GXDHUFHOSA-N 261.306 1.394 30 40 CDEB N#Cc1c(N2CCCC2)ncn(-c2ccccc2)c1=O 1645583 IZTJVZBYMUNPAN-UHFFFAOYSA-N 266.304 1.704 30 40 CDEB C=CCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C 3043683 HVGQFNFIVLDENI-UHFFFAOYSA-N 294.380 1.502 30 40 CDEB COc1cccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)c1 103502593 CTVXXPHLGLLOCO-CYBMUJFWSA-N 272.304 1.640 30 40 CDEB CCOC(=O)c1cc(C(F)(F)F)n2ncc(C#N)c2n1 12396557 HJUAUCVJZYJTPX-UHFFFAOYSA-N 284.197 1.796 30 40 CDEB CCCCCCCN(CCOCCO)CCOCCO 100923887 NSUMZADHIVXXJC-UHFFFAOYSA-N 291.432 1.277 30 40 CDEB C[C@H](NCC(=O)N[C@](C)(C#N)C1CC1)[C@H](C)n1cccn1 106790342 ZKVCBISWIXZPEE-SLEUVZQESA-N 289.383 1.231 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C2/C(=O)[C@H]3CC[C@@H]2C3)cc1 104145653 GUADFUXUUFDFET-ONVIOCPGSA-N 292.360 1.628 30 40 CDEB CN(CC(=O)NC(C)(C)C)Cc1ccc(C#N)cc1 26883218 XRGQLKRZSOXEJX-UHFFFAOYSA-N 259.353 1.905 30 40 CDEB CN(C)[C@@H](CN/C(N)=N/C[C@H]1CCCO1)c1cccs1 58159545 RFFOLGYTPFHSQQ-NEPJUHHUSA-N 296.440 1.434 30 40 CDEB C=CCNC(=O)COc1cccc(N2CCCC2=O)c1 44871911 PDYYKBUESAAUBP-UHFFFAOYSA-N 274.320 1.494 30 40 CDEB COC(=O)[C@@]12C=C[C@H](CC1)C(C#N)(C#N)C2(C#N)C#N 104374684 GBMTXUMSYNARHD-ZYHUDNBSSA-N 266.260 1.193 30 40 CDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 36394561 HBWIDDLTLQFRBX-UHFFFAOYSA-N 281.337 1.551 30 40 CDEB C[C@H](C#N)CN(C)C(=O)[C@@H](C)NC(=O)CC1CCCC1 65516734 OLTSCMVCTNXBGI-VXGBXAGGSA-N 279.384 1.689 30 40 CDEB CC(C)(C)[C@@H]1CCCN(CC(=O)NCC#N)CC1 71909414 KGRGPWLDMQYSCQ-GFCCVEGCSA-N 251.374 1.774 30 40 CDEB Cc1ccc(C(=O)O[C@@H]2CCCC[C@H]2C#N)c(=O)[nH]1 78612115 MALRWBKPSYGSEP-CMPLNLGQSA-N 260.293 1.923 30 40 CDEB N#CCC(=O)N1CCC[C@@]2(CCCN2Cc2ccncc2)C1 96071496 UZDKBTGSUSWTLW-QGZVFWFLSA-N 298.390 1.952 30 40 CDEB C=C(Cl)CSc1nnc(C2CCOCC2)n1N 96430268 HXGPZMGXBPHTQP-UHFFFAOYSA-N 274.777 1.731 30 40 CDEB C[C@H]1CN(c2cccc(F)c2C#N)CCN1C[C@@H](C)O 71859490 XNXGJSRKJJBFSV-NWDGAFQWSA-N 277.343 1.589 30 40 CDEB CC[C@H](C(C)C)S(=O)(=O)/N=C(\O)c1cc(C#N)cn1C 95409370 DCJKMWVHTYRGGK-GFCCVEGCSA-N 297.380 1.966 30 40 CDEB C/C(CCC(=O)O)=N\Nc1ccc([N+](=O)[O-])cn1 17302286 RHJUZZLQQOGUSP-KPKJPENVSA-N 252.230 1.642 30 40 CDEB COCCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(C)=O 2566554 UVZJPCAZMGLNTB-LCYFTJDESA-N 293.275 1.757 30 40 CDEB COCCCNC(=S)N/N=C/c1cccc(OC)c1O 6385347 PZMKXOPUYSOXMX-OQLLNIDSSA-N 297.380 1.235 30 40 CDEB N#Cc1ccc(C(=O)Nc2sccc2C(N)=O)cc1 4275732 AEXQMLJJSVBOPK-UHFFFAOYSA-N 271.301 1.971 30 40 CDEB COc1cc(N2CCN(c3ccnc(C#N)c3)CC2)ncn1 342840146 MAJGWJHBTPSTGP-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB O=C(COc1ccccc1)ON1C(=O)c2ccccc2C1=O 105603928 UCRNUJBOZZEJOR-UHFFFAOYSA-N 297.266 1.820 30 40 CDEB C=CCNC(=S)N[C@H](Cn1cccn1)C(C)(C)C 2770865 YFMJUAXQPMNLIX-LLVKDONJSA-N 266.414 1.948 30 40 CDEB CN(CCC#N)S(=O)(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 103445702 GZCWBIVRTBDEME-YRGRVCCFSA-N 299.440 1.881 30 40 CDEB Cc1ccc(CN2C[C@H](/C(O)=N/c3ncn[nH]3)CC2=O)cc1 23143410 ZABQMSXMHVOOGY-GFCCVEGCSA-N 299.334 1.750 30 40 CDEB C=CCN1C(=O)[C@](O)(c2cnc(N)s2)c2ccccc21 3281427 GAOFQHHZSBOVCW-CQSZACIVSA-N 287.344 1.494 30 40 CDEB C#Cc1cccc(NCC(=O)N2CCO[C@@H](C)C2)c1 56395346 ZEAJHZOMHBADAS-LBPRGKRZSA-N 258.321 1.327 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)C3CCCC3)CC2)nc1 29528892 YNAMWHSPIVJHGF-UHFFFAOYSA-N 284.363 1.792 30 40 CDEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(N(C)C)cc2)S1 18255053 AEBDKOLWVUKTKO-WQLSENKSSA-N 289.360 1.859 30 40 CDEB C/C(=N\Nc1ccc2nncn2n1)c1ccncc1 4898586 DWIBTVGDAPLRNH-OQLLNIDSSA-N 253.269 1.355 30 40 CDEB CC/N=C(/N)N1CCN(c2cc(F)ccc2F)CC1 97021553 WKCHIUHTAZFJHK-UHFFFAOYSA-N 268.311 1.421 30 40 CDEB N#C[C@@H]1CCCC[C@H]1OC(=O)CCCNC(=O)C1CC1 78611997 WHPCPNYDHODUKJ-QWHCGFSZSA-N 278.352 1.918 30 40 CDEB Cc1noc([C@@H]2CCCN(C(=O)c3cc(C#N)cn3C)C2)n1 81037094 LDQQEVPKQPMBJA-GFCCVEGCSA-N 299.334 1.608 30 40 CDEB N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 4156408 NLTQCKKCLYXEFD-WVKUQDAKSA-N 264.284 1.870 30 40 CDEB CN(C)c1ccc(/C(=N/O)c2cc[n+](C)cc2)cc1 17024338 FMKCNZXAYWZOLW-UHFFFAOYSA-O 256.329 1.804 30 40 CDEB CC(C)(C)c1nn2cnnc2n(/N=C/c2ccco2)c1=O 4279671 HJDUFCVFAJSGKY-VIZOYTHASA-N 286.295 1.059 30 40 CDEB Cc1nnc(S)n1/N=C/c1ccc(OCC(=O)O)cc1 8227574 MYQLJNBYUOHBEQ-AWNIVKPZSA-N 292.320 1.221 30 40 CDEB O=C(/C=C/NCCc1ccccc1)C1C(=O)CCC1=O 100704235 LKIBEPATLKCZCT-PKNBQFBNSA-N 271.316 1.450 30 40 CDEB CCOC(=O)CO/N=C/C1=CC(=O)[C@H]2C[C@@H]1C2(C)C 1651736 KLTWOVVNRHJQKX-MTSWXOILSA-N 265.309 1.723 30 40 CDEB C[C@@H](OS(=O)(=O)c1ccc(N)cc1)C(F)(F)[N+](=O)[O-] 3156387 BPXGKTNWQXQPRN-ZCFIWIBFSA-N 296.251 1.232 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)NC(=O)NC(C)(C)C 12784147 FDBKVIFQWYNTAG-JTQLQIEISA-N 289.335 1.950 30 40 CDEB N#Cc1ncn(C[C@@H]2CN(c3ccccc3)C(=O)O2)c1C#N 97148269 CUVWKDIKVQPRNY-GFCCVEGCSA-N 293.286 1.652 30 40 CDEB CCOC(=O)c1sc(NC(=O)CN(C)C)c(C#N)c1C 409385081 IZKWAMSVWVKBIB-UHFFFAOYSA-N 295.364 1.605 30 40 CDEB O=C1NC2=C(C(=O)CCC2)[C@H](c2ccc([N+](=O)[O-])cc2)N1 5257667 GKUBPDAWHOKAML-ZDUSSCGKSA-N 287.275 1.956 30 40 CDEB Cn1ccnc1CN1CC[C@@H](CNc2ccc(C#N)cn2)C1 65578042 YUGDHHZWPNKHAY-AWEZNQCLSA-N 296.378 1.621 30 40 CDEB CC#CCSc1nnc(N2CCOCC2)s1 95961147 XWOJYZSVNBITEM-UHFFFAOYSA-N 255.368 1.490 30 40 CDEB CCCN(CCO)C(=O)NCc1cc(C#N)ccc1F 74798324 DSFHINXZYULKLZ-UHFFFAOYSA-N 279.315 1.611 30 40 CDEB C=CCc1cc(CO)cc(OC)c1OCC(=O)O 409117981 PRFNTUIKQTZNCA-UHFFFAOYSA-N 252.266 1.379 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO 225651126 ZYYLIJAKLBWQIW-QJPTWQEYSA-N 285.752 1.353 30 40 CDEB CCCNc1ccc(C#N)cc1NS(=O)(=O)N(C)C 96427079 KMIMAJFVHNAXSX-UHFFFAOYSA-N 282.369 1.598 30 40 CDEB C=CCNC(=O)NC(=O)CSc1ccccc1OC 49372884 UEPCPOPUVFGXBI-UHFFFAOYSA-N 280.349 1.799 30 40 CDEB N#CCCNC(=O)CSC[C@@H](O)c1ccccc1 49302601 ZNUOORXYKARLNX-GFCCVEGCSA-N 264.350 1.483 30 40 CDEB CC[C@@H](C#N)S(=O)(=O)N[C@H](C)COc1ccc(C)cc1 95439636 AJTDQGCBWFJDJP-OCCSQVGLSA-N 296.392 1.984 30 40 CDEB CC1([C@@H]2CCCN(c3ncccc3C#N)C2)OCCO1 97086193 SHLSABHMABOPBY-CYBMUJFWSA-N 273.336 1.933 30 40 CDEB N#Cc1ccc(NC(=O)CSc2nccc(=O)[nH]2)cc1 6813549 HZJXMRJFFUKHLJ-UHFFFAOYSA-N 286.316 1.372 30 40 CDEB CC#C[C@](O)(C(=O)OCCCN(C)C)C1CCCCC1 5601256 TZFUGGVANCSYFO-MRXNPFEDSA-N 281.396 1.816 30 40 CDEB C/C(=C\CNc1ncnc2c1ncn2CCC#N)CO 16958739 DCVCQYZTZWDEHV-XCVCLJGOSA-N 272.312 1.090 30 40 CDEB COc1ccc(C(=O)/C=C/[n+]2ccc(N)cc2)cc1 5513527 ALDZSLDKELBOAA-DHZHZOJOSA-O 255.297 1.919 30 40 CDEB N#Cc1cccc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)n1 1889061763 CIMULUVMJSLMRM-CHWSQXEVSA-N 268.364 1.874 30 40 CDEB COC(=O)C(=C\N(C)C)/N=C/c1ccc(OC)cc1 100926105 IBGQDEGOGKCBIG-ZINDJXDISA-N 262.309 1.690 30 40 CDEB CC(=O)C1=C(O)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 269072 IOSWVHDCHIENFW-SNVBAGLBSA-N 262.221 1.167 30 40 CDEB C[C@H]1CN(C(=O)[C@H](C)Oc2ccccc2C#N)CCO1 29781993 IKXNFUOTHQOURH-RYUDHWBXSA-N 274.320 1.573 30 40 CDEB CC1(c2ccccc2Cl)[C@H](C#N)C(=O)NC(=O)[C@H]1C#N 1624726 OKPLPGSFIVHOTL-NXEZZACHSA-N 287.706 1.534 30 40 CDEB Cc1c([C@H](C)NC(=O)CSCC#N)cnn1C 42045854 FJLBCRXRXYREPG-QMMMGPOBSA-N 252.343 1.163 30 40 CDEB C=C(Cl)CS(=O)(=O)/N=C(\O)c1cccc(C#N)c1 97138949 NDICGODOLWWRQC-UHFFFAOYSA-N 284.724 1.945 30 40 CDEB C[C@@H]1CCCC[C@@H]1NCCC(=O)N(C)CCC#N 97163493 ZBRCAXWSIAVQPF-OLZOCXBDSA-N 251.374 1.917 30 40 CDEB N#Cc1ccccc1OCC(=O)OCCN1CCCC1=O 3258429 RFXHZRJJOKMBQO-UHFFFAOYSA-N 288.303 1.103 30 40 CDEB C[C@@H](CC#N)NC(=O)CNC(=O)/C=C/c1ccccc1 58341279 DZOYFXGZCANJLO-GUOLPTJISA-N 271.320 1.234 30 40 CDEB O=C1CCCC2=C1[C@@H](c1ccccn1)n1ncnc1N2 4412641 JEMHZXCRPRMHSI-CYBMUJFWSA-N 267.292 1.695 30 40 CDEB C#CCN(Cc1ccccc1Cl)C(=O)[C@H]1COCCO1 65766924 QANSNTBNYOKMOG-CQSZACIVSA-N 293.750 1.717 30 40 CDEB COc1ccccc1OCCC(=O)N(CC#N)C1CC1 65895076 WFBZMLHELYHIMQ-UHFFFAOYSA-N 274.320 1.979 30 40 CDEB N#Cc1cccnc1N1CCO[C@H](Cn2cccn2)C1 69392245 AVLMUJOUMAWFKX-ZDUSSCGKSA-N 269.308 1.055 30 40 CDEB Cn1ccnc1CN1CCN(CCCCC#N)CC1 69442886 CCHMENVDYRBYJJ-UHFFFAOYSA-N 261.373 1.232 30 40 CDEB N#Cc1c2c(c(=S)n(CCOCCO)c1N)CCCC2 9418398 CKSZWNQLDOVWGK-UHFFFAOYSA-N 293.392 1.559 30 40 CDEB N#CC1(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1 71915496 ZEELNBCZWSVTAC-ZZXKWVIFSA-N 257.249 1.780 30 40 CDEB CCN(CCC#N)C(=O)[C@@H](C(C)C)N1CCCC1=O 95979021 FKGYWWPYANHZQZ-CYBMUJFWSA-N 265.357 1.396 30 40 CDEB CCCN/C(=N/C)NCCCc1nc(C)cs1 89958993 JEFOBOCXCVKTER-UHFFFAOYSA-N 254.403 1.959 30 40 CDEB Cn1c(-c2ccc(/C=N\N=C(N)N)cc2)c[n+]2ccccc12 31430561 ULNMCQRZYXLRSD-GRSHGNNSSA-N 293.354 1.038 30 40 CDEB C[C@H](C#N)CNS(=O)(=O)c1cccc(Cl)c1F 96444888 MQZBIIFAEAOWLO-SSDOTTSWSA-N 276.720 1.917 30 40 CDEB CCOC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 15258574 JVJPESTYVVBUEW-UHFFFAOYSA-N 273.336 1.832 30 40 CDEB C/C(=N\C(=N)NC#N)c1cc2ccccc2oc1=O 16136699 KIYILBHBGXAXGX-CAOOACKPSA-N 254.249 1.607 30 40 CDEB COc1ccccc1NC(=O)/C(=C\N=C(\N)S)C(C)=O 16958468 QGNTUJSBSTYHCR-CLFYSBASSA-N 293.348 1.351 30 40 CDEB COc1ncc(NC(=O)C#Cc2ccccc2)cc1C(N)=O 160748326 YSDJQLOBDCBKGE-UHFFFAOYSA-N 295.298 1.179 30 40 CDEB Cc1nc(C#N)c(C#N)n1Cc1noc(CC(C)C)n1 155248053 VYTHUBANUIDNSZ-UHFFFAOYSA-N 270.296 1.565 30 40 CDEB C=CCNS(=O)(=O)CCCOc1ccc(F)cc1 13521816 XFQHSEZQTCMBJZ-UHFFFAOYSA-N 273.329 1.700 30 40 CDEB CC(C)(C)NC(=S)N/N=C/c1ccc(O)cc1O 166535 LTFUAYRGVLQXKC-NTUHNPAUSA-N 267.354 1.694 30 40 CDEB C#CCNC(=O)N1CCN(Cc2ccccc2)C[C@H]1C 76939608 GRMAVNFSGIHHQB-CQSZACIVSA-N 271.364 1.536 30 40 CDEB Nc1nnnn1/N=C\c1ccc(Cl)cc1Cl 1882679 JIJFUORJNUPQMM-QCDXTXTGSA-N 257.084 1.444 30 40 CDEB COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccccc1 4902527 NMJKPCLILILQQN-UHFFFAOYSA-O 288.283 1.530 30 40 CDEB C=CCOc1ccc(CNC[C@H](C)O)cc1OC 6585893 DTXGHMSJOVGTLQ-NSHDSACASA-N 251.326 1.730 30 40 CDEB C=CCNC(=O)[C@H](C)OC(=O)c1cc(C)oc1C 24223750 FXDAGRKNKCHNHI-JTQLQIEISA-N 251.282 1.744 30 40 CDEB C#CCNC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1 24587532 OXYFXKWEPKMEFX-UHFFFAOYSA-N 274.711 1.592 30 40 CDEB N#Cc1ncn(CC(=O)Nc2ccc(F)c(F)c2)n1 12818101 KHQQGAPCSQSUCY-UHFFFAOYSA-N 263.207 1.067 30 40 CDEB C[S+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O 38528830 JCQGDRARLOSJNC-QMMMGPOBSA-O 264.367 1.232 30 40 CDEB N#Cc1cnn(-c2ncccc2C(F)(F)F)c1N 63110943 GKZZYBJUXJKBAL-UHFFFAOYSA-N 253.187 1.740 30 40 CDEB in-vitro COCCNC(=S)NN=C1C2CC3CC(C2)CC1C3 5119917 ZYRYQWYFOUYJSS-UHFFFAOYSA-N 281.425 1.909 30 40 CDEB O=c1c2ccccc2nc(N/N=C/c2ccncc2)n1O 5323650 AFMPDSIWVZPTRG-CXUHLZMHSA-N 281.275 1.475 30 40 CDEB Cc1nnc2ccc(N/N=C/c3ccc4c(c3)OCO4)nn12 4721818 CJKAQTIARGWINQ-VIZOYTHASA-N 296.290 1.607 30 40 CDEB C#CCNC(=O)CN(C)Cc1ccc(Cl)s1 16343434 GQPCPFCEVUJFMV-UHFFFAOYSA-N 256.758 1.583 30 40 CDEB CC(C)OCCC(=O)NS(=O)(=O)c1ccc(C#N)cc1 69547121 HQMVWGGTBXRKNX-UHFFFAOYSA-N 296.348 1.178 30 40 CDEB CCCN(Cc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 71927989 HXGHIWFRWMLWCW-HNNXBMFYSA-N 292.404 1.957 30 40 CDEB COC(=O)[C@H](c1cccc(C#N)c1)N1CC[C@H](CO)C1 95430704 MRGPFZVEEUNRCN-JSGCOSHPSA-N 274.320 1.087 30 40 CDEB C=CCN(CCO)S(=O)(=O)c1ccc(C)cc1Cl 95433151 UVXNTKZMJIOFLQ-UHFFFAOYSA-N 289.784 1.817 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(C#N)CO 218338088 FOVKLPXDQKYJKZ-MCIONIFRSA-N 279.361 1.398 30 40 CDEB C[C@@H](C#N)N1CCN(CC(=O)N(C)C2CCCCC2)CC1 195559601 YTGRLBJYGPJQMZ-AWEZNQCLSA-N 292.427 1.307 30 40 CDEB CCO[C@H]1C[C@@](O)(CNc2ccc(C#N)nc2)C1(C)C 225592912 DSZIMNDYABIVAC-DZGCQCFKSA-N 275.352 1.931 30 40 CDEB N#C[C@]12COC[C@H](Cc3ccccc3)N1C(=O)OC2 329780452 YZLPRPROYPCMHG-GXTWGEPZSA-N 258.277 1.342 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O 225658733 GDNJITHVQXPAJJ-FRRDWIJNSA-N 297.763 1.949 30 40 CDEB CCO[C@@H]1C[C@H](O)C12CCN(c1ccc(C#N)nc1)CC2 195535343 LGTNTKVBBRZELE-LSDHHAIUSA-N 287.363 1.710 30 40 CDEB CCn1cc(C(=O)OCC2(C#N)CCOCC2)cn1 97235814 VZZSBVYXNUQTJA-UHFFFAOYSA-N 263.297 1.380 30 40 CDEB CSc1ncc(/C(C)=N/NC(N)=S)c(C)n1 6825226 HLZSLCHWOZHIMS-AWNIVKPZSA-N 255.372 1.064 30 40 CDEB CCCCCCOS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 5418167 DIXCTRQMWSOXJJ-SNVBAGLBSA-N 284.399 1.100 30 40 CDEB C=C(C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)CCC[C@](C)(O)[C@H]2C1 253389911 MQVIVQPBSOYUPI-JVSQWTDWSA-N 268.353 1.956 30 40 CDEB biogenic,in-vitro O=C1NC2=C(C(=O)CCC2)[C@@H](c2cccc([N+](=O)[O-])c2)N1 214850 INEKOAVRLXRVRM-CYBMUJFWSA-N 287.275 1.956 30 40 CDEB CCCn1nc2c(cc1=O)CN(c1ncccc1C#N)CC2 76063879 HYBRREQADAZJKH-UHFFFAOYSA-N 295.346 1.483 30 40 CDEB S=C(N/N=C/c1ccccn1)N/N=C/c1ccccn1 1728517 AEFUBJQHGKHVCN-CZCYGEDCSA-N 284.348 1.309 30 40 CDEB N#Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1Cl 37393094 KZRPXJBBZVIZEC-QMMMGPOBSA-N 264.668 1.649 30 40 CDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(Cl)cc1 103502903 UNWNJMCNLVDBHQ-JOYOIKCWSA-N 294.738 1.814 30 40 CDEB N/C(CCn1nc(C2CC2)cc1C(F)(F)F)=N/O 12394796 SCZPUECTEWIPLM-UHFFFAOYSA-N 262.235 1.916 30 40 CDEB COc1ccc([C@@H](C#N)N2CCO[C@H](C)C2)c(OC)c1 106540669 DQFISQAGYIVVRP-BXUZGUMPSA-N 276.336 1.989 30 40 CDEB O=[N+]([O-])c1ccc2c(c1)/C(=N\N1CCOCC1)C(O)=N2 57464391 FECMTTFNZJVVDZ-UHFFFAOYSA-N 276.252 1.233 30 40 CDEB N#CCS(=O)(=O)Nc1cccc(C(F)(F)F)c1 44509390 PILPCGNDHCVJHZ-UHFFFAOYSA-N 264.228 1.971 30 40 CDEB COc1ccc(CN[C@H]2CCCC[C@H]2C(N)=O)cc1C#N 97113843 UXULABPTBVCQQJ-KGLIPLIRSA-N 287.363 1.701 30 40 CDEB N#Cc1ccc(NCC(=O)N2CCN(C3CC3)CC2)cc1 58324672 RNDGFXFZJUJWMI-UHFFFAOYSA-N 284.363 1.277 30 40 CDEB C#CCNC(=O)N1CCN(c2ccc(C#N)cc2F)CC1 69594493 KWDWMLISHNJKEN-UHFFFAOYSA-N 286.310 1.162 30 40 CDEB CCOc1ccc(N/N=C2\C(=N)NN(C(C)=O)C2=N)cc1 16949007 GSHWSBWCMHSHJP-AYNBLPLNSA-N 288.311 1.174 30 40 CDEB CCN(CC#N)CCOc1cccc(S(C)(=O)=O)c1 71915650 HJSZEWRFRUFRAZ-UHFFFAOYSA-N 282.365 1.314 30 40 CDEB C#CCNC(=O)CN(C)Cc1c(F)cccc1Cl 96794930 KZIXBKJGZTWJLH-UHFFFAOYSA-N 268.719 1.660 30 40 CDEB C#CCNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 25253518 ATNXVLWPIROMID-LLVKDONJSA-N 266.341 1.383 30 40 CDEB CO[C@@]1(C)C[C@H](NS(=O)(=O)CCCCC#N)C1(C)C 74975633 ORIYUBOPAPVMED-AAEUAGOBSA-N 288.413 1.803 30 40 CDEB C=CCNC(=O)Cn1ccc(=O)c2cc(C)ccc21 225743028 FZODLDWJNMLWHW-UHFFFAOYSA-N 256.305 1.612 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O 225658771 GDNJITHVQXPAJJ-YNEHKIRRSA-N 297.763 1.949 30 40 CDEB CC(C)N1CCN(c2ncnc3c2cnn3CCC#N)CC1 97200174 CLGMNCYSZFYEOV-UHFFFAOYSA-N 299.382 1.270 30 40 CDEB N#C[C@]1(N)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 242547626 KOBXVIGDKABEQS-OAGGEKHMSA-N 298.367 1.847 30 40 CDEB N#Cc1ccc(NS(=O)(=O)c2ccccc2)cn1 96316069 UYLNGVQILIUCKK-UHFFFAOYSA-N 259.290 1.754 30 40 CDEB C#CCNC(=O)[C@H](C)N[C@H]1CC(C)(C)OC1(C)C 97100339 QGSGGPCMSGLASP-QWRGUYRKSA-N 252.358 1.060 30 40 CDEB C=CCN(C(=O)Cn1cnc(C#N)n1)c1ccccc1 12937593 SABXQHXMFRCJOD-UHFFFAOYSA-N 267.292 1.369 30 40 CDEB C[C@@H](CS(=O)(=O)Nc1cccc(C#N)c1)C(=O)O 19984034 FTYPKCPWRASREP-QMMMGPOBSA-N 268.294 1.021 30 40 CDEB N/C(=N\C1CCCCC1)N/C(N)=N/C1CCCCC1 203786993 ZDDZEGDQHYIYNA-UHFFFAOYSA-N 265.405 1.871 30 40 CDEB CC(C)C/C=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 4428683 DTPOEGCQYVYJHF-XYOKQWHBSA-N 285.325 1.905 30 40 CDEB C[C@@H]1C/C(=C\C[C@H](CC(N)=O)CC(=O)O)C(=O)[C@@H](C)C1 105152442 VUHCEJPYCQSKEW-AEUUFXFBSA-N 281.352 1.904 30 40 CDEB biogenic,in-vitro N#CCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 20181022 YGAVNYDEHIDYHP-UHFFFAOYSA-N 297.355 1.046 30 40 CDEB C=CCNC(=O)[C@@H]1CCCN(c2nc(C)cc(C)n2)C1 4967772 ZLADYOQQMFYPBN-CYBMUJFWSA-N 274.368 1.612 30 40 CDEB CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1O 6656416 WGDMYKDDQXGOIS-WLRTZDKTSA-N 273.745 1.611 30 40 CDEB CC(C)N(C(=O)C[n+]1cccc(/C=N/O)c1)C(C)C 1919997 QXCFNTRIAFKLRN-OVCLIPMQSA-O 264.349 1.428 30 40 CDEB CC(C)(C#N)C(=O)NCCc1nc(-c2ccccc2)n[nH]1 97379616 DZRPUEWIALBPSD-UHFFFAOYSA-N 283.335 1.680 30 40 CDEB C=C(C)CN(CC)C(=O)[C@@H]1CCCN(C(=O)N(C)C)C1 44917523 SUKHUVWGVAIJPO-CYBMUJFWSA-N 281.400 1.805 30 40 CDEB N=C1NN=C(N)/C1=N\Nc1c(Cl)cccc1Cl 3767579 CIGGRHUKNDNJFX-UHFFFAOYSA-N 271.111 1.614 30 40 CDEB CO/N=C/[C@@H]1C(=O)C[C@@H]2c3ccccc3CCN2C1=O 5320060 DQZARWXLLYEZPO-SUNVMROUSA-N 272.304 1.334 30 40 CDEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1 6736621 CHPGGJUXBNVLKU-CQSZACIVSA-N 297.318 1.704 30 40 CDEB N/C(=N\OC(=O)c1cccc(F)c1)c1ccccn1 4811632 QWDYDNRZUTZGNR-UHFFFAOYSA-N 259.240 1.698 30 40 CDEB Cc1cccc(N2CCN(C(=O)C(C)(C)C#N)[C@@H](C)C2)n1 71908099 AOTZDOZEQZCVGD-ZDUSSCGKSA-N 286.379 1.977 30 40 CDEB CS(=O)(=O)OCCc1c(Cl)cncc1Cl 115753791 LLGAAXZWQOYDOD-UHFFFAOYSA-N 270.137 1.907 30 40 CDEB C=CCOC[C@H](O)CN1C(C)(C)CC(O)CC1(C)C 96305987 KFBFVKGMSMULFU-CYBMUJFWSA-N 271.401 1.564 30 40 CDEB C#CCNC(=O)[C@@]12CCC(=O)N1c1ccccc1S2 95946562 ADYZHYVTUZNSJB-AWEZNQCLSA-N 272.329 1.365 30 40 CDEB CC(C)C(=O)N1CCN(Cc2cccc(C#N)c2)CC1 16391204 KQASHYIVVHVFCJ-UHFFFAOYSA-N 271.364 1.858 30 40 CDEB N=C(O)N1CC[C@@H](/N=C(/O)c2cccc(F)c2F)C1 330775136 RTHWOYHJEIBTIT-SSDOTTSWSA-N 269.251 1.836 30 40 CDEB C=C(C)C(=O)N1C[C@H]2CCN(c3ncccn3)CC[C@H]2C1 2056224018 AITSVTRSBREJQS-OKILXGFUSA-N 286.379 1.728 30 40 CDEB C=CCNC(=O)Cn1c(C2CCNCC2)cc2cccnc21 19016053 PTEYUVHNJBVURA-UHFFFAOYSA-N 298.390 1.806 30 40 CDEB C=CCNC(=O)NCCOc1ccccc1OC 40477789 LNHHQWLTSZEILH-UHFFFAOYSA-N 250.298 1.559 30 40 CDEB CC1=C[C@H]2C(=O)[C@@](C)(O)[C@@H]1[C@H]1[C@](C)(O)C(=O)C=C[C@]21C 4720706 YZZXAJIWLRXAHA-RZXMJWRJSA-N 276.332 1.025 30 40 CDEB COC(=O)CN(CC#N)Cc1cn2c(C)cccc2n1 84230519 QSWGZEHGBGBWJE-UHFFFAOYSA-N 272.308 1.141 30 40 CDEB C=CCNC(=O)c1ccc(=O)n(-c2ccccc2)n1 24562463 XPTZSVVBSFSNNN-UHFFFAOYSA-N 255.277 1.148 30 40 CDEB Cc1c(CN[C@@H](C)Cn2ccnc2)cc(C#N)n1C 58055298 YKLWQSBMTBVCBP-NSHDSACASA-N 257.341 1.580 30 40 CDEB C=CC/N=C(\N)NC[C@@H]1CCN(C)c2ccccc21 58245913 DIHFJSJSGDATKQ-LBPRGKRZSA-N 258.369 1.700 30 40 CDEB C=CCNC(=O)N[C@H]1OC(=O)c2c1ccc(OC)c2OC 2134007 IYIVCABIQHUMPU-LBPRGKRZSA-N 292.291 1.358 30 40 CDEB biogenic COCCN(CCOC)CCOc1cccc(C#N)c1 48334250 CEZZQFJQQHZMLS-UHFFFAOYSA-N 278.352 1.532 30 40 CDEB Cc1ccc(N2C[C@@H](C(=O)OCC#N)CC2=O)cc1 6081697 PPNUBZKRUCJIJG-NSHDSACASA-N 258.277 1.415 30 40 CDEB CNC(=S)N/N=C(\C)c1ccc2c(c1)OCO2 5163602 DKGZKYSGUBNMMW-NTUHNPAUSA-N 251.311 1.233 30 40 CDEB N#CCCCN1CCN(Cc2ccc(C#N)cc2)CC1 49971205 CDQLSPKPYZDJNJ-UHFFFAOYSA-N 268.364 1.980 30 40 CDEB COc1ccc(/C=N/N2C(=O)CSC2=S)c(OC)c1 4673157 MYZDRQFGPFIZDK-AWNIVKPZSA-N 296.373 1.898 30 40 CDEB C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)NC1CC1 6638060 HCJGPPRLMAECSW-VIFPVBQESA-N 258.277 1.382 30 40 CDEB C=CCNC(=S)NS(=O)(=O)c1ccccc1 9355175 ZDXYAAQWZYPADV-UHFFFAOYSA-N 256.352 1.025 30 40 CDEB C/N=C(/NC)NCCc1ccc(F)c(Br)c1 69656039 QHFTVPMQSFSQFM-UHFFFAOYSA-N 288.164 1.926 30 40 CDEB N#CCC[C@@H](C#N)CN1CCO[C@H](Cn2cccn2)C1 69621211 MHVBNJBOSLBQFX-KBPBESRZSA-N 273.340 1.027 30 40 CDEB CC/N=C(\NCC)NCc1cccc(NC(C)=O)c1 69656033 IVACWHQYIQQISG-UHFFFAOYSA-N 262.357 1.720 30 40 CDEB CN(CCCc1n[nH]c(N)c1C#N)Cc1cccnc1 89346084 JGCUIYFSVACZNR-UHFFFAOYSA-N 270.340 1.323 30 40 CDEB O=C[C@H](Br)CCN1C(=O)c2ccccc2C1=O 34375002 XMNSDCYVLIMUOT-MRVPVSSYSA-N 296.120 1.635 30 40 CDEB C=CCOC1CCN(C(=O)c2n[nH]cc2[N+](=O)[O-])CC1 195547413 DEAMUMPXCJFMTM-UHFFFAOYSA-N 280.284 1.125 30 40 CDEB Cn1nccc1C(=O)NCCC(=O)Nc1ccc(C#N)cc1 96192374 DLTDCCLCNZNBCP-UHFFFAOYSA-N 297.318 1.050 30 40 CDEB Cn1cc([C@](C)(O)CNc2ccc(Cl)c(C#N)n2)cn1 96421037 LCAXQEBCPQCOJM-CYBMUJFWSA-N 291.742 1.660 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2CC1CCOCC1 96056527 OIJDGMADGWOHSA-HUUCEWRRSA-N 278.396 1.664 30 40 CDEB COc1ccc2c(=O)n(C[C@H](C#N)CCC#N)cnc2c1 96487600 OPBYXCUHTJDMNA-NSHDSACASA-N 282.303 1.849 30 40 CDEB CC[C@H](C#N)C(=O)N[C@@H](C(=O)OC)c1ccccc1 50512635 PMWZUKNDQCFLLZ-ZYHUDNBSSA-N 260.293 1.567 30 40 CDEB Cc1ccccc1-n1nc(C#N)c(N2CCOCC2)n1 256048285 RYWWZXWNNQXKMJ-UHFFFAOYSA-N 269.308 1.284 30 40 CDEB CC[C@@H](C)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 3171601 LZUXKYBUXXZZCW-SECBINFHSA-N 270.336 1.873 30 40 CDEB C=C(C)[C@@](C)(C#CCN1CCOCC1)OC(C)=O 19830983 RULAASZXJNRMQJ-CQSZACIVSA-N 251.326 1.220 30 40 CDEB N#Cc1ccccc1CN1CCC(N2CCNC2=O)CC1 52215639 DUEVHPNCGSUYOF-UHFFFAOYSA-N 284.363 1.548 30 40 CDEB N#CCC(=N)N1CCN(c2cccc(Cl)n2)CC1 169653 DDIVUQAINKKUDC-UHFFFAOYSA-N 263.732 1.748 30 40 CDEB C[C@@H](C#N)N1CCC([C@](C)(O)C(F)(F)F)CC1 97161835 BJFSFAQYLZDFSR-WPRPVWTQSA-N 250.264 1.924 30 40 CDEB C=CCNC(=O)NC(=O)CN1CCc2ccccc21 7813621 MJPBHIIXDPLWQI-UHFFFAOYSA-N 259.309 1.061 30 40 CDEB C[C@H]1CN(Cc2cccc(C#N)c2)CCN1C[C@@H](C)O 71864250 CJRLAPDNDYVLPR-UONOGXRCSA-N 273.380 1.445 30 40 CDEB CCCS(=O)(=O)CC(=O)N[C@]1(C#N)CCC[C@H](C)C1 96408486 KNSZDPSUTXIECW-WCQYABFASA-N 286.397 1.400 30 40 CDEB CC/N=C(/NCc1ccn(C(C)C)n1)N[C@@H]1C[C@H]1C 95405813 QMCBUIMHKUXICN-DGCLKSJQSA-N 263.389 1.928 30 40 CDEB CC(C)c1nnc(CNc2nccnc2C#N)n1C 95997054 DYOROBWZLSVSDE-UHFFFAOYSA-N 257.301 1.212 30 40 CDEB N#Cc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409356552 HLPPNHYQKKUHJM-UHFFFAOYSA-N 290.282 1.856 30 40 CDEB N=C(N)N/N=C\c1ccc(N2CCCC2)c([N+](=O)[O-])c1 33928139 MQRIMSVRPUJYGV-NVNXTCNLSA-N 276.300 1.012 30 40 CDEB Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1 226669079 VQRVXYPDWCZTJP-RTNLOVBOSA-N 296.326 1.975 30 40 CDEB C#CCN(CC#CC)S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 98013684 MUKGZGVEQXCVCA-KBPBESRZSA-N 282.409 1.168 30 40 CDEB O=C(/N=C1/N=C(O)CN1)C1(c2cccc(Cl)c2)CC1 56214268 FQTUTRAQWJHLCB-UHFFFAOYSA-N 277.711 1.814 30 40 CDEB Cc1nc(CN2CCCN([C@H](C)CC#N)CC2)no1 106907746 GAHAEZNHKUHITF-LLVKDONJSA-N 263.345 1.188 30 40 CDEB CC(C)[C@@](C)(/N=C/c1ccc([N+](=O)[O-])cc1)C(N)=O 4293398 KABDQSUXZJMYPZ-MGMWDDNKSA-N 263.297 1.914 30 40 CDEB COc1cccc(-n2c(C)cc(C)c(/C(N)=N/O)c2=O)c1 11866609 RVIFKGYYGVPITM-UHFFFAOYSA-N 287.319 1.557 30 40 CDEB N=C(N)N/N=C1\CCCC[C@H]1c1cc(C(=O)O)ccn1 16778479 METDHJVATUVKQG-CHVKRKBBSA-N 275.312 1.276 30 40 CDEB N#C[C@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1 307352763 BZVUYGZBEQQFDN-NEPJUHHUSA-N 274.276 1.622 30 40 CDEB N#Cc1ccc(N2CCC[C@@H](NC(=O)C3CC3)C2)nc1 1058098253 LXCGFICJLVDHRW-CYBMUJFWSA-N 270.336 1.448 30 40 CDEB C=CCNS(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N 3664498 PEUPCNYSPPZDRX-UHFFFAOYSA-N 285.756 1.688 30 40 CDEB CCOC(=O)C1=C(C)N/C(=C\c2cccnc2)C1=O 20169342 IEWMACXVWKIKGA-XFFZJAGNSA-N 258.277 1.432 30 40 CDEB C#CCN1CCN(CCOc2ccc(Cl)cc2)CC1 40460983 QNPRVOCJHMWOBJ-UHFFFAOYSA-N 278.783 1.970 30 40 CDEB CCO[C@H]1C[C@H](N(C)CC(=O)NCC#N)C12CCCCC2 76040445 ZOCMFNSVUDQHNM-KBPBESRZSA-N 293.411 1.686 30 40 CDEB N#C[C@H]1CN(C(=O)NC2CC2)CCN1Cc1ccccc1 78813149 PMGGCMLLURIRKJ-HNNXBMFYSA-N 284.363 1.568 30 40 CDEB COc1cc(/C=N/n2cn[nH]c2=S)cc([N+](=O)[O-])c1O 34738815 QSKCOPUPRZGXJG-UUILKARUSA-N 295.280 1.445 30 40 CDEB O=C(N[C@@H]1c2ccsc2/C(=N\O)[C@H]1O)C(F)(F)F 104315540 XXPSPOTXMUYWET-BPJJZCAYSA-N 280.227 1.021 30 40 CDEB N#Cc1ccccc1NC(=O)COC(=O)c1cnccn1 3237727 XNAQBKDLBGCXQA-UHFFFAOYSA-N 282.259 1.144 30 40 CDEB CC[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CCO1 27576967 PGTJUPGQLMQUDH-GFCCVEGCSA-N 280.349 1.358 30 40 CDEB N#CCN(c1nccs1)S(=O)(=O)c1ccccc1 18030459 BFPOQBNAAPRTOK-UHFFFAOYSA-N 279.346 1.862 30 40 CDEB CN1NC(=N)/C(=N\Nc2cccc(C(F)(F)F)c2)C1=N 4477425 VNGWAKKPMMUKEQ-KXVMKEDVSA-N 284.245 1.878 30 40 CDEB CC[C@H](C)n1cnc(S(=O)(=O)Nc2[nH]ncc2C#N)c1 91052492 KLXWLTXMBDLERD-QMMMGPOBSA-N 294.340 1.250 30 40 CDEB C[C@H](Cn1cccn1)NCC(=O)NC1(C#N)CCCCC1 69387263 ATOYNGOOFUJMFR-CYBMUJFWSA-N 289.383 1.204 30 40 CDEB N#Cc1cccc(Sc2ncc([N+](=O)[O-])c(N)n2)c1 95412189 BGUORWIJZJIYMU-UHFFFAOYSA-N 273.277 1.990 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1ccc(C)cc1 218587003 VTMKVEAUVVJMLN-AVGNSLFASA-N 252.335 1.711 30 40 CDEB C/N=C(/NC)NCCOc1ccc(Br)cc1 76105384 OFCIBXLEMYGRCG-UHFFFAOYSA-N 286.173 1.623 30 40 CDEB C=CCO[C@@H]1C[C@H]2CN(Cc3cccc(C)n3)CCN2C1 96183226 YIVIHTQGMDBEDR-DLBZAZTESA-N 287.407 1.851 30 40 CDEB CCN1CCN(c2nn(-c3ccc(C)cc3)nc2C#N)CC1 256048635 UZVQSYUAXIUAOE-UHFFFAOYSA-N 296.378 1.589 30 40 CDEB CCCNC(=O)CNc1cc(C#N)ccc1OCC 49066600 SVKBHFLYJPTOFN-UHFFFAOYSA-N 261.325 1.895 30 40 CDEB CC(C)Oc1ccccc1/C=N/Nc1nncn1N 5230920 BUNVGQGXZVSSHI-VGOFMYFVSA-N 260.301 1.225 30 40 CDEB Cc1cc(N2CCN(C)CC2)nc(SCCC#N)n1 5926564 IXVUTPIVDKIXDQ-UHFFFAOYSA-N 277.397 1.543 30 40 CDEB CNC(=S)N/N=C/c1ccc(OC)c(OC)c1OC 5566395 RFTYHLZLOBIITG-VGOFMYFVSA-N 283.353 1.140 30 40 CDEB N#Cc1ccc(CN2CCO[C@@H](C(=O)N3CCCC3)C2)cc1 1889119569 HJJIXRSIJXOEJX-MRXNPFEDSA-N 299.374 1.381 30 40 CDEB CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)Nc1ccccc1C#N 585149886 XIGVQZXVMREIME-DGCLKSJQSA-N 285.347 1.905 30 40 CDEB C#Cc1cccc(NC(=O)CCCNC(=O)C2CC2)c1 30701605 CXDRMKUGBRMBKU-UHFFFAOYSA-N 270.332 1.913 30 40 CDEB O=C(/C=C\NCc1ccccc1)C1C(=O)CCCC1=O 100435845 RBDXNTWPOBOMHX-KTKRTIGZSA-N 271.316 1.797 30 40 CDEB CN1CCN([C@@H](C#N)c2ccc3c(c2)CCN3C)CC1 34936177 PPVOXEBKRIPQAM-INIZCTEOSA-N 270.380 1.491 30 40 CDEB N#Cc1cccnc1N[C@H]1CCCN(c2ncccn2)C1 44976651 ZPYQWNOQZCNLIV-ZDUSSCGKSA-N 280.335 1.824 30 40 CDEB C=CCNC(=O)N1CCC[C@@H](c2noc(CC)n2)C1 69718064 XKLRMVYPELUAOO-SNVBAGLBSA-N 264.329 1.707 30 40 CDEB CCc1nnc2n1CCN(C(=O)c1sccc1C#N)C2 71864853 UAWQSLAWKCSXLC-UHFFFAOYSA-N 287.348 1.430 30 40 CDEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1C 79006548 KLSVJEDBAVQLED-ZETCQYMHSA-N 265.309 1.639 30 40 CDEB N=C(N=C(N)N)N1CCC(Cc2ccccc2)CC1 215533793 MBNQLNTYLIJOOX-UHFFFAOYSA-N 259.357 1.149 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C=O 225632716 HSGZMAKLPZLPIZ-JHJVBQTASA-N 263.318 1.296 30 40 CDEB Cc1ccc(/C(O)=N/S(=O)(=O)Cc2ccon2)s1 96446457 LADLHQLDEJRYNG-UHFFFAOYSA-N 286.334 1.879 30 40 CDEB CC/N=C(/NCc1ccccn1)N[C@H]1C[C@H]2CC[C@H]1O2 253370694 UYMRSGOUGOJWLI-HZSPNIEDSA-N 274.368 1.457 30 40 CDEB COc1ccc(NC2=CC(=O)C(=O)c3ccccc32)nn1 1698116 QQLHEWWXBASUQZ-UHFFFAOYSA-N 281.271 1.704 30 40 CDEB C[C@H]1CCCN(S(=O)(=O)N(CCC#N)CC2CC2)C1 78697169 FJJJWANLZQSQAH-LBPRGKRZSA-N 285.413 1.589 30 40 CDEB CN/C(=N\C#N)SCCCn1c(=O)[nH]c2ccccc21 6691756 MGOROVPWQLQYPO-UHFFFAOYSA-N 289.364 1.509 30 40 CDEB N#C[C@H](C(=O)NC1CCCCC1)C(=O)c1cocn1 105756754 CBNRCSPUGJBFNG-JTQLQIEISA-N 261.281 1.446 30 40 CDEB CC(=O)N1CCN(Cc2ccc(C#N)o2)C(C)(C)C1 97139177 MXPYXAVVZZGWJK-UHFFFAOYSA-N 261.325 1.594 30 40 CDEB CN(CCC#N)CC(=O)Nc1cccnc1Cl 36019101 IOLWZKLXGNDVSO-UHFFFAOYSA-N 252.705 1.519 30 40 CDEB COc1ccccc1NC(=O)CCn1cnc(C#N)n1 14144560 ZAPIITRNMLFANL-UHFFFAOYSA-N 271.280 1.187 30 40 CDEB N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1ccccc1 6594616 NLODYMFSRNMWAW-UIGUPVFASA-N 295.389 1.170 30 40 CDEB COC[C@]1(C)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 66084185 TXRHCIZIGDPHLM-AWEZNQCLSA-N 273.292 1.015 30 40 CDEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCOCC1 16446402 ZQXQBTLOQSSJNF-GFCCVEGCSA-N 265.357 1.050 30 40 CDEB C[C@H](O)CN1CCC(CNCc2ccc(C#N)cc2)CC1 69349804 JDZWRNIBANUUJN-AWEZNQCLSA-N 287.407 1.741 30 40 CDEB COc1cccc([C@@H](O)CNC(=O)C2(C#N)CCCC2)c1 83970529 VUXKIXJQIANBNK-AWEZNQCLSA-N 288.347 1.929 30 40 CDEB C=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)CC[C@@H](O)[C@@H]1C 36375390 CHWPMFMUQATVNK-ARYYTZDLSA-N 250.338 1.798 30 40 CDEB biogenic,in-vitro COc1ccc([C@@H]2[C@@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218069522 PZQIJACFBFWKMR-UTUOFQBUSA-N 251.307 1.345 30 40 CDEB C=CCNC(=O)CN1C(=O)COc2ccc(C)cc21 35314900 OSDHRJONSMSKAN-UHFFFAOYSA-N 260.293 1.023 30 40 CDEB Cc1cc(C)nc(/N=C(\N)NCCc2ccccc2)n1 31649203 FVBRWQIUJUHLKQ-UHFFFAOYSA-N 269.352 1.872 30 40 CDEB CCNC1CCN(c2nnc(C)c(C)c2C#N)CC1 72221017 RLUZXZDIRDXLDK-UHFFFAOYSA-N 259.357 1.543 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1cccc(Cl)c1 225664516 VVACXPSTSWILHC-GMTAPVOTSA-N 258.726 1.666 30 40 CDEB CN(CCn1cccn1)C(=O)C#Cc1ccc2c(c1)OCO2 96474981 STYAMIYXHDLLOL-UHFFFAOYSA-N 297.314 1.122 30 40 CDEB C[C@@](O)(C#Cc1ccccc1)CN1CCC[C@H]1C(=O)O 248266220 DXQYIMQYFZAODR-GOEBONIOSA-N 273.332 1.338 30 40 CDEB CC1(C)OB(c2cnn(C3CCNCC3)c2)OC1(C)C 169810439 VCMSGGJUFFRKBZ-UHFFFAOYSA-N 277.177 1.107 30 40 CDEB N#CC(=O)C(=NNc1ccc(C(F)(F)F)cc1)C(=O)C#N 1554503610 QOOBIFMAFXGUGA-UHFFFAOYSA-N 294.192 1.659 30 40 CDEB CCOCCn1ccc(B2OC(C)(C)C(C)(C)O2)n1 694274406 BTAKYELMZPOPAR-UHFFFAOYSA-N 266.150 1.219 30 40 CDEB Cc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1 4281372 RJUDFLSSNHBANM-UHFFFAOYSA-N 285.303 1.633 30 40 CDEB C=CCNC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@@]21C 19576216 NWQSVMVTFDEKSY-HWWQOWPSSA-N 284.315 1.376 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)Cc1ccco1 7018423 XMZVGZPYQLLNER-CQSZACIVSA-N 263.341 1.766 30 40 CDEB CC(=O)/C(=N\Nc1ccccc1Cl)N1CCOCC1 101400589 RVZMRRGJJUNUMP-DTQAZKPQSA-N 281.743 1.987 30 40 CDEB C[C@@H]1CCC[C@@H](C(=O)OCC[N+](C)(C)C)[N+]1(C)C 1999355 ZRPJBDLMSFSJJW-OLZOCXBDSA-N 258.406 1.253 30 40 CDEB in-man C=CCN1C(=O)/C(=N\n2cnnc2)c2ccccc21 550263 JUQTZGUKHRQMRE-VBKFSLOCSA-N 253.265 1.063 30 40 CDEB Cc1ccccc1OCC(=O)O/N=C(\N)c1ccccn1 4191825 PFAXWHTYZIIVLJ-UHFFFAOYSA-N 285.303 1.633 30 40 CDEB COc1ccc(/C=N\N=C2/NC(=O)[C@H](C)S2)cc1 9189469 YZXLPFUAOLUXCX-AXSHELLZSA-N 263.322 1.637 30 40 CDEB C=CCNC(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 9752852 QYUOZKFEJOXTCM-UHFFFAOYSA-N 272.308 1.251 30 40 CDEB CC(=O)[C@@H]1C(=O)OC(C)=C(C(=O)c2ccccc2)C1=O 100221665 QELXRILISOJPER-NSHDSACASA-N 272.256 1.474 30 40 CDEB N#C[C@@H](C(=O)NC1CC1)C(=O)c1cc2c(s1)CCOC2 103330210 ASORHFVPOVADGV-SNVBAGLBSA-N 290.344 1.422 30 40 CDEB C/N=C(\NC)NC[C@@H]1CCN(c2ccc(Cl)cc2)C1 65433767 JCABOZXMUFXMGO-NSHDSACASA-N 280.803 1.961 30 40 CDEB C[C@H]1CN(S(=O)(=O)CCCCC#N)C[C@H](C)O1 65562114 MJNYHQHWVIHMOP-QWRGUYRKSA-N 260.359 1.119 30 40 CDEB COc1ccccc1OCC#CCNC[C@H]1CCCO1 4840129 OTMARELRHWWDCA-CQSZACIVSA-N 275.348 1.846 30 40 CDEB Cn1cnnc1SCC(=O)Nc1ccc(CC#N)cc1 7935525 BRKHDTUUNSMJFX-UHFFFAOYSA-N 287.348 1.612 30 40 CDEB Cn1ccnc1CN1CCN(c2ncccc2C#N)CC1 69348515 ZYCYZXDCIXZADM-UHFFFAOYSA-N 282.351 1.009 30 40 CDEB Cc1cc(C)c(/C=N/N=c2[nH]nc(C)n2N)cc1C 408720505 RXFUVVGSWOBWKH-VIZOYTHASA-N 258.329 1.093 30 40 CDEB C=CCNC(=O)N1CCN(c2ccccc2C#N)CC1 69624097 DIUCDYOKIOHBPX-UHFFFAOYSA-N 270.336 1.576 30 40 CDEB CN(Cc1nc2ccsc2c(=O)[nH]1)c1ccc(C#N)cn1 95944838 WUEBWQUZFOUMEO-UHFFFAOYSA-N 297.343 1.888 30 40 CDEB CC#CCN1CCO[C@H]([C@H](C)NC(=O)OC(C)(C)C)C1 110684394 GUUMRECSKVKHAR-STQMWFEESA-N 282.384 1.624 30 40 CDEB N#Cc1ccc(-n2nc(C#N)n[n+]2-c2ccc(C#N)cc2)cc1 71255650 GPFQNXROLXBOPG-UHFFFAOYSA-N 298.289 1.159 30 40 CDEB C=C(Br)CSc1nnc(CCOC)n1N 79107598 GZKGCTSOPVLJPY-UHFFFAOYSA-N 293.190 1.182 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)C(=O)C=C(C)[C@H]3C[C@@H]12 72320074 XAFJIIZCMNHLRS-UBIZHFCBSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro N/C(Cn1ccc(=O)c2cc(Br)ccc21)=N\O 78400833 NXXHWSMIVRBWPK-UHFFFAOYSA-N 296.124 1.510 30 40 CDEB N#CCn1nc(-c2cccs2)cc(C(=O)O)c1=O 225962572 UKLUHLNZTXDYSM-UHFFFAOYSA-N 261.262 1.194 30 40 CDEB COc1ccc(Cl)cc1C/C=N\OCC(=O)O 5048578 PAUHXCMKAGTZAU-ACAGNQJTSA-N 257.673 1.978 30 40 CDEB CC(C)c1ccc([C@@H]2NC(=S)NC(=O)[C@@H]2C#N)cc1 17124961 HDJQVXQFMHSCQJ-NEPJUHHUSA-N 273.361 1.995 30 40 CDEB CC1(C)OB(c2cccnc2-n2cccn2)OC1(C)C 206104952 MQXRKFDUUPOVSL-UHFFFAOYSA-N 271.129 1.567 30 40 CDEB COc1cc(N/N=C/c2ccccc2[N+](=O)[O-])ncn1 4595658 IMBLGQZSRKVZRS-VIZOYTHASA-N 273.252 1.839 30 40 CDEB N/C(=N\OC(=O)c1ccnc(Cl)c1)c1cnccn1 4280896 CGCMQUAQAJLTLS-UHFFFAOYSA-N 277.671 1.002 30 40 CDEB C#CCNC(=O)c1cnn(Cc2ccccc2Cl)c1 22609913 VRDMNSJZRIEFAK-UHFFFAOYSA-N 273.723 1.948 30 40 CDEB N#CC1(C(=O)N2CCC3(CC2)CNC(=O)C3)CCCC1 1565545760 OEBWELUFPCFCCU-UHFFFAOYSA-N 275.352 1.199 30 40 CDEB C=C(C)Cn1cnc2cc(OC)c(OC)cc2c1=O 20761211 XPVPKLRJEIDKQB-UHFFFAOYSA-N 260.293 1.990 30 40 CDEB biogenic CC1(C)CC(OS(C)(=O)=O)CC(C)(C)N1O 1872310 KBVZXNJHHQKIOT-UHFFFAOYSA-N 251.348 1.373 30 40 CDEB C=CCNC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2944548 UUSNTIGQBXXETA-NWDGAFQWSA-N 289.404 1.328 30 40 CDEB COC(=O)C1CCN(C(=O)/C=C/c2ccc(C#N)cc2)CC1 42236577 PJVCAHSWKGIZAR-VOTSOKGWSA-N 298.342 1.983 30 40 CDEB CC[C@H]1CN(c2ncccc2C#N)CCN1C[C@H](C)O 106906090 XTVHYXFWMWTSKE-JSGCOSHPSA-N 274.368 1.235 30 40 CDEB O=C1NC(=S)/C(=N/Nc2ccccc2O)S1 100847783 AZLJFAMIVGWQGD-WQLSENKSSA-N 253.308 1.901 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N[C@H]1CCS(=O)(=O)C1 5930067 WDNMSRNWYIHIOM-VIFPVBQESA-N 281.293 1.065 30 40 CDEB C[C@@](C#N)(NC(=O)CSc1ccccn1)C1CC1 7699675 DIZQBPWHHFVEGK-ZDUSSCGKSA-N 261.350 1.982 30 40 CDEB COC(=O)CCN1CCN(c2ccc(C#N)cc2F)CC1 69439172 MTCRNEVJBPUXOM-UHFFFAOYSA-N 291.326 1.382 30 40 CDEB N#C[C@H]1COCCN1C(=O)c1ccc(-n2ccnc2)cc1 96449109 HDKCCAHBDJKERH-AWEZNQCLSA-N 282.303 1.237 30 40 CDEB N/C(=N\CCc1cn2c(n1)CCCC2)N1CCCCCC1 97015394 MENHEYNTWNHENP-UHFFFAOYSA-N 289.427 1.953 30 40 CDEB Cc1cc(NC(=O)NC[C@H]2CCC[C@@H]2O)nn1CCC#N 95454833 PEDQBMUVZHZPKR-NEPJUHHUSA-N 291.355 1.388 30 40 CDEB C#CCN(Cc1nnc(C2CC2)o1)CC(F)(F)F 95442098 QQFKLWCZMKZVRA-UHFFFAOYSA-N 259.231 1.945 30 40 CDEB CN1CCC/C1=N\C(=S)CN1CCCC1=S 100695363 XDOZNEFYNRZMJR-FMIVXFBMSA-N 255.412 1.861 30 40 CDEB CC/N=C(/NCc1ccccn1)N[C@H]1C[C@@H]2CC[C@@H]1O2 195546227 UYMRSGOUGOJWLI-IHRRRGAJSA-N 274.368 1.457 30 40 CDEB COC(=O)Cc1ccccc1Cn1ccc(C)c(C#N)c1=O 97094688 UVYIOFUTIKVAFO-UHFFFAOYSA-N 296.326 1.792 30 40 CDEB N#CCCn1nnc([C@@H](NC(=O)c2ccccc2)C2CC2)n1 96410936 HJXDKZCYXIRQQH-ZDUSSCGKSA-N 296.334 1.468 30 40 CDEB CN(CCC#N)S(=O)(=O)c1cccc([N+](=O)[O-])c1 19834023 NNOJZUKBXPEAMU-UHFFFAOYSA-N 269.282 1.129 30 40 CDEB CC/N=C1/S[C@H](CC(=O)NC(C)C)C(=O)N1CC 13151361 UMELFLPWUSAFDZ-TWLKNAOBSA-N 271.386 1.241 30 40 CDEB O=C1C(Cl)=C(NCCCO)C(=O)c2ccccc21 100740436 YUENGGOHYPLCFY-UHFFFAOYSA-N 265.696 1.488 30 40 CDEB CCOC(=O)c1cn(C)c(=O)c(Br)c1C#N 1582020 NOGWAVUUYUTYMG-UHFFFAOYSA-N 285.097 1.196 30 40 CDEB C=CCNC(=O)[C@@H](C)OC(=O)c1c(C)cccc1[N+](=O)[O-] 22004050 UOGAAZCEMSSXNO-SNVBAGLBSA-N 292.291 1.751 30 40 CDEB C[C@@]1(c2ccc(Cl)cc2Cl)NCC(=O)N1O 4809306 GFDVXWGDUZDBRX-SNVBAGLBSA-N 261.108 1.987 30 40 CDEB C=CCNC(=S)Nc1ccc(N)c([N+](=O)[O-])c1 7529963 LSSXLLQPOHQPRA-UHFFFAOYSA-N 252.299 1.649 30 40 CDEB CN1C(=O)CS/C1=N\c1cccc(C(=O)O)c1 12364227 VPIAMVJQJJHOFF-QXMHVHEDSA-N 250.279 1.578 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc[nH]1 103307554 IDVPYOMTLIJLIY-TYXGODJGSA-N 281.315 1.402 30 40 CDEB N#CC1(C#N)[C@H]2CO[C@@H](C3=C2CCCC3)C1(C#N)C#N 100356881 ILYQRMBSDJJOKK-STQMWFEESA-N 264.288 1.953 30 40 CDEB N#C[C@H](C(=O)NC1CC1)C(=O)[C@@H]1C[C@@H]1c1ccccc1F 108063947 GAWZLAFPTBKSKL-UPJWGTAASA-N 286.306 1.917 30 40 CDEB CCC[C@@H](C#N)C(=O)N1CCCN(C(C)=O)CC1 44826908 TYQYMIZKQUFGHF-LBPRGKRZSA-N 251.330 1.007 30 40 CDEB C=C(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C 38242219 BALAVPVKVQRBKA-JTNHKYCSSA-N 283.393 1.929 30 40 CDEB COc1cc(/C(C)=N/N2CCOCC2)cc(OC)c1OC 5416357 QEXVEZPDRAGHBS-LFIBNONCSA-N 294.351 1.769 30 40 CDEB C=CCN1C(=O)/C(=C/c2sccc2C)C(=O)NC1=S 4723760 LDBCHCVBIBATEK-VQHVLOKHSA-N 292.385 1.869 30 40 CDEB N#CCCN(Cc1cccnc1)C(=S)NC(=O)C1CC1 5656038 SIDQBSWQSRCESD-UHFFFAOYSA-N 288.376 1.608 30 40 CDEB CCC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1 307163770 LZWMDXZRFZNWRT-UHFFFAOYSA-N 276.145 1.729 30 40 CDEB C#CCOc1ccc(N(C)CC(=O)NCC=C)cc1 70036601 BMRFQVFMIWGNFX-UHFFFAOYSA-N 258.321 1.437 30 40 CDEB C#CCNC(=O)c1ccc(I)c(C)c1 71799948 APBWOMLOEOOONV-UHFFFAOYSA-N 299.111 1.963 30 40 CDEB N#Cc1c(F)cccc1N1CCC[C@H](N2CCNC2=O)C1 72073073 RTRJUECGLVOCNC-NSHDSACASA-N 288.326 1.691 30 40 CDEB Cc1nnc2n1C[C@@H](CNc1ccc(C#N)cn1)CC2 72276442 BTYYOIVRSHZSCE-GFCCVEGCSA-N 268.324 1.528 30 40 CDEB CCCOc1ncccc1C/N=C(/N)N[C@H](C)COC 72272526 ZOGAALLSHQOGBA-LLVKDONJSA-N 280.372 1.310 30 40 CDEB C#CCNC(=O)CCNc1ccnc(C(C)(C)C)n1 95407793 UUJLIQVRBZXXRR-UHFFFAOYSA-N 260.341 1.326 30 40 CDEB C=C(Cl)CN(CC(=O)N1CCCC1)C[C@@H]1CCCO1 76050127 WHCGSBKASDIPDO-ZDUSSCGKSA-N 286.803 1.842 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)C1(C#N)C#N 218356238 OSFJCHDPAGYDAK-NEPJUHHUSA-N 278.308 1.760 30 40 CDEB CNC(=NC[C@H]1COC2(CCC(C)CC2)O1)NC 195551453 RVOCKCAYFUPZQM-AKJDGMEZSA-N 255.362 1.103 30 40 CDEB Cc1ccc(F)cc1NC(=O)C(=O)N(C)[C@@H](C)CC#N 132140333 XYYWHORLCMQVQQ-JTQLQIEISA-N 277.299 1.833 30 40 CDEB N#Cc1cn(Cc2nc3ccccc3s2)c(=O)nc1O 48252183 PRVDYGNQQVZFJA-UHFFFAOYSA-N 284.300 1.479 30 40 CDEB Cc1ccc(CC(=O)NCC2CCN(CC#N)CC2)cn1 96449609 MRWSXOYIGXONEU-UHFFFAOYSA-N 286.379 1.284 30 40 CDEB C=C(Cl)CN1CCC2(CC1)[C@@H](OCC)C[C@H]2O 96421798 BXOTVOGSDBOKCM-NEPJUHHUSA-N 259.777 1.991 30 40 CDEB C=CCO[C@@H]1C[C@@H]2CN(Cc3cccnc3)CCN2C1 96054978 JHYRBASBBOCVIN-HZPDHXFCSA-N 273.380 1.543 30 40 CDEB C=CCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1 13115386 ARCICKILUPONRD-UHFFFAOYSA-N 260.272 1.493 30 40 CDEB Cc1nc2nn(C)cc2c(=O)n1/N=C/c1ccccc1 1633062 BSJWZIDTGSKZCY-OVCLIPMQSA-N 267.292 1.321 30 40 CDEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1nncs1 29783788 JLSNXJGCMYOOGB-MRVPVSSYSA-N 274.305 1.816 30 40 CDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)C1CCCCC1 103502940 GQGMDCNFPPMAAK-CMPLNLGQSA-N 266.341 1.427 30 40 CDEB C#CCNC(=O)C[C@@H](NC(C)=O)c1ccc(C)cc1 26261385 OYCOJFRDTWJJSI-CQSZACIVSA-N 258.321 1.312 30 40 CDEB C=CCN(CC=C)C(=O)Cn1ncc(=O)c2ccccc21 58017887 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SECROXHTUCNCFD-UHFFFAOYSA-N 291.307 1.568 30 40 CDEB N#C[C@]1(N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 218033455 KOBXVIGDKABEQS-PMPSAXMXSA-N 298.367 1.847 30 40 CDEB CC(=O)N1CC(C(=O)Nc2cc(Cl)ccc2C#N)C1 70811426 IWNRORXHKSZQPM-UHFFFAOYSA-N 277.711 1.628 30 40 CDEB Cc1csc(C(=O)NCC#CCN2CCCC2)c1 75164654 ALASBRYCCCUDRE-UHFFFAOYSA-N 262.378 1.886 30 40 CDEB COC(=O)[C@H]1CN(C(=O)C2(C#N)CC2)c2ccccc2O1 225992154 JTEKKJZYJHRVPF-GFCCVEGCSA-N 286.287 1.257 30 40 CDEB C=C(Br)CNC(=O)N1CC[C@H](C)[C@H]1CO 190402659 VPRZYJFNPQTTEF-IONNQARKSA-N 277.162 1.307 30 40 CDEB C=CCN(c1ccccc1)S(=O)(=O)CCOC 96419759 FYOFETPPOVAPSR-UHFFFAOYSA-N 255.339 1.655 30 40 CDEB C=CCN(CC(=O)O)C(=O)c1ccc2ccccc2n1 92462937 OEVBHUBRPNHKCT-UHFFFAOYSA-N 270.288 1.948 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCCc1ccco1 4583653 ZWEOKEUMRJAXLI-UHFFFAOYSA-N 283.287 1.449 30 40 CDEB C=CCn1c(=O)c2c(Br)cccc2n(C)c1=O 1775986086 TZCXWZCXJGJNTQ-UHFFFAOYSA-N 295.136 1.649 30 40 CDEB CC#CCn1c(=O)n(C2CC2)c(=O)c2ccc(C)cc21 1565519134 DTFYKANDZUBIHH-UHFFFAOYSA-N 268.316 1.830 30 40 CDEB CCOc1ccc(/C=N/n2cn[nH]c2=S)c(O)c1 21361365 KWZNAIPYCIJALK-AWNIVKPZSA-N 264.310 1.927 30 40 CDEB C[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(F)cc1F 21914617 OJGGDUNZPAXACO-QMMMGPOBSA-N 291.261 1.305 30 40 CDEB N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(N)c1C#N 521453 JEDFAMSAOLBVGR-UHFFFAOYSA-N 254.209 1.106 30 40 CDEB N#Cc1ccc(OC(=O)c2ccc(-n3cncn3)nc2)cc1 3128700 PRKRFLMJMCFJRW-UHFFFAOYSA-N 291.270 1.753 30 40 CDEB C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)[C@@]2(C)O 29134496 IRPFOXRBPHCCTG-JISBIHODSA-N 280.320 1.341 30 40 CDEB biogenic,in-vitro CCOC(=O)NC[C@H](C#CCN(CC)CC)N(CC)CC 2329300 HUXCUZAZHPAEQL-HNNXBMFYSA-N 297.443 1.788 30 40 CDEB C=CCSCC(=O)N(CCN(C)C)C1CCN(C)CC1 75122175 ABEMKDMQPZIYRV-UHFFFAOYSA-N 299.484 1.390 30 40 CDEB CC(=O)C1=C(OCC2CCC2)C=[S@@](C)(=O)N=C1 218808400 VRLCENXGHQZRND-QGZVFWFLSA-N 255.339 1.362 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C#N)CO 225632882 WVSXHUFUQSFFFC-FRRDWIJNSA-N 265.334 1.089 30 40 CDEB C#CCNC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1 49398166 BEWSFVVMEAEIIU-UHFFFAOYSA-N 270.248 1.144 30 40 CDEB CC/N=C(/NCC)NCc1ccc(C(=O)N(C)C)cc1 97199635 RSTQIRYLUCKJDO-UHFFFAOYSA-N 276.384 1.463 30 40 CDEB CCOc1ccc(-n2nc(C#N)c(N3CCOCC3)n2)cc1 256048313 SCQZQLWMYPSRAP-UHFFFAOYSA-N 299.334 1.374 30 40 CDEB N#Cc1ncn(CCCOc2ccc3c(c2)OCO3)n1 49302512 DEKSSOWHKKCXOB-UHFFFAOYSA-N 272.264 1.348 30 40 CDEB O=C(N=C1NCCCCCN1)c1ccc([N+](=O)[O-])cc1 45438 ZSAFINZLTDPHIC-UHFFFAOYSA-N 276.296 1.454 30 40 CDEB CCC1(c2ccccc2)[C@H](C#N)C(=O)NC(=O)[C@H]1C#N 1588755 ILRPWOPPXDULGY-VXGBXAGGSA-N 267.288 1.270 30 40 CDEB CCOC(=O)[C@H]1C(=O)N(O)C[C@H]1c1ccc(F)cc1 3997626 QBFNJIRHZGGZRF-WDEREUQCSA-N 267.256 1.320 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1ncn[nH]1 22113103 NRYQMLFUQOZGLU-GZMMTYOYSA-N 267.358 1.340 30 40 CDEB CCS(=O)(=O)CCNc1cccc(F)c1C#N 37371198 JRYOZMKCZCVNBS-UHFFFAOYSA-N 256.302 1.544 30 40 CDEB Cc1cc(C)cc(-n2ncc3c(=O)n(CC#N)cnc32)c1 22877773 SIZVSLOYRLIEQV-UHFFFAOYSA-N 279.303 1.723 30 40 CDEB CCN(CC)C(=O)[C@H]1CCCN1/C=C/C(=O)C(F)(F)F 3179726 HXPWSZKCMOUQQX-TTZKWOQHSA-N 292.301 1.964 30 40 CDEB C=CCNC(=O)[C@H]1CC(=O)N(c2cccc(OC)c2)C1 12892045 ABQDUJYFZKRDRN-NSHDSACASA-N 274.320 1.350 30 40 CDEB N#Cc1ncn(CCOc2ccccc2[N+](=O)[O-])n1 48598040 OMWSKCGSZQXVDA-UHFFFAOYSA-N 259.225 1.137 30 40 CDEB C=CCNC(=O)NC(=O)COC(=O)c1cc(C)cc(C)c1 3512789 ZCXBGCCOEFTYRF-UHFFFAOYSA-N 290.319 1.472 30 40 CDEB C=CCNC(=C)NS(=O)(=O)c1ccc(C)cc1 5234345 WKKNPRREJSSPAB-UHFFFAOYSA-N 252.339 1.520 30 40 CDEB COc1ccc(OC)c(C(=O)Cn2cnc(C#N)n2)c1 14144045 WEHVAADZRVFSPR-UHFFFAOYSA-N 272.264 1.050 30 40 CDEB N#Cc1cnc(Nc2nc3ccccc3o2)nc1N 9009606 SPJRGKIIIDSETF-UHFFFAOYSA-N 252.237 1.815 30 40 CDEB C=CCN1C(=O)/C(=C\c2ccco2)C(=O)NC1=S 4742202 DXCFRTSHENGZCV-CLFYSBASSA-N 262.290 1.092 30 40 CDEB C=CCCOC(=O)[C@H](C)NC(=O)C1CCOCC1 67002145 ZKYDAOWVOPZPQY-JTQLQIEISA-N 255.314 1.037 30 40 CDEB COc1ccc(O)c(/C(C)=N/Nc2nc(C)cc(=O)[nH]2)c1 7891704 VRNCWIOUMMIRDF-RQZCQDPDSA-N 288.307 1.629 30 40 CDEB C#CCNC(=O)CSCCOc1cccc(C)c1 69347596 ULOPVISMXQITSA-UHFFFAOYSA-N 263.362 1.856 30 40 CDEB CC/N=C(\NCc1nccs1)NC[C@H]1CCCO1 72283305 VJTYRJULLCDWFQ-SNVBAGLBSA-N 268.386 1.377 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CNc1cccc(CO)c1 95351418 VMWLGQLJFKQXHV-HNNXBMFYSA-N 275.352 1.645 30 40 CDEB C=CCCC(=O)N(CC(=O)OCC)C[C@H]1CCCO1 89983732 RQTSXONLKHEULI-GFCCVEGCSA-N 269.341 1.523 30 40 CDEB CN(C)C1=CC2=C(CC(C)(C)CC2=O)O[C@@H]1N(C)C 22339669 NGVPBKIIRLKRBE-AWEZNQCLSA-N 264.369 1.993 30 40 CDEB CC1CCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC1 7016447 FURIYPVKOPNMCJ-AWEZNQCLSA-N 251.374 1.773 30 40 CDEB N#Cc1cccnc1NCCCOC[C@H]1CCOC1 96419470 JTBKJFYSRXGCJV-GFCCVEGCSA-N 261.325 1.808 30 40 CDEB COc1ccc2c(c1)CCC[C@H]2C/N=C(/N)N(C)C 97379187 LDMDGTABISVRAH-LBPRGKRZSA-N 261.369 1.991 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(C)cc1 242688579 VTMKVEAUVVJMLN-JHJVBQTASA-N 252.335 1.711 30 40 CDEB COC(=O)[C@@]12CCC(=O)C(C)=C1CCC(OC)(OC)C2 5080706 KOOPNYCOZQMJIN-CQSZACIVSA-N 282.336 1.998 30 40 CDEB C#CCNCc1cc(-c2ccccc2)cn2nnnc12 19014243 MKEIPYLIPPZNNL-UHFFFAOYSA-N 263.304 1.514 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC 19936703 PNUYCZDYNQCTMN-UHFFFAOYSA-N 282.321 1.079 30 40 CDEB CC(C)[C@](C)(/N=C/c1ccc([N+](=O)[O-])cc1)C(N)=O 4293397 KABDQSUXZJMYPZ-LIOBOASVSA-N 263.297 1.914 30 40 CDEB N#CC(C#N)C(C#N)(C#N)CC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2 100092492 RJDFKPNYGPPVGO-NQBHXWOUSA-N 264.288 1.855 30 40 CDEB CC(C)[C@H](c1c(O)nc(=S)[nH]c1O)C(C#N)C#N 4136369 SFFRJDQSOGANKD-ZETCQYMHSA-N 264.310 1.953 30 40 CDEB CCCOC(=O)NCCOS(=O)(=O)c1ccccc1 1686367 WNWRHLHUEOLIDK-UHFFFAOYSA-N 287.337 1.528 30 40 CDEB O=C1CCCC(=O)C1=NNc1ccccc1[N+](=O)[O-] 109715453 PTXLFWKYPRIDCX-UHFFFAOYSA-N 261.237 1.685 30 40 CDEB C=C(C)CN(CC)C(=O)Cn1c(C)csc1=O 55206533 CBCLTAFPWQXHFR-UHFFFAOYSA-N 254.355 1.643 30 40 CDEB CO/N=C(\C)c1cc2c(c(S(C)(=O)=O)n1)CCCC2 68602910 XINBHVVCQDKVNC-OQLLNIDSSA-N 282.365 1.734 30 40 CDEB NC(=S)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 6219614 UPEJQMRSSGGAOC-QDEBKDIKSA-N 274.689 1.121 30 40 CDEB CCOC(=O)CSCC(=O)Nc1sccc1C#N 7506410 PDFBOCAVOLOBEU-UHFFFAOYSA-N 284.362 1.855 30 40 CDEB CN(CC#N)CC(=O)Nc1ccccc1SCC#N 69841775 DWMBJTPAKDHBIA-UHFFFAOYSA-N 274.349 1.696 30 40 CDEB COC(=O)C1(CNc2nccnc2C#N)CCCCC1 97371957 WTRIHWGVHUIFAQ-UHFFFAOYSA-N 274.324 1.884 30 40 CDEB CCN/C(N)=N/CCCOc1ccc(OC)cc1 72272523 FAHPSJUZBAZKJU-UHFFFAOYSA-N 251.330 1.388 30 40 CDEB CCc1ncnc(NCCCc2n[nH]c(N)c2C#N)c1F 95977033 XIJXJCSSBYRXRC-UHFFFAOYSA-N 289.318 1.400 30 40 CDEB N#Cc1ccc(F)c(CNC(=O)N[C@H]2CCCC[C@H]2O)c1 74798532 CAVKCEIOHZFEKX-UONOGXRCSA-N 291.326 1.800 30 40 CDEB CCOC(=O)C(=O)[C@H](Cc1ccc(Cl)nc1)C(=O)C#N 408733262 WSTVQZCQIQUGOF-SECBINFHSA-N 294.694 1.119 30 40 CDEB COC[C@H](C)N1CCN(c2ccc(Cl)c(C#N)n2)CC1 96429399 QIPBDTSCVCWLJJ-NSHDSACASA-N 294.786 1.764 30 40 CDEB CN(C)C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 96501170 AHKLGAYMNJZEBB-AWEZNQCLSA-N 272.352 1.550 30 40 CDEB C#CCSCCNC(=O)c1ccncc1Cl 95405224 AMRXERSXYOEGFS-UHFFFAOYSA-N 254.742 1.831 30 40 CDEB C/C=C/C(=O)NCC#CCOc1ccc2c(c1)OCO2 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MDJBFHMSAURJPH-GFCCVEGCSA-N 252.339 1.770 30 40 CDEB C#Cc1cccc(NS(=O)(=O)c2c[nH]c(C(=O)O)c2)c1 22157491 UDCNSLOOJFPLCC-UHFFFAOYSA-N 290.300 1.495 30 40 CDEB C=CCN1CC[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]2C1=O 1565547311 POMKFXIXPFMRFJ-VXGBXAGGSA-N 280.343 1.372 30 40 CDEB C=CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)C1CC(C)C1 1565551102 JJMCMKRQZMZANG-TYUFSLCMSA-N 262.353 1.420 30 40 CDEB N#CC(C#N)C(C#N)(C#N)CC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 4125456 RJDFKPNYGPPVGO-LOWVWBTDSA-N 264.288 1.855 30 40 CDEB Cc1c(C(=O)N2CCOC[C@@H]2C#N)cnn1C(C)C 92478774 IUZHBMCRLKWQAT-NSHDSACASA-N 262.313 1.137 30 40 CDEB C#CCOC(=O)C[C@H]1c2ccccc2CCN1C(C)=O 78298933 IZBPBOSVDFKMRB-HNNXBMFYSA-N 271.316 1.699 30 40 CDEB CCCC(=O)/C(=C\N(C)C)c1nnnn1-c1ccccc1 100209462 PFLICEILUIQFHQ-ACCUITESSA-N 285.351 1.934 30 40 CDEB O=S1(=O)CC[C@H](/N=C/C(Cl)(Cl)Cl)C1 28615155 IINBBYWPACPIHQ-PKLKZBOMSA-N 264.561 1.615 30 40 CDEB N#Cc1ccc(S(=O)(=O)N2CCCC2)cc1Cl 58162623 GRZTXUFZWFMHLW-UHFFFAOYSA-N 270.741 1.996 30 40 CDEB C=CCNC(=O)COC(=O)Cc1ccc(Cl)cc1 3315325 YGVVCYUWMBYYFJ-UHFFFAOYSA-N 267.712 1.728 30 40 CDEB CN(C)c1ccc(/C=N/CCCN2CCOCC2)cc1 2294605 MVWBHRUXIGKSQH-SAPNQHFASA-N 275.396 1.894 30 40 CDEB N#Cc1ccc(CSc2nc(N)nc(N)n2)cc1 11232732 IXMSPKJXYCTHTF-UHFFFAOYSA-N 258.310 1.200 30 40 CDEB CC(C)N(C/C(O)=N/c1nncs1)Cc1cnn(C)c1 48658976 YGCNBLRTYJEVNM-UHFFFAOYSA-N 294.384 1.770 30 40 CDEB Cc1ccccc1C[C@@H]1S/C(=N/C(=N)N)NC1=O 6072593 NVSQPBRVLVBMMP-VIFPVBQESA-N 262.338 1.019 30 40 CDEB N#CCOC(=O)CCc1nc(-c2cccs2)no1 7316228 QEEPARWKSZGSKX-UHFFFAOYSA-N 263.278 1.797 30 40 CDEB CCOCCO[C@@H](C)C(=O)N[C@H](C#N)CC(C)C 69485522 AYKPGCRWCDTROC-RYUDHWBXSA-N 256.346 1.482 30 40 CDEB N/C(=N/CCCN1CCCCCC1)N1CCSCC1 69536330 VXRLDSWJBGYVLZ-UHFFFAOYSA-N 284.473 1.616 30 40 CDEB CCN1CCN([C@H](C)CNc2oc(C)nc2C#N)CC1 72238467 ISLLTVPSKHJTCF-LLVKDONJSA-N 277.372 1.293 30 40 CDEB CCN(CCC#N)C(=O)Cc1ccccc1[N+](=O)[O-] 72255152 OPJWJIIBQUUTLS-UHFFFAOYSA-N 261.281 1.899 30 40 CDEB C#Cc1cccc(N(C)CCCNS(=O)(=O)CC)c1 95973417 AZASFBHJLFNYET-UHFFFAOYSA-N 280.393 1.434 30 40 CDEB Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(C#N)CO)cc1 217984912 AWFQMBMWJGCKIG-NEPJUHHUSA-N 251.307 1.043 30 40 CDEB CC/C=N/NS(=O)(=O)c1ccc(NC(C)=O)cc1 5459610 DRORFIUUENOWQP-XYOKQWHBSA-N 269.326 1.319 30 40 CDEB Oc1ccc(/C=N\N=C\c2ccc(O)c(O)c2)cc1O 5496334 KCTGBISRNNXGFG-BSHIDLADSA-N 272.260 1.962 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccco1 13154838 SARXGHBVLRRBLS-FTMLSHGYSA-N 270.288 1.811 30 40 CDEB CC1=NOC(=O)/C1=N/Nc1ccc(Cl)c(C(N)=O)c1 100151875 AUOFQYUQRGUWAL-OQLLNIDSSA-N 280.671 1.140 30 40 CDEB CN(C)/C=N/c1nc2nccc(-c3ccccn3)n2n1 100327600 DRGFOMUSGSENTQ-CXUHLZMHSA-N 267.296 1.408 30 40 CDEB C[C@@H]1[C@@H](C)[S@@](=O)CCN1CCOc1ccccc1C#N 76018113 QFQCIGRETDYMSW-VFGMZZLHSA-N 292.404 1.778 30 40 CDEB Cc1cccc(C)c1OCC(=O)[C@@H](C#N)C(=O)NC1CC1 103504761 PPHDQBCBYPZYHX-CYBMUJFWSA-N 286.331 1.670 30 40 CDEB Cn1c(Cn2cnc(C#N)n2)nc2cc(Cl)ccc21 44978250 UQDRYSQHCQNDAG-UHFFFAOYSA-N 272.699 1.738 30 40 CDEB C#CCN(CC#CC)S(=O)(=O)c1cccs1 96428579 QPFLEFVPPHDOMK-UHFFFAOYSA-N 253.348 1.395 30 40 CDEB COc1ccc2c(c1)CCC/C2=N\N1CCN(C)CC1 70038297 NTCFFOIBIRKIBA-WUKNDPDISA-N 273.380 1.983 30 40 CDEB COCc1nsc(NC(=O)c2cccc(C#N)c2)n1 97086444 NFCFGEQWPLRDCS-UHFFFAOYSA-N 274.305 1.808 30 40 CDEB C[C@H](Nc1ccn(CC(N)=O)n1)c1ccc(C#N)cc1 95991508 JVFMILMWNXUKKV-JTQLQIEISA-N 269.308 1.413 30 40 CDEB CC(=O)NC[C@H]1CN(Cc2cc(C#N)ccc2F)CCO1 172183437 WCIOZLIOHLNINQ-AWEZNQCLSA-N 291.326 1.034 30 40 CDEB Cc1cc(/C=N/O)cnc1I 72225945 BUWWURMQRXRREG-ONNFQVAWSA-N 262.050 1.803 30 40 CDEB C#CCNC(=O)NCCOc1ccc(Cl)cc1 32862545 QQIDLJFZGDAKJV-UHFFFAOYSA-N 252.701 1.651 30 40 CDEB COC(=O)CN(CC#N)Cc1cccc(F)c1F 80872159 XAPDXJGIGBBCNO-UHFFFAOYSA-N 254.236 1.463 30 40 CDEB Cc1ccc(NC(=O)NCC#CCN(C)C)cc1C 75164345 XAIBBUHLUIRHNF-UHFFFAOYSA-N 259.353 1.990 30 40 CDEB C=CCNC(=O)[C@H](C)Oc1ccn(-c2ccccc2)n1 227150249 CDJYBRFQQNCZHU-LBPRGKRZSA-N 271.320 1.942 30 40 CDEB CNC(=NC[C@@H](c1ccccc1OC)N(C)C)NC 97199636 JYYQFAHOSSTQMU-LBPRGKRZSA-N 264.373 1.093 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1 96083142 BCRCLVXBYKAJDR-VXGBXAGGSA-N 277.393 1.894 30 40 CDEB C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@]12CCNC2=O 249693946 OHDWHZAZBBTOEH-BDJLRTHQSA-N 283.331 1.156 30 40 CDEB CC1(C)[C@H]2CC[C@@]1(C[S@@](=O)CCC#N)[C@H](O)C2 100002885 PGDFTNDMJSFODF-RWYOIZDWSA-N 255.383 1.836 30 40 CDEB N#CCN1CCN(CCC(=O)Nc2ccc(F)cc2)CC1 19881343 DAHBGUICECKJGA-UHFFFAOYSA-N 290.342 1.295 30 40 CDEB N#Cc1ccccc1OCC(=O)NC1(C#N)CCCC1 6654442 WCSTZEWRNOXYPV-UHFFFAOYSA-N 269.304 1.890 30 40 CDEB CC[C@@H](C#N)C(=O)N[C@H](C(=O)OC)c1ccccc1 50512628 PMWZUKNDQCFLLZ-JQWIXIFHSA-N 260.293 1.567 30 40 CDEB CC#CCn1nnnc1Cc1ccc(OC)c(F)c1 78974920 FEJZQJYZQNGTMM-UHFFFAOYSA-N 260.272 1.435 30 40 CDEB C=CCNC(=O)CN1CCN(CC2CCCCC2)CC1 53423658 NSMARWDGEFNOQP-UHFFFAOYSA-N 279.428 1.487 30 40 CDEB COC[C@H](C)NC(=O)[C@@H](C#N)C(=O)c1cc(C)cc(C)c1 103502963 YOKIBJVTUZPYJK-JSGCOSHPSA-N 288.347 1.777 30 40 CDEB C[C@H]1CN(Cc2nc3ccccc3c(=O)n2CC#N)CCO1 24014596 LCKQKCFOGWAUMQ-LBPRGKRZSA-N 298.346 1.141 30 40 CDEB CN(C)C[C@@H]1CN(CCOc2ccc(C#N)cc2)CCO1 69950687 JRUSLMSVNPWCNU-MRXNPFEDSA-N 289.379 1.199 30 40 CDEB N#Cc1cccnc1NCCc1nnc2n1CCCCC2 44908344 LNCYZVKKCLGOHI-UHFFFAOYSA-N 282.351 1.926 30 40 CDEB COc1cc(CNC(=O)c2cccc(C#N)c2)ccn1 48279578 VTFTXCMNWIEVDL-UHFFFAOYSA-N 267.288 1.892 30 40 CDEB Cn1c(Oc2ccc3c(c2)CCC3)c(C#N)c(=O)n(C)c1=O 14211480 ZCBZSDOESARFEO-UHFFFAOYSA-N 297.314 1.237 30 40 CDEB COC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccc(C#N)o1)C2 96009050 KAEJARGWAHANKY-IAQYHMDHSA-N 274.320 1.926 30 40 CDEB CC[C@@H](C)S(=O)(=O)NC(=O)c1ccc(C#N)cc1 96010443 IWPNXJVDISQMEK-SECBINFHSA-N 266.322 1.416 30 40 CDEB C[C@@H](C#N)CNC(=O)Nc1nncc(-c2ccccc2)n1 72314056 BMDSCYGTVICXKD-JTQLQIEISA-N 282.307 1.820 30 40 CDEB CS[C@@H](CO)[C@@H](C)NC(=O)/C=C/c1ccccc1C#N 95445655 CIFOLFOEHRUWHJ-IQZILYQHSA-N 290.388 1.800 30 40 CDEB N#CCSCCCN1CCN(C(=O)C2CCCC2)CC1 74981161 XQPDHUBCCSEAJN-UHFFFAOYSA-N 295.452 1.968 30 40 CDEB CC(C)CO[C@H](C)c1noc(Cn2cnc(C#N)n2)n1 75075860 ZWVXUHKEKYZJTB-SECBINFHSA-N 276.300 1.315 30 40 CDEB Cc1cc(C)nc([C@H](C#N)C(=O)Nc2cccnc2)n1 89599276 RJZNCAFCTNEWEJ-LBPRGKRZSA-N 267.292 1.734 30 40 CDEB C=CCNC(=O)N1CCC[C@H](Cc2noc(C)n2)C1 89718252 YBEHAYVIXLSJDE-LLVKDONJSA-N 264.329 1.528 30 40 CDEB C#CCN1CCN(Cc2ccc(F)c(C#N)c2)CC1 89946197 OEUZAIUNVWWTQT-UHFFFAOYSA-N 257.312 1.448 30 40 CDEB CC(C)(C)OC(=O)[C@@H](C#N)c1ccc([N+](=O)[O-])cn1 35567234 BQWLVUZTOGLWIG-VIFPVBQESA-N 263.253 1.939 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)C#N 218379145 MXAMCZILEWHIPQ-XQQFMLRXSA-N 264.350 1.117 30 40 CDEB N#C[C@H]1CCCC[C@H]1OC(=O)CCN1CCCC1=O 78612096 UUUQMXRSPYBXME-VXGBXAGGSA-N 264.325 1.624 30 40 CDEB Cc1ccc(NC(=O)Cn2cnc(C#N)n2)cc1Cl 14142989 USIYJCSWOFKKMQ-UHFFFAOYSA-N 275.699 1.750 30 40 CDEB CCN(CC)CC#CCNC(=O)c1ccccc1F 75164400 WIYRLEGKJDGYIC-UHFFFAOYSA-N 262.328 1.901 30 40 CDEB O=C1Nc2c(F)cccc2/C1=N/Nc1cccnc1 223760305 KFBQTGOQIXKNKX-UHFFFAOYSA-N 256.240 1.989 30 40 CDEB Cc1cccc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 45091763 CXEWYYXZOZKFIU-UHFFFAOYSA-N 281.315 1.573 30 40 CDEB Cn1nnnc1N/N=C(/Br)c1ccccc1 16999845 ALJANRAUTABDTJ-DHZHZOJOSA-N 281.117 1.379 30 40 CDEB C=CCOc1ccc(C(=O)OCCN2CCOCC2)cc1 19419570 NDONDKKNDGAOCF-UHFFFAOYSA-N 291.347 1.740 30 40 CDEB CC#CCSc1ncc(C(=O)OC)c(=O)n1C(C)C 2087023465 SZEYZYMJHJYQJZ-UHFFFAOYSA-N 280.349 1.726 30 40 CDEB COc1ccc(C(=O)CCC(=O)NC2(C#N)CC2)cc1F 79050280 ANECSXFQOVGAHD-UHFFFAOYSA-N 290.294 1.970 30 40 CDEB COCC/C(COC)=N/N=C(\CCOC)COC 4962481 XCWCLBRSXCSTQM-HEEUSZRZSA-N 260.334 1.149 30 40 CDEB C[C@@H]1Oc2ccccc2N(C/C(O)=N/c2ncn[nH]2)C1=O 23141280 XSQPFESGEHFJMV-QMMMGPOBSA-N 287.279 1.207 30 40 CDEB CC1(C)CC(=O)C2=C(C1)Nc1c(nc[nH]c1=O)S2 8773260 XMHLDQXKAQGZCA-UHFFFAOYSA-N 263.322 1.888 30 40 CDEB Cc1cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)[nH]1 25148764 IGCWFTIRDURSOI-UHFFFAOYSA-N 284.319 1.560 30 40 CDEB N#Cc1ccc(N2CCN(c3ccccc3O)CC2)nc1 12639119 AASISSXYTGBOLF-UHFFFAOYSA-N 280.331 1.985 30 40 CDEB C=C(Cl)CN1CCN(Cc2cc(C)on2)CC1 57623312 CJTCNPQORHBVPJ-UHFFFAOYSA-N 255.749 1.853 30 40 CDEB C=CCOC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@H]1C(=O)OCC=C 100208651 CATDJXLIBJDBGK-USZNOCQGSA-N 266.293 1.238 30 40 CDEB CO/N=C/c1cccn1-c1nccc(OC)c1C#N 4002997 COSYNZUYYBYIJC-CXUHLZMHSA-N 256.265 1.733 30 40 CDEB C[C@@H](Nc1ncnc2c1cnn2CCC#N)[C@H]1CCCO1 65520536 UVANVIVZYUZFOX-ZYHUDNBSSA-N 286.339 1.719 30 40 CDEB Cc1c[nH]/c(=N\S(=O)(=O)c2cccc(C#N)c2)s1 19502462 DHRHIOLUIRYZOI-UHFFFAOYSA-N 279.346 1.546 30 40 CDEB C=CCNC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 9378998 CBAWQQRUMDSKHS-UHFFFAOYSA-N 290.323 1.612 30 40 CDEB C[C@@H](Cn1cccn1)Nc1ncnc2c1cnn2CCC#N 97200179 OPIIKNRLGWBRKV-NSHDSACASA-N 296.338 1.437 30 40 CDEB COCCN(CCC#N)Cn1ncc2ccccc2c1=O 71797060 YSGWREHUZPPQQI-UHFFFAOYSA-N 286.335 1.216 30 40 CDEB COC(=O)c1ccccc1OCCn1ccnc1C#N 97082323 IVLZKVFJCZYCCB-UHFFFAOYSA-N 271.276 1.620 30 40 CDEB CC(C)[C@@H](C#N)NC(=O)C#Cc1ccc2c(c1)OCO2 95416919 RMOSBBFNGXGGRP-GFCCVEGCSA-N 270.288 1.431 30 40 CDEB C#CCN/C(=N/CC)N(C)Cc1cccc(OC)c1 73738098 PJQULYOQNFICSJ-UHFFFAOYSA-N 259.353 1.726 30 40 CDEB C#CCC(C)(C)OC[C@@H](O)CN1CCC[C@@H](C)C1 35074985 OXEJFWJPBRYXHA-KGLIPLIRSA-N 253.386 1.898 30 40 CDEB C#CCOc1ccc(Br)nc1C(=O)OC 218313894 NABMFOSVFAKQQE-UHFFFAOYSA-N 270.082 1.643 30 40 CDEB CC(C)(C)OC(=O)C[C@@H]1C[C@@H](C=O)OC(C)(C)O1 34610518 JEFQIIXBSQLRTF-UWVGGRQHSA-N 258.314 1.827 30 40 CDEB Cc1ccc(S(=O)(=O)OCC[N+](C)(C)C)cc1 71618454 DNOWXMGSAOINNY-UHFFFAOYSA-N 258.363 1.407 30 40 CDEB C=CCn1c2cc(C)oc2c2cnn(CC(=O)O)c(=O)c21 72373656 JOTWURDNEXMWRA-UHFFFAOYSA-N 287.275 1.523 30 40 CDEB C=CCN1CCC2(CCN(C(=O)c3cccnc3)CC2)C1=O 96046828 SHPDUTUGSHSJCR-UHFFFAOYSA-N 299.374 1.722 30 40 CDEB N#Cc1cccc(C(=O)N2CC[C@@H](c3ncon3)C2)c1 253471468 CRXZWSBRVKESCS-GFCCVEGCSA-N 268.276 1.571 30 40 CDEB O=C(OC[C@@H]1[C@H]2CCC#CCC[C@H]21)ON1C(=O)CCC1=O 725384596 SKTDJYHCSCYLQU-GDNZZTSVSA-N 291.303 1.643 30 40 CDEB C=CCNC(=O)[C@H](C)N(C)CCN(C)c1ccccc1 69653815 IMKNEWRATUSXNZ-AWEZNQCLSA-N 275.396 1.745 30 40 CDEB CC1(C)c2ccccc2N2CC(=O)N(CC#N)[C@@]21C 5261047 SRQBPCFTWFTRJA-HNNXBMFYSA-N 255.321 1.866 30 40 CDEB Cc1ccc2occ(/C=N\NC(N)=S)c(=O)c2c1 13109001 ULHQJOZPHSOQHJ-RZNTYIFUSA-N 261.306 1.269 30 40 CDEB C[C@H]1CN([C@H](C)C(=O)Nc2ccc(C#N)cc2)C[C@@H](C)O1 13163725 OOZZZEMBFUTHGX-FRRDWIJNSA-N 287.363 1.994 30 40 CDEB NC(N)=NC(=O)CCc1ccccc1C(F)(F)F 3939046 MQEJIJNPLJNXBY-UHFFFAOYSA-N 259.231 1.438 30 40 CDEB C=CCN1CCC[C@@]12CCCN(C(=O)c1csnn1)C2 1565556204 YRMCOZLAKSZNTM-CQSZACIVSA-N 292.408 1.795 30 40 CDEB CC(C)(C)C(=O)NC1CCN(c2nccnc2C#N)CC1 1057868056 FTVNHDHZZBOBAQ-UHFFFAOYSA-N 287.367 1.479 30 40 CDEB Cc1csc(C2=C(N)N(C3CCCC3)CC2=O)n1 13731128 DUMYJNJLOFTLIM-UHFFFAOYSA-N 263.366 1.906 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1c(C)nc2ccccn12 100946396 XMRLQRDEICSUMC-YFHOEESVSA-N 260.249 1.440 30 40 CDEB O=C(/N=C1\NCCS1)[C@@H]1COc2ccccc2O1 2617643 RCGKHZRANBZCKL-JTQLQIEISA-N 264.306 1.045 30 40 CDEB O=C1C=CC=C/C1=C/NCCN/C=C1/C=CC=CC1=O 100003735 RQHVNNWVDLRULK-XSYHWHKQSA-N 268.316 1.324 30 40 CDEB COC1=C/C(=N/C#N)C(Br)=C/C1=N\C#N 4473242 LXECEKINPKAWFU-MFUUIURDSA-N 265.070 1.653 30 40 CDEB CC/N=C(\NCC)NCc1ccccc1NS(C)(=O)=O 69656144 AGSJNGCTOOGGQV-UHFFFAOYSA-N 298.412 1.133 30 40 CDEB C=CCn1cnc2c(nnn2Cc2ccccc2)c1=O 36646191 PFFSIIZEGDFPAX-UHFFFAOYSA-N 267.292 1.222 30 40 CDEB CNC(=NCc1ccc(F)cc1Br)NC 225529228 HAKBSJPORSRTNL-UHFFFAOYSA-N 274.137 1.883 30 40 CDEB Cc1nc(C)c(C#N)c(SCc2cnn(C)c2)n1 192631723 MISGERHGQRTWNR-UHFFFAOYSA-N 259.338 1.991 30 40 CDEB CC[C@H](/C(=N/O)c1ccc(F)cc1)S(C)(=O)=O 96524570 VINQPHQORQATAE-IMTQZCPYSA-N 259.302 1.827 30 40 CDEB CN(Cc1ccc([S@](C)=O)cc1)c1nccnc1C#N 96453893 RKSUXCLJRDDRNW-HXUWFJFHSA-N 286.360 1.722 30 40 CDEB Cc1cc(CN(C)C(=O)C#Cc2ccc3c(c2)OCO3)no1 96474620 LFNDECSXHVZCEK-UHFFFAOYSA-N 298.298 1.722 30 40 CDEB CCO[C@@H]1C[C@@H](/N=C(\N)N2CCCCC2)[C@]12CCCO2 255961387 UMLXDOJPLFEBLC-UMVBOHGHSA-N 281.400 1.514 30 40 CDEB O=C(Nc1ccc(OCC(F)F)c(C(F)(F)F)c1)[C@H]1CCN(CC(F)(F)F)C1 97373772 LAQJSGJIWHKOOP-LBPRGKRZSA-N 420.300 4.172 30 40 CDEB COc1ccc(OC)c(/C=N\N=C2/NC(=O)[C@@H](C)S2)c1 13547935 FJSSRCLFFQLKAN-BNUBCSQOSA-N 293.348 1.645 30 40 CDEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1O 169306498 SFXLNOZIEDRHBR-JKSQGSEUSA-N 296.326 1.923 30 40 CDEB O=C(N[C@@H](CS)C(=O)O)OCc1ccccc1 4809446 UNLYAPBBIOKKDC-VIFPVBQESA-N 255.295 1.296 30 40 CDEB CCN1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 12985035 OFIXWASKUUGCPC-UHFFFAOYSA-N 258.325 1.728 30 40 CDEB O=C[C@@H]1COc2ccc(Br)cc2C1=O 100805559 WFJGCSIKSOIWIB-ZCFIWIBFSA-N 255.067 1.839 30 40 CDEB CCOC(=O)CSc1[nH]c(C)cc(=O)c1C#N 102499795 PKYQIXDCYFDBKX-UHFFFAOYSA-N 252.295 1.210 30 40 CDEB CCn1nc(C(=O)OCC#N)c2ccccc2c1=O 2641002 XOMFSWVMCUWTCO-UHFFFAOYSA-N 257.249 1.097 30 40 CDEB CCOC(=O)C#Cc1ccc(C#CC(=O)OCC)cc1 1564253 VXHLFKXIFYDPFI-UHFFFAOYSA-N 270.284 1.516 30 40 CDEB COc1ccc(C(=O)N=C2C=CC(=O)C=C2)cc1OC 1267614 IMFDBRQWSGEMGS-UHFFFAOYSA-N 271.272 1.980 30 40 CDEB O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C1\CCCCO1 104065617 MPMXWKMDXNZCIR-VAWYXSNFSA-N 284.293 1.883 30 40 CDEB C[C@@H](C1CC1)N(C)S(=O)(=O)c1ccccc1C#N 12744381 OJIZEUMKPABYCC-JTQLQIEISA-N 264.350 1.977 30 40 CDEB CCOC(=O)c1c(/N=C/N(C)C)nc2n1CCCC2 8025072 YSXCKRVRQKLIQW-NTEUORMPSA-N 264.329 1.618 30 40 CDEB COc1ccccc1CN(C)C(=O)CN(CC#N)C1CC1 70007407 IZRHHPZXIFXHCZ-UHFFFAOYSA-N 287.363 1.642 30 40 CDEB Cn1ccnc1CN1CCN(Cc2cccc(C#N)c2)CC1 69454109 NHNOLTAZCQDMID-UHFFFAOYSA-N 295.390 1.610 30 40 CDEB CCOCCCN/C(N)=N/CCSC(C)(C)C 69809018 UREZRAAVMHIGRV-UHFFFAOYSA-N 261.435 1.849 30 40 CDEB C#CC[C@@H](OC(=O)c1cc(C)[nH]c(=O)c1)c1ccccn1 97083069 OYTOILPNHAWPBF-CQSZACIVSA-N 282.299 2.000 30 40 CDEB COC(=O)Cc1n[nH]c(/N=C(\O)c2ccccc2OC)n1 75141370 XRQIWFDYFURHDW-UHFFFAOYSA-N 290.279 1.165 30 40 CDEB C=CCc1cc(CO)cc(OCC)c1OCC(=O)O 409118250 NNPYVMBUOMDIHS-UHFFFAOYSA-N 266.293 1.770 30 40 CDEB Cc1s/c(=N/N=C/c2ccc(O)c(O)c2)[nH]c1O 36643825 HMMXOTIHOFKLBG-LFYBBSHMSA-N 265.294 1.436 30 40 CDEB N#Cc1ccc(OCC(=O)NC[C@H]2CCCO2)cc1Cl 190267426 RTOWANIKTZUJNI-GFCCVEGCSA-N 294.738 1.886 30 40 CDEB CCNC(=NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)NCC 195559263 ITYNVSTYTLTJHE-LBPRGKRZSA-N 298.431 1.818 30 40 CDEB CNS(=O)(=O)C[C@H]1CCCN1c1ccc(F)cc1C#N 89392261 SNMWDCJBBXZVTL-GFCCVEGCSA-N 297.355 1.215 30 40 CDEB CCCC[C@H](CN)NS(=O)(=O)c1ccc(C#N)cc1 95413793 OCZABFYYQBSIJB-GFCCVEGCSA-N 281.381 1.354 30 40 CDEB N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1 15223525 CLFQIEKJOLDOEQ-RNJOBUHISA-N 266.256 1.001 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(O)cc1 169306444 KCHASPZDZJEKBW-RWGSIGEISA-N 296.326 1.923 30 40 CDEB C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)/C=C(\C)CC[C@@H]1O 5282658 KNEQPJSDSYNUHP-YWKGGISCSA-N 264.321 1.492 30 40 CDEB biogenic,in-vitro CNC(=O)CCCNC(=O)Nc1ccc(C#N)cc1 40554335 OCRSPXUQYXHZJG-UHFFFAOYSA-N 260.297 1.206 30 40 CDEB C#CCOC1CCN(C(=O)Cc2ccccc2O)CC1 78929384 WIQDBZMJKKDMNM-UHFFFAOYSA-N 273.332 1.576 30 40 CDEB C/N=C(/N)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1 58245886 OJNIBHPNNPSYNK-UHFFFAOYSA-N 297.284 1.925 30 40 CDEB CCOC(=O)/C(=C/Nn1cnnc1)C(=O)c1ccccc1 101663494 OORVTPWKZRKPGK-XYOKQWHBSA-N 286.291 1.152 30 40 CDEB Cn1ccc(NS(=O)(=O)c2ccc(C#N)cc2)n1 28779261 ZJVZTFTYAPVEGS-UHFFFAOYSA-N 262.294 1.093 30 40 CDEB N#Cc1c(F)cccc1NC1CCN(CC(N)=O)CC1 48355200 PPWCEFOGFQLIJO-UHFFFAOYSA-N 276.315 1.059 30 40 CDEB Oc1cccc(/C=N/Nc2ncnc3[nH]cnc23)c1 4106432 AGMDIAWFBOQLMY-YAXRCOADSA-N 254.253 1.505 30 40 CDEB C#CCN(Cc1ccc(C)cc1)S(=O)(=O)[C@@H](C)COC 96410369 JUNYAXJQYYPJCX-AWEZNQCLSA-N 295.404 1.795 30 40 CDEB CC(C)CS(=O)(=O)N(CCC#N)CC1CCC1 71905322 YSFFMIJYHVDHTF-UHFFFAOYSA-N 258.387 1.988 30 40 CDEB C[C@@H](NCCCNS(C)(=O)=O)c1ccc(C#N)s1 95979791 HIXZCDPPXBPWDU-SECBINFHSA-N 287.410 1.210 30 40 CDEB Cc1cnn(C[C@@H](C)Nc2nnc(C)c(C)c2C#N)c1 75128582 PMBUVJVIHJNKSO-SNVBAGLBSA-N 270.340 1.971 30 40 CDEB Cc1nnc(N/N=C\c2c[nH]nc2-c2ccccc2)n1N 4457920 LRRHTAOCILHCLI-PXNMLYILSA-N 282.311 1.136 30 40 CDEB COc1ccc(N2CCN(c3ocnc3C#N)CC2)cc1 27562436 LRTORDZCIFEVAU-UHFFFAOYSA-N 284.319 1.881 30 40 CDEB C=C(C(=O)O)[C@@H]1CC2=C(C)C(=O)C[C@H]2[C@@H](C)C[C@@H]1O 72320139 XZYBSTWAAUDUQG-BBPWNKPXSA-N 264.321 1.940 30 40 CDEB biogenic,in-vitro C/N=C(\NC)NCc1ccc(Br)cc1OC 186008811 KOXPYHXPTDVUJN-UHFFFAOYSA-N 286.173 1.753 30 40 CDEB C=C(C)[C@@H]1C[C@]2(CO)C(=CC1=O)CC[C@@H](O)[C@H]2C 77257610 VXPARNCTMSWSHF-CQROYNQRSA-N 250.338 1.847 30 40 CDEB biogenic,in-vitro C#CCN([C@@H]1CCc2ccccc21)S(=O)(=O)N(C)C 49334073 LCJADSNBDWNBPB-CQSZACIVSA-N 278.377 1.416 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)CO 225655144 JAZLKHTXAGDMCJ-YNEHKIRRSA-N 283.324 1.228 30 40 CDEB COC(=O)[C@@H](C#N)C(=O)c1ccc(OC)c(OC)c1 226102240 RWUNERFMDYSBAB-VIFPVBQESA-N 263.249 1.199 30 40 CDEB C=CCO[C@H]1C[C@@H]2CN(Cc3ccoc3)CCN2C1 96054965 PEWSDNBMXABREM-CABCVRRESA-N 262.353 1.741 30 40 CDEB Brc1ccc(C=Nn2cncn2)cc1 254698987 DGFOBXHNKWDKRC-UHFFFAOYSA-N 251.087 1.923 30 40 CDEB CCOc1cccc(CCNS(=O)(=O)CCCC#N)n1 585139952 LMALYPRKEDGTRA-UHFFFAOYSA-N 297.380 1.246 30 40 CDEB CC(C)C[C@H](C)OCCC(=O)N1CCOC[C@H]1C#N 88390864 HQRLZRQHEONIOK-QWHCGFSZSA-N 268.357 1.579 30 40 CDEB C#CCOC(=O)c1ccc(N2C[C@H](C)O[C@@H](C)C2)nc1 95949086 QXWFYYJGLBZLKV-RYUDHWBXSA-N 274.320 1.485 30 40 CDEB C=CCNC(=O)[C@@H](C)Nc1cnn(C(C)(C)C)c1 186267886 HQYNYXRHQQINQH-SNVBAGLBSA-N 250.346 1.741 30 40 CDEB N#Cc1ccc(-c2ccc(/C=C3/NC(=O)NC3=O)o2)cc1 88972 COOPVPZMXVZZLD-KPKJPENVSA-N 279.255 1.999 30 40 CDEB Nc1cc(=O)[nH]c(S[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1 16383475 MWZNVPBYSQDEGO-NQAOLSAOSA-N 266.326 1.073 30 40 CDEB C[C@@]1(N2CCCCC2)C[C@]2(O)C(=[N+]1[O-])CCC/C2=N\O 19324703 DPWDKYYZDRKCND-MBEGTZBVSA-N 281.356 1.289 30 40 CDEB CN(C)C(=NCc1cn(C)nc1C(F)(F)F)N(C)C 160805087 OKNGGOLONZIEOM-UHFFFAOYSA-N 277.294 1.418 30 40 CDEB NC(=S)N/N=C/c1cccn1-c1ccc(C(=O)O)cc1 4682254 KWYPPLDJOOHEAP-OVCLIPMQSA-N 288.332 1.343 30 40 CDEB C#CCN(C(=O)[C@H]1CCC(=O)NC1)C1CCCCC1 65778074 LXTOFFAIKUUSIR-LBPRGKRZSA-N 262.353 1.307 30 40 CDEB CC(C)(C)[C@H]1CNC(=O)[C@@H]1C(=O)Nc1ccccc1C#N 585149887 XIGVQZXVMREIME-WCQYABFASA-N 285.347 1.905 30 40 CDEB N#Cc1ccc(NCCNC(=O)[C@H]2CC=CCC2)nc1 32828145 LMZUUMQNZDSMHR-ZDUSSCGKSA-N 270.336 1.838 30 40 CDEB C[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 52285 LRZAEKJXUYKPDF-BCUIYNNISA-N 280.283 1.391 30 40 CDEB C=C(Cl)COC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 4837137 JDQQHYBAWBPWFX-JLIMGVALSA-N 256.685 1.805 30 40 CDEB CCCCCCCCS(=O)(=O)N(C)CC(=O)O 100922019 MNSRUVOJLODTRR-UHFFFAOYSA-N 265.375 1.693 30 40 CDEB C=CCN1CC[C@@]2(CCCN(C[C@H]3CCOC3)C2)C1=O 107229240 YVWPKONUCFKMLR-GDBMZVCRSA-N 278.396 1.523 30 40 CDEB C#CCOc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O 12742398 OYIMTJLBGZFRNW-UHFFFAOYSA-N 298.298 1.132 30 40 CDEB C#CCNC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1 45604157 UIRDWYDYWDNWRI-UHFFFAOYSA-N 283.331 1.536 30 40 CDEB CCCCCCCCC(=O)c1c(O)n(C)c(=O)n(C)c1=O 60179037 APSSPQDJRLXSSY-UHFFFAOYSA-N 296.367 1.723 30 40 CDEB CN(C(=O)CSc1nncn1C)C1(C#N)CCCCC1 5126811 UREJWMIHLBFVBB-UHFFFAOYSA-N 293.396 1.592 30 40 CDEB C[C@@H](C#N)NC(=O)[C@@H]1CC(c2c(F)cccc2F)=NO1 91965812 JFDGQYBXBBDTTD-CPCISQLKSA-N 279.246 1.486 30 40 CDEB C[C@H]1CC[C@@H](C(N)=O)CN1Cc1ccc(F)cc1C#N 69811800 QVFIURLRYFOPBE-CMPLNLGQSA-N 275.327 1.783 30 40 CDEB C=CCNS(=O)(=O)c1ccc(C(=O)N(CC)CC)cc1 14187602 KDDZECREJWMDNW-UHFFFAOYSA-N 296.392 1.633 30 40 CDEB Cc1ncc2c(n1)CN(c1ncccc1C#N)CC2 69977363 YVDIEDHSYFIPDL-UHFFFAOYSA-N 251.293 1.614 30 40 CDEB CCCC1=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C1 408563482 MSVQDNJZBIRIRZ-SECBINFHSA-N 263.219 1.539 30 40 CDEB C#CCNC(=O)COC(=O)CSc1ccc(Cl)cc1 19353503 GAPAHJOVXIWVES-UHFFFAOYSA-N 297.763 1.725 30 40 CDEB C=CCS(=O)(=O)NC(=O)C1C[C@@H](C)C[C@H](C)C1 96003052 ZPLKZCGWMSUINF-UWVGGRQHSA-N 259.371 1.691 30 40 CDEB Cc1ccccc1-n1cc(C(=O)N2CCOC[C@@H]2C#N)cn1 81739543 FZANUICOGKPTSG-AWEZNQCLSA-N 296.330 1.545 30 40 CDEB C=CCNC(=O)c1nc(C)n(-c2ccc(F)cc2)n1 8271889 ZSBMWFDZHPDAJS-UHFFFAOYSA-N 260.272 1.631 30 40 CDEB CCO[C@H]1C[C@H](N(C)CC(=O)NCC#N)C12CCCC2 96419700 GHUYEHSJODFITB-STQMWFEESA-N 279.384 1.296 30 40 CDEB COc1ccc([C@@H](C#N)NC(=O)[C@@H]2CCOC2)c(OC)c1 71847788 BCPAVDBBYORJCC-ZWNOBZJWSA-N 290.319 1.421 30 40 CDEB CCOC[C@H](O)CNc1c(F)cc(C#N)cc1F 95400746 GSMFBHGEPCEKNT-SECBINFHSA-N 256.252 1.646 30 40 CDEB C/C(=N/OC(=O)N[C@]1(C)CCS(=O)(=O)C1)C1CC1 210016903 QRRGKVURBYYCQK-JYVXZMADSA-N 274.342 1.076 30 40 CDEB C=CCNC(=O)CN[C@@]1(CO)C[C@@H](C)CC(C)(C)C1 80900752 SECGSXDOASSEHK-WFASDCNBSA-N 268.401 1.456 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)C=O 225635852 IAEBYKKIMNFTHD-MELADBBJSA-N 293.344 1.305 30 40 CDEB C=CCN(C)C(=O)N[C@H]1CCCN(c2ccccn2)C1 225428618 TUNXGKGAXMKKDN-ZDUSSCGKSA-N 274.368 1.878 30 40 CDEB N#Cc1cccnc1OC1CCN(C(=O)C2CC2)CC1 96102849 VMUCHGPQIYSBHI-UHFFFAOYSA-N 271.320 1.733 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccco1 253571268 OSVDMVXRUNQMHC-LYXRRNEKSA-N 256.261 1.421 30 40 CDEB CN1C(=O)C[C@@H](Nc2nc(C(F)(F)F)ccc2C#N)C1=O 97093815 YRBOEAXJOFESMH-SSDOTTSWSA-N 298.224 1.141 30 40 CDEB C/N=C(/NC)NCC[C@H](C)N(C)Cc1ccccc1 81795438 OZRKLIOMPXLRMX-ZDUSSCGKSA-N 262.401 1.692 30 40 CDEB N#C[C@@H]1COCCN1S(=O)(=O)c1ccc2c(c1)CCC2 96428497 CHDVGPHATFGINT-CYBMUJFWSA-N 292.360 1.088 30 40 CDEB N#Cc1cc(C(F)(F)F)ccc1N(CCO)CCCO 96480990 YZSJSYPMCFGZRQ-UHFFFAOYSA-N 288.269 1.758 30 40 CDEB COC(=O)/C(=C/c1c(C)cc(C#N)cc1C)NC(C)=O 504031240 OSFIEOHMWYCFBJ-AUWJEWJLSA-N 272.304 1.825 30 40 CDEB CC(C)=NNc1ccc(C(=O)ON2C(=O)CCC2=O)cn1 100362553 PRZHEFYNLJWJFA-UHFFFAOYSA-N 290.279 1.110 30 40 CDEB O=C(C[n+]1cn(NCc2ccco2)cn1)c1ccccc1 40153152 LUNKTZRFXORMDK-UHFFFAOYSA-N 283.311 1.390 30 40 CDEB N#CCC[C@@H](C#N)CN1CCN(c2ccccn2)CC1 32679729 FSVSLBJCNOLELS-AWEZNQCLSA-N 269.352 1.647 30 40 CDEB N#Cc1ncn(Cc2cc(-c3ccccc3)no2)n1 21915184 WUGOXWTUSSGTLV-UHFFFAOYSA-N 251.249 1.853 30 40 CDEB CC(C)[C@@H](C#N)NC(=O)c1cc2ccccc2c(=O)[nH]1 78597039 RNPXIAILXIXYGM-CYBMUJFWSA-N 269.304 1.806 30 40 CDEB C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H](O)CC[C@@H](O)[C@@H]12 4831268 AOMIEBNQFOURPP-AHDPXTMNSA-N 250.338 1.824 30 40 CDEB C(\Cc1ccc2c(c1)OCO2)=N\N=C1NCCCCN1 6006951 LVSQVPYQUPWBDG-IUXPMGMMSA-N 274.324 1.273 30 40 CDEB COC(=O)C[n+]1cccc(/N=C/c2ccccc2)c1 6452881 LBYNWBKTNIEAHI-MHWRWJLKSA-N 255.297 1.898 30 40 CDEB COC(=O)CSCCC(=O)NCC#Cc1ccccc1 58217910 PFGDJRPQKZJUDR-UHFFFAOYSA-N 291.372 1.451 30 40 CDEB N#Cc1ccsc1NC(=O)CN1CCSC1=O 29476621 MSOQTMIFIQJWHH-UHFFFAOYSA-N 267.335 1.727 30 40 CDEB COC(=O)c1ccc(C[n+]2cccc(C#N)c2)cc1 13135372 HNWJRRVOMFCQQK-UHFFFAOYSA-N 253.281 1.681 30 40 CDEB Cc1nnc(N/N=C/c2ccccc2C(F)(F)F)n1N 4596755 FYAUVHPFSSQSHZ-OMCISZLKSA-N 284.245 1.765 30 40 CDEB COc1cc(/C=N/O)cc(I)c1O 16195049 KYZYXSBHGCSDOF-ONNFQVAWSA-N 293.060 1.814 30 40 CDEB COCCN(CCC#N)S(=O)(=O)c1ccc(C)cc1C 69322334 KBYDJTUAKDEXOE-UHFFFAOYSA-N 296.392 1.854 30 40 CDEB N#CCCN(CCC#N)C(=O)COC(=O)c1ccoc1 22988820 CLRBFNYRXIILCK-UHFFFAOYSA-N 275.264 1.092 30 40 CDEB C[C@@H](C#N)CN(c1nn2c(=O)ccnc2s1)C1CC1 89895875 KARLDVNGBVWTOW-QMMMGPOBSA-N 275.337 1.279 30 40 CDEB C[S+](C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 38528831 JCQGDRARLOSJNC-MRVPVSSYSA-O 264.367 1.232 30 40 CDEB N#Cc1cc(N)c(Cc2cccc(Cl)c2)n1CC(N)=O 225857410 BSJNPLONUYDORZ-UHFFFAOYSA-N 288.738 1.671 30 40 CDEB N#CCCN1CCC[C@@H](C(=O)Nc2nccs2)C1 49750148 DITBEMRDBAZQEY-SNVBAGLBSA-N 264.354 1.707 30 40 CDEB N/C(=N\CCCN1CCOC1=O)N1CCCCCC1 195539979 OXFHGVBRTWPGOS-UHFFFAOYSA-N 268.361 1.019 30 40 CDEB CN(C)C(=O)[C@@H]1C[C@H](S)CN1C(=O)OC(C)(C)C 95831040 HQNIEAGZNKTTIT-IUCAKERBSA-N 274.386 1.382 30 40 CDEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc(OC)cc1 96524546 ILQAWGKQBLQGMJ-MMZVIXLHSA-N 271.338 1.697 30 40 CDEB C=CCN1CC[C@]2(CCCN(C(=O)NC(C)C)C2)C1=O 96224058 FFHTZBXPCRDIEG-HNNXBMFYSA-N 279.384 1.605 30 40 CDEB CCC[C@H](N)CNS(=O)(=O)c1ccc(F)c(C#N)c1 95432149 YHRBRYREVXTEEQ-JTQLQIEISA-N 285.344 1.103 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccc2oc(=O)ccc2c1 72290999 RAYSWUWAOWSZML-UHFFFAOYSA-N 272.260 1.034 30 40 CDEB Cc1nnc(N2C[C@@H](C)OC(C)(C)C2)c(C#N)c1C 44477570 XAWRFYWRELQFRJ-SECBINFHSA-N 260.341 1.969 30 40 CDEB N#Cc1ccc(N2CC[C@H](Sc3ncn[nH]3)C2=O)cc1 73866851 RCWPKTSHIUKZIB-NSHDSACASA-N 285.332 1.574 30 40 CDEB C=CCCOC(=O)[C@@H](C)NC(=O)c1cccs1 84098974 XHUFMQQYVIZQIM-SECBINFHSA-N 253.323 1.986 30 40 CDEB N#Cc1cc(S(=O)(=O)N[C@H]2CCC[C@@H]2CN)ccc1F 89091595 QLSSPSIHUFUZJA-RNCFNFMXSA-N 297.355 1.103 30 40 CDEB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C 5460516 RARYEMAPYRVANE-UHFFFAOYSA-N 297.314 1.898 30 40 CDEB O=C(O)/C=N/NS(=O)(=O)c1cc(Cl)ccc1Cl 1559686 NZXJCYDYAPDQCV-NYYWCZLTSA-N 297.119 1.342 30 40 CDEB CC[C@@H](C(=O)Nc1c(C#N)cnn1C)n1cc(Cl)cn1 2804004 VIRKEVAGTCYKCQ-JTQLQIEISA-N 292.730 1.731 30 40 CDEB C#CCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 22609962 UZJJKNYRFKNLTP-UHFFFAOYSA-N 283.306 1.863 30 40 CDEB N#C[C@H](C(=O)C(=O)Nc1nccs1)c1ccccc1 6575692 HIGBTSUWHZRODA-JTQLQIEISA-N 271.301 1.958 30 40 CDEB CSc1ncccc1C(=O)OCC(=O)N(C)CCC#N 3283744 QVDHDCSNEVYOFV-UHFFFAOYSA-N 293.348 1.332 30 40 CDEB C[C@H](O)CN1CC(=O)C(c2nc3ccccc3s2)=C1N 3444634 PUINGQKYNLOEAA-QMMMGPOBSA-N 289.360 1.189 30 40 CDEB O=C(O)[C@@H](Cc1ccccc1)N/C=C/C(=O)C(F)(F)F 19229857 MLIIENMBDGAIEZ-VQCYPWCPSA-N 287.237 1.917 30 40 CDEB biogenic,in-vitro COc1ccc(-n2c(N)cc(=O)nc2SCC#N)cc1 4708270 ITUZVNHYVMULJC-UHFFFAOYSA-N 288.332 1.439 30 40 CDEB C#CCOc1ccc(C(=O)N2CCN=C2SC)cc1 96454396 VINRYZBLRIIFOX-UHFFFAOYSA-N 274.345 1.873 30 40 CDEB Cc1cccc(NCCNc2nccnc2C#N)n1 71907342 RIFAGSODWHZPJH-UHFFFAOYSA-N 254.297 1.576 30 40 CDEB C#CCN1CCC(C(=O)N2C[C@H]3[C@@H](C2)C3(C)C)CC1 89917670 VMAZYCJLZDVKPA-OKILXGFUSA-N 260.381 1.446 30 40 CDEB N#CCn1ccn(-c2ccc(F)c(Cl)c2)c(=O)c1=O 4569934 IAUBHTZLNMBHLB-UHFFFAOYSA-N 279.658 1.315 30 40 CDEB N#Cc1ccc(N2CCC[C@@H]2C(=O)NCc2ccco2)cn1 134900254 MJLAYUIKUOSWMH-OAHLLOKOSA-N 296.330 1.831 30 40 CDEB N#Cc1ccc(C(=O)N2CC(Oc3ccncc3)C2)cc1 609029593 YPBFDWHZKLBKQQ-UHFFFAOYSA-N 279.299 1.857 30 40 CDEB CCCCN(CC(N)=O)Cc1cc(C#N)ccc1F 45805678 UPUAEJWSZNRDPD-UHFFFAOYSA-N 263.316 1.785 30 40 CDEB C[C@@H](CC#N)N(C)CC(=O)NCCOc1cccc(F)c1 75110244 DNBQHJHRXJUSRQ-LBPRGKRZSA-N 293.342 1.555 30 40 CDEB C/N=C(/NC)N1CC[C@H](N(C)C(=O)OC(C)(C)C)C1 97021542 PORYAYJHRWKLDS-JTQLQIEISA-N 270.377 1.133 30 40 CDEB N#CCn1nc(-c2ccc3c(c2)OCO3)ccc1=O 5398581 GLHNGFIFTNSUCU-UHFFFAOYSA-N 255.233 1.163 30 40 CDEB C#CCNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)c1ccccc1 100816214 DLUUFHAZGPLRLT-KKUMJFAQSA-N 282.343 1.429 30 40 CDEB Cc1c(N(C)CC(=O)N(C)C)cc(C#N)cc1[N+](=O)[O-] 42109608 LYZHOFRBPLIGBY-UHFFFAOYSA-N 276.296 1.299 30 40 CDEB Nc1cc(N)nc(S[C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)n1 100928116 ZLASKWGKWNXUTG-CJZIYRESSA-N 265.342 1.362 30 40 CDEB CN(C[C@H](O)COCc1ccccc1)c1ccnc(C#N)c1 252494785 OETHBIIHPLCUTK-KRWDZBQOSA-N 297.358 1.967 30 40 CDEB COc1cccc(/C=N/Nc2ccc3nncn3n2)c1O 4311277 UPIKJTQPRFEQPG-VGOFMYFVSA-N 284.279 1.285 30 40 CDEB N#Cc1ncn(CC(=O)N2CCC[C@@H]2c2cccs2)n1 14144004 GBCQADPUAPWTDH-SNVBAGLBSA-N 287.348 1.575 30 40 CDEB CCOC(=O)[C@H]1CCCN(c2ccc(C#N)cn2)C1 19504097 HEMPVBOBQIYQGK-LBPRGKRZSA-N 259.309 1.733 30 40 CDEB COC(=O)N1CCC[C@H]1C(=O)OCc1cccc(C#N)c1 71886805 JHHDQXHSMGFLPU-ZDUSSCGKSA-N 288.303 1.832 30 40 CDEB N#Cc1cccc(N2CCO[C@@H](C(F)(F)F)C2)n1 71661337 NUKDLDMZINGPDE-SECBINFHSA-N 257.215 1.721 30 40 CDEB C=CCO[C@H](C)C(=O)Nn1c(C)nc2sccc2c1=O 68761067 XCVCPLRJQTXKHW-MRVPVSSYSA-N 293.348 1.428 30 40 CDEB Cc1ccccc1[C@]1(C)C[C@H]1/N=C(/N)N1CCOCC1 97012251 WDZZLVJLVIGWSN-ZBFHGGJFSA-N 273.380 1.672 30 40 CDEB Cc1nccc(N=C(O)N2CCC[C@@H](n3cncn3)C2)n1 330143893 ZGEBQEKBWFMTNL-LLVKDONJSA-N 287.327 1.259 30 40 CDEB N#Cc1ccccc1S(=O)(=O)N1CC(C(F)F)C1 585391437 NQLOSJAGBQERBG-UHFFFAOYSA-N 272.276 1.444 30 40 CDEB COc1ccc(/C(C)=N\Nc2nc(=O)c(C)n[nH]2)cc1 18210866 JHRHVFILLIOMNN-NVNXTCNLSA-N 273.296 1.318 30 40 CDEB C=C1[C@H]2CN(CCO)C[C@H]3[C@H]2[C@H]([C@@H](C)CO)CC[C@@]13C 2332243317 CPTXZWXLHQIWMP-CZVOBTNASA-N 279.424 1.757 30 40 CDEB C=CCN1C(=O)CS/C1=N/S(=O)(=O)c1ccccc1 101219098 VAQOHEIJGHYNST-OUKQBFOZSA-N 296.373 1.493 30 40 CDEB C=C(C)CN(CC)C(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 103962609 QOUVICKVBPUBQR-CHWSQXEVSA-N 290.363 1.362 30 40 CDEB COC1(OC)N=C(N)[C@@]2(C#N)C3(CCCCC3)[C@@]12C#N 973918 NPRBNBVEAFMMEW-QWHCGFSZSA-N 274.324 1.288 30 40 CDEB CC1=CC(=O)/C(=C\NC(=S)c2ccncc2)C(=O)O1 104300849 IFLNANSJNBFBOW-JXMROGBWSA-N 274.301 1.260 30 40 CDEB C/C(=N\NC(=S)N1C[C@H](C)O[C@@H](C)C1)c1ncccn1 56640728 ZMEGJZLLEJEIKR-MYFLQLMMSA-N 293.396 1.184 30 40 CDEB CC(C)NC(=S)N/N=C/c1ccccc1C(=O)O 3282689 DGUFZKVJMCDNGJ-NTUHNPAUSA-N 265.338 1.591 30 40 CDEB CC1=NOC(=O)/C1=C/c1ccc2c(c1)n(C)c(=O)n2C 108423710 QDUGUDKCRHIHRB-UXBLZVDNSA-N 271.276 1.193 30 40 CDEB C#CCn1c(=O)oc(=O)c2cnc(-c3ccccc3)nc21 66323284 SDSMQRZMWSETPY-UHFFFAOYSA-N 279.255 1.045 30 40 CDEB C=CCn1c(S[C@H](C)C(N)=O)nc2ccsc2c1=O 8937320 JKNXWRRQOKZCKM-SSDOTTSWSA-N 295.389 1.610 30 40 CDEB C=CCNC(=O)N1CCOC[C@H]1C[C@@H](O)c1ccccc1 84638136 HZWCABREKVNWEK-HUUCEWRRSA-N 290.363 1.707 30 40 CDEB C=CCCC(=O)NCC[S@](=O)c1ccccc1 71896464 XUQKVXYGCUACKT-QGZVFWFLSA-N 251.351 1.877 30 40 CDEB CN(CCN1CCCC1=O)C(=O)Nc1cccc(C#N)c1 75138249 SRYTYAQLYNQPPL-UHFFFAOYSA-N 286.335 1.644 30 40 CDEB N#CC1(S(=O)(=O)c2cccs2)CCOCC1 217931937 VZWSZNPSCIJPGB-UHFFFAOYSA-N 257.336 1.595 30 40 CDEB COc1ncccc1NS(=O)(=O)c1ccccc1C#N 48655120 LSGJTYZZCWTPTR-UHFFFAOYSA-N 289.316 1.763 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cscn1 96186258 MCECYEVUBYVLJB-VXGBXAGGSA-N 291.376 1.535 30 40 CDEB NC(=S)N/N=C/CSc1nc(-c2ccccc2)n[nH]1 89851325 UKTCXVGIDNFFKW-AWNIVKPZSA-N 292.393 1.383 30 40 CDEB CS(=O)(=O)N[C@@H]1CCCN(c2ccc(F)cc2C#N)C1 97103068 GDLQOEFSUVVYOW-GFCCVEGCSA-N 297.355 1.215 30 40 CDEB CC1(C)OB(c2ccn([C@H]3CCOC3)n2)OC1(C)C 204074028 HCWAZERNMZJKPK-JTQLQIEISA-N 264.134 1.144 30 40 CDEB COc1cccc(/C=N/Nc2ncnc(Cl)c2N)c1O 5341285 LWVGPJZEDBOXHD-YAXRCOADSA-N 293.714 1.872 30 40 CDEB C#CCNc1ncnc2c1nnn2Cc1ccccc1Cl 35314938 LJZUDESGSXKONO-UHFFFAOYSA-N 298.737 1.968 30 40 CDEB C[C@H](Sc1ncn[nH]1)C(=O)Nc1cccc(C#N)c1 5736993 LGQRWAFDTCGORT-QMMMGPOBSA-N 273.321 1.796 30 40 CDEB N#Cc1cccc(C(=O)NCCNc2ncccn2)c1 32913541 UIFLQTHOEBGGCQ-UHFFFAOYSA-N 267.292 1.190 30 40 CDEB C=CCN/C(=N\Cc1ccc(OC)cc1)NCCOC 78751806 BCZKUJMOASMTOU-UHFFFAOYSA-N 277.368 1.563 30 40 CDEB COC(=O)[C@@H](C)N1CCN([C@H](C#N)c2ccccc2)CC1 78968955 JBHNTTXGARXWRJ-UKRRQHHQSA-N 287.363 1.430 30 40 CDEB C#CCOc1ccc(NC(=O)N(C)C[C@H](O)C2CC2)cc1 79803666 ZCNYXOCOXKQTFG-HNNXBMFYSA-N 288.347 1.933 30 40 CDEB CC(C)(C)OC(=O)N1CCN(C2(C#N)CCOCC2)CC1 43828264 YQIKHIULRLIYJH-UHFFFAOYSA-N 295.383 1.612 30 40 CDEB COC(=O)[C@H]1C[C@H]2C(=O)C=C(c3ccccc3)[C@@H]1N2C 36030376 MYQZFIKTBOCPPO-YDHLFZDLSA-N 271.316 1.515 30 40 CDEB Cc1n[n+](CC(=O)c2ccccc2Cl)c(C)n1N 27788933 BBMMDDQTGLCXSM-UHFFFAOYSA-N 265.724 1.038 30 40 CDEB N#Cc1ccc(C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)cc1 58326455 JAYDHGGYVPJFFS-HUUCEWRRSA-N 285.347 1.151 30 40 CDEB CC(C)CNc1nc(NC(C)C)nc(OCC#N)n1 2282950 MUVXHRHQMSEEHG-UHFFFAOYSA-N 264.333 1.662 30 40 CDEB Cn1cnnc1SCCOc1ccc(C#N)cc1 10800354 HUGGMPQDUZQMFD-UHFFFAOYSA-N 260.322 1.858 30 40 CDEB COC[C@@H](C)NC(=O)CSCc1ccc(C#N)cc1 7986988 UESDHDIUZUBXNK-LLVKDONJSA-N 278.377 1.943 30 40 CDEB C=CCNC(=O)[C@H](C)Sc1nnc(C2CC2)n1C 16926981 XQHRDTJCTURBKK-QMMMGPOBSA-N 266.370 1.475 30 40 CDEB C=CCN(CC=C)S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 97118953 JPLDRLOPYLDQHU-CHWSQXEVSA-N 272.414 1.883 30 40 CDEB Cc1nn(-c2ccccc2)c(O)c1C=NC(N)=S 408723549 ZKRAIGIBCIHVFR-UHFFFAOYSA-N 260.322 1.549 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O 218421345 YCMZQHZMGAQGRY-WOPDTQHZSA-N 283.736 1.559 30 40 CDEB CN1CCN([C@H](C#N)c2ccc3c(c2)CCN3C)CC1 34936178 PPVOXEBKRIPQAM-MRXNPFEDSA-N 270.380 1.491 30 40 CDEB CC(C)O[C@@H]1C[C@H](/N=C(\N)N2CCOCC2)C1(C)C 195565321 BEVDECFMGFFMNV-NWDGAFQWSA-N 269.389 1.225 30 40 CDEB COc1nccc2c(B3OC(C)(C)C(C)(C)O3)cn(C)c12 224896291 ZGAKCGFJQAVPLC-UHFFFAOYSA-N 288.156 1.881 30 40 CDEB C=C(C)CN(CC)S(=O)(=O)N1CCC[C@H](C)C1 40071722 GWWFZDDXZDLZOM-LBPRGKRZSA-N 260.403 1.861 30 40 CDEB N#CCCCS(=O)(=O)N1CC[C@H](Oc2cccnc2)C1 132664886 PSOFSEWTNMTGBR-ZDUSSCGKSA-N 295.364 1.168 30 40 CDEB CN1N=C(C(=O)[C@H](C#N)c2ccc(F)cn2)CCC1=O 80417962 WNWQSZVCJAPUIV-SECBINFHSA-N 274.255 1.005 30 40 CDEB N#Cc1ccc(-c2nc(C(=O)NC[C@H]3CCCO3)no2)cc1 96125510 CKYMKADLKDEHCT-GFCCVEGCSA-N 298.302 1.517 30 40 CDEB COc1nn(C)c2c1CCCN(C(=O)C1(C#N)CC1)C2 96083744 IUUXUCUQTGPIBB-UHFFFAOYSA-N 274.324 1.007 30 40 CDEB CO/N=C(\C(=O)O)c1csc(NN=C(C)C)n1 296517 BKURZXQSZHJBNN-QPEQYQDCSA-N 256.287 1.386 30 40 CDEB N#CC(=O)C(=NNc1cccc(Cl)c1)C(=O)C#N 1554503643 ZHQKWJIWCZCPBP-UHFFFAOYSA-N 260.640 1.293 30 40 CDEB C#CCNC(=O)C1CCN(c2nc3ccccc3n2C)CC1 12221688 OMHNDNJXKJFALO-UHFFFAOYSA-N 296.374 1.539 30 40 CDEB CCCCOc1ccc(CCN(C)C(=N)N=C(N)N)cc1 16844183 PFKMSWWKDPZLHL-UHFFFAOYSA-N 291.399 1.548 30 40 CDEB CC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)C(=O)CCN(C)C 1586086 KWVPPOCNSGWGCC-FLIBITNWSA-N 280.280 1.681 30 40 CDEB CC[C@@]1(C)NC(=O)N(/N=C/c2cccc(O)c2)C1=O 8404251 GDRZGCZWLQLDOO-SJWLEHQBSA-N 261.281 1.447 30 40 CDEB CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C 35457730 BUOADWXGPJXKRM-SFXCNKRSSA-N 298.379 1.469 30 40 CDEB biogenic,in-vitro Cn1cc(NC(=O)Nc2ccc(C#N)cc2)ccc1=O 40554374 LVCHMOZPCBSEEV-UHFFFAOYSA-N 268.276 1.901 30 40 CDEB C=CCN(C#N)c1nc(NCC)nc(NC(C)C)n1 270472 UCZFCHBBOHINAK-UHFFFAOYSA-N 261.333 1.597 30 40 CDEB C#CCNC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C 22761426 GCWFTAKWONTTMW-ZDUSSCGKSA-N 276.311 1.330 30 40 CDEB CC1=CC(=O)/C(=C\NC(=S)c2cccnc2)C(=O)O1 104303615 IGCLKYNNLCEVTQ-JXMROGBWSA-N 274.301 1.260 30 40 CDEB O=C(C[N+]12CCN(CC1)CC2)c1ccc(Cl)cc1 3197288 QVIAQKWEKQCYBM-UHFFFAOYSA-N 265.764 1.669 30 40 CDEB CCn1c([C@@H](C)NCC(=O)NCC#N)nc2ccccc21 97103302 SRFYKFOTAJBCKL-LLVKDONJSA-N 285.351 1.347 30 40 CDEB Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)C(C)C)n1 10152823 BCYJQNMWKQXBPB-UHFFFAOYSA-N 284.323 1.745 30 40 CDEB COC(=O)[C@@H]1C[C@@H](O)[C@H](N(C)Cc2ccc(C#N)cc2)C1 110653727 XORZERFBBBOXQA-RRFJBIMHSA-N 288.347 1.303 30 40 CDEB Cc1nc(C(=O)N2CCCC[C@@H]2C(=O)O)ccc1C#N 36974765 IVJKXRWRKMDSCG-GFCCVEGCSA-N 273.292 1.341 30 40 CDEB N#Cc1cc(C(F)(F)F)ccc1N1CCNCC1 36926863 QZIXISOXGLUTNN-UHFFFAOYSA-N 255.243 1.987 30 40 CDEB CCN(CC)[C@@H](C/N=C(/N)N(C)C)c1ccccc1 170906534 OFEBGSYQGAYTCL-AWEZNQCLSA-N 262.401 1.946 30 40 CDEB CC[C@@H](C)/C(O)=N/S(=O)(=O)c1c(C)nn(C)c1C 48518423 QWPPZLDDPLUTIG-SSDOTTSWSA-N 273.358 1.728 30 40 CDEB C#CCOC(=O)[C@@H]1CSCN1C(=O)/C(C)=C/CC 96035666 WKPFBAMUXUVODT-RUYJGKKWSA-N 267.350 1.421 30 40 CDEB C=C(C)CNC(=S)NNc1nc(C)cc(C)n1 6330791 NMEGNKZSVHSIPB-UHFFFAOYSA-N 251.359 1.461 30 40 CDEB C[C@@H]1C[C@@H](N(N=O)N(C)C)C(C#N)(C#N)CC1(C#N)C#N 4763796 KNVQLJQXFDRGIO-GHMZBOCLSA-N 285.311 1.312 30 40 CDEB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CCC#N)C1=O 15245888 XOXDJAFPEMOMJR-MRXNPFEDSA-N 283.331 1.856 30 40 CDEB CCO[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cccnc1 69573475 MVUIDRSDYPLEBU-UWVGGRQHSA-N 270.310 1.152 30 40 CDEB CN(CCCNc1nccnc1C#N)CC(F)(F)F 83860827 PLFXXKMEHDGCRF-UHFFFAOYSA-N 273.262 1.644 30 40 CDEB COCCN1CC[C@@H](C/N=C(\N)N2CCC[C@H](C)C2)C1 97001342 XVQZWAWCDYWMKL-KBPBESRZSA-N 282.432 1.001 30 40 CDEB CC/N=C(/NCc1cccc(NC(C)=O)c1)NC1CC1 75583231 AIFIJAJZOFNMQM-UHFFFAOYSA-N 274.368 1.863 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1cccc(F)c1 218584691 QUFHTXMXTIAHLC-SRVKXCTJSA-N 253.298 1.866 30 40 CDEB O=C(OCC#Cc1ccccc1)[C@H]1CC(=O)N(CC2CC2)C1 78442231 TYGQXOSJWIOIDU-INIZCTEOSA-N 297.354 1.840 30 40 CDEB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)COC)cc1 225652956 BMQOUGUGTFEICB-ZNMIVQPWSA-N 293.388 1.916 30 40 CDEB COC[C@H](C)Oc1c(N)cc(C#N)n1C[C@@H]1CCCO1 225877208 FFESMGHYNSSJNG-JQWIXIFHSA-N 279.340 1.535 30 40 CDEB O=S(=O)(Cc1ccon1)/N=C(\O)CCc1ccco1 96446461 SFKLFTPJABHVNJ-UHFFFAOYSA-N 284.293 1.687 30 40 CDEB COC[C@]1(C#N)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O 252514516 CSBSUHXWVGSPTO-YNEHKIRRSA-N 265.334 1.353 30 40 CDEB COCCN1CCN(Cc2ccccc2C#N)CC1 54187711 AUQYJCVRQHAAOS-UHFFFAOYSA-N 259.353 1.322 30 40 CDEB COc1ccnc(N2CCN(c3cc(C#N)ccn3)CC2)n1 298166715 WTMCSPBKZMQFGC-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB COc1ccc(/C(N)=N/OCc2ccc(C(N)=O)cc2)cc1 54230589 MOMCEIGVNZNQSF-UHFFFAOYSA-N 299.330 1.631 30 40 CDEB Cc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)o1 100237177 VQRVXYPDWCZTJP-SXVMQWPTSA-N 296.326 1.975 30 40 CDEB C[C@@H]1CN(S(=O)(=O)Cc2ccc(C#N)cc2)C[C@@H](C)O1 9909844 LNEXWJJMGZMAHN-VXGBXAGGSA-N 294.376 1.497 30 40 CDEB COc1ccc(-c2c[nH]c3c(C#N)cnn3c2=N)cc1OC 104277871 SHALFDUFOMZIPK-UHFFFAOYSA-N 295.302 1.698 30 40 CDEB C#Cc1cccc(NC(=O)N[C@@H](C)[C@H](CO)SC)c1 76018901 QLAATLPBRZZDMT-GWCFXTLKSA-N 278.377 1.902 30 40 CDEB CC(C)(C)c1ccc(CO/N=C(/N)c2nonc2N)cc1 8566545 CDTHIBUBXHEFGD-UHFFFAOYSA-N 289.339 1.786 30 40 CDEB O=C1c2cccc3cc(S(=O)(=O)O)cc(c23)C(=O)N1O 3056980 XJDFARQJVYRGQM-UHFFFAOYSA-N 293.256 1.072 30 40 CDEB C[C@@H](Cn1cccn1)NC(=O)[C@H](C)Oc1ccc(C#N)cc1 24807942 VSZXFEMAIRJAHA-STQMWFEESA-N 298.346 1.727 30 40 CDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1)[C@H]1C=C[C@H]2C1 104740272 IGWIGQBKVJXKMA-KDUGOGKJSA-N 266.300 1.828 30 40 CDEB CC/N=C(\NCC)NCc1cc(C(=O)OC)c(C)o1 58159575 YHYYHDYFNGHELP-UHFFFAOYSA-N 267.329 1.450 30 40 CDEB N#Cc1c(CN2CCCC[C@@H]2C(N)=O)cn2ccccc12 44894864 AKHJZPSPSOQTTO-OAHLLOKOSA-N 282.347 1.651 30 40 CDEB Cc1cccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)c1 14203199 ZHZBFNZOLMVEOJ-UHFFFAOYSA-N 270.292 1.008 30 40 CDEB CC(C)(C)c1ccc(=O)n(C[C@H](C#N)CCC#N)n1 66969389 HSETXBKXLJCYBU-NSHDSACASA-N 258.325 1.984 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC[C@@H]1CCCO1 15318560 JERRWPYKUGLCTA-RISCZKNCSA-N 274.320 1.621 30 40 CDEB Cc1ccc(N2C[C@H](C(=O)N[C@@H](C)C#N)CC2=O)cc1 68925957 TXDDEALCUHXAPN-NWDGAFQWSA-N 271.320 1.376 30 40 CDEB C#CCNC(=O)C[C@@H]1CN(Cc2ccccc2)CCO1 71916710 MVUMULAVYLWGEJ-OAHLLOKOSA-N 272.348 1.027 30 40 CDEB COc1cccc([C@H](C#N)NC(=O)[C@H](C)OC)c1OC 69658517 IJJROLBMNMKURP-ONGXEEELSA-N 278.308 1.420 30 40 CDEB Cc1cc(/C=N/n2c(S)nnc2C(F)F)n(C)n1 8549322 ZCHUVFWKSDYSDI-UUILKARUSA-N 272.284 1.429 30 40 CDEB COCCN(CCC#N)Cc1ncc(Cl)n1C 84303822 YWRWUWRCKFQISH-UHFFFAOYSA-N 256.737 1.436 30 40 CDEB C#CCCN(C)CC(=O)NCCc1ccc(F)cc1 72284049 RBLZAGYDGWFOJX-UHFFFAOYSA-N 262.328 1.440 30 40 CDEB COC(=O)Cn1nc(C)c(CNc2ncccc2C#N)c1C 95455249 KJWWJCVFKMVDPB-UHFFFAOYSA-N 299.334 1.552 30 40 CDEB N#Cc1cccc(CNC(=O)C(=O)Nc2ccncc2)c1 95461290 STJDGGSIENFVDB-UHFFFAOYSA-N 280.287 1.208 30 40 CDEB COc1ccccc1C1CC(=O)C(=C2NCCN2)C(=O)C1 20800726 VISAOVZVINKAPT-UHFFFAOYSA-N 286.331 1.115 30 40 CDEB CC1(C)[C@@H](/C(O)=N/c2nc(C(F)(F)F)n[nH]2)[C@H]1C(=O)O 72400634 JFDGTENKQSSIEO-DMTCNVIQSA-N 292.217 1.768 30 40 CDEB CCOC(=O)Cn1cc(Br)cc1C#N 78405578 JRWVJCCMLZYHNS-UHFFFAOYSA-N 257.087 1.685 30 40 CDEB Cn1ccnc1N1CCN(c2ccc(C#N)cn2)CC1 96418706 AYYLMWLDQOPISZ-UHFFFAOYSA-N 268.324 1.013 30 40 CDEB C#CCn1ncc2ccc(Br)cc2c1=O 95095824 XZQAQSMCVOVCPY-UHFFFAOYSA-N 263.094 1.792 30 40 CDEB COc1cc(C[C@@H](C#N)C(=O)O)c([N+](=O)[O-])cc1OC 585656311 KAHDSYQTCYXPCG-QMMMGPOBSA-N 280.236 1.379 30 40 CDEB CCN(CC)S(=O)(=O)NCc1cccc(C#N)c1 49051034 YVSUSJQKABRVEG-UHFFFAOYSA-N 267.354 1.234 30 40 CDEB CC1(C)OB(c2ccc(N3CCCC3=O)nc2)OC1(C)C 198095269 UCMAEVWLVAOKRQ-UHFFFAOYSA-N 288.156 1.508 30 40 CDEB in-vitro CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)CC2=O 1772591300 RTGJYHFDHAMDSE-QZPUYBJASA-N 296.363 1.113 30 40 CDEB C=CCNC(=S)Nc1ccc(N2CCOCC2)cc1 16217719 ZVPXJPKBXKWDIE-UHFFFAOYSA-N 277.393 1.996 30 40 CDEB C/C(=N\NC(=S)N1C[C@H](C)O[C@H](C)C1)c1ncccn1 16942026 ZMEGJZLLEJEIKR-URSMFNBTSA-N 293.396 1.184 30 40 CDEB CCCCCCNC(=O)c1cc[n+](C)c(/C=N/O)c1 5033416 SYAFOQWELAEUDV-UHFFFAOYSA-O 264.349 1.629 30 40 CDEB C=CCNC(=O)N1CC[C@@H]2CN(c3ccccn3)C[C@H]21 1889122625 OBEAZKAMMMNXLP-CHWSQXEVSA-N 272.352 1.488 30 40 CDEB C=CCNC(=O)NC(=O)CN1CCc2ccccc2C1 34867989 LIKUFVCYOCYLGE-UHFFFAOYSA-N 273.336 1.057 30 40 CDEB C=CCNC(=O)[C@@H](C)Nc1ccc(OC)cc1OC 20316276 RSHCTABKYAAVIN-SNVBAGLBSA-N 264.325 1.806 30 40 CDEB C#CCOc1cccc([C@@H]2CC(=O)Nc3n[nH]cc32)c1 20745362 VJJBMMHYXMIXST-LBPRGKRZSA-N 267.288 1.896 30 40 CDEB N#CC1(C#N)OC(C#N)(C#N)[C@H]2c3ccccc3S[C@H]21 480906 AGSNCUYISKMCQC-NWDGAFQWSA-N 278.296 1.847 30 40 CDEB CS(=O)(=O)O[C@H]1CC[C@@H]2CCC[C@]1(C(=O)O)C2 100502710 TVTMWEQQIUOVLB-QXEWZRGKSA-N 262.327 1.386 30 40 CDEB N#C[C@@H](C(=O)c1ccsc1)C(=O)N1CCSCC1 102759089 NQJPVIVKIGCIFI-JTQLQIEISA-N 280.374 1.646 30 40 CDEB C#CCNC(=O)c1cc(Cl)c2c(c1)OCCCO2 22762284 KHRVCDKDBHNRAO-UHFFFAOYSA-N 265.696 1.864 30 40 CDEB O=C1C=C(O)[C@H](n2cncn2)[C@@H](c2ccc3c(c2)OCO3)C1 13598810 OGUSQQYDDMMTAU-IAQYHMDHSA-N 299.286 1.746 30 40 CDEB C[N+](C)(C)CC(=O)c1ccc2c(c1)OCCCO2 4427143 CSPHQBBCCDSEIE-UHFFFAOYSA-N 250.318 1.737 30 40 CDEB Cc1c(-c2csc(N=C(N)N)n2)sc2ncnn12 6418307 VWPAXURLCNZWLI-UHFFFAOYSA-N 279.354 1.128 30 40 CDEB COc1cc(/C=N/Nc2cc(C)nc(N)n2)ccc1O 4828895 OUMHQLOJHXSNSR-VIZOYTHASA-N 273.296 1.527 30 40 CDEB CCOc1cccc(/C=N/Nc2cc[nH]c(=O)n2)c1 4936815 BXNYJSDXCQZQFC-OQLLNIDSSA-N 258.281 1.615 30 40 CDEB C=CCNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 8271678 BIOGPBGCVYWXMO-UHFFFAOYSA-N 264.237 1.282 30 40 CDEB CCN1CCN(c2c(N)cc(C#N)n2CC(C)C)CC1 225869590 UJFBWQBXWYUQBY-UHFFFAOYSA-N 275.400 1.740 30 40 CDEB COc1ccnc(N2CCN(c3cccc(C#N)n3)CC2)n1 265525690 MTSOMZQSYSIIOW-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB COCCCNC(=O)CN(C)c1cc(Cl)ccc1C#N 96412844 GCVCNJGOAZEBRC-UHFFFAOYSA-N 295.770 1.801 30 40 CDEB N#Cc1cccnc1NCC(=O)NCC(F)(F)F 49321285 RIDYMOVQRFXCQJ-UHFFFAOYSA-N 258.203 1.044 30 40 CDEB C=CCn1c2c(ccc1=O)C[C@H](NC(=O)N(C)C)CC2 96260659 GTGGIWDCHHLXBK-GFCCVEGCSA-N 275.352 1.163 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)C(=O)O 242728169 YWCPAKUHKWWENN-FOGDFJRCSA-N 299.735 1.445 30 40 CDEB C[C@H]1[C@@H](C)N(CCOc2ccccc2C#N)CC[S@@]1=O 76018111 QFQCIGRETDYMSW-MTJIALIYSA-N 292.404 1.778 30 40 CDEB C/C(=N/NC(=S)N1C[C@H](C)O[C@@H](C)C1)c1ncccn1 5618717 ZMEGJZLLEJEIKR-RCBCBTSASA-N 293.396 1.184 30 40 CDEB C/C(=N/NC(=S)N1CCCC1)c1cccc[n+]1[O-] 5496049 AVLVFLFNIUFNDR-RAXLEYEMSA-N 264.354 1.014 30 40 CDEB C[C@@H](Sc1ncn[nH]1)C(=O)Nc1ccc(C#N)cc1 5737115 MNZAOVPJAVRNRZ-MRVPVSSYSA-N 273.321 1.796 30 40 CDEB CN1[C@H]2CC[C@@H]1CC1(C2)C(C#N)(C#N)C1(C#N)C#N 4744793 ITLZHXBBBAGPSZ-PHIMTYICSA-N 251.293 1.310 30 40 CDEB C[C@H]1CN(c2nc3ccccc3cc2C#N)CCN1 71385694 JOEHSCDMHADNKC-NSHDSACASA-N 252.321 1.905 30 40 CDEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(F)cc1 100005858 SYJUPUHCYQZTJX-DHDCSXOGSA-N 279.300 1.055 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1cccc(F)c1 77839 UXTDPTJOPPDZHH-LLVKDONJSA-N 265.240 1.060 30 40 CDEB CC(=O)c1ccc(C(=O)[C@H](C#N)C(=O)c2nccn2C)cc1 102100456 XTVXBEUZVDGVKT-ZDUSSCGKSA-N 295.298 1.828 30 40 CDEB Cc1ccc(C(=O)NCCNc2ccc(C#N)cn2)cn1 32828175 GEMXKFRQWQATRU-UHFFFAOYSA-N 281.319 1.499 30 40 CDEB C=CCNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 2777717 JNIINJHEKUFKKN-UHFFFAOYSA-N 276.252 1.348 30 40 CDEB CC(=O)/C=C(/C)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 4893089 RCMNBNAFSLIBLN-ZAACICEASA-N 294.307 1.072 30 40 CDEB CC(C)NC(=O)NCc1ccc(C(=O)OCC#N)cc1 6849715 OTONQGNFKHWBCY-UHFFFAOYSA-N 275.308 1.575 30 40 CDEB NC(N)=NCc1ccc(OCc2cccnc2)cc1 57887818 ZXGICKMVGDEBBU-UHFFFAOYSA-N 256.309 1.434 30 40 CDEB C=CCCN1CCN(C2C[C@H]3CC[C@H](C2)N3C)CC1 104378223 RESYWUMMPOMFLF-HUUCEWRRSA-N 263.429 1.805 30 40 CDEB CCOc1ccc(OC/C(O)=N/S(C)(=O)=O)cc1 48479238 MSSROVLDAOYZAT-UHFFFAOYSA-N 273.310 1.380 30 40 CDEB C=CCN(Cc1cccc(C#N)c1)S(C)(=O)=O 49470602 RKBICMVFYMFNNV-UHFFFAOYSA-N 250.323 1.506 30 40 CDEB O=C1CCC(/C(O)=N/c2nnc(C3CC3)s2)=NN1 6021876 JPPVQYVPVRYTDD-UHFFFAOYSA-N 265.298 1.270 30 40 CDEB Cc1c(CNc2ccc(OCCO)nc2)cc(C#N)n1C 95436179 SGLMYUKRZWPEKL-UHFFFAOYSA-N 286.335 1.583 30 40 CDEB Cc1nc2scc(C)n2c1/C=N/N1CCOCC1 8045043 GAFJKRAVWOSLMQ-NTUHNPAUSA-N 264.354 1.679 30 40 CDEB Cc1cc(OCC(=O)N(CCC#N)CCC#N)nnc1C 70039588 ROTFUPJAYNMGDF-UHFFFAOYSA-N 287.323 1.128 30 40 CDEB C=CCNC(=O)Nc1ccc(F)c(-n2nnnc2C)c1 69716633 QDQLUUBIKQAPMD-UHFFFAOYSA-N 276.275 1.417 30 40 CDEB Cn1cc(CNC(=O)NCc2cc(C#N)ccc2F)cn1 84318515 SSBOLYUTJHUZCM-UHFFFAOYSA-N 287.298 1.430 30 40 CDEB Cc1ccsc1CN(C)CC(=O)NCCC#N 48236439 XKNSTMKSOMJJSR-UHFFFAOYSA-N 251.355 1.518 30 40 CDEB Cc1cc(C)c([N+](=O)[O-])cc1/C([N+](=O)[O-])=[N+](\[O-])O 97965990 KJGCLFBCRYVVKN-UHFFFAOYSA-N 255.186 1.134 30 40 CDEB CCOC(=O)[C@@H]1CCCN([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)C1 257345276 NCGYHLNQCPKBQZ-ABFODIMDSA-N 280.368 1.890 30 40 CDEB C[C@@H]1CN(C(=O)CN(CCC#N)CC2CC2)C[C@@H](C)O1 96448410 PBHVDVYAAUONKX-CHWSQXEVSA-N 279.384 1.248 30 40 CDEB Cc1ccc(/C(O)=N/c2nnnn2C)cc1[N+](=O)[O-] 514938 GGOICFMHCGNTOW-UHFFFAOYSA-N 262.229 1.063 30 40 CDEB COc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1OC 4106436 OBNSHVQMEJUFAB-KPSZGOFPSA-N 298.306 1.816 30 40 CDEB C/C(=N\Nc1nc(N)ncc1[N+](=O)[O-])c1cccs1 5447430 ZFBFDFPUOQSPTQ-MKMNVTDBSA-N 278.297 1.865 30 40 CDEB C[C@@H](C[S@](C)=O)N(C)c1ccc([N+](=O)[O-])c(C#N)c1 225601914 ZJDCIQJVIRJVMS-UGZDLDLSSA-N 281.337 1.670 30 40 CDEB N#Cc1ccc(N2CCN(c3ccccc3)CC2)nn1 33419755 UHWLIWUZKXGSIG-UHFFFAOYSA-N 265.320 1.675 30 40 CDEB N#CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1 306723124 GJCDUDWKKCXBNB-ZDUSSCGKSA-N 259.309 1.511 30 40 CDEB CCOC(=O)[C@H](C#N)/C=C1\SC(=S)N(C)C1=O 216759703 BHAPQGHMPVDAPV-BBEKVSQQSA-N 270.335 1.063 30 40 CDEB C=CCN(CC=C)C(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 4651069 FCKLUYADEWMDCC-VOAKCMCISA-N 263.337 1.934 30 40 CDEB C=CCc1cc(/C=C2\NC(=O)NC2=O)cc(OCC)c1O 100779556 JRDHRKMHYCEFHH-XFFZJAGNSA-N 288.303 1.700 30 40 CDEB COCCNC(=S)N/N=C/c1ccccc1[N+](=O)[O-] 3253133 FEWZPTPGEZLLHK-MDWZMJQESA-N 282.325 1.039 30 40 CDEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)N1CCOCC1 10028348 LOHFBQLKCUAGSE-NSHDSACASA-N 290.319 1.193 30 40 CDEB CCOC(=O)c1cn(CN(C)CC#N)nc1C(F)(F)F 67440453 GVEMSPFMWJTPDZ-UHFFFAOYSA-N 290.245 1.491 30 40 CDEB COCCN1CCN(c2cccc(F)c2C#N)C[C@H]1C 69740220 YVDRTUOZQLZRDK-GFCCVEGCSA-N 277.343 1.854 30 40 CDEB CN(CCOc1ccc(C#N)cc1)CCN1CCCC1=O 71903184 VKKBWZPTWTWNGC-UHFFFAOYSA-N 287.363 1.491 30 40 CDEB C#CCN1CCN([C@H](C)c2ccc(C(=O)OC)o2)CC1 89268695 ROUPNUWHQOTHFP-GFCCVEGCSA-N 276.336 1.378 30 40 CDEB CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H](N)C(C)C 79420609 XQPIZRSLHZUSOS-AWEZNQCLSA-N 259.353 1.890 30 40 CDEB C=CCn1c(NCCCC)nc2c(C)nn(C)c2c1=O 32652648 PBGQINDAHIVILX-UHFFFAOYSA-N 275.356 1.836 30 40 CDEB C=CCO[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12 96042358 NHHZNADWHWLKGU-UPJWGTAASA-N 279.315 1.555 30 40 CDEB C[N+](C)(CCO)CC(=O)Nc1ccc(Cl)cc1 94992700 SKUPBVDBOAKQNQ-UHFFFAOYSA-O 257.741 1.347 30 40 CDEB Cc1ccc(C)c2c1NC(=O)C2=NN1CCN(C)CC1 46413289 NUNNTVJXWPOORQ-UHFFFAOYSA-N 272.352 1.207 30 40 CDEB Cc1nn(C)c(Cl)c1/C=N/OC(=O)NC(C)C 159848 RTMCMPHAPMVBQQ-LFYBBSHMSA-N 258.709 1.850 30 40 CDEB C=CCNC(=S)Nc1ccc(C(=O)O)c(O)c1 5375185 ZODXLSLUYGAQIE-UHFFFAOYSA-N 252.295 1.563 30 40 CDEB CS/C(Cl)=N/C(=O)C(=O)/N=C(/Cl)SC 17126491 YLCIFVGKSQWKAQ-VTBWALSUSA-N 273.166 1.955 30 40 CDEB C=CCNC(=O)COC(=O)CCOc1ccc(OC)cc1 3247452 GMRJZFDGDMNOGL-UHFFFAOYSA-N 293.319 1.310 30 40 CDEB C=CCOc1ccc(CN(C)c2ccc3nnnn3n2)cc1 8852368 QVPSZEMQRLIDHA-UHFFFAOYSA-N 296.334 1.721 30 40 CDEB N#Cc1ccccc1CN(CC(N)=O)C1CCCC1 47274255 KTOCMQJUZYNBAM-UHFFFAOYSA-N 257.337 1.788 30 40 CDEB NC(=S)N/N=C\C(=C/Nc1ccccc1)[N+](=O)[O-] 104295601 XZBKKILPLFPMQU-VGNJZPHMSA-N 265.298 1.036 30 40 CDEB COc1cc(OC)c(C(=O)O[C@@H](C)C#N)cc1OC 3370030 FJKOPGYSZPHVAL-QMMMGPOBSA-N 265.265 1.781 30 40 CDEB N/C(=N\OC(=O)c1ccccc1)c1cnn2cccnc12 13644247 SFCMDXQJTLJWHJ-UHFFFAOYSA-N 281.275 1.207 30 40 CDEB Cc1cc(N/N=C/c2cccnc2)nc(N2CCOCC2)n1 4363515 WGOWPNQGBOMCSW-GZTJUZNOSA-N 298.350 1.463 30 40 CDEB C#CCN1CCC(C(=O)NCCN2CCC[C@H](C)C2)CC1 65407701 LTUVRCKYVKKEFO-HNNXBMFYSA-N 291.439 1.180 30 40 CDEB CN(C)/C=C/C(=O)c1c(O)[nH]c2ccccc2c1=O 5799799 VDVQPDYQGAAZJT-BQYQJAHWSA-N 258.277 1.492 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnnn1C1CC1 15050402 DRYCSWGWXOVRDW-LBPRGKRZSA-N 294.384 1.155 30 40 CDEB C#CCNC(=O)N1CCN(c2cccc(C)c2C)CC1 9339033 WXMWSSZJUNFWKS-UHFFFAOYSA-N 271.364 1.768 30 40 CDEB C[C@H](Sc1ncn[nH]1)C(=O)NC1(C#N)CCCCC1 7603712 SBNVPFKSCZLKCW-VIFPVBQESA-N 279.369 1.628 30 40 CDEB CCCC(=O)N[C@H]1CCCN(c2ccc(C#N)nc2)C1 80976934 ANQCMPQXVJNXCL-ZDUSSCGKSA-N 272.352 1.838 30 40 CDEB N#Cc1cnn(CCN2C(=O)CN(c3ccccc3)C2=O)c1 72288048 OEUZQYAFFCHPDG-UHFFFAOYSA-N 295.302 1.224 30 40 CDEB CCCN/C(N)=N/Cc1ccc2c(c1)OCCCO2 71847265 QQPRZLZTIAJASQ-UHFFFAOYSA-N 263.341 1.662 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)CN1C[C@H](C)S[C@@H](C)C1 195531797 GRMAFBHVVQTBEE-AGIUHOORSA-N 283.441 1.820 30 40 CDEB C[S@@](=O)c1ccc(CNc2nccnc2C#N)cc1 80246692 PZYPRTOVCBFULV-IBGZPJMESA-N 272.333 1.698 30 40 CDEB CC#CCNC(=O)Nc1ccc(F)cc1S(=O)(=O)CC 190222849 INZHOYKQQYPFHY-UHFFFAOYSA-N 298.339 1.764 30 40 CDEB CC#CCN1CCO[C@@H]([C@@H](C)NC(=O)OC(C)(C)C)C1 96473836 GUUMRECSKVKHAR-CHWSQXEVSA-N 282.384 1.624 30 40 CDEB N#C[C@H]1COCCN1C(=O)[C@H]1SCCc2sccc21 89885367 RGSOTLWCDUTOES-CABZTGNLSA-N 294.401 1.829 30 40 CDEB COc1ccc(B2OC(C)(C)C(C)(C)O2)c(C=O)c1 169748182 JRAWTSMQMAUECH-UHFFFAOYSA-N 262.114 1.807 30 40 CDEB in-vitro C[C@H]1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)C[C@@H]1O 97145452 RZSJEBRTJQXGNL-ZANVPECISA-N 261.281 1.674 30 40 CDEB C#CCNC(=O)Cc1ccc(Br)cc1 12934278 LJPQUECZAMIQBY-UHFFFAOYSA-N 252.111 1.741 30 40 CDEB CCOC(=O)C1CCN([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 16682770 XHZXAZBHBMGOHG-JMGXJTMSSA-N 280.368 1.890 30 40 CDEB O=[N+]([O-])c1ccccc1/C=N/NC1=CS(=O)(=O)C=C1 1592646 RRPYXUGWYGXOSL-KPKJPENVSA-N 279.277 1.302 30 40 CDEB N#Cc1cccc(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)n1 1889061762 CIMULUVMJSLMRM-BETUJISGSA-N 268.364 1.874 30 40 CDEB N#Cc1ccc(OCC(=O)Oc2ccc(C(N)=O)cc2)cc1 15564986 HNNVBEKXFOFLQB-UHFFFAOYSA-N 296.282 1.642 30 40 CDEB Cn1cnnc1SCC(=O)Nc1cccc(C#N)c1 3264208 LUUDNJHIBVCCSB-UHFFFAOYSA-N 273.321 1.418 30 40 CDEB O=C(NO)c1ccc(I)cc1 20303936 HXIKIQLHKIBCOH-UHFFFAOYSA-N 263.034 1.410 30 40 CDEB in-vivo CN(C[C@@H](O)c1ccc(F)cc1)c1nccnc1C#N 69737022 UPEPROJQDYOUDS-CYBMUJFWSA-N 272.283 1.657 30 40 CDEB O=S(=O)(O[C@H]1CN2CCC1CC2)c1ccccc1 4311577 FJASYYACMTUWRJ-ZDUSSCGKSA-N 267.350 1.486 30 40 CDEB CC(C)C(=O)N1CCC(NC(=O)c2ccc(C#N)cc2)CC1 25247346 KZTSORGWYFBJNS-UHFFFAOYSA-N 299.374 1.935 30 40 CDEB CCCCNC(=O)COC(=O)c1ccc(C#N)cc1 3319892 UPRYZPPEZDLRFV-UHFFFAOYSA-N 260.293 1.631 30 40 CDEB C#CCCCOC(=O)c1ccc(N2CCNC2=O)cc1 48868070 WYFFRMCMVFWYRH-UHFFFAOYSA-N 272.304 1.786 30 40 CDEB N#Cc1ccc(NC(=O)Cn2nnc3ccccc32)cc1 21888572 UAAVAVMPAIHQFY-UHFFFAOYSA-N 277.287 1.942 30 40 CDEB N#Cc1ncn(CC(=O)c2ccc(Br)s2)n1 14143108 JWBJVVQWWYNUOP-UHFFFAOYSA-N 297.137 1.857 30 40 CDEB Cc1nn(C)c(C)c1NC(=O)COc1ccc(C#N)cc1 6840988 NLXHICMKGWNWHD-UHFFFAOYSA-N 284.319 1.926 30 40 CDEB C=CCNC(=O)CCc1nc2ccccc2c(=O)[nH]1 15508894 ZMKGXRBJZPTTHY-UHFFFAOYSA-N 257.293 1.158 30 40 CDEB N#CCOC(=O)[C@@H]1COc2ccc(Cl)cc2C1 7541987 RFJSPHWREPBZLH-VIFPVBQESA-N 251.669 1.958 30 40 CDEB COc1cc([C@@H]2N[C@@H](C(=O)O)CS2)ccc1OCC#N 408983751 CGMNYVSZHQZUCO-BXKDBHETSA-N 294.332 1.386 30 40 CDEB N#Cc1ccccc1NC(=O)Cn1nnc(-c2ccco2)n1 69370949 BTLOGLFEZGHMCB-UHFFFAOYSA-N 294.274 1.443 30 40 CDEB C#CCN1CCN(c2nnc(Cc3ccccc3)s2)CC1 96501982 DHPOOXMJEXXNLR-UHFFFAOYSA-N 298.415 1.884 30 40 CDEB CCc1nnc(N2CC(N(C)C)C2)c(C#N)c1CC 95986693 YENKGFRTFIFLCZ-UHFFFAOYSA-N 259.357 1.223 30 40 CDEB C=CCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1 72241798 CURCLMBIDLDPQR-KGLIPLIRSA-N 292.310 1.026 30 40 CDEB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 218245571 YIQGUVSTHMTJAK-RWMBFGLXSA-N 263.318 1.214 30 40 CDEB C[C@H]1CN([C@H](C)C(=O)Nc2ccc(C#N)cc2)C[C@H](C)O1 195547077 OOZZZEMBFUTHGX-RWMBFGLXSA-N 287.363 1.994 30 40 CDEB COc1cc(C#N)c(S(=O)(=O)N2CCCCC2)cc1N 223704393 AKARHRATPYPSCZ-UHFFFAOYSA-N 295.364 1.324 30 40 CDEB C=C(Br)CN1CCCN(CC(=O)OC)CC1 95432230 FKJRTKDSCYARLU-UHFFFAOYSA-N 291.189 1.076 30 40 CDEB COc1ccc(=N/C(O)=N/CC2(O)CCCCCC2)[nH]n1 330011298 ITGFQORLSKHJRU-UHFFFAOYSA-N 294.355 1.318 30 40 CDEB CC[S@](=O)[C@H]1CCC[C@@H](Nc2cnc(C#N)cn2)C1 274705665 ROCQOTUZUSRQLD-FKWBGFQESA-N 278.381 1.840 30 40 CDEB COc1cc(C(=O)[C@H](C#N)C(=O)NCC(C)C)ccc1F 101671893 HOEBWBSHNGAJQQ-NSHDSACASA-N 292.310 1.929 30 40 CDEB N#Cc1ccc(NC(=O)CNC(=O)NC2CCCC2)cc1 12945459 ADWKSVFHWWSQQF-UHFFFAOYSA-N 286.335 1.739 30 40 CDEB C#CCNC(=O)Nc1c[nH]c2cc(OC)ccc2c1=O 13566015 QBRHAWHBOFDRFC-UHFFFAOYSA-N 271.276 1.291 30 40 CDEB CCCCN1C(=O)/C(=N/NC(N)=S)c2ccccc21 6072992 POYKQEMKERARGZ-RVDMUPIBSA-N 276.365 1.371 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@@H]12 252506859 XAFJIIZCMNHLRS-RDLJXHAISA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro N#Cc1ccc(N2C[C@H]3CN(c4ncccn4)C[C@H]3C2)cn1 1888843279 VYKWSIZQAFRZCC-BETUJISGSA-N 292.346 1.316 30 40 CDEB C[C@H](N)/C(O)=N/c1nc(-c2ccc3c(c2)CCC3)n[nH]1 95996136 LRRQKJVJVBBRRE-QMMMGPOBSA-N 271.324 1.896 30 40 CDEB C=CCn1c(S[C@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C 327178 CKTWZUZTLKVEJZ-MRVPVSSYSA-N 294.380 1.500 30 40 CDEB Cc1ccccc1CNS(=O)(=O)N(C)CCC#N 27955204 NKXPXXLMIPWFST-UHFFFAOYSA-N 267.354 1.175 30 40 CDEB N#Cc1ccc(Oc2ccc3nnnn3n2)c(Cl)c1 12881918 DMWZYZFEVUPXAA-UHFFFAOYSA-N 272.655 1.837 30 40 CDEB C#CCNC(=O)N(C)Cc1ccc(C(=O)OC)cc1 13018294 CAXWDAJPQOLBSW-UHFFFAOYSA-N 260.293 1.248 30 40 CDEB Cc1cc(C)[nH]/c(=N\N=C\C2=C(O)C[C@H](C)CC2=O)n1 9110133 RQISQZHAMKABAR-CUXJQWCSSA-N 274.324 1.724 30 40 CDEB CCc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1 6356166 DSSWJKBHIHRUMZ-FYQHACEVSA-N 251.351 1.855 30 40 CDEB C=C(C)Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O 65585670 INFRQAGPHYTQOR-UHFFFAOYSA-N 299.252 1.690 30 40 CDEB Cc1sc2nc(C)n(/N=C/N(C)C)c(=O)c2c1C 5867785 SXMGPNRHYQZWLX-AWNIVKPZSA-N 264.354 1.736 30 40 CDEB CC(=O)N1CCC(=NOC(=O)c2ccccc2)CC1 408604891 FQDAHOCQLZOQJT-UHFFFAOYSA-N 260.293 1.842 30 40 CDEB Cc1ccc(/C(O)=N/C(=N)NC(=N)N2CCOCC2)cc1 32611738 TYCWXBBNUYUQKO-UHFFFAOYSA-N 289.339 1.091 30 40 CDEB COC[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 217985937 WOLQNBZCYSJKOI-QWHCGFSZSA-N 265.334 1.697 30 40 CDEB C=C(C)CN1CCN(C(=O)C[C@H](C)n2cccn2)CC1 72398290 FDWNESHRQQUOEJ-AWEZNQCLSA-N 276.384 1.555 30 40 CDEB N#Cc1ccc(Cn2cc([C@H]3OCCS3)nn2)cc1 216750332 BAAFCAWQPPISRF-ZDUSSCGKSA-N 272.333 1.960 30 40 CDEB CCc1ccc([C@H]2[C@@H](C=O)[C@@H]2S(=O)(=O)CC)cc1 218638628 DSMSPQXUFBDYJH-RDBSUJKOSA-N 266.362 1.965 30 40 CDEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1 226669063 VQRVXYPDWCZTJP-UCULTVJNSA-N 296.326 1.975 30 40 CDEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc(N)cc1 96524520 RCQFLYWRUQERSM-KXVPCBDSSA-N 256.327 1.270 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)C#N 242648963 RMWHGAKCUVVXSA-QJPTWQEYSA-N 284.768 1.462 30 40 CDEB CN(C)CCCN(CCC#N)C(=O)Nc1ccncc1 72311311 RSOCJQGZBLWJLZ-UHFFFAOYSA-N 275.356 1.781 30 40 CDEB Cc1ccccc1CN(C)C1CN(c2nccnc2C#N)C1 1776008678 LWZYFQGPQYQURP-UHFFFAOYSA-N 293.374 1.977 30 40 CDEB CCCC[C@@H](CN)NS(=O)(=O)c1ccc(C#N)cc1C 95432155 HPEDLMNEQWFWKV-ZDUSSCGKSA-N 295.408 1.663 30 40 CDEB CC(C)N(C(=O)C[n+]1cccc(C(N)=O)c1)c1ccccc1 5643842 BSWYCCBYQCYALL-UHFFFAOYSA-O 298.366 1.515 30 40 CDEB C=CCOc1ccc(/C=C2/NC(=S)NC2=O)cc1OC 15011769 ISJBDVMWDSISLR-JXMROGBWSA-N 290.344 1.605 30 40 CDEB C=CCN1CC2=C(C1=O)[C@H](c1ccc(F)cc1)NC(=O)N2 4854669 IKCOWBFDFXSRLC-ZDUSSCGKSA-N 287.294 1.462 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CO 257371632 VVTJHIHLGAFNHR-ZGFBFQLVSA-N 252.354 1.927 30 40 CDEB biogenic,in-vitro Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(C#N)c1 5173647 JZBWYMXZFKCZOZ-UHFFFAOYSA-N 290.348 1.709 30 40 CDEB CCOC(=O)N1[C@@H]2C=CC(=O)[C@@H](C=C2)N1C(=O)OCC 1720388 CSRUFDMRRASNTJ-VHSXEESVSA-N 280.280 1.264 30 40 CDEB C=C[C@H](C)NC(=S)NNc1ncc(Cl)cn1 3130129 GEYVVIUXERJWDG-LURJTMIESA-N 257.750 1.496 30 40 CDEB C=CCNC(=O)CN1C(=O)[C@H](C)Oc2ccccc21 4970622 XHGKZJHZLURVQJ-JTQLQIEISA-N 260.293 1.103 30 40 CDEB N=C(N/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccccn1 4982432 WVZNNNJTQLRMJP-PXNMLYILSA-N 285.263 1.644 30 40 CDEB N/C(=N\OC(=O)c1ccnn1C(F)F)c1cccs1 6926683 LQIHYDCIASJRQX-UHFFFAOYSA-N 286.263 1.817 30 40 CDEB CC1=C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)CC1 43775586 JXAKMDZBFBBPDO-PTNGSMBKSA-N 265.338 1.842 30 40 CDEB COC(=O)c1n[nH]c(/N=C(\O)CCc2ccccc2)n1 48249682 SUJNMCAGOKROJO-UHFFFAOYSA-N 274.280 1.812 30 40 CDEB O=C(CCn1cccn1)NCC#Cc1ccccc1 48773848 HSOXUZVTPZDCKQ-UHFFFAOYSA-N 253.305 1.441 30 40 CDEB CCCCN(C)S(=O)(=O)NCc1cccc(C#N)c1 49051030 DTMUZTNOPBLOBE-UHFFFAOYSA-N 281.381 1.625 30 40 CDEB O=C1NC2=C(C(=O)CCC2)[C@H](c2ccccc2[N+](=O)[O-])N1 5257566 RVIMYARVHOQYJZ-ZDUSSCGKSA-N 287.275 1.956 30 40 CDEB Cc1nccn1CCCCn1c(C)nc(C#N)c1C#N 135480357 QPCWDCURPYOTBA-UHFFFAOYSA-N 268.324 1.920 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C=O 242722938 XYWTZZLAQQOJSK-IJLUTSLNSA-N 267.281 1.045 30 40 CDEB O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccoc1 90730921 ANGUXUVVBUTULT-UHFFFAOYSA-N 299.282 1.821 30 40 CDEB CC(C)(C)OC(=O)N1C[C@H](C#N)C(=O)C12CCC2 49587292 ASLVWZVGVXNVBX-VIFPVBQESA-N 250.298 1.869 30 40 CDEB N#C[C@H](C(=O)C[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCOCC1 100871142 FRZYAEYJFYKQQS-IGQOVBAYSA-N 290.363 1.380 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C2\C(=O)[C@H]3CC[C@@H]2C3)cc1 16999151 GUADFUXUUFDFET-NUCGBIJZSA-N 292.360 1.628 30 40 CDEB C=C(C)CNC(=O)NCCCN1CCC[C@H](C)C1 161984974 IUVUYZDBQRKQCR-ZDUSSCGKSA-N 253.390 1.984 30 40 CDEB CC1(C)OB(c2ccc(N3CCOC3=O)nc2)OC1(C)C 200996213 ZHODIFXCFWHUHC-UHFFFAOYSA-N 290.128 1.337 30 40 CDEB C=CCN1CC[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]2C1=O 1565547308 POMKFXIXPFMRFJ-NWDGAFQWSA-N 280.343 1.372 30 40 CDEB CNC(=O)c1c(NC(=O)CC#N)sc2c1CCCC2 2703378 MMXWEROQGVUISM-UHFFFAOYSA-N 277.349 1.839 30 40 CDEB COC(=O)c1sc(NC(=O)[C@H]2CCCO2)c(C#N)c1C 2742724 OIZHXSPVVOJREK-SECBINFHSA-N 294.332 1.832 30 40 CDEB CC#C[C@@](O)(C(=O)OC1CCN(C)CC1)[C@@H](C)CC 1664556 RCNMKPMLOOLTGJ-WFASDCNBSA-N 267.369 1.424 30 40 CDEB C=CCOC(=O)c1c[nH]n2c1nc(=O)c1ccccc12 103717309 QFEGMPKSSONOMQ-UHFFFAOYSA-N 269.260 1.519 30 40 CDEB COc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1 28605405 GNFWIWOKPJMDBY-SBJJXXPASA-N 286.283 1.923 30 40 CDEB CC(C)(C)C[C@@H](CO)NC(=O)c1ccc(C#N)cn1 92524691 CKLLTPOWSIOZNG-NSHDSACASA-N 261.325 1.480 30 40 CDEB C=CCC[C@@H](O)CN1CCN(C(C)=O)CC1(C)C 96492508 KKNDNPGVIFJISK-CYBMUJFWSA-N 254.374 1.256 30 40 CDEB N#Cc1ccc(CN2CC[C@@H](CN3CCOCC3)C2)cc1 72296481 ZPZRMFQUVZDCJS-KRWDZBQOSA-N 285.391 1.712 30 40 CDEB N#Cc1csc(C(=O)N2CC(=O)N[C@@H]3CCCC[C@H]32)c1 95412496 FLDKCSGRJUWAQQ-GHMZBOCLSA-N 289.360 1.503 30 40 CDEB CN(C)[C@@H]1C=C(c2ccccc2)OS(=O)(=O)C1 31768681 NBTQMOIUYUHZKF-LLVKDONJSA-N 253.323 1.318 30 40 CDEB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218066139 RKXMMDDJIQLZSE-VXGBXAGGSA-N 276.317 1.239 30 40 CDEB N#C[C@]1(N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217997151 OXNLFGWCJKMBDZ-VHSXEESVSA-N 256.714 1.107 30 40 CDEB C=CCN1CCC(NC(=O)c2ccc(C#N)cc2)CC1 96182312 MWRVSHOALCNQBK-UHFFFAOYSA-N 269.348 1.938 30 40 CDEB COc1ccc(COC[C@@H]2CO2)c(OC)c1OC 95096143 KSTRIHIQEPTBLX-SNVBAGLBSA-N 254.282 1.628 30 40 CDEB CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc(C#N)c1 7807717 IDGKYABJFOLOTF-NSHDSACASA-N 260.297 1.190 30 40 CDEB COc1cc2nc(N(C)CCC#N)nc(N)c2cc1OC 22048327 CCOVXHZDHACRNQ-UHFFFAOYSA-N 287.323 1.579 30 40 CDEB in-vitro C=CCN(CC(=O)O)C(=O)c1cc(C2CC2)on1 92463308 FYNBNOJPDICWHX-UHFFFAOYSA-N 250.254 1.265 30 40 CDEB CN(C)c1cc(N/N=C\c2ccco2)nc(N(C)C)n1 4714424 CNYBDQYBKLTMQK-ZROIWOOFSA-N 274.328 1.648 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](C(N)=O)C1 6250350 JXEFRDVJNHMPCS-SECBINFHSA-N 274.280 1.168 30 40 CDEB CN1CCC(CNC(=O)COc2ccc(C#N)cc2)CC1 44526861 SBLBTIUNEMLHGZ-UHFFFAOYSA-N 287.363 1.395 30 40 CDEB Cc1nc2nc(Cc3ccccc3)nn2c(N)c1C#N 22126682 BPYQTZVBFOYWAJ-UHFFFAOYSA-N 264.292 1.477 30 40 CDEB C#CCNC(=O)[C@H](C)Sc1nccc(C(F)(F)F)n1 28989412 KNOQXKLBFAZVLF-ZETCQYMHSA-N 289.282 1.725 30 40 CDEB CC(C)N/C(=N\C1CCCCC1)NCC(=O)N(C)C 72605149 ODXZSUZYMXBYHW-UHFFFAOYSA-N 268.405 1.351 30 40 CDEB C=CCN(CCO)S(=O)(=O)c1c(F)cccc1Cl 97147060 LWMBDWVJHJDYGI-UHFFFAOYSA-N 293.747 1.648 30 40 CDEB N#CCOc1ccccc1[C@@H]1N[C@H](C(=O)O)CS1 4992614 ZALCOFDLEUBSTK-GXSJLCMTSA-N 264.306 1.377 30 40 CDEB CN/C(=N\CCOCC(F)F)NCc1ccco1 189573746 SHJYHQRQUNZLAT-UHFFFAOYSA-N 261.272 1.226 30 40 CDEB N#Cc1ccc(N2CC[C@H]3[C@H](CCC(=O)N3C3CC3)C2)cn1 91505121 KNMDCVHUHAWNJU-WBMJQRKESA-N 296.374 1.933 30 40 CDEB Cc1cccc(N/C(N)=N\c2nc(C)c(C)c(=O)[nH]2)c1 97967104 MFQKXHSXVOWNCY-UHFFFAOYSA-N 271.324 1.753 30 40 CDEB COc1ccc(OC)c(/C=N/O[C@H]2CCN(C)C2=O)c1 75140132 DTEFSUWGFVZSOK-NCPSJORJSA-N 278.308 1.285 30 40 CDEB Cc1cc(C)n(CC(=O)Nc2nccs2)c(=O)c1C#N 212941841 BLEFKEMAVHBNSS-UHFFFAOYSA-N 288.332 1.432 30 40 CDEB CCOC(=O)/C(=N/Nc1ccccc1Cl)C(=O)C#N 1554503637 YKNULKIDLYKCLW-LFIBNONCSA-N 279.683 1.764 30 40 CDEB Oc1cccc(/C=N\N2CCN(c3ccccn3)CC2)c1 13113687 QBKQLNDUVGBJQB-AQTBWJFISA-N 282.347 1.943 30 40 CDEB N#Cc1cccc(C(=O)N2CCC(n3ccnn3)CC2)c1 155576159 DISHJFXWOLEXKR-UHFFFAOYSA-N 281.319 1.627 30 40 CDEB O=C1CSC(=S)N1/N=C/c1ccccc1[N+](=O)[O-] 6473559 JSCOCBVAYBHCNO-VZUCSPMQSA-N 281.318 1.789 30 40 CDEB N#Cc1nccnc1N1CCc2nc3ncccc3cc2C1 2087070069 QGXQNHCUCIRPJJ-UHFFFAOYSA-N 288.314 1.854 30 40 CDEB C=CCN(CC=C)c1nc2ccccn2c(=O)c1C=O 26841316 SDEQELBGNLVNFN-UHFFFAOYSA-N 269.304 1.685 30 40 CDEB C=CCN1CCN(C(=O)CCc2ccccc2)CC1 20160895 SLRYCPPTNTVQSH-UHFFFAOYSA-N 258.365 1.949 30 40 CDEB N#Cc1cn(C2CC2)c(=O)n(Cc2ccccc2F)c1=O 31455697 ZVUUYCOIFHIVOD-UHFFFAOYSA-N 285.278 1.404 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1ccccc1Cl 351032 RTXCRBKGWWYHHU-LLVKDONJSA-N 281.695 1.574 30 40 CDEB CC(C)[C@H](C#N)NC(=O)c1cc2ccccc2c(=O)[nH]1 78597045 RNPXIAILXIXYGM-ZDUSSCGKSA-N 269.304 1.806 30 40 CDEB COCCCNC(=O)[C@H](C#N)C(=O)c1ccc(C)s1 103259680 SNAYZQQUTPDYBU-SNVBAGLBSA-N 280.349 1.532 30 40 CDEB Cc1c(CO/N=C(/N)c2cnn(C)c2)cccc1[N+](=O)[O-] 54273346 OJIXFZGEDWRZSP-UHFFFAOYSA-N 289.295 1.474 30 40 CDEB N#Cc1cccnc1NCc1ccc(S(N)(=O)=O)s1 48260256 HFGOSZXBIGDPNV-UHFFFAOYSA-N 294.361 1.274 30 40 CDEB C=CCc1ccccc1OC[C@@H](O)CN1CCNCC1 19735668 XXEZXLBLUNQIJY-HNNXBMFYSA-N 276.380 1.060 30 40 CDEB CC(C)/N=C(\N)SCc1cc(=O)n2ccsc2n1 8226485 HKKLWEPJKAJLJA-UHFFFAOYSA-N 282.394 1.712 30 40 CDEB C=CCOc1ccccc1CN1CCO[C@@H]([C@@H](C)N)C1 97095752 LMRCZRCHUCBZFQ-CZUORRHYSA-N 276.380 1.799 30 40 CDEB CCOC(=O)C(=O)Nc1cc(Cl)ccc1C#N 38478341 UREFJHVHWWCJJS-UHFFFAOYSA-N 252.657 1.713 30 40 CDEB C#CCNC(=O)[C@H]1C[C@@H]1c1ccc2c(c1)OCCO2 80345270 VLLFZQMHVUUAIC-NEPJUHHUSA-N 257.289 1.311 30 40 CDEB CC(C)O[C@H]1C[C@H](/N=C(\N)N2CCOCC2)C1(C)C 195565322 BEVDECFMGFFMNV-RYUDHWBXSA-N 269.389 1.225 30 40 CDEB C=CCNC(=O)N1CCC(C(=O)Nc2cc(C)on2)CC1 49027060 SPYZXCJRBWZUMY-UHFFFAOYSA-N 292.339 1.529 30 40 CDEB Cc1ccccc1C1[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 17124886 UKKAOSWHCJXLMW-FOSCPWQOSA-N 253.261 1.015 30 40 CDEB N#CC1(C(=O)N2CCN(c3ccccc3F)CC2)CC1 156025243 MNFSJRVUSHONPE-UHFFFAOYSA-N 273.311 1.778 30 40 CDEB C#CCn1cnc2c(nnn2-c2ccc(C)c(Cl)c2)c1=O 4341871 RHYQIDNIGCYTMD-UHFFFAOYSA-N 299.721 1.572 30 40 CDEB COc1ccc(/C=N/OCC(=O)N2CCCC2)c(OC)c1 2648807 KAQMFNDUIUVXIT-MHWRWJLKSA-N 292.335 1.677 30 40 CDEB NC(=O)c1ccc[n+](CC(=O)Nc2ccc(Cl)cc2)c1 1726997 SLYNOCSNFXPWKY-UHFFFAOYSA-O 290.730 1.365 30 40 CDEB COCCOCC(=O)N[C@H](C#N)c1ccc(F)cc1F 79048922 LEODYJPMUGOMIT-GFCCVEGCSA-N 284.262 1.309 30 40 CDEB C=CCCS(=O)(=O)NCCc1ccc2c(c1)OCO2 79108347 DLMZWRIQUKBEEV-UHFFFAOYSA-N 283.349 1.453 30 40 CDEB Cc1cc(C(F)(F)F)nn1[C@@H](C)C/C(N)=N/O 12394808 CKMVSSGYZPFFKC-LURJTMIESA-N 250.224 1.908 30 40 CDEB CCOC(=O)CO/N=C/C1=CC(=O)[C@@H]2C[C@@H]1C2(C)C 104317801 KLTWOVVNRHJQKX-HUMSFLDHSA-N 265.309 1.723 30 40 CDEB Ic1ccccc1/C=N/n1cnnc1 3255266 FTPOCJSHZFZTKJ-WLRTZDKTSA-N 298.087 1.765 30 40 CDEB Cc1ccc([N+](=O)[O-])c(C)c1S(=O)(=O)N(C)CC#N 97114270 QYJWDSQQCDUOLP-UHFFFAOYSA-N 283.309 1.356 30 40 CDEB C[C@H](CC#N)N1CCN(C(=O)c2ccsc2)CC1 48894706 MJSZRXHVLWNUAN-LLVKDONJSA-N 263.366 1.808 30 40 CDEB Cc1nc2n(c1C)CCN(c1ccc(C#N)cn1)C2 97201727 NLRXPTONCSXENG-UHFFFAOYSA-N 253.309 1.787 30 40 CDEB C[C@H](OC(=O)C1CC1)C(=O)Nc1cccc(C#N)c1 6084469 WQISXQXHXIDNNW-VIFPVBQESA-N 258.277 1.838 30 40 CDEB C[C@H](N)[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1 70173681 OFQWNUPHNSIMPU-AAEUAGOBSA-N 293.392 1.306 30 40 CDEB C=C(C)CN(CC)S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 71826218 WOLHMWKYZVZNIO-VXGBXAGGSA-N 276.402 1.238 30 40 CDEB N#Cc1ccc(N2CCCN(CC(=O)N3CCC3)CC2)cc1 71850381 AXGWVBNORUHXED-UHFFFAOYSA-N 298.390 1.303 30 40 CDEB N#Cc1ccc(CN2CCN(C(=O)[C@H]3CCOC3)CC2)cc1 71834611 KAKZLDURLZFLGZ-INIZCTEOSA-N 299.374 1.239 30 40 CDEB O=C(C#Cc1ccccc1)NCc1ccccc1OCCO 89821626 APFGFRGVSRLOAZ-UHFFFAOYSA-N 295.338 1.726 30 40 CDEB C#Cc1cccc(NC(=O)C(=O)NCCCCSC)c1 77780642 GVSCBICDOJHXTE-UHFFFAOYSA-N 290.388 1.866 30 40 CDEB C=CCNC(=O)CN1CCN(c2ccccc2F)CC1 57392093 IHMVBPFVZRXUDC-UHFFFAOYSA-N 277.343 1.250 30 40 CDEB COC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)n1 169858422 UNOPLLHECXSEOU-UHFFFAOYSA-N 263.102 1.167 30 40 CDEB C/C(=N/NC(=S)N1CCC(O)CC1)c1ccccn1 5574790 ORJRQSDBFDESGN-GDNBJRDFSA-N 278.381 1.137 30 40 CDEB CC1=CC(=O)C2=C(C)C[C@@H](O)[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12 487937 YMUOZXZDDBRJEP-WLWLIVMJSA-N 262.305 1.390 30 40 CDEB CC(C)(C)NC(=O)[C@@H]1CCN(c2nccc(C#N)n2)C1 1888844598 MQYGVOODUAZSPI-SNVBAGLBSA-N 273.340 1.089 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)NC(C)(C)C 3374641 RBBRTKUMVULUKI-UHFFFAOYSA-N 262.309 1.860 30 40 CDEB C[C@@H]1CN(c2ccc(C#N)nc2)CCN1Cc1cnn(C)c1 2298029631 WONMMTBMFSABPT-CYBMUJFWSA-N 296.378 1.397 30 40 CDEB Cc1sc(NC(=O)/C=C\C(=O)O)c(C#N)c1C 101030863 XPBVVJQMUUACRY-ARJAWSKDSA-N 250.279 1.816 30 40 CDEB CS(=O)(=O)OC12C[C@H]3C[C@H](CC(C#N)(C3)O1)C2 18188910 PUPCNGWWJUQERK-IXBNRNDTSA-N 257.311 1.162 30 40 CDEB CCNC(=S)N/N=C/c1ccc2c(c1)OCCO2 6497311 UTNXLGIVFMLYNK-RIYZIHGNSA-N 265.338 1.276 30 40 CDEB C=CCNC(=O)N1CCCN(c2ncccc2C#N)CC1 56541600 NZQXDYVAWOBTJL-UHFFFAOYSA-N 285.351 1.361 30 40 CDEB N#Cc1nc(NC(=O)Cc2cccc(F)c2)[nH]c1C#N 26275677 CFYRXGCARGGMMC-UHFFFAOYSA-N 269.239 1.473 30 40 CDEB N#Cc1cnn(C(=O)c2cccc(-n3cccc3)c2)c1N 57555985 HTIQSBIMJCNOJT-UHFFFAOYSA-N 277.287 1.816 30 40 CDEB N#Cc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1 13170342 CUCMXUSQMZQJSR-LBPRGKRZSA-N 258.277 1.495 30 40 CDEB COc1ccc(-c2cc(Cn3cnc(C#N)n3)on2)cc1 14144411 BUWIZUARXHFHME-UHFFFAOYSA-N 281.275 1.862 30 40 CDEB CN(C)CCNC(=O)Nc1sc2c(c1C#N)CCC2 6756786 OEQHEQMRQZDQNB-UHFFFAOYSA-N 278.381 1.792 30 40 CDEB C#CCNC(=O)CSc1nc(-c2ccc(C)cc2)n[nH]1 7485624 NQIHLFZWYAEBIY-UHFFFAOYSA-N 286.360 1.622 30 40 CDEB CCOCCC(=O)N1CC(Oc2ccc(C#N)cc2)C1 97141953 MIVRJNHZNJNIDP-UHFFFAOYSA-N 274.320 1.574 30 40 CDEB N#Cc1ncn(C[C@@H](O)COCc2ccccc2Cl)n1 95438907 VVTXVVJHHUBIEX-LLVKDONJSA-N 292.726 1.381 30 40 CDEB CC/N=C(/NC[C@@H](C)Oc1ccccc1OC)N(C)C 95406714 SEQKOQBQXYXPPN-GFCCVEGCSA-N 279.384 1.990 30 40 CDEB N#Cc1ccccc1OS(=O)(=O)Cc1ccon1 95961040 FEFWHRWCZDVDNX-UHFFFAOYSA-N 264.262 1.455 30 40 CDEB C=CCOc1cccc(N2C[C@H](C(=O)O)CC2=O)c1 66055414 IUSZGRDAVYMICT-SNVBAGLBSA-N 261.277 1.689 30 40 CDEB N#CC1(NC(=O)CSc2nnnn2C2CC2)CCCC1 8071875 GJHQMIZBTLOFQB-UHFFFAOYSA-N 292.368 1.053 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(C#N)CO 218080186 OUNXBPCSWYILCM-MJBXVCDLSA-N 295.360 1.098 30 40 CDEB C#C[C@@]1(O)CCCC[C@H]1NCCc1ccc2c(c1)OCO2 226097645 IGQCKBRLYDNLOL-IAGOWNOFSA-N 287.359 1.854 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1cc(OC)c(C)c(OC)c1 133406679 WKCONPBNNHDAEN-JTQLQIEISA-N 276.292 1.081 30 40 CDEB C#CCNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2 83812636 QBSQQRGPSSQJTA-UHFFFAOYSA-N 279.723 1.793 30 40 CDEB C[C@H]1CC[C@H](CCC(=O)N2CCOC[C@@H]2C#N)O1 96449703 MBQAYGPUGYWCAI-SDDRHHMPSA-N 252.314 1.085 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncccn1 96057826 UVJNUJFJPRWPOI-YNEHKIRRSA-N 261.325 1.415 30 40 CDEB C=CCO[C@H]1CN(c2ccc(C)nn2)[C@@H]2CCCO[C@H]12 96040929 MWINECIGQUHUDF-IPYPFGDCSA-N 275.352 1.724 30 40 CDEB COCCc1noc(CN(C)[C@@H]2CC[C@H](C#N)C2)n1 330488601 JFVCOIBUJJCWFY-WDEREUQCSA-N 264.329 1.383 30 40 CDEB C=CCNC(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(C)cc1 96181388 SJCSMJKAPKQVHY-ZFWWWQNUSA-N 272.348 1.817 30 40 CDEB C#CCNC(=O)c1nnn(-c2ccccc2Cl)c1C 69708805 UFDSCNXMXOTSSW-UHFFFAOYSA-N 274.711 1.592 30 40 CDEB Cc1nnsc1C(=O)NCC#CCN1CCCCC1 75164778 BPTHIRPQNQGUJD-UHFFFAOYSA-N 278.381 1.066 30 40 CDEB N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[C@H](O)C2)cc1 95433203 SOJOIIFZPFCKAT-OLZOCXBDSA-N 294.376 1.388 30 40 CDEB CC[N+](CC)=C1S[C@H]2CS(=O)(=O)C[C@@]2(C)S1 5469218 ITVURUJOXQPFSE-WCBMZHEXSA-N 280.460 1.430 30 40 CDEB CN(C)/C=C/C(=O)C(=O)Nc1ccc(Cl)cc1 5659014 KTCBMOIPHOTSNX-BQYQJAHWSA-N 252.701 1.923 30 40 CDEB C=C(C)[C@H](O)[C@H](O)c1c(OC)ccc2ccc(=O)oc12 1649871 DKEANOQWICTXTP-UONOGXRCSA-N 276.288 1.772 30 40 CDEB biogenic,in-vitro N#Cc1nccnc1O[C@H]1CCN(C(=O)CC2CC2)C1 225802175 JDZKCTKPINMNML-NSHDSACASA-N 272.308 1.128 30 40 CDEB Cc1nn2c(N)c(C#N)nnc2c1-c1ccccc1 100216188 AZMQTNPGXFPFFF-UHFFFAOYSA-N 250.265 1.554 30 40 CDEB N#CCOC(=O)[C@@H]1CSCN1C(=O)c1ccccc1 40556253 ZRXSRZPSRPNWPI-NSHDSACASA-N 276.317 1.268 30 40 CDEB O=C1CC(c2ccco2)CC(=O)C1=CNCCc1c[nH]cn1 3766892 IDBWBKBTVXWQNH-UHFFFAOYSA-N 299.330 1.735 30 40 CDEB CC(=O)/N=C1/NC(=O)/C(=C\c2ccccc2C(=O)O)S1 107860055 HHABOCXNUWQWJM-UXBLZVDNSA-N 290.300 1.491 30 40 CDEB C=CCN/C(=N/CC)N1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1 108095357 BAGXBNDEQZTNLI-SOUVJXGZSA-N 276.428 1.554 30 40 CDEB C[C@@H](C#N)OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 23486143 VVKKTEFPOXPWDE-ZETCQYMHSA-N 287.724 1.812 30 40 CDEB O=C1CSC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O 1921946 URCAWISQNZFZRS-NYYWCZLTSA-N 297.317 1.495 30 40 CDEB Cc1noc(C)c1CNS(=O)(=O)c1ccc(C#N)cc1 60066272 DHMYPHGFFVLAIJ-UHFFFAOYSA-N 291.332 1.642 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC1=NCCS1 9154901 BCDUEZPOTCVJDF-VIFPVBQESA-N 275.333 1.545 30 40 CDEB Cc1nnc(N/N=C/c2ccccc2C(=O)O)nc1O 15015609 YUGQAWQXLQDMNM-AWNIVKPZSA-N 273.252 1.030 30 40 CDEB Cc1nnc2n1CCN(CCOc1cccc(C#N)c1)C2 69531829 UALNFMZPAQQJND-UHFFFAOYSA-N 283.335 1.353 30 40 CDEB CCOC(=O)c1cn(C[C@H](O)c2cccc(C#N)c2)nn1 80316387 UUUNOKRRTIZJSN-ZDUSSCGKSA-N 286.291 1.060 30 40 CDEB C=CCN1CCC2(CCN(CC3CCOCC3)CC2)C1=O 96046834 WJBLGFXHYDRXEP-UHFFFAOYSA-N 292.423 1.914 30 40 CDEB N#CCCN(C[C@@H]1CCOC1)C(=O)c1c(O)cccc1F 252496868 PTFJLBPBGFZOHR-NSHDSACASA-N 292.310 1.924 30 40 CDEB C#CCNC(=O)CN(C)[C@H]1C[C@H](OCC)C12CCCC2 71920959 FHBNCDBIVQBHMJ-KBPBESRZSA-N 278.396 1.405 30 40 CDEB O=c1[nH]cnc2[nH]c(N/N=C/c3cccc([N+](=O)[O-])c3)nc12 6188159 BLHUREMIMFVXLW-PJQLUOCWSA-N 299.250 1.000 30 40 CDEB N#CC[C@@]12[C@@H]3[C@@H]4[C@H]5[C@@H]1[C@@H]5[C@](Br)([C@H]32)C41OCCO1 239563217 YDPFGDILYCLPCM-WTGJLRKRSA-N 294.148 1.528 30 40 CDEB N#Cc1ccnc(N2C[C@H]3CN(c4nccs4)C[C@@H]3C2)n1 2086934975 APXROOVZZUBJBV-QWRGUYRKSA-N 298.375 1.377 30 40 CDEB COc1cc(Cl)cc(/C=N/NCCC#N)c1O 2760917 OXLATWQDTUOUMI-VIZOYTHASA-N 253.689 1.891 30 40 CDEB C=C(C)CN(CC)C(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1 79077892 SCFKXUDSEKIXRM-LBPRGKRZSA-N 281.400 1.993 30 40 CDEB CCCCCCCCCS(=O)(=O)NCC(=O)O 100921994 AATTYYNRPFYFAX-UHFFFAOYSA-N 265.375 1.741 30 40 CDEB CCCCCCCCS(=O)(=O)c1n[nH]c(N)n1 103764343 SVKAPAOMSPSEAR-UHFFFAOYSA-N 260.363 1.521 30 40 CDEB N#Cc1ccccc1/N=N\c1nc(C(N)=O)c(N)[nH]1 104203401 TUWOACDTKGRNBQ-ZCXUNETKSA-N 255.241 1.378 30 40 CDEB Cc1ccc(S(=O)(=O)c2cc(C#N)c(O)nc2N)cc1 4002833 PZJLBCXLHBHVIV-UHFFFAOYSA-N 289.316 1.382 30 40 CDEB COC(=O)c1ccc(/C=N/n2cnnc2S)cc1 5547903 BMQVXMFQTMUGNT-AWNIVKPZSA-N 262.294 1.236 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)NC1(C#N)CCCC1 6879731 AZKZATPIRYTOMD-UHFFFAOYSA-N 299.330 1.898 30 40 CDEB COc1cc(/C=N\n2cnnc2)cc([N+](=O)[O-])c1OC 34704070 SRHMQPYOGXGFEX-RZNTYIFUSA-N 277.240 1.086 30 40 CDEB CCOC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1 218411543 VXUOCSCKCWWYRI-IHRRRGAJSA-N 297.351 1.883 30 40 CDEB C[C@@H]1CCCN(C[C@@H](C)NS(=O)(=O)CC2(C#N)CC2)C1 188230021 CLNLXOUBQRHQBO-CHWSQXEVSA-N 299.440 1.330 30 40 CDEB CCNC(=S)N/N=C\c1ccc2c(c1)OCO2 36476342 ZVMPPNWGYTWTBN-MLPAPPSSSA-N 251.311 1.233 30 40 CDEB CO/N=C/C(=C\N(C)C)c1c([N+](=O)[O-])c(C)nn1C 49581130 UPHYARUNOSTSAO-ODNHVIDUSA-N 267.289 1.171 30 40 CDEB N#Cc1ccc(-c2nn3c(C#N)nnc3s2)cc1 41126827 CLLITRKXLFEHQX-UHFFFAOYSA-N 252.262 1.596 30 40 CDEB COc1ccc(/C([N+](=O)[O-])=[N+](\[O-])O)cc1Br 95116276 DXMVEUACSHXMGV-UHFFFAOYSA-N 291.057 1.381 30 40 CDEB C=CCCS(=O)(=O)Nc1cccc(-c2ncn(C)n2)c1 96501470 YDNGFBCLXROXBX-UHFFFAOYSA-N 292.364 1.800 30 40 CDEB CC(C)(C)C(=O)NCC#CCOc1ccccc1C(N)=O 85558709 VGWJXSHGFBBKQD-UHFFFAOYSA-N 288.347 1.330 30 40 CDEB CC[C@H](CC#N)NC(=O)c1cc(=O)c2ccccc2n1C 585140815 JTKVFWFENCMAHU-LLVKDONJSA-N 283.331 1.961 30 40 CDEB C=C(Cl)CN1CCN(C(=O)N(CC)CC)CC1 48054722 FHCBKTLKPUIQGG-UHFFFAOYSA-N 259.781 1.818 30 40 CDEB CC(C)(C)[C@@H](C#N)NC(=O)c1ccc(-n2ccnn2)cc1 89822725 IINZETFYNPCOEB-CYBMUJFWSA-N 283.335 1.935 30 40 CDEB N#Cc1cc(NC[C@]2(O)CCOC2)ccc1[N+](=O)[O-] 96503214 WLGRYTXMJAFAFD-GFCCVEGCSA-N 263.253 1.030 30 40 CDEB Cc1ccn(Cc2cn3ccccc3n2)c(=O)c1C#N 97375754 WLQYTKFWTFFTDP-UHFFFAOYSA-N 264.288 1.724 30 40 CDEB COC(=O)c1c(N)c(C#N)c2c(c1C(=O)OC)CCC2 5393823 KHXRAPWGPJWCLR-UHFFFAOYSA-N 274.276 1.202 30 40 CDEB N/C(=N/C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 13153385 OSXQYLJAXOZOJV-UHFFFAOYSA-N 297.314 1.660 30 40 CDEB CC[C@@]1(C)C(=O)C=C2C(=COC(CO)=C2C)[C@@H]1O 2332242459 SZNSMLWLNXEBLW-KBPBESRZSA-N 250.294 1.453 30 40 CDEB N#Cc1cnc(SCc2cccc(C(N)=O)c2)nc1N 32827049 UVLOTTWXDZPYTK-UHFFFAOYSA-N 285.332 1.322 30 40 CDEB O=C[C@@]1(CCc2ccc(Cl)cc2)NC(=O)NC1=O 1690521 URRAORPLKZZYEP-GFCCVEGCSA-N 266.684 1.050 30 40 CDEB CC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N 4987678 MDDWGFNJFXKXON-UHFFFAOYSA-N 281.318 1.243 30 40 CDEB O=C(c1cc2cc(F)ccc2[nH]1)N1CC[C@H]2O[C@@H]2C1 103719084 BVHLMPOSZYTXFK-CHWSQXEVSA-N 260.268 1.920 30 40 CDEB CCC(=O)N1CCCC[C@@H]1C(=O)NCC#Cc1ccccc1 58343864 YATOTTLXFRCPPI-MRXNPFEDSA-N 298.386 1.945 30 40 CDEB OC1=Nc2ccc(Cl)cc2/C1=N\N1CCOCC1 10821808 YNRWWXIQNOMIBW-UHFFFAOYSA-N 265.700 1.978 30 40 CDEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(O)cc1 13123982 VUBWFOGYJZIMFA-CYBMUJFWSA-N 270.292 1.862 30 40 CDEB C#CCN1CCC(C(=O)N2CCc3sccc3C2)CC1 49378368 NKORJLJVYIILHF-UHFFFAOYSA-N 288.416 1.978 30 40 CDEB N#Cc1ccc(NC(=O)N(CCO)Cc2cccnc2)cc1 65622858 GZFNBVXKOIUHRP-UHFFFAOYSA-N 296.330 1.980 30 40 CDEB N#C[C@@H]1C(=O)N=C(N2CCCCC2)NC12CCCC2 9225349 NARGWJJQSLTPRG-LLVKDONJSA-N 260.341 1.411 30 40 CDEB CC[C@@](C)(NC(=O)CNc1ccc(C#N)cc1)C(=O)OC 69632711 LPODOTBRCKECBE-OAHLLOKOSA-N 289.335 1.428 30 40 CDEB CN(Cc1ccccc1C#N)CC1CCN(CCO)CC1 69739212 GYOPXIVITJBWLQ-UHFFFAOYSA-N 287.407 1.694 30 40 CDEB C[C@H](C#N)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1 97085956 PNIBAPKZOHQJIK-LLVKDONJSA-N 277.755 1.896 30 40 CDEB N#Cc1ccc(OC2CN(C(=O)c3cccnc3)C2)cc1 97141954 GENBDYAFIKJWGZ-UHFFFAOYSA-N 279.299 1.857 30 40 CDEB Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCOC[C@@H]1C#N 98016468 UGMJYBXWNVQDLI-QEJZJMRPSA-N 270.332 1.850 30 40 CDEB Cc1ccc(N/C(N)=N\c2nc(C)c(CC#N)c(=O)[nH]2)cc1 20477882 OAEOBAMVBMYSJO-UHFFFAOYSA-N 296.334 1.511 30 40 CDEB C=CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 192668685 KMRMORAPJQLUNS-UHFFFAOYSA-N 280.349 1.426 30 40 CDEB C=CCO[C@H]1CO[C@@]2(CCCN(c3ncccn3)C2)C1 96223576 SRYWWYBCPSASPY-HIFRSBDPSA-N 275.352 1.807 30 40 CDEB CC[C@@H](/C(=N/O)c1ccccc1C)S(C)(=O)=O 96524575 UYDMJLLDKLEIJH-UMAGAQSHSA-N 255.339 1.997 30 40 CDEB COc1cc(/C=C2/C(=O)COC2=O)cc(OC)c1OC 96137301 BJBMHFYXYIQUMB-WTKPLQERSA-N 278.260 1.222 30 40 CDEB CN/C(=N/CC1(OC)CCC1)NCc1ccco1 97235789 ZZLWGJMNTOSCME-UHFFFAOYSA-N 251.330 1.514 30 40 CDEB CC#CCn1ccn(-c2cccc(C)c2)c(=O)c1=O 1776008726 NXFGCDCCXKUKQD-UHFFFAOYSA-N 254.289 1.331 30 40 CDEB N#Cc1ncn(CC(=O)Nc2cc(F)ccc2F)c1C#N 97235165 RMBVWAFXHSPLTD-UHFFFAOYSA-N 287.229 1.543 30 40 CDEB N#C/C(=N/Nc1cccc(C(F)(F)F)c1)C(N)=O 17128877 HQHZJONIODHPDS-IUXPMGMMSA-N 256.187 1.482 30 40 CDEB CCOC(=O)c1ccc(/C(C)=N\NC(N)=S)cc1 17191379 NYOVFIKVLXMCRW-ZSOIEALJSA-N 265.338 1.421 30 40 CDEB N#CCc1c(C#N)c(N)nc(N2CCCCC2)c1C#N 19791829 QASZYONQEHJLPI-UHFFFAOYSA-N 266.308 1.464 30 40 CDEB CON=C(Nc1ccccc1OC)c1nonc1N 1444132 HFYINDKFAQPRKG-UHFFFAOYSA-N 263.257 1.081 30 40 CDEB C=CCNS(=O)(=O)c1ccc(OC)c2ncccc12 4577234 SJQDJRKXOCOMHP-UHFFFAOYSA-N 278.333 1.708 30 40 CDEB C=CCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=S 54337 JOKGZAOBPYKGMF-CYBMUJFWSA-N 285.372 1.982 30 40 CDEB biogenic CN(C)/C=N/c1sc2c(c1C(N)=O)CCCC2 100891783 KXHDYJJYVADCBE-VGOFMYFVSA-N 251.355 1.947 30 40 CDEB N#Cc1cccc(C(=O)NC[C@H](O)C2CCOCC2)c1 77043920 QXEJBGYWLPGXEX-AWEZNQCLSA-N 274.320 1.076 30 40 CDEB C/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc(C)ccc2C)S1 4980137 VWQRYLBEKYETMZ-LLVKDONJSA-N 291.376 1.849 30 40 CDEB CC(C)/C=N/NC(=S)N/N=C1/C(=O)Nc2ccccc21 59371125 VERWATVDEDVCNQ-VGOFMYFVSA-N 289.364 1.449 30 40 CDEB C=CCN(CC=C)C(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 104184082 MOOWMUNTBJBNOB-FHUSYTEZSA-N 261.321 1.385 30 40 CDEB N#Cc1ccc(Cn2nnc3ccccc3c2=O)cc1 3360640 IJBOIYIQRQMECR-UHFFFAOYSA-N 262.272 1.711 30 40 CDEB C=CCN(CCC(=O)NC(N)=O)Cc1ccccc1F 49333334 RJMWLBDGLFWRNR-UHFFFAOYSA-N 279.315 1.399 30 40 CDEB N#CCSc1n[nH]c(N/N=C/c2ccccc2O)n1 6335744 JOBPCWFONCLNSV-NTUHNPAUSA-N 274.309 1.572 30 40 CDEB CCCN(CC#N)C(=O)CNC(=O)c1ccc(C#N)cc1 97379153 VNWRALUKPHSNOY-UHFFFAOYSA-N 284.319 1.050 30 40 CDEB N#CCCN(CC1CC1)S(=O)(=O)Cc1ccon1 97598688 BEGHRGVIQUUCLY-UHFFFAOYSA-N 269.326 1.130 30 40 CDEB Cc1ccc([C@@H]2CSCCN2CC(=O)NCC#N)cc1 96407679 YSQNKQMXQCVXRD-AWEZNQCLSA-N 289.404 1.725 30 40 CDEB C#CCCN(C)CC(=O)NCCCc1ccccc1 71905700 WCGTXRCYNNOTRN-UHFFFAOYSA-N 258.365 1.691 30 40 CDEB CCCc1c(C)nc2ncnn2c1SCC#CCO 9614892 CZSUFNYVJOVOEJ-UHFFFAOYSA-N 276.365 1.473 30 40 CDEB COC(=O)c1cccc(CN2CCC[C@@H]2CO)c1C#N 89406961 AGGVHUGAWUMIFT-GFCCVEGCSA-N 274.320 1.302 30 40 CDEB NC(N)=NC(=O)Nc1ccc(Br)cc1 31555274 QCBWECQVKQOOTN-UHFFFAOYSA-N 257.091 1.254 30 40 CDEB CN(C)C(=NCCOc1ccc(F)cc1F)N(C)C 225451158 DWUNAPCMOXFONL-UHFFFAOYSA-N 271.311 1.823 30 40 CDEB C[C@H](C(N)=O)N(C)Cc1ccc(C#N)cc1Br 97237239 DCXWOSOEKVKSLJ-MRVPVSSYSA-N 296.168 1.626 30 40 CDEB CCS(=O)(=O)C/C(=N/O)c1cccc([N+](=O)[O-])c1 96524458 RRSDYSOHGLMLAV-KHPPLWFESA-N 272.282 1.208 30 40 CDEB C=C(Br)CN(C)[C@@H]1CCC[C@H]1S(C)(=O)=O 252485834 AYWPQRCGKBEFNC-NXEZZACHSA-N 296.230 1.793 30 40 CDEB C#CCn1c(C)c(/C=N/NC(N)=S)c2ccccc21 6043925 KDPYHLWAHAOIFD-CXUHLZMHSA-N 270.361 1.750 30 40 CDEB C=CCN[C@@H](CC(=O)Nc1ccc(F)cc1)C(=O)O 5830726 FKFHGTPYRFBJDT-NSHDSACASA-N 266.272 1.383 30 40 CDEB O=C1CN(c2ccccc2)C(=O)CN1/N=C\c1ccco1 5760649 HGOVUVRORPKWHV-SXGWCWSVSA-N 283.287 1.489 30 40 CDEB N#Cc1c(N)nc2nc(O)[nH]c(=O)c2c1-c1ccccc1 14001440 GUEPOCFEZOOLIR-UHFFFAOYSA-N 279.259 1.145 30 40 CDEB N#Cc1ccccc1OCC(=O)NC(=O)c1cccs1 12853848 KOBGRCRYXGJBBX-UHFFFAOYSA-N 286.312 1.955 30 40 CDEB Cc1cc(C)c(C#N)c(N2CCC[C@@H](C(N)=O)C2)n1 26440499 HFDOKSUVZCEHFV-LLVKDONJSA-N 258.325 1.272 30 40 CDEB N#CCCN1CCN(C(=O)Nc2ccccc2)CC1 72434086 PWEFRYKBPRABGR-UHFFFAOYSA-N 258.325 1.750 30 40 CDEB O=C(/C=C/NCc1ccccc1)C1C(=O)CCCC1=O 100710996 RBDXNTWPOBOMHX-MDZDMXLPSA-N 271.316 1.797 30 40 CDEB N#Cc1ccc(C(=O)N2CCC(CC(N)=O)CC2)cc1 40542581 AADSXMTWNNQKCT-UHFFFAOYSA-N 271.320 1.286 30 40 CDEB COc1ccccc1C(=O)COC(=O)CSCC#N 32810046 YPORAYQHSIDILU-UHFFFAOYSA-N 279.317 1.678 30 40 CDEB C[C@H](O)CN1CCN(Cc2ccc(C#N)cc2F)CC1 69652228 KDWPPRFVKNIGDZ-LBPRGKRZSA-N 277.343 1.196 30 40 CDEB C#CCOC(=O)C[C@@H]1c2ccccc2CCN1C(C)=O 78298936 IZBPBOSVDFKMRB-OAHLLOKOSA-N 271.316 1.699 30 40 CDEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)[N+](C)(C)C 1643834 UQBWDTIESGCUSG-AWEZNQCLSA-N 261.345 1.958 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccc(OCC(C)C)cc1 9232187 VZROAEIXDVLTLF-UHFFFAOYSA-N 276.336 1.962 30 40 CDEB Cc1n[nH]c(N/N=C/c2c[nH]c3ccccc23)nc1=O 18096123 CKMGHRJDEKTUAC-VIZOYTHASA-N 268.280 1.401 30 40 CDEB O=C1CSC(=S)N1/N=C/c1cccc(O)c1 5555271 LIPWJBAOKGQSHS-VZUCSPMQSA-N 252.320 1.586 30 40 CDEB N#Cc1nc(Cc2ccccc2)oc1N1CCOCC1 16742545 FODPANDROBXYDQ-UHFFFAOYSA-N 269.304 1.974 30 40 CDEB N#Cc1ccc(Sc2nnnn2C2CCOCC2)nc1 69586462 WAXFUPKFPIHKPY-UHFFFAOYSA-N 288.336 1.442 30 40 CDEB C[C@H]1OC2=C(CCCC2)C(C#N)(C#N)[C@]1(C#N)C(N)=O 96336641 SOJOPRGAHUGHLQ-OTYXRUKQSA-N 270.292 1.262 30 40 CDEB CCCC/N=C(/NCCCOC)N[C@H](C)COC 71905430 INECBGVEKCADFB-GFCCVEGCSA-N 259.394 1.393 30 40 CDEB C=CCC[C@H](O)CN1CCC(CNC(C)=O)CC1 95966190 WHBAZPBUSNHJPO-AWEZNQCLSA-N 254.374 1.162 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C#N 218383320 NPSRTNPMWNEEAL-MXWKQRLJSA-N 270.741 1.071 30 40 CDEB N#Cc1nccnc1Nc1cnn(-c2ccccn2)c1 96417338 NNFUMMRSUZJJJO-UHFFFAOYSA-N 263.264 1.673 30 40 CDEB N#C[C@@H](N)C(=O)Nc1ccc(Br)cc1 90587030 SUAABKUMYHBBEU-MRVPVSSYSA-N 254.087 1.238 30 40 CDEB C=CCn1cc(C(=O)NCCNC(C)=O)c2ccccc21 62244282 LKYVPCJEZFYPCR-UHFFFAOYSA-N 285.347 1.693 30 40 CDEB C=C(C)CN(CC)C(=O)Cn1cnc2sccc2c1=O 32736624 DZEHNGAYYHNNSQ-UHFFFAOYSA-N 291.376 1.883 30 40 CDEB Cc1c(/N=C/c2ccccc2)c(=O)n(C)c(=O)n1C 339397 VYRZGIBAZXMCHB-OQLLNIDSSA-N 257.293 1.143 30 40 CDEB Cc1ccc(S(=O)(=O)/N=C(\O)N2N=CC[C@H]2C)cc1 5781566 OUUYOZGHNAGYNC-SNVBAGLBSA-N 281.337 1.678 30 40 CDEB in-man Nc1c(/C=N/O)ccc2c1C(=O)c1ccccc1C2=O 4235269 CIKUINXIDFCQLO-REZTVBANSA-N 266.256 1.852 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccccc1C(N)=O 10844275 SCMTXUONLUPEOL-HNNXBMFYSA-N 288.351 1.252 30 40 CDEB Cc1cc(CN(C)S(=O)(=O)c2cccc(C#N)c2)no1 30337773 SRDMBWOWUDHYCJ-UHFFFAOYSA-N 291.332 1.675 30 40 CDEB C=C(C[C@@H]1C[C@@H](C)C(=O)O1)C(=O)C[C@H]1COC(=O)C1=C 2332243321 FJGPZLIEQBFBHO-ADEWGFFLSA-N 278.304 1.573 30 40 CDEB CCOC(=O)/C(=C\Nc1cc(C)n[nH]1)C(=O)C(F)(F)F 100325683 UEQDSRMTSITLIY-ALCCZGGFSA-N 291.229 1.708 30 40 CDEB C=CCOC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1594003 SZXHPUSFYYGCDB-NSHDSACASA-N 265.265 1.300 30 40 CDEB C[C@@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@H]1N(C)C 78895489 PWJOFHXYAWQJAS-CHWSQXEVSA-N 263.385 1.869 30 40 CDEB NC(N)=Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 6535388 RQGDLNJGZAXCQO-UHFFFAOYSA-N 299.290 1.752 30 40 CDEB O=C(N[C@H]1c2ccsc2/C(=N\O)[C@H]1O)C(F)(F)F 104315537 XXPSPOTXMUYWET-PHZCRKQBSA-N 280.227 1.021 30 40 CDEB C=C(C)CNC(=S)N1C[C@H](C(N)=O)Oc2ccccc21 23216915 OECBGACBIGNUCR-GFCCVEGCSA-N 291.376 1.190 30 40 CDEB C=CCNC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 22273694 KZKPBEDCIQDHTR-UHFFFAOYSA-N 296.392 1.372 30 40 CDEB Cn1c(N)c(/N=C\c2ccc(Cl)cc2)c(=O)n(C)c1=O 104194445 MVGWMMWPCGCRKR-APSNUPSMSA-N 292.726 1.070 30 40 CDEB COc1cccc(OC)c1OCC#CCN1CCOCC1 58159027 KVUTUDCRXNSHLU-UHFFFAOYSA-N 291.347 1.418 30 40 CDEB O=C1CCc2cc(S(=O)(=O)/N=C(\O)C3CC3)ccc2N1 48519890 PPLTUUNLWPWAOP-UHFFFAOYSA-N 294.332 1.627 30 40 CDEB COC(=O)COc1nc(C)c2c(c1C#N)CCCC2 13727821 ZBQCXMNKJABPLD-UHFFFAOYSA-N 260.293 1.692 30 40 CDEB Cc1cc(C)n(CC(=O)N2CCCCC2)c(=O)c1C#N 96234370 LMHWDRFLMWOBRZ-UHFFFAOYSA-N 273.336 1.349 30 40 CDEB N#CCOc1ccc(CNC(=O)c2ccc[nH]c2=O)cc1 67928280 ZSCFLBPMSQVERY-UHFFFAOYSA-N 283.287 1.207 30 40 CDEB C=CCn1c(C)nnc1SCC(=O)Nc1nncs1 17024060 VPSLETKZQJQQKO-UHFFFAOYSA-N 296.381 1.355 30 40 CDEB CCC(CC)(CO)NCC(=O)NC1(C#N)CCCCCC1 96424681 OGTNRAJRCLBGIB-UHFFFAOYSA-N 295.427 1.860 30 40 CDEB COc1ccc(CCC(=O)NC[C@@H](C)C#N)cc1OC 71893492 RXTQBKIXIWSYOU-NSHDSACASA-N 276.336 1.912 30 40 CDEB C#CCNC(=O)N1CCOc2cc(N(C)C)ccc21 95461071 MIJDIZWVASGLJB-UHFFFAOYSA-N 259.309 1.294 30 40 CDEB CCOc1cc2c(cc1/C=N\n1cnnc1)OCO2 409102605 YWJMDYQVRMWMJG-WCSRMQSCSA-N 260.253 1.288 30 40 CDEB CN(CC1CCOCC1)c1ccccc1/C(N)=N/O 42783825 SXCWRDPCYNRPGG-UHFFFAOYSA-N 263.341 1.644 30 40 CDEB N#Cc1ccc(C(=O)Cn2cc([N+](=O)[O-])cn2)cc1 48032628 AEBMPOIRBGXNGQ-UHFFFAOYSA-N 256.221 1.546 30 40 CDEB C=CCN1CC[C@]2(CCCN(c3ccc(C)nn3)C2)C1=O 96224112 HRYKXKYIEDZTHD-INIZCTEOSA-N 286.379 1.790 30 40 CDEB c1c(OC[C@@H]2CO2)cc(OC[C@H]2CO2)cc1OC[C@H]1CO1 100499039 BWDQITNIYSXSON-SOUVJXGZSA-N 294.303 1.019 30 40 CDEB CC1(C)C=C(C(N)=O)C(C)(C)N1OC(=O)c1ccco1 141730 ADODTUPQMKSKHK-UHFFFAOYSA-N 278.308 1.636 30 40 CDEB O=CC(C=O)Oc1ccc(I)cc1 100000568 UYOQONYSKPXZHI-UHFFFAOYSA-N 290.056 1.436 30 40 CDEB C=CCOc1ccccc1/C=c1/sc2ncnn2c1=O 2830873 OTUFBSYCMJZTFL-XYOKQWHBSA-N 285.328 1.264 30 40 CDEB CC(C)(C)CC(=O)NCCNc1ncccc1C#N 47252447 YAUMTQAABLGMDA-UHFFFAOYSA-N 260.341 1.918 30 40 CDEB Cc1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)[nH]n1 47555607 SQRRFJLPGXGKRK-UHFFFAOYSA-N 299.334 1.466 30 40 CDEB O=C(O)C[C@@H]1S/C(=N\N=C\c2ccccc2)NC1=O 3061491 QIJOLPVMRAPYPX-PBJWJZLWSA-N 277.305 1.083 30 40 CDEB C=CCNC(=S)Nc1ccc(N2CCN(C)CC2)nc1 55031943 AGEIOVJNSCYVBW-UHFFFAOYSA-N 291.424 1.306 30 40 CDEB CC1(C)CC(=O)C(=C2N[C@@H]3CCCC[C@H]3N2)C(=O)C1 105331002 UTBXIMJXTRQLSU-NXEZZACHSA-N 262.353 1.660 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@H](C)N[C@@H](C)C1 70431004 JBJGOPAEXUMJSZ-RYUDHWBXSA-N 293.392 1.238 30 40 CDEB CC(C)/N=C(/S)N1CCN(c2ncccn2)CC1 8690663 GFVNXHCDNGIQNR-UHFFFAOYSA-N 265.386 1.293 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(O)cc1O 409406016 JGTZDUIPCXDARC-LBLXLQPISA-N 298.298 1.239 30 40 CDEB CCOC[C@H](O)COc1ccc(C#N)cc1Cl 69278854 HTIAJIGUHSIQID-JTQLQIEISA-N 255.701 1.988 30 40 CDEB C#CCNS(=O)(=O)c1c(Cl)cccc1Cl 8225227 QMGMVXNIVPWWPJ-UHFFFAOYSA-N 264.133 1.905 30 40 CDEB CC/N=C(/NCC1CC1)N1CCC(OCC)CC1 83867753 ZEZIOCPZJBERCM-UHFFFAOYSA-N 253.390 1.863 30 40 CDEB CC(C)[C@@H](C#N)N1CCN(CCOC[C@H]2CCCO2)CC1 95400887 VDXUDKALSXYPAL-HZPDHXFCSA-N 295.427 1.348 30 40 CDEB C=CCNC(=O)CNc1ccc(F)c([N+](=O)[O-])c1 9909228 VIXSOBGLCIFLRV-UHFFFAOYSA-N 253.233 1.448 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)C1(C#N)C#N 218343320 CMEVSIBETVSERF-MNOVXSKESA-N 264.281 1.370 30 40 CDEB C=C(C)COc1nn(C)c2ccc(OCC(=O)O)cc12 225771770 SLADCQHHBVLARH-UHFFFAOYSA-N 276.292 1.992 30 40 CDEB Cc1cc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)on1 130407151 UKPZZFOVPUFAGX-UHFFFAOYSA-N 283.287 1.758 30 40 CDEB C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2C(=O)c1ccoc1C 96056521 MTLXFVBVTHPZTH-KBPBESRZSA-N 288.347 1.980 30 40 CDEB C=CCCC[C@H](C)NC(=O)N1CC(NC(=O)NC)C1 252500843 TWIOQAUWRWRIPS-JTQLQIEISA-N 268.361 1.054 30 40 CDEB C=C(CC)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O 390833268 FJYWYXQZPJLYKM-UHFFFAOYSA-N 272.304 1.944 30 40 CDEB N[C@@H]1Cc2ccc(Br)cc2N(O)C1=O 39280943 AAKHAIQDMUELMT-SSDOTTSWSA-N 257.087 1.055 30 40 CDEB CCC[C@H](O)C[C@@H]1C[C@@H]2O[C@H]2C=C[C@H](O)C(C)(C)C(=O)O1 1772591327 SVEGOFXIARNYNN-NDKCEZKHSA-N 298.379 1.564 30 40 CDEB N#CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 12802385 OCMPAQKEPUYRIP-UHFFFAOYSA-N 259.221 1.495 30 40 CDEB N#Cc1cccc(C(=O)N[C@@H]2CCN(c3ccccn3)C2)c1 153086745 HMFUZCNQJQTBBO-OAHLLOKOSA-N 292.342 1.962 30 40 CDEB C=C(C(=O)O)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@H]1O 252507098 XZYBSTWAAUDUQG-RJRPWBDWSA-N 264.321 1.940 30 40 CDEB biogenic,in-vitro COc1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1 20255116 WICJSBXMNSRQKW-UHFFFAOYSA-N 295.302 1.347 30 40 CDEB Nc1ncnc2c1ncn2/C=C/C(=O)c1ccccc1 4748503 GIHVNEQFFRVNTP-VOTSOKGWSA-N 265.276 1.762 30 40 CDEB CC(C)(C)[C@H]1CNC(=O)[C@H]1C(=O)Nc1ccccc1C#N 585149885 XIGVQZXVMREIME-AAEUAGOBSA-N 285.347 1.905 30 40 CDEB N#Cc1ncn(Cc2cccc(C(=O)N3CCCCC3)c2)n1 54915598 SWCKVHINFLRHGU-UHFFFAOYSA-N 295.346 1.824 30 40 CDEB COC(=O)c1cc(C#N)c(N2C[C@H](C)O[C@@H](C)C2)nc1C 20219167 AEVIIKRPBZKPEE-UWVGGRQHSA-N 289.335 1.662 30 40 CDEB CC(=O)N1CCO[C@H]2CCN(Cc3cccc(C#N)c3)C[C@@H]21 108532735 ZGFHRUCGFTYUMC-IRXDYDNUSA-N 299.374 1.380 30 40 CDEB N#Cc1ccccc1NC(=O)c1cnc2sccn2c1=O 4121084 BNPGGDGMYZNDRU-UHFFFAOYSA-N 296.311 1.880 30 40 CDEB Cc1cc(C)n(CCNC(=O)OC(C)(C)C)c(=O)c1C#N 9049317 FNTGWCCBIPCJQC-UHFFFAOYSA-N 291.351 1.862 30 40 CDEB C#CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 22761285 MKXMNCBHFIIHHL-SNVBAGLBSA-N 276.723 1.442 30 40 CDEB CN(C(=O)CSc1n[nH]c(N)n1)C1(C#N)CCCCC1 5473224 SPJAZIGXAJBWRH-UHFFFAOYSA-N 294.384 1.164 30 40 CDEB CC(C)C(=O)N1CCN(Cc2ccccc2C#N)CC1 16391643 IVDABQWGVYZZRW-UHFFFAOYSA-N 271.364 1.858 30 40 CDEB Cc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C)c2O)cc1 16752489 BGEQFXXPUGQODS-UHFFFAOYSA-N 282.299 1.810 30 40 CDEB C[C@H](N)[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 70173715 ZLKAVNWSXMZVKW-WCQYABFASA-N 293.392 1.306 30 40 CDEB O=C1CC(c2ccco2)CC(=O)C1=C1NCCS1 20800968 CUIGVLOMMQDPGF-UHFFFAOYSA-N 263.318 1.843 30 40 CDEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cccs1 32869524 ZSSUQUNHAQWORZ-QMMMGPOBSA-N 290.348 1.190 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C(=O)O 218349946 YWCPAKUHKWWENN-HOSYDEDBSA-N 299.735 1.445 30 40 CDEB C=CCNC(=O)CN1Cc2cccn2-c2ccccc2C1=O 225378621 DYSMDXXNHNDQFP-UHFFFAOYSA-N 295.342 1.735 30 40 CDEB CCO[C@H]1C[C@](O)(CNc2ccc(C#N)nc2)C1(C)C 225592973 DSZIMNDYABIVAC-ZFWWWQNUSA-N 275.352 1.931 30 40 CDEB Cc1ccc(NC(=O)Cn2cnnc2C#N)cc1F 48380890 LLGKDTVZPXKNTD-UHFFFAOYSA-N 259.244 1.236 30 40 CDEB C[C@@H](NC(=O)c1cc(C#N)cn1C)c1cnn(C)c1 81548271 CTQOZWFOUWWVDI-SECBINFHSA-N 257.297 1.121 30 40 CDEB C=CCCC(=O)NC[C@@H]1CCCN1c1ncccn1 618256139 DKSOUQHARJOOJE-LBPRGKRZSA-N 260.341 1.528 30 40 CDEB CCOC(=O)/C(=C/N[C@H](C(=O)O)c1ccccc1)C(C)=O 20219267 UPCXUKHAHUDJKJ-SRXBQZRASA-N 291.303 1.438 30 40 CDEB C=C(C)C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 100746175 IQIHVBWEZDWFGF-VXGBXAGGSA-N 258.321 1.370 30 40 CDEB biogenic C=CCNC(=O)[C@@H](C)Sc1ccc(S(C)(=O)=O)cc1 69741723 ZQKLPHFJDGZHHZ-SNVBAGLBSA-N 299.417 1.873 30 40 CDEB COC[C@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccccc1 103502926 WISXCADVAANQER-JQWIXIFHSA-N 260.293 1.160 30 40 CDEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)n1nnnc1N2 12348985 SLAJSIJEINBUSN-CYBMUJFWSA-N 285.282 1.834 30 40 CDEB C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3)[C@H]1O5 34057874 QUXLQAACGCFFEX-ISWURRPUSA-N 285.343 1.390 30 40 CDEB in-vitro CCOC(=O)N1CCN([C@H]2CCC/C2=N/O)CC1 100986916 GKZWZULLEAQWRI-KBICQTFXSA-N 255.318 1.143 30 40 CDEB CS/C(Cl)=N/C(=O)C(=O)/N=C(\Cl)SC 104215146 YLCIFVGKSQWKAQ-NXZHAISVSA-N 273.166 1.955 30 40 CDEB C=CCOC(=O)N1CCN(C(=O)OCC=C)CC1 2296723 WNLYKWRGIVWBJB-UHFFFAOYSA-N 254.286 1.249 30 40 CDEB C#CCNC(=O)Cn1c(CSC)nc2ccccc21 64002791 SAEDJVXIQDZRBL-UHFFFAOYSA-N 273.361 1.649 30 40 CDEB N#CCN(CC#N)C(=O)c1cc(-c2ccccc2)on1 65625952 CPQPTKCFKYCJAC-UHFFFAOYSA-N 266.260 1.831 30 40 CDEB CCOCCN1CCN(Cc2ccc(C#N)cc2)CC1 69627364 BEOAGBKBWQECSF-UHFFFAOYSA-N 273.380 1.712 30 40 CDEB CC#CC/N=C(/N)N1CCN(c2ccccc2F)CC1 95977413 BATMBLJGCXAXRD-UHFFFAOYSA-N 274.343 1.286 30 40 CDEB CCCc1nnc(/N=C(\O)c2ccc(=O)n(C)c2)s1 32936140 SXYSVOCDKGHSOV-UHFFFAOYSA-N 278.337 1.826 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)C=O 218491502 XYLQBQBCBZLWGN-UTUOFQBUSA-N 267.281 1.045 30 40 CDEB Cc1cc(O)c(C(=O)/C=C2\C(=O)Nc3ccccc32)c(=O)o1 227173693 TXKHITFNYQPKKN-YFHOEESVSA-N 297.266 1.872 30 40 CDEB N#CCSc1nnnn1-c1cccc(Cl)c1 5944300 PLFFJBDNKQECST-UHFFFAOYSA-N 251.702 1.931 30 40 CDEB C[C@H]1CN([C@H](C)C(=O)Nc2cccc(C#N)c2)C[C@@H](C)O1 12595492 ACTAZYQDBWVAMB-FRRDWIJNSA-N 287.363 1.994 30 40 CDEB CN1[C@@H]2CC[C@@H]1CC1(C2)C(C#N)(C#N)C1(C#N)C#N 100205453 ITLZHXBBBAGPSZ-GHMZBOCLSA-N 251.293 1.310 30 40 CDEB CCN/C(S)=N/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1 1928323 YXYSITZHDDLMAS-AWNIVKPZSA-N 298.324 1.538 30 40 CDEB C=CCNC(=O)[C@H](C)OC(=O)c1ccc(C)c(OC)c1 7166833 SSQSXMUIBAYCOF-NSHDSACASA-N 277.320 1.851 30 40 CDEB C=CCNC(=O)c1nn(C)c(C)c1Br 28234178 HGGFWXJXSZBMTI-UHFFFAOYSA-N 258.119 1.407 30 40 CDEB CCN(CCS(=O)(=O)c1ccccc1)C[C@H](C)C#N 65542108 STSRGBAUUGPXNJ-CYBMUJFWSA-N 280.393 1.942 30 40 CDEB C[C@@H]1C[C@H](N(N=O)N(C)C)C(C#N)(C#N)CC1(C#N)C#N 4763787 KNVQLJQXFDRGIO-MNOVXSKESA-N 285.311 1.312 30 40 CDEB Cc1nn(C)c(C)c1/C=C(/C(=O)C(C)C)n1cncn1 4844104 YSJWNKFKLCACKC-MLPAPPSSSA-N 273.340 1.852 30 40 CDEB C=CCN1CC2=C(C1=O)[C@H](c1ccccc1C)NC(=O)N2 7990997 RJNWTUGOCMSAAL-AWEZNQCLSA-N 283.331 1.631 30 40 CDEB C[C@H](OCCC/N=C(/N)N1CCOCC1)c1ccccc1 97001214 QYDBVKRSPDJWAN-AWEZNQCLSA-N 291.395 1.801 30 40 CDEB CC(=O)/C(=C\N(C)C)c1nnnn1-c1ccc(C)cc1 35189721 IRAHAZUKLCBOJU-UKTHLTGXSA-N 271.324 1.462 30 40 CDEB C=C(C(=O)O)[C@@H]1CC2=C(C)C(=O)C[C@H]2[C@@H](C)C[C@H]1O 72320141 XZYBSTWAAUDUQG-LWVJAACMSA-N 264.321 1.940 30 40 CDEB biogenic,in-vitro CCO[C@@H](C)c1noc(CNc2nccnc2C#N)n1 78459166 KGFZPXXWENLILW-QMMMGPOBSA-N 274.284 1.441 30 40 CDEB CNC(=O)[C@H](C#N)Cc1c[nH]c2ccc(OC)cc12 49548988 VBUYMPHJZWQCAA-VIFPVBQESA-N 257.293 1.605 30 40 CDEB CC[C@@H](/C(=N/O)c1ccc(N)cc1)S(=O)(=O)CC 96524599 IZWZTVVHGWWKJE-DLGQCPFBSA-N 270.354 1.660 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccnc1 96055620 XCHAZMARRQBFSC-UONOGXRCSA-N 257.337 1.443 30 40 CDEB C=CCN(CC=C)S(=O)(=O)N1CCCCCC1 65553976 MEJXPASOLQCIEY-UHFFFAOYSA-N 258.387 1.781 30 40 CDEB N#Cc1cc(F)ccc1Cn1cnc(C#N)c1C#N 97050315 CZFSPFUTVYQZCD-UHFFFAOYSA-N 251.224 1.686 30 40 CDEB C#CCNC(=O)[C@@H](C)N[C@@H]1CC(C)(C)OC1(C)C 97100337 QGSGGPCMSGLASP-GHMZBOCLSA-N 252.358 1.060 30 40 CDEB N#C[C@@H]1COCCN1C(=O)[C@@H]1CSc2ccccc21 98016482 BHLYIDBWRRPPLZ-ZYHUDNBSSA-N 274.345 1.627 30 40 CDEB CC(=O)c1cnc(C)c(B2OC(C)(C)C(C)(C)O2)c1 306524998 OYLRZPASWABSIL-UHFFFAOYSA-N 261.130 1.892 30 40 CDEB C=CCNS(=O)(=O)CCCOc1ccc2c(c1)OCO2 13521638 LCFORUXVGVBRSU-UHFFFAOYSA-N 299.348 1.290 30 40 CDEB CCOC(=O)/C(=N/Nc1ccccc1O)C(C)=O 17186131 YBWWYGBBWHVWAC-SDNWHVSQSA-N 250.254 1.312 30 40 CDEB CCC(=O)ON[C@H](CC(=O)O)c1ccc(OC)c(OC)c1 2290625 QRGRJKPKTVJYBB-SNVBAGLBSA-N 297.307 1.677 30 40 CDEB CS(=O)(=O)CCNc1c(F)cc(C#N)cc1F 76064904 MQZOACCPAOQMQI-UHFFFAOYSA-N 260.265 1.293 30 40 CDEB O=C(Nc1cnc2ccccc2c1)ON1C(=O)CCC1=O 100359909 KJEPJGVKBHMXFE-UHFFFAOYSA-N 285.259 1.847 30 40 CDEB C[C@H]1C(C#N)(C#N)[C@H](C)C[C@@H](NN(C)C)C1(C#N)C#N 19168835 HNRKSQOOEKHDGT-GRYCIOLGSA-N 270.340 1.164 30 40 CDEB COc1ccccc1CS(=O)(=O)CCCC#N 125166818 DVAXYWIDBBFHFU-UHFFFAOYSA-N 253.323 1.914 30 40 CDEB Cc1nnc(SCCCC(=O)N(C)C)c(C#N)c1C 187859364 GRBQXAWUVCHGSF-UHFFFAOYSA-N 278.381 1.926 30 40 CDEB CCN1CCN(c2c(N)cc(C#N)n2C(C)C)CC1 225869546 MBFZIANQJLJKON-UHFFFAOYSA-N 261.373 1.665 30 40 CDEB C[C@H]1CCCC[C@@H]1OCC/N=C(\N)N(C)C1CC1 195559302 SIRVNGIIUPYRDL-AAEUAGOBSA-N 253.390 1.991 30 40 CDEB CCN(C)S(=O)(=O)c1ccc(Cl)cc1C#N 96427881 ADZFBPGCUGYPLP-UHFFFAOYSA-N 258.730 1.852 30 40 CDEB NC(=O)c1ccc(S(=O)(=O)OCC(F)(F)F)cc1 48311174 HSCAMRVNKRFDKN-UHFFFAOYSA-N 283.227 1.053 30 40 CDEB Cn1cc(C#N)c(NC(=O)NC[C@@H]2Cc3ccccc3O2)n1 72314263 VIQZZHZXARSKPT-LBPRGKRZSA-N 297.318 1.417 30 40 CDEB N#CCN1CCC(c2nnc(C(F)(F)F)o2)CC1 75165304 XNQWZGPKLRDGIX-UHFFFAOYSA-N 260.219 1.791 30 40 CDEB N#CCSc1ccc2nnc(-c3ccncc3)n2n1 4328168 RKWOBTCSSGRWAP-UHFFFAOYSA-N 268.305 1.802 30 40 CDEB O=c1ccnc(S[C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)[nH]1 5532897 NRCNEDGJAOISFU-BHGNDXCJSA-N 251.311 1.491 30 40 CDEB C#CCN1CCN(C(=O)c2ccccc2OC)CC1 51284058 YKKVRMKCLIYXNO-UHFFFAOYSA-N 258.321 1.086 30 40 CDEB C=CCNC(=O)/C(C#N)=N/Nc1ccccc1C(C)=O 2661602 QBKFOQMEYMVDDG-QGOAFFKASA-N 270.292 1.483 30 40 CDEB CCN1C(=O)[C@@H](C#N)C2(CCCCCC2)[C@H](C#N)C1=O 2601379 VDTXZRGMEYRVSU-VXGBXAGGSA-N 273.336 1.995 30 40 CDEB CC1(C)[C@@H]2CC[C@@]1(C(=O)O)c1nc(C#N)c(C#N)nc12 4137170 KXVFUUFIXANWSE-UOWDBTKRSA-N 268.276 1.460 30 40 CDEB CCOC(=O)N1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1 100986971 ALCHYENEIWGTJQ-OJRMGWQBSA-N 281.356 1.389 30 40 CDEB C=CCNC(=O)CSc1nnc2n1CCCCC2 12784991 SWPFZNIHPGMAPV-UHFFFAOYSA-N 266.370 1.399 30 40 CDEB C=CCN(CC=C)C(=O)CSc1nnc(C)c(O)n1 11667079 OOACXSIYRAOTOP-UHFFFAOYSA-N 280.353 1.178 30 40 CDEB C=CCNC(=O)CCCN(c1ccccc1)S(C)(=O)=O 408624259 GJBUAPZPFGQFJZ-UHFFFAOYSA-N 296.392 1.535 30 40 CDEB C/C(=N\Nc1[nH]c(=O)nnc1C)c1ccc(Cl)cc1 3947142 IWUULZFAKUUACT-VIZOYTHASA-N 277.715 1.963 30 40 CDEB N#Cc1cc([N+](=O)[O-])cn(CC(=O)Nc2ccccc2)c1=O 7534470 RYTKATCQIIZAOX-UHFFFAOYSA-N 298.258 1.267 30 40 CDEB C/N=C(/NCCOc1cccnc1)NCc1ccco1 97212513 SQFHCWSUVYZZPL-UHFFFAOYSA-N 274.324 1.419 30 40 CDEB CN(C[C@H](O)C(F)(F)F)C(=O)c1cccc(C#N)c1 95992852 UWZNWMFHRWSDSA-JTQLQIEISA-N 272.226 1.553 30 40 CDEB C=CCO[C@H](C)C(=O)N[C@@H]1CCc2nc(C)cn2C1 72279048 YEYWXOWUNXVCAZ-VXGBXAGGSA-N 263.341 1.214 30 40 CDEB Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(C#N)CO)cc1 217984990 AWFQMBMWJGCKIG-RYUDHWBXSA-N 251.307 1.043 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)CO 218338539 UJLSAFIAEVIAHP-TUAOUCFPSA-N 285.752 1.353 30 40 CDEB O=C(NO)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 226289642 WHHNPFPOZPAFIW-UHFFFAOYSA-N 265.269 1.704 30 40 CDEB CCc1ccc([C@H]2[C@@H](C=O)[C@H]2S(C)(=O)=O)cc1 225665871 DOMIWJIYVUDXMQ-FRRDWIJNSA-N 252.335 1.575 30 40 CDEB C=CCOC(=O)c1cc(N)ccc1N1CCOCC1 142162229 STRICGZLGIDEGV-UHFFFAOYSA-N 262.309 1.448 30 40 CDEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(O)cc1O 254384782 GMERWZOSRNGTBE-UHFFFAOYSA-N 297.270 1.396 30 40 CDEB CC(C)(C)OC(=O)N[C@H]1CCN(CC#N)C(=O)C1 575447532 URDKVKQENNSWDV-VIFPVBQESA-N 253.302 1.026 30 40 CDEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccc(OC)cc1OC 27553660 NLJHXLPNVPJBSM-GFCCVEGCSA-N 292.379 1.826 30 40 CDEB C=CCNC(=O)C(=O)Nc1cc(C)nc2ccccc12 10327137 HHFSMWZFDGGRPP-UHFFFAOYSA-N 269.304 1.784 30 40 CDEB C=C(C)C(=O)N1C[C@H]2CCN(CCCOC)CC[C@H]2C1 2056224544 USMLWLSKURSMQP-GASCZTMLSA-N 280.412 1.769 30 40 CDEB N#Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1 4263861 DFPVQIVKMRWZDW-UHFFFAOYSA-N 291.266 1.694 30 40 CDEB Cn1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cn1 20606710 BDFGQSUILKULLD-GFCCVEGCSA-N 270.296 1.034 30 40 CDEB C[n+]1c(N)n(/N=C/c2ccccc2)c2ccccc21 348783 ZSNOKNJLHXJZSU-GZTJUZNOSA-O 251.313 1.930 30 40 CDEB N#Cc1cccnc1NCc1nnc2n1CCCCC2 60551682 QHJMKWYCMUDSPS-UHFFFAOYSA-N 268.324 1.883 30 40 CDEB Cc1ccccc1C1[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 1573068 UKKAOSWHCJXLMW-GHMZBOCLSA-N 253.261 1.015 30 40 CDEB N#C[C@H]1C(=N)Nc2nc(N)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1 4945497 MEQXLKOKQIDFIW-RKDXNWHRSA-N 298.281 1.166 30 40 CDEB C[C@@H](C[S@@](C)=O)N(C)Cc1ccc(F)c(C#N)c1 97161709 OEHRGGXUOKAQOY-YPMLDQLKSA-N 268.357 1.896 30 40 CDEB CN(Cc1cccnc1)S(=O)(=O)c1ccccc1C#N 35132915 FPKGTRJYFYJJBI-UHFFFAOYSA-N 287.344 1.774 30 40 CDEB NC(=S)N/N=C1\[C@H]2CCC[C@H]1[C@@]1(O)CCCC[C@H]1C2 100644067 XCCBIVGXAPNROM-JALQEPSKSA-N 281.425 1.917 30 40 CDEB C=CC/N=C(/NC)NC[C@H]1COc2ccccc2O1 95350546 YKKPHSGTVHPXBF-NSHDSACASA-N 261.325 1.177 30 40 CDEB N#Cc1ccc(NC(=O)NCc2cncnc2N)cc1 84383940 LRYNWQXYHSVEDL-UHFFFAOYSA-N 268.280 1.252 30 40 CDEB C=CCn1c(S)nnc1CNC(=O)c1cccs1 6492925 BMUMTHYRKJJLOW-UHFFFAOYSA-N 280.378 1.744 30 40 CDEB C=CCN(C[C@H](O)C(F)(F)F)C[C@@H](O)C(F)(F)F 5725766 SNLYGIQVHQRXCK-KNVOCYPGSA-N 281.196 1.321 30 40 CDEB Cn1nnnc1SCCCNCC#Cc1ccccc1 4993810 HSWJRJXYFSVBJM-UHFFFAOYSA-N 287.392 1.334 30 40 CDEB CCOC(=O)C(=O)c1cnc(/N=C/N(C)C)s1 5979524 WIIOPNWZXFHHIF-WUXMJOGZSA-N 255.299 1.110 30 40 CDEB Cc1nn(CC(=O)Nc2cccc(F)c2)c(N)c1C#N 96461328 SKDBMWMFTCHCJA-UHFFFAOYSA-N 273.271 1.423 30 40 CDEB C[C@@H]1CN(CCC#N)CCN1C[C@H](O)c1ccccc1 69738053 ULCGGJSQEAWCMK-ZBFHGGJFSA-N 273.380 1.640 30 40 CDEB CC(C)CCN(CCC#N)S(=O)(=O)N1CCCCC1 71909462 GZCBMACMPHUAMW-UHFFFAOYSA-N 287.429 1.979 30 40 CDEB N#Cc1nccnc1NC[C@@H]1CC(=O)Nc2ccccc21 75094706 KVNUYWIZKLADIR-JTQLQIEISA-N 279.303 1.886 30 40 CDEB CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)C#N)cc1 218438168 QQFSZSFNKUUEIF-BFHYXJOUSA-N 278.377 1.371 30 40 CDEB COc1ccc(NC(=O)C2(C#N)CC2)cc1C(N)=O 225958943 WVAXADJDNVSBDH-UHFFFAOYSA-N 259.265 1.036 30 40 CDEB COC(=O)[C@@H]1[C@@H](c2ccccc2)CC(=O)N(C)[C@]1(C)C#N 245239805 MJWXFVHRRPFWRM-IVMMDQJWSA-N 286.331 1.704 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1C=O 252514129 BIRPVFBPUHKLMN-ZWKOPEQDSA-N 282.317 1.131 30 40 CDEB COc1ccccc1/C=C/C(O)=N/S(C)(=O)=O 48478829 QIVBUVQCVGGDNS-BQYQJAHWSA-N 255.295 1.625 30 40 CDEB COCCN1CCN(c2nnc(C)c(C)c2C#N)C[C@@H]1C 106773716 ORPUOAIUGHEQAJ-NSHDSACASA-N 289.383 1.122 30 40 CDEB CC1(C)C[C@@H](NCC(=O)N[C@](C)(C#N)C2CC2)C(C)(C)O1 97100388 VYYZICWCFDBAAP-MLGOLLRUSA-N 293.411 1.731 30 40 CDEB N#CC1(C(=O)NC[C@H](O)c2ccsc2)CCCC1 89885431 JCROQJKOIMJCDJ-NSHDSACASA-N 264.350 1.982 30 40 CDEB CC1(C)OB(c2ccc(O)c(C(=O)O)c2)OC1(C)C 206118307 HFYLMDURJRSTHA-UHFFFAOYSA-N 264.086 1.390 30 40 CDEB C=CCNC(=O)c1cc(-n2cnnn2)ccc1Cl 20720453 AAEZBXJQMXXNCS-UHFFFAOYSA-N 263.688 1.232 30 40 CDEB COc1ccc([C@@H](C(C#N)C#N)[C@H]2C(=O)NN=C2C)cc1 105488412 ZNDYAEZXGRMUKI-KBPBESRZSA-N 282.303 1.564 30 40 CDEB O=[N+]([O-])c1cccc(-c2nnc(SCC#CCO)o2)c1 9614817 SYYOZMKLUBPJAT-UHFFFAOYSA-N 291.288 1.733 30 40 CDEB N#CCN1CCN(C(=O)Nc2cccc(C#N)c2)CC1 70141380 YXEQDJVOACPBKD-UHFFFAOYSA-N 269.308 1.231 30 40 CDEB C#CCN(CCn1cncn1)Cc1cccc(C)n1 96441743 PSEYGFLVUBWXEJ-UHFFFAOYSA-N 255.325 1.117 30 40 CDEB COc1ccc([C@@]2(C)NC(=O)N(CCC#N)C2=O)cc1 9515818 BVLBDWQOPVSUHO-CQSZACIVSA-N 273.292 1.376 30 40 CDEB COCCN1CCN(Cc2ccc(C#N)cc2F)C[C@H]1C 69973194 RVEFIGFZZDUHIR-CYBMUJFWSA-N 291.370 1.850 30 40 CDEB CC(=O)Nc1nc(Cn2ccc(C)c(C#N)c2=O)cs1 97377542 JWTMCRJQIOLYFA-UHFFFAOYSA-N 288.332 1.492 30 40 CDEB COC(=O)c1cccc(CNC(=O)c2cc(C#N)cn2C)c1 95411525 VOCYRLRYUJCDJB-UHFFFAOYSA-N 297.314 1.613 30 40 CDEB C=C[C@H](C)NC(=O)C(=O)Nc1ccc(C(C)=O)c(C)c1 95442850 AEHCUERJJVSWGP-JTQLQIEISA-N 274.320 1.827 30 40 CDEB CCOC(=O)c1ccc2c(c1)sc(N)[n+]2CC(=O)OC 61968180 QCDDYTNSJILGGD-UHFFFAOYSA-O 295.340 1.121 30 40 CDEB COCCN1CCN(Cc2ccc(C#N)cc2F)CC1 54187914 MXQSNCMLELWPGO-UHFFFAOYSA-N 277.343 1.461 30 40 CDEB N#Cc1ccc(N2C[C@@H]3CN(C4CC4)C[C@H]3C2)nc1 585383480 HZPLHIQDOLMGGT-STQMWFEESA-N 254.337 1.484 30 40 CDEB CC(C)OCC(=O)N1CCN(c2ccc(C#N)cn2)CC1 65465128 RMBOGSVXUZLBCE-UHFFFAOYSA-N 288.351 1.027 30 40 CDEB CNC(=O)NC(=O)[C@H](C)Sc1nc(C)cc(C)c1C#N 5642717 NVOUUNGGGPMWSF-VIFPVBQESA-N 292.364 1.506 30 40 CDEB C=CCCNC(=S)NC(=O)c1ccc(OC)c(OC)c1 5670835 VNDVHMUKHMLVNW-UHFFFAOYSA-N 294.376 1.884 30 40 CDEB C/C(CC(=O)Nc1cccc([N+](=O)[O-])c1)=N\NC(N)=S 16957737 NDXYKGSNOJSODA-VGOFMYFVSA-N 295.324 1.133 30 40 CDEB CCc1c(OC)cc2c(c1O)C(=O)C=C(OC)C2=O 15204999 KRSHMRFACGPISX-UHFFFAOYSA-N 262.261 1.873 30 40 CDEB C=C(Br)Cn1ccnc1S(C)(=O)=O 76092616 YBVVTADSFHIJJC-UHFFFAOYSA-N 265.132 1.195 30 40 CDEB C#CCOC(=O)[C@@H]1OC(=O)[C@@H](CCCCC)[C@H]1C 4023059 XEZYHXQIKRHOBL-GRYCIOLGSA-N 252.310 1.921 30 40 CDEB biogenic Cc1cnc(N/N=C/c2c(CO)cnc(C)c2O)s1 6523510 SEPXEWXFVXPIJQ-PJQLUOCWSA-N 278.337 1.799 30 40 CDEB C#CCN(CC#CC)C(=O)Nc1cccnc1OC 72304764 KQXLPRCVLYEDKJ-UHFFFAOYSA-N 257.293 1.581 30 40 CDEB O=C(C[C@@H]1CC[C@H]2O[C@H]2C1)O[C@@H]1CC[C@H]2O[C@@H]2C1 100244573 NHJIDZUQMHKGRE-WXCVZDNMSA-N 252.310 1.807 30 40 CDEB N#Cc1c(NC[C@H]2CCCO2)nc2ccccn2c1=N 101634406 LCASWPYHHKFLLH-SNVBAGLBSA-N 269.308 1.276 30 40 CDEB CCn1c(SCC(=O)NCCC#N)nnc1C1CC1 45650080 WVXUOAXXNQQNEY-UHFFFAOYSA-N 279.369 1.297 30 40 CDEB N#Cc1ncn(Cc2nc(-c3ccsc3)no2)n1 12818123 NEUSJOXPPXLRIK-UHFFFAOYSA-N 258.266 1.310 30 40 CDEB CCc1nnc2n1CCN(C(=O)C1(C#N)CCCCC1)C2 69947161 COFODEUKXDWGEP-UHFFFAOYSA-N 287.367 1.657 30 40 CDEB COC(=O)/C=C1\S/C(=N\C(=O)c2ccccc2)NC1=O 13897779 PEZNIDBNBKQAPF-CLFYSBASSA-N 290.300 1.103 30 40 CDEB CCc1ncncc1C(=O)NCCNc1ncccc1C#N 65407479 NZRVMWMFAIGJNV-UHFFFAOYSA-N 296.334 1.148 30 40 CDEB Cc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 409223985 IBNODIRUAYQOIU-UXBRRJIYSA-N 296.326 1.842 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CN(C)Cc1ccco1 7018424 XMZVGZPYQLLNER-AWEZNQCLSA-N 263.341 1.766 30 40 CDEB Cc1cnn(C2CN(CCOc3ccccc3C#N)C2)c1 70040866 CAANTFPISPBZDJ-UHFFFAOYSA-N 282.347 1.999 30 40 CDEB CC(C)[C@H](C#N)N1CCN(CCOC[C@@H]2CCCO2)CC1 95400886 VDXUDKALSXYPAL-HOTGVXAUSA-N 295.427 1.348 30 40 CDEB O=c1[nH]ncc(N/N=C\c2ccc(O)cc2O)c1Cl 95663282 FEYWOMLXNOVYFL-PQMHYQBVSA-N 280.671 1.281 30 40 CDEB C/N=C1\S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1C 408904576 LQOZIDICJPJDQR-IEMYJEBPSA-N 293.304 1.832 30 40 CDEB O=C(O)C/N=C1/NC(=O)/C(=C/c2ccc(O)cc2)S1 28294955 NPTIXBDYKYEFDM-UITAMQMPSA-N 278.289 1.037 30 40 CDEB COC[C@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218397237 FGYVMJAPKNTLHT-FRRDWIJNSA-N 283.324 1.492 30 40 CDEB C=CCNC(=O)c1cc(C)nc(C2CCN(C)CC2)n1 72369303 GPLPHYVDLVZAOE-UHFFFAOYSA-N 274.368 1.510 30 40 CDEB O=[N+]([O-])c1cc(Br)cc(/C=N/O)c1O 375081 NRWGLTGCPHYWGW-YCRREMRBSA-N 261.031 1.871 30 40 CDEB Cc1cnn(C[C@H]2CN(c3cc(C#N)ccn3)CCO2)c1 283783437 QTVAYNRYXDFLJE-CQSZACIVSA-N 283.335 1.364 30 40 CDEB OC1=NCCN(C/C(O)=N/c2ccc(F)cc2F)C1 82108628 XQXUGFFUAPQIKC-UHFFFAOYSA-N 269.251 1.825 30 40 CDEB CN(C)CC(CN(C)C)C(=O)/C=C\c1ccc(O)cc1 17131246 QOUBEALVRUOYCO-YFHOEESVSA-N 276.380 1.714 30 40 CDEB C#CCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 21903193 UBVPEEMPLUVUTK-UHFFFAOYSA-N 286.375 1.853 30 40 CDEB COC(=O)c1cccc(/C=N/NC(=N)SC)c1O 3065500 CZRYMEIHBNVYCX-AWNIVKPZSA-N 267.310 1.400 30 40 CDEB N#Cc1cccc(C(=O)NC[C@@]2(O)C=CCCC2)c1 606440330 DEQGTEPYCCRRPV-OAHLLOKOSA-N 256.305 1.759 30 40 CDEB O=C(COc1ccc2ccccc2c1)ON1C(=O)CCC1=O 155706 CUSRGDOKYSVDPX-UHFFFAOYSA-N 299.282 1.826 30 40 CDEB CC(=O)C(=NNc1ccc([N+](=O)[O-])cc1C)C(C)=O 4394098 FCLNNYNOXAHACE-UHFFFAOYSA-N 263.253 1.849 30 40 CDEB COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)(C)S 4809333 BAYIPFOZUWVTEH-GFCCVEGCSA-N 281.377 1.595 30 40 CDEB C[C@]1(Br)C(=O)C(O)=C(Br)C1=O 8628633 BUYSTELDGVTLKG-ZCFIWIBFSA-N 283.903 1.456 30 40 CDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(CCN1CCCCC1)CCO2 107720892 VCJQRUJUSISBEZ-BRWVUGGUSA-N 294.439 1.907 30 40 CDEB C=CCNC(=O)COC(=O)/C=C/c1cccs1 3298003 DVAOGMZTYLVSDG-AATRIKPKSA-N 251.307 1.607 30 40 CDEB O=[N+]([O-])c1ccc(S(=O)(=O)/N=C2\CCCCO2)cc1 104052930 NNYOCYXJLZGUHP-VAWYXSNFSA-N 284.293 1.883 30 40 CDEB Cc1nn(Cc2ccc(C#N)cc2F)c(=O)c(C#N)c1C 29889614 OZCKQASINKDMQO-UHFFFAOYSA-N 282.278 1.791 30 40 CDEB CCNC(=NCCc1cccc([N+](=O)[O-])c1)NCC 97230027 MPTKIHXGRUEAEI-UHFFFAOYSA-N 264.329 1.712 30 40 CDEB N#Cc1ccc(CNC(=O)Cc2ccc[nH]2)c(F)c1 89573449 BAFMEGWXUVJEIK-UHFFFAOYSA-N 257.268 1.884 30 40 CDEB N#CCN(C1CC1)[C@H]1CCN(CC(F)(F)F)C1=O 78921949 USPGDRVRYLWSJK-VIFPVBQESA-N 261.247 1.138 30 40 CDEB NC(=S)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1 33281748 MKLVOOKVFCHNCG-WCIBSUBMSA-N 258.690 1.415 30 40 CDEB C[C@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 226628003 FPUULHKIPZJLDQ-DLTLXFJOSA-N 294.310 1.781 30 40 CDEB CC(=O)N1CC[C@@H](NCc2cccc(C#N)c2)[C@@H](C)C1 89937553 VWXOOWFRPJGELB-BLLLJJGKSA-N 271.364 1.905 30 40 CDEB N#Cc1nc(OC2COC2)ccc1Br 225736128 LMYXOTJWQFZMEQ-UHFFFAOYSA-N 255.071 1.493 30 40 CDEB Cc1cccc(S(=O)(=O)NC[C@@H]2CCCNC2)c1C#N 195555199 LLHBYSXRTMRKSU-GFCCVEGCSA-N 293.392 1.145 30 40 CDEB CC[C@H](/C(=N/O)c1ccc(C)cc1)S(C)(=O)=O 96524568 GPURTYDGPWAFIT-GXZRWPEMSA-N 255.339 1.997 30 40 CDEB C=CCNc1nn(-c2ccc(OCC)cc2)nc1C(=O)O 256047271 LNZHRYSQTXBGHU-UHFFFAOYSA-N 288.307 1.962 30 40 CDEB CC1CCN(/C(N)=N/Cc2ccnc(N(C)C)c2)CC1 252490224 KMPMBNKEISVEGC-UHFFFAOYSA-N 275.400 1.694 30 40 CDEB CN[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 53203056 FKBKZIWQGVGLHY-AWEZNQCLSA-N 293.392 1.072 30 40 CDEB COc1ccc(C#N)cc1CSc1n[nH]c(=O)n1C 89740999 QWOLQIPAOPGOAH-UHFFFAOYSA-N 276.321 1.281 30 40 CDEB C=CC[C@]1([C@H](C)CCC)C(=O)NC(=S)N(C)C1=O 5560799 UGYQKRNDEUWFCM-RNCFNFMXSA-N 268.382 1.858 30 40 CDEB C=CCNC[C@H](O)COc1ccc(C(=O)CC)cc1 16739485 FQJQFPWFPBALIP-ZDUSSCGKSA-N 263.337 1.795 30 40 CDEB N#CC1(C#N)CO[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3 100089762 LRYUMHXJZJBSIH-TVYUQYBPSA-N 256.265 1.454 30 40 CDEB N#Cc1ccc(F)cc1Cn1cnc2cnccc2c1=O 97103477 KVIRFJCOJPCPCS-UHFFFAOYSA-N 280.262 1.851 30 40 CDEB Cc1cc(=O)oc2cc(OCC(=O)O[C@H](C)C#N)ccc12 7744141 ZAMYWFGTWWXTML-SNVBAGLBSA-N 287.271 1.936 30 40 CDEB CN(CC#N)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 97114280 KXZIMVLNNCHFGN-UHFFFAOYSA-N 280.349 1.544 30 40 CDEB O=C1C=C(N2CCC(C(=O)O)CC2)C(=O)c2ccccc21 1407052 YERXUXFPAAUNAA-UHFFFAOYSA-N 285.299 1.746 30 40 CDEB C[C@@H](NC(=O)C1(C#N)CCCCC1)C(=O)N(C)C 44386981 RJUCWHFRIOHTBY-SNVBAGLBSA-N 251.330 1.053 30 40 CDEB C(=N/n1cnnc1)\c1ccc(N2CCOCC2)s1 3230260 DFOLIZKNAOSKGK-VGOFMYFVSA-N 263.326 1.058 30 40 CDEB CN(CC(=O)NCCC#N)Cc1cccc(Cl)c1 48274068 VOAJBRGIPJPVTR-UHFFFAOYSA-N 265.744 1.802 30 40 CDEB CC[C@@](C)(C#CCN1CCN(C)CC1)O[C@H]1CCCCO1 19361523 YCCZWIDPYFAPKR-IRXDYDNUSA-N 294.439 1.949 30 40 CDEB C[C@@H](C#N)CN(C)C(=O)CNC(=O)NC1CCCCC1 49424590 ICJQPTVHVOUSBI-NSHDSACASA-N 280.372 1.236 30 40 CDEB CCOC(=O)/C(=N/Nc1ccc(C(C)=O)cc1)C(C)=O 4468908 HMFJUXQTBUNHJZ-DTQAZKPQSA-N 276.292 1.809 30 40 CDEB C/C(=N\NS(=O)(=O)c1ccccc1)c1cccnc1 5895878 BUHTWCNHOCXUJP-RVDMUPIBSA-N 275.333 1.784 30 40 CDEB Cc1cc(C)nc(/N=C(/N)NCc2cccs2)n1 19899355 ULXMNLBQOICQGG-UHFFFAOYSA-N 261.354 1.891 30 40 CDEB CCOC(=O)c1cnc2c(C#N)c(C)nn2c1COC 409125438 AINXVMDCNCWTRQ-UHFFFAOYSA-N 274.280 1.233 30 40 CDEB C=CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)CC 185937793 OIRVPLOBZVVCDT-LLVKDONJSA-N 259.371 1.726 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)C[C@@H](C)c1ccccc1OC 78411077 KRBRDHHQWUYVAG-ZYHUDNBSSA-N 274.320 1.644 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)COC 225657070 PPLHRBSQRBWXEU-HZSPNIEDSA-N 297.351 1.883 30 40 CDEB N#CCNS(=O)(=O)c1cccc(Cl)c1Cl 192728547 AYWZRXDGASOBDN-UHFFFAOYSA-N 265.121 1.795 30 40 CDEB CC1(C)OB(c2ccncc2OC2CC2)OC1(C)C 198023845 PKGSRLPZKVYNAD-UHFFFAOYSA-N 261.130 1.922 30 40 CDEB C[C@@H](/C(=N/O)c1cccc(Cl)c1)S(C)(=O)=O 96524475 LMZZZLISYYJRCD-PCWSUNNMSA-N 261.730 1.951 30 40 CDEB C=CCNC(=O)c1nccnc1C[C@H]1CCCN(C)C1 257241009 HWGUPGWWZXONRL-GFCCVEGCSA-N 274.368 1.277 30 40 CDEB COc1ccccc1-n1nc(C#N)c(N2CCCC2)n1 256046648 HHLRESOOLKKULX-UHFFFAOYSA-N 269.308 1.748 30 40 CDEB CCN(C(=O)ON1CCOCC1=O)c1ccccc1 584578797 CKYIRPLYQXXRRD-UHFFFAOYSA-N 264.281 1.423 30 40 CDEB CCn1nnnc1/N=C(\O)c1ccc([N+](=O)[O-])cc1 514941 WLBOLZCEJRKGSQ-UHFFFAOYSA-N 262.229 1.238 30 40 CDEB COc1cccc(/C=N/n2cnnc2)c1O[C@H](C)C(=O)O 559062 PRNRXZPOMKKHNH-JPEBENEDSA-N 290.279 1.021 30 40 CDEB CC1(C)OB(c2cccc(-n3ccnn3)c2)OC1(C)C 206430513 OOMGYXFHCLREDH-UHFFFAOYSA-N 271.129 1.567 30 40 CDEB COc1ccc(C(=O)N(CC#N)CC#N)c(OC)c1 29899 AFCAWRTVNIPQBH-UHFFFAOYSA-N 259.265 1.193 30 40 CDEB COC1(OC)N=C(N)[C@@]2(C#N)CC(C)=CC[C@]12C#N 20458877 CWHQUUMKHIDKPJ-NWDGAFQWSA-N 260.297 1.064 30 40 CDEB N#Cc1c(F)cccc1N1CCC(N2CCNC2=O)CC1 52486899 MQBBPJZQBUIYJQ-UHFFFAOYSA-N 288.326 1.691 30 40 CDEB CC1=C[C@@]2(OC=C(C3CCC(C=O)CC3)C2=O)OC1=O 3919238 NQSKLGFKNUGTFE-QKFMDRJYSA-N 276.288 1.674 30 40 CDEB N#Cc1cnn2c(O)cc(CSC3=NCCS3)nc12 42126460 CUNKDNLPMQOBSM-UHFFFAOYSA-N 291.361 1.643 30 40 CDEB CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)C)cc1 6604218 TZRKQWCTEMXXAM-AWEZNQCLSA-N 273.336 1.970 30 40 CDEB Cc1ccc(CN(CC(=O)NCCC#N)C2CC2)cc1 27594936 CXAWGLLKXRKWCB-UHFFFAOYSA-N 271.364 1.989 30 40 CDEB COC(=O)[C@H]1C(=S)Nc2ccccc2O/C1=N/C=O 100955348 BRLHTNRDKSBCJV-YPJZTRPGSA-N 278.289 1.162 30 40 CDEB O=C1C(=CNc2ncccn2)C(=O)c2ccccc21 2582101 FUUUFOQIWKTTKC-UHFFFAOYSA-N 251.245 1.852 30 40 CDEB Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1 18093512 XMPVELWXKYOMCN-UHFFFAOYSA-N 255.277 1.867 30 40 CDEB COc1cc(C(C)=O)ccc1OCC(=O)O[C@H](C)C#N 6163191 QYRFZWONOGTBGO-SECBINFHSA-N 277.276 1.732 30 40 CDEB C=CCNC(=O)N[C@@H](c1nc(-c2nc[nH]n2)no1)C(C)C 95433484 WZOCDPNISABZTR-MRVPVSSYSA-N 291.315 1.037 30 40 CDEB CC[C@H](c1ccc(F)cc1F)N1CCN(/C(N)=N/C)CC1 95975401 GZQPGJKTUJNADD-CQSZACIVSA-N 296.365 1.978 30 40 CDEB C=CCOc1ccc(CN[C@H]2CCCNC2=O)cc1OC 89429212 JRCAXRIOLIMLJA-ZDUSSCGKSA-N 290.363 1.628 30 40 CDEB C=CCn1c(-c2ccc(O)cc2)nn(CO)c1=S 27532673 PWBLXVXUHUNRCV-UHFFFAOYSA-N 263.322 1.922 30 40 CDEB C=CCNC(=O)CN1CCC[C@@H]1COc1ccccc1 79090873 USEANUHKUWRYJR-CQSZACIVSA-N 274.364 1.832 30 40 CDEB C=C(C)COCCNC(=O)N1CCO[C@@](C)(CC)C1 188207983 YWMDUFCDANAFNY-AWEZNQCLSA-N 270.373 1.790 30 40 CDEB COC(=O)/C(C(C)=O)=C(\C=C\C=C\N(C)C)N(C)C 49581155 QIZSJBGQZUQFGB-WDQBXNQQSA-N 266.341 1.196 30 40 CDEB C/N=C(/NCCOC)N1CC[C@@H](c2ccc(OC)cc2)C1 97212842 ZDLZXLVNLJJNOT-CQSZACIVSA-N 291.395 1.706 30 40 CDEB CCc1occc1/C(O)=N/C[C@H]1CCCCN1CCO 331297648 DAVUNWVPEQJBGD-GFCCVEGCSA-N 280.368 1.993 30 40 CDEB CO[C@@H]1CCOC2(C1)CN(C(=O)c1cccc(C#N)c1)C2 575402913 FIJRTLIHVKWVAU-CQSZACIVSA-N 286.331 1.578 30 40 CDEB C/N=C(/NC)NCCCCN1C[C@H](C)C[C@@H](C)C1 69418654 YFGCCTOMJOITNO-CHWSQXEVSA-N 254.422 1.539 30 40 CDEB C=CCOC(F)(F)C(F)(F)S(=O)(=O)OCC 16125600 MJSJKAMIPVBLHE-UHFFFAOYSA-N 266.212 1.741 30 40 CDEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccco1 169314154 SARXGHBVLRRBLS-MNPVKDIXSA-N 270.288 1.811 30 40 CDEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1ncccn1 100835022 QIBMFKMQGNFMMK-NTMALXAHSA-N 267.244 1.574 30 40 CDEB CCNC1=NNC(=C2C=CC(=NC(C)=O)C=C2)CS1 9614074 IHIWXPGPQDHEMQ-UHFFFAOYSA-N 276.365 1.571 30 40 CDEB C#CCNC(=O)c1ccnc(O[C@H]2CCSC2)c1 252498316 QYGFLCZLTPOZRJ-NSHDSACASA-N 262.334 1.329 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCc1ccsc1 13724056 RXTSSEZSKOLITK-UHFFFAOYSA-N 285.328 1.875 30 40 CDEB CC(=O)Nc1cccc(-n2cnnc2SCC#N)c1 32778409 XJRPVRUFQOJKKV-UHFFFAOYSA-N 273.321 1.841 30 40 CDEB C/C(=N\N=c1\ccc([N+](=O)[O-])c[nH]1)c1ccccn1 4945866 SWOMVYFEOHILAE-OQLLNIDSSA-N 257.253 1.643 30 40 CDEB CO[C@]12C=C[C@H]3C1[C@@H](C=C2)C(C#N)(C#N)C3(C#N)C#N 101045250 RSCUMOIQLPYBJG-WPGJDHDJSA-N 262.272 1.441 30 40 CDEB C=CCOC(=O)c1cnc2nc(-c3ccncc3)nn2c1C 9926685 UZANAWJRIRGOJD-UHFFFAOYSA-N 295.302 1.838 30 40 CDEB CN(CC#N)C(=O)c1cncc(Br)c1 45049258 XNQVZQSSTQBBNJ-UHFFFAOYSA-N 254.087 1.440 30 40 CDEB C[C@H]1Cc2ccccc2N1CCC(=O)N(CC#N)CC#N 58414755 NWUQQQKXKUFXGN-ZDUSSCGKSA-N 282.347 1.703 30 40 CDEB N#Cc1ncn(CC(=O)c2c[nH]c3ccccc23)n1 12880450 AISVQJUXLCUQHY-UHFFFAOYSA-N 251.249 1.514 30 40 CDEB C[C@@]1(O)CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 97145383 DGKWYPFQQCYSAW-CYBMUJFWSA-N 261.281 1.818 30 40 CDEB N#Cc1cccc(NC(=O)CSc2nccc(=O)[nH]2)c1 15379053 SKUHWLADXINTST-UHFFFAOYSA-N 286.316 1.372 30 40 CDEB C#CCN1CCC(C(=O)NC2CCSCC2)CC1 95393560 XCQOSMNOJRENJO-UHFFFAOYSA-N 266.410 1.343 30 40 CDEB O=C1C[C@@H](N2CCOCC2)C=C1Nc1ccccc1 19857158 LDQSFPLFDIHFQP-ZDUSSCGKSA-N 258.321 1.656 30 40 CDEB Cn1cc(C#N)cc1C(=O)N[C@H]1c2ccccc2C[C@H]1O 81747594 LPBGSAHAICDARK-CABCVRRESA-N 281.315 1.285 30 40 CDEB Cc1cc(N2CCN(c3ccc(C#N)cn3)CC2)nc(C)n1 71821678 IQGYZPZZEOQBJZ-UHFFFAOYSA-N 294.362 1.687 30 40 CDEB N#Cc1c[nH]c(C(=O)/N=c2\[nH]ncn2-c2ccccc2)c1 95988449 KBNOIEVHJNBUKC-UHFFFAOYSA-N 278.275 1.141 30 40 CDEB CC[C@@H](c1ccc(F)cc1F)N1CCN(/C(N)=N/C)CC1 95975400 GZQPGJKTUJNADD-AWEZNQCLSA-N 296.365 1.978 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1cccc(F)c1 218584760 QUFHTXMXTIAHLC-GRYCIOLGSA-N 253.298 1.866 30 40 CDEB O=C(NCC#CCN1CCOCC1)c1cccc(Cl)c1 75164841 NGZMJERNYGQIMB-UHFFFAOYSA-N 292.766 1.405 30 40 CDEB N#CCCN(CCC#N)C(=O)CC1(O)CCCCC1 73030550 KGSFDJLLLMCPPY-UHFFFAOYSA-N 263.341 1.728 30 40 CDEB CC[C@@H](C)n1c(C#N)cc(N)c1N1CCN(C)CC1 225869034 POJKNBVFERUVPJ-LLVKDONJSA-N 261.373 1.665 30 40 CDEB O=C(NO)c1ccc(Br)cc1[N+](=O)[O-] 226290374 JUFMKGVNDVJPKZ-UHFFFAOYSA-N 261.031 1.476 30 40 CDEB COC(=O)[C@H]1C[C@H]1C(=O)N[C@@]1(C#N)CCC[C@@H](C)C1 96408480 ZPOVTACKNBFZPJ-PUHVVEEASA-N 264.325 1.384 30 40 CDEB N#C[C@H]1COCCN1C(=O)c1c(F)c(F)cc(F)c1F 98019168 UKXGMMLOOLZCOB-LURJTMIESA-N 288.200 1.608 30 40 CDEB Cc1cc(C)n(CC(=O)Nc2ccccc2)c(=O)c1C#N 127055 MGNYCIXEXMDBOX-UHFFFAOYSA-N 281.315 1.976 30 40 CDEB O=C1OCCN1/N=C/C=C\c1ccc([N+](=O)[O-])o1 17313394 VVCKHODQOZBLBQ-HLIKZBIASA-N 251.198 1.639 30 40 CDEB N#CCC(=O)N1N=C2CCCC[C@@H]2[C@]1(O)C(F)(F)F 5008204 WBVQGOPHIMCBSN-XVKPBYJWSA-N 275.230 1.539 30 40 CDEB COc1nc(N)c(C#N)c(-c2cccc([N+](=O)[O-])c2)c1C#N 19973719 SHDFGQAUEGYXIO-UHFFFAOYSA-N 295.258 1.991 30 40 CDEB O=C(C/N=C/c1ccccc1O)NCc1ccccn1 1590418 QPPYIRLDYYULOT-CXUHLZMHSA-N 269.304 1.523 30 40 CDEB Cn1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cn1 20606697 XCEFLBPRHKSZHR-CYBMUJFWSA-N 298.350 1.670 30 40 CDEB Cc1c(NCCNC(=O)N(C)C)cc(C#N)cc1[N+](=O)[O-] 97081330 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PSZHHBWGBOBCLF-UHFFFAOYSA-N 295.360 1.305 30 40 CDEB C=CCN(CC=C)CC(=O)NCC#Cc1ccccc1 95959774 GVAARRSDFJYPTQ-UHFFFAOYSA-N 268.360 1.828 30 40 CDEB CN(CCNC(=O)COc1ccc(CC#N)cc1)C1CC1 95955536 BWZIKHXRPGBLMT-UHFFFAOYSA-N 287.363 1.342 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc(OC)cc2OC)C1=O 409135309 UHYZZUOYWLEGMB-XYOKQWHBSA-N 288.303 1.783 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C#N)CO 225632944 WVSXHUFUQSFFFC-RWMBFGLXSA-N 265.334 1.089 30 40 CDEB Cc1ccc(C=NN=c2[nH]ncn2N=Cc2ccc(C)o2)o1 585163040 KFDHIMVQJOYILW-UHFFFAOYSA-N 298.306 1.831 30 40 CDEB CCCN(CC#N)CC(=O)NC(=O)NCc1ccccc1 58289940 CXNKNKDHIQSDNR-UHFFFAOYSA-N 288.351 1.248 30 40 CDEB Cc1cc(S(=O)(=O)Nc2nn(C)cc2C#N)sc1C 91018842 YPJNQLCLTGFQPC-UHFFFAOYSA-N 296.377 1.771 30 40 CDEB CCC[C@@H](C)C(=O)[C@@H](C#N)C(=O)N1CCSCC1 101373374 QWVQDOCYNLXZOV-GHMZBOCLSA-N 268.382 1.707 30 40 CDEB N#Cc1ccc(CNc2ncccc2S(N)(=O)=O)cc1 96459005 PQNKYVVVSNCMPB-UHFFFAOYSA-N 288.332 1.213 30 40 CDEB CCOc1cccc(/C(O)=N/c2nnnn2CC)c1 514966 FNLWWQCPNULFPV-UHFFFAOYSA-N 261.285 1.728 30 40 CDEB C=CCN(C)C(=O)N[C@@H]1CCCC[C@H]1C(=O)NC 155530922 DQXIYBXUTVFUKQ-GHMZBOCLSA-N 253.346 1.119 30 40 CDEB CC[C@@](C)(C#N)NC(=O)c1ccc2c(c1)OCCO2 40357487 WRBJYPFBKPVNDC-AWEZNQCLSA-N 260.293 1.880 30 40 CDEB COc1cc(NN=C(C#N)C#N)cc(OC)c1OC 1698069 SZLZINHKPROFHT-UHFFFAOYSA-N 260.253 1.527 30 40 CDEB O=C(ONC(=O)c1csnn1)c1ccc(Cl)cc1 1387631 ZQUPKHOXPHKBJN-UHFFFAOYSA-N 283.696 1.693 30 40 CDEB C=CCNC(=O)[C@@H]1[C@H]2C(=O)Nc3ccccc3C(=O)[C@]12C 100229476 NWQSVMVTFDEKSY-MQIPJXDCSA-N 284.315 1.376 30 40 CDEB CC(C)NC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1 3283687 IXPZMZDBFLNUGC-KPKJPENVSA-N 266.326 1.801 30 40 CDEB N#Cc1c(CN(CCO)C2CC2)cn2ccccc12 48065448 QMUJPPFHHQLPNP-UHFFFAOYSA-N 255.321 1.768 30 40 CDEB C#CCNC(SC)=C1C(=O)c2ccccc2C1=O 100937253 WTLLQIQNKKMBBV-UHFFFAOYSA-N 257.314 1.863 30 40 CDEB N#Cc1ccccc1N1CCN(CCC(=O)O)CC1 35687081 WHQGYAGUPYGNCH-UHFFFAOYSA-N 259.309 1.155 30 40 CDEB CCCCCCCCNC(=O)C(=O)NC[C@H]1CCCO1 100992866 BMTUGBAMWWNRAU-CYBMUJFWSA-N 284.400 1.758 30 40 CDEB N#Cc1ccnc(N2CCN(C(=O)C[C@@H]3C=CCC3)CC2)c1 13007725 BCMMWAHJTPQTKF-CQSZACIVSA-N 296.374 1.958 30 40 CDEB N#Cc1ccc(OCC(=O)N2CCC(C(=O)O)CC2)cc1 13167166 RUSUSCUKIYXJCU-UHFFFAOYSA-N 288.303 1.260 30 40 CDEB O=C1C2CC[N+]([O-])(CC2)[C@]12O[C@@H]2c1ccccc1F 4085385 ISGHILQMXBEYGV-SLDILUJMSA-N 263.268 1.901 30 40 CDEB CN1CCN(c2oc(-c3ccccc3)nc2C#N)CC1 4193144 PLZZIALDQSQLNE-UHFFFAOYSA-N 268.320 1.965 30 40 CDEB C#CCNC(=O)N(C)[C@H](C)Cc1ccccc1OC 80620625 SVLKHCNDIMUUHZ-GFCCVEGCSA-N 260.337 1.901 30 40 CDEB C[C@H](C#N)OC(=O)CCn1c(=O)oc2ccccc21 7621994 WXQOEGBETNITQP-SECBINFHSA-N 260.249 1.440 30 40 CDEB CN(C)C[C@H]1CN(c2cccc(F)c2C#N)CCO1 69709457 YVWGPFLDFDDQCD-NSHDSACASA-N 263.316 1.464 30 40 CDEB CC(C)N/C(=N\C#N)SCC(=O)NC(C)(C)C 18113519 LQHUYUIGECBADV-UHFFFAOYSA-N 256.375 1.469 30 40 CDEB C[C@@H](C[S@@](C)=O)N(C)Cc1cc(C#N)ccc1F 97109151 UVJRRNIYVFHHJI-YPMLDQLKSA-N 268.357 1.896 30 40 CDEB CCNC(=NC[C@@H]1COC2(CCCCC2)O1)NCC 195550225 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CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@]1(O)CO 31155843 YMOQABSTCGJNMC-QHSBEEBCSA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 229800511 FJEUWOQZWLATLC-NDBYEHHHSA-N 266.256 1.001 30 40 CDEB COc1ccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC 313102 OBWSRZDDLUPYPP-AWEZNQCLSA-N 290.319 1.921 30 40 CDEB C=CCN/C(S)=N/N=C\c1ccc(O)c(OC)c1 55406105 JNUGFAUTMAHAIG-ZSOIEALJSA-N 265.338 1.796 30 40 CDEB Cc1nc(CN2CCC[C@H](N[C@H](C)CC#N)C2)no1 106662177 INQVAVSBEKHBOJ-PWSUYJOCSA-N 263.345 1.234 30 40 CDEB Cn1c(Nc2ccc3c(c2)CCC3)c(C#N)c(=O)n(C)c1=O 12564600 DNWIKAGDLTYODA-UHFFFAOYSA-N 296.330 1.188 30 40 CDEB Cn1cc(C[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)cn1 107149269 HQQGKUGFXBWPEJ-ZIAGYGMSSA-N 271.368 1.728 30 40 CDEB COc1ccc(C)cc1-n1nnnc1SCCC#N 36799729 PMMUDEFIOYEIJD-UHFFFAOYSA-N 275.337 1.985 30 40 CDEB Oc1ccc(/C=N/N=C(\S)NC[C@@H]2CCCO2)cc1 8829677 CXEHDZAFQYXADW-AAWHYMEISA-N 279.365 1.781 30 40 CDEB C[C@@H]1CN/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1 3885677 LMYFRCQGICGKPW-SECBINFHSA-N 299.421 1.649 30 40 CDEB N/C(=N\OC(=O)Cc1cccs1)c1ccncc1 4889181 AKTQVMCSNQZLPB-UHFFFAOYSA-N 261.306 1.549 30 40 CDEB N#Cc1ccc(N2CCC(n3ccnn3)CC2)nc1 95456963 GRFYYMNHYDPZPR-UHFFFAOYSA-N 254.297 1.386 30 40 CDEB COC[C@@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O 218397159 FGYVMJAPKNTLHT-AGIUHOORSA-N 283.324 1.492 30 40 CDEB CCOCCOc1c(N)cc(C#N)n1C[C@@H]1CCCO1 225876488 NMLRBLSHPZDEDW-LBPRGKRZSA-N 279.340 1.536 30 40 CDEB CCCNC(=O)c1noc(-c2ccc(C#N)cc2)n1 96125505 XYISKVUWZKZOTC-UHFFFAOYSA-N 256.265 1.748 30 40 CDEB Cc1cn2nc(B3OC(C)(C)C(C)(C)O3)cc(C)c2n1 725326767 UCBLAGDTLLXGNA-UHFFFAOYSA-N 273.145 1.645 30 40 CDEB C=C1C(=O)N2c3ccccc3C(C)(C)[C@@]2(S)C(=O)N1C 5497111 JALVYQJDUCJTQG-HNNXBMFYSA-N 288.372 1.923 30 40 CDEB CC(=O)/N=C1\NC(=O)/C(=C\c2ccccc2Cl)N1C 5851603 QFCCHNZINWRSPJ-YRNVUSSQSA-N 277.711 1.645 30 40 CDEB C=CCn1c(=S)sc2c(=O)n(C[C@@H](O)CC)cnc21 156294845 SKJKOUANKQALEJ-QMMMGPOBSA-N 297.405 1.946 30 40 CDEB CCC[C@@H]1C[C@@](C)(/C(C)=N\NC(N)=S)OC1=O 13152419 XDJBIMVYDYECDX-ZCCXGGGGSA-N 257.359 1.317 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1cc(C)n(-c2ccc(C)cc2)n1 101989290 JBRZHKUSGRNMGN-CYBMUJFWSA-N 296.330 1.558 30 40 CDEB CNC(=O)[C@@H]1S/C(=N\Cc2ccccc2)N(C)N=C1C 102215557 RXQSQZYOTJLCGM-HRZQKCLFSA-N 290.392 1.712 30 40 CDEB C=CCNC(=O)NCc1ccc(OC)c(C(=O)OC)c1 32862516 ZJORWLHDNXRCLI-UHFFFAOYSA-N 278.308 1.467 30 40 CDEB CCOc1ccc(-c2nnn(CC#N)n2)cc1OC 414728 NOMSZVPSHVAKBE-UHFFFAOYSA-N 259.269 1.271 30 40 CDEB C[C@@H]1CC[C@@H]2O[C@@]23C(=O)O[C@H]2OC(C)(C)[C@@H]([C@@H]2O)[C@]13C 1579396 QPQGOWTWUOUOST-KRDFRVBPSA-N 282.336 1.229 30 40 CDEB C=CCSC(=S)N(C)[C@@H]1CCS(=O)(=O)C1 3098884 ZWPIDUZXFRPQGB-MRVPVSSYSA-N 265.425 1.309 30 40 CDEB CCOC(=O)[C@H](C)Sc1nc(N)nc(SC)c1C#N 3169371 HANIBVSUPXDKLA-LURJTMIESA-N 298.393 1.696 30 40 CDEB COCCCC/N=C(/N)NCc1ccccc1OC 72272481 JALJYYIBMMOUJO-UHFFFAOYSA-N 265.357 1.526 30 40 CDEB O=C(CNC(=O)c1ccccc1)NOC(=O)c1ccccc1 3128625 XCXLWZPJNHLFOK-UHFFFAOYSA-N 298.298 1.305 30 40 CDEB C=C(Br)Cn1cnn(C(C)(C)C)c1=O 97235133 HWJXJCBCHJRCAB-UHFFFAOYSA-N 260.135 1.708 30 40 CDEB Cc1nc(CSc2ncc(C#N)c(N)n2)cs1 24726255 VKNZNZUNVNWEBB-UHFFFAOYSA-N 263.351 1.988 30 40 CDEB COC(=O)[C@@](O)(/C(=N\O)c1ccccc1)c1ccccc1 104268157 COQNLDZPDMCGFU-GDGUIRGDSA-N 285.299 1.926 30 40 CDEB C[C@H](C[S@@](C)=O)N(C)Cc1cc(C#N)ccc1F 97109152 UVJRRNIYVFHHJI-MGNBDDOMSA-N 268.357 1.896 30 40 CDEB C#CCNC(=O)c1cc(F)cc2nc(C)c(C)nc12 48384869 SUJGNFOAZSXFFV-UHFFFAOYSA-N 257.268 1.749 30 40 CDEB CCCNC(=O)COCC(=O)Nc1ccc(C#N)cc1 4680588 SPUZQJTWJSCASQ-UHFFFAOYSA-N 275.308 1.040 30 40 CDEB C[C@H](C#N)CNC(=O)CNC(=O)OCc1ccccc1 71893501 WYCZGYPHJIGJOF-LLVKDONJSA-N 275.308 1.189 30 40 CDEB CC(C)(C)C(=O)Cn1c[n+](CC(=O)C(C)(C)C)cn1 1505838637 XGCWEISCFGHTCR-UHFFFAOYSA-N 266.365 1.401 30 40 CDEB C=CCSc1nnc(NS(C)(=O)=O)s1 223089932 GVLZBAXCJWUNIS-UHFFFAOYSA-N 251.358 1.188 30 40 CDEB Cc1cccc(S(=O)(=O)NC[C@H]2CCCNC2)c1C#N 195555201 LLHBYSXRTMRKSU-LBPRGKRZSA-N 293.392 1.145 30 40 CDEB Cc1nn(CCF)cc1B1OC(C)(C)C(C)(C)O1 230199038 HHKHMESXTHNUMQ-UHFFFAOYSA-N 254.114 1.460 30 40 CDEB CC(C)n1ncc(I)c1C#N 685936548 FEQUEAFLXJKHPI-UHFFFAOYSA-N 261.066 1.940 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(C)C[C@@H]1C 107582066 AFGKZXGAZXJOPL-STQMWFEESA-N 287.363 1.488 30 40 CDEB CCOC(=O)/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)C#N 1554503623 SPTWHILUFSCDKV-RVDMUPIBSA-N 290.235 1.018 30 40 CDEB O=C(/C=N\O)Nc1ccccc1I 5665639 QOSIKWJYKCKWNU-YHYXMXQVSA-N 290.060 1.690 30 40 CDEB Cc1cc(OC2CN(c3cc(C#N)ccn3)C2)ccn1 1889090929 IMVZAVQKZDKYMJ-UHFFFAOYSA-N 266.304 1.924 30 40 CDEB C[C@H]1CN(CC(=O)NC2(C#N)CCCC2)C[C@@H](C)O1 21334442 SYVMOSPVNXRXAL-TXEJJXNPSA-N 265.357 1.048 30 40 CDEB C=CCNC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1 5155148 JLOZJRWLVLQSKW-UHFFFAOYSA-N 293.270 1.183 30 40 CDEB O=C1C=CC(=NOS(=O)(=O)c2ccc(F)cc2)C=C1 3106728 NKQBBOHHVBBZRF-UHFFFAOYSA-N 281.264 1.582 30 40 CDEB C=C(Cl)COC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 4338379 JDQQHYBAWBPWFX-KATARQTJSA-N 256.685 1.805 30 40 CDEB COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1cccc(OC)c1 103502950 QAZHMFVJUODEHJ-MFKMUULPSA-N 290.319 1.169 30 40 CDEB C=CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)C2)c1 56337497 BIXSHQFSLKJORS-LLVKDONJSA-N 274.320 1.668 30 40 CDEB CC[C@@H](C)N/C=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100745545 FPUOGILGTOHOJU-AGSKJDFYSA-N 281.352 1.616 30 40 CDEB CC(=O)C1=C(C)N(N)C(=S)N[C@H]1c1ccccc1 408730779 IOCYPFWFVCRLQH-LBPRGKRZSA-N 261.350 1.655 30 40 CDEB C/C(=N\NC(=S)NC[C@H]1CCCO1)c1cccnc1 8285765 SXVOQJLARMPWQN-HMHNVIDESA-N 278.381 1.449 30 40 CDEB CCCN(CC#N)C(=O)CNC(=O)c1ccc(F)cc1F 97095764 LLVGGDLMDDCDBP-UHFFFAOYSA-N 295.289 1.457 30 40 CDEB C#CCN1CCC[C@H]1C(=O)NCCc1cn2ccccc2n1 75134039 PONKUMPSSTZBLG-HNNXBMFYSA-N 296.374 1.091 30 40 CDEB COCCCNC(=S)N/N=C\c1cccc(OC)c1O 83291026 PZMKXOPUYSOXMX-DHDCSXOGSA-N 297.380 1.235 30 40 CDEB C=CCNC(=O)[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1 96500858 KPEIKWJILDCCKF-GFCCVEGCSA-N 275.264 1.390 30 40 CDEB C/C(=C\C(O)=N\S(=O)(=O)N(C)C)c1ccc(F)cc1 96313770 CQEFRBQXCPZPOW-CMDGGOBGSA-N 286.328 1.992 30 40 CDEB COC(=O)C[C@@H]1CN(c2ccc(C#N)cc2F)CCO1 96453941 XRQJVWZXYPPOGZ-LLVKDONJSA-N 278.283 1.466 30 40 CDEB CC#C[C@@](O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 5601274 KYEFWBWWXAMWAJ-KRWDZBQOSA-N 293.407 1.959 30 40 CDEB O=C(C[C@@H]1S/C(=N\Cc2ccco2)NC1=O)NC1CC1 12798297 VPCHFGIWZUNBSC-JTQLQIEISA-N 293.348 1.036 30 40 CDEB COc1ccnc(-c2cc(OC)cc(/C(N)=N/O)n2)c1 5503317 DPYZNIUKECRBRR-UHFFFAOYSA-N 274.280 1.255 30 40 CDEB CC1(C)OB(c2ccn(C[C@@H]3CCOC3)n2)OC1(C)C 307147626 PCBUALSRDYCGQZ-NSHDSACASA-N 278.161 1.219 30 40 CDEB C=CCN1C(=O)COC2(CCN(C(=O)C3CC3)CC2)[C@@H]1C 2055759302 JNKMVRGHXWKBMD-LBPRGKRZSA-N 292.379 1.191 30 40 CDEB CC(C)CCC(=O)NCCNc1ncccc1C#N 47252952 TWOJRPOOGOCLOS-UHFFFAOYSA-N 260.341 1.918 30 40 CDEB C[C@@H]1C[C@H](NN(C)C)C(C#N)(C#N)[C@H](C)C1(C#N)C#N 19169240 HNRKSQOOEKHDGT-UTUOFQBUSA-N 270.340 1.164 30 40 CDEB C=CCn1nnnc1NCc1ccccc1OCC 7601859 OJZSIIMNDDGUDF-UHFFFAOYSA-N 259.313 1.870 30 40 CDEB N#Cc1c(-c2ccccc2Cl)c(C#N)c(=O)n(N)c1N 3176838 LUDONEQNKFSUFU-UHFFFAOYSA-N 285.694 1.208 30 40 CDEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 100184785 FJEUWOQZWLATLC-CYDGBPFRSA-N 266.256 1.001 30 40 CDEB C=C(C)CN(CC)C(=O)NCCC1(C)OCCO1 97136850 RQGYEWOEUGKCCX-UHFFFAOYSA-N 256.346 1.747 30 40 CDEB CN1CC[C@@H](CN(C)C(=O)C2(C#N)CCCCC2)C1 71190158 ZCIDCOMGXIRELS-CYBMUJFWSA-N 263.385 1.871 30 40 CDEB N#CCNC(=O)c1ccc(OCC(F)(F)F)cc1 4105583 BACNXLVUESCDOC-UHFFFAOYSA-N 258.199 1.881 30 40 CDEB NC(=S)N/N=C1\CCCC[C@@H]1c1cc(C(=O)O)ccn1 5241389 LKKBYTOGPYPPQI-RKMZRFOKSA-N 292.364 1.627 30 40 CDEB CCc1c[nH]c(SCC(=O)N[C@](C)(C#N)C2CC2)n1 96474541 JIMHNUCPYTXZQP-CYBMUJFWSA-N 278.381 1.873 30 40 CDEB Cc1cnn(C[C@@H]2CCCN2CC(=O)N(C)CCC#N)c1 70040495 BMURTWHAFFUNOH-AWEZNQCLSA-N 289.383 1.028 30 40 CDEB C#CCN(C[C@H]1CCCO1)S(=O)(=O)CCCCC#N 71890271 KNLSHJVMGUPYIK-CYBMUJFWSA-N 284.381 1.124 30 40 CDEB Fc1ccc(N2CCN(CC#Cc3cncnc3)CC2)cc1 20366904 LIGAJXHZWWXOFP-UHFFFAOYSA-N 296.349 1.789 30 40 CDEB COC[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218394209 DTFSJTGCNVNYAY-FRRDWIJNSA-N 283.324 1.492 30 40 CDEB COc1ccccc1OCC#CCNC(=O)c1cnccn1 90610395 YBOBVFYKDIMMGN-UHFFFAOYSA-N 297.314 1.297 30 40 CDEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1cnn(C)c1 96041330 YXNJZOJFTPYZQY-KKUMJFAQSA-N 277.368 1.355 30 40 CDEB N#Cc1ccc(N2CCN3CCC[C@@H]3C2)c([N+](=O)[O-])c1 24660051 OKOHZMMWMPFQRT-GFCCVEGCSA-N 272.308 1.751 30 40 CDEB CCN(CC)c1nc(N)c(C#N)c(CC#N)c1C#N 19791830 XRZHRSJWIHMKKY-UHFFFAOYSA-N 254.297 1.319 30 40 CDEB N#Cc1cccnc1NCc1ccc(N2CCOCC2)nc1 22096964 TZVKNRUCASYXGC-UHFFFAOYSA-N 295.346 1.797 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)c1csc(C)n1)C2 1072913701 GWSZMMKTWAEGIT-UHFFFAOYSA-N 277.393 1.785 30 40 CDEB C=CCN1CCO[C@@H]2CN(C(=O)C3(F)CCC3)CC[C@@H]2C1 1565549931 JSRZPTVWJRNLQK-ZIAGYGMSSA-N 296.386 1.614 30 40 CDEB C=C1[C@H]2[C@H](O)[C@H]3[C@@H](C(C)(C)O)CC[C@]1(C)[C@@H]3[C@H]2O 2332243436 ZAMMUPBTBWXWKL-UGCFRYPWSA-N 252.354 1.327 30 40 CDEB O=S(=O)(/N=C(\O)c1cccnc1)c1ccccc1 1418749 GNPDPVRNDGWPFM-UHFFFAOYSA-N 262.290 1.775 30 40 CDEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)o1 100237183 VQRVXYPDWCZTJP-ATTDNEQKSA-N 296.326 1.975 30 40 CDEB C=CCN1C(=S)S[C@H]2CS(=O)(=O)C[C@@]21C 2229383 GOYSJHOZBCXPNR-CBAPKCEASA-N 263.409 1.062 30 40 CDEB CC1=NC(Cl)=C(C(N)=O)C(C#N)(C#N)C1(C)C 35324023 SADRWBPQCNSTER-UHFFFAOYSA-N 250.689 1.456 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C(=O)O 218415950 UKJIGIUCXNWESK-NQBHXWOUSA-N 297.307 1.321 30 40 CDEB C=C[C@H](CC(=O)N1CCOCC1)NC(=O)OC(C)(C)C 72482037 ZLDSNYQJTGMENI-LLVKDONJSA-N 284.356 1.315 30 40 CDEB N#Cc1cc(S(=O)(=O)N2CCCCC2)ccc1N 223704774 OPISLTLYFJQILD-UHFFFAOYSA-N 265.338 1.315 30 40 CDEB COc1ccc(S(=O)(=O)NC(C)(C)C#N)cc1F 96502815 DUIHMNYQNYHMSP-UHFFFAOYSA-N 272.301 1.415 30 40 CDEB OCC[C@@H]1CCCCN1[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2 257345305 VUNZXGNWQTWYDB-LCTYLOFPSA-N 252.358 1.852 30 40 CDEB C=C(C(=O)O)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@H](C)C[C@H]1O 252507097 XZYBSTWAAUDUQG-OHXZTIEFSA-N 264.321 1.940 30 40 CDEB biogenic,in-vitro COC(=O)[C@H]1CCCCN1CCOc1ccc(C#N)cc1 40013647 KKZPCSBHBOOADK-OAHLLOKOSA-N 288.347 1.965 30 40 CDEB Cc1cc(C)n(/N=C/c2cccnc2)c(=O)c1C#N 116617 HFVNZNLORBPFLH-RQZCQDPDSA-N 252.277 1.614 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)[C@@H]1COc2ccccc2O1 42296443 ADVOQFLABLSNKA-FZMZJTMJSA-N 274.320 1.835 30 40 CDEB COc1cccc(-n2nc(C#N)c(Cl)cc2=O)c1 1401236 UFMCKVMKMODNOM-UHFFFAOYSA-N 261.668 1.766 30 40 CDEB N#Cc1ccc([C@@H]2NC(=O)c3cccnc3N2)cc1 58356776 OXTYMGVNVCIFPW-LBPRGKRZSA-N 250.261 1.807 30 40 CDEB N#Cc1cccc(C(=O)NCCCn2cccn2)c1 27928518 NBVHGLAIPOASAV-UHFFFAOYSA-N 254.293 1.575 30 40 CDEB C=CCNC(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-] 3494998 CMFBXWZMRGQPPZ-UHFFFAOYSA-N 278.264 1.362 30 40 CDEB CCOC(=O)C1=C(OCC#N)[C@H]2C=C(C)C=C[C@@H]2N=C1 4107063 KFXKFHKVIHXPRW-AAEUAGOBSA-N 272.304 1.929 30 40 CDEB N#CCCNC(=O)CSc1ncnc2sccc12 6115338 XQGGHFOQSYTMFI-UHFFFAOYSA-N 278.362 1.813 30 40 CDEB CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)C(C)=O 4611650 HWDVKOKROKJIQO-WDZFZDKYSA-N 262.261 1.951 30 40 CDEB C#CCNC(=O)N1C[C@H](C)O[C@@H](c2ccc(F)cc2)C1 80570625 SSSPASQDQHHXAP-SMDDNHRTSA-N 276.311 1.930 30 40 CDEB CCCC(C#N)(CCC)NS(=O)(=O)c1c[nH]cn1 92353613 PGOUBPBLUHHWQB-UHFFFAOYSA-N 270.358 1.551 30 40 CDEB C[C@H](C#N)N1CCN(CCN(C)Cc2ccccc2)CC1 97085937 AEPWOPDLMAUYJR-MRXNPFEDSA-N 286.423 1.648 30 40 CDEB C#Cc1cccc(NC(=O)NC[C@@H](C)C(=O)OC)c1 84638429 RGUXHTDRBNULGV-SNVBAGLBSA-N 260.293 1.599 30 40 CDEB C#CC(C)(C)N(C)S(=O)(=O)c1ccc(OC)c(F)c1 192848396 LTUNFPYICLVDJP-UHFFFAOYSA-N 285.340 1.867 30 40 CDEB C=CCO[C@H]1CO[C@]2(CCCN(c3ncccn3)C2)C1 96223572 SRYWWYBCPSASPY-UKRRQHHQSA-N 275.352 1.807 30 40 CDEB C=CCN1CCC[C@]12CCCN(C(=O)COC)C2 96214855 IQRRFQJOZTYTHY-AWEZNQCLSA-N 252.358 1.276 30 40 CDEB CC(C)NC(=O)[C@@H](C#N)C(=O)c1ccnc(Cl)c1 103608329 HRUMEXZIOCNUGM-VIFPVBQESA-N 265.700 1.582 30 40 CDEB CCn1nnnc1/N=C(\O)c1ccc(OC)c(Cl)c1 514928 AYCLIGLJUTUDLZ-UHFFFAOYSA-N 281.703 1.991 30 40 CDEB C=CCN(CC=C)C(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5351986 MOOWMUNTBJBNOB-MLGHIDQZSA-N 261.321 1.385 30 40 CDEB N#Cc1c(-c2ccc(O)cc2O)nc2n(c1=O)CCS2 14608393 USLYPEXBYPUEJO-UHFFFAOYSA-N 287.300 1.299 30 40 CDEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3C3CCOCC3)C2)nc1 1889057309 PSGOIBIEMQUSAO-GDBMZVCRSA-N 298.390 1.643 30 40 CDEB N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc(Cl)cc1 20255114 ZQQWVUWHBYAWPO-UHFFFAOYSA-N 299.721 1.992 30 40 CDEB Cc1ccccc1[C@H](C#N)NC(=O)CCCn1cncn1 79049707 JKRMMBFMDGAMTK-AWEZNQCLSA-N 283.335 1.748 30 40 CDEB CC(C)(C)[C@]12O[C@@H]1C(=O)[C@@]1(C(C)(C)C)O[C@H]1C2=O 104184796 GWNVVOXMUHXUQW-RDBQEKCUSA-N 252.310 1.506 30 40 CDEB COc1ccc(Cl)cc1C/C=N\C(C)(CO)CO 104099777 FHGBHVVITOTZRZ-UUASQNMZSA-N 271.744 1.705 30 40 CDEB C[C@@H]1CN(Cc2nc3ccccc3c(=O)n2CC#N)CCO1 24014594 LCKQKCFOGWAUMQ-GFCCVEGCSA-N 298.346 1.141 30 40 CDEB COc1ccc(CCNC(=O)/C(C)=N/O)cc1OC 100790763 ONPSGXJDIUUWTG-OQLLNIDSSA-N 266.297 1.213 30 40 CDEB biogenic C=CCn1nnnc1SCC(=O)N(C)c1ccccc1 11689890 NVTHTFGOXVELFZ-UHFFFAOYSA-N 289.364 1.614 30 40 CDEB CC[C@H](C#N)S(=O)(=O)NCc1nccn1CC(C)C 96000333 CQOLCPFILPXJDJ-LLVKDONJSA-N 284.385 1.261 30 40 CDEB C=CCNC(=O)[C@H](C)OC(=O)c1ccc(-n2cccn2)cc1 7111730 SLBDHMUBECUYGV-LBPRGKRZSA-N 299.330 1.720 30 40 CDEB C#CCNC(=O)CSc1n[nH]c2nc3ccccc3n12 9376573 NIDVXFRLOKCCEQ-UHFFFAOYSA-N 285.332 1.052 30 40 CDEB CC[C@H]1CN(c2ccc(C#N)cn2)CCN1C[C@@H](C)O 71859510 FCBIDSUTQZEPRF-OCCSQVGLSA-N 274.368 1.235 30 40 CDEB CCNC(=O)CNc1ccc2cc(C#N)ccc2n1 97102988 FZCXPVXWJFOEKE-UHFFFAOYSA-N 254.293 1.654 30 40 CDEB C=CCNC(=O)C(=O)NCc1ccc(OCC)cc1 408707304 IZSWHZVRZLSOLT-UHFFFAOYSA-N 262.309 1.004 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccc(Cl)cc1 218590970 COSXVMMEHCTKAV-OUAUKWLOSA-N 258.726 1.666 30 40 CDEB N#Cc1ccccc1Cn1cc([C@H]2OCCS2)nn1 216750118 QXUYRXARHLFEOP-ZDUSSCGKSA-N 272.333 1.960 30 40 CDEB N#CCOC(=O)c1snnc1-c1cccs1 223848448 XKADZVVSKZASGK-UHFFFAOYSA-N 251.292 1.947 30 40 CDEB CCN(CC)C(=O)COCC(=O)Nc1ccc(C#N)cc1 199409797 ZCWSQNNQYVHJOW-UHFFFAOYSA-N 289.335 1.382 30 40 CDEB N/C(=N\c1ccccn1)Nc1ccc([N+](=O)[O-])cn1 225235254 WSMJWWZIGRSVJO-UHFFFAOYSA-N 258.241 1.443 30 40 CDEB COCCn1nc(Cc2ccccc2F)c(C#N)c1N 225837900 ACXVFKKWNWJVAV-UHFFFAOYSA-N 274.299 1.713 30 40 CDEB C#CCSCCNC(=O)Cc1ccc(F)cc1F 96461588 ASYRMAHWSDQBMM-UHFFFAOYSA-N 269.316 1.990 30 40 CDEB C[C@H](/C(=N/O)c1ccc(Cl)cc1)S(C)(=O)=O 96524484 ZWVMXACBAHKNNL-NNWJWWOGSA-N 261.730 1.951 30 40 CDEB CCOC(=O)N1CCC(N/C(N)=N/CCC(C)C)CC1 72272391 BHUYLJAWBLZYKK-UHFFFAOYSA-N 284.404 1.558 30 40 CDEB CN(C(=O)c1cn2ccccc2n1)C1(C#N)CCC1 49314118 QBWKZZLYOQROBI-UHFFFAOYSA-N 254.293 1.853 30 40 CDEB CCN(CC#N)C(=O)c1ccc2c(c1)OCCCO2 49426936 QSVNWTSCTAZLOY-UHFFFAOYSA-N 260.293 1.834 30 40 CDEB CN(Cc1ccncc1)C1CN(c2nccnc2C#N)C1 1776001601 ASMWMJJEDIDRBI-UHFFFAOYSA-N 280.335 1.064 30 40 CDEB COCCNC(=O)CCNc1cc(Cl)ccc1C#N 95398910 GTYZLHRCXOYCMN-UHFFFAOYSA-N 281.743 1.776 30 40 CDEB C#CCNC(=O)CCNc1ccc(Br)cn1 95399766 OAUYMEMXKZFCEH-UHFFFAOYSA-N 282.141 1.396 30 40 CDEB CC(=O)N[C@@H]1CCC(=O)C=C1c1ccc2c(c1)OCO2 5028785 RKGOKILADALEJO-CYBMUJFWSA-N 273.288 1.666 30 40 CDEB Cc1ccc(N/N=C2/C(=O)NC(=S)N=C2O)c(C)c1 5818226 XWTYCZISKIBWGC-UHFFFAOYSA-N 276.321 1.443 30 40 CDEB O=C[C@@H](/C=N\c1ccc(Br)cc1)[N+](=O)[O-] 17353221 FIVMDZKNOFJJPE-QQCYMQAYSA-N 271.070 1.996 30 40 CDEB COC(=O)[C@@H](C#N)c1ncc(Br)cn1 40566614 GZAOUTFVQUYJSH-LURJTMIESA-N 256.059 1.019 30 40 CDEB CNC1=C(C(C)=O)[C@@H](c2ccccc2Cl)N(C)C1=O 1413150 MEUNYMUXESFEIO-CYBMUJFWSA-N 278.739 1.916 30 40 CDEB CCCCCCN1C(=O)[C@@H]([N+](=O)[O-])[C@H]2C[C@@H]1[C@@H]1OC[C@H]2O1 4025676 WRSQMKVZNKWHLO-ILOGHGLZSA-N 298.339 1.184 30 40 CDEB O=C1N[C@H](c2ccc(O)cc2)C(C(=O)c2ccco2)=C1O 4901736 OPFTUKHRDSJEBN-GFCCVEGCSA-N 285.255 1.851 30 40 CDEB C#CCOc1ccc(C(=O)NC[C@H](O)C2CCCC2)cc1 96436629 UWHMXONGUMDEDS-INIZCTEOSA-N 287.359 1.980 30 40 CDEB C=CCNC(=O)[C@@H](C)N1CCN(c2ccccc2)CC1 57503820 ACXWFPTWNBQERK-CQSZACIVSA-N 273.380 1.499 30 40 CDEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1 10215381 ZPYQIPXQHAQPBJ-LLVKDONJSA-N 264.350 1.979 30 40 CDEB COCC/N=C(\N)SCc1nc2ccsc2c(=O)[nH]1 72589367 VVMVAORHIPSXMY-UHFFFAOYSA-N 298.393 1.179 30 40 CDEB Cn1cccc1C=Nn1c(O)nc2ccccc2c1=O 409351498 WSEBFEUDKRCWCC-UHFFFAOYSA-N 268.276 1.323 30 40 CDEB COc1ccccc1/C=N/N=C1\NC(=O)[C@H](C)S1 5214059 AAXZNGWOCOWKTE-MTDSNMTDSA-N 263.322 1.637 30 40 CDEB CCN(CCC#N)S(=O)(=O)c1ccc([N+](=O)[O-])cc1C 65622058 XFPDHJSHBLKKFH-UHFFFAOYSA-N 297.336 1.828 30 40 CDEB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1ccc(C#N)cn1 69589347 ARRIECYEYQOKCB-GJZGRUSLSA-N 284.363 1.933 30 40 CDEB CC(C)N(CC/N=C(\N)N1CCSCC1)C1CC1 97001384 CKVPQMDKGBRNPY-UHFFFAOYSA-N 270.446 1.223 30 40 CDEB N#Cc1cccc(NC(=O)c2nccnc2C(=O)O)c1 32074405 UFLXYPULICDFKD-UHFFFAOYSA-N 268.232 1.299 30 40 CDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc[nH]1)[C@H]1C=C[C@H]2C1 409141050 LJMDYVSKISIYHK-YRKNQWHESA-N 255.277 1.156 30 40 CDEB C=CCOc1cc(C(=O)NCCO)cc2occc12 72240232 LGKGAFHZMULGKL-UHFFFAOYSA-N 261.277 1.720 30 40 CDEB C=CCOCc1cncc2c1CCN(S(=O)(=O)CC)C2 96059299 SEYAZRDKWINOML-UHFFFAOYSA-N 296.392 1.492 30 40 CDEB COc1ccsc1C(=O)NCC1CCN(CC#N)CC1 96449626 BLRGBBXVUUGZEC-UHFFFAOYSA-N 293.392 1.722 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccsc1 96081256 UWIONQXIYCHVMO-VXGBXAGGSA-N 276.361 1.750 30 40 CDEB C#CCOc1ccc(C(=O)N[C@@H](C)CCCO)cc1 95418594 MYTFBCSHYGGKGB-LBPRGKRZSA-N 261.321 1.589 30 40 CDEB C=CCO[C@@H]1CCN(S(=O)(=O)c2ccc(N)cc2)C1 97376002 XFRKEHJWSOWUEW-GFCCVEGCSA-N 282.365 1.234 30 40 CDEB C=CCc1cc(/C=N/NC(=S)NC)cc(OC)c1O 5741615 JCRVSUIOSZPAQI-OVCLIPMQSA-N 279.365 1.557 30 40 CDEB Oc1cccc(/C=N\N=C\c2cccc(O)c2O)c1O 17122120 LRQXLWBMGFQQHO-BSHIDLADSA-N 272.260 1.962 30 40 CDEB O=C1CSC(=S)N1/N=C/c1ccc([N+](=O)[O-])s1 1735150 FZFHAWZTUDNIOH-YCRREMRBSA-N 287.347 1.851 30 40 CDEB C=CCSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C 10216218 NOQLKZATKADBOG-UHFFFAOYSA-N 277.349 1.219 30 40 CDEB Cc1nc(S[C@@H](C)C(=O)NC(N)=O)c(C#N)c(C)c1C 5089266 OEBIVJXNLCWYBZ-VIFPVBQESA-N 292.364 1.554 30 40 CDEB C[C@@H]1CO[C@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccccc4)[C@@]23C#N)O1 19875086 REWQZDRPRDZLII-NUBFFXPESA-N 294.314 1.264 30 40 CDEB CC(C)(C)[C@H](NS(=O)(=O)c1ccccc1C#N)C(=O)O 35390593 SBVCERODHWASJJ-LLVKDONJSA-N 296.348 1.336 30 40 CDEB C#CCN1CCC(C(=O)Nc2ncccc2O)CC1 50025519 SBNXZQZOOYGCBH-UHFFFAOYSA-N 259.309 1.071 30 40 CDEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(C)cc1C 100005834 SYCMHDXOEGDWDJ-WJDWOHSUSA-N 289.364 1.533 30 40 CDEB Cc1cc(OCC(=O)NC2(C#N)CCCC2)nnc1C 78613865 ZHYAEDFMAKWFQD-UHFFFAOYSA-N 274.324 1.425 30 40 CDEB COC[C@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(OC)cc1 103502919 RTUWBGKUSOGXPS-GWCFXTLKSA-N 290.319 1.169 30 40 CDEB C=CCNC(=O)[C@@H](C#N)C(=O)CCc1c(C)noc1Cl 103769629 VWOOUNQQTVWDHB-JTQLQIEISA-N 295.726 1.580 30 40 CDEB C=CC[n+]1c(SCC(=O)O)n[nH]c1-c1ccncc1 8554889 IPVGRTRXDCWQLV-UHFFFAOYSA-O 277.329 1.122 30 40 CDEB CN(CCCNC(=O)/C=N/O)CCCC(C)(C)C 1878115 IAIAVQBOMSNFJB-RVDMUPIBSA-N 257.378 1.711 30 40 CDEB COc1ccc(C2=NN/C(=N/N)c3ccccc3C2)cc1 28297203 PQHKDZPDBDFTKY-UHFFFAOYSA-N 280.331 1.866 30 40 CDEB COC(=O)CSc1nc(N)c(C#N)c(C(C)C)c1C#N 20840498 QBURPPHOISFFDC-UHFFFAOYSA-N 290.348 1.796 30 40 CDEB CC(C)CN1CC(=O)C(c2nc3ccccc3c(=O)[nH]2)=C1N 11904231 DRTIZFVIMWAXLQ-UHFFFAOYSA-N 298.346 1.091 30 40 CDEB CC#CCN1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 97081928 WRKUVQMKPVCYKI-CQSZACIVSA-N 284.425 1.336 30 40 CDEB C=C(C)CNc1ccc(OC)c(-n2nnnc2C)c1 69484052 COPBOZPJWKGDRU-UHFFFAOYSA-N 259.313 1.967 30 40 CDEB CC(C)C[C@@](C)(CN)NS(=O)(=O)c1ccc(C#N)cc1 96483218 TZHHQKMAEHGDGE-AWEZNQCLSA-N 295.408 1.600 30 40 CDEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(C)C[C@H]1C 89937812 AFGKZXGAZXJOPL-CHWSQXEVSA-N 287.363 1.488 30 40 CDEB N#Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1 36047065 CLFQIEKJOLDOEQ-FNFFVJSTSA-N 266.256 1.001 30 40 CDEB COCCn1c(C#N)cc(N)c1N1CCC(C)CC1 225866918 VFUZNTVBGCXPGB-UHFFFAOYSA-N 262.357 1.825 30 40 CDEB Cn1ccnc1Cn1c(C#N)cc(N)c1OC(C)(C)C 225875409 HCKICCVUVMHLMW-UHFFFAOYSA-N 273.340 1.901 30 40 CDEB COC(=O)[C@H](C)CN(C)c1ccc([N+](=O)[O-])cc1C#N 50087846 VSSBPRAJVQPGRM-SECBINFHSA-N 277.280 1.712 30 40 CDEB COc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C#N 29296828 IMXKIIHZRYEYHR-LURJTMIESA-N 254.673 2.000 30 40 CDEB C/N=C(/NC[C@@H](C)N1CCc2sccc2C1)NC1CC1 75582783 LNTHFZBRTYACJM-LLVKDONJSA-N 292.452 1.822 30 40 CDEB C[C@@H](C(=O)Nc1ccccc1C#N)N1CCCN(C)CC1 38694129 GOAPWHPUOLSYCG-ZDUSSCGKSA-N 286.379 1.523 30 40 CDEB COCCOc1cc(C(=O)N2CCC(C#N)CC2)ccn1 180191588 BAWFSWHDLIGYIW-UHFFFAOYSA-N 289.335 1.483 30 40 CDEB COCCCNC(=S)N/N=C/c1ccccc1O 6385349 MTZZYCZQNOYWSP-NTEUORMPSA-N 267.354 1.227 30 40 CDEB Cc1nn(C)cc1CN(C)C(=O)c1cccc(C#N)c1 28218779 OHZUIBFNHIGZAG-UHFFFAOYSA-N 268.320 1.872 30 40 CDEB CN1CCN(C(=O)Cn2cc(C#N)c3ccccc32)CC1 20064296 UUADRZYAYJXAGN-UHFFFAOYSA-N 282.347 1.287 30 40 CDEB N#Cc1cccc(C(=O)NCCNc2cnccn2)c1 32828240 KGULDIUMPGCMGN-UHFFFAOYSA-N 267.292 1.190 30 40 CDEB COCCCNC(=O)[C@@H](C#N)C(=O)C1CCCCC1 103502799 ALYCJQLQKXKPGU-LBPRGKRZSA-N 266.341 1.428 30 40 CDEB CC(C)NC(=O)CN1C(=O)CS/C1=C\C(=O)C(C)(C)C 6882099 QKKAHFFDLMLXKI-MLPAPPSSSA-N 298.408 1.543 30 40 CDEB CCCCCCCCNC(=O)C(=O)NC[C@@H]1CCCO1 100992861 BMTUGBAMWWNRAU-ZDUSSCGKSA-N 284.400 1.758 30 40 CDEB Cc1nnc(NCCNC(=O)c2ccccc2)c(C#N)c1C 29523898 XVQHNYVVJGCXQQ-UHFFFAOYSA-N 295.346 1.807 30 40 CDEB CC(C)CCC[C@@H](C)NC(=O)Cn1cnc(C#N)n1 14144133 GWGJLHWHWFDDMJ-LLVKDONJSA-N 263.345 1.481 30 40 CDEB N#CC1(NC(=O)Cc2cccs2)CCOCC1 71572257 YKVIIMSRSFJXMM-UHFFFAOYSA-N 250.323 1.480 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)Nc1c[nH]nc1C 90231406 NBKQYTXQTJJOGP-UHFFFAOYSA-N 276.321 1.699 30 40 CDEB N#CCC[C@@H](C#N)CNC[C@H]1CCCN1c1cccnn1 71876888 DCLWAJIZNYCPDT-UONOGXRCSA-N 284.367 1.479 30 40 CDEB N#Cc1ccc(F)c(CN2CCC[C@@H]2Cn2cncn2)c1 69597696 RMJAEIRSYQEPJA-CQSZACIVSA-N 285.326 1.953 30 40 CDEB N#CC1(NC(=O)CNC(=O)NC2CCCCC2)CCCC1 69893527 CYHOJWSGHRONEV-UHFFFAOYSA-N 292.383 1.571 30 40 CDEB CN(C)C[C@H]1CN(CCOc2ccccc2C#N)CCO1 69819883 KOTMZXRAPBVDHB-HNNXBMFYSA-N 289.379 1.199 30 40 CDEB CN(C)C[C@H]1CN(Cc2cc(C#N)ccc2F)CCO1 69952208 YGXVDMXHURWUJV-AWEZNQCLSA-N 277.343 1.460 30 40 CDEB COc1ccc(C)cc1CC(=O)NC1(C#N)CCOCC1 89616487 UQLZIMPIUPZTBM-UHFFFAOYSA-N 288.347 1.735 30 40 CDEB N#Cc1cc(F)ccc1CN1C(=O)[C@H]2CCCN2C1=O 89768446 VAFICXILKCKBJX-GFCCVEGCSA-N 273.267 1.624 30 40 CDEB C=CCNC(=O)C(=O)NCc1ccc(OC(C)C)cc1 408709321 ZNZBJGJHPJCDFD-UHFFFAOYSA-N 276.336 1.392 30 40 CDEB C=C(C)CN1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 79035343 LAJADQANQOPFTF-QGZVFWFLSA-N 299.418 1.986 30 40 CDEB CCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 48664517 OHPFXDWENRXDHI-UHFFFAOYSA-N 258.730 1.900 30 40 CDEB COc1ccccc1COc1nn(C)c(N)c1C#N 225829571 IENBFIUOOWHKGN-UHFFFAOYSA-N 258.281 1.462 30 40 CDEB CCN(CCO)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 96453166 OMIXSZOYNVJZKH-UHFFFAOYSA-N 286.291 1.833 30 40 CDEB Cc1cc(C)c(NC(=O)/C=N/O[C@@H](C)C(N)=O)c(Cl)c1 32825129 YAZHMVCJYNPKID-SWEBQMAJSA-N 297.742 1.772 30 40 CDEB CC1(C)OB(c2ccc3c(cnn3CCO)c2)OC1(C)C 221517184 TWMQDWJEZARLHH-UHFFFAOYSA-N 288.156 1.328 30 40 CDEB C/C=C/C[N+](C)(C)CC(=O)C(C)(C)C(=O)OCC 5007435 RGRSTLPPFZNBNW-VQHVLOKHSA-N 256.366 1.797 30 40 CDEB C[C@@H]1CN(C(=O)COc2ccc(C#N)cc2)C[C@@H](C)O1 3288012 JTNVTZOXWTXYKS-VXGBXAGGSA-N 274.320 1.573 30 40 CDEB C[C@H]1COCCN1CC(=O)Nc1sccc1C#N 26451169 LKOGQENFMLRDJW-VIFPVBQESA-N 265.338 1.279 30 40 CDEB COc1cc(/C=N/OC(C)=O)cc([N+](=O)[O-])c1O 85409900 CEVHMGVOMXCJBG-VZUCSPMQSA-N 254.198 1.206 30 40 CDEB CCOC(=O)CSc1nc(N)nc(SC)c1C#N 1897174 IJKNGMGEBFYZEV-UHFFFAOYSA-N 284.366 1.308 30 40 CDEB N#Cc1ccc(C(=O)NC2CCC3(CC2)OCCO3)cc1 40553593 ICQBGKYDGOGIQG-UHFFFAOYSA-N 286.331 1.974 30 40 CDEB Cc1nn(CCOc2cccc([N+](=O)[O-])c2)c(N)c1C#N 97082572 SRDWCKRUIIZVRT-UHFFFAOYSA-N 287.279 1.633 30 40 CDEB C/N=C1\S[C@@H](C(=O)Nc2ccc(F)cc2)CC(=O)N1C 2727670 QZHRAYYLTIWHNS-QMLLPTRZSA-N 295.339 1.714 30 40 CDEB CC(C)N1C[C@@H](C(=O)Nc2ccc(C#N)cc2)CC1=O 808234 LSHNCVCCBBHLMR-LBPRGKRZSA-N 271.320 1.754 30 40 CDEB N#CCCn1ncc2c(NCc3cc[nH]n3)ncnc21 97200004 STCHGZSESVWZIV-UHFFFAOYSA-N 268.284 1.075 30 40 CDEB Cc1nnc(N/N=C/C2=CC[C@@H]3C[C@@H]2C3(C)C)[nH]c1=O 102407046 HKHMGKUIFFMBTM-YIVCQGGYSA-N 273.340 1.863 30 40 CDEB C=CCNCc1cccc(OCC)c1OCC(=O)O 62716977 WBDGELUJZIMWIG-UHFFFAOYSA-N 265.309 1.824 30 40 CDEB CC1(C)Cc2c(sc(NC(=O)NCCN)c2C#N)CO1 6669446 BRPURLGFJZRZPZ-UHFFFAOYSA-N 294.380 1.551 30 40 CDEB CC1CCN(CC/N=C(/N)NCCc2ccccn2)CC1 71847235 FBVMSVLLRCWDDB-UHFFFAOYSA-N 289.427 1.260 30 40 CDEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408718958 COUCXFBEIPTJJT-BNBCZPSXSA-N 296.326 1.836 30 40 CDEB COC(=O)C[C@@H]1CN(c2ccc(F)cc2C#N)CCO1 83884717 LGEMLKNVEGXDOL-GFCCVEGCSA-N 278.283 1.466 30 40 CDEB N#CCNC(=O)Cc1cccc(OCc2cccnc2)c1 92370928 IYZWNRDQYCUNMJ-UHFFFAOYSA-N 281.315 1.843 30 40 CDEB CN(C)c1ccc(/C=N\Nc2cn[nH]c(=O)c2Cl)cc1 95663286 SHUJFTNPRHDJOD-CHHVJCJISA-N 291.742 1.935 30 40 CDEB Cn1c(=O)c(C#N)c(-c2ccccc2F)n2cnnc12 32188898 LBQHRJBEXNWLQO-UHFFFAOYSA-N 269.239 1.106 30 40 CDEB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225645635 PFDMROVKLDUMQW-AVGNSLFASA-N 265.334 1.008 30 40 CDEB C=CCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 80301665 RDDIAUZJXZUUSY-NHCYSSNCSA-N 284.381 1.441 30 40 CDEB N#CCNC(=O)c1cccc(OCC(F)(F)F)n1 96416958 MJHMKXQPPUSKDG-UHFFFAOYSA-N 259.187 1.276 30 40 CDEB CS/C(=N/C#N)NCCSCc1nc[nH]c1C 5116130 WSUNDBVVUCLXTG-UHFFFAOYSA-N 269.399 1.741 30 40 CDEB in-vitro C=C(Br)CN1CCC[C@H](NC(=O)C2CC2)C1 1006518021 BCEZIXQVJLOLGY-NSHDSACASA-N 287.201 1.886 30 40 CDEB CC(C)[C@@H](Cn1ccnn1)NC(=O)c1cccc(C#N)c1 575608887 PTFWKXNYKLTKOF-CQSZACIVSA-N 283.335 1.604 30 40 CDEB N#Cc1c(N)nc2c(c1N)[C@@H](c1ccccc1)CO2 20387884 HOCWEQONAMAMKU-SNVBAGLBSA-N 252.277 1.642 30 40 CDEB Cc1nc(-c2ccccc2)nc(SCC(N)=O)c1C#N 419847 IZWYTIQNOYXKAY-UHFFFAOYSA-N 284.344 1.901 30 40 CDEB N#Cc1ncn(-c2ccc(Br)cc2[N+](=O)[O-])n1 61591084 GJWXGRMOETYXFJ-UHFFFAOYSA-N 294.068 1.810 30 40 CDEB OC[C@@H](O)[C@H](O)/C=N\Nc1cc(Cl)ccc1Cl 104078189 YKZITUWWSXOTOH-NDAWGOCZSA-N 279.123 1.105 30 40 CDEB Cc1nn(Cc2cn3cccc(C)c3n2)c(=O)c(C#N)c1C 12627538 BQOPPPQAMPBXFK-UHFFFAOYSA-N 293.330 1.736 30 40 CDEB CNC(=O)c1cccc(CNc2ccc(C#N)cn2)c1 26729507 CGAVQJVBIHULSP-UHFFFAOYSA-N 266.304 1.925 30 40 CDEB C#CCN1CCN(Cc2ccc(OC)c(F)c2)CC1 58007556 XQMCZSIBKANAAC-UHFFFAOYSA-N 262.328 1.585 30 40 CDEB CC(C)CCN/C(N)=N/C[C@H](O)c1ccccc1F 72272472 SHWITGOSZDDXJU-ZDUSSCGKSA-N 267.348 1.810 30 40 CDEB N#Cc1ccc(OC[C@H](O)CNC2CCC(O)CC2)cc1 3381562 HKIGMMINXURUAK-YMAMQOFZSA-N 290.363 1.191 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCn2cccc2[C@H]1C 48333529 HMGLZPFZZXLAST-CJNGLKHVSA-N 288.395 1.919 30 40 CDEB CN(CCC#N)S(=O)(=O)NCCCc1ccccc1 27938284 GJPCRHKPAHCCFQ-UHFFFAOYSA-N 281.381 1.299 30 40 CDEB CN(CC#N)S(=O)(=O)c1ccccc1C(F)(F)F 45049615 JWBHEGGSYJEIJM-UHFFFAOYSA-N 278.255 1.849 30 40 CDEB CCNC(=O)C1CN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 97145027 MXVMZLSDHTWUBL-UHFFFAOYSA-N 274.280 1.039 30 40 CDEB Cc1ccn(CC(=O)Nc2sccc2C#N)c(=O)c1C#N 97141197 ITLZSOJQJIHHJZ-UHFFFAOYSA-N 298.327 1.600 30 40 CDEB C=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cn1 4050302 MLHFMSYXQYSLDS-UHFFFAOYSA-N 294.263 1.150 30 40 CDEB N/C(CN1CCC(O)CC1)=N/OC/C=C/c1ccccc1 84517565 OGDSPLUQQKFEKB-QPJJXVBHSA-N 289.379 1.445 30 40 CDEB CNC(=S)N/N=C(\C)c1ccc(OC)c(OC)c1 7944325 ITKKCTYHBKJJGW-RIYZIHGNSA-N 267.354 1.522 30 40 CDEB C=CCNC(=O)Cn1c(C)nnc1-c1cccc(C#N)c1 96416381 UVGWLKUXQSYXNT-UHFFFAOYSA-N 281.319 1.427 30 40 CDEB CCO[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cccnc1 69573472 MVUIDRSDYPLEBU-VHSXEESVSA-N 270.310 1.152 30 40 CDEB CCO[C@H]1C[C@H](/N=C(\N)NC2CC2)C12CCCC2 97011880 RNQVFBKDLIMTGG-RYUDHWBXSA-N 251.374 1.791 30 40 CDEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCC 408709779 WZBNUXXVIBAINL-UHFFFAOYSA-N 289.335 1.067 30 40 CDEB C=C(C)CN(CC)C(=O)N[C@@H]1CCN(C(=O)NCC)C1 95416297 ZOYQMQLOEFQWBS-GFCCVEGCSA-N 282.388 1.398 30 40 CDEB C=CCN1CC[C@]2(CCCN(C(=O)c3cccnc3)C2)C1=O 96073978 UYCJZRWGZBKNBT-KRWDZBQOSA-N 299.374 1.722 30 40 CDEB C[C@@H](C#N)OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2 24884308 PSIISUMNOCLAKN-LURJTMIESA-N 264.193 1.392 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCCc1ccoc1 96096836 TXVBBDPDJICWMD-UHFFFAOYSA-N 283.287 1.449 30 40 CDEB CN(C)C[C@@H]1CN(Cc2cc(C#N)ccc2F)CCO1 69952207 YGXVDMXHURWUJV-CQSZACIVSA-N 277.343 1.460 30 40 CDEB C=C(C)CN(CC)C(=O)CN1C[C@H]2CCCN2C[C@@H]1C 89960946 KJIHSWIKKQYBRX-LSDHHAIUSA-N 279.428 1.580 30 40 CDEB CCOC(=O)[C@H](C#N)C(=N)[C@H]1C(=O)O[C@H]2CCCC[C@H]21 5082517 NSIFGZRFYPOALF-ZNSHCXBVSA-N 278.308 1.441 30 40 CDEB O=C(O)c1ccccc1/C=N/NC1=CS(=O)(=O)C=C1 1592656 SGWWCZXOKICDSO-NTUHNPAUSA-N 278.289 1.092 30 40 CDEB N#Cc1ccc(C(=O)NCC[C@@H](O)C2CCOCC2)cc1 217914427 KLMIANDXZKTCDG-OAHLLOKOSA-N 288.347 1.466 30 40 CDEB C#CCCNC(=O)c1ccc(OC2CCOCC2)nc1 245093489 RPYZMBXPFBNMGZ-UHFFFAOYSA-N 274.320 1.393 30 40 CDEB CC(C)n1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21 100593670 WFXRMMGAOFYEOL-UHFFFAOYSA-N 279.303 1.581 30 40 CDEB Nc1nonc1/N=C/c1cc(Br)ccc1O 297781 AZMWWMBJWDPIGM-UUILKARUSA-N 283.085 1.871 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1cccs1 813513 WBTUVLZNPFPSJF-JTQLQIEISA-N 262.290 1.556 30 40 CDEB CCc1nsc(N2CCCN(CC#N)CC2)n1 76184920 PUENEVMHPYRNGS-UHFFFAOYSA-N 251.359 1.136 30 40 CDEB N#Cc1ccc(NCC(=O)N[C@H]2CCN3CCCC[C@H]23)cc1 71862904 MYODPESDVCXFTN-JKSUJKDBSA-N 298.390 1.713 30 40 CDEB O=C1C=Cc2ccccc2/C1=N\N[C@H]1CC=CC=N1 100982643 WDWDGFIMVISGMJ-ZWPWWNDZSA-N 251.289 1.933 30 40 CDEB CC(C)[C@H](C/N=C(\N)N(C)C)N1CCCCCC1 170910319 NZSUAJIOMMHFAV-ZDUSSCGKSA-N 254.422 1.763 30 40 CDEB C#CCNC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 11699493 IECWQORKDIJOCU-NSHDSACASA-N 294.763 1.892 30 40 CDEB CC(C)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 38141158 WFWRAWUSRDKHDU-UHFFFAOYSA-N 256.309 1.483 30 40 CDEB C=CCOC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 48867942 AZGULVZRNXKDRE-UHFFFAOYSA-N 274.236 1.518 30 40 CDEB CC(C)Cc1nc(OCC(N)=O)c(C#N)c2c1CCC2 13721462 RCHRTWQHXMSWFD-UHFFFAOYSA-N 273.336 1.505 30 40 CDEB CNC(=S)N/N=C/c1ccccc1OC(F)F 6578982 SMABBAIWVYHNAI-MKMNVTDBSA-N 259.281 1.716 30 40 CDEB Cc1cc(C)n(C[C@H]2CN(c3ncccc3C#N)CCO2)n1 69351402 IGIXBUXJOLWBLH-OAHLLOKOSA-N 297.362 1.672 30 40 CDEB COC[C@@](C)(C#N)NC(=O)[C@H](C)Oc1ccccc1 95429858 NKCZLIMWRMTZJX-SMDDNHRTSA-N 262.309 1.499 30 40 CDEB CS[C@@H](CO)[C@H](C)NC(=O)/C=C/c1ccccc1C#N 95445654 CIFOLFOEHRUWHJ-XNHDODSBSA-N 290.388 1.800 30 40 CDEB C=CCN(CCCO)S(=O)(=O)c1ccc(Cl)cc1 95988694 PDSVTEDQEHHRMM-UHFFFAOYSA-N 289.784 1.899 30 40 CDEB O=C(NCC#Cc1ccccn1)c1ccccc1[N+](=O)[O-] 89811844 PIUIIJOXNDEOQH-UHFFFAOYSA-N 281.271 1.771 30 40 CDEB C=CCn1nc(C(C)(C)C(=O)O)c2ccccc2c1=O 72209253 JBHJSEYXWWIHTP-UHFFFAOYSA-N 272.304 1.945 30 40 CDEB CC(=O)Nc1ccc(/C=N\Nc2nc(=O)cc(C)[nH]2)cc1 31667469 ZESCWKVHDMIXFJ-NVNXTCNLSA-N 285.307 1.483 30 40 CDEB C#CCNC(=O)c1ccn(-c2cccc(Cl)c2)n1 49084227 TYGXXADAKJWCAJ-UHFFFAOYSA-N 259.696 1.889 30 40 CDEB N#CCCN1CCC(C(=O)NCc2ccco2)CC1 49753887 SOBOMAQRGKPDML-UHFFFAOYSA-N 261.325 1.521 30 40 CDEB C=CCNC(=S)Nc1ncc(C(=O)OCC)c(C)n1 225195683 VWVJGHRITPFMOL-UHFFFAOYSA-N 280.353 1.434 30 40 CDEB CC[C@@H](C#N)NS(=O)(=O)c1ccc(Cl)cc1 40363457 TZEWIISAKOXUDT-VIFPVBQESA-N 258.730 1.920 30 40 CDEB CC(C)(C)OC(=O)NC1(COS(C)(=O)=O)CC1 98177520 VSSNJHGQISZFGC-UHFFFAOYSA-N 265.331 1.020 30 40 CDEB CCN1CC[C@@H]2[C@@H](C1)OCCN2C(=O)C1(C#N)CCCC1 253416468 DFMBJPHZHZISDC-ZIAGYGMSSA-N 291.395 1.392 30 40 CDEB NC(=S)N/N=C\c1cc(=O)c2cc(Cl)ccc2o1 5707285 RWHXZJFQZSVYJL-RZNTYIFUSA-N 281.724 1.614 30 40 CDEB COCCN1C(=O)/C(=C/Nc2ccccn2)C(=O)C=C1C 16739850 BWPRLZFTCOQURD-ZRDIBKRKSA-N 287.319 1.339 30 40 CDEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)cc1 169306446 KCHASPZDZJEKBW-NXKDQJSNSA-N 296.326 1.923 30 40 CDEB N#Cc1nccnc1N1CC(Cn2cc(Cl)cn2)C1 1889085080 KOGNEEZJAYPKKB-UHFFFAOYSA-N 274.715 1.335 30 40 CDEB C=C(C)[C@](C)(C#CCN1CCOCC1)OC(C)=O 19830982 RULAASZXJNRMQJ-AWEZNQCLSA-N 251.326 1.220 30 40 CDEB COCCN(CCC#N)C(=O)[C@H]1Cc2cccc(F)c2O1 96443068 LWHUJBCIAIKGMZ-CYBMUJFWSA-N 292.310 1.518 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)CC(C)=CC[C@@]12C#N 20458874 CWHQUUMKHIDKPJ-NEPJUHHUSA-N 260.297 1.064 30 40 CDEB COc1ccc(C(=O)Cn2cnc(C#N)n2)cc1F 21914735 OFWYNJCUILMVID-UHFFFAOYSA-N 260.228 1.180 30 40 CDEB CN(C)OC(=O)Nc1cccc(C(=O)ON(C)C)c1 1737128 SRWAOANQPSDCBT-UHFFFAOYSA-N 267.285 1.345 30 40 CDEB CN(CCN1CCCC1=O)C(=O)c1ccc(C#N)cc1 78674017 VWCKCNUUUKBKBA-UHFFFAOYSA-N 271.320 1.253 30 40 CDEB O=C(C[N+]12CCC(CC1)[C@@H](O)C2)c1ccc([N+](=O)[O-])cc1 1906603 FJBTYBSYEYVQHH-VXKCQOAXSA-N 291.327 1.379 30 40 CDEB CCc1c(C(=O)NCC#N)cnn1-c1ccccn1 58197829 RWZZBQAVZOLOSH-UHFFFAOYSA-N 255.281 1.083 30 40 CDEB N#Cc1cc(F)c(NCCC(=O)N2CCOCC2)c(F)c1 58280317 IVFAXPNKWHINIX-UHFFFAOYSA-N 295.289 1.497 30 40 CDEB COc1ccc(F)cc1C(=O)Cn1cnc(C#N)n1 10803251 QSRSTJGYHUHJGO-UHFFFAOYSA-N 260.228 1.180 30 40 CDEB C#Cc1cccc(NS(=O)(=O)C[C@@H]2CCCO2)c1 63156911 XPHSFBQCOONKNO-ZDUSSCGKSA-N 265.334 1.589 30 40 CDEB CC/N=C(\NCCCOC[C@@H]1CCCO1)NCC1CCC1 95397729 DIWCEUCAUAJOHY-HNNXBMFYSA-N 297.443 1.927 30 40 CDEB CCCOc1cccc(/C=N/Nc2nc(=O)[nH]nc2C)c1 4368070 BTZWDPODGPXGTG-OQLLNIDSSA-N 287.323 1.708 30 40 CDEB N#Cc1cc(-c2ccccc2)nc(N2CCNCC2)n1 4837180 ICYQYOOQTLXFOF-UHFFFAOYSA-N 265.320 1.425 30 40 CDEB C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccccn1 9379355 FZKCNPRRCPTZTP-LLVKDONJSA-N 287.344 1.993 30 40 CDEB COC[C@](C)(C#N)NC(=O)c1ccc(N(C)C)cc1F 95434110 UWSWWYFUYKKQON-AWEZNQCLSA-N 279.315 1.550 30 40 CDEB CCCN(C)S(=O)(=O)/N=C(\O)c1cccn1C1CC1 97049085 KJQJDNPFFTTWLW-UHFFFAOYSA-N 285.369 1.714 30 40 CDEB COCCN/C(=N/C1CC1)NCCOc1ccccc1 72271820 ZAHAAJDPMGEEST-UHFFFAOYSA-N 277.368 1.409 30 40 CDEB C[C@H](NCC(=O)NC1(C#N)CCCC1)[C@@H](C)n1cccn1 75606629 IYADJMRUFVMISW-QWHCGFSZSA-N 289.383 1.375 30 40 CDEB N#Cc1cccc(CNCCc2cccc(C(N)=O)c2)c1 78553627 KGDBQFNHBSXMMZ-UHFFFAOYSA-N 279.343 1.989 30 40 CDEB O=C1CC(c2cccc(Cl)c2)CC(=O)C1=C1NCCN1 20674348 IJXSZXCAXCPQDJ-UHFFFAOYSA-N 290.750 1.760 30 40 CDEB CC(=O)C1=C(C)NC(=N)N[C@H]1c1ccc(N(C)C)cc1 33688839 YZBUZGWYWOLKLL-AWEZNQCLSA-N 272.352 1.784 30 40 CDEB CC(C)(C)OC(=O)N[C@]1(C=O)CC[C@H](S(C)(=O)=O)C1 217941007 UKFJLBQIKCTFRU-JOYOIKCWSA-N 291.369 1.046 30 40 CDEB CC/N=C(\NCC)NCC1CCC2(CC1)OCCO2 193044733 AGVKGTSWCJDULC-UHFFFAOYSA-N 269.389 1.495 30 40 CDEB N#CCN1CCC(CNC(=O)c2ccncc2F)CC1 96449623 NZVRCWMIVFHULM-UHFFFAOYSA-N 276.315 1.186 30 40 CDEB N#Cc1c[nH]c(=Nc2cccc([C@@H]3CCCN3)n2)s1 585291172 MPAGMIRZJSIEIJ-JTQLQIEISA-N 271.349 2.000 30 40 CDEB COC[C@]1(C)C(=O)[C@@H](C#N)CN1C(=O)OC(C)(C)C 953037522 WZWHQZDLPMCYJH-TVQRCGJNSA-N 268.313 1.351 30 40 CDEB CS(=O)(=O)[C@@H]1CCC[C@H](Nc2nccnc2C#N)C1 77235641 VHZLSHNCOGJVTD-VHSXEESVSA-N 280.353 1.116 30 40 CDEB CCOC(=O)[C@@H](C#N)c1ncc(Br)cn1 15042919 ZEGHGHAHJGTOPM-ZETCQYMHSA-N 270.086 1.409 30 40 CDEB COC[C@H]1CN(c2ccc(C#N)cc2F)CCO1 76063984 DYEHZXGMSVTRFO-LLVKDONJSA-N 250.273 1.549 30 40 CDEB O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccccc1O 1857590 GRPIWYDIKXDVSR-GZTJUZNOSA-N 294.314 1.750 30 40 CDEB N#Cc1ccc(OCC(=O)Nc2ncccn2)cc1 3258507 WLXPAKZWLBZEJC-UHFFFAOYSA-N 254.249 1.366 30 40 CDEB Cc1ccnc(NS(=O)(=O)c2cccc(C#N)c2)n1 97114330 DWHLIVMRJGTDEH-UHFFFAOYSA-N 274.305 1.458 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1CCCN1C 58166209 ABZAWUJQHDEPIS-GXTWGEPZSA-N 287.363 1.536 30 40 CDEB C#CCOC(=O)c1nn(-c2ccc(C)cc2C)nc1C 60696464 QAPMPXSZVWWSAR-UHFFFAOYSA-N 269.304 1.983 30 40 CDEB N#Cc1cccnc1NC[C@@H]1CCN(CCn2cccn2)C1 65514416 CMZXECKNOWPRAQ-AWEZNQCLSA-N 296.378 1.584 30 40 CDEB C[C@@H]1Cc2ccccc2N1CC(=O)N(C)CCC#N 16382021 LITWRHHVEABELF-GFCCVEGCSA-N 257.337 1.810 30 40 CDEB N#Cc1nccnc1NC[C@@H](Cc1ccc(F)cc1)C(N)=O 71803795 YAHJKMRIKALNJI-LLVKDONJSA-N 299.309 1.243 30 40 CDEB COC(=O)CN(CC#N)C(=O)c1ccc2c(c1)CCCC2 83891268 JNQANFAKBQEIPT-UHFFFAOYSA-N 286.331 1.704 30 40 CDEB C[C@H](O)CN1CCC(CNc2ncccc2C#N)CC1 69394153 GANZYIUJGUOOAW-LBPRGKRZSA-N 274.368 1.458 30 40 CDEB COC(=O)COC(=O)c1c(C)oc(-n2cccc2)c1C#N 22988448 NYEMVWJXWQFIPT-UHFFFAOYSA-N 288.259 1.580 30 40 CDEB C[C@H](C#N)NS(=O)(=O)c1ccc(C(F)(F)F)cc1 89368628 VNECUJIQJJJZMI-SSDOTTSWSA-N 278.255 1.896 30 40 CDEB COC(=O)[C@@H]1CN(Cc2ccccc2C#N)C[C@@H](C)O1 89496947 NVWNAUUCFSJPHF-RISCZKNCSA-N 274.320 1.321 30 40 CDEB Cc1nc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)ccc1C#N 89509581 WKDBYPGDJHQSQT-CVEARBPZSA-N 293.326 1.650 30 40 CDEB CCc1ccc([C@]2(O)CC(C)=NN2C(=O)CC#N)cc1 408563607 PXKAKSQAJDZSCK-OAHLLOKOSA-N 271.320 1.916 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)C1(C#N)C#N 218316127 FGRCBSZIXJWATR-QWHCGFSZSA-N 274.345 1.929 30 40 CDEB COCc1cccc(Cn2cc(C#N)c(O)nc2=O)c1 48252185 ARESNQLNAOOCEI-UHFFFAOYSA-N 271.276 1.015 30 40 CDEB C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1 96056386 KXSXZTCBVFYQDP-BZUAXINKSA-N 291.395 1.745 30 40 CDEB CC/C(C[C@@](O)(c1nccn1C)C(F)(F)F)=N\O 40556179 SZQDZJVIOHMNNT-NEFPKRPYSA-N 265.235 1.800 30 40 CDEB O=C1Nc2ccccc2/C1=N\N1C(=O)c2ccccc2C1=O 181645 PKBGCTPSZGZZRK-UHFFFAOYSA-N 291.266 1.639 30 40 CDEB Cc1ccc(N/N=C(\C#N)C(=N)N2CCOCC2)cc1 2294690 XRQORULPOMYQFG-BLOLUTEISA-N 271.324 1.596 30 40 CDEB CC1=CC(=O)C2=C(C)C[C@@H](O)[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12 586507 YMUOZXZDDBRJEP-RNDSYQBISA-N 262.305 1.390 30 40 CDEB N#Cc1cccnc1N(CCO)CCc1ccccc1 76064161 ZFJVXVZBMUIJAU-UHFFFAOYSA-N 267.332 1.995 30 40 CDEB Cc1cccc[n+]1CC(=O)c1ccc2c(c1)OCCO2 1827234 KKVWDCCRVRAQMS-UHFFFAOYSA-N 270.308 1.937 30 40 CDEB CS[C@H](C)/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 48519529 DUPVLEYPSXPQBP-MRVPVSSYSA-N 284.362 1.955 30 40 CDEB CC(C)c1nc(OCC(N)=O)c(C#N)c2c1CCCC2 13730196 DECVJRPFUMVQBZ-UHFFFAOYSA-N 273.336 1.820 30 40 CDEB CN1CCc2ncnc(N(C)Cc3cccc(C#N)c3)c2C1 65491729 IRUPRMREOFFAFY-UHFFFAOYSA-N 293.374 1.973 30 40 CDEB N#CCN(CC#N)C(=O)[C@H]1Cc2cc(Cl)ccc2O1 65595877 BMBPZGAHBISQHL-GFCCVEGCSA-N 275.695 1.519 30 40 CDEB COC(=O)c1ccc(N2CCN(CC#N)[C@H](C)C2)cc1 65565718 MTVCYWSNZFWUTE-GFCCVEGCSA-N 273.336 1.507 30 40 CDEB N#Cc1cccc(CSc2nc(N)cc(N)n2)c1 7692718 VVPWYWWUJQEMDX-UHFFFAOYSA-N 257.322 1.805 30 40 CDEB C=CCC[C@H](C)N1CCN(CC(=O)NC2CC2)CC1 91506600 NCCGGJVRUAGGNB-ZDUSSCGKSA-N 265.401 1.237 30 40 CDEB O=C(O)C(C(=O)C(F)(F)F)=C1SCCS1 62716044 NDHLCTITKMMANY-UHFFFAOYSA-N 258.242 1.894 30 40 CDEB N#C[C@@H]1COCCN1C(=O)[C@H]1CCOc2ccccc21 84578890 ZMBOPBXOEZNXRQ-YPMHNXCESA-N 272.304 1.304 30 40 CDEB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1ncccc1C#N 71880198 XQYIHOVQVKESPM-GJZGRUSLSA-N 284.363 1.933 30 40 CDEB C=CCNC(=O)CSc1ccc(S(C)(=O)=O)cc1 71851055 WCEWRRVFDYREPB-UHFFFAOYSA-N 285.390 1.484 30 40 CDEB CO[C@H](C)c1noc(Cn2ccc(C)c(C#N)c2=O)n1 97114955 KRKXGXXGNICPNK-SECBINFHSA-N 274.280 1.167 30 40 CDEB Cc1cc(C(=O)NC2(C#N)CCSCC2)n(C)n1 95440089 PBUJQDDNGKXDID-UHFFFAOYSA-N 264.354 1.248 30 40 CDEB CO[C@]1(C)C[C@@H](NC(=O)N2CCO[C@H](C#N)C2)C1(C)C 74942697 WOXGXQNZFNQJJN-JTNHKYCSSA-N 281.356 1.124 30 40 CDEB CC(C)OC(=O)N1CCC(Nc2nccnc2C#N)CC1 79035011 BJBWAMFZPSJXML-UHFFFAOYSA-N 289.339 1.770 30 40 CDEB N#CCN(C1CC1)[C@@H]1CCN(CC(F)(F)F)C1=O 78921946 USPGDRVRYLWSJK-SECBINFHSA-N 261.247 1.138 30 40 CDEB C=CCc1cc(CN2CCOCC2)c(O)c(OC)c1 31637915 UPCZNIJXFFIBBU-UHFFFAOYSA-N 263.337 1.962 30 40 CDEB Cc1ccc([C@](C)(O)CNC(=O)C2(C#N)CCCC2)o1 80901767 ZEJHPZSTJNXRNG-CQSZACIVSA-N 276.336 1.996 30 40 CDEB Cc1ocnc1C/N=C(/O)N[C@@H](C)c1cnn(C)c1 329096104 BOOTYRXLUIKGDS-QMMMGPOBSA-N 263.301 1.481 30 40 CDEB CCn1nc(OCc2cccc(OC)c2)c(C#N)c1N 225830341 KFXWFMUJMNSKRY-UHFFFAOYSA-N 272.308 1.944 30 40 CDEB C=CCN1CCC(NC(=O)c2ccnn2CCC)CC1 96182301 MLLMQHUYOVKPEN-UHFFFAOYSA-N 276.384 1.673 30 40 CDEB C[C@H](OC[C@H]1CO1)c1ccc(S(C)(=O)=O)cc1 95096345 LJATZALOQOIUPK-ONGXEEELSA-N 256.323 1.567 30 40 CDEB O=C1N[C@@H](c2cccnc2)C(C(=O)c2ccccc2)=C1O 5409245 YELXCYIVUPYMES-ZDUSSCGKSA-N 280.283 1.948 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)F 5722683 QWUQUNAWYYMGST-UHFFFAOYSA-N 259.143 1.967 30 40 CDEB C=CCNC(=O)[C@H]1C=CCN1C(=O)c1ccc(F)cc1 19016075 LJQBXDACMCXIGJ-CYBMUJFWSA-N 274.295 1.509 30 40 CDEB CCOC(=O)[C@@H](C#N)[C@H]1C(=O)N(C)c2ccccc21 100620791 KMYZEJMZUPMXPJ-JQWIXIFHSA-N 258.277 1.449 30 40 CDEB in-vitro N#CC1(C#N)[C@@H](c2ccccc2)CC(=O)C[C@]1(C#N)C(N)=O 503689 DJSMBYKYFPNECP-HIFRSBDPSA-N 292.298 1.162 30 40 CDEB N#Cc1cnc(SC[C@@H]2CCCCO2)nc1N 22132835 GTBNXDCGACATIP-VIFPVBQESA-N 250.327 1.592 30 40 CDEB N#Cc1cccnc1N1CCn2c(nnc2C2CC2)C1 78787855 BCBHWMOFGMDTTA-UHFFFAOYSA-N 266.308 1.442 30 40 CDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1cc(C)cc(C)c1 103502965 YOKIBJVTUZPYJK-TZMCWYRMSA-N 288.347 1.777 30 40 CDEB C[C@H](NC(=O)NCCCn1cncn1)c1ccc(C#N)cc1 48304358 UPOPZNHVGRCRNG-LBPRGKRZSA-N 298.350 1.600 30 40 CDEB CCc1noc(CN2CCN(c3cc(C#N)ccn3)CC2)n1 29451544 BIEXHDUPYQJGRV-UHFFFAOYSA-N 298.350 1.221 30 40 CDEB O=C/C(=N\Nc1ccccc1)C(=O)c1ccncc1 13144161 ZZDNGTPVVJMDGJ-GHRIWEEISA-N 253.261 1.931 30 40 CDEB C/C(=N/Nc1ccc2nncn2n1)c1ccc(N)cc1 4869778 PYWWLIFUFXKXNV-SXGWCWSVSA-N 267.296 1.543 30 40 CDEB N#Cc1cccnc1N1CCO[C@@H](Cn2cccn2)C1 69392251 AVLMUJOUMAWFKX-CYBMUJFWSA-N 269.308 1.055 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1ccc2c(c1)OCCO2 8377728 KRWDIHPBACQHRQ-YFHOEESVSA-N 264.233 1.255 30 40 CDEB Cc1ccnc2nc(C(=O)N[C@H](C#N)CC(C)C)nn12 69520855 UTLRDBLCCXYNBX-JTQLQIEISA-N 272.312 1.101 30 40 CDEB N#Cc1c[nH]c(C(=O)NCCCNC2CCCCC2)c1 84056949 LCUDCHYGFCBNQD-UHFFFAOYSA-N 274.368 1.929 30 40 CDEB N#Cc1cccc(C(=O)NCC#CCN2CCCCC2)c1 75164785 KPZPHSBIAKNPEO-UHFFFAOYSA-N 281.359 1.777 30 40 CDEB C=CCNC(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2 80345197 QYGFHMYRVYRIRG-NWDGAFQWSA-N 259.305 1.864 30 40 CDEB O=C(NO)c1ccc([N+](=O)[O-])cc1Br 226289843 CUBOFJNMJSLLON-UHFFFAOYSA-N 261.031 1.476 30 40 CDEB C=CCO[C@@H]1C[C@H]2CN(Cc3nccs3)CCN2C1 96054974 PXTUZUPJWZYRDH-QWHCGFSZSA-N 279.409 1.604 30 40 CDEB N#Cc1cccnc1NCCCOC1CCOCC1 78338973 LXJJWUUAJYHNBR-UHFFFAOYSA-N 261.325 1.951 30 40 CDEB CC(C)(C#N)COC(=O)c1ccc(-n2cnnc2)cc1 96500716 KONXPVDAGUMNJQ-UHFFFAOYSA-N 270.292 1.974 30 40 CDEB O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1Br 220525 QPGLKYYVOZHTKK-YIXHJXPBSA-N 296.084 1.831 30 40 CDEB CCOc1cc(/C=N/N=C(\S)NC)cc([N+](=O)[O-])c1O 19793751 LQIKUNSBCAMEBB-AWNIVKPZSA-N 298.324 1.538 30 40 CDEB CC[C@@H](C#N)C(=O)N[C@@H](C(=O)OC)c1ccccc1 50512633 PMWZUKNDQCFLLZ-CMPLNLGQSA-N 260.293 1.567 30 40 CDEB C=CCNC(=O)c1ccc(=O)n(Cc2ccccc2)c1 3041288 VMDXLTADKNQTIS-UHFFFAOYSA-N 268.316 1.812 30 40 CDEB CC(C)NC(=O)[C@@H](C#N)C(=O)[C@@H](C)Oc1cccc(C#N)c1 103789577 OXBKKRWQOYPBER-RISCZKNCSA-N 299.330 1.559 30 40 CDEB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@@H]21 4530758 HQTCRHINASMQOA-LQSBQDLSSA-N 264.277 1.239 30 40 CDEB O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1CCN(c2ccccn2)CC1 100950399 RWJDQRPOUUEVIP-ZHMFERHZSA-N 286.379 1.832 30 40 CDEB CCC/N=C(/NCCOC)NCc1ccsc1 95405058 CRSIDPAKRKJKOH-UHFFFAOYSA-N 255.387 1.840 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@H]1CCN2Cc1csc(C)n1 107251637 VGAYUIJMRGYYBB-CHWSQXEVSA-N 277.393 1.813 30 40 CDEB CN(CCC#N)S(=O)(=O)N(C)Cc1ccccc1 28082789 FEVZROBIOPMXBM-UHFFFAOYSA-N 267.354 1.209 30 40 CDEB CC[C@](C)(O)C#CCOCOCC#C[C@@](C)(O)CC 2288840 POJYGYITCXMBHZ-GJZGRUSLSA-N 268.353 1.306 30 40 CDEB CS(=O)(=O)c1nccn1Cc1ccccc1C#N 96444630 IVFBZXSZTBWLNP-UHFFFAOYSA-N 261.306 1.207 30 40 CDEB CC(C)[C@H](CCO)NC(=O)NCc1cccc(C#N)c1 73629755 CAUOTTDODYQHKR-AWEZNQCLSA-N 275.352 1.764 30 40 CDEB CCN(C[C@H](C)C#N)[C@@H](C)c1nc(N)nc(N(C)C)n1 95978658 UZZQRISZNWDDEC-ZJUUUORDSA-N 277.376 1.062 30 40 CDEB COc1cccc([C@@H](O)C(=O)N[C@@H](C#N)C(C)(C)C)c1 95979478 WFWIYQFSSDIQPI-QWHCGFSZSA-N 276.336 1.783 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)C1(C#N)C#N 218355386 UCFZAHLAQOZEMF-RYUDHWBXSA-N 278.308 1.760 30 40 CDEB C[C@@H](Cn1cccn1)NS(=O)(=O)c1ccc(C#N)cc1 44936006 WIDHRXOLQDXOQQ-NSHDSACASA-N 290.348 1.122 30 40 CDEB C=CCNS(=O)(=O)c1ccc(NCC)c(C(=O)O)c1 217714760 BUGAPMQFNYOKAT-UHFFFAOYSA-N 284.337 1.281 30 40 CDEB COC(=O)/C(=N/Nc1ccccc1C(=O)OC)C(C)=O 13582241 TWOXTLOXVDHOER-RVDMUPIBSA-N 278.264 1.003 30 40 CDEB C/C(=N\NC(=S)N1CCCCC1)c1cccc[n+]1[O-] 5496050 GKCMNVUSRYGEMB-SDNWHVSQSA-N 278.381 1.404 30 40 CDEB COc1cc(C2C(C#N)(C#N)C2(C#N)C#N)ccc1O 96336937 MVUOCYAYTNRFNV-UHFFFAOYSA-N 264.244 1.565 30 40 CDEB CN1CC2(CCN(C(=O)C3(C#N)CCCC3)CC2)CC1=O 1565544102 DEEVUJLANKVNCR-UHFFFAOYSA-N 289.379 1.541 30 40 CDEB CNC(=O)O/N=C(\C(C)=O)[C@H]1[C@H](CC#N)C1(C)C 4844176 LHAIGHWBAZMTTB-RNHPDXJNSA-N 251.286 1.473 30 40 CDEB N#C[C@H](C(=O)N1CCOCC1)C(=S)Nc1ccccc1 551820 WZUXOZCNJMNIKB-LBPRGKRZSA-N 289.360 1.424 30 40 CDEB C=CCN(CC=C)S(=O)(=O)c1cccc(C(=O)O)c1 1760505 UJYUQKJEZZFZGU-UHFFFAOYSA-N 281.333 1.748 30 40 CDEB C=CC[N+]12COC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)OC2 4311031 HSVKZHCWWVPPMF-ADTLFGHVSA-N 277.300 1.983 30 40 CDEB C=Cn1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1 4672251 GXWQFGJGUDLCNO-UHFFFAOYSA-N 258.257 1.667 30 40 CDEB C/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C 101128165 DYMQNBLTYKJFQK-NJERVBSYSA-N 277.349 1.575 30 40 CDEB N#Cc1cccc(NC(=O)COc2cccnc2[N+](=O)[O-])c1 12641781 VFPNJCMCRXCQIU-UHFFFAOYSA-N 298.258 1.879 30 40 CDEB COc1ccc(S(=O)(=O)N[C@H](C)C#N)c(C)c1 57539703 MKZRKZPHOMUQAY-SECBINFHSA-N 254.311 1.194 30 40 CDEB CC(C)n1c(S)nnc1CNC(=O)C(C)(C)C#N 108898796 VEIKTHMXQBNFRN-UHFFFAOYSA-N 267.358 1.314 30 40 CDEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(C)cc1 101440574 VAODECBVRRXLHU-GDNBJRDFSA-N 275.337 1.225 30 40 CDEB CN1CC[C@@H](C/N=C(\N)N2CCOCC2)c2ccccc21 170907672 ZDTDZYGJXPPPLM-ZDUSSCGKSA-N 288.395 1.257 30 40 CDEB N/C(CN1CCCCCC1)=N\OCC(=O)NC1CCCC1 65576005 KVFWVKHDTGBDJU-UHFFFAOYSA-N 296.415 1.210 30 40 CDEB NS(=O)(=O)c1ccc(N/N=C/c2ccncc2)cc1 5754222 NGAFNXJHMAYXMD-OQLLNIDSSA-N 276.321 1.175 30 40 CDEB CCOCCN1CCN(Cc2cccc(C#N)c2)CC1 69655523 QNBHNJPRAMSXAM-UHFFFAOYSA-N 273.380 1.712 30 40 CDEB N#CCCN(CCC#N)C(=O)CNc1ccc(F)c(C#N)c1 95414060 HSAKTKWCFWPWGO-UHFFFAOYSA-N 299.309 1.765 30 40 CDEB C=CCS(=O)(=O)/N=C(\O)c1sc(C)nc1C 89286987 BHNUVNHNXJYYEC-UHFFFAOYSA-N 260.340 1.580 30 40 CDEB C=C(C)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 486036 IQIHVBWEZDWFGF-NEPJUHHUSA-N 258.321 1.370 30 40 CDEB biogenic CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(=O)O 218350130 OAEXGJZQVNPESP-CKYFFXLPSA-N 299.735 1.445 30 40 CDEB C[S@@](=O)c1nncn1CCCOc1ccc(C#N)cc1 78995837 VVFDUNQCGHHKNT-FQEVSTJZSA-N 290.348 1.356 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)C[C@H](C)c1ccccc1OC 78411081 KRBRDHHQWUYVAG-JQWIXIFHSA-N 274.320 1.644 30 40 CDEB C[C@H](CC(=O)N1CCN(C(=O)CC#N)CC1)c1ccccc1 252489238 JMDYTVPQSGSZTC-CQSZACIVSA-N 299.374 1.765 30 40 CDEB C#CCN(CC#C)S(=O)(=O)c1cccc(C(=O)CC)c1 89941800 IWKBOOKQVVTVBC-UHFFFAOYSA-N 289.356 1.536 30 40 CDEB O=C(CCSCCC(=O)OCCS)OCCS 5113794 FZSIEPOWYMJQCT-UHFFFAOYSA-N 298.451 1.446 30 40 CDEB O=P(O)(O)C(F)(F)C(F)(F)C(F)(F)F 5494302 XOCOKKRWJNSWQZ-UHFFFAOYSA-N 250.006 1.955 30 40 CDEB N#Cc1ccc(CN2CCO[C@H](C(=O)N3CCCC3)C2)cc1 1889119568 HJJIXRSIJXOEJX-INIZCTEOSA-N 299.374 1.381 30 40 CDEB C[C@H](CC/N=C(/N)N1CCOCC1)c1ccccc1 225547601 ZXOUQTFXCKBNCU-CYBMUJFWSA-N 261.369 1.827 30 40 CDEB N#Cc1ccnc(N2CCC[C@H](NC(=O)C3CC3)C2)c1 2086875418 FZEVRCCZZXWGKL-ZDUSSCGKSA-N 270.336 1.448 30 40 CDEB C=CCn1c(C)nnc1S[C@@H](CC)C(=O)OC 40477436 PRKUHFJUQYBMBJ-VIFPVBQESA-N 255.343 1.816 30 40 CDEB Oc1c(Cl)cc(/C=N\Nc2nnn[nH]2)cc1Cl 100949464 VOOFZGBSPCBRAT-JYOAFUTRSA-N 273.083 1.658 30 40 CDEB CCOC(=O)/C(Cc1ccccc1[N+](=O)[O-])=N\O 104251914 WDHQUAMJCNXGLN-XFXZXTDPSA-N 252.226 1.531 30 40 CDEB CC[C@@H](C)NC(=O)CO/N=C/c1ccc(C(=O)OC)cc1 3319472 IJHTTWDBWHRMND-LKBVRNOZSA-N 292.335 1.738 30 40 CDEB Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)NCCCC#N)cc1 96009684 MKDUGHJKLPFRCL-OAHLLOKOSA-N 299.374 1.906 30 40 CDEB N#CC1(NC(=O)COc2ccccc2[N+](=O)[O-])CCCC1 6879548 WQOXYJJXEVDLPW-UHFFFAOYSA-N 289.291 1.926 30 40 CDEB COC(=O)[C@@]1(C#N)[C@@H](C(=O)c2ccccc2)C1(C#N)C#N 96336119 ITNDKBJAWXCAIC-SWLSCSKDSA-N 279.255 1.216 30 40 CDEB C=CCN(CC=C)C(=O)[C@H]1CC(=O)N(C(C)(C)C)C1 8218918 SPAZGQPYHGHIBK-LBPRGKRZSA-N 264.369 1.834 30 40 CDEB CCO[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 69617417 NAEVVKBHTOICPX-NEPJUHHUSA-N 294.332 1.628 30 40 CDEB N#Cc1ccc(N2CCCN(C(=O)[C@@H]3CCOC3)CC2)cc1 71834669 FQXYUNNZFYXWLE-OAHLLOKOSA-N 299.374 1.633 30 40 CDEB N#C[C@H]1CSCCN1C[C@@H](O)COc1ccccc1 95462687 XOEHRZZSZCGFHA-QWHCGFSZSA-N 278.377 1.367 30 40 CDEB N#CC1(NC(=O)CC(F)(F)F)CCSCC1 95440102 WYXNNWSQHNVZMJ-UHFFFAOYSA-N 252.261 1.844 30 40 CDEB N#Cc1ccc(CNC2(C(N)=O)CC2)c(Br)c1 97110462 YIWJCOBHJLRBGR-UHFFFAOYSA-N 294.152 1.428 30 40 CDEB C#CCN(CC#C)C(=O)c1ccc(OC(C)(C)C)nc1 95993899 VZGVFQOQHFTLDL-UHFFFAOYSA-N 270.332 1.968 30 40 CDEB Cc1noc(C)c1CO/N=C(/N)Cc1cccnc1 89506494 DCWMZFQPLGCZLN-UHFFFAOYSA-N 260.297 1.718 30 40 CDEB Cc1noc([C@H]2COCCN2Cc2ccc(C#N)s2)n1 188467154 ZVNGHVRFWCWEHP-GFCCVEGCSA-N 290.348 1.885 30 40 CDEB C=C(C)CN1CCN(C(=O)c2cc(C(C)C)nn2C)CC1 72398284 HTUCPLFNEBWPNC-UHFFFAOYSA-N 290.411 1.877 30 40 CDEB N#Cc1ccc(OCC(=O)N2CCCSCC2)cc1 48045939 COSZNQDQUBSYRJ-UHFFFAOYSA-N 276.361 1.903 30 40 CDEB C#CCOC(=O)c1cc(NC)ccc1N1CCN(C)CC1 226278151 MFURTDOOLQZAAH-UHFFFAOYSA-N 287.363 1.270 30 40 CDEB CN1C=CC(=CC=c2ccc3c(n2)C(=O)C=CC=3)C=C1 584905979 HHGAYQPAYNERKL-UHFFFAOYSA-N 262.312 1.294 30 40 CDEB N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)C3CC3)C2)c1 1776001324 MFZLGMCWJFXHQN-CYBMUJFWSA-N 285.347 1.981 30 40 CDEB Cc1ncnc(N2CCN(c3ncccc3C#N)CC2)c1F 1776009869 VLIPBFWLVZXDIL-UHFFFAOYSA-N 298.325 1.517 30 40 CDEB C=CCNC(=O)NC(C)(C)CNC(=O)OC(C)(C)C 79106474 HBAFCRDOQDUAEN-UHFFFAOYSA-N 271.361 1.775 30 40 CDEB C=CCNC(=O)CN1CCN([C@H](C)c2ccsc2)CC1 97142274 RJYLAQSOOZKSGQ-CYBMUJFWSA-N 293.436 1.729 30 40 CDEB COc1ccnc(N2CCN(c3cnccc3C#N)CC2)n1 269996835 WPBQWIXNMVPJEN-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB N#CCC(=O)N1N=C2CCCC[C@H]2[C@]1(O)C(F)(F)F 5008196 WBVQGOPHIMCBSN-XCBNKYQSSA-N 275.230 1.539 30 40 CDEB C[C@H]1CN([C@@H](C)C(=O)Nc2ccc(C#N)cc2)C[C@@H](C)O1 13163723 OOZZZEMBFUTHGX-XQQFMLRXSA-N 287.363 1.994 30 40 CDEB COc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1O 17014813 QTLSIWUYSUDJOH-VGOFMYFVSA-N 274.280 1.239 30 40 CDEB CC(=O)C1=C(O)C(=O)N([C@@H](C)C(=O)O)[C@H]1c1ccccc1 20112655 PVIOMRJMVNJYNK-UFBFGSQYSA-N 289.287 1.444 30 40 CDEB biogenic O/N=C(\Cc1cscn1)c1ccc(O)cc1O 100684113 HJSWDPMDSPLRJI-JLHYYAGUSA-N 250.279 1.975 30 40 CDEB NC(=S)N/N=C/c1cc(Cl)ccc1[N+](=O)[O-] 2751661 KIMQMUNCJGCJQU-NYYWCZLTSA-N 258.690 1.415 30 40 CDEB CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc([N+](=O)[O-])o1 6263539 PYHUZYUTAYPPRD-SNVBAGLBSA-N 281.293 1.570 30 40 CDEB CCO[C@@H]1N(CC)C(=O)C(C#N)=NN1c1ccc(C)cc1 1408844 LMBGTESPESIALO-OAHLLOKOSA-N 286.335 1.863 30 40 CDEB CC(C)(C)C(=O)C(=O)/C=C(\O)C(=O)Nc1nccs1 104829309 YNMNIQMCDFXLOO-VURMDHGXSA-N 282.321 1.708 30 40 CDEB COCCNCC(=O)Nc1ccc(C#N)c(Cl)c1 2645170 DWYJSKICZQVNTO-UHFFFAOYSA-N 267.716 1.386 30 40 CDEB Cc1cccc(C(=O)N[C@H](C(=O)OCC#N)C(C)C)c1 14638420 JUYLYKRAXVGWHM-ZDUSSCGKSA-N 274.320 1.816 30 40 CDEB CCC(=O)N1CCC[C@H](C(=O)N(C)C2(C#N)CCC2)C1 66321626 HQYILVDPELYYTP-LBPRGKRZSA-N 277.368 1.540 30 40 CDEB C=C(C)COCCNC(=O)N1CCC[C@@H]2CN(C)CC[C@@H]21 97049529 XZGQORJHCCFCKB-CABCVRRESA-N 295.427 1.705 30 40 CDEB Cc1nn(Cc2cccc3c2OCCO3)c(N)c1C#N 89520840 LXPLDGSSTUUWIK-UHFFFAOYSA-N 270.292 1.465 30 40 CDEB Cc1ncnc2c1ncn2/N=C\c1ccc([N+](=O)[O-])cc1 31623578 ZDGGIBJWILNSQL-FMQZQXMHSA-N 282.263 1.925 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@]1(O)CO 31155859 MMMVWBXLRFTTSV-QMGNLALYSA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O 225658590 IMLPHWDQHQIESY-RWMBFGLXSA-N 297.763 1.949 30 40 CDEB Cc1c(Cc2ccccc2)c(O)n(N)c(=O)c1C#N 95097250 CZDQIQVMJUHGFP-UHFFFAOYSA-N 255.277 1.039 30 40 CDEB CC(C)(C)OC(=O)N1[C@H]2COC[C@H]1CC(C#N)C2 260175085 OWNPXSDMISCFNQ-GHMZBOCLSA-N 252.314 1.924 30 40 CDEB CCn1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)n1 96118978 UWOSJWMZOMAIMA-SNAWJCMRSA-N 274.276 1.766 30 40 CDEB CC1CCN(C(=O)CS/C(N)=N/C[C@@H]2CCCO2)CC1 29479022 SCDAGZZEJAVLKP-LBPRGKRZSA-N 299.440 1.472 30 40 CDEB C[C@@H](C#N)N1CCC([C@@](C)(O)C(F)(F)F)CC1 97161837 BJFSFAQYLZDFSR-WCBMZHEXSA-N 250.264 1.924 30 40 CDEB N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[C@@H](O)C2)cc1 95433205 SOJOIIFZPFCKAT-CHWSQXEVSA-N 294.376 1.388 30 40 CDEB CCOC(=O)/C(=N/Nc1ccccc1C)C(=O)C#N 1554503649 ZYSNGBXMMWPQIV-FOWTUZBSSA-N 259.265 1.419 30 40 CDEB COCOCC[C@H]1C=CC[C@H]2C(=O)C=C(OC)[C@H](O)[C@@]12C 5495796 XIZBYVIGQWQCLR-KNPMLCFXSA-N 296.363 1.670 30 40 CDEB Nn1cnnc1N/N=C\c1ccccc1C(F)(F)F 12473819 VUEXWIIFJZQXHX-WCSRMQSCSA-N 270.218 1.457 30 40 CDEB Cc1nc(C2=C(N)N(CC(C)C)CC2=O)sc1C 13691530 IFGQPJUNDKIOSD-UHFFFAOYSA-N 265.382 1.928 30 40 CDEB CN(CCn1cnc(C#N)c1C#N)c1ccccc1 97235204 NBBSRVCBFMSTBK-UHFFFAOYSA-N 251.293 1.763 30 40 CDEB C[C@H](OS(=O)(=O)c1ccccc1)C(F)(F)[N+](=O)[O-] 2831311 NJBLSDRCWPWUDI-ZETCQYMHSA-N 281.236 1.650 30 40 CDEB NC(=S)N/N=C/c1nccc2c(C(=O)O)cccc12 6513540 GSVQKYQAZGCFJO-GIDUJCDVSA-N 274.305 1.100 30 40 CDEB Cn1cc(C#N)cc1C(=O)N1CCC[C@H]1C(C)(C)O 95432277 LGZYHUOWAWLVLT-LBPRGKRZSA-N 261.325 1.272 30 40 CDEB C=CCNc1nc(N)c([N+](=O)[O-])c(NCc2ccco2)n1 5164220 QOLDTCHNOWXDOH-UHFFFAOYSA-N 290.283 1.770 30 40 CDEB CC(=O)[C@]1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-] 4314034 CSXZOGWWQNYZQR-LBPRGKRZSA-N 268.338 1.836 30 40 CDEB Cn1cc(-c2cccc(CN3CCO[C@H](C#N)C3)c2)cn1 93136095 SGFTUXMQZGCKLE-MRXNPFEDSA-N 282.347 1.811 30 40 CDEB CC(=O)O/N=C(\Nc1ccc(C)cc1C)c1nonc1N 17730133 UGRGVHVHVRVTTK-UHFFFAOYSA-N 289.295 1.605 30 40 CDEB CCCN/C(=N/C)NC[C@H]1COc2ccccc2O1 73509837 XMRYMLFXWADOPD-NSHDSACASA-N 263.341 1.401 30 40 CDEB C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccc(C#N)cc1 409376894 DWFGESKGQAQVBL-FOCJUVANSA-N 298.298 1.541 30 40 CDEB Cn1ccnc1N1CCN(c2cccc(F)c2C#N)CC1 77209545 MMAAPUGXDFOFSL-UHFFFAOYSA-N 285.326 1.757 30 40 CDEB N#C[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217997248 OXNLFGWCJKMBDZ-ZJUUUORDSA-N 256.714 1.107 30 40 CDEB C[C@H]1CN(C2CCN(c3ccc(C#N)nc3)CC2)CCO1 91453836 OJWCJXJQORDVBO-ZDUSSCGKSA-N 286.379 1.643 30 40 CDEB Cc1ccnc(N2CCN(c3cnccc3C#N)CC2)n1 565280897 LRFMWMGFFNXWQC-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB C[C@@H]1CN(c2ccccc2)C[C@@H](C)OS(=O)O1 5486526 DKUVKCAZLWMKLQ-GHMZBOCLSA-N 255.339 1.896 30 40 CDEB COC(=O)c1ccc(/C=N/n2c(C)nnc2S)cc1 5410252 VWJAJTGTCWVBFB-NTUHNPAUSA-N 276.321 1.544 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)COc1ccc(C(N)=O)cc1 6290107 WTDIDCQCBDAJDO-HNNXBMFYSA-N 289.335 1.219 30 40 CDEB CC(C)N1CCO[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]21 1565547743 RVJUDWHFPLDCLU-KBPBESRZSA-N 291.395 1.390 30 40 CDEB C=CCNC(=O)Cn1c(=S)[nH]c2ccccc2c1=O 3043417 OHBAHZWLLVKGIY-UHFFFAOYSA-N 275.333 1.361 30 40 CDEB Cc1cnc(OC2CCN(c3nccnc3C#N)CC2)nc1 594592230 RNWBCZZVNDBCKU-UHFFFAOYSA-N 296.334 1.495 30 40 CDEB C[C@]1(c2cccc(Cl)c2)NC(=O)N(CC#N)C1=O 40543423 ZHEIMTIEBRRTEX-GFCCVEGCSA-N 263.684 1.631 30 40 CDEB Cc1nc(C(=O)N[C@@H]2CCCc3c2cnn3C)ccc1C#N 24995687 YKCAGFTVUNYMEO-CYBMUJFWSA-N 295.346 1.803 30 40 CDEB N#Cc1ccc(OCC(=O)/N=C2/NCCS2)cc1 3222377 YQSXVYHZUMSQNX-UHFFFAOYSA-N 261.306 1.156 30 40 CDEB O=C(N[C@@]12CC[C@@H](O)[C@H](SC1)/C2=N/O)c1ccccc1 100576191 ZRAMYULQCSXFBX-DEVRGNESSA-N 292.360 1.256 30 40 CDEB COC(=O)C(=O)/C=C(/O)c1cccc([N+](=O)[O-])c1 100273946 NCGPYGZQDNIHJP-RMKNXTFCSA-N 251.194 1.236 30 40 CDEB CSc1nnc(C)c(=O)n1/N=C/c1ccccc1 28114158 VZFANMGIBKDVRZ-MDWZMJQESA-N 260.322 1.551 30 40 CDEB C=CCNC(=O)[C@H]1CC(c2cc(OC)ccc2OC)=NO1 5030746 DIHGTMLYEQXBOS-CQSZACIVSA-N 290.319 1.499 30 40 CDEB Cc1nc(S[C@H](C)C(=O)NC(N)=O)c(C#N)c(C)c1C 5089267 OEBIVJXNLCWYBZ-SECBINFHSA-N 292.364 1.554 30 40 CDEB N#C[C@H]1COCCN1C(=O)c1ccc2[nH]ccc2c1 96449658 AQJAEXNCJHNGFL-LBPRGKRZSA-N 255.277 1.532 30 40 CDEB N#Cc1ccc(CN2C(=O)[C@@H]3CCCN3C2=O)cc1 16346319 YLNZJWCFFDDIIE-LBPRGKRZSA-N 255.277 1.485 30 40 CDEB COCCN(CCC#N)S(=O)(=O)c1cccs1 69416895 GYTMHNSEHWKWJT-UHFFFAOYSA-N 274.367 1.299 30 40 CDEB CCN(CCC#N)S(=O)(=O)c1ccc([N+](=O)[O-])s1 69415900 WXEQJDGNAXSXEP-UHFFFAOYSA-N 289.338 1.581 30 40 CDEB N#Cc1ccc(CNC[C@@H]2CN(C3CC3)CCO2)cc1 69810557 WZYYQYVUDUCBFH-MRXNPFEDSA-N 271.364 1.511 30 40 CDEB C/C(=N\OCC(=O)NC1CCCCCC1)c1cnn(C)c1 95389805 OQABXWOSTSJBJN-LDADJPATSA-N 292.383 2.000 30 40 CDEB Cc1nc(C)n([C@@H]2CCCN(C(=O)C(C)(C)C#N)C2)n1 72235474 RHXBOZAPYXWYFL-GFCCVEGCSA-N 275.356 1.608 30 40 CDEB CC(C)(CCCN/C(N)=N/C1CC1)C1OCCO1 72301905 LZXPJKDEMYMUFN-UHFFFAOYSA-N 255.362 1.232 30 40 CDEB Cc1cc(C)nc([C@@H](C#N)C(=O)Nc2cccnc2)n1 89599275 RJZNCAFCTNEWEJ-GFCCVEGCSA-N 267.292 1.734 30 40 CDEB COc1ccc(NC(=O)[C@@H](C#N)Cc2cn(C)nc2C)cn1 61719639 KKXOQHCLWIXCGI-LLVKDONJSA-N 299.334 1.453 30 40 CDEB CC(=O)C1=C(OCC2CCC2)C=[S@](C)(=O)N=C1 218808478 VRLCENXGHQZRND-KRWDZBQOSA-N 255.339 1.362 30 40 CDEB COCCn1nc(OCc2ccc(C)cc2)c(C#N)c1N 225838088 SOSINDIYAKORMS-UHFFFAOYSA-N 286.335 1.871 30 40 CDEB COCCCNC(=O)CN(C)c1c(Cl)cccc1C#N 96429110 KKUPWVBLKDSWGT-UHFFFAOYSA-N 295.770 1.801 30 40 CDEB C#CC[C@H](N[C@@H](C)Cc1ccccc1SC)C(N)=O 95940875 FUSBVBLBDAJQFU-AAEUAGOBSA-N 276.405 1.806 30 40 CDEB COc1ccc(/C(C)=N/NC(=S)N(C)C)c(O)c1 5842530 CLWNQWBHUWAQFA-MDWZMJQESA-N 267.354 1.561 30 40 CDEB O=CN1CCN([C@H]2CCC=CCC/C2=N\O)CC1 16136406 UELRYSZGUNDMQL-DYUVYCLMSA-N 251.330 1.089 30 40 CDEB CCN(CC(=O)NC(C)C)Cc1ccc(C#N)cc1 7682197 KWBJXQQOYMULNA-UHFFFAOYSA-N 259.353 1.905 30 40 CDEB CC(C)(C)OC(=O)NC[C@@H](C=O)C[C@@H]1CCOC1 98095870 NXLSIUAMCGYUFH-QWRGUYRKSA-N 257.330 1.753 30 40 CDEB CCc1c(B2OC(C)(C)C(C)(C)O2)cnn1CCOC 1857794210 XLRKRJNPLGYOTD-UHFFFAOYSA-N 280.177 1.391 30 40 CDEB C[C@H]1OC/C(=C\C=C\N(C)C)C(=O)/C1=C/C=C/N(C)C 55484520 GSPOQVYWJHPESD-DFHYXTPJSA-N 276.380 1.978 30 40 CDEB CC(C)CN(CCC#N)C(=S)NCCN1CCOCC1 25285492 ZOKWOTDBIFOXOV-UHFFFAOYSA-N 298.456 1.065 30 40 CDEB N#CC1(C#N)C(c2ccc3c(c2)OCO3)C1(C#N)C#N 1643796 YEDFUKJABNHFLN-UHFFFAOYSA-N 262.228 1.580 30 40 CDEB N#Cc1ncn(Cc2ccn(-c3cccc(F)c3)n2)n1 58341826 NIRJOFBPVVZYQS-UHFFFAOYSA-N 268.255 1.523 30 40 CDEB Cc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1 12735305 KNNGITSUIZPPGH-UHFFFAOYSA-N 281.315 1.923 30 40 CDEB C[C@@H](CNC(=O)c1ccc(C#N)cc1)N1CCCC1 46408535 DEZOJFDOQGQQGN-LBPRGKRZSA-N 257.337 1.772 30 40 CDEB O=c1ccnc(N/N=C/c2ccc(Br)cc2)[nH]1 4159000 COBVZOWVFUMQES-VGOFMYFVSA-N 293.124 1.978 30 40 CDEB O=C(C[C@H]1S/C(=N\c2ccccc2)NC1=O)NC1CC1 4218714 LNODMCWZZCWRKU-LLVKDONJSA-N 289.360 1.574 30 40 CDEB COc1cccc(C(=O)O/N=C(\N)c2ccncc2)c1 4318653 SMOQTAUCHHFUTL-UHFFFAOYSA-N 271.276 1.568 30 40 CDEB Cc1nn(CCC#N)c(N)c1[C@@](C)(O)C(F)(F)F 6848459 JOVBBQDPSFZIKX-SECBINFHSA-N 262.235 1.457 30 40 CDEB O=C(NCC#Cc1ccccc1)N[C@@H]1CCCC[C@H]1O 69707927 ZLPAYPMWMGHDTQ-HUUCEWRRSA-N 272.348 1.641 30 40 CDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc2c(c1)OCO2 20503773 APLXYHQZRWARLP-HRCADAONSA-N 298.386 1.849 30 40 CDEB biogenic,in-vitro C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccn(C)n1 95451778 DYZSZJIMRQGSTE-LLVKDONJSA-N 284.319 1.375 30 40 CDEB COc1c(Br)cc(C#N)cc1CC(=O)O 225723775 KTYNDCDWQPFYKG-UHFFFAOYSA-N 270.082 1.956 30 40 CDEB C=CCOc1cccc(NC(=O)[C@H]2C[C@H]2C(=O)O)c1 192925205 ZJKSZTGAEPFOFY-NWDGAFQWSA-N 261.277 1.911 30 40 CDEB CC(C)[C@@H]1CN(C(=O)c2cnccc2C#N)CCCO1 332195849 ATEVBFBYVFPKLK-AWEZNQCLSA-N 273.336 1.840 30 40 CDEB Cc1cn2c(n1)CC[C@@H](Nc1ccc(C#N)nc1)C2 195575168 GDADTNHQWRHDTG-CYBMUJFWSA-N 253.309 1.885 30 40 CDEB C=C(Cl)CN1CCC2(CC1)[C@@H](O)C[C@@H]2OCC 96421796 BXOTVOGSDBOKCM-RYUDHWBXSA-N 259.777 1.991 30 40 CDEB C=CCN1CC[C@@H]2[C@H]1CCN2C(=O)c1cncc(C)c1 96184357 SQRYXYDXQDSPIE-HUUCEWRRSA-N 271.364 1.865 30 40 CDEB C#CC[C@@H](OC(=O)c1cnc2c(c1)nnn2C)C(C)(C)C 97103239 SMCMZUDPIYEDNU-GFCCVEGCSA-N 286.335 1.958 30 40 CDEB C[S@+](C(=S)NC#N)c1cccc([N+](=O)[O-])c1 604937804 UTGJOHIMRIXDNZ-INIZCTEOSA-O 254.316 1.557 30 40 CDEB Cc1ccc(-c2cc(/C(O)=N/S(C)(=O)=O)on2)cc1 48487182 SOJYBGIOFPJSRJ-UHFFFAOYSA-N 280.305 1.914 30 40 CDEB CN(Cc1ccco1)C(=O)CN1CCSC[C@@H]1C#N 95462689 DAUIBFUAFQXQEG-NSHDSACASA-N 279.365 1.179 30 40 CDEB C[C@@H](O)CN/C(=N/C[C@@H]1CCCO1)NCc1ccccc1 72722177 BVEAENUOCAAAFE-HIFRSBDPSA-N 291.395 1.282 30 40 CDEB N#Cc1ccc(N[C@@H]2CCC[C@H]2C(N)=O)c([N+](=O)[O-])c1 89768269 WQXPEMWIWAJLKA-NXEZZACHSA-N 274.280 1.532 30 40 CDEB N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1c1ccc(Cl)cc1 15230177 KDOBXQFTQMISCP-ZACCUICWSA-N 273.679 1.360 30 40 CDEB CCn1c(=O)c(C#N)c(-c2ccc(OC)cc2)n2cnnc12 5508770 ROOFEBVFCYBRAQ-UHFFFAOYSA-N 295.302 1.458 30 40 CDEB CCC/C=N\Nc1nc(=O)c(Cc2ccccc2)n[nH]1 13139070 PMEAYXFHZZBDEQ-DHDCSXOGSA-N 271.324 1.954 30 40 CDEB C/C(=C/c1ccccc1)C1[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 17124896 FHSMNIZJJDQWEB-NQGFGAQQSA-N 279.299 1.642 30 40 CDEB C[C@H]1C[C@H](NN(C)C)C(C#N)(C#N)[C@H](C)C1(C#N)C#N 19169242 HNRKSQOOEKHDGT-TUAOUCFPSA-N 270.340 1.164 30 40 CDEB Cc1cnn(CC2CN(C(=O)c3cccc(C#N)c3)C2)c1 1848835887 XZYVEDQNWIDNPE-UHFFFAOYSA-N 280.331 1.835 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCOCC1 10028954 GLFNETCEQSHOIG-NSHDSACASA-N 260.293 1.184 30 40 CDEB N#Cc1ncn(CC(=O)Nc2cc(F)ccc2F)n1 12791998 ZVLYBYKMNMWEJR-UHFFFAOYSA-N 263.207 1.067 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCC[C@@H]1CN 89091641 UALXBOOGQHUKGK-OLZOCXBDSA-N 293.392 1.272 30 40 CDEB N#Cc1cnn(-c2ccc(C(F)(F)F)cn2)c1N 125724 WEEMVZFMKZIUEU-UHFFFAOYSA-N 253.187 1.740 30 40 CDEB C=C(Cl)COC(=O)CNS(=O)(=O)c1cccs1 40510954 HFBQFVYWNSHLGR-UHFFFAOYSA-N 295.769 1.322 30 40 CDEB COC(=O)c1cc(C#N)c(S)nc1C(OC)OC 123950 YBUSLWAUDLOCIR-UHFFFAOYSA-N 268.294 1.320 30 40 CDEB CO[C@@H]1CC[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1 1852094 XJDHJEIADRDAQF-AAEUAGOBSA-N 286.349 1.852 30 40 CDEB NC(N)=Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 34212374 FODFMCSDPSILLD-UHFFFAOYSA-N 287.348 1.600 30 40 CDEB N#Cc1cn(-c2ccc(N3CCCCC3)cc2)c(=O)nc1O 48229545 PFFONRBEVBJFDF-UHFFFAOYSA-N 296.330 1.800 30 40 CDEB N#Cc1ccc(Sc2nnnn2C[C@@H]2CCCO2)nc1 58537184 WYOCTPMSBUDVFF-JTQLQIEISA-N 288.336 1.270 30 40 CDEB C[C@@H](c1ccccc1)N1C(=O)C(=O)N(CC#N)C1=O 27287995 YQTXEIFRQFBUQL-VIFPVBQESA-N 257.249 1.062 30 40 CDEB CC(=O)C(C(C)=O)C(=O)/C=C/c1ccccc1[N+](=O)[O-] 100988222 KNHKVCYKOPXAAZ-BQYQJAHWSA-N 275.260 1.971 30 40 CDEB C[C@@H](N)[C@@H]1CCCCN1S(=O)(=O)c1cccc(C#N)c1 63194119 WTAKGBNSJRYYQL-RISCZKNCSA-N 293.392 1.449 30 40 CDEB C[C@H](C#N)CN(C)C(=O)c1ccc(NC2CC2)nc1 49424597 OXWXHJAIMLPNFL-SNVBAGLBSA-N 258.325 1.888 30 40 CDEB C=CCNC(=S)N/N=C1\C(=O)N(C)c2ccccc21 6132335 QOHDCARYRHEBKC-PTNGSMBKSA-N 274.349 1.017 30 40 CDEB C=CC[C@H](C)[C@H](C)N1C[C@@H](C)O[C@@H](C(=O)OC)C1 97084482 NBJQJOUXAGRQAY-QNWHQSFQSA-N 255.358 1.849 30 40 CDEB CN(C)C1CCN(CC/N=C(\N)N2CCCCCC2)CC1 97015423 FBHHAYBXIIUHBT-UHFFFAOYSA-N 295.475 1.203 30 40 CDEB O=C1CN(C(=O)C#Cc2ccccc2)[C@@H]2CCCC[C@@H]2N1 89821595 PENKIVHWHVAVJW-LSDHHAIUSA-N 282.343 1.308 30 40 CDEB C/N=C1/S/C(=C/c2ccc(OC)c(O)c2)C(=O)N1C 408930066 RPVIITMVKIMUME-GYZZCKOYSA-N 278.333 1.933 30 40 CDEB N#Cc1cccc(-n2nc(C#N)n[n+]2-c2cccc(C#N)c2)c1 71255648 GQPNPULQBSUOER-UHFFFAOYSA-N 298.289 1.159 30 40 CDEB C=CCNC(=O)c1cccc(N2C(=O)CCC2=O)c1 45479902 RQOXSEBRBYHLDD-UHFFFAOYSA-N 258.277 1.256 30 40 CDEB COc1cnc(N/C(O)=N/[C@@H](C)c2nc(C)no2)s1 330724744 JGOFXLAHBQEKTO-YFKPBYRVSA-N 283.313 1.930 30 40 CDEB N#Cc1cccc(NC(=O)NC[C@@H](O)COCC2CC2)c1 58223649 IPNRWWIWIJYFMP-CQSZACIVSA-N 289.335 1.467 30 40 CDEB C=CCNc1nc(N)c([N+](=O)[O-])c(N2CCC[C@H](C)C2)n1 5164605 HLXOFSNLXLEFKV-VIFPVBQESA-N 292.343 1.801 30 40 CDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1cccc(F)c1 100162079 WPXKYMFOTMALLE-FPMFFAJLSA-N 298.277 1.014 30 40 CDEB C#CCNC(=O)[C@@H]1CSCN1C(=O)NC1CCCCC1 40556220 SZXDEYJKPVEIGB-LBPRGKRZSA-N 295.408 1.153 30 40 CDEB CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccccc1 101957171 PULDEHLJSHENHN-QXMHVHEDSA-N 284.362 1.327 30 40 CDEB C=CCNC(=O)N1CCN(C(=O)c2ccc(C)o2)CC1 69654630 UODGFOQZHCZRJX-UHFFFAOYSA-N 277.324 1.241 30 40 CDEB NC(=S)N/N=C/c1c(Cl)nc2sccn12 6599408 PMQUFDDJCXFSBT-XCVCLJGOSA-N 259.747 1.216 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)N(C)C1CCNCC1 70430842 BKVTYRBYVAUABW-UHFFFAOYSA-N 293.392 1.239 30 40 CDEB O=C1C(=CNCN2CCCC2)C(=O)c2ccccc21 101463089 FARMBNDKKYUVTK-UHFFFAOYSA-N 256.305 1.592 30 40 CDEB CC[C@@H](CO)NC(=O)CSCc1ccc(C#N)cc1 95350683 QIJTZRQJTITKDS-ZDUSSCGKSA-N 278.377 1.679 30 40 CDEB CC(C)C(=O)C1=C2SCCN2C(=O)[C@H]1CC(=O)O 103594599 VOBSPRBRNJHFJA-ZETCQYMHSA-N 269.322 1.103 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)Nc1ccc(C(N)=O)cc1 49211111 SZMSKNKSGQUZPV-SNVBAGLBSA-N 274.324 1.799 30 40 CDEB CNC(=O)NC(=O)CSc1nc(C)c(C)c(C)c1C#N 5172435 HYSJQECQTMOUGV-UHFFFAOYSA-N 292.364 1.426 30 40 CDEB C=CCN1CC2=C(C1=O)[C@H](c1ccccc1)NC(=O)N2C 4345085 AEUDERUKJSPYNO-AWEZNQCLSA-N 283.331 1.665 30 40 CDEB CNc1nc(C)nc(N/N=C/c2ccc(OC)cc2)n1 4832172 LZYUMSHUQCCCBK-OVCLIPMQSA-N 272.312 1.676 30 40 CDEB C=CCOCCCC(=O)N[C@H]1CCc2nc(C)cn2C1 72298552 DCQZLZFDCGCCLW-ZDUSSCGKSA-N 277.368 1.605 30 40 CDEB C#CCOc1ccc(F)cc1NC(=O)c1ccc(=O)[nH]c1 72295543 QUZFWIOXTZBOGE-UHFFFAOYSA-N 286.262 1.778 30 40 CDEB Cc1c(CN[C@H](C)c2nnc3n2CCCC3)cc(C#N)n1C 89536561 VLYQJNPIMQNOJW-LLVKDONJSA-N 298.394 1.984 30 40 CDEB CC1=CC(=O)[C@H]2C(C)(C)C[C@@H](O)C[C@]2(C)[C@]1(O)CO 35454927 MMMVWBXLRFTTSV-WCUVEOEZSA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro COc1ccc([C@@H]2[C@H](C=O)[C@@H]2S(C)(=O)=O)cc1 218078825 XPGLMNNWRCMFMV-TUAOUCFPSA-N 254.307 1.021 30 40 CDEB N#Cc1cc(N)c(N2CCOCC2)n1C1CCCC1 225868535 MNDUNSJPMNCBIW-UHFFFAOYSA-N 260.341 1.894 30 40 CDEB CN(C)C(=O)[C@H]1CCCN(c2ccc(C#N)cn2)C1 49480174 OVWKJOMMQCCDQJ-LBPRGKRZSA-N 258.325 1.258 30 40 CDEB CC(C)(C)OC(=O)NC[C@H](C=O)Cc1ccncc1 98095845 MTBLPAHUPOLEHE-GFCCVEGCSA-N 264.325 1.964 30 40 CDEB Cc1nnc(Oc2cccc(C(N)=O)c2)c(C#N)c1C 36393103 KMQVXFJANZWYTL-UHFFFAOYSA-N 268.276 1.856 30 40 CDEB COC1CCN(CCNC(=O)C#Cc2ccccc2)CC1 79999399 SBGOKAQPFYQWRU-UHFFFAOYSA-N 286.375 1.265 30 40 CDEB C=CCNCc1cc(Cl)c(OCC(N)=O)c(OC)c1 8470032 FACZYNXZBDDSGT-UHFFFAOYSA-N 284.743 1.488 30 40 CDEB Cc1cnc(C(=O)Nc2ccc(OCC#N)cc2)cn1 23150687 YQNQDBCVGHYBES-UHFFFAOYSA-N 268.276 1.940 30 40 CDEB CCOc1ccc(C(=O)/C=C(\O)C(=O)O)c(OC)c1 106679494 DGDWTWZJNSAKBT-XFFZJAGNSA-N 266.249 1.803 30 40 CDEB O=S1(=O)CC[C@@H](/N=C\c2ccccc2Cl)C1 102681630 CTMWGJPCHIIGBY-QVASGMJFSA-N 257.742 1.946 30 40 CDEB CN1C(=O)C(=NNc2ccc(Cl)cc2)C(=O)N(C)C1=O 1721123 GREMIIHLBRVIMW-UHFFFAOYSA-N 294.698 1.158 30 40 CDEB N#Cc1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1 3222294 YQYYOWPHBAUMTK-ZDUSSCGKSA-N 260.293 1.232 30 40 CDEB C=CCn1c(=O)nc2n1C(=O)N(c1cccc(Cl)c1)C2 71281442 PWWMHOJDTHQOJB-UHFFFAOYSA-N 290.710 1.873 30 40 CDEB CCN(CC)C(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F 5525147 HXPWSZKCMOUQQX-PCYYEKQGSA-N 292.301 1.964 30 40 CDEB N#Cc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 6606755 PTYIANJCNOOCGU-UHFFFAOYSA-N 292.342 1.916 30 40 CDEB C#CC[C@H](CC)NC(=O)N1CCC[C@H](C2(C)OCCO2)C1 96009968 IBKOTISEZBPJRQ-KBPBESRZSA-N 294.395 1.973 30 40 CDEB NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1N 96343670 RWAXQFLVELFIPJ-UHFFFAOYSA-N 272.333 1.196 30 40 CDEB CCN(CCC#N)Cn1cc(C)n(-c2cc(C)on2)c1=O 71836844 IPFAORRLBWRGSB-UHFFFAOYSA-N 289.339 1.437 30 40 CDEB C/C(O)=N/c1nc2nc(C(F)(F)F)cc(O)n2n1 18172737 KDEODOQHWNFIOR-UHFFFAOYSA-N 261.163 1.457 30 40 CDEB Cc1cccc(N2CCN(Cn3cnc(C#N)n3)CC2)c1C 97134786 SGUVRVVYYPQAFY-UHFFFAOYSA-N 296.378 1.546 30 40 CDEB CC(=O)N1CCC(=NOC(=O)c2ccco2)CC1 408612475 WDSNITUZYZVKAD-UHFFFAOYSA-N 250.254 1.435 30 40 CDEB C=CCNS(=O)(=O)c1cc(C)c2c(c1)C(C)(C)C(=O)N2 71196023 DHMBKLALAYLYCJ-UHFFFAOYSA-N 294.376 1.689 30 40 CDEB CS(=O)(=O)OCc1ccccc1Br 38241615 OHGZWVCJZKUAAE-UHFFFAOYSA-N 265.128 1.925 30 40 CDEB N/C(=N\Cc1nc2ccccc2n1C1CC1)N1CCOCC1 183837487 KXLZLRYYHCWOAS-UHFFFAOYSA-N 299.378 1.518 30 40 CDEB COC(=O)c1cccc2[nH]cc(C[C@@H](C#N)C(N)=O)c12 49546037 CXSRBKIKAWVMEE-QMMMGPOBSA-N 271.276 1.122 30 40 CDEB CCOc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1 97940139 QGHQDCJNFIRBBD-BJMVGYQFSA-N 289.287 1.706 30 40 CDEB C=CCN1C(=O)CO[C@@H]2CN(Cc3ccc(C)o3)C[C@H]21 96246302 UFZNTTPJIZWCMY-ZIAGYGMSSA-N 276.336 1.186 30 40 CDEB C=CCN1CCOC[C@@]2(C1)CN(Cc1ccoc1)CCO2 96229400 DASXBVMEAHOVSI-MRXNPFEDSA-N 292.379 1.369 30 40 CDEB C=CCC[C@H](O)CN1CCC(C(=O)NC(C)C)CC1 96473589 HEAWVIHAVOIAAY-AWEZNQCLSA-N 268.401 1.550 30 40 CDEB C=CCNC(=O)c1ccc(=O)n(-c2ccc(OC)cc2)c1 96192132 JNMWUFDVKDANFA-UHFFFAOYSA-N 284.315 1.762 30 40 CDEB COc1cccc([C@@H](C#N)NC(=O)[C@@H](C)OC)c1OC 69658525 IJJROLBMNMKURP-MWLCHTKSSA-N 278.308 1.420 30 40 CDEB O=C(C[n+]1ccc(/C=N/O)cc1)N1CCc2ccccc2C1 2398321 UDBLYFJOBXUKDN-UHFFFAOYSA-O 296.350 1.367 30 40 CDEB COC(=O)C1CCN(Cc2ccc(C#N)cc2)CC1 14920687 GECUOWGIJQXKSY-UHFFFAOYSA-N 258.321 1.943 30 40 CDEB COC(=O)C(=O)[C@H](C#N)c1ccc(OC)c(OC)c1 6411710 DVYUQOSXRYPMMT-SECBINFHSA-N 263.249 1.053 30 40 CDEB N#Cc1c(Nc2ccccc2)c(/C=N/N)c[nH]c1=O 74803 SRBWELGEIXBGBE-CAOOACKPSA-N 253.265 1.283 30 40 CDEB CC[C@@](C)(C#N)NC(=O)c1ccc(S(C)(=O)=O)cc1 40358422 GUYARICIRIMICO-ZDUSSCGKSA-N 280.349 1.512 30 40 CDEB Cc1ccc(/C=N/NS(=O)(=O)c2ccccc2)o1 378475 HBNUNJOGXFVBKO-UKTHLTGXSA-N 264.306 1.900 30 40 CDEB CN1CCN(C(=O)/C=C/c2ccc(C#N)cc2)CC1 52537328 BXLRTOGUAJCKAP-VOTSOKGWSA-N 255.321 1.345 30 40 CDEB C=CC/N=C(\N)NC[C@@H](c1cccs1)N(C)C 58157810 XZCZZIACKGIBDV-JTQLQIEISA-N 252.387 1.441 30 40 CDEB Cn1ccnc1CN(c1ccc(C#N)cn1)C1CC1 48893711 FINGUFCTGPUAIW-UHFFFAOYSA-N 253.309 1.856 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccc1F 18086748 YKIPTUCJQIJOCV-ZDUSSCGKSA-N 293.294 1.493 30 40 CDEB CN(Cc1ccc(C#N)cc1)C(=O)C1CCOCC1 32615999 MPSGNQHDUFWNGF-UHFFFAOYSA-N 258.321 1.943 30 40 CDEB N/C(CC(=O)Nc1ccc(Br)cc1)=N\O 36923118 RMXDXQSKTSQMKB-UHFFFAOYSA-N 272.102 1.524 30 40 CDEB CCN(CC)[C@@H]1CS(=O)(=O)OC2=C1CSCC2 31750906 XQRBVJVOMHNHTR-SNVBAGLBSA-N 277.411 1.448 30 40 CDEB CC1=CC(=O)[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@]1(O)CO 49046972 MMMVWBXLRFTTSV-HQRZJTNHSA-N 268.353 1.042 30 40 CDEB biogenic Cc1nccn1-c1cc(B2OC(C)(C)C(C)(C)O2)ccn1 198088799 HBOGTTHHRBAGFY-UHFFFAOYSA-N 285.156 1.875 30 40 CDEB C[C@@H](NC(=O)Cn1cnc(C#N)c1C#N)c1ccc(F)cc1 97379970 XZUBXRFZKCZHAY-SNVBAGLBSA-N 297.293 1.643 30 40 CDEB CN(CCc1nccs1)c1nccc(C#N)c1[N+](=O)[O-] 96483916 MZKMOAPSLTXAID-UHFFFAOYSA-N 289.320 1.997 30 40 CDEB C=CCN1CCN([C@@H]2CCOC2)Cc2cccnc21 96198895 VHZAUOSICMQUDM-CQSZACIVSA-N 259.353 1.679 30 40 CDEB C#CCNC(=O)c1c(-c2cccnc2)noc1[C@H](C)O 253407993 WZUBEDPZPZMAQF-VIFPVBQESA-N 271.276 1.153 30 40 CDEB biogenic,in-vitro C[C@@H](C#N)CNS(=O)(=O)Cc1ccccc1F 96451070 FNUADPWCQLKACB-VIFPVBQESA-N 256.302 1.405 30 40 CDEB O=C(C[C@H]1S/C(=N\Cc2ccco2)NC1=O)NC1CC1 12798307 VPCHFGIWZUNBSC-SNVBAGLBSA-N 293.348 1.036 30 40 CDEB C/C(=N\N=C1\NC(=O)[C@H](C)S1)c1ccc([N+](=O)[O-])cc1 18283991 DENILIYOMZVVQY-QZNXTOQNSA-N 292.320 1.926 30 40 CDEB aggregator Cn1cc(C(=O)Nc2cccc(C#N)c2)ccc1=O 40117628 SMNOGNUGQOEUOC-UHFFFAOYSA-N 253.261 1.509 30 40 CDEB C[C@@](C#N)(NC(=O)CSc1ncc[nH]1)C1CC1 79004798 BDXNUASULYCHGS-NSHDSACASA-N 250.327 1.310 30 40 CDEB O=S(=O)(O[C@@H]1CN2CCC1CC2)c1ccccc1 4311576 FJASYYACMTUWRJ-CYBMUJFWSA-N 267.350 1.486 30 40 CDEB Cc1[nH]nc(C(=O)Nc2cccc(C#N)c2)c1[N+](=O)[O-] 72278814 VCLKZOAZUREQCH-UHFFFAOYSA-N 271.236 1.750 30 40 CDEB CC1=C[C@@H]2C(=O)[C@@](C)(O)[C@@H]1[C@H]1[C@](C)(O)C(=O)C=C[C@]21C 104085254 YZZXAJIWLRXAHA-BDXVUSPASA-N 276.332 1.025 30 40 CDEB C=CCN1C(=O)NC(=O)/C(=C\c2ccc(N(C)C)cc2)C1=O 8744327 BSFWBKSLFLJKSR-JLHYYAGUSA-N 299.330 1.400 30 40 CDEB CC(C)Cc1nc(C#N)c(NCCN2CCOCC2)o1 27020509 CBKAIVFUIAHWOX-UHFFFAOYSA-N 278.356 1.489 30 40 CDEB CC[C@@H](C#N)NC(=O)CNC(=O)c1cc(C)cc(C)c1 97163084 WMDLCHBJQULKQA-ZDUSSCGKSA-N 273.336 1.452 30 40 CDEB CC(C)C(=O)c1ccc(S(=O)(=O)N(C)CC#N)cc1 97114267 ZQBLLSHRRPQRMO-UHFFFAOYSA-N 280.349 1.669 30 40 CDEB C=CCOc1ccc(C(=O)NCCCC(=O)O)cc1 36973502 RSADSGVXHLFOGN-UHFFFAOYSA-N 263.293 1.846 30 40 CDEB C=CCNC(=O)[C@@H](C)Oc1cc(C(=O)O)ccc1C 13278178 WKRCNJULYQOCGM-SNVBAGLBSA-N 263.293 1.763 30 40 CDEB CNc1oc(-c2ccc(S(=O)(=O)N(C)C)o2)nc1C#N 71288386 INOXYHQOGWYINR-UHFFFAOYSA-N 296.308 1.098 30 40 CDEB CC(C)Cc1nc2c3ccccc3n(CC#N)c(=O)n2n1 65535025 ARXXDWGRAWWDGZ-UHFFFAOYSA-N 281.319 1.766 30 40 CDEB Cc1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1F 14206486 BLLOGABQXZPKRA-UHFFFAOYSA-N 288.282 1.147 30 40 CDEB C=CCNC(=O)COC(=O)Cc1ccccc1F 7782228 SDCKMYGEBDIKLV-UHFFFAOYSA-N 251.257 1.214 30 40 CDEB N/C(=N/CC1CC1)N1CCN(c2ccc(F)cc2)CC1 95948303 YUBFNCBMPHSUCB-UHFFFAOYSA-N 276.359 1.672 30 40 CDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)C(C)C)[C@@H]1SC 62716336 XLWUDOYASHUBSG-ZDUSSCGKSA-N 285.365 1.534 30 40 CDEB C#CCSCCNC(=O)c1cc([N+](=O)[O-])ccc1N 191738928 SUUGBIPDMARIDI-UHFFFAOYSA-N 279.321 1.273 30 40 CDEB N#Cc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1 168006493 NYTIDGYCGSAWGC-LZYBPNLTSA-N 270.317 1.985 30 40 CDEB C[C@@H]1CNCCN1c1ncc(Br)cc1C#N 261893449 FUOJOQOBVJVYQM-MRVPVSSYSA-N 281.157 1.514 30 40 CDEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1O 3232389 DTKZRUGSXJZQAU-FRKPEAEDSA-N 298.254 1.434 30 40 CDEB N#Cc1ccc(OCC(=O)NC[C@H](O)c2ccccc2)cc1 57158423 NVNFBLOLXUKWBN-INIZCTEOSA-N 296.326 1.787 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)c1sccc1-n1cnnn1 58406385 UMUIHYDWDILMNN-VIFPVBQESA-N 290.352 1.346 30 40 CDEB CS(=O)(=O)/N=C(\O)CCCOc1ccccc1 48479030 NAKICLZCXDYVNG-UHFFFAOYSA-N 257.311 1.762 30 40 CDEB COC[C@@H](O)CNc1ccc(C#N)c(C(F)(F)F)c1 71273452 XXWFLYDONSSYEC-JTQLQIEISA-N 274.242 1.996 30 40 CDEB CC(C)COCCCNS(=O)(=O)c1cccc(C#N)c1 15364528 AMABWHRIJYSEHU-UHFFFAOYSA-N 296.392 1.899 30 40 CDEB N#CCNC(=O)COc1ccccc1OCC(F)(F)F 67922892 PUGFFPVMEOSONL-UHFFFAOYSA-N 288.225 1.646 30 40 CDEB N#CCCCS(=O)(=O)NCC(=O)c1cccs1 95944614 XDQNWOKEDQUVHK-UHFFFAOYSA-N 272.351 1.154 30 40 CDEB CC(=O)N1CCC[C@@H]1COS(=O)(=O)c1ccc(C)cc1 79436865 HRPUWRNUENMIMP-CYBMUJFWSA-N 297.376 1.711 30 40 CDEB CC(=O)Nc1cc(C)c(/C=N\NC(N)=S)cc1C 38198595 XHDCFTUZSMMYFE-NSIKDUERSA-N 264.354 1.429 30 40 CDEB CCOc1cc(/C=N/n2cnnc2)cc([N+](=O)[O-])c1O 36352275 YWDRGZICUOYQMO-LHHJGKSTSA-N 277.240 1.173 30 40 CDEB COC(=O)Cn1cc(C#N)c(=O)c2cc(Cl)ccc21 72219822 RDVIBVNFBOFCJN-UHFFFAOYSA-N 276.679 1.700 30 40 CDEB N#C[C@](CCC(=O)O)(c1ccccc1)N1CCOCC1 72210164 DQWQATPDHDLYSP-OAHLLOKOSA-N 274.320 1.602 30 40 CDEB C=CCOC(=O)c1cc(NC)ccc1N1CCOCC1 226278365 KXPCDPCPDUXWOR-UHFFFAOYSA-N 276.336 1.908 30 40 CDEB CN1CCN(c2c(N)cc(C#N)n2Cc2ccccc2)CC1 225869197 UCXFHAWAHFRTEM-UHFFFAOYSA-N 295.390 1.742 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccc(OC(C)C)cc1 42646728 HBOUKPIAGJQYPI-UHFFFAOYSA-N 262.309 1.715 30 40 CDEB CCN/C(=N/C)NC[C@@H](C)Oc1cccc(OC)c1 96449210 KFGPNDDCVDHIFI-LLVKDONJSA-N 265.357 1.647 30 40 CDEB NC(=S)N/N=C(\c1ccccc1)C1(O)CCCCC1 5899094 PLALOJAKNORMGR-FOWTUZBSSA-N 277.393 1.919 30 40 CDEB COC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1 206112939 QDFRIXWJSDVLMA-UHFFFAOYSA-N 278.117 1.559 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CO 35458667 QXTBAOJTASJFAD-FMVNMVDZSA-N 252.354 1.927 30 40 CDEB biogenic,in-vitro C=C1[C@H]2CN(CCO)C[C@H]3[C@H]2[C@@H]([C@H](C)CO)CC[C@@]13C 2332243318 CPTXZWXLHQIWMP-FPNFNFKQSA-N 279.424 1.757 30 40 CDEB N#Cc1cccnc1N1CCN(c2cnccn2)CC1 32853580 UEPNWLYLLKSIQP-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB CO[C@@H]1CC[C@H](COS(=O)(=O)c2ccc(C)cc2)O1 1852090 XJDHJEIADRDAQF-YPMHNXCESA-N 286.349 1.852 30 40 CDEB C=CC/N=C(/NCCOC)NCc1cccnc1N(C)C 95350499 INYNFVZQFAAGNY-UHFFFAOYSA-N 291.399 1.015 30 40 CDEB C[C@H](Sc1ncn[nH]1)C(=O)Nc1ccc(C#N)cc1 5737113 MNZAOVPJAVRNRZ-QMMMGPOBSA-N 273.321 1.796 30 40 CDEB CC(C)C[C@@H](C/N=C(\N)N(C)C1CC1)N1CCCC1 181461595 XEGRHJKATPTZKG-AWEZNQCLSA-N 266.433 1.906 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)O)cc1 218359378 GBHQJIHZKYEXJH-BZPMIXESSA-N 293.344 1.354 30 40 CDEB C#CCCOC(=O)[C@H]1CSCN1C(=O)CCC 71920424 CMGHZWKBUPHXNC-SNVBAGLBSA-N 255.339 1.255 30 40 CDEB N#Cc1c(N)sc2c1CCN(C(=O)c1ccco1)C2 41583235 LFQNKRAQOPJDBH-UHFFFAOYSA-N 273.317 1.993 30 40 CDEB Cc1nnc(N/N=C/[C@@H]2C=Nc3ccccc32)n1N 100070928 HSCOWNACSNUYME-HXBVQPGFSA-N 255.285 1.198 30 40 CDEB C/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C 2886597 DYMQNBLTYKJFQK-DZOVYVGFSA-N 277.349 1.575 30 40 CDEB CC(=O)Nc1cc2cc(/N=C\N(C)C)ccc2oc1=O 104237395 GWPRGAWTEWNAPC-NVNXTCNLSA-N 273.292 1.973 30 40 CDEB CNC(=O)c1ccc(CNc2ccc(C#N)cn2)cc1 26709573 LETYOLGIKPVVQQ-UHFFFAOYSA-N 266.304 1.925 30 40 CDEB CCn1cc(Br)c(C(=O)/C=C\N(C)C)n1 100496908 VYTSHNXQERRPRH-WAYWQWQTSA-N 272.146 1.924 30 40 CDEB N#Cc1ccccc1CN1C(=O)C(=O)N(C2CCCC2)C1=O 3544123 DVLDFVJVUOKTKO-UHFFFAOYSA-N 297.314 1.792 30 40 CDEB COC(=O)c1cccc(OCCn2cnc(C#N)n2)c1 49064947 TXCMTHXWVNMYLP-UHFFFAOYSA-N 272.264 1.015 30 40 CDEB COC(=O)c1ccc(=O)n(Cc2ccc(C#N)cc2F)c1 14197638 PVMJGKHNZKDPIA-UHFFFAOYSA-N 286.262 1.694 30 40 CDEB C=CCn1ccn(-c2ccc(OCC)cc2)c(=O)c1=O 4570055 DBXSAHJQVITBFE-UHFFFAOYSA-N 272.304 1.584 30 40 CDEB Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN2C)cc1 79436958 VKBHDSAJVINRDR-LBPRGKRZSA-N 269.366 1.795 30 40 CDEB C=CCN1C(=O)/C(=C/c2ccccc2O)C(=O)NC1=S 223553335 NGJPYUIVOKJRAP-CSKARUKUSA-N 288.328 1.205 30 40 CDEB C=C1C(=O)O[C@@H]2C=C(C)C[C@@H](O)C=C(C)C[C@@H](O)[C@@H]12 299888317 FGJATCOCAOQTBA-REWJHTLYSA-N 264.321 1.492 30 40 CDEB CC[C@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCS1 76072082 QHVZCXRYSFVFRZ-JSGCOSHPSA-N 281.425 1.622 30 40 CDEB C=C(C)CN(CC)C(=O)[C@H](C)Sc1nnc(N)n1C 89960944 DZRPBVLWDVUHJK-VIFPVBQESA-N 283.401 1.303 30 40 CDEB C[N+](C)(C)C[C@@H]1CCC[C@@H](C[N+](C)(C)C)C1=NO 5887995 NGCMLQXHHINWKG-STQMWFEESA-O 257.422 1.645 30 40 CDEB COC(=O)[C@@H]1CCCN1Cc1cc(C#N)ccc1F 50048270 JRFGSYLKHAGWQF-ZDUSSCGKSA-N 262.284 1.835 30 40 CDEB CCn1cc(NS(=O)(=O)c2cccc(C#N)c2)cn1 32595290 CEQVWRQNMCFHQI-UHFFFAOYSA-N 276.321 1.575 30 40 CDEB CCOC(=O)[C@H](C#N)[C@@H]1C(=O)N(C)c2ccccc21 41156369 KMYZEJMZUPMXPJ-ZYHUDNBSSA-N 258.277 1.449 30 40 CDEB in-vitro C#CCNC(=O)Cc1ccc(N2CCCC2=O)cc1 21903448 PKXGVOWDEVCJQY-UHFFFAOYSA-N 256.305 1.105 30 40 CDEB C#CCOc1ccccc1OC[C@@H](O)CNC(C)(C)C 1846396 UFNAECVCKNHAKN-ZDUSSCGKSA-N 277.364 1.826 30 40 CDEB in-man C#CCN1C(=O)COc2ccc(Br)cc21 42012021 NCYYKJIGSLBJCU-UHFFFAOYSA-N 266.094 1.808 30 40 CDEB in-vitro C=C(C)CNC(=S)N/N=C/c1ccc(O)c(OC)c1 3252217 LTIIVJMHNMMWIT-OVCLIPMQSA-N 279.365 1.775 30 40 CDEB Cc1ccc(N2C[C@@H](C(=O)N(CC#N)CC#N)CC2=O)cc1 58227787 HJPRKDFBEDYPIB-ZDUSSCGKSA-N 296.330 1.224 30 40 CDEB C#CCNC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1 49057254 JAXNQXQIDHJNHZ-NSHDSACASA-N 250.342 1.021 30 40 CDEB CCOC(=O)[C@@H](CS)NC(=O)OCc1ccccc1 3997371 IWZJZGRUIZUKJJ-LLVKDONJSA-N 283.349 1.774 30 40 CDEB Cc1occc1C(=O)N1CCN([C@H](C)CC#N)CC1 49333430 NMUUZRGFGCDVAC-LLVKDONJSA-N 261.325 1.648 30 40 CDEB COc1ccccc1-c1noc(Cn2cnc(C#N)n2)n1 14143926 KIQTZQCOVYYJGW-UHFFFAOYSA-N 282.263 1.257 30 40 CDEB CCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OC 409371745 HCBZIFHXTTZSIO-NTUHNPAUSA-N 282.325 1.421 30 40 CDEB CC/N=C(/NCCc1ccc(C)nc1)NCCn1cccc1 97229871 FANXRMPNRSCIDI-UHFFFAOYSA-N 299.422 1.989 30 40 CDEB Cc1cc(C)n(C[C@@H]2CN(c3ccc(C#N)cn3)CCO2)n1 69349872 AGPJCGHJPNNTPA-HNNXBMFYSA-N 297.362 1.672 30 40 CDEB N#Cc1ccc(OCCN2CCc3cncnc3C2)cc1 69463559 RXYNVHUXFKZNIR-UHFFFAOYSA-N 280.331 1.785 30 40 CDEB N#Cc1ccc(NCC2(O)CCOCC2)c([N+](=O)[O-])c1 69975618 QPDKSCUHFZAZEE-UHFFFAOYSA-N 277.280 1.420 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)C(=O)Nc1ccnn1C(C)C 189109517 ZAAUSKBJWLTIIF-LLVKDONJSA-N 291.355 1.411 30 40 CDEB COC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218394291 DTFSJTGCNVNYAY-AVGNSLFASA-N 283.324 1.492 30 40 CDEB C[C@H](Cc1ccncc1)/N=C(/O)N1CCOCC(F)(F)C1 329610545 DAWCZEGQADMPBM-LLVKDONJSA-N 299.321 1.894 30 40 CDEB C#CCCCNC(=O)N1CCC(C)(C)S(=O)(=O)CC1 193949778 AEUHYPRLMQLWIF-UHFFFAOYSA-N 286.397 1.009 30 40 CDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cccn1C 97953733 YFACGWHADNBHEG-AEGPPILISA-N 290.363 1.600 30 40 CDEB Cc1cc(N2CCC(c3nnc(O)o3)CC2)c(C#N)cn1 580317523 GNDLGZRAMQYGKP-UHFFFAOYSA-N 285.307 1.734 30 40 CDEB C=CCNC(=O)CN1CC[C@@H](c2cccc(F)c2)C1 69617837 DEQVUACRSHZHCC-CYBMUJFWSA-N 262.328 1.917 30 40 CDEB N/C(=N\c1nc2c(c(=O)[nH]1)CCC2)Nc1ccccc1 2484471 NLEMRLQWSCSUHS-UHFFFAOYSA-N 269.308 1.317 30 40 CDEB CC#CC#C/C=C1\C=C[C@@]2(OC=C[C@H]2OC(C)=O)O1 5574965 XQVRVLVORPSYNU-PHIGAYBXSA-N 256.257 1.655 30 40 CDEB endogenous,in-man C=C(C)[C@]1(O)C[C@]2(C)C(=CC1=O)CC[C@@H](O)[C@H]2C 13486058 SFNQVDIXXKZSCB-WAZAZEMKSA-N 250.338 1.990 30 40 CDEB biogenic N#Cc1cccc(C(=O)NCCn2ccn3nccc23)c1 206741762 HDRYJXWSORCKLG-UHFFFAOYSA-N 279.303 1.437 30 40 CDEB CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)N1CCC(C#N)CC1 606440740 VICXVRPJIAAHKA-VXGBXAGGSA-N 277.368 1.157 30 40 CDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(F)c1 19087925 JVQMNFCMPZMUIQ-CYBMUJFWSA-N 293.294 1.757 30 40 CDEB COc1cc(C(=O)/C=C/N(C)C)cc(OC)c1OC 31775756 JIGZEKCEQRCNIS-VOTSOKGWSA-N 265.309 1.970 30 40 CDEB COC(=O)C(=NNc1cccc(Cl)c1)C(=O)OC 320486 UMWHQOYBDYLLKZ-UHFFFAOYSA-N 270.672 1.454 30 40 CDEB CNC(=S)N/N=C(\c1ccccc1)c1ccccn1 1727135 PHEXZTHQELHGRA-GHRIWEEISA-N 270.361 1.928 30 40 CDEB CN(Cc1cccc(C#N)c1)C(=O)CN1CCCCCC1=O 25101874 PHDVNQUGWDVPNH-UHFFFAOYSA-N 299.374 1.919 30 40 CDEB COCCS(=O)(=O)N[C@@H](C)c1ccc(C#N)cc1 72230520 PXUWNCCUCPFTIC-JTQLQIEISA-N 268.338 1.185 30 40 CDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1ccc(C)cc1 102438172 IDBXGMSLGMHALS-CMPYXILNSA-N 289.331 1.926 30 40 CDEB C[C@H]1C[C@@H](C)CN(CC(=O)N[C@](C)(C#N)C2CC2)C1 58889299 KSOHMLRYHIBOBT-TYNCELHUSA-N 263.385 1.773 30 40 CDEB CCN1C(=O)CS/C1=N/c1ccc(C(=O)O)cc1 61966154 CSRREVVARNXTCL-OUKQBFOZSA-N 264.306 1.968 30 40 CDEB N#Cc1ccsc1NC(=O)CSc1cn[nH]n1 97014318 MFZODRPFZJGTNY-UHFFFAOYSA-N 265.323 1.469 30 40 CDEB COCCN1CCC(CNc2ncccc2C#N)CC1 89414495 VALALEOEONWGBO-UHFFFAOYSA-N 274.368 1.724 30 40 CDEB CC1(C)C[C@H](NCC(=O)N[C@@](C)(C#N)C2CC2)C(C)(C)O1 97100379 VYYZICWCFDBAAP-LRDDRELGSA-N 293.411 1.731 30 40 CDEB C/C(=N/NC(=S)N1CCCC[C@H]1C)c1cccc[n+]1[O-] 17138756 JQXKSWRJMSLJTQ-DHVNXZJSSA-N 292.408 1.793 30 40 CDEB CCC/C=N/n1c(CC(C)=O)nnc1CC(C)=O 5296967 LUUJSLKLELKGLA-AWNIVKPZSA-N 250.302 1.175 30 40 CDEB CCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 4965193 JALPXVBYXXJHME-UHFFFAOYSA-N 291.263 1.748 30 40 CDEB Cc1cc(C)cc(C(=O)N2CCN(CCC#N)CC2)c1 27446869 CKUGSSCJWSSVJQ-UHFFFAOYSA-N 271.364 1.975 30 40 CDEB CCCN1C(=O)[C@@](O)(C/C(C)=N\O)c2ccccc21 100509567 LHOARXIRVQWPPJ-MKRLJBPISA-N 262.309 1.871 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)[C@H](C)c1cccc(Cl)c1 101372555 HUGNKZNNCKUNHT-KCJUWKMLSA-N 264.712 1.898 30 40 CDEB O=C1CNC(=O)N1/N=C/c1cccc2ccccc12 45675 GYYLAYRUUAVTLN-LZYBPNLTSA-N 253.261 1.726 30 40 CDEB O=C1C=C(Nc2ccccn2)C(=O)C=C1Nc1ccccn1 1718257 OIJLWEWMCMCQBB-UHFFFAOYSA-N 292.298 1.920 30 40 CDEB NC(=S)N/N=C(/c1ccccc1)c1ccccn1 1727131 DJSSWOPZTQTBBW-VBKFSLOCSA-N 256.334 1.667 30 40 CDEB C=C(C)CN(CC)c1nc(N)c(C#N)c(CC#N)c1C#N 23485154 KBCPAMRQUBLWBR-UHFFFAOYSA-N 280.335 1.876 30 40 CDEB CCOC(=O)/C(=N/Nc1cccc(F)c1)C(C)=O 103546816 CLCVPMJKLNXWMY-RVDMUPIBSA-N 252.245 1.746 30 40 CDEB N#C[C@H]1COCCN1C(=O)[C@@H]1CCOc2ccccc21 84578883 ZMBOPBXOEZNXRQ-WCQYABFASA-N 272.304 1.304 30 40 CDEB Cc1ccc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1 7003470 OZFKJNNNKXHERL-UHFFFAOYSA-N 296.330 1.679 30 40 CDEB Cc1ccc(C)n1-c1c(C(=O)N(C)CC#N)cnn1C 69464423 OXJHKUHAWLQIKM-UHFFFAOYSA-N 271.324 1.423 30 40 CDEB C[C@@H](C#N)CN(C)CC(=O)NCC1(c2ccccc2)CC1 71824934 ADZHNHTWMYOOIM-AWEZNQCLSA-N 285.391 1.926 30 40 CDEB C[C@@H](C#N)CNC(=O)[C@H]1CCCCN1Cc1cccnc1 71910573 GWJNCNPJKVTNKB-DZGCQCFKSA-N 286.379 1.712 30 40 CDEB C[C@@H](C#N)N1CCC[C@H](NC(=O)OC(C)(C)C)C1 97085855 CMJIFLUDKAVPBF-QWRGUYRKSA-N 253.346 1.888 30 40 CDEB C/N=C(/NCCC(=O)NC(C)C)N(C)Cc1cccs1 95959584 BLWFIZGCDGYLNX-UHFFFAOYSA-N 296.440 1.670 30 40 CDEB Cc1cc(C)c(C#N)c(NCC2(CS(C)(=O)=O)CC2)n1 89599251 IJILSUJFDBMZCV-UHFFFAOYSA-N 293.392 1.807 30 40 CDEB COC1=CC(=O)c2c(n(C)c3occc3c2=O)C1=O 39126813 NTSLTWQRDNWPIG-UHFFFAOYSA-N 259.217 1.041 30 40 CDEB biogenic CCCCOc1cccc(/C=N\NC(=N)NO)c1 31772005 JEJRGAFRJSZGCI-ZROIWOOFSA-N 250.302 1.703 30 40 CDEB N#Cc1ccc(/C=C/C(=O)NCc2nnc3n2CCC3)cc1 32906567 NOEWVSMCGIFOBL-BQYQJAHWSA-N 293.330 1.426 30 40 CDEB C#CCNc1c(C(C)=O)nnn1-c1ccc(F)cc1 72373529 ILMGYRDKAONDRB-UHFFFAOYSA-N 258.256 1.654 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)COC 225656929 SMXICOHQYLQYDV-BFHYXJOUSA-N 297.351 1.883 30 40 CDEB C=CCN1CCC[C@]12CCCN(C(=O)c1ccnnc1)C2 96071431 XIHSQJRQBGACIJ-INIZCTEOSA-N 286.379 1.733 30 40 CDEB C=CCN1CCN(C)C2(CCN(CC3CC3)CC2)C1=O 96050070 NLPNOWQCYHBZSL-UHFFFAOYSA-N 277.412 1.191 30 40 CDEB CCc1n[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc12 261508181 QGGBIMIXCOBXJH-UHFFFAOYSA-N 273.145 1.820 30 40 CDEB N#Cc1nccnc1N[C@H]1c2ccccc2C[C@H]1O 96446502 UWQHYZFRAQLFQE-OLZOCXBDSA-N 252.277 1.418 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C2/CCCOC2)cc1 5955402 MXIWQUZCROYPLE-QBFSEMIESA-N 268.338 1.440 30 40 CDEB Br/C(=N\Nc1nn[nH]n1)c1ccccc1 16998858 YNRDIBOCUBLMIW-YFHOEESVSA-N 267.090 1.368 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CO 257371631 VVTJHIHLGAFNHR-XTWPYSKKSA-N 252.354 1.927 30 40 CDEB biogenic,in-vitro N#Cc1ccc(NC(=O)c2ccccc2OCC(N)=O)cc1 21742089 MRKHYJAIDPTWCV-UHFFFAOYSA-N 295.298 1.675 30 40 CDEB CN1CCN(CC#C[C@](C)(O)[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 101134583 NMRATWUQSMHHTO-NXOAAHMSSA-N 274.408 1.200 30 40 CDEB COc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1 535847 HJYJENLNFQJGGI-UHFFFAOYSA-N 298.346 1.974 30 40 CDEB CN(C)C[C@@H]1CN(CCOc2ccccc2C#N)CCO1 69819881 KOTMZXRAPBVDHB-OAHLLOKOSA-N 289.379 1.199 30 40 CDEB C=CCNC(=O)NCc1nc(-c2ccc(F)cc2)n[nH]1 78530386 PBXYHWCEPZHPCG-UHFFFAOYSA-N 275.287 1.596 30 40 CDEB CCCCCC1(CCS)C(=O)NC(=O)NC1=O 4775663 WAGOSHCFWZEAQZ-UHFFFAOYSA-N 258.343 1.239 30 40 CDEB CNC(=O)O/N=C(\C(C)=O)[C@H]1[C@@H](CC#N)C1(C)C 4844178 LHAIGHWBAZMTTB-NVQFYFQMSA-N 251.286 1.473 30 40 CDEB C#CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O 43867375 QWPVNBACLFLOJI-LBPRGKRZSA-N 261.277 1.779 30 40 CDEB C[C@H](O)[C@@H](C)SCC(=O)N[C@](C)(C#N)C1CC1 107506202 RCTPJDMETNZNDJ-YGOYTEALSA-N 256.371 1.297 30 40 CDEB C=CC[C@]1(Cl)C(=O)C(Cl)=C(NC)C1(OC)OC 100747079 SDZGHBDITQUNSW-JTQLQIEISA-N 280.151 1.782 30 40 CDEB biogenic O=C(ON1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccccc1 104748597 JSEFVUUIOGJXRK-CYDGBPFRSA-N 285.299 1.790 30 40 CDEB CC[C@@H](C)/N=C(/N)NC[C@@H]1CCN(CC(F)(F)F)C1 58329457 RWROXPUIWDXNGZ-ZJUUUORDSA-N 280.338 1.573 30 40 CDEB C=CCn1c(S)nc2cc(C(=O)O)ccc2c1=O 3393997 IQUIBCXRPSGZSK-UHFFFAOYSA-N 262.290 1.569 30 40 CDEB C=CCOCCN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O 104973731 UPGPDPMHQNSWIX-GHMZBOCLSA-N 269.728 1.707 30 40 CDEB CCOC(=O)C[n+]1c(N)sc2cc(OC)c(OC)cc21 61968192 ODWWMBZWCCZVBM-UHFFFAOYSA-O 297.356 1.351 30 40 CDEB COCCN1CCN(Cc2ccc(C#N)cc2)C[C@@H]1C 69950707 QGWVAJOWRNNJLG-AWEZNQCLSA-N 273.380 1.711 30 40 CDEB CCCC[C@H]1C[C@@](C)(/C(C)=N/NC(N)=S)OC1=O 4132550 WHJFSPQCMPZNJM-OTGQFUMFSA-N 271.386 1.708 30 40 CDEB N#CCN(C(=O)C[C@H]1OC(=O)c2ccccc21)C1CC1 68231102 OJUUZVNICOISBO-CYBMUJFWSA-N 270.288 1.803 30 40 CDEB O=S(=O)(N/N=C\c1ccccc1O)c1ccc(F)cc1 17023425 PZZCLAUSEXLWIB-DHDCSXOGSA-N 294.307 1.844 30 40 CDEB C=C(C)CN/C(N)=N/Cc1ccc2c(c1)OCCO2 71847202 SHKXAGSVXFGEPN-UHFFFAOYSA-N 261.325 1.438 30 40 CDEB C#CCNC(=O)c1ccc(SC)c([N+](=O)[O-])c1 9727185 TZMRHDAPFUOXJY-UHFFFAOYSA-N 250.279 1.680 30 40 CDEB Cn1cnn(Cc2ccc(C#N)cc2Br)c1=O 97046870 MRZXHFPPHVFRPU-UHFFFAOYSA-N 293.124 1.264 30 40 CDEB CN(C)C(=NCCC(=O)NCc1ccccc1)N(C)C 95948357 MNCODCGNLWONLH-UHFFFAOYSA-N 276.384 1.172 30 40 CDEB C=CCO[C@@H](C)C(=O)NC[C@]1(O)CCc2ccccc21 89478524 QNILXCXAEKKBCT-BLLLJJGKSA-N 275.348 1.528 30 40 CDEB C#CCOc1ccc(NC(=O)NC[C@@H](O)C(C)C)cc1 76020132 QJZGHUMWLXYQDG-CQSZACIVSA-N 276.336 1.837 30 40 CDEB CCN/C(N)=N\c1nc(C)c2ccc(OC)cc2n1 61852408 YEWRTWOMARTFRM-UHFFFAOYSA-N 259.313 1.503 30 40 CDEB C=CCn1nc(C)c(CCC(=O)N2CCN(C)CC2)c1C 72243100 YJNYCWOVRWDQPF-UHFFFAOYSA-N 290.411 1.393 30 40 CDEB N/C(=N\Cc1ccccc1)Nc1ccc([N+](=O)[O-])cn1 225233491 XSKSNYFPCBXOFK-UHFFFAOYSA-N 271.280 1.917 30 40 CDEB Cc1nnc(SCCn2ccnc2)c(C#N)c1C 96500562 SFZJOKOVUMOZOG-UHFFFAOYSA-N 259.338 1.954 30 40 CDEB Cc1cc(C#N)nc(N(CCCO)CC(C)(C)C)n1 281124164 HWMZNRWUSIAGDE-UHFFFAOYSA-N 262.357 1.892 30 40 CDEB CCOC(=O)C[C@@H](C#N)c1nc(OC)ccc1[N+](=O)[O-] 95917973 YWPYBMGCRDOPCT-QMMMGPOBSA-N 279.252 1.559 30 40 CDEB COC(=O)CN(CC#N)C(=O)/C=C/c1cccc(F)c1 96414476 BLMXJMRVXLMGQG-AATRIKPKSA-N 276.267 1.364 30 40 CDEB COc1ccc(C(=O)N(C)C[C@H](C)C#N)c(OC)c1 42129959 AGSDOTFPXQNGMT-SNVBAGLBSA-N 262.309 1.935 30 40 CDEB C[C@]1(C=O)C(=O)CC[C@]2(C)[C@H]3CC(=O)O[C@@H]3CC[C@@H]12 5883250 HCWZQNNOOOZJLI-BOVGIHKQSA-N 264.321 1.903 30 40 CDEB C/C(=N\O)[C@]1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-] 13098291 KHQKMGZWVKNKMQ-OXBCTQFSSA-N 267.285 1.629 30 40 CDEB N#Cc1c(-c2cccc(O)c2)nc2n(c1=O)CCS2 14608388 WNQDXACMWOLTOA-UHFFFAOYSA-N 271.301 1.593 30 40 CDEB N#Cc1cccc(Cn2nnc3ccccc3c2=O)c1 7888236 MAHQONPDCGAZBT-UHFFFAOYSA-N 262.272 1.711 30 40 CDEB C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)O)S1)c1cccs1 4524634 KTCLSQQHLVLHNU-UVDXRHSJSA-N 297.361 1.534 30 40 CDEB C/N=c1/scc(C)n1/N=C/c1ccc2c(c1)OCO2 102596935 YOZPQVTVHKUPCG-CJXYVUQHSA-N 275.333 1.999 30 40 CDEB C=CCNC(=O)[C@@H](C)Cn1nc([N+](=O)[O-])cc1C 2788423 NREFHNDEUHBQOU-QMMMGPOBSA-N 252.274 1.038 30 40 CDEB C=CC[C@@]1([C@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O 1530930 NZXKDOXHBHYTKP-QMTHXVAHSA-N 262.309 1.307 30 40 CDEB fda O=C1CS/C(=N\N2CCOCC2)N1Cc1ccccc1 4866210 NZHZJWJTTSZAHN-PFONDFGASA-N 291.376 1.365 30 40 CDEB CCN1CCN(C(=O)[C@@H](C)Oc2ccccc2C#N)CC1 12815100 ZMFONCUWUGXZAU-CYBMUJFWSA-N 287.363 1.490 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc(C(=O)O)cc2)C1=O 409133503 LCXVMVLZNFZJCE-DHZHZOJOSA-N 272.260 1.464 30 40 CDEB C#CCOC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CCC1 64218374 QQCBWHIACMGGGQ-UHFFFAOYSA-N 292.356 1.868 30 40 CDEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCOCC1(C)C 71826699 BXCAFZRDXGPKIV-GFCCVEGCSA-N 288.347 1.963 30 40 CDEB CN/C(=N/C[C@H](O)COc1cccc(C)c1)NC1CC1 72270963 VTRZGIKDXHTQKU-ZDUSSCGKSA-N 277.368 1.062 30 40 CDEB COC(=O)CN(CC#N)Cc1nc(C(C)(C)C)cs1 84284718 BNVWAPLTKMTLCJ-UHFFFAOYSA-N 281.381 1.939 30 40 CDEB C#CCOC(=O)CCc1nnc(-c2ccsc2)o1 73907536 SSNFYYVNBTUOBZ-UHFFFAOYSA-N 262.290 1.907 30 40 CDEB CN(C)C(=NCCCCNc1ccccn1)N(C)C 95948360 ABDWMDFLABFPNA-UHFFFAOYSA-N 263.389 1.753 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(F)cc1 218579533 LFMUIXYSHJJYAH-SDDRHHMPSA-N 253.298 1.866 30 40 CDEB Cc1nc(C#N)c(C#N)n1Cc1ncnn1CC(C)C 97104468 AKNSHJUTNPECII-UHFFFAOYSA-N 269.312 1.231 30 40 CDEB COC[C@@]1(C)C(=O)[C@H](C#N)CN1C(=O)OC(C)(C)C 953037521 WZWHQZDLPMCYJH-RNCFNFMXSA-N 268.313 1.351 30 40 CDEB Cc1nc(C)n(C[C@H]2CCCN2C[C@H](C#N)CCC#N)n1 72253959 ZJLQQHOXCUMAIA-LSDHHAIUSA-N 286.383 1.803 30 40 CDEB N#Cc1ncccc1N1CCC(N2CCC[C@@H]2CO)CC1 1776001213 FGDZPJCDMXJMLW-CQSZACIVSA-N 286.379 1.379 30 40 CDEB C[C@@H]1CN(C)CCN1CCC(=O)Nc1sccc1C#N 89939226 PITGPPKPVYQOKH-LLVKDONJSA-N 292.408 1.584 30 40 CDEB C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](O)[C@@H]12 5202231 NKXCPQWCIOWQOE-ZBIBNXQESA-N 264.321 1.182 30 40 CDEB N/C(=N\Cc1ccccc1)N/C(N)=N/Cc1ccccc1 203794228 RYLLSELCGJDEMW-UHFFFAOYSA-N 281.363 1.606 30 40 CDEB O=C(O)CCCN1C/C(=C/c2ccccc2)C(=O)C1=O 1725283 BDZKNRUVTMJCGF-XFXZXTDPSA-N 273.288 1.346 30 40 CDEB C/C(=N/O)c1ccc(OCC(=O)N2CCCCC2)cc1O 5620775 DNCDKVYYVCPBEN-WJDWOHSUSA-N 292.335 1.982 30 40 CDEB C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCOCC1 19846670 RBDMDGZCFCPEDD-LLVKDONJSA-N 259.309 1.217 30 40 CDEB CC(C)(C)C(=O)NC1CCN(c2nccc(C#N)n2)CC1 2086921302 JLVHPEFQYSKYNU-UHFFFAOYSA-N 287.367 1.479 30 40 CDEB N#CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 5139451 VHUUMQQMNRNAKT-UHFFFAOYSA-N 269.239 1.245 30 40 CDEB N#CCCN1CCN(C2=CC(=O)OC23CCCCC3)CC1 19933272 CSEHLCWKTUBMIQ-UHFFFAOYSA-N 289.379 1.661 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)[C@@H](C)c1cccc(Cl)c1 101372546 HUGNKZNNCKUNHT-GZMMTYOYSA-N 264.712 1.898 30 40 CDEB S=C(NC[C@@H]1CCCO1)N/N=C1/CCn2cccc21 102727782 KKDKBYPLHBCWPX-NVRAKJRWSA-N 278.381 1.239 30 40 CDEB C=CCOc1ccccc1C(=O)NCCCn1cncn1 41863133 UEJQDBMARDMRSA-UHFFFAOYSA-N 286.335 1.663 30 40 CDEB C/N=c1/scc(C)n1/N=C/c1ccc(O)c(O)c1 103458274 MACSWVIAJRVSCQ-XVLZVBEUSA-N 263.322 1.682 30 40 CDEB COc1cccc2cc(C(=O)C[n+]3ccn(C)c3)c(=O)oc12 6219431 KDXQZUPTCJJJEQ-UHFFFAOYSA-N 299.306 1.311 30 40 CDEB CSc1nnc(C)n1NC(=O)c1ccc(C#N)cc1F 6320439 VENKQNIEVLHWRF-UHFFFAOYSA-N 291.311 1.703 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N1CCC(CO)CC1 46091077 MSJHROYIFUXHOB-SWLSCSKDSA-N 281.400 1.134 30 40 CDEB CCOC(=O)N1CCN(Cc2cc(C#N)ccc2F)CC1 29594525 HSVZLMKDKNHTJT-UHFFFAOYSA-N 291.326 1.971 30 40 CDEB Cc1ncsc1C(=O)NCCNc1ncccc1C#N 48999346 UFBYRVAZJVFXDD-UHFFFAOYSA-N 287.348 1.560 30 40 CDEB N#Cc1ccc(NC[C@H]2CCN(CCn3cccn3)C2)nc1 65502654 PTTLFMFWFGSWNY-OAHLLOKOSA-N 296.378 1.584 30 40 CDEB C=CCOc1ccccc1CN1CCO[C@@H]([C@H](C)N)C1 97095751 LMRCZRCHUCBZFQ-XJKSGUPXSA-N 276.380 1.799 30 40 CDEB CCOCCC/N=C(\O)N[C@H](C(=O)O)[C@@H](C)CC 82076666 DYYPRDFAPHNLMX-UWVGGRQHSA-N 260.334 1.416 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccc2c(c1)OCO2 218151697 BIRPVFBPUHKLMN-JIMOISOXSA-N 282.317 1.131 30 40 CDEB COC(=O)[C@@H](c1cccc(C#N)c1)N(C)Cc1ncnn1C 83216713 AOHPCUMESMNYTN-CQSZACIVSA-N 299.334 1.033 30 40 CDEB O=C(C[C@@H]1CSCCS1)NCC#Cc1ccccn1 95450237 BHTWYRWUTNUTFC-CYBMUJFWSA-N 292.429 1.788 30 40 CDEB C=CCN1CCN(C(=O)CCOC)Cc2cccnc21 96069196 UMZLOAWBRMAPIR-UHFFFAOYSA-N 275.352 1.453 30 40 CDEB CC(C)(C)OC(=O)N1CC=C(CCC(=O)NO)CC1 257218000 DBMARVLUFKXLPQ-UHFFFAOYSA-N 270.329 1.839 30 40 CDEB CCOC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])C(C)=O 16682076 LEZZGIPZOVGOBH-SDNWHVSQSA-N 279.252 1.515 30 40 CDEB C/C(=N\NC(=S)N1CCC[C@H](C)C1)c1cccc[n+]1[O-] 17139751 RKQYEBQBENIIJY-NUFCYMDASA-N 292.408 1.650 30 40 CDEB C=C(C)CNC(=O)NCCCN1CCC[C@@H](C)C1 161984893 IUVUYZDBQRKQCR-CYBMUJFWSA-N 253.390 1.984 30 40 CDEB CC(C)[C@@H](Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-])C(=O)O 4709324 VNPFNMGCCQGWEE-GFCCVEGCSA-N 288.263 1.859 30 40 CDEB C[C@@H]1CN(c2nc3ccccc3cc2C#N)CCN1 71385693 JOEHSCDMHADNKC-LLVKDONJSA-N 252.321 1.905 30 40 CDEB CCOC(=O)CCSc1n[nH]c(/N=C(/C)O)n1 33114975 NHFSPJKGKCWTCQ-UHFFFAOYSA-N 258.303 1.458 30 40 CDEB CC(C)=NOc1nc(N(C)C)nc(N2CCCCC2)n1 539725 PIDJADDVKRXJAB-UHFFFAOYSA-N 278.360 1.703 30 40 CDEB CCCc1nnc(/N=C(\O)C2=NN(C)C(=O)CC2)s1 26836683 RORACOAZQSGLKV-UHFFFAOYSA-N 281.341 1.687 30 40 CDEB CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)cc1N 3300541 RENGKSBKTVTDLI-UHFFFAOYSA-N 295.726 1.451 30 40 CDEB C[C@H](OCCCn1cc(C#N)c(O)nc1=O)c1ccccc1 48331851 PDNPHAVHKDGGNE-LBPRGKRZSA-N 299.330 1.988 30 40 CDEB C=CCNC(=O)c1nc(-c2ccc(N(C)C)cc2)no1 20745632 DDKUBMDLQRFCHH-UHFFFAOYSA-N 272.308 1.718 30 40 CDEB Cc1cccc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)c1 49389851 MVKJSHAOKSUTLU-UHFFFAOYSA-N 287.344 1.415 30 40 CDEB CCCCc1nc2c3ccccc3n(CC#N)c(=O)n2n1 65552715 IKCAFPFVYXLCNN-UHFFFAOYSA-N 281.319 1.910 30 40 CDEB CCc1nn(C[C@H](O)COC(C)C)c(=O)c(C#N)c1CC 83817729 QQWYVBMTWDOIIM-NSHDSACASA-N 293.367 1.026 30 40 CDEB CCN(CC1CCN(/C(N)=N/C)CC1)C(=O)OC(C)(C)C 95975402 STSTYGJNKZSZAC-UHFFFAOYSA-N 298.431 1.900 30 40 CDEB C#CCN1CCN([C@H](C)c2cccc([N+](=O)[O-])c2)CC1 89946464 XEUQQZJSJZSIFV-CYBMUJFWSA-N 273.336 1.907 30 40 CDEB COCCN1C[C@@H]2CN(CC#N)CC[C@@]2(c2ccccc2)C1 306139300 SUENDLHMGPHUAO-ROUUACIJSA-N 299.418 1.732 30 40 CDEB C=CCn1c(=O)nc2n1C(=O)N(c1ccc(OC)cc1)C2 32070945 APUDGUXQBWYLAL-UHFFFAOYSA-N 286.291 1.228 30 40 CDEB COCCn1c(C#N)cc(N)c1OCCC(C)(C)OC 225878417 AGSVLKNHHULCMB-UHFFFAOYSA-N 281.356 1.782 30 40 CDEB COCCn1nc(OCc2ccc(F)cc2)c(C#N)c1N 225838174 FCWBTBVHZWPMJS-UHFFFAOYSA-N 290.298 1.701 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccc(C)cc1Br 42646276 OLOBFSCULUVVPL-UHFFFAOYSA-N 297.152 1.998 30 40 CDEB C[C@H](N1CCN(c2nccnc2C#N)CC1)C(F)(F)F 96453774 XBUSODJGVSAZAX-VIFPVBQESA-N 285.273 1.421 30 40 CDEB Cc1ccc(C(=O)NC2CCN(CCC#N)CC2)o1 51097897 DGDZVDKTCAEDDN-UHFFFAOYSA-N 261.325 1.696 30 40 CDEB CCN(CCO)c1nc(C(F)(F)F)ccc1C#N 78836097 BPRCCUDSWCTORQ-UHFFFAOYSA-N 259.231 1.791 30 40 CDEB C=CC/N=C(/NC[C@@H](O)c1ccccc1F)NC1CC1 84638105 HKEVRDNXLOXOQQ-CQSZACIVSA-N 277.343 1.743 30 40 CDEB COc1ccc(-n2cnc(=O)c(C#N)c2SC)cc1 13363194 WAIWPDMZJHFGMK-UHFFFAOYSA-N 273.317 1.835 30 40 CDEB C=CCCNC(=S)NC(=O)/C=C/c1ccco1 6293407 RBRKFMFALBTQSB-VOTSOKGWSA-N 250.323 1.860 30 40 CDEB N#Cc1ccc(CS(=O)(=O)NCc2ccccn2)cc1 9912565 IFPSRAHRPXDCMU-UHFFFAOYSA-N 287.344 1.573 30 40 CDEB COc1ccccc1/C=N/n1c(SC)nnc(C)c1=O 18193353 OXYGPYFQQBFGQG-RIYZIHGNSA-N 290.348 1.559 30 40 CDEB CCOC(=O)c1c(SC)c(C#N)c(=O)n2c1NCC2 101356306 JFNFCNMXCFXGCE-UHFFFAOYSA-N 279.321 1.044 30 40 CDEB N#C[C@H]1c2nc3ccccc3n2[C@H]2C[C@@]1(O)[C@@H]1OC[C@H]2O1 100121462 RGSXMPATGNQVID-VOUTZNEASA-N 283.287 1.074 30 40 CDEB CN(Cc1cnn(C)c1)C(=O)Nc1cccc(C#N)c1 40526268 VNRLYQKCMKWTSX-UHFFFAOYSA-N 269.308 1.956 30 40 CDEB O=C(O)[C@@H](/N=C/c1ccccc1O)[C@@H](O)c1ccccc1 20509303 GFGFDSRGTDIDCD-VOSWBJTRSA-N 285.299 1.998 30 40 CDEB N#Cc1c(-c2ccccc2)nn2c(=O)cc(N)[nH]c12 104848445 MLPJMFZRDFJQHB-UHFFFAOYSA-N 251.249 1.143 30 40 CDEB CN(CC#N)C(=O)Cc1csc(-c2cccnc2)n1 58391533 UXRGWPYKDPCHBZ-UHFFFAOYSA-N 272.333 1.730 30 40 CDEB C[C@]12CN(/N=C/c3ccccn3)[C@]3(C(N)=O)C[C@H]1CC[C@@]23C 100920494 ALEAAHWQTUYBPS-BLVVTJKFSA-N 298.390 1.782 30 40 CDEB CO/N=C/Nc1nc2nccc(-c3cccnc3)n2n1 4041479 OWJDQIQTYCDUAA-UHFFFAOYSA-N 269.268 1.188 30 40 CDEB N#CCCn1cc(/C=N/NC(N)=S)c(-c2ccccc2)n1 13683892 BBZLLQZQZBAWOS-RQZCQDPDSA-N 298.375 1.631 30 40 CDEB COc1ccc(-n2cnnc2SCCC#N)cn1 69599521 YXCZNAIWTNNBRQ-UHFFFAOYSA-N 261.310 1.677 30 40 CDEB N#Cc1cccc(NC(=O)NCC2(O)CCOCC2)c1 69808536 MKIRPMKKWORRSX-UHFFFAOYSA-N 275.308 1.221 30 40 CDEB N#Cc1ccc(N2CCC[C@@H](CS(N)(=O)=O)C2)c(F)c1 98016030 ODMQIWDWGPZHGU-LLVKDONJSA-N 297.355 1.202 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC(C)C 9953540 DTFQJFWTRXEUCP-UHFFFAOYSA-N 261.325 1.321 30 40 CDEB CN1CCCN(CC(=O)NCC#N)c2cc(Cl)ccc21 76040463 UUNBVAXVAGURLB-UHFFFAOYSA-N 292.770 1.626 30 40 CDEB C=CCNC(=O)CN1CCN(CCc2ccccc2)CC1 32843163 LLUAHTOBOGIZNK-UHFFFAOYSA-N 287.407 1.149 30 40 CDEB N#C[C@@H]1CCCC[C@@H]1OC(=O)CCN1CCCC1=O 78612088 UUUQMXRSPYBXME-RYUDHWBXSA-N 264.325 1.624 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C#N 218383480 NPSRTNPMWNEEAL-AXFHLTTASA-N 270.741 1.071 30 40 CDEB COC(=O)C1=C[C@H]2[C@H]3[C@@H]1C=C[C@@H]3C(C#N)(C#N)C2(C#N)C#N 45070589 BHUXPMIGPXBCNJ-IXOXFDKPSA-N 290.282 1.215 30 40 CDEB C#CCC(C)(C)OC[C@H](O)CN1C[C@H](C)O[C@@H](C)C1 226624644 ULYFPOYSVRWWBS-MELADBBJSA-N 269.385 1.275 30 40 CDEB C[C@@H](CCn1cccn1)OC(=O)c1c[nH]c(C#N)c1 97374870 KVGDETGSMJYYNB-JTQLQIEISA-N 258.281 1.718 30 40 CDEB C=CCNC(=O)[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C 96416864 VHJYZUKDQLPCJA-MNOVXSKESA-N 268.357 1.982 30 40 CDEB CNC(=S)N/N=C\c1ccc(OC)c(OC)c1OC 5181175 RFTYHLZLOBIITG-AUWJEWJLSA-N 283.353 1.140 30 40 CDEB COC(=O)C[C@@]1(O)OC(c2ccc(Cl)cc2)=CC1=O 5526168 DBVZNDQTFOIXRA-CYBMUJFWSA-N 282.679 1.532 30 40 CDEB NC(N)=N/N=C/c1c(-c2ccccc2)nc2sccn12 5647133 KDBAPMXTNHFRIH-LZYBPNLTSA-N 284.348 1.670 30 40 CDEB CCOc1cc(C#N)cc(Br)c1OCC(N)=O 5953422 GPHBOERLLOLTAD-UHFFFAOYSA-N 299.124 1.584 30 40 CDEB C[C@H](NC(=O)c1ccc(=O)[nH]c1)c1ccc(C#N)cc1 37493087 YATQTHRXYXLWDH-JTQLQIEISA-N 267.288 1.738 30 40 CDEB N#Cc1cc(NC[C@@]2(CCO)CCOC2)ccc1[N+](=O)[O-] 97145142 VHQZFRONWIZAEL-CQSZACIVSA-N 291.307 1.667 30 40 CDEB O/C(COCC1CC1)=N\c1nc(-c2ccccn2)n[nH]1 58330376 RPQKHERBHKYYSR-UHFFFAOYSA-N 273.296 1.881 30 40 CDEB CCCCn1nnnc1Cn1c(C)cc(C)c(C#N)c1=O 48345924 LSFFOPKTVGZCCQ-UHFFFAOYSA-N 286.339 1.172 30 40 CDEB C=CCn1ccnc1[C@](O)(CC(C)=O)C(F)(F)F 9115560 JTWNNWSYOOOFMB-SNVBAGLBSA-N 262.231 1.798 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)NC[C@H]1CCCNC1 70430888 CBSZBEUNGXNPIE-ZDUSSCGKSA-N 293.392 1.145 30 40 CDEB O=C1C[C@@H](C(=O)O)C2=C(C[C@@H](c3ccco3)CC2=O)N1 20134442 YVSPYMYXMZBLTD-HTQZYQBOSA-N 275.260 1.201 30 40 CDEB C=CCNC(=O)NC(=O)CSc1ccoc1C 131407445 SQJBDZGFFAVAPM-UHFFFAOYSA-N 254.311 1.692 30 40 CDEB C[C@@H]1CCCN(/C(N)=N/C[C@@H]2CCCCS2(=O)=O)C1 195559375 JRMZZWOQJWYQFJ-NEPJUHHUSA-N 287.429 1.000 30 40 CDEB COC(=O)[C@@H](c1cccc(C#N)c1)N1CC[C@H](CCO)C1 83211752 IAPGGSWZQLEHQH-IUODEOHRSA-N 288.347 1.477 30 40 CDEB CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@@H](F)C1 49587219 IBRYORODRHGOCR-IUCAKERBSA-N 297.348 1.310 30 40 CDEB C=CCCC(=O)NCCN1Cc2ccccc2OCC1=O 238952606 XGMOYGPKHANOHR-UHFFFAOYSA-N 288.347 1.490 30 40 CDEB C=CCN1C(=O)CCCC12CCN(C(=O)COC)CC2 96158607 MGEKHWJYYXIMLY-UHFFFAOYSA-N 280.368 1.193 30 40 CDEB Cc1cc2c(cc1Cl)C(=O)[C@H]([N+](=O)[O-])C(=O)O2 604220390 HJCFPJMLEPQEKX-QMMMGPOBSA-N 255.613 1.395 30 40 CDEB CN(C[C@@H](O)COCc1ccccc1)c1ccc(C#N)cn1 71902799 ZKHMADNRTOYDAW-MRXNPFEDSA-N 297.358 1.967 30 40 CDEB CCOC(=O)C/C(C)=N\Nc1ccncc1[N+](=O)[O-] 16682262 CBNBLEQEYLFABR-JYRVWZFOSA-N 266.257 1.731 30 40 CDEB COc1ccccc1OC[C@H](C)C/N=C(/N)N(C)C 160763972 MLZAXIKISVVWCD-LLVKDONJSA-N 265.357 1.586 30 40 CDEB Cc1ccnc(N2CCN(c3ccnc(C#N)c3)CC2)n1 2086881834 JABZCXDVZGSEHZ-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1 19362832 PEFIVMPSAKGNOP-UHFFFAOYSA-N 268.364 1.797 30 40 CDEB CC/C(NCCO)=C1/C(=O)CC(C)(C)C(C(=O)OC)=C1O 103911644 WPTQPJQHUQKPPB-PKNBQFBNSA-N 297.351 1.217 30 40 CDEB C=CCNS(=O)(=O)c1ccccc1Br 10214554 DZDAWAHGZGVHRS-UHFFFAOYSA-N 276.155 1.913 30 40 CDEB Cc1cc(C)nc(N(C)CCCc2n[nH]c(N)c2C#N)n1 12525513 ODGISKRGBLFUDF-UHFFFAOYSA-N 285.355 1.339 30 40 CDEB N#Cc1nc(NC(=O)c2ccc(Cl)o2)[nH]c1C#N 26268249 JSPCWIPJRHTFSN-UHFFFAOYSA-N 261.628 1.652 30 40 CDEB CN(C)/C=N/c1c(C#N)nnn1Cc1ccccc1 100007041 MZMCHUTUNVOTQR-XNTDXEJSSA-N 254.297 1.419 30 40 CDEB NC(N)=N/N=C/c1cccn1-c1ccccc1Cl 44804340 REQPKUXZJFUFGE-LZYBPNLTSA-N 261.716 1.738 30 40 CDEB N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCCC1 2509657 FEVKQAJBYCXOHR-UHFFFAOYSA-N 295.346 1.778 30 40 CDEB C/C(=N/N1CCOCC1)c1cccc(N2CCOC2=O)c1 63554380 LJMWTYWMNZWJPO-VBKFSLOCSA-N 289.335 1.699 30 40 CDEB Nc1ncnc(N/N=C/c2ccc(O)cc2)c1[N+](=O)[O-] 4063174 QXCPFJPDDNQPLE-PJQLUOCWSA-N 274.240 1.119 30 40 CDEB N#Cc1ccc(N2CCC[C@@H]2C(=O)O)c([N+](=O)[O-])c1 4051737 UYIWNUZVBXSYDJ-SNVBAGLBSA-N 261.237 1.520 30 40 CDEB N#Cc1cn[nH]c1NC(=O)COc1ccccc1[N+](=O)[O-] 72260303 XRAAGGQAKOEIDS-UHFFFAOYSA-N 287.235 1.207 30 40 CDEB N#Cc1nc(N2CC[C@@H](CCO)C2)ccc1Cl 76063326 JRSACGWGNPVSOS-VIFPVBQESA-N 251.717 1.815 30 40 CDEB C=C(C)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccc(F)c(F)c1 186042971 RVMCIDQNYFWCFK-GXTWGEPZSA-N 294.301 1.977 30 40 CDEB COc1ccc(N2CC(=O)[C@@H](C#N)C2)cc1Cl 72206687 VOASYYAONXGLFX-QMMMGPOBSA-N 250.685 1.877 30 40 CDEB O=C(NCC#Cc1ccccc1)N[C@H]1CCN2CCCC[C@H]12 45431896 SRRWEBVWOMVQPP-DLBZAZTESA-N 297.402 1.964 30 40 CDEB COC(=O)[C@@H]1C[C@H]1C(=O)N(CCC#N)c1ccccc1 78999935 WTMPMHJHDBKRQY-CHWSQXEVSA-N 272.304 1.742 30 40 CDEB CN(C)C(=O)[C@@H]1CCCN1c1ccc(C#N)cc1F 98018543 CPNITUXZEWUUAJ-ZDUSSCGKSA-N 261.300 1.754 30 40 CDEB O=C1CCCC2=C1[C@@H](c1ccc(O)c(O)c1)n1ncnc1N2 18195943 AOAVFTBRCFXQNL-CQSZACIVSA-N 298.302 1.711 30 40 CDEB CC(C)NC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 204964889 GZTCIBMEMCRMQQ-UHFFFAOYSA-N 290.172 1.519 30 40 CDEB N#Cc1cccnc1N1C[C@@H]2CCCC[C@]2(CO)C1 1888843740 ZWQGWWGVZNAKBP-DZGCQCFKSA-N 257.337 1.942 30 40 CDEB CCC(CC)(CN)NS(=O)(=O)c1cc(C#N)ccc1C 70431014 HWUWZUUGHAPXDB-UHFFFAOYSA-N 295.408 1.663 30 40 CDEB C=CCNc1ncnc2c1ncn2C[C@@H]1CCCO1 2298048308 XLBJWHPKXZDZKB-JTQLQIEISA-N 259.313 1.603 30 40 CDEB COc1ccc(/C=N/NC(N)=S)cc1Br 80761 GQZRQQWCCXHLPE-LFYBBSHMSA-N 288.170 1.625 30 40 CDEB Cc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1 421737 ABTKPMQKGGBOTK-UHFFFAOYSA-N 299.359 1.970 30 40 CDEB O=C[C@]1(CCc2ccc(Cl)cc2)NC(=O)NC1=O 2044123 URRAORPLKZZYEP-LBPRGKRZSA-N 266.684 1.050 30 40 CDEB CC(C)[C@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 3168796 MQRBTEXTXJWNHF-HOCLYGCPSA-N 275.348 1.488 30 40 CDEB C#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1 22761605 JEKJMPPCOCGSIS-AWEZNQCLSA-N 296.326 1.370 30 40 CDEB CCNC(=S)N/N=C/c1cc(Cl)c(O)c(OC)c1 7008235 URNASOOQKKSDDO-MKMNVTDBSA-N 287.772 1.872 30 40 CDEB COc1ccc2ncc(C#N)c(N3CCNCC3)c2c1 53994940 QIVJAUSIAHVJFK-UHFFFAOYSA-N 268.320 1.525 30 40 CDEB CN(C)c1nc(Nc2ccccc2)nc(OCC#N)n1 2193311 JOTGIHUXKDKMGI-UHFFFAOYSA-N 270.296 1.584 30 40 CDEB O=C(COc1ccc([N+](=O)[O-])c(F)c1)/N=C1/NCCS1 49486129 MDWYERISZPJICX-UHFFFAOYSA-N 299.283 1.332 30 40 CDEB CC(=O)OC1CCN(C(=O)c2cccc(C#N)c2)CC1 64554066 CIDAKKADENTTOE-UHFFFAOYSA-N 272.304 1.726 30 40 CDEB CN(C)CCCn1c(N)c(C#N)c2nc3ccccc3nc21 4769646 GLCBOJPLYOBEJR-UHFFFAOYSA-N 294.362 1.990 30 40 CDEB COCCN(CCOC)c1ncc(C#N)cc1Cl 68621592 DJXLZHPAYFAQGJ-UHFFFAOYSA-N 269.732 1.706 30 40 CDEB N#Cc1ccccc1CN1CCC[C@H]1C(=O)N1CCOCC1 71841844 VYUXTITTYSKWJV-INIZCTEOSA-N 299.374 1.381 30 40 CDEB CC(C)C/N=C1\NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN12 89119933 PRWAIMOLLQITDO-GFCCVEGCSA-N 296.415 1.523 30 40 CDEB COC[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 217986906 WOLQNBZCYSJKOI-OLZOCXBDSA-N 265.334 1.697 30 40 CDEB C=CCNC(=O)N1CCC[C@@H](CNC(=O)C(C)(C)C)C1 79036873 NAZGASZLSCZSQC-LBPRGKRZSA-N 281.400 1.756 30 40 CDEB CN1C[C@H](c2ccccc2)[C@@H](/N=C(/O)c2cncnc2)C1 329554338 GRBFRFCPROXMFO-CABCVRRESA-N 282.347 1.879 30 40 CDEB C#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2F)C1 46161679 IYJNZDRWBBLNKV-LLVKDONJSA-N 274.295 1.236 30 40 CDEB CC(C)C[C@H](/C(O)=N/c1ncn[nH]1)N1CCCCC1=O 88290943 QLUJXYNWCKLFIO-SNVBAGLBSA-N 279.344 1.820 30 40 CDEB CCOC(=O)[C@@H]1CC[C@H](C#N)N1C(=O)OC(C)(C)C 96675742 PNSXUALFEXVBCM-ZJUUUORDSA-N 268.313 1.841 30 40 CDEB CC[C@@H](/C(=N/O)c1ccc(F)cc1)S(C)(=O)=O 96524569 VINQPHQORQATAE-GYXQTMOZSA-N 259.302 1.827 30 40 CDEB CO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1cccc(C#N)c1)C2 247953924 NGBKCTUPCUKPOV-MJBXVCDLSA-N 256.305 1.808 30 40 CDEB COC[C@]1(C(=O)O)CCCN(C(=O)C2(C#N)CCCC2)C1 262906907 MUBLOXSHNKZECN-HNNXBMFYSA-N 294.351 1.410 30 40 CDEB CCCN(C)S(=O)(=O)/N=C(\O)c1cc(C)oc1C 89955541 DLTUQSQGZQPQGH-UHFFFAOYSA-N 274.342 1.788 30 40 CDEB Nn1cnnc1N/N=C/c1c(F)cccc1Cl 5749293 GUCGJSABRATJNI-YIXHJXPBSA-N 254.656 1.230 30 40 CDEB CN(CCC#N)C(=O)COc1ccc([N+](=O)[O-])cc1Cl 3442579 KLGJKHIURBGQEA-UHFFFAOYSA-N 297.698 1.999 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)c1cc(OC)no1)C2 1072648240 XEDKLHCZFLZSKF-UHFFFAOYSA-N 277.324 1.017 30 40 CDEB C=CCn1c2ccccc2c2nnc(SCC(N)=O)nc21 51521 DRVMUHRAQGVBSC-UHFFFAOYSA-N 299.359 1.743 30 40 CDEB Cn1ncc(C#N)c1N/C=C1\OC(=O)c2ccccc21 100271771 XDSGTAQQSHIMIQ-WQLSENKSSA-N 266.260 1.873 30 40 CDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(C)c(F)c1 103503045 UGSGIRKMTQEXLI-ZYHUDNBSSA-N 292.310 1.608 30 40 CDEB CCN(CC(=O)NC(C)(C)C)C(=O)c1cccc(C#N)c1 22529097 SAUGNHRJBURBRG-UHFFFAOYSA-N 287.363 1.935 30 40 CDEB CCCCCCCCNC(=O)CSc1nnnn1C 100944065 OJFIKTZYEHMOHQ-UHFFFAOYSA-N 285.417 1.779 30 40 CDEB CCCN/C(N)=N/CC1CCN(C(=O)OC(C)(C)C)CC1 72272493 WCKZNCSTNCOCAK-UHFFFAOYSA-N 298.431 1.948 30 40 CDEB N#Cc1csc(C(=O)N(C2CC2)[C@H]2CC(O)=NC2=O)c1 84283260 KEEHUNXTVYNQRL-VIFPVBQESA-N 289.316 1.480 30 40 CDEB Cn1cnnc1SCC(=O)Nc1sccc1C#N 3396513 ALQUTKNIZAGLGB-UHFFFAOYSA-N 279.350 1.479 30 40 CDEB CC(=O)[C@]1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-] 2397371 VUHVBUZVZYEYDM-LBPRGKRZSA-N 252.270 1.368 30 40 CDEB CCCNC(=O)C1CCN(c2ccc(C#N)cn2)CC1 12820982 FEFZGGCYTKIBTH-UHFFFAOYSA-N 272.352 1.696 30 40 CDEB C/N=C(\NC)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1 65434822 RXQARAZCZXOOKW-JTQLQIEISA-N 282.338 1.586 30 40 CDEB C#CCNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C 67131562 AVJLKGASHQZIIQ-NSHDSACASA-N 266.341 1.525 30 40 CDEB CCN(CC)C(=O)CC/N=C(/N)NCCc1cccs1 70015309 SDUVBQGWMGOSLA-UHFFFAOYSA-N 296.440 1.453 30 40 CDEB CC[C@@H]1CCCCN1S(=O)(=O)/N=C(\O)OC 95452559 NUBQRPGRAIMUKM-MRVPVSSYSA-N 250.320 1.056 30 40 CDEB CCOc1cc(/C=N\n2cnnc2)cc([N+](=O)[O-])c1O 35455650 YWDRGZICUOYQMO-RZNTYIFUSA-N 277.240 1.173 30 40 CDEB C=C[C@]1(C)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO 31156904 GQBRDBUFLQZZBP-IHWVXMPCSA-N 264.321 1.206 30 40 CDEB biogenic,in-vitro CCOC[C@@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218009570 WVEDPEDNPMUKOU-RDBSUJKOSA-N 279.361 1.743 30 40 CDEB C=CCNC(=O)C(=O)Nc1c(F)c(F)c(F)c(F)c1F 48490776 VAYKUPTUGCSGJL-UHFFFAOYSA-N 294.179 1.623 30 40 CDEB CNC(=NCC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)NC 195530061 WQOYEVOAEHMMBN-LBPRGKRZSA-N 298.431 1.818 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccncc1 96245857 VHVROXDKHOBPMQ-CHWSQXEVSA-N 271.320 1.083 30 40 CDEB Cn1cc(C/N=C(/N)N2CCOCC2)c(-c2ccccc2)n1 252492606 MQHUBBCVLIDMQN-UHFFFAOYSA-N 299.378 1.234 30 40 CDEB N#CCc1cccc(C(=O)N2CCC[C@H]2CC(=O)O)c1 262851451 DEGJDZQTKPIFRU-ZDUSSCGKSA-N 272.304 1.832 30 40 CDEB CC(C)(C)OC(=O)N1C[C@@H](C#N)C(=O)C12CCC2 49587293 ASLVWZVGVXNVBX-SECBINFHSA-N 250.298 1.869 30 40 CDEB C#CCN1CCC(C(=O)N2C[C@H]3[C@H](C2)C3(C)C)CC1 102360819 VMAZYCJLZDVKPA-KBPBESRZSA-N 260.381 1.446 30 40 CDEB N#CCCCCN1CC[C@@H](CN2CCOCC2)C1 96424598 RDERHQVOVKGJIW-CQSZACIVSA-N 251.374 1.334 30 40 CDEB CCNC(=O)/C(=N\O)P(=O)(OCC)OCC 4786039 NCBHUYFBBUTUOY-CSKARUKUSA-N 252.207 1.176 30 40 CDEB CNS(=O)(=O)c1ccc(C)c(NC(=O)C2(C#N)CC2)c1 225992346 AHQWMVPOOUKBMF-UHFFFAOYSA-N 293.348 1.145 30 40 CDEB C[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 101357048 FPUULHKIPZJLDQ-GANFFNEQSA-N 294.310 1.781 30 40 CDEB N#Cc1cnn(C(=O)[C@@H]2COc3ccccc32)c1N 78939259 DJHZGINWQILBHP-SNVBAGLBSA-N 254.249 1.153 30 40 CDEB N#C[C@H]1COCCN1C(=O)c1cnn(Cc2ccccc2)c1 78997412 FFHMOOBPJSDRRW-HNNXBMFYSA-N 296.330 1.296 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1ccc2ccccc2c1 103508176 VZSLTHDXZFZOMV-CYBMUJFWSA-N 252.273 1.908 30 40 CDEB C=CCOC(=O)c1cnc2nc(C(F)(F)F)nn2c1C 9926676 ACLCCNGUUQQWID-UHFFFAOYSA-N 286.213 1.794 30 40 CDEB C[C@@H]1Oc2c(C(=O)N3CCOC[C@@H]3C#N)cccc2[C@@H]1C 95410632 XNCYWSYLHKVDJN-WOPDTQHZSA-N 286.331 1.936 30 40 CDEB N#CCCNC(=O)CSc1nnc(C2CC2)n1C1CC1 12789512 RQGIHYGLKLQHLG-UHFFFAOYSA-N 291.380 1.612 30 40 CDEB C=CCN1C(=O)/C(=C/NCCCC(C)C)C(=O)NC1=S 100962690 IAWNAZSQEYBDQV-PKNBQFBNSA-N 295.408 1.325 30 40 CDEB CN(C(=O)COc1ccc(C#N)cc1)C1(C#N)CCC1 49314214 JOIUYMCXFGRXML-UHFFFAOYSA-N 269.304 1.842 30 40 CDEB CC(C)CSCCC/N=C(\N)N1CCOCC1 97021592 NQSRRLWLPXYTQT-UHFFFAOYSA-N 259.419 1.413 30 40 CDEB O=[N+]([O-])c1cc(/C=N/O)ccc1Sc1ncn[nH]1 5995980 SYAKJMNLWDBDHR-UUILKARUSA-N 265.254 1.672 30 40 CDEB C=CCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O 19858189 GOEPJSIMTAAAGV-UHFFFAOYSA-N 287.363 1.906 30 40 CDEB CCN(C[C@H](C)C#N)Cn1ncc2ccccc2c1=O 69416123 GJUHBHHDTPOPIB-GFCCVEGCSA-N 270.336 1.836 30 40 CDEB CCOCCN1CCN(c2ccccc2C#N)CC1 69627087 KJRLKPIEMYHODM-UHFFFAOYSA-N 259.353 1.717 30 40 CDEB CC(C)(C#N)C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69923016 PUIRIYYLYFOHBA-GFCCVEGCSA-N 281.400 1.087 30 40 CDEB CCn1cc(S(=O)(=O)N[C@H](C#N)C2CCCCC2)cn1 89309897 VZQAWOXYKMDVAD-CYBMUJFWSA-N 296.396 1.654 30 40 CDEB CCC(=O)N1CC[C@H](NC(=O)NCC#Cc2ccccc2)C1 89941587 HBVPTGCBJOPHTC-HNNXBMFYSA-N 299.374 1.348 30 40 CDEB Cc1ccc2c(CN3CCN(CC#N)CC3)cc(=O)oc2c1 20353110 QXWPVMFVJXLDGH-UHFFFAOYSA-N 297.358 1.743 30 40 CDEB biogenic,in-vitro CCc1n[nH]c(=N/N=C/c2ccc(C(C)(C)C)cc2)n1N 408720774 ZERLDWMPRPREGD-LICLKQGHSA-N 286.383 1.720 30 40 CDEB CCC(CC)CS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1[N+](=O)[O-] 79037169 WASPWQIBEULWQB-DTWKUNHWSA-N 278.330 1.374 30 40 CDEB CN(C)CC#CCNC(=O)c1ccc(F)c(F)c1 75164291 CWJVKQJPUWDLPF-UHFFFAOYSA-N 252.264 1.260 30 40 CDEB Cc1ccc(F)cc1NC(=O)C(=O)N(C)[C@H](C)CC#N 132140575 XYYWHORLCMQVQQ-SNVBAGLBSA-N 277.299 1.833 30 40 CDEB C=CCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccc(C)cc1 96181575 ZATMLICJNZHEPP-CABCVRRESA-N 288.347 1.196 30 40 CDEB Cn1cnn(Cc2ccccc2C(C)(C)C#N)c1=O 95442547 OJZWQUNXAYJTDS-UHFFFAOYSA-N 256.309 1.431 30 40 CDEB C[C@@H](O)[C@H]1CCN(C(=O)NCc2cccc(C#N)c2)C1 97372685 PNMOPFRNWWYFOA-RISCZKNCSA-N 273.336 1.471 30 40 CDEB C=CCO[C@@H]1CO[C@]2(CCCN(C(=O)c3ccno3)C2)C1 96223582 NVBRCDUZUJDOIM-SWLSCSKDSA-N 292.335 1.641 30 40 CDEB N#Cc1ccc(CNS(=O)(=O)CCCF)c(F)c1 96456121 NDULTVJPSHSBAK-UHFFFAOYSA-N 274.292 1.476 30 40 CDEB C[C@H]1CN(CC#CCN2CCCO[C@H](C)C2)CCCO1 252503267 VAMUFKDNXADZGX-IYBDPMFKSA-N 280.412 1.211 30 40 CDEB Cc1ccc(F)cc1S(=O)(=O)N1CCOC[C@@H]1C#N 96428508 XQCYJMKOWWUTDI-NSHDSACASA-N 284.312 1.047 30 40 CDEB Cc1nnc(S)n1/N=C/c1ccc([N+](=O)[O-])o1 8227668 OFLDZCDYRPCZMV-RUDMXATFSA-N 253.243 1.259 30 40 CDEB N#Cc1ncn(Cc2noc(-c3cccs3)n2)n1 21915127 PMFGLGZBPVWBKC-UHFFFAOYSA-N 258.266 1.310 30 40 CDEB C=CCN(CC=C)C(=O)c1n[nH]c(=O)c2ccccc12 33023931 RXMOJZNHRVFNIG-UHFFFAOYSA-N 269.304 1.737 30 40 CDEB C=CCNC(=O)C(=O)NCCc1ccc(Cl)cc1 3096090 OLCTXOAZAQCQAZ-UHFFFAOYSA-N 266.728 1.301 30 40 CDEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/n1cnnc1 100345783 GGEJALBVLOLXKC-DYPRAHPUSA-N 268.280 1.151 30 40 CDEB CC1=NN(C2=NCCS2)C(=O)/C1=N\Nc1ccccc1 100913669 FFISKORZNOUWTB-WJDWOHSUSA-N 287.348 1.775 30 40 CDEB N/C(=N/C1CC1)N1CCN(c2ccccc2F)CC1 52038394 SXJWPYYACIAVQW-UHFFFAOYSA-N 262.332 1.425 30 40 CDEB O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1O 335854 VEABBDUXRVQIQY-UHFFFAOYSA-N 258.189 1.733 30 40 CDEB O=c1[nH]cc(C(F)(C(F)(F)F)C(F)(F)F)c(=O)[nH]1 1631667 RUKXKUXHBRQYLK-UHFFFAOYSA-N 280.099 1.353 30 40 CDEB CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(CC#N)cc1 8126149 ZXTYLZBZGOHSKK-GWCFXTLKSA-N 288.351 1.774 30 40 CDEB Cc1ccccc1[C@H](C)NS(=O)(=O)N(C)CCC#N 27951578 DYYURNHDTXCEJO-LBPRGKRZSA-N 281.381 1.736 30 40 CDEB Cc1nc(CNC(=O)N(C)C[C@@H](C)C#N)cs1 45343851 XJRLOPHKRQPIRK-QMMMGPOBSA-N 252.343 1.753 30 40 CDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(CC)s1 92463797 YQUCGTUCMQAVRB-UHFFFAOYSA-N 289.378 1.572 30 40 CDEB Clc1ccc(/C=N/C23CN4CN(CN(C4)C2)C3)cc1 19322976 NIGHNDZWHMYZDR-FZSIALSZSA-N 276.771 1.317 30 40 CDEB N#Cc1ncn(CCOc2ccc(Br)cc2)n1 14143268 PIKOIOZYQQFFPQ-UHFFFAOYSA-N 293.124 1.991 30 40 CDEB CC(C)=CC(=O)OCC(=O)N[C@](C)(C#N)C(C)C 7778694 OWDCGWLXNYVVOE-CYBMUJFWSA-N 252.314 1.550 30 40 CDEB CC(=O)c1ccc(C(=O)N2CCOC[C@H]2C#N)cc1 81739806 KQCNSJDWHMTQTA-CYBMUJFWSA-N 258.277 1.254 30 40 CDEB C=CCOC1CCN(C(=O)CCn2cccn2)CC1 84638168 DBKDCWAHIBVCJU-UHFFFAOYSA-N 263.341 1.467 30 40 CDEB N#Cc1ccc(NC(=O)NCC(=O)Nc2ccccn2)cc1 89883853 TZSFORKVPOAPJN-UHFFFAOYSA-N 295.302 1.713 30 40 CDEB CCN(CC#N)C(=O)[C@H]1Cc2cc(C)c(C)cc2O1 76065864 KSSHZTCNASJEOG-CQSZACIVSA-N 258.321 1.979 30 40 CDEB CC1(C)OB(c2nccc3ncccc23)OC1(C)C 211337323 URZOCORXLXMPQI-UHFFFAOYSA-N 256.114 1.929 30 40 CDEB CC(=O)N1CCC(C(=O)O[C@H]2CCCC[C@@H]2C#N)CC1 78612078 UQFHFNPMECJBKJ-KGLIPLIRSA-N 278.352 1.870 30 40 CDEB CCOc1ccccc1C(=O)ON1C(=O)CCC1=O 217887835 LFCMJGNWORZZEE-UHFFFAOYSA-N 263.249 1.306 30 40 CDEB CCCN1C(=O)/C(=N/NC(=S)NCC)c2ccccc21 136668857 RQFDGGIVXVBSOS-FOWTUZBSSA-N 290.392 1.631 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO 225651076 ZYYLIJAKLBWQIW-IJLUTSLNSA-N 285.752 1.353 30 40 CDEB C=CCNC(=O)[C@H]1CCC(=O)N1Cc1c[nH]c2ccccc12 223400756 URPYCXGWSBNVRN-OAHLLOKOSA-N 297.358 1.961 30 40 CDEB CC#CCN1CCCc2ccc(S(N)(=O)=O)cc21 96444956 IKMOMQWZVTUAGP-UHFFFAOYSA-N 264.350 1.110 30 40 CDEB Cn1cccc1/C(O)=N/S(=O)(=O)c1cccc(F)c1 96442697 TUNZAFVAYYAFRA-UHFFFAOYSA-N 282.296 1.858 30 40 CDEB C=CC/N=C(\NCCC(C)C)NCCS(=O)(=O)CC 75127802 PBRZHXOMFTUQOC-UHFFFAOYSA-N 289.445 1.188 30 40 CDEB CC(C)(C#N)C(=O)Nc1cc(S(C)(=O)=O)ccc1F 71971373 VDPVPDSTPJCPEJ-UHFFFAOYSA-N 284.312 1.717 30 40 CDEB COC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O 6403320 LHKORPVWCWZALZ-UHFFFAOYSA-N 254.625 1.574 30 40 CDEB biogenic C[C@@H]1O[C@@H](C)[C@@H](O)C2=C1C(=O)c1ccccc1C2=O 5664632 HKZOWIWONQIFID-UVPNAGLESA-N 258.273 1.530 30 40 CDEB CC(=O)OCC[C@H]1S/C(=N/N=C/c2ccco2)NC1=O 16805880 MQTYYAXHNRKJDD-SRMXYGTFSA-N 295.320 1.154 30 40 CDEB O=S1(=O)C=CC(N/N=C/c2ccc3ccccc3n2)=C1 1592652 SMZQHTKYOFCVEP-OQLLNIDSSA-N 285.328 1.942 30 40 CDEB O=C1C=CC(=NS(=O)(=O)c2cccs2)C=C1 207348 ZLTWTVVLWUKDKY-UHFFFAOYSA-N 253.304 1.573 30 40 CDEB CC(=O)Nc1ccc(C(=O)C[n+]2ccccc2)cc1 3155261 YYECZIKNCXBBRM-UHFFFAOYSA-O 255.297 1.815 30 40 CDEB CCNC(=S)N/N=C/c1cc2c(cc1OCC)OCO2 6655076 YDVUWSRTIPIJAR-VIZOYTHASA-N 295.364 1.632 30 40 CDEB NC1=C(c2nc3ccccc3s2)C(=O)CN1CCCO 3219873 VFGVRJGDPRPMNE-UHFFFAOYSA-N 289.360 1.191 30 40 CDEB C#CCOc1ccc(CCNC(=O)[C@H](C)n2cncn2)cc1 58278268 BIKLFRDCZGKSLI-ZDUSSCGKSA-N 298.346 1.210 30 40 CDEB Cc1occc1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 12972007 VYBVONJOTUFDJR-UHFFFAOYSA-N 296.330 1.817 30 40 CDEB CC(=O)N1CCCN(Cc2cn3ccccc3c2C#N)CC1 71793329 GAIIZNXFARZTDH-UHFFFAOYSA-N 296.374 1.865 30 40 CDEB C#CCN(CC#C)C(=O)Cc1ccc(O)cc1Cl 96487110 HMKPMYWURYMMBL-UHFFFAOYSA-N 261.708 1.683 30 40 CDEB COCCNC(=O)CCNc1ccc(Cl)cc1C#N 69707720 SVXPIWOICQYMAR-UHFFFAOYSA-N 281.743 1.776 30 40 CDEB Cn1cc(S(=O)(=O)Oc2cccc(F)c2C#N)cn1 95438645 NJKJVEOSILPRCI-UHFFFAOYSA-N 281.268 1.199 30 40 CDEB N/C(=N/[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1)N1CCOCC1 97022738 DMKRVSZUGCQOOR-GXFFZTMASA-N 297.761 1.982 30 40 CDEB C#CCNC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C 67131561 AVJLKGASHQZIIQ-LLVKDONJSA-N 266.341 1.525 30 40 CDEB N#Cc1cc(F)ccc1NC(=O)c1nccnc1C(=O)O 31812500 ZTFKCPGPIPZLCF-UHFFFAOYSA-N 286.222 1.438 30 40 CDEB Cc1cc(Br)ccc1C1=C(O)NC(=O)C1=O 31659397 IAJXZVDXBBFLSL-UHFFFAOYSA-N 282.093 1.683 30 40 CDEB C=C(C)CN1C(=O)CCc2cc(OCCN)ccc21 218792768 FRYYNJXAHIDNQC-UHFFFAOYSA-N 260.337 1.879 30 40 CDEB Cc1nc2ccccc2c(=O)n1N=C1CCN(C)CC1 32124742 UOSZKCBTAZEPFW-UHFFFAOYSA-N 270.336 1.635 30 40 CDEB CC#CCn1cc(I)cc(C)c1=O 95975455 VGOXLDANSDVEMT-UHFFFAOYSA-N 287.100 1.785 30 40 CDEB COc1cc(/C=N/Nc2nnc(C)n2N)c(Cl)cc1O 16363388 FNGPAVNGHJPRBN-LHHJGKSTSA-N 296.718 1.114 30 40 CDEB N#Cc1ccccc1S(=O)(=O)N(CC(=O)O)C1CCC1 593943060 BRGNAUJDZICTHH-UHFFFAOYSA-N 294.332 1.186 30 40 CDEB COc1ccc(OC)c2c1CN(CCCC#N)C[C@H]2O 53145978 URSYJKMSOKPCSN-GFCCVEGCSA-N 276.336 1.857 30 40 CDEB CC#C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)C(C)C 1641752 PIQGPSJRLJWWML-ZFWWWQNUSA-N 265.353 1.034 30 40 CDEB N#Cc1csc(C(=O)N2CC(=O)N[C@H]3CCCC[C@@H]32)c1 95412493 FLDKCSGRJUWAQQ-QWRGUYRKSA-N 289.360 1.503 30 40 CDEB N#CCN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1 71184979 KAWIEYLNLXBJRP-UHFFFAOYSA-N 264.260 1.379 30 40 CDEB C[C@@](C#N)(NC(=O)CSc1ncccn1)C1CC1 6650756 FXBVAJJYAUVPDM-LBPRGKRZSA-N 262.338 1.377 30 40 CDEB N#Cc1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 19518683 GMHVEKSPQJKIOW-LLVKDONJSA-N 266.322 1.016 30 40 CDEB O=C(C#CC1CCC1)NCc1ccc2c(c1)OCO2 96007084 LEBBNDHNEWXFHH-UHFFFAOYSA-N 257.289 1.835 30 40 CDEB CNS(=O)(=O)C[C@H]1CCCN1c1ccc(C#N)cc1F 96455842 CXAWTPBQMPMKCV-LLVKDONJSA-N 297.355 1.215 30 40 CDEB N#Cc1c[nH]c(C(=O)Nc2ccc(CCO)cc2)c1 89787533 UOTPTCQXYGLINO-UHFFFAOYSA-N 255.277 1.673 30 40 CDEB C=C(C)CN1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 76055419 UTVHJMIUHNLQFY-HIFRSBDPSA-N 265.401 1.047 30 40 CDEB C=CCNC(=O)[C@H]1CSCN1C(=O)CC(C)(C)C 78602951 CTXCIEABQCQEOG-SNVBAGLBSA-N 270.398 1.626 30 40 CDEB N#CCC[C@H](C#N)Cn1cnc2c(N3CCCC3)ncnc21 92857400 UKSJSRUERKOQJK-GFCCVEGCSA-N 295.350 1.870 30 40 CDEB C=C[C@]1(N)C[C@]1(C(=O)OCC)C(=O)OC(C)(C)C 96662702 MSOSARRMGWPUFP-STQMWFEESA-N 255.314 1.165 30 40 CDEB CC[C@H](/C(=N/O)c1ccc(N)cc1)S(C)(=O)=O 96524560 AFWNEEVJVOYSFA-IMTQZCPYSA-N 256.327 1.270 30 40 CDEB N#CCC[C@H](C#N)CN1C(=O)c2ccc(F)cc2C1=O 96452418 JEZWGRQCFVWPQL-SECBINFHSA-N 271.251 1.865 30 40 CDEB C=CCO[C@@H]1C[C@H]2CN(Cc3ccoc3)CCN2C1 96054966 PEWSDNBMXABREM-LSDHHAIUSA-N 262.353 1.741 30 40 CDEB CCOC(=O)c1c(Br)c(C)nc(O)c1C#N 8672883 XAJJLBJTHIWPAH-UHFFFAOYSA-N 285.097 1.907 30 40 CDEB CC(C)NC(=O)[C@H](C#N)C(=O)c1ccc(Br)o1 100871168 KYQPGASZPADMIP-SSDOTTSWSA-N 299.124 1.889 30 40 CDEB CCNC(=S)N/N=C/c1cccc(OCC)c1O 5979475 DUXHGUMAPVAOMY-RIYZIHGNSA-N 267.354 1.609 30 40 CDEB O=C1CSC(N/N=C/c2c[nH]c3ccccc23)=N1 6197742 KHHBZEAUYOMXLV-MKMNVTDBSA-N 258.306 1.721 30 40 CDEB Cc1nc(C#N)c(C#N)n1CCOCC(F)(F)F 155313718 KMFJQLWJURJCRP-UHFFFAOYSA-N 258.203 1.514 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCc1ccc(F)cc1 4583622 USJQVDKPOPVCFQ-UHFFFAOYSA-N 297.289 1.952 30 40 CDEB CC(C)[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)O 6673005 OGHRRRMXSCECGD-NSHDSACASA-N 263.253 1.988 30 40 CDEB C=CCNC(=O)[C@H](C)N1CCC(N2CCCCC2)CC1 26439501 MRCQYYJWOQSBHI-AWEZNQCLSA-N 279.428 1.627 30 40 CDEB CN1C(=O)C[C@@H](C(=O)O)S/C1=N\c1ccc(F)cc1 18208377 TZEVEERZPLQFTQ-GCOCVTSNSA-N 282.296 1.862 30 40 CDEB C[C@@H]1COC(=O)/C(=N/Nc2ccc(Cl)cc2)N1 75513 NGFSZMKNDQHNMU-SSDOTTSWSA-N 253.689 1.600 30 40 CDEB C=CCOc1ccc(OCCN2CCN(C)CC2)cc1 20652595 FNCOCQMQGPFFAH-UHFFFAOYSA-N 276.380 1.878 30 40 CDEB CS[C@@H](C)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 33244365 XWMIZQMSLDKKCI-NSHDSACASA-N 290.392 1.353 30 40 CDEB Cc1cccn2c(=O)c(/C=N/O)c(N3CCCC3)nc12 3187745 LKRHOXPBXRMLQW-OQLLNIDSSA-N 272.308 1.411 30 40 CDEB COc1cc(OC)c2nnc3nc(C#N)c(C#N)n3c2c1 1409198 GIQLBNYJIGUDFS-UHFFFAOYSA-N 280.247 1.038 30 40 CDEB CC1=C[C@@]2(C)N(C)C(=O)C[C@H]1C(C#N)(C#N)C2(C#N)C#N 101042229 UVWVMDKQCPAWMP-DGCLKSJQSA-N 279.303 1.250 30 40 CDEB Cc1nc(CNC(=O)N(C)C[C@H](C)C#N)cs1 45343853 XJRLOPHKRQPIRK-MRVPVSSYSA-N 252.343 1.753 30 40 CDEB Cc1nn(C[C@H](O)c2ccc(F)cc2)c(=O)c(C#N)c1C 28915557 VHPGKMJOVRLGEI-AWEZNQCLSA-N 287.294 1.605 30 40 CDEB C(#CCN1CCOCC1)COCC#Cc1ccccc1 19596890 RTNFPIYOGMSVEC-UHFFFAOYSA-N 269.344 1.390 30 40 CDEB C=C(C)CNC(=O)[C@H]1CCCN(C2CCN(C)CC2)C1 14959456 QRFMUEAWIRTJBF-AWEZNQCLSA-N 279.428 1.485 30 40 CDEB CC/N=C(/NCCc1ccc2c(c1)CCO2)NC1CC1 95405855 CCFMCYYFGMXUCJ-UHFFFAOYSA-N 273.380 1.882 30 40 CDEB CC[C@@H](C#N)NC(=O)CCc1ccc(C(=O)OC)cc1 68325911 WLDXYTSRQRZKQB-ZDUSSCGKSA-N 274.320 1.824 30 40 CDEB CCOCCN1CCN(c2cccc(F)c2C#N)CC1 69700551 OZMPROBMBSNJMM-UHFFFAOYSA-N 277.343 1.856 30 40 CDEB COCCN1CCN(Cc2cc(C#N)ccc2F)C[C@@H]1C 69840509 KUJUGBBERZVIOZ-ZDUSSCGKSA-N 291.370 1.850 30 40 CDEB Cc1nc(COC(=O)c2cccc(CC#N)c2)no1 78768508 CNOXGYNUTCOEKP-UHFFFAOYSA-N 257.249 1.801 30 40 CDEB C=CCn1nc(N)c(C(=O)OCC)c1Br 225807625 ZLWSZHDTIZKMCV-UHFFFAOYSA-N 274.118 1.591 30 40 CDEB CCNC(=NCC[S@@](=O)Cc1ccccc1)NCC 252481541 CNRYBOAOGGFSRZ-LJQANCHMSA-N 281.425 1.510 30 40 CDEB C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C/c1cccc(C#N)c1 71823467 GQDZQYZCCRGMHS-KSZPNQFKSA-N 297.358 1.684 30 40 CDEB C#CCCCCC(=O)N(C)[C@@H]1CC[S@](=N)(=O)C1 725352439 VESNNRITOUIKEX-DIFFPNOSSA-N 256.371 1.457 30 40 CDEB Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1CC#N 14607935 JUDDMFBREOLZDL-UHFFFAOYSA-N 253.265 1.829 30 40 CDEB CC1(C)OB(c2cncc(NC3CC3)c2)OC1(C)C 206112597 HVIGGDFHUPSHSS-UHFFFAOYSA-N 260.146 1.955 30 40 CDEB COC(=O)c1cc(=O)nc(N/N=C/c2ccco2)s1 6385180 BUQRVRCMTXXGRU-WUXMJOGZSA-N 279.277 1.329 30 40 CDEB N#Cc1cccc(C(=O)N2CC[C@@H](n3ccnn3)C2)c1 206923936 SVKNDWCZNIGBNL-CYBMUJFWSA-N 267.292 1.237 30 40 CDEB CS(=O)(=O)/N=C(\O)Cc1ccc2c(c1)CCC2 42278928 AYAXCPDVDFRWCQ-UHFFFAOYSA-N 253.323 1.634 30 40 CDEB CCOC(=O)C/C(C)=N\N=C(\CCOC)COC 8649862 CCYQVKGLWSICAI-WGYBXSNTSA-N 258.318 1.439 30 40 CDEB C=CCNC(=O)CN1CCN(c2cccc(Cl)c2)CC1 57712337 WJRJUASORVOAAT-UHFFFAOYSA-N 293.798 1.764 30 40 CDEB O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccc(O)cc1 3527363 NHDVUAJQWVOWBI-MHWRWJLKSA-N 287.319 1.981 30 40 CDEB N#CCCN(CCC#N)C(=O)c1cc(Cl)c[nH]1 49377390 RCFMWQOWKGUKNJ-UHFFFAOYSA-N 250.689 1.938 30 40 CDEB Cc1nc(S(=O)(=O)NC2CC2)c(C#N)c(C)c1Cl 4751832 UEMWKBYBZOCVKT-UHFFFAOYSA-N 285.756 1.664 30 40 CDEB CC(=O)OC1=C(C(C)=O)N(C)S(=O)(=O)c2ccccc21 6764576 SOQQKKHHENDSKR-UHFFFAOYSA-N 295.316 1.141 30 40 CDEB C=CCN(/N=N/c1nonc1OC)c1nonc1OC 6905799 SHDXNUKAAFZKMD-XNTDXEJSSA-N 281.232 1.161 30 40 CDEB C/C(=N\Nc1cn[nH]c(=O)c1Cl)c1csc(N)n1 96291378 AUHAVMGPZXIJOU-LNKIKWGQSA-N 284.732 1.298 30 40 CDEB COCCN1CCC(CNc2ccc(C#N)cn2)CC1 89414506 YQJCAHCQZGEVOP-UHFFFAOYSA-N 274.368 1.724 30 40 CDEB CN(CC(=O)NC1(C#N)CCCC1)Cc1ccco1 8197929 MODJRFSJTRQSDP-UHFFFAOYSA-N 261.325 1.664 30 40 CDEB O=S(=O)(N/N=C\c1ccncc1)c1ccccc1 31949594 VGNLNHVRSVUDQK-UVTDQMKNSA-N 261.306 1.394 30 40 CDEB CCNC(=NCc1nnc(C(C)(C)C)s1)NCC 195538680 VLEMZDICNFGSMC-UHFFFAOYSA-N 269.418 1.911 30 40 CDEB N#Cc1csc(C(=O)N2CCS[C@H]3COCC[C@@H]32)c1 89764661 ATAYTIWTXKRSGY-JQWIXIFHSA-N 294.401 1.966 30 40 CDEB C#CCN(CC#C)S(=O)(=O)N1CCC(C(C)(C)C)CC1 92013543 CCBNOYHEQCXIGV-UHFFFAOYSA-N 296.436 1.558 30 40 CDEB COc1coc(/C=C\C(=O)c2ccc(O)c(O)c2)cc1=O 5104240 RBWSQSXDQUWCFN-HYXAFXHYSA-N 288.255 1.956 30 40 CDEB N#CC1(C#N)CO[C@]23CCCCC[C@H]2[C@@]1(C#N)C(=N)O3 5069159 HOQAFHDNCGYPQY-BPNCWPANSA-N 270.292 1.844 30 40 CDEB Cc1ccc(-c2c(C#N)c(N)n(C)c(=O)c2C#N)c(C)c1 5750518 RCMWHJFURDKSRD-UHFFFAOYSA-N 278.315 1.995 30 40 CDEB C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1)C(C)(C)C 17084823 FWJVXZZMADFVRV-NCEFMCJXSA-N 271.342 1.471 30 40 CDEB C=CCNC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 19946209 LRWZFWFHKZUJSI-UHFFFAOYSA-N 282.365 1.063 30 40 CDEB CNC(=NCc1ccc(N2CCC(C)CC2)nc1)NC 161513337 KPFSLCPLZYURIW-UHFFFAOYSA-N 275.400 1.613 30 40 CDEB C#CCSc1nncn1/N=C/c1ccc(OC)cc1 5555125 QEJOKJNVXXMVIB-OQLLNIDSSA-N 272.333 1.894 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCCC1=O 5688366 ABALQYSJECKROX-UHFFFAOYSA-N 288.307 1.891 30 40 CDEB N#Cc1ccnc(N2CCC(c3nnc(C4CC4)o3)CC2)n1 1888857140 STAWHIYNOXUBEH-UHFFFAOYSA-N 296.334 1.993 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1csnn1 1565546585 HMVINCGRWLFOOR-QJPTWQEYSA-N 295.364 1.113 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1cc2ccccc2n1CCOC 101372544 XOSZIPXFNCKUDU-GFCCVEGCSA-N 299.330 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SZTRGIJCBQQEBH-UHFFFAOYSA-N 259.294 1.651 30 40 CDEB O=c1[nH]cnc2[nH]c(N/N=C/C=C/c3ccccc3)nc12 6161287 NSEVMPIAUIKOPA-AQHRCUNFSA-N 280.291 1.757 30 40 CDEB C=CCN1CC2=C(C1=O)[C@H](c1ccc(C)cc1)NC(=O)N2 4854715 XYOAUDUXUQMFKV-AWEZNQCLSA-N 283.331 1.631 30 40 CDEB Cc1nn(Cc2nc3ccccc3o2)c(=O)c(C#N)c1C 50515141 UPWMVSWTGIOKBS-UHFFFAOYSA-N 280.287 1.921 30 40 CDEB CC(=O)C1=C(C)NC(=O)[C@@H](C#N)[C@@H]1c1cccc([N+](=O)[O-])c1 100699502 VCNQQNJFPTUNOB-JSGCOSHPSA-N 299.286 1.811 30 40 CDEB Cc1oc2nc[nH]c(=O)c2c1C(=O)Nc1ccc(C#N)cc1 32747147 FDKSGTIVPWOICH-UHFFFAOYSA-N 294.270 1.949 30 40 CDEB Cn1cc(/C=C/C(=O)c2cccc(OCC(=O)O)c2)cn1 21957600 WMWNNMJXASMVQZ-AATRIKPKSA-N 286.287 1.780 30 40 CDEB Cc1nc(CNS(=O)(=O)c2ccc(C#N)cc2)cs1 42114382 HEWPFNYWTYKNTR-UHFFFAOYSA-N 293.373 1.802 30 40 CDEB CC1(C)CC(=O)C(=CNCCc2c[nH]cn2)C(=O)C1 3766886 JCOWFVBSTRNGIA-UHFFFAOYSA-N 261.325 1.384 30 40 CDEB CN(CC(=O)NCC1CCC1)c1ccc(C#N)cn1 49033309 IOWRCVKOFIUCEH-UHFFFAOYSA-N 258.325 1.306 30 40 CDEB N#C/N=C1\CCCN1Cc1ncnn1-c1ccccc1 4723365 CIWIVNUSRREKAV-DTQAZKPQSA-N 266.308 1.743 30 40 CDEB C[C@H]1C[C@@H](C)CN(CC(=O)N[C@@](C)(C#N)C2CC2)C1 7016298 KSOHMLRYHIBOBT-ZOWXZIJZSA-N 263.385 1.773 30 40 CDEB C=CCNC(=O)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 96343966 BSTVTBDRKZRBAA-JTQLQIEISA-N 284.319 1.218 30 40 CDEB C=CCNC(=O)NC(=O)COc1cccnc1Cl 69971043 ZXZNRAYPHQUXMG-UHFFFAOYSA-N 269.688 1.126 30 40 CDEB CC(C)(C)OC(=O)NC[C@@H](C=O)C[C@H]1CCOC1 98095872 NXLSIUAMCGYUFH-MNOVXSKESA-N 257.330 1.753 30 40 CDEB C=CCOC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 95966269 RDDIAUZJXZUUSY-SCVCMEIPSA-N 284.381 1.441 30 40 CDEB Cc1cnn(C[C@H](C)Nc2nnc(C)c(C)c2C#N)c1 75128584 PMBUVJVIHJNKSO-JTQLQIEISA-N 270.340 1.971 30 40 CDEB N#Cc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1Cl 37393093 KZRPXJBBZVIZEC-MRVPVSSYSA-N 264.668 1.649 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccco1 408918582 MEKQNZDKKXZBLP-QEHJDLSMSA-N 282.299 1.667 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C#N 218380420 BZERMNYEBIPVMC-MXWKQRLJSA-N 270.741 1.071 30 40 CDEB CCCCN/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 40116190 CGDQPXXRSQPMOZ-UHFFFAOYSA-N 281.337 1.551 30 40 CDEB COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1OC 197380958 ZDOAPDUENFGHMI-UHFFFAOYSA-N 292.140 1.781 30 40 CDEB CCS(=O)(=O)C/C(=N/O)c1ccc(Cl)cc1 96524457 ZGWIKOHHOPQUSB-BENRWUELSA-N 261.730 1.953 30 40 CDEB N#Cc1ccc(CN[C@H]2c3ccccc3C[C@@H]2O)o1 95409671 HCLNMVGSIXEOAX-GJZGRUSLSA-N 254.289 1.899 30 40 CDEB CC1=CC(=O)N(O)C(=O)/C1=C(\C)Nc1ccccc1N 9129 IMUCOECFKIWBSW-UKTHLTGXSA-N 273.292 1.659 30 40 CDEB CCOC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)C#N 1554503578 OJYBRMSUWWHTAZ-RVDMUPIBSA-N 290.235 1.018 30 40 CDEB COC(=O)C[C@H]1C=C[C@H](OC)[C@@]2(C)C(=O)C=C(C)C(=O)[C@@H]12 5757627 DEIUXVUBWRMALS-HTWGDNNSSA-N 292.331 1.471 30 40 CDEB Cc1c(CN=C(N(C)C)N(C)C)cccc1[N+](=O)[O-] 225620621 BYHSSPVAGKTORL-UHFFFAOYSA-N 264.329 1.882 30 40 CDEB Cn1c(=O)c(=O)n(Cc2ccc(C#N)cc2)c2ccccc21 40545282 BFLLVMFTRAMUCW-UHFFFAOYSA-N 291.310 1.620 30 40 CDEB C[C@H](Oc1ccc(F)cc1)/C(O)=N/c1ncn[nH]1 23142912 HLQBTNUHSQUGRS-ZETCQYMHSA-N 250.233 1.999 30 40 CDEB C/C(=N\OCC(=O)O[C@H](C)C#N)c1ccc2c(c1)OCO2 7631880 MYAZBFAHXTWBNH-PQDUMBNFSA-N 290.275 1.611 30 40 CDEB CN(CC(=O)N1CCCC1)C(=O)c1ccc(C#N)cc1 24401517 HWXYTFNEKJKFKK-UHFFFAOYSA-N 271.320 1.253 30 40 CDEB CCOC(=O)/C(C)=N/Nc1ccc(OC)c(NC=O)c1 22059151 FCTPJLPLVYPRIA-OQLLNIDSSA-N 279.296 1.614 30 40 CDEB in-vitro CC(C)(C)O[C@H]1C2[C@H]3[C@@H]2[C@@H]2C1[C@@H]3C(C#N)(C#N)C2(C#N)C#N 100022872 MJRZJIQDVUXQOS-IFAJJOOYSA-N 292.342 1.989 30 40 CDEB N#Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1 3291711 WHXYJGUPNHNOTL-UHFFFAOYSA-N 258.277 1.337 30 40 CDEB CCc1ccc(S(=O)(=O)N[C@@H](C)CC#N)cc1 58330826 UKVSKKORLVYNHV-JTQLQIEISA-N 252.339 1.829 30 40 CDEB C[C@H](C[S@](C)=O)N(C)Cc1ccc(F)c(C#N)c1 97161708 OEHRGGXUOKAQOY-MLCYQJTMSA-N 268.357 1.896 30 40 CDEB Cc1nc(C(=O)N2CCC[C@@H]2[C@@H]2CCCN2C)ccc1C#N 69569151 MHYVDIZJDGVZAU-JKSUJKDBSA-N 298.390 1.961 30 40 CDEB CC[C@@H](C)N/C(=N/CCc1cccnc1)NCCOC 76091076 SSFYTMALMHAYSO-CYBMUJFWSA-N 278.400 1.604 30 40 CDEB Cc1ccc(S(=O)(=O)O[C@H]2CCCN(C)C2)cc1 34432792 ZCBNKLBOYPCYSS-LBPRGKRZSA-N 269.366 1.795 30 40 CDEB N#Cc1cccc(C(=O)N2CCc3ncncc3C2)c1 96122709 OLBJZMURGVKQCF-UHFFFAOYSA-N 264.288 1.547 30 40 CDEB C=C(Br)CN(CC(=O)NC1CC1)C1CC1 95431841 CPMCJESJWJFWLG-UHFFFAOYSA-N 273.174 1.638 30 40 CDEB CCS(=O)(=O)[C@H](CO)/C(=N/O)c1cccc(Cl)c1 96524674 MKQNSPDUPKMYJA-IMTQZCPYSA-N 291.756 1.314 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(C#N)C(=O)O 252514245 BKGSAIRBVMOVCZ-BZPMIXESSA-N 293.344 1.490 30 40 CDEB CC[C@@H](C)NC(=O)CSc1nc(C)nc(C)c1C#N 24990189 PNPDEWFTXBRNII-MRVPVSSYSA-N 278.381 1.972 30 40 CDEB Cc1nn(C[C@@H]2CC2(Cl)Cl)c(=O)c(C#N)c1C 22473665 QSFFOMBBANYJNS-QMMMGPOBSA-N 272.135 1.926 30 40 CDEB O=C1/C(=C/c2c(O)[nH]c(=O)[nH]c2=O)Sc2ccccc21 3098597 AYYWSMQOAFCLGA-UITAMQMPSA-N 288.284 1.098 30 40 CDEB O=C(O)CCO/N=C1\Oc2ccc(Cl)cc2C1=O 1610965 PIQZHIJPIIMTBO-QBFSEMIESA-N 269.640 1.720 30 40 CDEB N#C[C@H]1C(=O)N=C(N2CCCC2)NC12CCCCC2 9577288 DPDGYGXJMPYVGE-NSHDSACASA-N 260.341 1.411 30 40 CDEB C/N=C1\SC[C@](O)(c2cccc([N+](=O)[O-])c2)N1C 100887814 LAXVTGXYRBEFEZ-NIANNCQZSA-N 267.310 1.404 30 40 CDEB COc1ccc(/C(C)=N\NC(N)=S)cc1OC 17191375 IQLBAZRLMZKISH-QPEQYQDCSA-N 253.327 1.261 30 40 CDEB Cc1ccc2occ(/C=N/c3nc[nH]n3)c(=O)c2c1 13109086 CFEBRXLFSUUEDE-LHHJGKSTSA-N 254.249 1.970 30 40 CDEB C=CCNC(=O)c1ccccc1NC(=O)CSC 22614247 DMZPFPLRLKKYNT-UHFFFAOYSA-N 264.350 1.904 30 40 CDEB CC(C)CCCNC(=O)CN(C)c1ccc(C#N)cn1 58263929 HDDFINNLIDJFLU-UHFFFAOYSA-N 274.368 1.942 30 40 CDEB N#Cc1cn(Cc2cc(-c3ccccc3)no2)c(=O)nc1O 48331854 MGKZQEVNAHRTLT-UHFFFAOYSA-N 294.270 1.524 30 40 CDEB C=CCNC(=S)N(CCCC)[C@@H]1CCS(=O)(=O)C1 4305067 IRCUHKYGWXRUHD-LLVKDONJSA-N 290.454 1.336 30 40 CDEB C[C@H](CC#N)N1CCC(C(=O)NCc2cccnc2)CC1 67406520 LNIIFRNJJMDUJP-CYBMUJFWSA-N 286.379 1.712 30 40 CDEB CS(=O)(=O)OCCOc1ccc(Br)cc1 67802382 UCRPOQUVOIOSKM-UHFFFAOYSA-N 295.154 1.804 30 40 CDEB C=CCNC(=O)[C@@H](NC(=O)c1ccco1)C(C)C 8074660 ITANOFNXQKKYPQ-NSHDSACASA-N 250.298 1.336 30 40 CDEB CCCCC1=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C1 408562749 BBGBKYQJZLLEBH-SNVBAGLBSA-N 277.246 1.929 30 40 CDEB CC(=O)NCCNc1nc2cc3c(cc2cc1C#N)OCO3 35312146 OHVLMPJCOYIMSR-UHFFFAOYSA-N 298.302 1.383 30 40 CDEB C#CCNC(=O)c1cc(F)cc(Br)c1 40107243 VLAUSPKWKAKYEY-UHFFFAOYSA-N 256.074 1.951 30 40 CDEB COC(=O)c1cc(NC(=O)C(C)(C)C#N)cnc1OC 225959136 ULJRSBCRHPWPEG-UHFFFAOYSA-N 277.280 1.365 30 40 CDEB N#Cc1cc(F)ccc1NCCCc1n[nH]c(=O)[nH]1 96456233 XVRKYVCEZPHWDO-UHFFFAOYSA-N 261.260 1.153 30 40 CDEB C=C1C[C@H](C(=O)OCC)C[C@@]1(C#N)S(=O)(=O)CC 96532242 NFFSSZHPXNAZAE-JQWIXIFHSA-N 271.338 1.213 30 40 CDEB CC(C)=NOC(=O)NS(=O)(=O)c1ccccc1 255188891 MIRCTLUJVRBJJH-UHFFFAOYSA-N 256.283 1.497 30 40 CDEB C=C(Cl)CS(=O)(=O)/N=C(\O)c1cccc2cn[nH]c12 95467910 PQTZSTWMVYSUAD-UHFFFAOYSA-N 299.739 1.950 30 40 CDEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1cnn(C)c1 660066850 IJSGQRVGPUGDRV-PHIMTYICSA-N 267.354 1.292 30 40 CDEB COc1ccc(/C=N/NC(=S)NC(C)C)cc1OC 3270434 GEAMFRXOSFSXHJ-RIYZIHGNSA-N 281.381 1.910 30 40 CDEB CCc1nnc(NC(=O)COc2ccccc2C#N)s1 3280901 PMECOTDNBCDOBG-UHFFFAOYSA-N 288.332 1.990 30 40 CDEB C#Cc1cccc(NC(=O)c2ccn(C)c(=O)c2)c1 28512408 BEVIBAHUZDBTGY-UHFFFAOYSA-N 252.273 1.619 30 40 CDEB CN1CC[C@H](Nc2cc(C#N)c3ccccc3n2)C1=O 78020688 PNISEVCNHVZRQQ-ZDUSSCGKSA-N 266.304 1.749 30 40 CDEB O=C1CCCC(=O)C1=NNc1ccc(C(=O)O)cc1 87707 PYWHRNUXBNQWMD-UHFFFAOYSA-N 260.249 1.475 30 40 CDEB Cc1ncsc1C(=O)NC1CCN(CC#N)CC1 51099795 SLNRARDXZLZTRM-UHFFFAOYSA-N 264.354 1.169 30 40 CDEB C=C(C)CSc1nnc2n(N)c(=O)c3ccccc3n12 217592 HGTYRYJJIMPBLN-UHFFFAOYSA-N 287.348 1.426 30 40 CDEB Nc1nnnn1/N=C/c1cccc(Oc2ccccc2)c1 531545 AMHBOMLPTCDVGV-MHWRWJLKSA-N 280.291 1.930 30 40 CDEB COC(=O)c1c(C#N)cccc1NC(=O)C(F)(F)F 1857794229 HIBLKDYITNKXHZ-UHFFFAOYSA-N 272.182 1.846 30 40 CDEB Cc1nc(C)n(C[C@H]2CCCN2C[C@@H](C#N)CCC#N)n1 106908504 ZJLQQHOXCUMAIA-HUUCEWRRSA-N 286.383 1.803 30 40 CDEB COc1cc2c(cc1NC(=O)C[n+]1ccccc1)O[C@@H](C)C2 1752002 JAJIZTUSDLFLQP-LBPRGKRZSA-O 299.350 1.945 30 40 CDEB CN(c1cccc(C#N)c1)S(=O)(=O)N1CCCCC1 61955388 ZRRQYBISTYGHJE-UHFFFAOYSA-N 279.365 1.725 30 40 CDEB CN1CCC[C@@H](OC(=O)COc2ccccc2C#N)C1 3258004 JIOONCBUQQDCQB-CYBMUJFWSA-N 274.320 1.574 30 40 CDEB CC[C@](C)(NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC 58378031 MDNGVJGWLDZTSE-ZDUSSCGKSA-N 296.348 1.178 30 40 CDEB CCCNC(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 58418691 PYATULDJOSHVQO-UHFFFAOYSA-N 284.323 1.858 30 40 CDEB N#Cc1cn(-c2ccc(NC(=O)[C@@H]3CCCO3)cc2)nc1N 95396721 JIWASXIXDBZILB-ZDUSSCGKSA-N 297.318 1.444 30 40 CDEB C=CCNC(=O)[C@@H](CCSC)NC(=O)c1ccco1 6608980 NNODGVGRZGJWOL-SNVBAGLBSA-N 282.365 1.433 30 40 CDEB CC(C)CNC(=O)NC(=O)CNc1ccccc1C#N 9368560 XENWSMHYZVNIPS-UHFFFAOYSA-N 274.324 1.452 30 40 CDEB N#CCNC(=O)C[C@H]1Sc2ccccc2NC1=O 71850345 OGSRTAMFGLOPRK-SNVBAGLBSA-N 261.306 1.129 30 40 CDEB Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccccn1 409246623 JRGSHLNGAMJXQJ-LZYBPNLTSA-N 273.365 1.656 30 40 CDEB O=C(NCC#CCN1CCCC1)NCc1ccccc1 75164675 LHEFHKCNKLURLZ-UHFFFAOYSA-N 271.364 1.585 30 40 CDEB C#Cc1cccc(NC(=O)C(=O)N2CCO[C@@H](C)[C@H]2C)c1 190033512 ZMGCFSSOJAOLSI-NEPJUHHUSA-N 286.331 1.242 30 40 CDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc(OC)cc1 96524545 ILQAWGKQBLQGMJ-LZTQFINJSA-N 271.338 1.697 30 40 CDEB C/C(=N\NC(=S)N1CCC(C)CC1)c1cccc[n+]1[O-] 16940517 JGFRIWORXOTYSQ-NTCAYCPXSA-N 292.408 1.650 30 40 CDEB C[C@@H]1C[C@H]1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 17843352 JZDLUGHTWJFKIW-CZUORRHYSA-N 283.375 1.858 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CSc1ncccn1 129592 ZVUPTUNTVCWRTE-UHFFFAOYSA-N 272.333 1.946 30 40 CDEB CCO/N=C/c1c(OC)nc(N)nc1N1CCCC1 40489855 VCGIJDPUNWGIQW-RIYZIHGNSA-N 265.317 1.038 30 40 CDEB Cc1n[nH]c(/N=C(\O)CNC(=O)c2ccc(F)cc2)n1 77989035 GFLFJOZYWJUFSY-UHFFFAOYSA-N 277.259 1.270 30 40 CDEB N#CC1(Nc2ccc(S(N)(=O)=O)cc2)CCCC1 1686513 FFAKMBKYAXKSMI-UHFFFAOYSA-N 265.338 1.582 30 40 CDEB C=CCNC(=O)Cn1nc(-c2ccccc2OC)ccc1=O 4968144 GXFXSBZQQCRUEI-UHFFFAOYSA-N 299.330 1.221 30 40 CDEB CCCNC(=S)N/C=C1/C(=O)Nc2ccccc2C1=O 104301009 KFHCNWLXHACNDU-CSKARUKUSA-N 289.360 1.579 30 40 CDEB CC[C@H](C)N(C)CC/N=C(/NC)NCc1ccco1 103338652 NLDNZHHWTOGEAY-LBPRGKRZSA-N 266.389 1.675 30 40 CDEB CC(C)N1C[C@@H](C(=O)N(CCC#N)C2CC2)CC1=O 84597446 ZQPSJFBZONQPPG-NSHDSACASA-N 263.341 1.148 30 40 CDEB N/C(=N\OCc1ccc([N+](=O)[O-])cc1)c1ccncc1 13142173 YGZOUXFBHOOSQN-UHFFFAOYSA-N 272.264 1.827 30 40 CDEB C[C@H](O)C#CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 19707527 WTRGBCIZIRWVIO-ZDUSSCGKSA-N 289.335 1.101 30 40 CDEB C/N=C(/NC[C@@H]1CN(CC(C)C)CCO1)N1CCCC1 71799776 VBSKXMCCCLQBCH-CQSZACIVSA-N 282.432 1.014 30 40 CDEB C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1CC#N 71897328 UQMZSDYPWVPORQ-GHMZBOCLSA-N 253.346 1.840 30 40 CDEB Cc1ccc(NCCCNc2nccnc2C#N)nc1 71924482 KERYPMZFGBOJCK-UHFFFAOYSA-N 268.324 1.966 30 40 CDEB COc1cccc([C@H](O)CNC(=O)C2(C#N)CCCC2)c1 83970524 VUXKIXJQIANBNK-CQSZACIVSA-N 288.347 1.929 30 40 CDEB N#Cc1cccnc1N1CCN(C(=O)NCC2CCC2)CC1 75813908 LGLYYEDVPDDKIB-UHFFFAOYSA-N 299.378 1.585 30 40 CDEB COS(=O)(=O)c1ccccc1Br 32265422 UAKTVYXFXVWFKF-UHFFFAOYSA-N 251.101 1.784 30 40 CDEB C=C(C)CN1CCN(C(=O)c2noc3c2CCCC3)CC1 72398256 QEMCRIGKQRLPMW-UHFFFAOYSA-N 289.379 1.887 30 40 CDEB C#CCNC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 34916029 IUCPRXPZEPAQBV-LBPRGKRZSA-N 256.305 1.097 30 40 CDEB CCOC(=O)[C@@]1(C#N)CC[C@@H](S(=O)(=O)CC)C1 217943882 PFZKIOQZKIKZRB-KOLCDFICSA-N 259.327 1.047 30 40 CDEB CCN(CCC#N)C(=O)CNc1ccc(-n2cncn2)cc1 88523837 OKBXWQDVANQYQU-UHFFFAOYSA-N 298.350 1.441 30 40 CDEB COC(=O)[C@H](C#N)C(=O)c1ccc(Br)cc1 226102214 BJHGNVACUCXCAQ-SECBINFHSA-N 282.093 1.945 30 40 CDEB N/C(=N\CCOCC(F)(F)F)N1CCCCCC1 97228078 SYBIBOQMBWCGLU-UHFFFAOYSA-N 267.295 1.756 30 40 CDEB N#Cc1ccc(I)cc1C(=O)O 91301338 GURKJLQOEBNLCE-UHFFFAOYSA-N 273.029 1.861 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc(Cl)cc1 242543343 JXIIPOOIDZFKMM-GMTAPVOTSA-N 255.726 1.990 30 40 CDEB COC[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O 242554650 MRLMQYZJTOXQPH-MGPQQGTHSA-N 279.361 1.662 30 40 CDEB CC/N=C(/NCc1ccccn1)N[C@@H]1C[C@H]2CC[C@H]1O2 253370695 UYMRSGOUGOJWLI-MGPQQGTHSA-N 274.368 1.457 30 40 CDEB Cn1cnc(-c2ccc(NC(=O)c3c[nH]c(C#N)c3)cc2)n1 97377453 NTBXNRYBKIXHDE-UHFFFAOYSA-N 292.302 1.934 30 40 CDEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCC(O)CC1 19846898 SDOBOWHPDFPCBS-NSHDSACASA-N 273.336 1.342 30 40 CDEB CNC/C(Cl)=N\S(=O)(=O)c1ccc(C)cc1 13099144 KPTLQKCMVDTPPR-JLHYYAGUSA-N 260.746 1.540 30 40 CDEB in-vitro CC1(C)OB(c2ccc3[nH]ccc(=O)c3c2)OC1(C)C 202256620 FYIDLDHMVNOJMW-UHFFFAOYSA-N 271.125 1.827 30 40 CDEB CC#CCn1ccn(-c2ccc(C)c(F)c2)c(=O)c1=O 1888875909 IAFULZQGFGFDDD-UHFFFAOYSA-N 272.279 1.470 30 40 CDEB C=CCNC(=O)CN1C(=O)CCCc2ccccc21 227168764 DYFMKAQMFWDHNY-UHFFFAOYSA-N 258.321 1.658 30 40 CDEB Cc1ccc(N2CCN(c3ncccc3C#N)CC2)nn1 596063616 WSUFYTGVAIGSSV-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB C=C(C)CN(CC)C(=O)[C@@H]1CC(=O)N(C2CC2)C1 42706175 FYWCCACHEOLAOT-LLVKDONJSA-N 250.342 1.422 30 40 CDEB N#Cc1cc(N(CCO)Cc2cccnc2)ccc1[N+](=O)[O-] 97144967 GEYJGQXYESEHNH-UHFFFAOYSA-N 298.302 1.860 30 40 CDEB C[C@@H]1CCCC[C@]12NC(=O)N(C[C@H](C#N)CCC#N)C2=O 12569138 USFYHZRABULPPB-XUJVJEKNSA-N 288.351 1.931 30 40 CDEB O=C1C[C@@H](C(=O)O)C2=C(C[C@H](c3ccco3)CC2=O)N1 20134436 YVSPYMYXMZBLTD-JGVFFNPUSA-N 275.260 1.201 30 40 CDEB C[C@]1(C(=O)C[n+]2cccc(Br)c2)CCC(=O)O1 1830161 MCSFITWUZRVZEM-GFCCVEGCSA-N 299.144 1.401 30 40 CDEB CC(=O)O[C@H]1C[C@@H]2/C(=C/[N+](=O)[O-])C(=O)[C@]1(C)C2(C)C 102933736 ILQGVKFYAJGOKQ-AFWIXQEOSA-N 267.281 1.714 30 40 CDEB CCOc1ccc(OC)cc1C(=O)/C=C(\O)C(=O)O 106679668 IPCYERCOGNKFDO-XFFZJAGNSA-N 266.249 1.803 30 40 CDEB CCCCCCCCN(CCO)C(=O)/C=C\C(=O)O 100924205 FUVNUIDNDVLFOF-HJWRWDBZSA-N 271.357 1.809 30 40 CDEB N#CCN(C(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C1CC1 58281985 XOSMBAASWMDDNS-LBPRGKRZSA-N 283.331 1.554 30 40 CDEB CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 5377168 YMUOZXZDDBRJEP-JDRXTOKYSA-N 262.305 1.390 30 40 CDEB biogenic CCOC[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218407440 GRZGBTZSNHDTCU-HZSPNIEDSA-N 297.351 1.883 30 40 CDEB C=CCNC(=O)NC(=O)CSc1cc(C)nc(C)n1 24568684 WDXBLLXWXYKCBZ-UHFFFAOYSA-N 280.353 1.197 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 218130607 ZNGLPYVIUIMOSE-ZHAHWJHGSA-N 265.290 1.065 30 40 CDEB CC(C)N(C)C(=O)NCC1CCN(CC#N)CC1 195577613 JZFKFLFUBSEQSP-UHFFFAOYSA-N 252.362 1.272 30 40 CDEB C=CCN(CC=C)c1ccc(S(C)(=O)=O)c(N)c1 42783738 ULWCOQMIAYFKQZ-UHFFFAOYSA-N 266.366 1.851 30 40 CDEB CO[C@@H](C/N=C(/N)N1CCOCC1)c1ccccc1Cl 97228175 OLBGXNSMXOSQGZ-ZDUSSCGKSA-N 297.786 1.674 30 40 CDEB C[C@@H]1CN(C2CCN(c3ccc(C#N)nc3)CC2)CCO1 91453835 OJWCJXJQORDVBO-CYBMUJFWSA-N 286.379 1.643 30 40 CDEB N#Cc1ccc(N2CCC3(CC2)CN(CC2CC2)C3=O)nc1 96202863 XHRQPODMUZFRSQ-UHFFFAOYSA-N 296.374 1.792 30 40 CDEB C[S@@+](C(=S)NC#N)c1ccc([N+](=O)[O-])cc1 604937803 HIZGSRZKAWQHIV-MRXNPFEDSA-O 254.316 1.557 30 40 CDEB C=CCNc1nn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)O 256046574 GUOLKRVQTDLLMG-UHFFFAOYSA-N 289.251 1.472 30 40 CDEB C=CCNC(=O)[C@@H]1C=CCN1C(=O)c1ccc(F)cc1 19016064 LJQBXDACMCXIGJ-ZDUSSCGKSA-N 274.295 1.509 30 40 CDEB O=[N+]([O-])c1ccc(S(=O)(=O)O[C@@H]2C[C@H]3CC[C@H]2O3)cc1 247310244 IFAKTJCLYIQTMW-YUSALJHKSA-N 299.304 1.620 30 40 CDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccco1)[C@@H]1C=C[C@@H]2C12CC2 100066188 GQFSYCSMKUJPSC-CLUBLANCSA-N 282.299 1.811 30 40 CDEB N#C/C(=N\Nc1cccc(F)c1)C(=N)N1CCOCC1 70814 NJMIBMOSZMDAHC-JAYOHMJJSA-N 275.287 1.427 30 40 CDEB CC(C)(C)[C@H]1CNC(=O)[C@H]1C(=O)N1CCC(C#N)CC1 606440739 VICXVRPJIAAHKA-RYUDHWBXSA-N 277.368 1.157 30 40 CDEB N#Cc1cccc(N2C[C@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)n1 102345694 PWWAZMDIVDUZJY-NFAWXSAZSA-N 296.374 1.790 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1ccccc1F 77863 BVWSRRSKGKWSCW-LLVKDONJSA-N 265.240 1.060 30 40 CDEB Cc1cc(C)cc(OCCC(=O)N2CCOC[C@H]2C#N)c1 78899367 BBMBFCUHPOLMOI-CQSZACIVSA-N 288.347 1.823 30 40 CDEB CNC(=S)N/N=C1\C(O)=Nc2c(C)cc(C)cc21 24035747 MMDWZTSGGXSKIA-UHFFFAOYSA-N 262.338 1.703 30 40 CDEB CCOC(=O)C1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1 100971198 XHZXAZBHBMGOHG-KACBEGHYSA-N 280.368 1.890 30 40 CDEB CCOC(=O)c1c(C)oc2ncn(CCC#N)c(=O)c12 27990331 BXULVXFSBAQSKP-UHFFFAOYSA-N 275.264 1.388 30 40 CDEB CCC[C@@H](CCO)CNC(=O)COc1ccccc1C#N 84740411 SBRBJRDVWZVTDP-ZDUSSCGKSA-N 290.363 1.852 30 40 CDEB CO/N=C(/CN1CCN(C)CC1)c1ccc(Cl)cc1 20388067 RVSFEYWTDCUFBA-PEZBUJJGSA-N 281.787 1.938 30 40 CDEB CSC/C(O)=N/S(=O)(=O)c1cccc(C(C)=O)c1 48518765 OJAAWSCQOPYQTB-UHFFFAOYSA-N 287.362 1.897 30 40 CDEB C=CCNC(=C)NS(=O)(=O)c1ccc(Cl)cc1 5234346 XWIZDYAZYUJFRU-UHFFFAOYSA-N 272.757 1.865 30 40 CDEB Cc1ccccc1[C@H](C)NC(=O)Cn1cnc(C#N)n1 14143837 NQAPCWXQUFTGSD-NSHDSACASA-N 269.308 1.336 30 40 CDEB Cc1ccc([C@@H](C)NC(=O)Cn2cnc(C#N)n2)cc1C 14143847 TZAVJQHZTKVNGI-GFCCVEGCSA-N 283.335 1.644 30 40 CDEB CC[C@](C)(NC(=O)CNc1ccc(C#N)cc1)C(=O)OC 69632709 LPODOTBRCKECBE-HNNXBMFYSA-N 289.335 1.428 30 40 CDEB C/N=C(/NC)N(C)Cc1ccc(OC(F)F)cc1 73756008 PSWIXVIIFWBATJ-UHFFFAOYSA-N 257.284 1.925 30 40 CDEB Cc1nc(C)c(C#N)c(SCCCC(=O)N(C)C)n1 187854430 CNMBWHXJMNMTTR-UHFFFAOYSA-N 278.381 1.926 30 40 CDEB C=CCO[C@@H](C)/C(O)=N/S(=O)(=O)C[C@@H]1CCCCO1 78442734 WJNBKBCLDWXQRR-QWRGUYRKSA-N 291.369 1.433 30 40 CDEB C=CCC[C@H](O)CN1CCN(C2=NCC(C)(C)S2)CC1 96473653 NCFXELVKEXSTBR-ZDUSSCGKSA-N 297.468 1.813 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)C#N 242575050 NPSRTNPMWNEEAL-HBNTYKKESA-N 270.741 1.071 30 40 CDEB C=CCN/C(S)=N/N=C\c1cccc(OC)c1O 94996979 WVSRLUSJAFOJDD-ZSOIEALJSA-N 265.338 1.796 30 40 CDEB C=C(C(=O)OC1C[C@H]2[C@@H]3O[C@H]3[C@@H](C1)N2C)c1ccccc1 135841074 JJNVDCBKBUSUII-AQBKWJQSSA-N 285.343 1.855 30 40 CDEB biogenic,in-vitro N#Cc1ccc(C(=O)N2CCCC[C@H]2C(=O)O)cc1 22220522 FBBHENRXSBUCIL-LBPRGKRZSA-N 258.277 1.638 30 40 CDEB CO/N=C/[C@H](/C=N/O)C(=O)Nc1ccc(Cl)cc1 4039153 FVZSKFGAKPHYID-GYZCDBRXSA-N 269.688 1.987 30 40 CDEB N#CCCn1cc(C(N)=O)c(-c2ccc3c(c2)OCCO3)n1 5000362 HTUUIPZPQMCQTM-UHFFFAOYSA-N 298.302 1.334 30 40 CDEB COc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(C)=C2)cc1 16779820 FJEWMAVKHVNWET-PTNGSMBKSA-N 291.328 1.910 30 40 CDEB C=C(C)Cn1ccn(-c2ccc(F)c(F)c2)c(=O)c1=O 1888876444 PBWRNDUUKZKFRR-UHFFFAOYSA-N 278.258 1.854 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCC[C@H]1CN 89091642 UALXBOOGQHUKGK-QWHCGFSZSA-N 293.392 1.272 30 40 CDEB C[C@@H]1CN(CC(=O)NC2(C#N)CCCC2)C[C@@H](C)O1 21334439 SYVMOSPVNXRXAL-VXGBXAGGSA-N 265.357 1.048 30 40 CDEB C#CCCNC(=O)NCC1(SCC)CCOCC1 72295100 BUBDOHXHCQZMHF-UHFFFAOYSA-N 270.398 1.611 30 40 CDEB C=CCOCCCC(=O)N[C@@H]1CCc2nc(C)cn2C1 72298553 DCQZLZFDCGCCLW-CYBMUJFWSA-N 277.368 1.605 30 40 CDEB C=C(C)CN(CC)C(=O)c1cc(S(=O)(=O)N(C)C)c[nH]1 25303453 QPYADFTWNYJNPI-UHFFFAOYSA-N 299.396 1.303 30 40 CDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2C 35590362 CSFDFZLRYUPALJ-CQSZACIVSA-N 299.330 1.371 30 40 CDEB CCOCCN(C)C[C@@H](O)COc1ccc(CC#N)cc1 93315878 MHEHSEQHLVGDNP-OAHLLOKOSA-N 292.379 1.461 30 40 CDEB O=S1(=O)CC[C@@H](/N=C/c2cccc(Cl)c2)C1 6480382 ZOLITBYMJJECFE-ZTFCMROMSA-N 257.742 1.946 30 40 CDEB Cc1ccccc1-n1cc(C(=O)N2CCOC[C@H]2C#N)cn1 81739544 FZANUICOGKPTSG-CQSZACIVSA-N 296.330 1.545 30 40 CDEB Cc1nc(C(=O)N2CCC[C@@H]2[C@H]2CCCN2C)ccc1C#N 69569153 MHYVDIZJDGVZAU-HZPDHXFCSA-N 298.390 1.961 30 40 CDEB COCCN1CCN(c2cccc(F)c2C#N)CC1 69739851 VFWUGGYTMUCMPS-UHFFFAOYSA-N 263.316 1.466 30 40 CDEB Cc1cc(C(=O)Cn2ccc(C)c(C#N)c2=O)c(C)[nH]1 97094725 YFCZKYLMECKMKF-UHFFFAOYSA-N 269.304 1.856 30 40 CDEB C=C(C)CN(CC)C(=O)[C@@H](C)Sc1nnc(N)n1C 89960943 DZRPBVLWDVUHJK-SECBINFHSA-N 283.401 1.303 30 40 CDEB C=C(C)CN(CC)C(=O)CN1C[C@H](C)OC[C@@H]1C 45839194 GJQYUCKWVVQIDB-STQMWFEESA-N 254.374 1.520 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)CO 225650872 FOVKLPXDQKYJKZ-MELADBBJSA-N 279.361 1.398 30 40 CDEB C=CCNC(=O)CCC(=O)NCCCOC(C)C 199429718 RBITUZFURKSSRQ-UHFFFAOYSA-N 256.346 1.000 30 40 CDEB CN/C(=N/Cc1c(C)nn(C)c1OC)NCc1ccco1 97378021 MVZPGBWKHBSIMD-UHFFFAOYSA-N 291.355 1.195 30 40 CDEB Cc1noc([C@@H]2COCCN2Cc2cc(C#N)cs2)n1 97103985 COESSTRKPYXIQL-LBPRGKRZSA-N 290.348 1.885 30 40 CDEB CC(C)=NN(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 575420014 DCSZYGHXAMGAPH-CQSZACIVSA-N 295.408 1.654 30 40 CDEB CO[C@H](C(=O)N1CCOC[C@H]1C#N)c1ccccc1 96003845 UKVXPLJFVJSJAV-OLZOCXBDSA-N 260.293 1.125 30 40 CDEB Cc1ccccc1[C@@H]1C[C@H]1C(=O)N1CCOC[C@@H]1C#N 98016470 UGMJYBXWNVQDLI-AEGPPILISA-N 270.332 1.850 30 40 CDEB CC1=NN(c2ccccc2)C(=O)[C@H]1[n+]1ccccc1 16607883 PEJGBRMQDFIIKT-AWEZNQCLSA-N 252.297 1.938 30 40 CDEB CC1(C)OB(c2c(F)cc(C(=O)O)cc2F)OC1(C)C 202012667 CLYXVWDLNOWTQF-UHFFFAOYSA-N 284.067 1.962 30 40 CDEB CCC(C#N)(C#N)[C@H](Cc1cncn1C)C(=O)OC 345849 SSWCXTCVSYENNR-LLVKDONJSA-N 260.297 1.195 30 40 CDEB N#Cc1cnc(SCC(=O)NCc2ccccc2)nc1N 421736 RAEDTPWEYCPJOI-UHFFFAOYSA-N 299.359 1.339 30 40 CDEB CC(C)(/C=N/OC(=O)c1ccccc1)n1cncn1 484639 ZPWPXDBVPRQYER-LZYBPNLTSA-N 258.281 1.856 30 40 CDEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 286095 UMDBSSUUUDOLBM-CYBMUJFWSA-N 289.287 1.144 30 40 CDEB N#Cc1c(F)cccc1N1CCC[C@H](CS(N)(=O)=O)C1 79031339 AALFSFKVMQNSID-JTQLQIEISA-N 297.355 1.202 30 40 CDEB O=C1/C(=C\NN2CCOCC2)Sc2ccccc21 12559968 KMLMFELPYIWZPP-FMIVXFBMSA-N 262.334 1.653 30 40 CDEB CCCOc1ccc(/C=N/N(CCC#N)C(=N)N)cc1 26953002 PRGGJDXCSFLOHY-WOJGMQOQSA-N 273.340 1.918 30 40 CDEB CCOCCO[C@@H](C)C(=O)NCC#Cc1ccccc1 58306275 CJFMFKAFDHUCQS-AWEZNQCLSA-N 275.348 1.596 30 40 CDEB C=C(C)CSc1nnc(-c2n[nH]c3c2CCC3)n1N 9089011 RSJFLYMSQKGHGS-UHFFFAOYSA-N 276.369 1.539 30 40 CDEB CC[C@@H]1CN/C(=N\S(=O)(=O)c2ccc(C)cc2)O1 6224446 KPSDTFRBJSPQAZ-SNVBAGLBSA-N 268.338 1.438 30 40 CDEB C=CCNC(=O)CN1CCN([C@@H]2C=CCCC2)CC1 65539422 LQZQWKNEIVQBEG-CQSZACIVSA-N 263.385 1.015 30 40 CDEB CCOC(=O)c1sc2ncn(CCC#N)c(=O)c2c1C 14197081 JQHKDZORAWMUCS-UHFFFAOYSA-N 291.332 1.857 30 40 CDEB CCCn1nc(C(=O)Nc2cccc(C#N)c2)ccc1=O 14199902 PJESRDBYTPFAPD-UHFFFAOYSA-N 282.303 1.777 30 40 CDEB N#CCN(C(=O)c1cc(=O)c2ccccc2o1)C1CC1 65895079 PZKSBQRXVZJAEY-UHFFFAOYSA-N 268.272 1.921 30 40 CDEB O=S1(=O)C[C@H]2S/C(=N/c3ccccc3)N[C@@H]2C1 67172474 FASFLJIYFPSBHR-NXEZZACHSA-N 268.363 1.176 30 40 CDEB CN1CCC(C#N)(NC(=O)Cc2cc(F)ccc2F)CC1 80093319 WXINWYHOBDKTKT-UHFFFAOYSA-N 293.317 1.611 30 40 CDEB N#C[C@H](NC(=O)[C@H]1CCCO1)c1cnn(-c2ccccc2)c1 68398350 WWIYXXSUXYUMNP-LSDHHAIUSA-N 296.330 1.732 30 40 CDEB C[C@@H](Cn1cccn1)NCCOc1ccc(C#N)cc1 69390245 NCBKABHZFUQGCN-ZDUSSCGKSA-N 270.336 1.812 30 40 CDEB C#CCNC(=O)CC(=O)N[C@@H]1c2cc(C)ccc2C[C@H]1C 97079961 QLEALFOYOGOWQO-PXAZEXFGSA-N 284.359 1.484 30 40 CDEB Cn1c(CO)cnc1Sc1ccc(C#N)cc1[N+](=O)[O-] 76061682 CXKDXVVMDAKHBE-UHFFFAOYSA-N 290.304 1.843 30 40 CDEB C[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 4492408 LRZAEKJXUYKPDF-VPWBDBDCSA-N 280.283 1.391 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)C(=O)Nc1ccnn1C(C)C 189109493 ZAAUSKBJWLTIIF-NSHDSACASA-N 291.355 1.411 30 40 CDEB COC[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1 217974951 JPWLXALDABDKRK-NWDGAFQWSA-N 251.307 1.389 30 40 CDEB CC(C)[C@H](C#N)N1CCN([C@@H]2Cc3ccccc3[C@@H]2O)CC1 97230884 KKIKNKLWQKJVKW-SQNIBIBYSA-N 299.418 1.810 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1O 263627034 OKXOHOUMPVGTIA-TXFQPVFDSA-N 282.299 1.533 30 40 CDEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)COCC1CC1 84025701 CRKJVLGEFQMJRG-UHFFFAOYSA-N 288.325 1.363 30 40 CDEB C[C@H]1COC(=O)/C(=N/Nc2ccc(Cl)cc2)N1 75507 NGFSZMKNDQHNMU-ZETCQYMHSA-N 253.689 1.600 30 40 CDEB COCC/C(COC)=N\N=C(/CCOC)COC 17419659 XCWCLBRSXCSTQM-PHEQNACWSA-N 260.334 1.149 30 40 CDEB CC(C)(C)NC(=O)[C@H]1CCN(c2cccc(C#N)n2)C1 1889070299 VYSYGWDKUCGYIO-NSHDSACASA-N 272.352 1.694 30 40 CDEB N#Cc1ncn(Cc2noc(-c3ccc(F)cc3)n2)n1 21915121 AKZTUBZZMLWXKG-UHFFFAOYSA-N 270.227 1.387 30 40 CDEB CNC(=O)C1CCN(Cc2cc(C#N)ccc2F)CC1 12334617 OEVAFFNFLCRJEU-UHFFFAOYSA-N 275.327 1.655 30 40 CDEB C=C(C)C(=O)N1C[C@@H]2OCCN(c3ccccn3)[C@H]2C1 2056223550 RKJRIGQQYFBDPI-STQMWFEESA-N 273.336 1.074 30 40 CDEB CC(C)c1cn2cccc(C(=O)ON(C)C)c2[n+]1C 387449 CCAZXIPBCXWWJC-UHFFFAOYSA-N 262.333 1.521 30 40 CDEB CC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1 4129536 KGLYNYOIFVAWEP-UHFFFAOYSA-O 255.297 1.815 30 40 CDEB CCOC(=O)/C(=N\Nc1ccc(F)cc1F)C(C)=O 4696953 VTHMWUUEJYDBHT-WJDWOHSUSA-N 270.235 1.885 30 40 CDEB O=C(C[n+]1ccccc1)N1CCCc2ccccc21 4967400 GRTOQJMSDPWYRK-UHFFFAOYSA-N 253.325 1.954 30 40 CDEB COc1cccc([C@H]2CCCN2CC(=O)NCCC#N)c1 44894486 WWKUPZCGPHSPHL-OAHLLOKOSA-N 287.363 1.862 30 40 CDEB COc1ccc(OC)c(-n2nnnc2SCC#N)c1 58291129 RHQJUIWCQPBTKC-UHFFFAOYSA-N 277.309 1.295 30 40 CDEB C=CCNC[C@@]1(O)CCCN(Cc2ccc(F)cc2)C1=O 15074430 VICZVTAKJUTNSI-INIZCTEOSA-N 292.354 1.455 30 40 CDEB COc1cccc(/C=N/Nc2cn[nH]c(=O)c2Cl)c1O 7030863 PNAIGWOKCTXZDI-LHHJGKSTSA-N 294.698 1.584 30 40 CDEB C[C@@H]1OC2=C(CCCC2)C(C#N)(C#N)[C@]1(C#N)C(N)=O 96336642 SOJOPRGAHUGHLQ-XPTSAGLGSA-N 270.292 1.262 30 40 CDEB N=C1NC(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)S1 8378723 PZMMGMCCAXZTLH-JYRVWZFOSA-N 265.254 1.118 30 40 CDEB C=CCNC(=O)N1CCC[C@H](c2noc(CC)n2)C1 69718065 XKLRMVYPELUAOO-JTQLQIEISA-N 264.329 1.707 30 40 CDEB COC(=O)c1occc1Cn1ccc(C)c(C#N)c1=O 97141166 LVLSJJRJBQXUNX-UHFFFAOYSA-N 272.260 1.456 30 40 CDEB C/N=C(/NCc1ccc(OC)cc1)NCc1ccnc(C)n1 73319971 IVLVLSMNYYWIMW-UHFFFAOYSA-N 299.378 1.659 30 40 CDEB C#CCOC(=O)c1nn(-c2cccc(OC)c2)nc1C 73635690 VCASVENCYPXGHL-UHFFFAOYSA-N 271.276 1.374 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)COC 225656950 SMXICOHQYLQYDV-MELADBBJSA-N 297.351 1.883 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccnc1 96083143 FRUKCUHIRGGIDV-ZIAGYGMSSA-N 285.347 1.473 30 40 CDEB COC(=O)[C@@H](C#N)C(=O)c1nc(Cl)c(Cl)[nH]1 255186918 ABBGFAFMLPOQCE-VKHMYHEASA-N 262.052 1.212 30 40 CDEB Cn1cc(C[C@H]2CCN(C[C@H](C#N)CCC#N)C2)cn1 78988360 HQQGKUGFXBWPEJ-KGLIPLIRSA-N 271.368 1.728 30 40 CDEB O=C1CC(c2ccccc2)CC(=O)C1=C1NCCN1 12389610 LSTKHBKFUKNGEZ-UHFFFAOYSA-N 256.305 1.107 30 40 CDEB C=CCNC(=O)COCc1cc(-c2ccco2)on1 6876621 FPOWAVXOBFNJCE-UHFFFAOYSA-N 262.265 1.753 30 40 CDEB CC(C)c1ccc(/C=N/N=C(\N)c2nonc2N)cc1 8553258 KYAPNCDFXWMVBA-FRKPEAEDSA-N 272.312 1.515 30 40 CDEB C#CCN(CC(=O)N(C)CCC#N)[C@@H]1CCc2ccccc21 54989754 ONCRBCDTLGMSBO-QGZVFWFLSA-N 295.386 1.981 30 40 CDEB CC(C)(C#N)C(=O)N1CC(Oc2ccc(C#N)cc2)C1 97378122 HXNXZZXBMQUSEH-UHFFFAOYSA-N 269.304 1.698 30 40 CDEB CC/N=C(/NCC)NCC(=O)N(C)Cc1ccccc1 58166020 GRNJRZYDNCFJQM-UHFFFAOYSA-N 276.384 1.220 30 40 CDEB N#CCC[C@@H](C#N)CN1C(=O)NC2(CCCCC2)C1=O 9336942 RAIDNRFFVJFCJP-NSHDSACASA-N 274.324 1.685 30 40 CDEB C=CCOCCCC(=O)Nc1ccc2c(c1)C(=O)NCC2 96436610 PGTYUOSWQZDJGX-UHFFFAOYSA-N 288.347 1.894 30 40 CDEB CN(C[C@@H]1CCCN1c1cccnn1)c1ncccc1C#N 69874363 PXULKMLROPFJMQ-AWEZNQCLSA-N 294.362 1.848 30 40 CDEB CCCCCn1cc(C/N=C(/N)N2CCOCC2)c(C)n1 97032417 IIXSOGMJSPBNBV-UHFFFAOYSA-N 293.415 1.529 30 40 CDEB C=CCNC(=O)c1cnc(N2CCCC2)nc1COC 72265508 UAPUYSQTRAZFEY-UHFFFAOYSA-N 276.340 1.139 30 40 CDEB CC[C@@H]1CN([C@@H](C(N)=O)c2ccc(C#N)cc2)CCS1 195531847 IGQHUUNQJBYUPB-ZIAGYGMSSA-N 289.404 1.912 30 40 CDEB CCCN/C(=N/CC)NCCN1CCC(OC)CC1 96484810 DVAAZBBJVHVZBL-UHFFFAOYSA-N 270.421 1.062 30 40 CDEB COC(=O)c1ccccc1Cn1nc(C)c(C#N)c1N 96501934 IUIKQEXXIPYNFT-UHFFFAOYSA-N 270.292 1.480 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccco1 1529454250 MEKQNZDKKXZBLP-RCCTXCJPSA-N 282.299 1.667 30 40 CDEB COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)ccc1O 41489 NEOJZLOWWQGSAD-CYBMUJFWSA-N 276.292 1.618 30 40 CDEB CC#CCn1ccn(-c2cc(C)cc(C)c2)c(=O)c1=O 1888873369 RPFQLLNMIRCODO-UHFFFAOYSA-N 268.316 1.639 30 40 CDEB N#Cc1ccc(OCC(=O)NCC[C@H]2CCCO2)cc1 23876173 KQOSAKZNECZEQN-CYBMUJFWSA-N 274.320 1.622 30 40 CDEB C=CCn1nnnc1NCc1ccc(OC)cc1OC 7601969 DNUACDCQLAMWJF-UHFFFAOYSA-N 275.312 1.488 30 40 CDEB CC(=O)C1=C(O)[C@@H](CSCc2ccccc2)NC1=O 104097452 JERUGPDDBUZQOV-LLVKDONJSA-N 277.345 1.819 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccco1 104362700 OSVDMVXRUNQMHC-IASTUXMISA-N 256.261 1.421 30 40 CDEB N#CC1CCN(C(=O)CCNc2ncccn2)CC1 58415154 NAMJVYQZSLTVFI-UHFFFAOYSA-N 259.313 1.041 30 40 CDEB C=CCNC(=O)Nc1ccc(CN2CCOC2=O)cc1 59358099 KANJUNGIMQJOTD-UHFFFAOYSA-N 275.308 1.946 30 40 CDEB C=CCNC(=O)CN(C)CC(=O)Nc1ccccc1CC 3491617 OREGARRSSNOKFG-UHFFFAOYSA-N 289.379 1.422 30 40 CDEB CCCOc1ccccc1/C=N/Nc1nc(=O)[nH]nc1C 4368051 BLPYPWSFLHPGPQ-OQLLNIDSSA-N 287.323 1.708 30 40 CDEB Cc1cc(O)c(C(=O)/C=C/c2ccncc2)c(=O)o1 4663579 ZSBPEMYSEGRXDP-NSCUHMNNSA-N 257.245 1.945 30 40 CDEB Cc1ccc(N2CC(N)=C([n+]3ccccc3)C2=O)cc1 4864871 QTVBUASKYQYZJV-UHFFFAOYSA-O 266.324 1.457 30 40 CDEB Cc1nn(Cc2noc(-c3ccoc3)n2)c(=O)c(C#N)c1C 69616727 BRYRXLYRAGDDED-UHFFFAOYSA-N 297.274 1.423 30 40 CDEB C#CCNC(=O)CNC(=O)NCc1c(C)cc(C)cc1C 69620003 JODRMVYDSDKUIA-UHFFFAOYSA-N 287.363 1.160 30 40 CDEB C/N=C(/NCc1ccnn1C)N1CCc2ccccc2C1 71804079 DBIJHHYZTPIXGZ-UHFFFAOYSA-N 283.379 1.554 30 40 CDEB CC(C)NC(=O)c1sc2nc(N)c(C#N)cc2c1N 20000475 ZGKNBAFAANAVOJ-UHFFFAOYSA-N 275.337 1.471 30 40 CDEB Cc1nn(CC(=O)N[C@](C)(C#N)C(C)C)c(C)c1[N+](=O)[O-] 9885509 QUGYLMPUVBWQGL-CYBMUJFWSA-N 293.327 1.463 30 40 CDEB Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 408719485 MPXUNTJELIQSTO-VZRVKUGJSA-N 270.288 1.729 30 40 CDEB CSC[C@@H](CCO)Nc1ccc([N+](=O)[O-])cc1C#N 72293883 UVAQRHSSPPMONR-SNVBAGLBSA-N 281.337 1.992 30 40 CDEB C=C(C)COCCNC(=O)NCc1cn2ccsc2n1 89914055 VRCLIHUFYUSQEU-UHFFFAOYSA-N 294.380 1.788 30 40 CDEB CCOC(=O)[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 217984546 XBTYTQXTKBBZLR-JSGCOSHPSA-N 293.344 1.614 30 40 CDEB COCCN(CCC#N)C(=O)[C@@H]1Cc2cccc(F)c2O1 96443067 LWHUJBCIAIKGMZ-ZDUSSCGKSA-N 292.310 1.518 30 40 CDEB CS(=O)(=O)N[C@@H]1CCCN(Cc2ccc(C#N)cc2)C1 52669110 XLBILVFFHLSSFH-CQSZACIVSA-N 293.392 1.072 30 40 CDEB CCOC(=O)NCC#CCOc1ccc2c(c1)OCO2 90730823 RMEMRKZHLOTUIE-UHFFFAOYSA-N 277.276 1.544 30 40 CDEB CC1(C)C(C(=O)OCCn2ncc(C#N)c2N)C1(C)C 80290321 WQPVOCDDLQBYFJ-UHFFFAOYSA-N 276.340 1.562 30 40 CDEB C#CCCCCC(=O)N(C)[C@H]1CC[S@](=N)(=O)C1 725352442 VESNNRITOUIKEX-GTNSWQLSSA-N 256.371 1.457 30 40 CDEB NC(=O)COc1ccc(Br)cc1/C=N/O 6219976 SWUQGMCZUNGFOR-UUILKARUSA-N 273.086 1.121 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C[C@@H]12)[C@](C)(O)CC[C@H]3O 13321124 PHYFACKULSRHQU-SYPGZIFDSA-N 266.337 1.406 30 40 CDEB C=C(C)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 9501608 OHERRLLUGGKXAR-HNNXBMFYSA-N 256.305 1.956 30 40 CDEB C[S@@](=O)CCNC(=O)Nc1ccc(C#N)cc1 35311681 ZREYTJLBVZKZOL-KRWDZBQOSA-N 251.311 1.058 30 40 CDEB O=C1NCCN/C1=C/C(=O)c1cccc(Br)c1 100057208 KVMINGMDYPNFMX-JXMROGBWSA-N 295.136 1.235 30 40 CDEB N#Cc1nccnc1N1CCN(Cc2ccncc2F)CC1 1206785787 MNYBHVMWBPRPGU-UHFFFAOYSA-N 298.325 1.205 30 40 CDEB C=CCc1cc(C=O)cc(OC)c1OCC(=O)O 5661109 WPILREDDNINZNP-UHFFFAOYSA-N 250.250 1.700 30 40 CDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1cccc(F)c1 102438749 MKZUKGMLXPAXAV-CNELAYHGSA-N 293.294 1.757 30 40 CDEB COc1ccc(/C(C)=N/N2CCN(C)CC2)c(O)c1 22356060 MFBFHYBIOIMZQU-RVDMUPIBSA-N 263.341 1.372 30 40 CDEB Cc1cccc2c(NCCS(C)(=O)=O)c(C#N)cnc12 78654683 FVILFOLMSAXAPH-UHFFFAOYSA-N 289.360 1.871 30 40 CDEB C=CCn1c(-c2ccccc2)nnc1S(C)(=O)=O 71913626 GQDBSLVFSFFVIP-UHFFFAOYSA-N 263.322 1.535 30 40 CDEB N#Cc1ccc(N2CCO[C@H](Cn3cccn3)C2)cc1 105794853 AMMOKQYASHHAAL-HNNXBMFYSA-N 268.320 1.660 30 40 CDEB N#Cc1cccc(S(=O)(=O)NCC[C@H]2CCCO2)c1 24433229 PSVJEHSUGFOTNL-GFCCVEGCSA-N 280.349 1.406 30 40 CDEB Cc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@H]3C2)cc1 9133137 ZBHRQYUKMBPPAE-LBPRGKRZSA-N 277.345 1.515 30 40 CDEB O=C(ON1C(=O)N[C@H]2CCCC[C@@H]2C1=O)c1ccccc1 104370944 UGUTUIYEHYKGKO-RYUDHWBXSA-N 288.303 1.869 30 40 CDEB COC(=O)CSc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C#N 3669525 VMCBRTNAZPPDBO-UHFFFAOYSA-N 297.248 1.640 30 40 CDEB CC1CCC(=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)CC1 5046758 SXGXKBZMAGPJMG-NETXQHHPSA-N 283.353 1.615 30 40 CDEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(N(C)C)cc2)C(=O)O1 19309155 QSJDEBQAWBVIIF-YXMGTMDOSA-N 299.326 1.981 30 40 CDEB O=[N+]([O-])c1ccc(N/N=C\c2ccc([N+](=O)[O-])o2)nc1 408751273 YSRPJFCPDQTXFW-SDQBBNPISA-N 277.196 1.937 30 40 CDEB N#Cc1nnn(-c2ccc(Br)cc2)c1O 6512809 APFPYSGQHGNQMP-UHFFFAOYSA-N 265.070 1.607 30 40 CDEB C=CCNC(=O)[C@@H](C)n1cnc2ccccc2c1=O 96116560 MVHZJQFGJPAIPR-SNVBAGLBSA-N 257.293 1.260 30 40 CDEB biogenic N#Cc1ccc(N2CCC[C@H](Cn3cncn3)C2)nc1 69652540 KUEQTFAGBNHAKC-ZDUSSCGKSA-N 268.324 1.461 30 40 CDEB C=CC/N=C1\SCC(=O)N1S(=O)(=O)c1ccccc1 18087971 KLGULDDWXYYMFR-SEYXRHQNSA-N 296.373 1.493 30 40 CDEB C/N=C(/NCCN1CCCC1)N[C@H](C)c1ccc(C)o1 72285636 CLLARWAXDBMFSQ-CYBMUJFWSA-N 278.400 1.910 30 40 CDEB Cc1cc(C)nc([C@H](C#N)C(=O)NCc2ccco2)n1 89599268 GYPBLTJYORHRGB-LBPRGKRZSA-N 270.292 1.610 30 40 CDEB Cc1n[nH]c(=N/N=C/c2ccc(C(C)(C)C)cc2)n1N 408720568 UYRRWHRXEJFKCP-CXUHLZMHSA-N 272.356 1.466 30 40 CDEB CN/C(=N/C[C@@H]1CCO[C@@H](C)C1)NCc1ccco1 195548599 LHYDMVPZHJFCTA-NWDGAFQWSA-N 265.357 1.760 30 40 CDEB CS(=O)(=O)C/C(=N/O)c1ccc(Br)cc1 96524434 IAROVOBETWDQJU-LUAWRHEFSA-N 292.154 1.672 30 40 CDEB CCCS(=O)(=O)N1CCC(C#N)(c2ccccn2)CC1 97758578 VRJWGJOXOJZPDK-UHFFFAOYSA-N 293.392 1.679 30 40 CDEB C=C1[C@H]2[C@H](O)[C@H](O)[C@@H]3[C@H]2[C@H](C(C)C)CC[C@]13CO 604377904 BNTXASHXGMIXID-KIBMCXTASA-N 252.354 1.185 30 40 CDEB biogenic,in-vitro N#Cc1ccc(N2CCC(NC(=O)C3CCC3)CC2)nc1 377513245 XQOLQXGHMJYDJF-UHFFFAOYSA-N 284.363 1.838 30 40 CDEB N#Cc1ccc(Nc2nccc([C@H]3CCCN3)n2)cn1 585289308 HWCWACGWGCAESZ-GFCCVEGCSA-N 266.308 1.911 30 40 CDEB CCN(CC)C(=O)Oc1ccc(/C=N/NC(N)=S)nc1 17062144 VEKSMJODPSKSQR-VIZOYTHASA-N 295.368 1.089 30 40 CDEB C/C(=N/N1CCOCC1)c1ccc(-n2ccnc2)cc1 6157522 ZGTYTPVPJIXHOM-LGMDPLHJSA-N 270.336 1.929 30 40 CDEB O=C1c2ccccc2C(=O)N1/N=C/c1ccccn1 480190 QYPZLFYRCFTZES-CXUHLZMHSA-N 251.245 1.712 30 40 CDEB C=CCOC(=O)c1ccccc1C(=O)OC[C@@H]1CO1 2045800 OFILZJAFGRGHDE-JTQLQIEISA-N 262.261 1.585 30 40 CDEB Nc1cc(O)nc(S[C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)n1 100965792 MWZNVPBYSQDEGO-MGZZHEJASA-N 266.326 1.485 30 40 CDEB C#CCn1/c(=N/C(C)=O)sc2cc(OC)ccc21 100875871 WTVBHWOTEMYTFE-YPKPFQOOSA-N 260.318 1.792 30 40 CDEB O=C(C[n+]1ccccc1)c1cc2ccccc2oc1=O 1825438 FIRNZAYVDYLWKV-UHFFFAOYSA-N 266.276 1.963 30 40 CDEB COc1cccc(C(=O)C[n+]2ccccc2/C=N/O)c1 2171230 SXLGBZNCSAYTRL-UHFFFAOYSA-O 271.296 1.674 30 40 CDEB N#CCCCS(=O)(=O)c1ccc(C(=O)O)cc1 19488881 DABPXPFVVLXWRA-UHFFFAOYSA-N 253.279 1.462 30 40 CDEB in-vitro C=CCN1CC2=C(C1=O)[C@@H](c1ccccc1)NC(=O)N2C 4345086 AEUDERUKJSPYNO-CQSZACIVSA-N 283.331 1.665 30 40 CDEB C=CCn1c(S[C@@H](C)C(N)=O)nc2ccccc2c1=O 8282413 LXZVKXDZYPKWBS-VIFPVBQESA-N 289.360 1.548 30 40 CDEB COCCOCC/N=C(/N)Nc1ccccc1OC 69948695 SLEZAQSGOAKXCX-UHFFFAOYSA-N 267.329 1.085 30 40 CDEB COCCN1CCCN(c2ccccc2C#N)CC1 46086367 YVWMMPZEYWZBAZ-UHFFFAOYSA-N 259.353 1.717 30 40 CDEB CS(=O)(=O)Nc1cccc(C#Cc2ccccn2)c1 130061851 MEBYVSYOEHNJTH-UHFFFAOYSA-N 272.329 1.853 30 40 CDEB CCC[C@@H]1CN(C(O)=Nc2ccnnc2C)CCO1 330134113 RPWOJQOLLZGOEE-LLVKDONJSA-N 264.329 1.831 30 40 CDEB C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)/C=C(\C)CC[C@@H]1O 238730707 KNEQPJSDSYNUHP-YGTQUJSXSA-N 264.321 1.492 30 40 CDEB biogenic,in-vitro N#Cc1ccc(S(=O)(=O)Nc2ccncc2F)cn1 95994060 BGWRDVIQWPWXBV-UHFFFAOYSA-N 278.268 1.288 30 40 CDEB N#CC1(C(=O)N2CCC[C@@H](n3cncn3)C2)CCC1 72290170 AEDBQFKEFCJEMJ-LLVKDONJSA-N 259.313 1.135 30 40 CDEB CN1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 40527997 RIBYUGOGMSHENT-UHFFFAOYSA-N 299.783 1.148 30 40 CDEB CCOc1ccc(/C(O)=N/c2nnnn2C)cc1[N+](=O)[O-] 514922 JJHBOOPWMGRMQD-UHFFFAOYSA-N 292.255 1.153 30 40 CDEB CCOC(=O)C(C(=O)OCC)c1ccc(C#N)c(C#N)c1 5457469 KLUASUODBLHXPR-UHFFFAOYSA-N 286.287 1.640 30 40 CDEB CC(C)NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C#N)c1 5672139 CLKXSBRJGVFROS-SNVBAGLBSA-N 296.348 1.442 30 40 CDEB CCOC(=O)/C(C#N)=N\Nc1ccc2cn[nH]c2c1 17128880 DQCPLVSTBMRSOK-BOPFTXTBSA-N 257.253 1.417 30 40 CDEB C#CCNS(=O)(=O)c1ccc(F)c2ncccc12 30323071 VAGMLLXBZXGMHT-UHFFFAOYSA-N 264.281 1.285 30 40 CDEB Cc1ccc(S(=O)(=O)OCC(F)(F)F)cc1C(N)=O 46795553 KOLAKWXBHQSKGR-UHFFFAOYSA-N 297.254 1.362 30 40 CDEB C/C(=N\OCC(=O)NC1CC1)c1sc(C)nc1C 42115278 ABILKZPFEJDXDO-OVCLIPMQSA-N 267.354 1.779 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ncn[nH]1 23142924 IFAIONATXLJMEE-MRVPVSSYSA-N 257.253 1.082 30 40 CDEB Nc1ccc(S(=O)(=O)NN=C2CCCC2)cc1 4429491 WIRPQCKCBLLWCC-UHFFFAOYSA-N 253.327 1.477 30 40 CDEB CCN/C(S)=N/N=C/c1ccc(C(=O)O)cc1 1928464 JWNLQKIKUNYHBR-NTUHNPAUSA-N 251.311 1.614 30 40 CDEB Cc1cc(NC(=O)COc2ccccc2C#N)on1 11239704 RNOKPOHJJOOOJG-UHFFFAOYSA-N 257.249 1.872 30 40 CDEB Cn1nc(O)nc1SCCOc1ccc(C#N)cc1 29747966 LXXQNUSPJHNXSQ-UHFFFAOYSA-N 276.321 1.563 30 40 CDEB N#Cc1ccc(F)c(CN2CCN(c3cnccn3)CC2)c1 48343836 FKYJRVJFOGBVHV-UHFFFAOYSA-N 297.337 1.810 30 40 CDEB O=C1C(=CNCCc2c[nH]cn2)C(=O)c2ccccc21 3766896 AINLNRROFIMCBU-UHFFFAOYSA-N 267.288 1.505 30 40 CDEB O=C(O)CC/C(=N\Nc1ccc2ccccc2n1)C(=O)O 20605919 HWUXDQBWGFJVCS-LFIBNONCSA-N 287.275 1.952 30 40 CDEB CCOc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1 16736968 BKYHBOJOZUXGIF-ZMTLZGASSA-N 267.350 1.691 30 40 CDEB C#CCN[C@@](C)(CNC(=O)OC(C)(C)C)C1CC1 96480066 PVVVDBIQLUWOSN-AWEZNQCLSA-N 252.358 1.903 30 40 CDEB N#Cc1cccc(CS(=O)(=O)N2CCC(C#N)CC2)c1 69740068 MAIPAPHJTQJXTB-UHFFFAOYSA-N 289.360 1.624 30 40 CDEB CCCCSCCC(=O)n1ncc(C#N)c1N 84746820 HYLJUJIJMSTLMH-UHFFFAOYSA-N 252.343 1.901 30 40 CDEB COC(=O)c1cc(CN2CCOC[C@@H]2C#N)c(C)s1 89130005 ZVTQETQMZCGPBK-NSHDSACASA-N 280.349 1.568 30 40 CDEB C[C@H](C#N)NS(=O)(=O)c1ccc(F)c(Cl)c1 89368621 KGWJPLSPEPVNIE-ZCFIWIBFSA-N 262.693 1.669 30 40 CDEB COCCNC(=O)CNc1c(Cl)cccc1C#N 89414632 MGBDYMWMSJQYSF-UHFFFAOYSA-N 267.716 1.386 30 40 CDEB C=CCNC(=O)c1ccc(NS(C)(=O)=O)cc1Cl 20491736 KUEXQQLQAHDLFO-UHFFFAOYSA-N 288.756 1.627 30 40 CDEB CN(C)[C@H](C/N=C(\N)N1CCCCCC1)C1CC1 126018170 RKPIGZTVZAUOGE-CYBMUJFWSA-N 252.406 1.517 30 40 CDEB COC(=O)[C@H](C#N)c1ncc(Br)cn1 40566615 GZAOUTFVQUYJSH-ZCFIWIBFSA-N 256.059 1.019 30 40 CDEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H](O)CC[C@H](O)[C@H]12 254736427 AOMIEBNQFOURPP-MRLBHPIUSA-N 250.338 1.824 30 40 CDEB C/C(=N\N(C)/C=N/S(C)(=O)=O)c1ccccc1 16940059 CXYKQYVGYVLDLP-JOWSBRCASA-N 253.327 1.330 30 40 CDEB COc1ccc(/C=C\C(C)=N\NC(N)=S)cc1OC 5519338 OFEYIKOYDNFBGI-PFKVQKCNSA-N 279.365 1.926 30 40 CDEB C[C@H](CS)C(=O)N1c2ccccc2C[C@@H]1C(=O)O 5497396 XYVFGQVIZOKXTN-LDYMZIIASA-N 265.334 1.595 30 40 CDEB C[C@@H](C#N)OC(=O)CCn1c(=O)oc2ccccc21 7621992 WXQOEGBETNITQP-VIFPVBQESA-N 260.249 1.440 30 40 CDEB CSCC[C@H](NC(N)=O)C(=O)Nc1cccc(C#N)c1 3340814 AYKIZNLBRQMLRK-NSHDSACASA-N 292.364 1.287 30 40 CDEB N#Cc1ncn(CCS(=O)(=O)c2ccc(Cl)cc2)n1 21915203 UBSWNLIZAPINFK-UHFFFAOYSA-N 296.739 1.277 30 40 CDEB CCOc1cc(C#N)cc([N+](=O)[O-])c1OC(C)=O 2776089 FHPQGXBZKVAAKW-UHFFFAOYSA-N 250.210 1.790 30 40 CDEB CCOC(=O)[C@H]1C(=O)O[C@@]2(CCOC(C)(C)C2)[C@@H]1C#N 100741196 LHLUYJVQNYEOKY-ISTVAULSSA-N 281.308 1.190 30 40 CDEB C[C@H](c1ccccc1)N1C(=O)C(=O)N(CC#N)C1=O 27288001 YQTXEIFRQFBUQL-SECBINFHSA-N 257.249 1.062 30 40 CDEB Cn1cccc1/C=C1\NS(=O)(=O)c2ccccc2C1=O 13691981 SUNOXXLLJZPQTJ-XFXZXTDPSA-N 288.328 1.541 30 40 CDEB N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1ccccc1 4263642 NLODYMFSRNMWAW-MXUPWCJVSA-N 295.389 1.170 30 40 CDEB Cc1oc(NC(=O)CSc2cn[nH]n2)c(C#N)c1C 7344280 RQVCMWLVMQFNNP-UHFFFAOYSA-N 277.309 1.617 30 40 CDEB COCCN(C(=O)[C@H]1CCCO1)c1ccc(C#N)cc1 96423993 XUHBRVDXSQXYKI-CQSZACIVSA-N 274.320 1.717 30 40 CDEB COCCOc1ccc(C/N=C(/N)N[C@@H](C)COC)cc1 75127903 SRDGCEVPQDTWFK-LBPRGKRZSA-N 295.383 1.151 30 40 CDEB COCCNC(=N[C@@H](C)c1cccs1)NCCOC 89910152 QHRLDOMSVJDANH-NSHDSACASA-N 285.413 1.637 30 40 CDEB C/N=C1/S/C(=C\c2cccc(OC)c2O)C(=O)N1C 408929934 PWIOTTDHEAJMMH-OEIMXGEJSA-N 278.333 1.933 30 40 CDEB Cc1cc(C/N=C(/N)N2CCOCC2)ccc1F 225545607 DELQUODGSHWCGV-UHFFFAOYSA-N 251.305 1.281 30 40 CDEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)N(C)C)C2 96039706 ZVKCFHUTQZIGER-UKRRQHHQSA-N 282.384 1.742 30 40 CDEB CC(C)OC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)CC#N 96249919 GVSTXRXQPQZIOF-SGMGOOAPSA-N 266.341 1.331 30 40 CDEB CCNC(=NCCc1ccc2c(c1)CCO2)NCC 252502825 UUDHKRMORMLTFE-UHFFFAOYSA-N 261.369 1.739 30 40 CDEB N#Cc1cnc(N2CC[C@@](F)(C(N)=O)C2)c(Cl)c1 1888835112 RMCWZDFFQRFZFA-NSHDSACASA-N 268.679 1.010 30 40 CDEB C=C[C@H](C)NC(=S)NNc1ccnc(SC)n1 5671433 BCLCHSXBHOGXHA-ZETCQYMHSA-N 269.399 1.564 30 40 CDEB CC/C(C)=N\NS(=O)(=O)c1ccc(NC(C)=O)cc1 4683665 OJNCYSAGADJYOY-ZROIWOOFSA-N 283.353 1.709 30 40 CDEB Cc1cnccc1O[C@@H]1CCN(c2nccc(C#N)n2)C1 1888859561 RMRWFLRYZNHWPO-CYBMUJFWSA-N 281.319 1.709 30 40 CDEB C[C@@H](Sc1nncn1C)C(=O)Nc1cccc(C#N)c1 5118744 JAJWEVHNMCPLJA-SECBINFHSA-N 287.348 1.806 30 40 CDEB N#Cc1ccc(NC(=O)CN2CSCC2=O)cc1 12765922 CXTOGZHAVKGVSM-UHFFFAOYSA-N 261.306 1.030 30 40 CDEB Cc1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cs1 40543289 WJDBCDYGMKGLOU-UHFFFAOYSA-N 288.332 1.030 30 40 CDEB COc1ccc(/C=N/Nc2nn[nH]n2)cc1Br 6793852 GUVMVZOEHZKUKN-VZUCSPMQSA-N 297.116 1.417 30 40 CDEB C=CCn1nns/c1=N/CC(=O)Nc1ccccc1 102265556 LQEMIYMEOYEDJR-OUKQBFOZSA-N 275.337 1.065 30 40 CDEB N#C[C@@H](C(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCC1 107576135 JLSJXJKXERXSRH-RVMXOQNASA-N 260.337 1.754 30 40 CDEB C=CCOc1ccc(/C=N/n2cnnc2)c(OC)c1 2091714 TWDKMTDQAXIRKP-LZYBPNLTSA-N 258.281 1.734 30 40 CDEB CC(=O)/N=C1/C=C(NC(C)=O)C(=O)c2ccccc21 104338676 IPDPPISLQQOKEV-QINSGFPZSA-N 256.261 1.239 30 40 CDEB Cc1ccc(/C=N\Nc2cn[nH]c(=O)c2Cl)o1 5009451 JYLBHTABQKJMSK-QCDXTXTGSA-N 252.661 1.771 30 40 CDEB N#CCSc1nc2sc3c(c2c(=O)n1N)CCCC3 19797115 FHEJTGSMTMAENT-UHFFFAOYSA-N 292.389 1.666 30 40 CDEB Cc1cnn(C[C@H]2CCCN2CC(=O)N(C)CCC#N)c1 70040496 BMURTWHAFFUNOH-CQSZACIVSA-N 289.383 1.028 30 40 CDEB N#Cc1ccc(NCCNC(=O)c2ccc(F)cc2)nc1 69350692 ZSOLYUHYCJUUDP-UHFFFAOYSA-N 284.294 1.934 30 40 CDEB CS[C@H](CO)[C@@H](C)NC(=O)/C=C/c1ccccc1C#N 95445653 CIFOLFOEHRUWHJ-OZBKYDQSSA-N 290.388 1.800 30 40 CDEB COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(C)CC1 95429847 QXXKFVMTSUAONM-CQSZACIVSA-N 273.336 1.020 30 40 CDEB C[C@@H]1COCCN1C(=O)Nc1ccc(F)cc1C#N 95951637 YVZDGIVSXQNWHB-SECBINFHSA-N 263.272 1.950 30 40 CDEB C=C(Br)CN1CCN([C@@H](CC)CO)CC1 75960759 MIPMQXQSTKFTPE-NSHDSACASA-N 277.206 1.284 30 40 CDEB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O[C@@H](C)C#N)C2=O 25083379 LWOVBJVYSXCRGW-UWVGGRQHSA-N 286.287 1.435 30 40 CDEB COc1cccc2c1OCC(/C(O)=N/S(C)(=O)=O)=C2 78979022 RCMWUJBHSHRPLN-UHFFFAOYSA-N 283.305 1.387 30 40 CDEB C#CCCCCNC(=O)N1CC[C@H](C(=O)OC)[C@@H](C)C1 191070902 FFTJZUHOEQAPBA-STQMWFEESA-N 280.368 1.631 30 40 CDEB C=CCNC(=O)[C@@]1(C)CCCN(c2ccnc(C)n2)C1 257215567 CQRVSQQCPYPXBN-HNNXBMFYSA-N 274.368 1.694 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(C#N)C(=O)O 252514246 BKGSAIRBVMOVCZ-SCRDCRAPSA-N 293.344 1.490 30 40 CDEB COCCNC(=O)NCC#CCOc1ccccc1OC 90610420 TVISZIDIUUJHQG-UHFFFAOYSA-N 292.335 1.023 30 40 CDEB CN1C(=O)[C@@H]2N(C(=O)[C@@]1(C)S)c1ccccc1C2(C)C 5395366 MPGAWQMKAMCWFE-XHDPSFHLSA-N 290.388 1.797 30 40 CDEB CC[C@H]1S/C(=N/N=C/c2ccc(O)c(OC)c2)NC1=O 6271515 NZKMBJUVPVJBSP-LLUUXILJSA-N 293.348 1.732 30 40 CDEB Cc1ccc(S(=O)(=O)O/C=C2/CCOC2=O)cc1 1609145 JIKRVELHQCDOSV-NTMALXAHSA-N 268.290 1.531 30 40 CDEB CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1C(C)C 229763932 BUOADWXGPJXKRM-MXZCIGPVSA-N 298.379 1.469 30 40 CDEB biogenic,in-vitro N#Cc1ccc(NCC(=O)NCC(F)(F)F)cc1 36397145 ILCDYCPZQSNMSQ-UHFFFAOYSA-N 257.215 1.649 30 40 CDEB N#Cc1ccnc(N2CC[C@H](c3ccccn3)C2)n1 2298031334 ANTKEJAOXIJBPY-NSHDSACASA-N 251.293 1.737 30 40 CDEB Cc1cc(O)c(C(=O)/C=C/c2cnn(C)c2)c(=O)o1 20606647 IXUKWPITDYLDFI-ONEGZZNKSA-N 260.249 1.283 30 40 CDEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccccc2)C(=O)O1 21763031 VPYUEWGWFJDJNO-HSBSLETESA-N 256.257 1.915 30 40 CDEB C=CCN(CC=C)S(=O)(=O)N1CCc2ccccc2C1 32909033 ZBWIQIYMQVMSHI-UHFFFAOYSA-N 292.404 1.964 30 40 CDEB CCOC(=O)CCCN/C(=N/C)NCc1ccc(F)cc1 78808856 YFOPGFCKVKSKJU-UHFFFAOYSA-N 295.358 1.834 30 40 CDEB C/N=C1/S/C(=C/C(=O)Nc2ccc(F)cc2)C(=O)N1C 4704104 VYGTXLSWMRVOAT-GRVINKSSSA-N 293.323 1.839 30 40 CDEB C=CCNC(=O)c1ccc(N(C)Cc2cc[nH]n2)nc1 95395975 OUIBDVUNJZYGSJ-UHFFFAOYSA-N 271.324 1.357 30 40 CDEB CCN(CCCNc1cccc(F)c1C#N)S(C)(=O)=O 48608370 KKYWALCDLGWDIA-UHFFFAOYSA-N 299.371 1.781 30 40 CDEB C[C@H](CC#N)NCc1ccc(CN2CCN(C)CC2)cc1 65564682 FPLGQJNAAUTNFW-OAHLLOKOSA-N 286.423 1.826 30 40 CDEB CCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=S)NC)c1C 7944480 KNLRYGAKOUNQPN-CXUHLZMHSA-N 296.396 1.626 30 40 CDEB CCCN1CCN([C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)CC1 69420372 APCACNPOGMINHY-GOEBONIOSA-N 294.443 1.457 30 40 CDEB C#CCCN1CCN([C@@H](C)c2ccc(C(=O)OC)o2)CC1 95989344 RTYAOYXBZSNFCL-ZDUSSCGKSA-N 290.363 1.768 30 40 CDEB Cc1cc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)[nH]n1 21731053 FRZVTMGZMBFDRK-UHFFFAOYSA-N 285.307 1.007 30 40 CDEB COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409340761 BCKSYNRGIBJVDV-UHFFFAOYSA-N 295.298 1.993 30 40 CDEB CNc1nn(-c2ccc(Br)cc2)nc1C#N 256047033 JTVPNUWFYLUCQF-UHFFFAOYSA-N 278.113 1.943 30 40 CDEB COCCN1CCN(Cc2cn3ccccc3c2C#N)CC1 65459085 RRJBZQNGAJMLHY-UHFFFAOYSA-N 298.390 1.575 30 40 CDEB Cc1ncnc(N2CCN(c3cc(C#N)ccn3)CC2)c1C 881787411 JKVQFQXJIPXRHV-UHFFFAOYSA-N 294.362 1.687 30 40 CDEB Cc1cc(C(F)(F)F)n(C[C@@H](C)/C(N)=N\O)n1 12395131 RKNXFLWRBRZSSI-RXMQYKEDSA-N 250.224 1.593 30 40 CDEB N/C(S)=N\N=C\C(=C\Nc1ccccc1)[N+](=O)[O-] 17215056 XZBKKILPLFPMQU-XGLIJBRHSA-N 265.298 1.447 30 40 CDEB CC(C)CN[C@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258627 BVXLCADOLSYDGQ-CYBMUJFWSA-N 289.335 1.586 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)C3CC3)CC2)nc1 20230266 SFMIJBWRQRVSDS-UHFFFAOYSA-N 256.309 1.012 30 40 CDEB C[C@H](NC(=O)CN1CCSC1=O)c1ccc(C#N)cc1 31435399 SVGSAJZXUJJWAX-JTQLQIEISA-N 289.360 1.904 30 40 CDEB N#Cc1ccc(C(=O)N2CCCC[C@@H]2C(=O)O)cc1 22220524 FBBHENRXSBUCIL-GFCCVEGCSA-N 258.277 1.638 30 40 CDEB O=C1/C(=N\O)CC(OC(=O)c2ccccc2)C/C1=N\O 8576142 MZUAYSDBSKYJKQ-YCRUPXPOSA-N 276.248 1.235 30 40 CDEB O=c1c(/C=N/c2nc[nH]n2)coc2ccc([N+](=O)[O-])cc12 5997825 RWUZEPWIKYKLKL-YIXHJXPBSA-N 285.219 1.570 30 40 CDEB CC(=O)C1=C(O)C(=O)N([C@H](C)C(=O)O)[C@@H]1c1ccccc1 20112658 PVIOMRJMVNJYNK-PRHODGIISA-N 289.287 1.444 30 40 CDEB biogenic CCOc1ccccc1/C=N\Nc1nc(C)cc(=O)[nH]1 31667474 HVMIVQWDZJMNAM-DHDCSXOGSA-N 272.308 1.923 30 40 CDEB CCOC(=O)c1ccc2c(c1)n(CCC#N)c(=O)n2CC 32772194 USFOMFBQVZUQRA-UHFFFAOYSA-N 287.319 1.913 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)CO 218398530 RDPXUKRCBHHIDC-UPJWGTAASA-N 283.324 1.228 30 40 CDEB N#Cc1ccc(N2CCN(c3cccnn3)CC2)cn1 176902060 MQLDNJHSYXYRPL-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O 225658565 IMLPHWDQHQIESY-YNEHKIRRSA-N 297.763 1.949 30 40 CDEB C=CCCS(=O)(=O)N[C@H]1CC(=O)c2ccccc21 96502990 DSGKUSWIQNQXJY-LBPRGKRZSA-N 265.334 1.810 30 40 CDEB N=C(N/N=C/c1c(Cl)cccc1Cl)N[N+](=O)[O-] 255189521 QISXNKXQDYMYPC-UUILKARUSA-N 276.083 1.633 30 40 CDEB OC[C@@H](O)COCCC(F)(F)C(F)(F)C(F)(F)F 1772820733 ACWNSINZHUAODA-RXMQYKEDSA-N 288.159 1.579 30 40 CDEB O=C1N=C(O)/C(=N\Nc2cccc(OC(F)F)c2)C(=O)N1 6058047 FOOAQEDVECROFN-UHFFFAOYSA-N 298.205 1.262 30 40 CDEB COc1cc(NC(=O)CC#N)cc(OC)c1OC 19436099 ISZZHXSFMFRVTJ-UHFFFAOYSA-N 250.254 1.565 30 40 CDEB C=CCNC(=O)c1ccc(I)o1 2708094 MCOIZOVYMMGOGL-UHFFFAOYSA-N 277.061 1.800 30 40 CDEB O=C(C[n+]1ccccc1)Nc1ccc([N+](=O)[O-])cc1 4309931 LPQWZLVYGAZMFN-UHFFFAOYSA-O 258.257 1.521 30 40 CDEB COc1ccc(-n2nc(C#N)c(C)c(C#N)c2=O)cc1 4565909 ASBGABVOANHTDG-UHFFFAOYSA-N 266.260 1.293 30 40 CDEB C=CCOC(=O)c1cnc2nc(SCC#N)nn2c1C 9926681 AJOCQIHCANXAIA-UHFFFAOYSA-N 289.320 1.391 30 40 CDEB Cc1ccn2cc(C(=O)N(C)C[C@@H](C)C#N)nc2c1 57309185 AIZKDZXYFWXFMT-NSHDSACASA-N 256.309 1.874 30 40 CDEB N#Cc1ccc(NCC(=O)NC2(C#N)CCCC2)cc1 15291243 AOWYXNYVHMKGMB-UHFFFAOYSA-N 268.320 1.923 30 40 CDEB COCCNC(=N[C@H](C)c1cccs1)NCCOC 89910154 QHRLDOMSVJDANH-LLVKDONJSA-N 285.413 1.637 30 40 CDEB C[C@H](Nc1cnn(C(C)(C)C)c1)C(=O)N(C)CCC#N 186270925 OVNFJQNVRNWUCZ-NSHDSACASA-N 277.372 1.811 30 40 CDEB COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc(Cl)cc1C#N 185521898 VBYBRTHICIJBOH-OLZOCXBDSA-N 294.738 1.320 30 40 CDEB CC[C@H]1CN([C@@H](C(N)=O)c2ccc(C#N)cc2)CCS1 195531848 IGQHUUNQJBYUPB-UONOGXRCSA-N 289.404 1.912 30 40 CDEB NC(=O)C(=NO)c1nc(-c2ccc(F)cc2)cs1 526075149 WYJZMLZHEDHUFY-UHFFFAOYSA-N 265.269 1.613 30 40 CDEB COC(=O)c1cc(-c2cccnc2)nc(O)c1C#N 5400345 YIYYSWUALDHCQP-UHFFFAOYSA-N 255.233 1.507 30 40 CDEB Nc1nonc1N/N=C/c1ccccc1Br 5344622 MRDNNPCWHBMDJV-LFYBBSHMSA-N 282.101 1.860 30 40 CDEB Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1 4965506 RDPYKGVMSATNNP-AWNIVKPZSA-N 264.672 1.987 30 40 CDEB CN(Cc1cnn(C)c1)c1ccc([N+](=O)[O-])cc1C#N 24585696 KLEXGFSYHFZWFX-UHFFFAOYSA-N 271.280 1.836 30 40 CDEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ncn[nH]1 30113582 RWBCEWVQKATEOX-MRVPVSSYSA-N 257.253 1.082 30 40 CDEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)c1cc[nH]n1 1565554798 FMCORTXLPYVPJI-FPMFFAJLSA-N 291.351 1.232 30 40 CDEB C[C@@H](Cn1cccn1)NC(=O)[C@H](C)Oc1ccccc1C#N 31401826 BDVSJNYSXINQIB-STQMWFEESA-N 298.346 1.727 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nccn1C 22112027 ZCGHZHLNCVEEMX-GWCFXTLKSA-N 280.397 1.955 30 40 CDEB C#CCOC(=O)Cc1csc(-c2ncccn2)n1 61756108 BTZMWEUNOMOLJD-UHFFFAOYSA-N 259.290 1.319 30 40 CDEB Cc1ccc(N/N=C(\C#N)C(=O)NC2CC2)cc1C 2663378 LVJOZUMOJAXBNL-QGOAFFKASA-N 256.309 1.874 30 40 CDEB C=CCNC(=O)CSc1nncn1-c1ccccc1 3543878 PYUMSUDIQWWSCZ-UHFFFAOYSA-N 274.349 1.662 30 40 CDEB CNC(=S)N/N=C(/C)c1cccc([N+](=O)[O-])c1 4387949 SVPMMHSHOCIKRZ-GHXNOFRVSA-N 252.299 1.413 30 40 CDEB COc1ccc(/C=N/Nc2cc[nH]c(=O)n2)c(OC)c1 4899316 IZBXGMFGVHVPBL-OVCLIPMQSA-N 274.280 1.233 30 40 CDEB CCN1CCC[C@H]1CNC(=O)c1ccc(C#N)cc1 7960758 PUFDSHPULZIQLZ-AWEZNQCLSA-N 257.337 1.772 30 40 CDEB CNC(=NCc1ccccc1OCC(F)(F)F)NC 97000452 QROJQOAOALZWRQ-UHFFFAOYSA-N 275.274 1.923 30 40 CDEB CC#CCNC(=O)[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1 97081772 JAOVTWFSPKKFRY-CYBMUJFWSA-N 287.275 1.227 30 40 CDEB COc1cc(N2CCOCC2)ccc1/C=N/n1cnnc1 409238159 VZVXBPPFVJTTSV-RQZCQDPDSA-N 287.323 1.006 30 40 CDEB COC[C@@H](O)CNc1c(C#N)cnc2c(C)cc(F)cc12 78267578 VLQUFWWZRJUDFB-LBPRGKRZSA-N 289.310 1.973 30 40 CDEB N#Cc1cccc(CNCC2CCN(CCO)CC2)c1 69415317 VGVLDUFNYHUELW-UHFFFAOYSA-N 273.380 1.352 30 40 CDEB N#C[C@H]1CCCC[C@@H]1OC(=O)CCN1CCCC1=O 78612094 UUUQMXRSPYBXME-NEPJUHHUSA-N 264.325 1.624 30 40 CDEB C=CCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 39473730 CPTKHVJSDAZXAL-UHFFFAOYSA-N 256.283 1.200 30 40 CDEB CCN(C[C@H](C)C#N)[C@H](C)c1nc(N)nc(N(C)C)n1 108326942 UZZQRISZNWDDEC-NXEZZACHSA-N 277.376 1.062 30 40 CDEB CC(C)S(=O)(=O)N(C)Cc1ccc(C#N)cc1F 96447982 STOVORJPTOLCIJ-UHFFFAOYSA-N 270.329 1.867 30 40 CDEB CCCCNC(=S)N/N=C/c1c(CO)cnc(C)c1O 7012653 JFXOQBXACISUCD-FRKPEAEDSA-N 296.396 1.186 30 40 CDEB C=C(C)[C@]1(Cc2ccccc2)C(=O)N=C(S)NC1=O 5426911 HWCFGEQWSTZKOJ-UHFFFAOYSA-N 274.345 1.734 30 40 CDEB CN(C)[C@H](CNC(=O)c1ccc(C#N)cc1)c1cccn1C 11846543 NVIGOCLUZQENDV-MRXNPFEDSA-N 296.374 1.929 30 40 CDEB NC1=[N+](CC(=O)c2ccccc2)Cc2ccccc21 13129803 GMXDICRNXLEYQM-UHFFFAOYSA-O 251.309 1.801 30 40 CDEB C/C(=N/NC(=S)N1CCCCC1)c1cccc[n+]1[O-] 17138754 GKCMNVUSRYGEMB-KAMYIIQDSA-N 278.381 1.404 30 40 CDEB COc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1CO 206397824 KGICEPPTYNGWIJ-UHFFFAOYSA-N 282.120 1.626 30 40 CDEB CC1(C)OB(c2ccc3cc(N)c(=O)oc3c2)OC1(C)C 1857775479 YEVPAKMGNGCEMF-UHFFFAOYSA-N 287.124 1.674 30 40 CDEB C/N=C(/NC)SCc1nc2ccsc2c(=O)[nH]1 3415737 DXSLQNFMSYSAAD-UHFFFAOYSA-N 268.367 1.423 30 40 CDEB C=CCN(CC(F)(F)F)C(=O)c1cccc(C(=O)O)n1 262657237 SXMWEEMWFPWFOV-UHFFFAOYSA-N 288.225 1.970 30 40 CDEB N#Cc1cccc(/C=C/C(=O)NC[C@H]2CCCO2)c1 32641806 QISXUNHQOGBOGH-PSKZRQQASA-N 256.305 1.867 30 40 CDEB CC(=O)C1=C(C)NC(=O)[C@H](C#N)[C@@H]1c1ccncc1 481747 MVEUQDYVUCWGCC-YPMHNXCESA-N 255.277 1.298 30 40 CDEB CCOc1c(OC(C)=O)ccc(C#N)c1[N+](=O)[O-] 2736626 RSCBLEBMLXUPAB-UHFFFAOYSA-N 250.210 1.790 30 40 CDEB COc1ccc(C(=O)/N=C2/NC(=O)[C@H](C)S2)cc1 1295496 QBNCZNLPTRHKPC-ZETCQYMHSA-N 264.306 1.443 30 40 CDEB N#Cc1cnc2nc(-c3ccc(Cl)cc3)nn2c1N 20479157 BMSWZPWYAUALIK-UHFFFAOYSA-N 270.683 1.899 30 40 CDEB COCCn1cc(C(=O)c2ccccc2O)cc(C#N)c1=O 3278537 AOARUFPTPJIVAY-UHFFFAOYSA-N 298.298 1.303 30 40 CDEB C/N=C(/N)NCc1ccc(N2CCCCC2=O)cc1 58185155 FEZLNPXRDGXZIX-UHFFFAOYSA-N 260.341 1.238 30 40 CDEB COc1c2c(c(OC)c3c1C(=O)C=C(O)C3=O)OCO2 104240396 OMWKHIUBJWBDMP-UHFFFAOYSA-N 278.216 1.253 30 40 CDEB N#Cc1c(F)cccc1NCCNC(=O)c1cnsn1 48938285 LLLJQMMZOIAOPS-UHFFFAOYSA-N 291.311 1.391 30 40 CDEB CO[C@@H](C(=O)N1CCOC[C@H]1C#N)c1ccccc1 96003846 UKVXPLJFVJSJAV-CHWSQXEVSA-N 260.293 1.125 30 40 CDEB N#Cc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1 14604786 ZDEHTQLZNOVUGQ-UHFFFAOYSA-N 290.282 1.652 30 40 CDEB C/C(=N/O)c1ccc(OC[C@@H](O)CNC(C)C)cc1 16102213 IJGYAUMNIHPRTE-RERGGYADSA-N 266.341 1.623 30 40 CDEB N#Cc1cccnc1N1CCC[C@@H]1Cn1cccn1 71859591 LDFJBNPZNSWCPZ-CYBMUJFWSA-N 253.309 1.819 30 40 CDEB C#CCNC(=O)N(CC)[C@H]1CCN(c2ccccc2)C1=O 75104821 BMERWZSOZZDPNT-AWEZNQCLSA-N 285.347 1.457 30 40 CDEB N#Cc1cccc(C(=O)OCCCn2ccccc2=O)c1 78442895 DLPMDHYYHOXUBF-UHFFFAOYSA-N 282.299 1.967 30 40 CDEB CCCNS(=O)(=O)c1cc(Cl)ccc1C#N 37023789 RQXJEFOCQKGADN-UHFFFAOYSA-N 258.730 1.900 30 40 CDEB C[C@](O)(CNC(=O)c1ccc(C#N)cc1)c1ccco1 75156158 QDVJHFBYFFQNFW-HNNXBMFYSA-N 270.288 1.789 30 40 CDEB COc1ccc(-c2cc[nH]c(=O)c2C#N)cc1OC 41602924 CQNKIAJQXJLWHE-UHFFFAOYSA-N 256.261 1.931 30 40 CDEB CO[C@@H](C/N=C(/N)N1CCOCC1)c1cccc(Cl)c1 225455776 DILMAXZQPOKJLY-ZDUSSCGKSA-N 297.786 1.674 30 40 CDEB OC[C@H](O)COCCC(F)(C(F)(F)F)C(F)(F)F 1083806428 XQJDGBRMTVFODF-YFKPBYRVSA-N 288.159 1.579 30 40 CDEB Cc1occc1C(=O)N1CCN([C@@H](C)CC#N)CC1 49333427 NMUUZRGFGCDVAC-NSHDSACASA-N 261.325 1.648 30 40 CDEB CC(=O)C1=CC(C)(C)[C@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N 13763867 QEVYITONZVDBGN-HIFRSBDPSA-N 282.303 1.851 30 40 CDEB C/C(=N\NC(=S)N1CCCC[C@@H]1C)c1cccc[n+]1[O-] 5496052 JQXKSWRJMSLJTQ-NUFCYMDASA-N 292.408 1.793 30 40 CDEB CC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccccc1 32642 RNTOTCMQBYVYJH-GFCCVEGCSA-N 255.281 1.551 30 40 CDEB CN(C)[C@H](CNC(=O)c1cccc(C#N)c1)c1cccn1C 38674603 ARAXJJVAHJAYGU-MRXNPFEDSA-N 296.374 1.929 30 40 CDEB N#C[C@@H](C(=O)C(=O)Nc1nccs1)c1ccccc1 1614396 HIGBTSUWHZRODA-SNVBAGLBSA-N 271.301 1.958 30 40 CDEB N#Cc1c(CCCNc2ccccc2[N+](=O)[O-])n[nH]c1N 25370139 IYBDWOVAKMUUOK-UHFFFAOYSA-N 286.295 1.816 30 40 CDEB N#Cc1ccc(Cn2c(-c3ccccn3)noc2=O)cc1 58281510 WNQLTPNUTCWFLU-UHFFFAOYSA-N 278.271 1.818 30 40 CDEB C[C@@H](NC(=O)NCCCn1cncn1)c1ccc(C#N)cc1 48304360 UPOPZNHVGRCRNG-GFCCVEGCSA-N 298.350 1.600 30 40 CDEB CCOC(=O)N1CCC(=Nn2c(S)nnc2CC)CC1 6225940 SURMOAOWMQQOBO-UHFFFAOYSA-N 297.384 1.586 30 40 CDEB N#Cc1ncn(Cc2ccc(Br)cc2)n1 14142939 PVXYKWKYZGHZMR-UHFFFAOYSA-N 263.098 1.961 30 40 CDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCOCC1 15517078 FAZMRWOXDBNNCL-UHFFFAOYSA-N 285.303 1.723 30 40 CDEB C=CCN(CCCO)S(=O)(=O)c1cccc(Cl)c1 95988699 MSEYRSOQSMINEF-UHFFFAOYSA-N 289.784 1.899 30 40 CDEB C=CCN/C(N)=N\CCc1ccc(OC)c(OC)c1OC 75127459 MOCGDGVDIGXBQU-UHFFFAOYSA-N 293.367 1.345 30 40 CDEB Cc1csc(CN/C(=N/C2CC2)NCCCN(C)C)n1 75583535 YWRCZDLOOGUWAK-UHFFFAOYSA-N 295.456 1.601 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccc(F)cc1 218579738 LFMUIXYSHJJYAH-WOPDTQHZSA-N 253.298 1.866 30 40 CDEB Cc1cc(C)n(-c2nncn2/N=C\c2ccco2)n1 33707230 SPQFJWUSAXBSHJ-AUWJEWJLSA-N 256.269 1.556 30 40 CDEB Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N(C)C)o2)cc1 80346143 XBRILIGAPIWSMJ-UHFFFAOYSA-N 291.332 1.772 30 40 CDEB C=CCn1nnnc1Sc1nc(C)nc2[nH]ccc12 80950218 FVRZDSIWPGCNAX-UHFFFAOYSA-N 273.325 1.590 30 40 CDEB CC(C)(C)OC(=O)N1CCC(Cn2cnc(C#N)n2)CC1 95393749 OFHPFOOPJGNWFD-UHFFFAOYSA-N 291.355 1.797 30 40 CDEB C=CCN1CCC(NC(=O)c2nn(CC)cc2Cl)CC1 96182305 VESQOJPQMZRIPX-UHFFFAOYSA-N 296.802 1.937 30 40 CDEB N#CCN1CCN(C/C=C/c2ccc(F)cc2)CC1 92936370 XDHWAGPCJDMUAC-OWOJBTEDSA-N 259.328 1.980 30 40 CDEB CCOC(=O)[C@@]1(C#N)C[C@@H](S(=O)(=O)CC)C[C@@H]1C 96532415 ZYOMNLYOJVXKTB-JBLDHEPKSA-N 273.354 1.293 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C=O 242722930 XYLQBQBCBZLWGN-IJLUTSLNSA-N 267.281 1.045 30 40 CDEB COc1cccc(-n2nc(C#N)c(N3CCCC3)n2)c1 256046612 HBPMAFKNJOCBGJ-UHFFFAOYSA-N 269.308 1.748 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)C1(F)CCC1 585108460 OUNWGKAMBRJSPK-VXGBXAGGSA-N 280.343 1.657 30 40 CDEB C=CCN(C(=O)[C@H](C)S(C)(=O)=O)C1CCCC1 71903493 KBLTUSIVOOJQAR-JTQLQIEISA-N 259.371 1.377 30 40 CDEB CC1(C)OB(c2cccnc2NC2CC2)OC1(C)C 206104802 PSIMQBLCDVCQFD-UHFFFAOYSA-N 260.146 1.955 30 40 CDEB N#Cc1cccc(C(=O)N2CCCN([C@@H]3CCOC3)CC2)c1 1565522112 QSUCCHCMDVBKFT-MRXNPFEDSA-N 299.374 1.495 30 40 CDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 5831805 LDLBLAMYMLDPDF-CYBMUJFWSA-N 275.304 1.617 30 40 CDEB COc1c2c(cc3c1[C@H](C#C[C@@H](C)O)N(C)CC3)OCO2 20112238 DBTOSWJNZNWOMZ-PWSUYJOCSA-N 289.331 1.337 30 40 CDEB biogenic COc1ccc(OC)c([C@H]2NC(=O)NC(C)=C2C(C)=O)c1 213122 UJGBBHFGCUTBRJ-CQSZACIVSA-N 290.319 1.921 30 40 CDEB CCOC(=O)[C@@]1(C#N)Cc2ccccc2CN1C(C)=O 1652108 JVTLOIPMODEIGL-HNNXBMFYSA-N 272.304 1.417 30 40 CDEB O=S1(=O)C=CC(N/N=C\c2ccc3ccccc3n2)=C1 4919342 SMZQHTKYOFCVEP-DHDCSXOGSA-N 285.328 1.942 30 40 CDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(C)cc3)[C@@]12C#N 57567597 JNHCIKVGMVQAGZ-BPLDGKMQSA-N 296.330 1.430 30 40 CDEB C=CCNC(=O)c1ccc(NC(=O)NCCOC)cc1 48149029 CRSAMIRLHMVDQD-UHFFFAOYSA-N 277.324 1.370 30 40 CDEB C[C@H]1CN(C(=O)COc2ccc(C#N)cc2Cl)CCO1 44892861 UGYJTPBQXSSBCP-JTQLQIEISA-N 294.738 1.838 30 40 CDEB N#C[C@@H]1COCCN1C(=O)c1ccc(-n2ccnc2)cc1 96449110 HDKCCAHBDJKERH-CQSZACIVSA-N 282.303 1.237 30 40 CDEB COc1ccc(CC(=O)O/N=C(\N)c2ccncc2)cc1 13685466 NTIJMLLZXAVYBF-UHFFFAOYSA-N 285.303 1.496 30 40 CDEB C=CCNC(=O)[C@@H](C)N(C)Cc1cccc(OC)c1 65523848 DMBGZOLYOMRYGU-GFCCVEGCSA-N 262.353 1.818 30 40 CDEB CC(C)c1nnc2n1CCN(c1ncccc1C#N)C2 69664776 RYIXTFWZIJZWBY-UHFFFAOYSA-N 268.324 1.688 30 40 CDEB COCCN/C(N)=N/Cc1ccc([C@H]2C[C@@H]2C)o1 72280349 GEEMUEVBXWKPEU-ONGXEEELSA-N 251.330 1.454 30 40 CDEB CCc1ccc([C@@H](C/N=C(/N)NCCOC)N(C)C)cc1 72280326 QPCONMBQZSWPQY-OAHLLOKOSA-N 292.427 1.402 30 40 CDEB C=C[C@H](C)NC(=O)C(=O)Nc1ccc(C(F)(F)F)nc1 95445960 WMOCNELQRPPGLF-ZETCQYMHSA-N 287.241 1.730 30 40 CDEB CC(C)(C)OC(=O)NC[C@H](C=O)C[C@H]1CCOC1 98095871 NXLSIUAMCGYUFH-GHMZBOCLSA-N 257.330 1.753 30 40 CDEB COc1cc2c(=O)ccn(CCC#N)c2cc1OC 62718767 SYDDCQRTLOHYJC-UHFFFAOYSA-N 258.277 1.932 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)C1(C#N)C#N 218079014 BGHJWLIETNDQBB-CHWSQXEVSA-N 290.344 1.629 30 40 CDEB Cc1c(CN[C@@H]2c3ccccc3C[C@H]2O)cc(C#N)n1C 85333832 ROLWAWRVKQLBRD-IAGOWNOFSA-N 281.359 1.953 30 40 CDEB CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)NO 226289726 UDCBUSRYCYRJPN-UHFFFAOYSA-N 253.258 1.560 30 40 CDEB CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)CO)cc1 225653133 GYBJZYMZHPDJAM-KKUMJFAQSA-N 293.388 1.652 30 40 CDEB CN(C(=O)OC(C)(C)C)[C@H]1CCN(CCC#N)C1 96455384 RQYDSJJFQDQKOR-NSHDSACASA-N 253.346 1.841 30 40 CDEB CCn1c(=O)c(/C=N/[C@@H](C)CN)c(O)c2ccccc21 5719479 RPQCISVDJDWNNY-VJCPFXPRSA-N 273.336 1.493 30 40 CDEB OCCN(/N=C/c1ccc2ccccc2c1)C1=NCCN1 1645669 PQMPSYFXTCWHIA-XDHOZWIPSA-N 282.347 1.427 30 40 CDEB CC(C)(C)NC(=O)[C@@H]1CCN(c2ccnc(C#N)c2)C1 1889070296 UCTYHSZNSJHXBS-LLVKDONJSA-N 272.352 1.694 30 40 CDEB Cc1nn(CCOc2ccc(C#N)cc2)c(=O)c(C#N)c1C 40464873 ZGPCDKKITGRJFQ-UHFFFAOYSA-N 294.314 1.683 30 40 CDEB O=C(NCCc1ccccc1)c1ccnc(/C=N/O)c1 101879060 CNBWCMBCGGMNBC-WOJGMQOQSA-N 269.304 1.862 30 40 CDEB N#Cc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1 41032992 LVLHKEFIUSPGAV-UHFFFAOYSA-N 255.277 1.927 30 40 CDEB in-vitro N#Cc1ccc(Nc2cnn(CC(=O)NC3CC3)c2)nc1 52487550 WNTKOESHOMKUSP-UHFFFAOYSA-N 282.307 1.172 30 40 CDEB CCN1C(=O)/C(=N/N2CCN(C)CC2)c2ccccc21 33417919 IRDUUCWAGJPAHY-JQIJEIRASA-N 272.352 1.005 30 40 CDEB CC(=O)[C@@H]1C=C[C@@](C)(C(=O)O)[C@@H]2C=C(C)C(=O)[C@](C)(O)[C@H]12 4720713 SZCUGOVPHAWYHH-NTFKUYOJSA-N 292.331 1.365 30 40 CDEB C=CCNC(=O)[C@H](C)N(C)CCOc1ccccc1 44874177 HFQMBPXJCKUDPK-ZDUSSCGKSA-N 262.353 1.688 30 40 CDEB N#CCCNC(=O)Cn1cnc2cc(Cl)ccc2c1=O 12980607 BOIPITKXGJENDC-UHFFFAOYSA-N 290.710 1.080 30 40 CDEB C=CCNc1nc(N)c([N+](=O)[O-])c(N2CCC[C@@H](C)C2)n1 5164604 HLXOFSNLXLEFKV-SECBINFHSA-N 292.343 1.801 30 40 CDEB C=CCNC(=O)[C@@H](C)Sc1nnc(C2CC2)n1C 16926977 XQHRDTJCTURBKK-MRVPVSSYSA-N 266.370 1.475 30 40 CDEB CC(C)N(CCC#N)C(=O)CNC(=O)NCc1ccco1 69415881 XFRHSCINYVUZOZ-UHFFFAOYSA-N 292.339 1.229 30 40 CDEB C[C@H]1CN(Cc2ccc(C#N)cc2F)CCN1C[C@@H](C)O 71864400 DOJOWIBBFCGXRZ-QWHCGFSZSA-N 291.370 1.584 30 40 CDEB C[C@@H]1CCC[C@]1(C#N)NC(=O)c1cnc2c(c1)ncn2C 97080679 JTKQKMKOLMFUJG-MEBBXXQBSA-N 283.335 1.780 30 40 CDEB CC/N=C(/NCCCOC[C@@H]1CCCO1)N1CCCC1 72271885 QIKTXHZXVBISTI-AWEZNQCLSA-N 283.416 1.633 30 40 CDEB COC[C@H](O)CN(C)c1ccc(Cl)c(C#N)n1 76062351 WURRNTRJBARENM-MRVPVSSYSA-N 255.705 1.050 30 40 CDEB C#CCCCCNC(=O)N1CCC[C@H](C2(C)OCCO2)C1 96502264 QMTSXPYGGVXODB-AWEZNQCLSA-N 294.395 1.975 30 40 CDEB C=CCN1CCN(C(=O)N(C)C)Cc2cccnc21 96060966 FZQBBPXGGJPIKF-UHFFFAOYSA-N 260.341 1.571 30 40 CDEB O=[N+]([O-])/C(c1cccc(Br)c1)=[N+](/[O-])O 95116279 UXVJJIVFFLKSGK-UHFFFAOYSA-N 261.031 1.372 30 40 CDEB Cc1c(C#N)c2n(c(=O)c1C#N)NC1(CCCC1)N2 5536654 YUBOXKJQQBMPSS-UHFFFAOYSA-N 255.281 1.139 30 40 CDEB C=CCN(CC=C)C(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 101202544 FCKLUYADEWMDCC-CYDGBPFRSA-N 263.337 1.934 30 40 CDEB CN(Cc1ccncc1)S(=O)(=O)c1cccc(C#N)c1 35207427 XVYHUSHSSQADSA-UHFFFAOYSA-N 287.344 1.774 30 40 CDEB COC(=O)[C@@]1(Cl)C(O)=C(C(C)=O)C(=O)CC1(C)C 4625881 PVZGPWNIGJGZFU-LBPRGKRZSA-N 274.700 1.537 30 40 CDEB CC1(C)CCC[C@@](C)(C#CCN(CCO)CCO)O1 6668686 JBFXOOTXVNWYHR-HNNXBMFYSA-N 269.385 1.014 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)c3cccnc3)CC2)nc1 52447509 CYYBUBAWPNAIMU-UHFFFAOYSA-N 293.330 1.311 30 40 CDEB C=CCNC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2 22593702 YONSCCHULFZYTO-SNAWJCMRSA-N 275.304 1.782 30 40 CDEB C=CCN1C(=O)NC(=O)[C@@H](Cc2ccccc2OC)C1=O 1438771 DJWUORVSFBHYTM-LLVKDONJSA-N 288.303 1.118 30 40 CDEB C=CCCO[C@@H](C)C(=O)/N=c1/[nH]nc(-c2ccccn2)[nH]1 58330252 DLMOUQPFCFDCAX-JTQLQIEISA-N 287.323 1.208 30 40 CDEB C#Cc1cccc(NCC(=O)NCc2ccco2)c1 29965834 HXOIWNQPZPXYNT-UHFFFAOYSA-N 254.289 1.989 30 40 CDEB CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 20025244 GUNUJEHGUYLPRR-UHFFFAOYSA-N 290.750 1.763 30 40 CDEB CCN(CCC#N)Cc1c(O)nnn1-c1ccccc1 49389346 LVVAJJZBYKONFC-UHFFFAOYSA-N 271.324 1.708 30 40 CDEB CCc1cccc(NC(=O)CN=C(N(C)C)N(C)C)c1 97001362 DRBXFCWLGDGYAT-UHFFFAOYSA-N 276.384 1.667 30 40 CDEB CCOC(=O)[C@@H]1C(=S)NC(=O)[C@@H](C#N)C12CCCCC2 4601766 PMRXCQSAOKXJGK-ZJUUUORDSA-N 294.376 1.713 30 40 CDEB CCOCCN1CCN(Cc2ccc(F)cc2C#N)CC1 69656088 CQTQXFRFPYRBQB-UHFFFAOYSA-N 291.370 1.851 30 40 CDEB C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1 69703310 ZGJUBYKEZHRISJ-UHFFFAOYSA-N 287.323 1.164 30 40 CDEB CCOC(=O)/C(=C/N[C@@H](C(=O)O)c1ccccc1)C(C)=O 20219265 UPCXUKHAHUDJKJ-CNELAYHGSA-N 291.303 1.438 30 40 CDEB CCOC[C@@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218407364 GRZGBTZSNHDTCU-RDBSUJKOSA-N 297.351 1.883 30 40 CDEB C=CCNC(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)o1 72241114 RDQZQDZLAMOPFE-LBPRGKRZSA-N 262.309 1.381 30 40 CDEB CC(C)CCS(=O)(=O)/N=C(\O)c1cccn1C 78985839 PRBPSJDBTMZXRX-UHFFFAOYSA-N 258.343 1.706 30 40 CDEB COc1cccc(-c2cc(C(=O)O)c(=O)n(CC#N)n2)c1 225963144 QZHNLSAGGRALBZ-UHFFFAOYSA-N 285.259 1.141 30 40 CDEB COc1cccc(CS(=O)(=O)CCCC#N)n1 190950027 JVTRRWKIUTWSRL-UHFFFAOYSA-N 254.311 1.309 30 40 CDEB Cc1nccn1-c1nc(B2OC(C)(C)C(C)(C)O2)cs1 198085557 BTWZQAYDKDXNLY-UHFFFAOYSA-N 291.185 1.936 30 40 CDEB C=CCNC(=O)[C@H](C)Sc1nc(-c2ccccn2)n[nH]1 96409186 MDCAXLCRYRWTJI-VIFPVBQESA-N 289.364 1.650 30 40 CDEB C[C@H](C#N)N1CCN2C(=O)N(c3ccccc3)C(=O)[C@H]2C1 253369376 BTUCIEQSCASBTK-DGCLKSJQSA-N 284.319 1.051 30 40 CDEB CC(C)(C)OC(=O)N[C@@H]1CCN(CC#N)C(=O)C1 575447531 URDKVKQENNSWDV-SECBINFHSA-N 253.302 1.026 30 40 CDEB CCN(CC)CC#C[C@H](C)OC(=O)c1cnn(CC)c1 89305846 KRRPJBCCMBTSNV-ZDUSSCGKSA-N 277.368 1.794 30 40 CDEB Cc1ccc(OCC(=O)/N=C2\NCCS2)cc1C 513824 SIIBESASFAHFFB-UHFFFAOYSA-N 264.350 1.901 30 40 CDEB Cn1ccnc1SCCNC(=O)c1ccc(C#N)cc1 32748233 XGXQHMGVRSDGNU-UHFFFAOYSA-N 286.360 1.814 30 40 CDEB Cc1ccoc1C(=O)[C@H](C#N)C(=O)CCc1cnn(C)c1 100830725 AXYWVCMITWFUON-GFCCVEGCSA-N 285.303 1.846 30 40 CDEB C=CCNC(=O)NCC(=O)Nc1ccc(F)c(F)c1F 32862639 PDZBXFJEKYNPNE-UHFFFAOYSA-N 287.241 1.528 30 40 CDEB N#Cc1c(F)cccc1NCC1(C(N)=O)CCOCC1 78724410 CUWCJOWEARSTHC-UHFFFAOYSA-N 277.299 1.391 30 40 CDEB Cc1nnc(N/N=C/c2ccc(Br)cc2)n1N 3881002 NESIFGHFOIDTFK-AWNIVKPZSA-N 295.144 1.509 30 40 CDEB C#CCNC(=O)CN(C)[C@H](C)c1ccc(F)c(F)c1 23355841 QGHMIQHMCZDDHW-SNVBAGLBSA-N 266.291 1.707 30 40 CDEB CC1=CC(=O)/C(=C(/C)Nc2cc(C)nn2C)C(=O)O1 101406651 YEOGNTQUCVZDSP-FMIVXFBMSA-N 261.281 1.444 30 40 CDEB COC[C@](C)(C#N)NC(=O)[C@@H](C)Oc1ccccc1 95429861 NKCZLIMWRMTZJX-RISCZKNCSA-N 262.309 1.499 30 40 CDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)C(C)C)[C@H]1SC 62716335 XLWUDOYASHUBSG-CYBMUJFWSA-N 285.365 1.534 30 40 CDEB N#Cc1cc(F)c(N2CCC(CC(N)=O)CC2)c(F)c1 65593253 WOFWZDAXSQVNBR-UHFFFAOYSA-N 279.290 1.928 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)[C@@H](CC(C)C)NC(=O)OC 65588188 VOQYKQPHAQFWFA-NWDGAFQWSA-N 283.372 1.765 30 40 CDEB CC(C)Cc1nc2sc(C#N)c(N)n2c(=O)c1C#N 4666128 UIFNALPSGWDKFE-UHFFFAOYSA-N 273.321 1.280 30 40 CDEB N#Cc1nccnc1NC[C@]1(O)CCCc2ccccc21 66859914 ARKOQUVKIWJUJD-MRXNPFEDSA-N 280.331 1.984 30 40 CDEB Cc1nn(C)cc1[C@@H]1C2=C(CCCC2=O)Nc2ncnn21 6921559 VUYSEVIPCFJPRZ-CYBMUJFWSA-N 284.323 1.342 30 40 CDEB CCn1nc(C)cc1/C(O)=N/S(=O)(=O)CCCF 80318320 ZAHAALSUKSMIOT-UHFFFAOYSA-N 277.321 1.205 30 40 CDEB CCCc1cc(=O)[nH]c(N/N=C/c2cccc(O)c2)n1 8568318 KSYSMLSEHFKEOK-OQLLNIDSSA-N 272.308 1.874 30 40 CDEB N#Cc1ccc(OCCN2CC(n3cccn3)C2)cc1 72267686 QIFTUGUBRCXPEV-UHFFFAOYSA-N 268.320 1.690 30 40 CDEB N#Cc1ccc(Cn2cccc([N+](=O)[O-])c2=O)c(F)c1 72282628 DSUMJLSMEMXONK-UHFFFAOYSA-N 273.223 1.816 30 40 CDEB C#Cc1cccc(NC(=O)N[C@H](C)[C@H](CO)SC)c1 76018902 QLAATLPBRZZDMT-MFKMUULPSA-N 278.377 1.902 30 40 CDEB CC[C@@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C 35457726 BUOADWXGPJXKRM-AEKOTVAKSA-N 298.379 1.469 30 40 CDEB biogenic,in-vitro C=C(C(=O)O)[C@@H]1CC2=C(C)C(=O)C[C@H]2[C@H](C)C[C@H]1O 72320140 XZYBSTWAAUDUQG-HYHDQQEUSA-N 264.321 1.940 30 40 CDEB biogenic,in-vitro CC1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 3432653 OCKXQLYEQXTBRJ-UHFFFAOYSA-N 264.350 1.979 30 40 CDEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccnc1 66309 YIUUFBGDANLMLH-LBPRGKRZSA-N 255.281 1.551 30 40 CDEB C=CCn1c(CCNC(=O)COC)nc2ccccc21 7343641 XEZJELVBDYMGHX-UHFFFAOYSA-N 273.336 1.527 30 40 CDEB N#Cc1cc(C(=O)Nc2nc(C3CCC3)n[nH]2)c[nH]1 97376656 CVONLLDSYICBPO-UHFFFAOYSA-N 256.269 1.524 30 40 CDEB C[C@@H](C#N)CN(C)S(=O)(=O)N1CCCC[C@H]1C 47952793 LAQBOCVWAVMWDY-WDEREUQCSA-N 259.375 1.197 30 40 CDEB Cc1ccc(OCCCC/N=C(/N)N2CCOCC2)cc1 97001282 XFKNYFXJTSCWKS-UHFFFAOYSA-N 291.395 1.801 30 40 CDEB CN(C)c1ccnc(C(=O)N[C@H](C#N)C(C)(C)C)c1 97104055 SMIMRUQUBBZTAJ-GFCCVEGCSA-N 260.341 1.816 30 40 CDEB C#CCOc1ccc(CCNC(=O)Nc2cn[nH]c2)cc1 58006199 QIZXYYCVYMZDMT-UHFFFAOYSA-N 284.319 1.786 30 40 CDEB C[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 48496846 MWWZPNKCBXEQNQ-KCJUWKMLSA-N 264.306 1.859 30 40 CDEB C#CCN/C(=N\C)N(C)CCOc1ccc(OC)cc1 95397521 MBFPIURTHDSTQK-UHFFFAOYSA-N 275.352 1.214 30 40 CDEB CN(CC(=O)NCC#N)[C@H]1CCCN(c2ccccc2)C1 96444954 SXOYMOLMULETGL-HNNXBMFYSA-N 286.379 1.227 30 40 CDEB Cc1nc(C)n(C[C@H]2CCCN2c2ncccc2C#N)n1 69451633 JMKUWJJADYXVAL-CQSZACIVSA-N 282.351 1.831 30 40 CDEB C[C@@H](Cn1cccn1)NCCOc1cccc(C#N)c1 69444038 VRAYDEOVSPOVNR-ZDUSSCGKSA-N 270.336 1.812 30 40 CDEB CN(CC#N)C(=O)CCC(=O)c1ccc(F)cc1F 69583660 JRNNHXZJVKESPQ-UHFFFAOYSA-N 266.247 1.910 30 40 CDEB N#Cc1ccccc1CN1CCC[C@@H]1C(=O)N1CCOCC1 71841843 VYUXTITTYSKWJV-MRXNPFEDSA-N 299.374 1.381 30 40 CDEB COC(=O)[C@H](c1cccc(C#N)c1)N1CCN(C)CC1 95429846 QXXKFVMTSUAONM-AWEZNQCLSA-N 273.336 1.020 30 40 CDEB N#CC1(NC(=O)c2ccc3nnnn3c2)CCCCCC1 95441843 OQYPPDQKSXKBOK-UHFFFAOYSA-N 284.323 1.471 30 40 CDEB C=C(Br)COc1c(CC(=O)O)cnn1C 72226177 ZSYUJEYXVTWOKP-UHFFFAOYSA-N 275.102 1.335 30 40 CDEB C=CCNC(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1 72242286 GJPZZVFFIZADHT-JSGCOSHPSA-N 276.311 1.647 30 40 CDEB CS(=O)(=O)C1(C#N)CCN(Cc2ccccc2)CC1 217927560 PWWYHURCQBTGLA-UHFFFAOYSA-N 278.377 1.589 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13C(=O)C=C(C)[C@H]23 85855800 BMKQABSFWXAOAI-BLSOKALJSA-N 260.289 1.551 30 40 CDEB biogenic C/N=C(/NCCCOC)Nc1ccc2c(c1)OCCO2 72642432 MJJPRHCWMOFQTJ-UHFFFAOYSA-N 279.340 1.482 30 40 CDEB N#Cc1cnc(Oc2cncc(C(N)=O)c2)c(Cl)c1 97047891 ZRZFXKYEBZCZKV-UHFFFAOYSA-N 274.667 1.893 30 40 CDEB COc1cccc(/C=C2\C(=O)ON=C2C)c1OCC#N 5002345 BGSLZQNCDUPCHX-FLIBITNWSA-N 272.260 1.914 30 40 CDEB NC(=S)N/N=C/CC(O)(C(F)(F)F)C(F)(F)F 16958407 VIQYDOCFAGVYKQ-JLZUIIAYSA-N 283.197 1.051 30 40 CDEB CC(=O)Nc1ccc(/C=N\NC(N)=S)c(C)c1 17146602 LAOKCELXLSPPOL-MLPAPPSSSA-N 250.327 1.121 30 40 CDEB N#Cc1ccccc1NC(=O)CSc1cccc[n+]1[O-] 3221729 KUXRHSFPOKBLSG-UHFFFAOYSA-N 285.328 1.922 30 40 CDEB N#Cc1ccc(C(=O)NCc2cccc(C(N)=O)c2)cc1 25333106 BAQOJGOGYHPQOF-UHFFFAOYSA-N 279.299 1.587 30 40 CDEB CN(C)CCCNC1=CC(=O)c2ccccc2C1=O 104181802 FDFBRWBTHXMNBM-UHFFFAOYSA-N 258.321 1.491 30 40 CDEB Cc1noc(CN2CCCN(c3ccc(C#N)cc3)CC2)n1 46085774 KUIHSDNXNXEHGU-UHFFFAOYSA-N 297.362 1.962 30 40 CDEB CC(=O)OCC(=O)Nc1cc(Cl)ccc1C#N 2657985 YHDHEQVYDYIVPW-UHFFFAOYSA-N 252.657 1.713 30 40 CDEB COc1ccc(-n2c(O)c(C#N)c(C)cc2=O)cc1 6189176 CSKBBJHCMFUAKJ-UHFFFAOYSA-N 256.261 1.732 30 40 CDEB C/N=C(\NC)NC[C@H]1CCN(CCc2ccccc2)C1 65434210 CYYUTJPYGPZCDA-OAHLLOKOSA-N 274.412 1.346 30 40 CDEB O=S(=O)(N/N=C1/C[C@H]2C=CC[C@@H]12)c1ccccc1 6340120 NQCQQIORBXGOER-WWLRXPFHSA-N 262.334 1.917 30 40 CDEB N#CCOC(=O)C1=NN(c2ccccc2)C(=O)CC1 4563284 PBRKEYOQYGPBNT-UHFFFAOYSA-N 257.249 1.236 30 40 CDEB COc1cc(/C(=N\O)[C@H](C)[N+](=O)[O-])cc2c1OCO2 15084112 DOMDLSYYTBDDEZ-VPDTZXFGSA-N 268.225 1.267 30 40 CDEB Cc1cc(N)n(/N=C/c2cc(C)c(O)c(C)c2)c(=O)c1 7902557 UFZVCLKWSWCNAF-CAOOACKPSA-N 271.320 1.944 30 40 CDEB CN(c1cccnn1)C1CCN(C(=O)C(C)(C)C#N)CC1 69815390 LQSIFUAGVFYUCP-UHFFFAOYSA-N 287.367 1.454 30 40 CDEB COCCN1CCN(Cc2ccc(C#N)cc2F)C[C@@H]1C 69973198 RVEFIGFZZDUHIR-ZDUSSCGKSA-N 291.370 1.850 30 40 CDEB N#C[C@@H](Cc1ccccc1)NC(=O)[C@@H](O)c1ccccc1 95450331 SXPAVUQQWUHHLM-CVEARBPZSA-N 280.327 1.971 30 40 CDEB CN1C(=O)CS[C@@H]1c1cn(Cc2ccc(C#N)cc2)nn1 216752145 AXNADLCFPXPDSC-CQSZACIVSA-N 299.359 1.402 30 40 CDEB C=CCO[C@H]1C[C@H]2CN(Cc3ccco3)CCN2C1 96054959 IJHRGMSNRSJXGD-ZFWWWQNUSA-N 262.353 1.741 30 40 CDEB N#Cc1ccc(NCC(=O)N2CCC(=O)C[C@H]2C2CC2)cc1 585140862 LWEYEJLYDALUSP-INIZCTEOSA-N 297.358 1.940 30 40 CDEB N#Cc1ccc(N2CCC(N3CCC[C@H]3CO)CC2)nc1 1776001287 JSAOMIVPIDDQNW-HNNXBMFYSA-N 286.379 1.379 30 40 CDEB C[C@@H](C#N)CNc1cnn(C)c(=O)c1Br 96449419 OQQQKKSJLZZTFJ-LURJTMIESA-N 271.118 1.114 30 40 CDEB CCCn1nnnc1/N=C(\O)c1ccccc1[N+](=O)[O-] 569455 ZDCIKZHOSNMGPH-UHFFFAOYSA-N 276.256 1.628 30 40 CDEB CCO/C(O)=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1 244536 QZYXJEYZQBVEGP-UHFFFAOYSA-N 274.254 1.234 30 40 CDEB CCOc1cc(/C=N\N=C(\N)S)ccc1OC 5236808 IGXKRJAUUHOOMU-QPEQYQDCSA-N 253.327 1.672 30 40 CDEB CCOC(=O)O/N=C(\N)c1cnc2ccccc2n1 16682969 GJJDWJCMNCEXAC-UHFFFAOYSA-N 260.253 1.423 30 40 CDEB C#CCn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O 4341809 PORDYWXNGZONMU-UHFFFAOYSA-N 285.694 1.264 30 40 CDEB C/C(O)=C1/C(=O)C(=O)N(CO)[C@@H]1c1ccccc1F 101152763 UPLGZSWQOJQNMN-ZJRUKIMVSA-N 265.240 1.060 30 40 CDEB C#CCNC(=O)c1ccc2c(=O)n(CC)c(S)nc2c1 102178033 ZZZMUTWRCKNTDJ-UHFFFAOYSA-N 287.344 1.068 30 40 CDEB N#Cc1ccncc1N1CCC(C(=O)N2CCCC2)CC1 94133242 UDTBMLOURGAEAN-UHFFFAOYSA-N 284.363 1.792 30 40 CDEB N#Cc1cc(F)c(NC[C@H](O)CN2CCCC2=O)c(F)c1 58225002 JPGCWLBXSRUYFW-JTQLQIEISA-N 295.289 1.232 30 40 CDEB CCOC(=O)C(=O)[C@H]1C(=O)C(OC)=CCC1(C)C 100078667 KELJRXJJYZZYTC-SECBINFHSA-N 254.282 1.264 30 40 CDEB CCc1ccc(C(=O)[C@@H](C#N)C(=O)N[C@H](C)COC)cc1 103502999 UPMUDCIKBGBFNI-BXUZGUMPSA-N 288.347 1.723 30 40 CDEB CCc1c(C(=O)N(C)CCC#N)cnn1-c1ccccn1 58379424 GCAUCYUTSVFJOQ-UHFFFAOYSA-N 283.335 1.815 30 40 CDEB Cc1ccc(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)s1 12885576 BITREXZRBWJWFI-AATRIKPKSA-N 290.344 1.350 30 40 CDEB C[C@H]1CN(C(=O)[C@@H](C)Oc2ccccc2C#N)CCO1 29781991 IKXNFUOTHQOURH-NWDGAFQWSA-N 274.320 1.573 30 40 CDEB COC(=O)c1ccc(/C=N/N2C(=O)CSC2=S)cc1 3529697 ISALZAJMQISURN-AWNIVKPZSA-N 294.357 1.667 30 40 CDEB N#CC1(NC(=O)CSc2n[nH]c(N)n2)CCCCCC1 13017427 WEFACFJHOPVESK-UHFFFAOYSA-N 294.384 1.212 30 40 CDEB CCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1 4370197 IVHBYKOBJAUNNO-RIYZIHGNSA-N 273.296 1.318 30 40 CDEB C#CCC(C)(C)OC[C@H](O)CN1CCC[C@@H](C)C1 28295239 OXEJFWJPBRYXHA-ZIAGYGMSSA-N 253.386 1.898 30 40 CDEB CC(C)COCCCNS(=O)(=O)c1ccc(C#N)cc1 15364529 PWEDHBJAHLSSNT-UHFFFAOYSA-N 296.392 1.899 30 40 CDEB CC(C)=C1SC(N2CCN(CCC#N)CC2)=NC1=O 19893026 SRMRMXJRYZVSLO-UHFFFAOYSA-N 278.381 1.441 30 40 CDEB C#CCOc1ccc(CCNC(=O)Cn2cccn2)cc1 71849957 NMNCOQRZQWCLPJ-UHFFFAOYSA-N 283.331 1.254 30 40 CDEB C/N=C(/N)N1CC[C@H]2[C@H](CCCN2Cc2ccccc2)C1 195546264 GYEFNYZBPWBODD-CVEARBPZSA-N 286.423 1.917 30 40 CDEB N#Cc1ccc(OC2CN(C(=O)Cc3cccnc3)C2)cc1 130373715 NQEPJKLAVLXHPV-UHFFFAOYSA-N 293.326 1.786 30 40 CDEB CC/N=C(/NCc1ccccn1)N[C@H]1C[C@H]2CC[C@@H]1O2 195546229 UYMRSGOUGOJWLI-RDBSUJKOSA-N 274.368 1.457 30 40 CDEB C=CCCS(=O)(=O)Nc1c(F)cccc1CO 95447105 BQMJCKROESYKSG-UHFFFAOYSA-N 259.302 1.636 30 40 CDEB C=CCN(CCO)c1ncc([N+](=O)[O-])cc1Cl 78428814 WCXAKVQPHQIBHT-UHFFFAOYSA-N 257.677 1.628 30 40 CDEB Cc1nc(/N=C(\N)Nc2ccccc2)[nH]c(=O)c1CCC#N 13634039 VKKBYVJUTWAAOJ-UHFFFAOYSA-N 296.334 1.593 30 40 CDEB C/C(=N/NC1=NC(=O)C[C@H](C(=O)O)S1)c1ccccc1 167965 MWRAGBLQCRBEBH-IIBSKXHVSA-N 291.332 1.473 30 40 CDEB N#CCCCN1CCN(C(=O)c2cccc(F)c2)CC1 32928730 VWUZJXSIODALML-UHFFFAOYSA-N 275.327 1.887 30 40 CDEB CCCC/N=C(\NCCOC)N(C)Cc1cnn(C)c1 78813563 WERYITQUKKJZNB-UHFFFAOYSA-N 281.404 1.244 30 40 CDEB CC[C@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3167740 GKISVBNAVMBNKO-DZGCQCFKSA-N 261.321 1.242 30 40 CDEB N/C(=N\C1CC1)NCC1(N2CCSCC2)CCCC1 58340962 WCGILZVJZSSEMG-UHFFFAOYSA-N 282.457 1.415 30 40 CDEB C=CCO[C@@H](C)C(=O)NCCOc1ccc(F)cc1 58406358 LMCJSPJJHAYXQJ-NSHDSACASA-N 267.300 1.912 30 40 CDEB C[C@H](CC#N)NC(=O)c1ccc2c(=O)[nH]c(S)nc2c1 65565341 SCBUOBUHZJWFCO-SSDOTTSWSA-N 288.332 1.244 30 40 CDEB CC[C@@H](C#N)NC(=O)[C@H](C)NC(=O)c1cccs1 69377460 LVPQDROEJYIEGI-IUCAKERBSA-N 265.338 1.285 30 40 CDEB N#Cc1ccccc1CN1CCCS(=O)(=O)CC1 71893654 QMLUAFOYNYBLKE-UHFFFAOYSA-N 264.350 1.179 30 40 CDEB O=C1CCCC2=C1[C@H](c1ccc(O)cc1)n1nnnc1N2 18195968 WREIYDHEAUQCEZ-ZDUSSCGKSA-N 283.291 1.401 30 40 CDEB COC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)C[C@@H](C)O1 95965857 HQGPFQBKOZUTJC-QMTHXVAHSA-N 292.310 1.460 30 40 CDEB COC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1 218068993 QMQSEHIODDQHAI-IHRRRGAJSA-N 295.360 1.362 30 40 CDEB C=CCNC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O 222933896 NCUWDXBOPUJBOW-UHFFFAOYSA-N 296.392 1.059 30 40 CDEB N#Cc1cccc(C(=O)N2CCN(C[C@H]3CCOC3)CC2)c1 96454788 BWWOSSBYDBEIKF-OAHLLOKOSA-N 299.374 1.353 30 40 CDEB COCCCOc1ccc(C(=O)N(C)[C@@H](C)CC#N)cn1 78420338 QJLPSYKKCVORPC-LBPRGKRZSA-N 291.351 1.871 30 40 CDEB C=CCN(C)C(=O)N[C@H]1CCCC[C@@H]1C(=O)NC 155530808 DQXIYBXUTVFUKQ-QWRGUYRKSA-N 253.346 1.119 30 40 CDEB C=CCN1CC2=C(C1=O)[C@H](c1cccc(C)c1)NC(=O)N2 12346126 JPQZLSAAKGMGFI-AWEZNQCLSA-N 283.331 1.631 30 40 CDEB CN(CCC#N)C(=O)COC(=O)c1cc(Cl)c[nH]1 21998946 HLDHDEOPNMGMRD-UHFFFAOYSA-N 269.688 1.197 30 40 CDEB C#CCOCNC(=S)Nc1ccc(NC(C)=O)cc1 3156490 FMUNZKXUVSTGIN-UHFFFAOYSA-N 277.349 1.539 30 40 CDEB C=CCn1c([C@@H]2CCS(=O)(=O)C2)n[nH]c1=S 4218419 WNAUSXGJJVMFHZ-SSDOTTSWSA-N 259.356 1.029 30 40 CDEB Cc1cc(-c2nnc(S)n2/N=C/c2cccn2C)[nH]n1 9244013 ZATOIXFFPXTBAF-NTUHNPAUSA-N 287.352 1.486 30 40 CDEB CC(C)Oc1ccc(/C=N/NC(N)=S)c(O)c1 108295600 FQRPTMMWWYHOMB-AWNIVKPZSA-N 253.327 1.347 30 40 CDEB Oc1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1 8829678 CXEHDZAFQYXADW-AZZDOICSSA-N 279.365 1.369 30 40 CDEB C[C@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 100173637 FPUULHKIPZJLDQ-BQGCOEIASA-N 294.310 1.781 30 40 CDEB C#CCNC(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12897160 FIWNOONLLUAFDN-CYBMUJFWSA-N 285.347 1.680 30 40 CDEB COc1ccc([C@H](C#N)NC(=O)[C@@H]2CCOC2)c(OC)c1 71847789 BCPAVDBBYORJCC-MFKMUULPSA-N 290.319 1.421 30 40 CDEB CCOC(=O)C1=C(OCC#N)[C@@H]2C=C(C)C=C[C@@H]2N=C1 4107062 KFXKFHKVIHXPRW-YPMHNXCESA-N 272.304 1.929 30 40 CDEB N#Cc1cccnc1NC[C@H]1CCN(CCn2cccn2)C1 65514420 CMZXECKNOWPRAQ-CQSZACIVSA-N 296.378 1.584 30 40 CDEB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC#N)C1=O 6610825 NQUHJKNRIZBJDE-LBPRGKRZSA-N 265.219 1.255 30 40 CDEB NS(=O)(=O)c1ccc(N/N=C/c2ccccc2O)cc1 6626033 UEFFGJRLSQGTLX-OQLLNIDSSA-N 291.332 1.486 30 40 CDEB COc1ccc(/C=C/c2n[nH]c(=O)c(C#N)c2C)cc1O 7324809 BXHKZUMFGGGYJH-HWKANZROSA-N 283.287 1.835 30 40 CDEB Cc1noc(N)c1C(=O)OCc1ccccc1C#N 16327179 QQHPTLMRTBFWLH-UHFFFAOYSA-N 257.249 1.794 30 40 CDEB Cc1nn(C)c(C)c1/C=N/NC(=S)NC[C@H]1CCCO1 8285305 SULJTBPUVXHQGA-OXFWXOROSA-N 295.412 1.014 30 40 CDEB COC(=O)[C@H]1CCCN1CCCOc1ccc(C#N)cc1 95397228 KPDFUXNDKNDCIG-OAHLLOKOSA-N 288.347 1.965 30 40 CDEB Cc1cccc2c(N3CC[C@@H](C(N)=O)C3)c(C#N)cnc12 84230227 ZGLYCHNOQHCZGG-LLVKDONJSA-N 280.331 1.727 30 40 CDEB C=CCNC(=O)c1cn(C)c2ccc(F)cc2c1=O 22236139 ZAFDJHRMIHRZMC-UHFFFAOYSA-N 260.268 1.593 30 40 CDEB COc1cc(C#N)c(Br)c(C#N)c1O 218295268 ZOJFZWPABDJWFA-UHFFFAOYSA-N 253.055 1.907 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(=O)O 218350318 OAEXGJZQVNPESP-JBLDHEPKSA-N 299.735 1.445 30 40 CDEB COC(=O)c1cccc2[nH]cc(C[C@H](C#N)C(N)=O)c12 49546039 CXSRBKIKAWVMEE-MRVPVSSYSA-N 271.276 1.122 30 40 CDEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)N(C)C)C2 96039709 ZVKCFHUTQZIGER-ZFWWWQNUSA-N 282.384 1.742 30 40 CDEB Cn1cc([C@](C)(O)CNc2ccc(C#N)cc2F)cn1 96421039 KQTLAJUXFJCHGM-CQSZACIVSA-N 274.299 1.750 30 40 CDEB Cc1ccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)c(C)c1 256045750 AUYLVCYRVBXXAG-UHFFFAOYSA-N 296.378 1.508 30 40 CDEB CC(=O)/N=C1C(=N\Nc2ccc(Cl)cc2)/C(=O)NN/1C 5829649 QSDXQHDBPQFGOR-XXOHBWMJSA-N 293.714 1.030 30 40 CDEB O=C(C[N+](=O)[O-])c1ncn(Cc2ccccc2)c1[N+](=O)[O-] 100028138 NCGPOUCWHOHOER-UHFFFAOYSA-N 290.235 1.299 30 40 CDEB C=CCNC(=S)NNC(=S)Nc1ccc(OC)cc1 7521135 QKFYRKULNGFFSM-UHFFFAOYSA-N 296.421 1.547 30 40 CDEB CC(=O)C1=C(C)N/C(=N/[N+](=O)[O-])N[C@H]1c1ccccc1 108044095 MLJUMKCKSDCXLE-LBPRGKRZSA-N 274.280 1.331 30 40 CDEB C=CCNC(=O)C[C@@H](CC(=O)O)c1ccc(OC)cc1 57573880 GWZIKVYHGYUQOT-LBPRGKRZSA-N 277.320 1.946 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(F)c(Br)c1 173990398 LAJOTRABKVZDKO-ZETCQYMHSA-N 299.099 1.657 30 40 CDEB COc1ccccc1N1CCN(C(=O)CC#N)CC1 3886794 PKMKVXDYKKWNJW-UHFFFAOYSA-N 259.309 1.257 30 40 CDEB O=C(O)C[C@H]1S/C(=N/N=C/c2ccccc2)NC1=O 4610887 QIJOLPVMRAPYPX-MRACZJACSA-N 277.305 1.083 30 40 CDEB C#CCOC(=O)[C@H]1CSCN1C(=O)/C(C)=C/CC 96035665 WKPFBAMUXUVODT-CDCCAWJDSA-N 267.350 1.421 30 40 CDEB COC[C@@H](C)N1CCN(c2ccc(C#N)cn2)CC1 69899878 LXZBQHHHOZIKOA-GFCCVEGCSA-N 260.341 1.110 30 40 CDEB N#Cc1ccc(S(=O)(=O)Nc2nccn3ccnc23)cc1 95466356 FMJBEEXRFOUQLS-UHFFFAOYSA-N 299.315 1.402 30 40 CDEB CC[C@H](C)N/C(=N/CCc1cccnc1)NCCOC 76091079 SSFYTMALMHAYSO-ZDUSSCGKSA-N 278.400 1.604 30 40 CDEB COC(=O)[C@H]1[C@@H](O)CCCN1Cc1ccc(F)cc1C#N 189608749 CPYRVTHSBVZOMX-UONOGXRCSA-N 292.310 1.196 30 40 CDEB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)O)cc1 218246049 AZPGEQBGEKJDGS-MDZLAQPJSA-N 279.317 1.100 30 40 CDEB O=C(NCC#CCN1CCOCC1)Nc1ccc(F)cc1 75164900 QUMINTZDQMIJIJ-UHFFFAOYSA-N 291.326 1.283 30 40 CDEB N#Cc1cccc(SCC(=O)N2CCOCC2)c1 89780776 RZLZOOXHTGOBCW-UHFFFAOYSA-N 262.334 1.509 30 40 CDEB COc1ccc(/C=N\N2C(=O)CSC2=S)cc1O 149603073 DWQNXUJRVJRITG-XGICHPGQSA-N 282.346 1.595 30 40 CDEB C=CCNC(=O)[C@@H]1CC(=O)N(c2cnn(CC(C)C)c2)C1 96192210 NELNIOWGDGHLMQ-GFCCVEGCSA-N 290.367 1.194 30 40 CDEB CC(C)(CNc1ccc(C#N)cn1)N1CCS(=O)CC1 96418722 YLQHSNKLVORZMQ-UHFFFAOYSA-N 292.408 1.208 30 40 CDEB CN(C)C(=NCCNc1ccc([N+](=O)[O-])cc1)N(C)C 97212316 NJUKGVHMIARQHV-UHFFFAOYSA-N 279.344 1.486 30 40 CDEB COC(=O)CN(CC#N)Cc1nc2ccc(F)cc2o1 96466214 AVCXNACYMQYPMJ-UHFFFAOYSA-N 277.255 1.465 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C(=O)O)cc1 242495334 GBHQJIHZKYEXJH-MBNYWOFBSA-N 293.344 1.354 30 40 CDEB CCN(CC)S(=O)(=O)c1ccc(CC#N)nc1 47843867 ZRTGBIBXYZQPTE-UHFFFAOYSA-N 253.327 1.178 30 40 CDEB in-vitro N#Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1 12945583 RYCCWQSKRWBHCP-UHFFFAOYSA-N 259.309 1.983 30 40 CDEB C=CCNc1nc(=O)c(Cc2ccc(OC)cc2)n[nH]1 5154549 XXKRSGWWFHCHLE-UHFFFAOYSA-N 272.308 1.362 30 40 CDEB Cc1cccc(-n2ncc3c(=O)n(CC#N)cnc32)c1C 4479227 IWMINRMSEQFLPZ-UHFFFAOYSA-N 279.303 1.723 30 40 CDEB C=CCNC(=O)NC(=O)CN1CCC[C@@H]1c1ccsc1 40528260 NFYJIHKUZILOOH-GFCCVEGCSA-N 293.392 1.897 30 40 CDEB CCOC(=O)c1ccc(C#N)c(S[C@@H](C)C(N)=O)n1 32899299 XPMZVMYNALYYEH-ZETCQYMHSA-N 279.321 1.096 30 40 CDEB N#C[C@@H]1CN(C(=O)NC2CC2)CCN1Cc1ccccc1 78813159 PMGGCMLLURIRKJ-OAHLLOKOSA-N 284.363 1.568 30 40 CDEB C=C(C)CN(CC)C(=O)CN[C@H](C(=O)OC)C(C)C 43442451 GDHJWOHHVJLMSY-ZDUSSCGKSA-N 270.373 1.198 30 40 CDEB C#CCc1c(O)ccn(Cc2ccc3c(c2)OCO3)c1=O 5799035 YQXZAYRBFVHRKT-UHFFFAOYSA-N 283.283 1.507 30 40 CDEB CC(C)N(CCC#N)C(=O)c1cccc(-n2cnnn2)c1 69568931 JPZJHEQCIBKKCS-UHFFFAOYSA-N 284.323 1.427 30 40 CDEB Cc1cc(CSc2ncccc2C(=O)NCC#N)no1 71850346 SGNMAFGPPUEPHT-UHFFFAOYSA-N 288.332 1.924 30 40 CDEB COC(=O)c1ccc(S(=O)(=O)N(CCC#N)C2CC2)o1 69707841 JPZHZBYMOPXCJE-UHFFFAOYSA-N 298.320 1.133 30 40 CDEB COCC/N=C(\S)N/N=C(\C)c1ccccc1OC 8690581 MURGSSWNLQMXQQ-XNTDXEJSSA-N 281.381 1.941 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(C#N)CO 218338233 FOVKLPXDQKYJKZ-MJBXVCDLSA-N 279.361 1.398 30 40 CDEB N#Cc1ccc(Cn2cc([C@@H]3OCCS3)nn2)cc1 216750289 BAAFCAWQPPISRF-CYBMUJFWSA-N 272.333 1.960 30 40 CDEB N#Cc1ccccc1Cn1cc([C@@H]2OCCS2)nn1 216750071 QXUYRXARHLFEOP-CYBMUJFWSA-N 272.333 1.960 30 40 CDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2ccoc2)C1 225801417 LEKWFGIFQUQBKI-LLVKDONJSA-N 284.275 1.235 30 40 CDEB CNC(=O)[C@@H](C#N)Cc1c[nH]c2c(OC)cccc12 49545620 CKDDTKDBIRSPQJ-SECBINFHSA-N 257.293 1.605 30 40 CDEB C[C@@H](C#N)CNS(=O)(=O)Cc1ccc(Cl)nc1 96451076 SFJMASALEUDCBQ-QMMMGPOBSA-N 273.745 1.314 30 40 CDEB C=CCO[C@@H]1CN(c2nnc(C)s2)[C@@H]2CCCO[C@H]12 96042370 YOYMVKGFGRXBLX-UTUOFQBUSA-N 281.381 1.785 30 40 CDEB CCO[C@@H]1C[C@@H](O)C12CCN(c1nccnc1C#N)CC2 95400801 SDSLURZFHZAAQP-CHWSQXEVSA-N 288.351 1.105 30 40 CDEB COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C#N)cc1 5305653 XLJCGFDHAWVCSF-LBPRGKRZSA-N 271.276 1.359 30 40 CDEB COc1ccc(O)c(/C=N/Nc2nc(C)cc(=O)[nH]2)c1 15356855 FKKKQXHYAYABST-VGOFMYFVSA-N 274.280 1.239 30 40 CDEB O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C1/CCCCO1 17377288 MPMXWKMDXNZCIR-QXMHVHEDSA-N 284.293 1.883 30 40 CDEB COCCNC(=S)N/N=C(\C)c1cccc(N)c1 6299812 ZFANYQZXQWWAIU-OQLLNIDSSA-N 266.370 1.103 30 40 CDEB CC[C@](C)(C#N)NC(=O)[C@H]1COc2ccccc2O1 40358280 IIBOFTFDEWIZSU-TZMCWYRMSA-N 260.293 1.635 30 40 CDEB N#Cc1ncn(Cc2ccc(C(=O)N3CCCC3)cc2)n1 21914592 UQTQWYCWOLKNGD-UHFFFAOYSA-N 281.319 1.434 30 40 CDEB N#CC1(C#N)[C@H](c2ccccc2)CC(=O)C[C@]1(C#N)C(N)=O 503690 DJSMBYKYFPNECP-ZFWWWQNUSA-N 292.298 1.162 30 40 CDEB COC(=O)/C=C1/SC(N/N=C/c2ccccc2)=NC1=O 522742 ZMJOWBVJCSXFIQ-XFUBVATKSA-N 289.316 1.296 30 40 CDEB C(=N/n1nnnc1Nc1ccccc1)\c1ccco1 2843096 WUDBCEHCSVCUIR-UKTHLTGXSA-N 254.253 1.892 30 40 CDEB CN1OC(C#N)(C#N)C(C#N)(C#N)[C@H]1c1ccccc1 1697874 WIGIDUPQAQIQPW-GFCCVEGCSA-N 263.260 1.424 30 40 CDEB C=CCOc1cc(C(=O)OC)cc(C(=O)OC)c1 34571320 RSLUFPUYQPGPNC-UHFFFAOYSA-N 250.250 1.825 30 40 CDEB C[C@H]1CC[C@H]2O[C@@]23C(=O)[C@H]2O[C@@H]2[C@@H](C(C)(C)O)[C@]13C 104229610 ABWLHKNFYCKRCX-PBHLYLFMSA-N 266.337 1.297 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC[C@@H]1CCCN1C 58166208 ABZAWUJQHDEPIS-OCCSQVGLSA-N 287.363 1.536 30 40 CDEB CCOC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 3455824 CPHUVBPOPXKVMC-UHFFFAOYSA-N 287.319 1.473 30 40 CDEB CCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC(F)(F)F 65608765 MLGQCSPUCPNNDG-NSHDSACASA-N 279.306 1.925 30 40 CDEB CC(=O)Nc1cccc(/C(C)=N/NC(N)=S)c1 5505421 ZARMHKNYUCZRSD-VGOFMYFVSA-N 250.327 1.202 30 40 CDEB CS/C(=N\C#N)N1CCN(c2ccccn2)CC1 15986928 SWMIZPSQIGXZEF-QINSGFPZSA-N 261.354 1.404 30 40 CDEB N#Cc1ccccc1CN1CCN(C(=O)[C@@H]2CCCO2)CC1 16379124 IJTTWOSPZIXYIV-INIZCTEOSA-N 299.374 1.381 30 40 CDEB C=C(C)CSc1nnc([C@H]2CCS(=O)(=O)C2)n1C 8262533 CBZUFWPOHUMGMX-VIFPVBQESA-N 287.410 1.385 30 40 CDEB C=C[C@@H](C)[C@H](NC(=O)c1ccn2cncc2c1)C(=O)OC 95459601 DFEPIHCNORDRDP-MFKMUULPSA-N 287.319 1.428 30 40 CDEB Cn1cc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)cn1 130793462 WMCKJWRHZTVQPO-UHFFFAOYSA-N 282.303 1.195 30 40 CDEB COc1ccc(-c2ccnc3c(C#N)cnn23)c(O)c1 95480003 SJCUKJFQPCRXJL-UHFFFAOYSA-N 266.260 1.982 30 40 CDEB CCc1nn(C)cc1C/N=C(/NC)NCc1ccco1 92848768 DECUISMOFRNXKW-UHFFFAOYSA-N 275.356 1.441 30 40 CDEB CCc1nc(CC/N=C(/N)N2CCOCC2)sc1C 252478070 ACDAIKOPOBSWRF-UHFFFAOYSA-N 282.413 1.203 30 40 CDEB C#Cc1cccc(NC(=O)CNC(=O)NC2CC2)c1 48646961 OMJICZWLJGWWRD-UHFFFAOYSA-N 257.293 1.068 30 40 CDEB CCCC/N=C(\O)Cn1c(=O)[nH]c2ccccc2c1=O 2951916 LQGRHTLKYVNKML-UHFFFAOYSA-N 275.308 1.446 30 40 CDEB CC(=O)C1=C(O)C(=O)N([C@@H](C)C(=O)O)[C@@H]1c1ccccc1 20112661 PVIOMRJMVNJYNK-QPUJVOFHSA-N 289.287 1.444 30 40 CDEB biogenic CC(=O)C(=Cc1ccc(S(C)(=O)=O)cc1)C(C)=O 6844 CAWYWWPWSAMGBV-UHFFFAOYSA-N 266.318 1.652 30 40 CDEB in-man COC(=O)N1c2ccccc2N(C(=O)OC)C1C#N 1611450 XTKJLNMUCXSSFX-UHFFFAOYSA-N 261.237 1.695 30 40 CDEB C#CCNC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 22761293 HEMZEOZUSMZZLA-AWEZNQCLSA-N 292.338 1.942 30 40 CDEB NC(N)=N/N=C(/c1ccc(Br)cc1)C1CC1 6535093 DACJIJPUTKUVDP-XNTDXEJSSA-N 281.157 1.837 30 40 CDEB C=CCNC(=S)NCCc1ccc(OC)cc1 3285577 SKLZLATXZZNTLG-UHFFFAOYSA-N 250.367 1.888 30 40 CDEB C=CCc1cc(C(=O)N[C@@H](C)CCO)cc(OC)c1OC 84637383 OCGVIQVYMYDNEI-NSHDSACASA-N 293.363 1.933 30 40 CDEB N#Cc1ccc(Cn2c(-c3cnccn3)noc2=O)cc1 58306752 ZJXSFNDWMSTOSW-UHFFFAOYSA-N 279.259 1.213 30 40 CDEB O=C(C[n+]1ccccc1)c1ccc2c(c1)OCCO2 3378207 PZMLZBNWYLAXQO-UHFFFAOYSA-N 256.281 1.628 30 40 CDEB CCC/C(=N\OCC)[C@@H]1C(=O)CC[C@H](C(=O)OC)C1=O 103542058 UJBBPEOBBWTTJS-ORXOHMEUSA-N 283.324 1.516 30 40 CDEB O=C(N[C@H](Cc1ccccc1)C(=O)NO)C1CCCCC1 11639166 WZZKMVQVOHJROQ-CQSZACIVSA-N 290.363 1.800 30 40 CDEB CCOc1ccccc1C(=O)O/N=C(\N)c1cccnc1 6951332 BQWIXKRICXYFSV-UHFFFAOYSA-N 285.303 1.958 30 40 CDEB C/N=C(\NCCCOC)NCCN1CCCCCC1 69631647 MQFQKNMXRXZGJN-UHFFFAOYSA-N 270.421 1.064 30 40 CDEB N#CCCCSc1nnnn1C[C@H]1CCCO1 70703826 AHFALGHMPBLEOU-SECBINFHSA-N 253.331 1.248 30 40 CDEB CC(C)N(CC/N=C(\N)N1CCCCC1)C1CC1 97001385 HCGGOSDVKQJXSZ-UHFFFAOYSA-N 252.406 1.660 30 40 CDEB C#CCOc1cccc(COC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])c1 72270462 MWZUDNNDWVVXOP-CHWSQXEVSA-N 275.260 1.407 30 40 CDEB N#Cc1ccc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)cc1 84383821 UFONSZRYJMURHT-HZPDHXFCSA-N 299.374 1.229 30 40 CDEB Cc1ccc(S(=O)(=O)NN=C2CCOCC2)cc1 144542313 WZRSKHRTTAZWRX-UHFFFAOYSA-N 268.338 1.440 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)C#N)cc1 218438095 QQFSZSFNKUUEIF-MGPQQGTHSA-N 278.377 1.371 30 40 CDEB C=C(C)CN1CCC(NC(=O)NC[C@H]2CCCO2)CC1 78602719 BFPVRQIPPCYSAN-CQSZACIVSA-N 281.400 1.505 30 40 CDEB CCCc1c(N)cc(C#N)n1CC(=O)N1CCCCC1 225857999 YUKURBPIAKCIOL-UHFFFAOYSA-N 274.368 1.907 30 40 CDEB CNC(=O)[C@@H](C#N)Cc1c[nH]c2ccc(OC)cc12 49548989 VBUYMPHJZWQCAA-SECBINFHSA-N 257.293 1.605 30 40 CDEB COc1ncnc2c1CN(Cc1cccc(C#N)c1)CC2 97202195 YKYURVUQXLLVFJ-UHFFFAOYSA-N 280.331 1.915 30 40 CDEB C=CCO[C@H]1CO[C@@]2(CCCN(C(=O)c3ccno3)C2)C1 96223584 NVBRCDUZUJDOIM-DOMZBBRYSA-N 292.335 1.641 30 40 CDEB CC[C@@H](/C(=N/O)c1ccc(OC)cc1)S(C)(=O)=O 96524585 DTTMXCVBRXDORZ-UMAGAQSHSA-N 271.338 1.697 30 40 CDEB COc1nc(OC)c(B2OC(C)(C)C(C)(C)O2)cc1C 642814798 XRJXSDPFHHNZEF-UHFFFAOYSA-N 279.145 1.706 30 40 CDEB N#Cc1cccc(N2CCO[C@H](COCC3CC3)C2)n1 390834265 VKFOFWWVDYCBTH-AWEZNQCLSA-N 273.336 1.585 30 40 CDEB Cn1cc(N2CCC[C@H](Nc3ccc(C#N)cn3)C2)cn1 98013788 CLHMNMOSGFVVII-ZDUSSCGKSA-N 282.351 1.768 30 40 CDEB N#CCN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 3531923 NYJBQUSLKXEWSL-AWEZNQCLSA-N 255.277 1.294 30 40 CDEB Cc1nnc(NC[C@H](C(C)C)N(C)C)c(C#N)c1C 32769925 PLBXQPYTLRPWPS-CYBMUJFWSA-N 261.373 1.963 30 40 CDEB COC(=O)c1cc(C(=O)Nc2ccc(C#N)cc2)nn1C 4770286 JEOGVXJROPPVCK-UHFFFAOYSA-N 284.275 1.331 30 40 CDEB CCCN1C(=O)[C@](O)(C/C(C)=N\O)c2ccccc21 100509569 LHOARXIRVQWPPJ-QTNMRXCUSA-N 262.309 1.871 30 40 CDEB C=CCNC(=O)CSc1nccc(OCCC)n1 2790136 LWLLNYRZKSCCQH-UHFFFAOYSA-N 267.354 1.660 30 40 CDEB C=C(C)CNC(=S)NCc1ccc2c(c1)OCO2 6262223 ISKRSSYQVLWOAV-UHFFFAOYSA-N 264.350 1.956 30 40 CDEB CN(C)/C=C/C(=O)c1ccc(N2CCN(C)CC2)cc1 3016072 QIFZNYMETCIZKN-CMDGGOBGSA-N 273.380 1.696 30 40 CDEB COC(=O)[C@@H](C#N)C(=O)c1cccc(Br)c1 103599896 YGMYESQOQRRUFN-VIFPVBQESA-N 282.093 1.945 30 40 CDEB COc1ccc(NC(=O)[C@@H]2CCCN2CC#N)cc1 48342441 LAYBYUVLXRCGSV-ZDUSSCGKSA-N 259.309 1.622 30 40 CDEB N#CCN(CC(=O)NCCc1cccs1)C1CC1 63516219 BXMAAPCRHQOMRG-UHFFFAOYSA-N 263.366 1.395 30 40 CDEB CC[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C[C@@H](C)O 72279694 KVVWCYSAOGVUPS-PBHICJAKSA-N 287.407 1.835 30 40 CDEB COc1ccnc(N/N=C(\C)c2ccc3c(c2)CC(=O)N3)n1 98054895 ARKCPBULSZPSSR-DJKKODMXSA-N 297.318 1.816 30 40 CDEB N#Cc1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)c1 22238842 LITMHEOCSZNWFX-OAHLLOKOSA-N 294.310 1.984 30 40 CDEB C#C[C@@](C)(CC)OC[C@@H](O)CN1CCC[C@H](C)C1 35354136 HHHCNLPFZRQVIP-KKUMJFAQSA-N 253.386 1.898 30 40 CDEB COC(=O)[C@H]1C[C@H]1C(=O)N[C@]1(C#N)CCC[C@H](C)C1 96408479 ZPOVTACKNBFZPJ-BBGACYKPSA-N 264.325 1.384 30 40 CDEB CCOC(=O)/C(C#N)=N/Nc1ccc2nc(C)[nH]c2c1 352450 MHCXYMRGERNQSP-LDADJPATSA-N 271.280 1.726 30 40 CDEB CCOc1ccccc1OCCOS(C)(=O)=O 34525472 FKLQNFXTDRYXEV-UHFFFAOYSA-N 260.311 1.440 30 40 CDEB in-vitro O=C1CSC(=S)N1/N=C\c1ccc2c(c1)OCO2 5048284 NOORMCBEKFPBBR-QCDXTXTGSA-N 280.330 1.610 30 40 CDEB O=C(/C=C/N1CCC2(CC1)OCCO2)C(F)(F)F 5517278 BOZIOYZXXDNBGS-DAFODLJHSA-N 265.231 1.470 30 40 CDEB C[C@H]1CC(=O)N(CCOc2cccc(C#N)c2)C1=O 102603622 AJBFDDHMMLOGGP-JTQLQIEISA-N 258.277 1.332 30 40 CDEB C=CCO[C@H]1C[C@@H]2CN(C(=O)C3(F)CCC3)CCN2C1 1565550048 NMZHYQYLFYADBT-OLZOCXBDSA-N 282.359 1.366 30 40 CDEB N#Cc1cccc(S(=O)(=O)N2CCSCC2)c1 20257363 XZPMUBWEGPGBIW-UHFFFAOYSA-N 268.363 1.296 30 40 CDEB Oc1oc(-c2ccccc2)nc1/C=N/c1nc[nH]n1 6864617 JUAZNAYGEGEBOA-AWNIVKPZSA-N 255.237 1.916 30 40 CDEB Cc1ccc(S(=O)(=O)CCC#N)cc1[N+](=O)[O-] 3159360 RUCIJSVZLWLREA-UHFFFAOYSA-N 254.267 1.591 30 40 CDEB C#CCN(Cc1ccc(C)cc1)c1ccc2nnnn2n1 57993108 JAWPMWAOGCCJCP-UHFFFAOYSA-N 278.319 1.468 30 40 CDEB CS(=O)(=O)OCCCC(F)(F)C(F)(F)F 2540402 MFRVGMDZPRZPDM-UHFFFAOYSA-N 256.192 1.940 30 40 CDEB CCCCSc1nc2nc(C)c(C#N)c(N)n2n1 22126673 RINVZMVZZUIJQQ-UHFFFAOYSA-N 262.342 1.779 30 40 CDEB COc1cc(/C=N/n2cnnc2)cc(OC)c1OC(C)=O 4193471 SUUITDCUBJCDOO-OMCISZLKSA-N 290.279 1.103 30 40 CDEB C=CCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 20493466 CCQADTFBROXONY-UHFFFAOYSA-N 256.283 1.200 30 40 CDEB Cn1cc(/C=C2/CC/C(=C\c3cnn(C)c3)C2=O)cn1 6828147 UWLUQURHVFLEMQ-FUJGBLOQSA-N 268.320 1.984 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)c1cccnc1OCCOC 69369654 MKAGUKXAKPEQCX-LBPRGKRZSA-N 291.351 1.729 30 40 CDEB Cc1nnc([C@H](C)N2CCN(c3ncccc3C#N)CC2)o1 69416756 RCBNLUAGYMCGKC-NSHDSACASA-N 298.350 1.528 30 40 CDEB C[C@H](Cn1cccn1)NC(=O)[C@@H](C)Oc1ccc(C#N)cc1 24807935 VSZXFEMAIRJAHA-CHWSQXEVSA-N 298.346 1.727 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)C1(C#N)C#N 218317246 DMSOOTCJXPLFTR-QWRGUYRKSA-N 280.736 1.884 30 40 CDEB Cc1ccc(CC(=O)N(CCC#N)CCC#N)cc1O 195552693 QAOKDBUTJMGCQG-UHFFFAOYSA-N 271.320 1.899 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)COC 225657126 PPLHRBSQRBWXEU-MELADBBJSA-N 297.351 1.883 30 40 CDEB COCCn1cc(Br)c(=O)c(C#N)c1 96510536 GIDKPUQKFQDDLV-UHFFFAOYSA-N 257.087 1.129 30 40 CDEB CC[C@H]1CN(c2cccc(F)c2C#N)CCN1C[C@H](C)O 106906086 BFKZWUOXQAXKDO-STQMWFEESA-N 291.370 1.979 30 40 CDEB C=CCCS(=O)(=O)N[C@@H](CN)C1CCCCC1 195544542 HOYKGOJDCBPMQG-LBPRGKRZSA-N 260.403 1.390 30 40 CDEB N/C(=N/Cc1cccc(-c2ccccn2)c1)N1CCOCC1 160789063 YKHHFKFAPUAEDY-UHFFFAOYSA-N 296.374 1.896 30 40 CDEB CC1(C)C[C@@H](O)C2=C(O1)C(=O)c1c(O)cccc1C2=O 33832921 KGIQEUTUJPXAKQ-SECBINFHSA-N 274.272 1.585 30 40 CDEB biogenic,in-vitro CC(C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 13017576 BFAYBFXHXCLTQQ-UHFFFAOYSA-N 271.364 1.858 30 40 CDEB CC1(C)CN(C(=O)COc2ccccc2C#N)CCO1 27644623 CCCLHZDEHZESLS-UHFFFAOYSA-N 274.320 1.574 30 40 CDEB N#CCn1ccn(-c2ccc(Cl)cc2)c(=O)c1=O 22723453 WNKIRBXUKKUPPA-UHFFFAOYSA-N 261.668 1.176 30 40 CDEB C=CCn1ccn(-c2ccc(Cl)cc2)c(=O)c1=O 4570050 DFBNHAFWCKKSEH-UHFFFAOYSA-N 262.696 1.839 30 40 CDEB N#CCN(CC#N)C(=O)/C=C/c1ccc2c(c1)OCO2 1456488 WCTLRRHONKIFEW-DUXPYHPUSA-N 269.260 1.304 30 40 CDEB N#Cc1ccc(N2CCC[C@@H]2C(=O)NC2CC2)nc1 25570535 YPMHZNYWZPOZLR-GFCCVEGCSA-N 256.309 1.201 30 40 CDEB O=c1c2ccccc2nc(O)n1N=Cc1ccncc1 409342178 AIXIJKKIOXRNRO-UHFFFAOYSA-N 266.260 1.379 30 40 CDEB N#Cc1cccnc1NC[C@@H]1CCN([C@@H]2CCOC2=O)C1 65512489 QDSQFKNJNLQWHT-WCQYABFASA-N 286.335 1.003 30 40 CDEB COCC/N=C(\S)N/N=C(\C)c1cccc([N+](=O)[O-])c1 8692123 KNRNUVDMBBDPTI-NTEUORMPSA-N 296.352 1.841 30 40 CDEB C#CC[C@H](OC(=O)c1cnn(C)c1)c1ccccn1 71905042 PSMWPLOYMYFECW-ZDUSSCGKSA-N 255.277 1.737 30 40 CDEB C=C(Br)CN(C1CC1)[C@H](C)C(=O)OC 71910292 NVEHREAWHRYEHT-MRVPVSSYSA-N 262.147 1.921 30 40 CDEB CC#CCN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1 97144536 BYDILLMHDUKEKV-UHFFFAOYSA-N 274.345 1.735 30 40 CDEB Cc1cc(NC(=O)CO/N=C/c2cccs2)n(C)n1 72314408 BBHCHPWMVBYWDF-NTUHNPAUSA-N 278.337 1.779 30 40 CDEB N#CCCN(CCN1CCOCC1)C1CC(C(F)F)C1 95945452 CZDIUJOYOMOVAZ-UHFFFAOYSA-N 287.354 1.578 30 40 CDEB CCCN(CC#N)CN1C(=O)c2ccccc2C1=O 49480077 SPTCIOBMHIGUBH-UHFFFAOYSA-N 257.293 1.476 30 40 CDEB CCC1(NC(=O)CNC(=O)c2ccc(C#N)cc2)CCC1 97163146 XIIPTGHTZJXISK-UHFFFAOYSA-N 285.347 1.737 30 40 CDEB CCOC(=O)[C@@H](C#N)C(=N)[C@H]1C(=O)O[C@H]2CCCC[C@H]21 5575223 NSIFGZRFYPOALF-RCWTZXSCSA-N 278.308 1.441 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C\c2c(C)noc2C)cc1 5411874 NYCAAIJLTNDKJL-ZSOIEALJSA-N 293.348 1.912 30 40 CDEB C#CCNC(=O)[C@H](C)Nc1ccc2c(c1)CCC(=O)N2 27020752 XGBVDNCMQPRERF-JTQLQIEISA-N 271.320 1.121 30 40 CDEB N#Cc1ccnc(N2CCC[C@@H](NC(=O)C3CC3)C2)c1 2086875415 FZEVRCCZZXWGKL-CYBMUJFWSA-N 270.336 1.448 30 40 CDEB C#CCOc1ccc(C(=O)N[C@H]2CCC[C@H]2C(N)=O)cc1 78947113 WSMPMECDHVDXMN-KGLIPLIRSA-N 286.331 1.082 30 40 CDEB CCOc1ccc(/C=N\N=C(/S)NC)cc1OC 12412028 QXAAVLGXRSIZPM-ZSOIEALJSA-N 267.354 1.933 30 40 CDEB N#Cc1c(-c2ccc(Br)cc2)[nH]c(=O)[nH]c1=O 3149069 UPJWZYDFNBUWJB-UHFFFAOYSA-N 292.092 1.364 30 40 CDEB O=C(O)c1ccccc1-c1ccc(/C=N/Nc2nnn[nH]2)o1 6528909 HLDRLDKHFUYDSA-VGOFMYFVSA-N 298.262 1.604 30 40 CDEB C=CCNS(=O)(=O)c1ccc(OCC)c(OCC)c1 8041728 LUSVUSHVPPYUGD-UHFFFAOYSA-N 285.365 1.948 30 40 CDEB C[C@@H](C/N=C(\N)N1CCC[C@H](C)C1)CN1CCCC1=O 72272534 VPIVGPKMSFCTMH-STQMWFEESA-N 280.416 1.292 30 40 CDEB C[C@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1ccc(C#N)cc1 56017245 GDDSHZSRYMFGKT-PSZCTONISA-N 297.358 1.684 30 40 CDEB Cn1nnnc1SCC(=O)c1ccc(C#N)cc1 3221636 SNHNYMXTDGSGGI-UHFFFAOYSA-N 259.294 1.057 30 40 CDEB O=S1(=O)CC[C@H](/N=C/c2ccc(Br)o2)C1 11913842 SCVTYSOKQFKKBR-AUEGDVLESA-N 292.154 1.648 30 40 CDEB C[C@H](C/C(O)=N/S(=O)(=O)N1CCCC1)C1CC1 49135654 ANQUDRVDKXZIIF-SECBINFHSA-N 260.359 1.720 30 40 CDEB COc1ccc(-n2nc(C(=O)O)c(C)c(C#N)c2=O)cc1 3905120 IBXLCCZQJPZGBC-UHFFFAOYSA-N 285.259 1.119 30 40 CDEB CO/N=C/Nc1nc2nccc(-c3ccncc3)n2n1 4041425 HFNKKDBZLALPJG-UHFFFAOYSA-N 269.268 1.188 30 40 CDEB Cc1cc(NC(=O)CC#N)n(-c2nc3ccccc3[nH]2)n1 4865073 SEIYTSURTBOSPO-UHFFFAOYSA-N 280.291 1.909 30 40 CDEB CN(C(=O)COc1cccc([N+](=O)[O-])c1)C1(C#N)CCC1 67683223 RHXWFRCHECCJCA-UHFFFAOYSA-N 289.291 1.878 30 40 CDEB CCN(CC)CC(=O)N[C@@H](C#N)c1ccc(F)cc1F 68416194 PRTBJSCKOYVIGG-ZDUSSCGKSA-N 281.306 1.987 30 40 CDEB C#CCOc1ccc(C(=O)OCc2nonc2C)cc1 95405002 ZJISCTIKLWJTED-UHFFFAOYSA-N 272.260 1.747 30 40 CDEB CC/N=C(/NCCC(=O)NC1CCCC1)NC1CC1 75583396 YGLFFTBFOOPKKX-UHFFFAOYSA-N 266.389 1.153 30 40 CDEB CCOC(=O)C(=NNc1cccc(C)c1)C(=O)OCC 34133410 BLUGUFORYSMYLQ-UHFFFAOYSA-N 278.308 1.889 30 40 CDEB C=CCC[C@H](O)CN1CCC[C@@H]1[C@@H](O)C(F)(F)F 195539825 GUPZGKPEHQJPOC-HBNTYKKESA-N 267.291 1.701 30 40 CDEB Cc1cccc(CS(=O)(=O)N(C)[C@@]2(C#N)CCOC2)c1 97095815 XEQAMQIDCWCSCM-CQSZACIVSA-N 294.376 1.439 30 40 CDEB N#CCCN1CCC[C@H](C(=O)Nc2nccs2)C1 49750149 DITBEMRDBAZQEY-JTQLQIEISA-N 264.354 1.707 30 40 CDEB O=S(=O)(NCC#CCN1CCCC1)c1ccccc1F 75164715 AMMVVAVEZPONKO-UHFFFAOYSA-N 296.367 1.203 30 40 CDEB N#Cc1nccnc1N[C@@H]1c2ccccc2C[C@@H]1O 72082218 UWQHYZFRAQLFQE-QWHCGFSZSA-N 252.277 1.418 30 40 CDEB CCOC(=O)/C(C#N)=N\Nc1ccc(OCC)cc1 13633680 NDPUBUUSOWVRRL-VBKFSLOCSA-N 261.281 1.940 30 40 CDEB CN(C)C(=S)N/N=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C 16578214 ZJWYZMXPINIIGH-LBCBGVEUSA-N 267.398 1.804 30 40 CDEB C[C@H](c1cccs1)N(C)CC(=O)NCCC#N 27555323 PDPDQSRLNRNUAH-SNVBAGLBSA-N 251.355 1.771 30 40 CDEB N#Cc1cccc(/C=C/C(=O)NC[C@@H]2CCCO2)c1 32641803 QISXUNHQOGBOGH-UZYOAWRESA-N 256.305 1.867 30 40 CDEB CC(=O)C1=C(O)C(=O)N[C@@H]1c1ccccc1Cl 276762 WGDSNJCYWWYCNW-SNVBAGLBSA-N 251.669 1.912 30 40 CDEB C#CCOc1ccc2c(c1)[n+]([O-])c1ccccc1[n+]2[O-] 3843481 XTVVAOWRUFCGLL-UHFFFAOYSA-N 266.256 1.272 30 40 CDEB C=CC/N=C(\NC#N)SCC(=O)NC(C)(C)C 2340571 ZMGIJVBDLFNEFA-UHFFFAOYSA-N 254.359 1.247 30 40 CDEB CCN(/N=C/c1ccccc1C)c1cc(=O)n(C)c(=O)[nH]1 4703190 WSGSEMZYGUTILG-MHWRWJLKSA-N 286.335 1.242 30 40 CDEB N#Cc1ccccc1OCC(=O)OCC(=O)c1ccc[nH]1 6790581 IZBSSTWRUFNROD-UHFFFAOYSA-N 284.271 1.691 30 40 CDEB CN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)C1(C#N)CCC1 95377682 PZOSCHQYSWOXLP-CYBMUJFWSA-N 284.315 1.673 30 40 CDEB C[C@H](Cn1cccn1)NCCOc1cccc(C#N)c1 69444041 VRAYDEOVSPOVNR-CYBMUJFWSA-N 270.336 1.812 30 40 CDEB C[C@H](O)CN1CCN(Cc2ccc(F)cc2C#N)CC1 69950592 NIANZHQVKPDUET-LBPRGKRZSA-N 277.343 1.196 30 40 CDEB Cc1ccn(CCOc2cccc(C#N)c2)c(=O)c1C#N 97375700 OIFKQFVBXIOLCD-UHFFFAOYSA-N 279.299 1.979 30 40 CDEB C#CCN(Cc1ccc(C)cc1)C(=O)C1(C(=O)OC)CC1 95944582 JUVINJWARZIPCZ-UHFFFAOYSA-N 285.343 1.910 30 40 CDEB CC(=O)N1CCCN(C(=O)Nc2cccc(C#N)c2)CC1 89930549 JFPRMBXXEXENGH-UHFFFAOYSA-N 286.335 1.644 30 40 CDEB CCCN(C)S(=O)(=O)/N=C(\O)C[C@H]1C=CCC1 89955531 GZZOAHRFSLMLOZ-JTQLQIEISA-N 260.359 1.886 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 218451550 WKSJFMPALQZIIK-MGPQQGTHSA-N 277.345 1.468 30 40 CDEB CC(C)(COS(C)(=O)=O)NC(=O)OC(C)(C)C 82016624 UOXOJYBBCUVRHC-UHFFFAOYSA-N 267.347 1.266 30 40 CDEB C[C@H]1C[C@@H](c2cccnc2)N(C(=O)Cn2cnc(C#N)n2)C1 331599670 VFBRNBUNFUFKAO-AAEUAGOBSA-N 296.334 1.154 30 40 CDEB CCS(=O)(=O)c1sc(N)c(C#N)c1C1CC1 96532212 DLTJVSUTAUJFBP-UHFFFAOYSA-N 256.352 1.873 30 40 CDEB C[C@@H](C#N)CN(C)C(=O)CN(C)c1ccc(C#N)cn1 49424592 WUGDGEFJQZBZBT-NSHDSACASA-N 271.324 1.008 30 40 CDEB N#Cc1ccc(S(=O)(=O)CCn2ccnc2)cc1 81512398 SJWBZKYVHNRPHC-UHFFFAOYSA-N 261.306 1.229 30 40 CDEB Cc1ccnc(NS(=O)(=O)c2ccc(CC#N)cc2)n1 96502832 BJHOFZJTFGMYBT-UHFFFAOYSA-N 288.332 1.652 30 40 CDEB N/C(=N\O)c1ccc(NC(=O)c2ccccn2)cc1 16989562 XLMTZWJXNVLBOK-UHFFFAOYSA-N 256.265 1.428 30 40 CDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)CC2CC2)C1 225802151 JDZKCTKPINMNML-LLVKDONJSA-N 272.308 1.128 30 40 CDEB COc1cc(CNC(=O)COc2ccc(C#N)cc2)ccn1 40049480 VCHZQWQFZFGBCT-UHFFFAOYSA-N 297.314 1.657 30 40 CDEB Cc1ncsc1C(=O)NC1CCN(CCC#N)CC1 51100476 QCQQYJCKIWPEOK-UHFFFAOYSA-N 278.381 1.559 30 40 CDEB O=C1CCCC(=O)C1/C=N/OCc1nnsc1Cl 100918813 QPUQKEFIOOWJST-UUILKARUSA-N 287.728 1.632 30 40 CDEB N#C[C@@H](C(=O)NC1CC1)C(=O)c1ccn(-c2ccccc2)n1 102389312 GANZOUBOUCYFDN-CYBMUJFWSA-N 294.314 1.473 30 40 CDEB CS(=O)(=O)N(CCC#N)c1ccc(C=O)cc1 1625371 KNUOZBGPBBRXAG-UHFFFAOYSA-N 252.295 1.179 30 40 CDEB N#CC1(C#N)[C@@H]2CCCC[C@]23OC[C@@]1(C#N)C(=N)O3 4808245 UNPBKPAANJMRCG-TVYUQYBPSA-N 256.265 1.454 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@H](C)C1CC1 105952623 HKDZIZYVXJVPQT-RISCZKNCSA-N 251.374 1.771 30 40 CDEB CN(C[C@@H](C#N)CCC#N)C[C@@H]1CCCN1c1cccnn1 106844063 UUJZQEKVODXYSN-CABCVRRESA-N 298.394 1.821 30 40 CDEB Cc1ccc(S(=O)(=O)OC[C@@H]2CCOCO2)cc1 62152083 IRHAEPPTDCGPEP-NSHDSACASA-N 272.322 1.463 30 40 CDEB in-vitro Cc1nnc(N2CCN(c3ccccn3)CC2)c(C#N)c1C 44711253 USSFHLSDMSBTPP-UHFFFAOYSA-N 294.362 1.687 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(C)cc3)[C@]12C#N 101342190 JNHCIKVGMVQAGZ-SNPRPXQTSA-N 296.330 1.430 30 40 CDEB C#CCNC(=O)CSc1nc(C2CC2)nc(C)c1C#N 12985434 HJDQVPYLOVPELT-UHFFFAOYSA-N 286.360 1.376 30 40 CDEB N#Cc1ccc(NC[C@@H](CO)Cc2ccco2)nc1 13005496 ILVSKRRAEVKJSQ-LBPRGKRZSA-N 257.293 1.809 30 40 CDEB C=CCNC(=O)[C@@H](C)N1CCCN(c2nccs2)CC1 49126339 QKZASBGZJWLWBJ-GFCCVEGCSA-N 294.424 1.346 30 40 CDEB COc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1 4173232 MXXJCHJSKDPNKY-NGYBGAFCSA-N 268.280 1.808 30 40 CDEB C=CCNc1nc(C(=O)OCC(=O)N[C@@H](C)CC)cs1 5040226 GUDNDPITPNTMRL-VIFPVBQESA-N 297.380 1.813 30 40 CDEB N#C[C@@H](OC(=O)c1cccc2cn[nH]c12)[C@@H]1CCOC1 96013305 WKIOHDDIQMTXQI-ZYHUDNBSSA-N 271.276 1.648 30 40 CDEB C#CCn1cc(/C=C2/NC(=O)N(C)C2=O)c2ccccc21 409188164 BNMLLMCWKHTGFW-UKTHLTGXSA-N 279.299 1.797 30 40 CDEB N#Cc1cccc(CN2CCC[C@@H]2Cn2cncn2)c1 69601292 NCAGVVHWZTZGPP-OAHLLOKOSA-N 267.336 1.814 30 40 CDEB N#Cc1ccc(N2CC(OCC(F)F)C2)c([N+](=O)[O-])c1 95409158 BRIJOCKULPZTSY-UHFFFAOYSA-N 283.234 1.937 30 40 CDEB COC(=O)C1=C(C)N/C(=C/c2cccc([N+](=O)[O-])c2)C1=O 408724303 AHEZMJQNSBYEEL-YRNVUSSQSA-N 288.259 1.555 30 40 CDEB N#CCn1c(=O)nc2n1C(=O)N(c1ccc(Cl)cc1)C2 36365684 WTUVTYRCBLFCIC-UHFFFAOYSA-N 289.682 1.210 30 40 CDEB N#Cc1ccc(C(=O)N[C@H]2CC(=O)N(C3CC3)C2)cc1 75161439 XLNMDUOMDVNQJS-LBPRGKRZSA-N 269.304 1.051 30 40 CDEB COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(Cl)cc1C#N 188609937 VBYBRTHICIJBOH-STQMWFEESA-N 294.738 1.320 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)C1(C#N)C#N 218316983 DMSOOTCJXPLFTR-GHMZBOCLSA-N 280.736 1.884 30 40 CDEB N#Cc1ccc(C(=O)N[C@H]2CCc3[nH]c(=O)ccc3C2)cc1 96086833 GDGQRXPYXGYWBL-AWEZNQCLSA-N 293.326 1.534 30 40 CDEB C=CCN1CCN([C@H]2CCOC2)Cc2cccnc21 248023052 VHZAUOSICMQUDM-AWEZNQCLSA-N 259.353 1.679 30 40 CDEB CNC(=O)[C@@H]1CCCN(c2ccc(C#N)cc2[N+](=O)[O-])C1 71894531 OABYYFMLGLJCCH-LLVKDONJSA-N 288.307 1.429 30 40 CDEB CCOC(=O)/C(=N/Nc1ccccc1F)C(=O)C#N 1554503456 KWHQENGCPLQBSN-LFIBNONCSA-N 263.228 1.249 30 40 CDEB C#CC[C@@H](OC(=O)c1cc(C(N)=O)cn1C)C(C)(C)C 156297740 HTMJXRUQAORLPP-GFCCVEGCSA-N 276.336 1.719 30 40 CDEB N#CCn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O 4341821 HTVIKGMMGFTAEC-UHFFFAOYSA-N 286.682 1.154 30 40 CDEB CC(=O)NC1=C(Cl)C(=O)c2ncccc2C1=O 1736942 CJZWOIOOUCIALF-UHFFFAOYSA-N 250.641 1.047 30 40 CDEB Cc1ocnc1C(=O)[C@H](C#N)C(=O)NC1CCCCC1 105756737 YDPNJWXXNLCQTD-NSHDSACASA-N 275.308 1.754 30 40 CDEB CN1CC[C@H](C/N=C(\N)N2CCOCC2)c2ccccc21 170907668 ZDTDZYGJXPPPLM-CYBMUJFWSA-N 288.395 1.257 30 40 CDEB C=CCNC(=O)c1cn(Cc2ccc(F)cc2)nn1 67264092 BJLILGAONPPFGJ-UHFFFAOYSA-N 260.272 1.381 30 40 CDEB C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)[C@@H]1CCCO1 28326972 HJNKRYQVIOWRFO-GWCFXTLKSA-N 280.349 1.404 30 40 CDEB C#Cc1cccc(NC(=O)CNC(=O)NCC2CC2)c1 49339875 YZUGDMXIPVZPGQ-UHFFFAOYSA-N 271.320 1.316 30 40 CDEB Cc1cc(=O)nc(/N=C(\N)N2C[C@H](C)C[C@@H](C)C2)[nH]1 20344131 GNZMVRUSFAZOCX-RKDXNWHRSA-N 263.345 1.002 30 40 CDEB C=CCOCC(CO)(COCC=C)COCC=C 4529000 FYRWKWGEFZTOQI-UHFFFAOYSA-N 256.342 1.573 30 40 CDEB C=C(Br)CNC(=O)[C@H](C)S(=O)(=O)C(C)C 68933761 WZZLEPACADBHPK-QMMMGPOBSA-N 298.202 1.223 30 40 CDEB C=CCNC(=O)CN1CCC[C@@H](N2CCCCC2)C1 69558350 RIYWFAMWULNDNU-CQSZACIVSA-N 265.401 1.239 30 40 CDEB CCOC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218407571 GRZGBTZSNHDTCU-MELADBBJSA-N 297.351 1.883 30 40 CDEB C=C[C@H](C)NC(=O)N1CCC[C@@H](C2(C)OCCO2)C1 96502257 HLLRHZXUDPTKPG-NWDGAFQWSA-N 268.357 1.746 30 40 CDEB CCN(CC)c1nn(-c2ccc([N+](=O)[O-])cc2)nc1C#N 256046985 JLRDWTOOWSQTGP-UHFFFAOYSA-N 286.295 1.893 30 40 CDEB O=C(NCC#Cc1cccc(F)c1)[C@@H]1CCCOC1 252488526 IUEZPMNBDHHZRP-CYBMUJFWSA-N 261.296 1.720 30 40 CDEB C#CCNc1c(C(C)=O)nnn1-c1ccc(OC)cc1 72373530 BFXOEVUKWXITBE-UHFFFAOYSA-N 270.292 1.524 30 40 CDEB C#CCN(CC(=O)N1CCCC1)Cc1cccc(C)n1 76144219 AGNKZZYMFWKYEA-UHFFFAOYSA-N 271.364 1.448 30 40 CDEB N#CCNC(=O)CN1CCCCCc2ccccc21 98015972 FXRVRHJIBVYFMR-UHFFFAOYSA-N 257.337 1.859 30 40 CDEB N#CCc1nc2ccccc2n1CN1CCOCC1 13234034 AIUMCAOPWZSPDW-UHFFFAOYSA-N 256.309 1.392 30 40 CDEB CCOC(=O)/C(=C\NC(N)=S)C(=O)c1ccccc1 17222323 TYNRKQGSNJMDIX-NTMALXAHSA-N 278.333 1.150 30 40 CDEB N#Cc1cnc(N2CCC3(CC2)OCCO3)c(Cl)c1 263807170 SGWLEGPQCSYGNR-UHFFFAOYSA-N 279.727 1.950 30 40 CDEB C=C1[C@H]2CN(CCO)C[C@H]3[C@H]2[C@@H]([C@@H](C)CO)CC[C@@]13C 2332243319 CPTXZWXLHQIWMP-FQCSCLOTSA-N 279.424 1.757 30 40 CDEB C=CCNC(=O)[C@@H](C)Nc1cccc(NS(C)(=O)=O)c1 32771625 DOPPFXMGEVXGTM-SNVBAGLBSA-N 297.380 1.161 30 40 CDEB C#CCOc1cccc(NS(=O)(=O)N(C)C(C)C)c1 78988775 BLNZFZGXGYXFOY-UHFFFAOYSA-N 282.365 1.696 30 40 CDEB Cn1cc(C[C@@H]2CCN(C[C@H](C#N)CCC#N)C2)cn1 78988354 HQQGKUGFXBWPEJ-KBPBESRZSA-N 271.368 1.728 30 40 CDEB C#CCN1CCN(C/C(O)=N/c2cccc(F)c2)CC1 22785827 XHJCYDILPKRADJ-UHFFFAOYSA-N 275.327 1.665 30 40 CDEB CC/N=C(/NC)NCc1cc(OC)ccc1OC(F)F 97021935 JASGFNSOKLAWOF-UHFFFAOYSA-N 287.310 1.982 30 40 CDEB C/N=C(\N)NC[C@H]1CCN(c2ccccc2OC)C1 58245869 ISCDDBGROTWBTB-LLVKDONJSA-N 262.357 1.056 30 40 CDEB C=CCNC(=O)NC(=O)CSCc1cccc(OC)c1 58246249 NJOAUTBXKCTBSI-UHFFFAOYSA-N 294.376 1.940 30 40 CDEB COCCNC(=O)Cn1cc(C#N)c2ccccc21 2175470 DOFYQBWATFBSKM-UHFFFAOYSA-N 257.293 1.276 30 40 CDEB CC[C@H](C#N)S(=O)(=O)NCc1ccccc1F 72297333 QMMOUBKOCCGWIS-SNVBAGLBSA-N 256.302 1.547 30 40 CDEB COC(=O)C1(C(=O)N(CC#N)Cc2ccccc2)CC1 97146507 GSVLYXBJMSPOJB-UHFFFAOYSA-N 272.304 1.492 30 40 CDEB Cc1n[nH]c(N/N=C/c2cccc(Cl)c2)nc1=O 15015599 OXSBQJLRKZEFDD-AWNIVKPZSA-N 263.688 1.573 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(/C=C/C(C)=O)O[C@@H]3C[C@H]12 96269585 NGAVJIMZMAIVPV-ODTBHIJQSA-N 262.305 1.797 30 40 CDEB biogenic,in-vitro C#CCN1CCN(C(=O)/C=C/c2cccc(C#N)c2)CC1 71903996 MXDDOXOCLBLIRO-VOTSOKGWSA-N 279.343 1.349 30 40 CDEB C#CCN1CCN(Cc2nc([C@@H](C)SCC)no2)CC1 95975838 DHMKIAFGICHKQC-GFCCVEGCSA-N 294.424 1.635 30 40 CDEB Cc1ccc(C)c(NC(=O)Cn2nc(C)c(C#N)c2N)c1 89618705 NBDQQCJDPIRRKV-UHFFFAOYSA-N 283.335 1.901 30 40 CDEB CC1=C2C(=CO[C@H](C)[C@H]2C)C(=O)[C@@H](C(=O)O)C1=O 78097724 WGHFZLWVTJTRML-LIGPWKHUSA-N 250.250 1.094 30 40 CDEB in-vitro CC[C@@H](C)CS(=O)(=O)/N=C(\O)CCc1cnn(C)c1 79029165 ATWXYHMOAWVCSN-SNVBAGLBSA-N 287.385 1.685 30 40 CDEB CC(C)CCN1C(=O)/C(=N/NC(=N)N)c2ccccc21 40163992 SYKBEXFBUSLBDN-SFQUDFHCSA-N 273.340 1.266 30 40 CDEB Cc1cc(C)c(C#N)c(N2CCN(C(=O)C3CC3)CC2)n1 30636365 QDDREGAFOOWSDX-UHFFFAOYSA-N 284.363 1.629 30 40 CDEB N#Cc1cccc(C(=O)NCCCOC[C@@H]2CCCO2)c1 55146970 LLPWKFKVMAYHJW-HNNXBMFYSA-N 288.347 1.874 30 40 CDEB C=CC/N=C(\N)Nc1cc(OC)c(OC)c(OC)c1 72948721 WIZCUBQXTMOHHE-UHFFFAOYSA-N 265.313 1.625 30 40 CDEB NC(=S)N/N=C/c1cc(Br)ccc1F 6453089 ZDOMKLPRWOACET-UUILKARUSA-N 276.134 1.755 30 40 CDEB COC(=O)/C=C1\S/C(=N\c2ccccc2)N(N)C1=O 13841688 ANHPGVZJXSGIEZ-IXRMMZTMSA-N 277.305 1.180 30 40 CDEB Cc1ccc(-c2c(C#N)c(N)nc3nc(O)[nH]c(=O)c23)cc1 14001434 KCEDQTGAMWKUSB-UHFFFAOYSA-N 293.286 1.453 30 40 CDEB COc1cc(/C=N/O)ccc1OCC(=O)N1CCCC1 226364139 LWWNMHNKUGTWDQ-OQLLNIDSSA-N 278.308 1.505 30 40 CDEB C=CCN[C@H](CC(=O)Nc1ccc(C)cc1C)C(=O)O 4280117 YEOHGPJGASBRIV-CYBMUJFWSA-N 276.336 1.861 30 40 CDEB C=C1[C@H]2[C@H](O)[C@H]3[C@@H](C(C)(C)O)CC[C@@]1(C)[C@@H]3[C@H]2O 2332243438 ZAMMUPBTBWXWKL-XYLRHAONSA-N 252.354 1.327 30 40 CDEB CSC1(CNc2nccnc2C#N)CCOCC1 78412487 RZKNVTKOEWYXRX-UHFFFAOYSA-N 264.354 1.672 30 40 CDEB S=C(N/N=C/c1ccccn1)Nc1ccccn1 6549067 WAMAMGLRPFVEBR-OQLLNIDSSA-N 257.322 1.797 30 40 CDEB C/N=C(\S)N/N=C(\C)c1cccc([N+](=O)[O-])c1 8692194 SVPMMHSHOCIKRZ-KPKJPENVSA-N 252.299 1.824 30 40 CDEB N#Cc1ccc(Sc2nc3ncccn3n2)nc1 58018238 WPKSSODNLIWEFX-UHFFFAOYSA-N 254.278 1.542 30 40 CDEB CN1C(=O)CS/C1=N\c1ccc(C(=O)O)cc1 100264158 CNLOWWANPPCFLQ-QXMHVHEDSA-N 250.279 1.578 30 40 CDEB CCN(CC(=O)N(C)C)Cc1cn2ccccc2c1C#N 36395362 YRINQCNQUUGNIR-UHFFFAOYSA-N 284.363 1.721 30 40 CDEB CN1NC(=N)/C(=N\Nc2ccccc2Cl)C1=N 4477418 HPOMPTWZOCXHHS-GBVPVGIZSA-N 250.693 1.512 30 40 CDEB CCOc1cc(/C=N/NC(=S)NC(C)C)ccc1O 6537493 FLTDIYMZLDGYOI-RIYZIHGNSA-N 281.381 1.997 30 40 CDEB C=CCNC(=O)CN1c2ccccc2[C@@H](C(N)=O)C[C@H]1C 71811767 FGORUHWTHXZMEV-YPMHNXCESA-N 287.363 1.156 30 40 CDEB CCCCCNC(=O)CSc1ncc(C#N)c(N)n1 7695702 WJSDTVJRMODWGI-UHFFFAOYSA-N 279.369 1.329 30 40 CDEB CCCN(Cc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 71927988 HXGHIWFRWMLWCW-OAHLLOKOSA-N 292.404 1.957 30 40 CDEB O=C(NCC#Cc1ccccc1)N[C@H]1CCCC[C@H]1O 69707930 ZLPAYPMWMGHDTQ-LSDHHAIUSA-N 272.348 1.641 30 40 CDEB CC(C)n1nc2c(cc1=O)CN(c1ncccc1C#N)CC2 76063905 PTAJGZDXXULVPT-UHFFFAOYSA-N 295.346 1.654 30 40 CDEB N#CCN1CCN(c2nc(C(F)(F)F)ccc2C#N)CC1 72286174 ZBGSVQNRGCGKQQ-UHFFFAOYSA-N 295.268 1.618 30 40 CDEB COc1ccc(NC(=O)Nc2ccn(CCC#N)n2)cn1 75140809 SUSQBFUXRWKITJ-UHFFFAOYSA-N 286.295 1.844 30 40 CDEB C[C@@H](C#N)CNS(=O)(=O)c1cc(F)ccc1Cl 80628954 WDTSINMAXVJUHD-ZETCQYMHSA-N 276.720 1.917 30 40 CDEB N#CCC[C@@H](C#N)CN1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1 96421822 JGQSPSCSSXDSNY-FZKCQIBNSA-N 272.396 1.846 30 40 CDEB CC[C@@H](/C(=N/O)c1ccc(N)cc1)S(C)(=O)=O 96524559 AFWNEEVJVOYSFA-GYXQTMOZSA-N 256.327 1.270 30 40 CDEB CN(CCC#N)C(=O)COc1cc(Cl)ccc1C(N)=O 49462381 VCGVAPMYAZHONZ-UHFFFAOYSA-N 295.726 1.190 30 40 CDEB C=CCC[C@@H](O)CN1CCC(CNC(C)=O)CC1 95966189 WHBAZPBUSNHJPO-CQSZACIVSA-N 254.374 1.162 30 40 CDEB CCn1c(=C(C#N)C#N)s/c(=C\c2ccc(C)cc2)c1=O 96851396 HXAWHLABVCVXTB-ZSOIEALJSA-N 295.367 1.265 30 40 CDEB N#CCC[C@@H](C#N)CN1CCC(n2ccnc2)CC1 84613322 JHUZFSHFMZEQGI-ZDUSSCGKSA-N 257.341 1.964 30 40 CDEB CCOC(=O)[C@@H](C#N)[C@@H]1C(=O)N(C)c2ccccc21 41156366 KMYZEJMZUPMXPJ-CMPLNLGQSA-N 258.277 1.449 30 40 CDEB in-vitro C[C@H](C[S@](C)=O)N(C)Cc1cc(C#N)ccc1F 97109150 UVJRRNIYVFHHJI-MLCYQJTMSA-N 268.357 1.896 30 40 CDEB COc1ccc(C(=O)O/N=C2\CCCc3nonc32)cc1 52799 QWCFDEKAWOHARH-RVDMUPIBSA-N 287.275 1.976 30 40 CDEB CCO[C@@H]1C[C@H](/N=C(\N)NC2CC2)C12CCCC2 97011877 RNQVFBKDLIMTGG-NWDGAFQWSA-N 251.374 1.791 30 40 CDEB COc1ccc(OC)c([C@@H]2NC(=O)C(O)=C2C(C)=O)c1 4453230 GBDBHUXQUFADAY-LBPRGKRZSA-N 277.276 1.276 30 40 CDEB C=CCSc1nnc(C(C)(C)n2cncn2)n1C 3128116 DKVGOHJCLVMRGW-UHFFFAOYSA-N 264.358 1.468 30 40 CDEB COc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1O 1295349 MOYKPURJZYBBOL-AWNIVKPZSA-N 292.320 1.206 30 40 CDEB C=CCNC(=O)[C@H](C#N)C(=O)c1cc(F)c(F)c(F)c1 102766115 UGTLHUWANSWINY-MRVPVSSYSA-N 282.221 1.729 30 40 CDEB CC(C)N1C[C@H](Nc2ccc([N+](=O)[O-])cc2C#N)CC1=O 60362922 UHGICWRHBCNHBA-LLVKDONJSA-N 288.307 1.888 30 40 CDEB CCN1C(=O)[C@H](C#N)C2(CCCCCC2)[C@@H](C#N)C1=O 2601380 VDTXZRGMEYRVSU-RYUDHWBXSA-N 273.336 1.995 30 40 CDEB C[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 48496849 MWWZPNKCBXEQNQ-KWQFWETISA-N 264.306 1.859 30 40 CDEB Cc1noc([C@@H](C)N2CCN(c3ncccc3C#N)CC2)n1 65624959 LCYAXCHBXQPDGW-LLVKDONJSA-N 298.350 1.528 30 40 CDEB O=C(O/N=C1/CCCCCN1)c1ccc([N+](=O)[O-])o1 5446764 QVBNOOZEZOVTGL-UHFFFAOYSA-N 267.241 1.822 30 40 CDEB CC1(C)CC(=O)C([C@@H](CC(=O)O)C(=O)O)=C(O)C1 4816154 AYLCMDOUMNVYJS-ZCFIWIBFSA-N 256.254 1.363 30 40 CDEB CCc1nc2n(n1)C[C@H](NCc1ccc(C#N)cc1F)CC2 69739113 POYWTKWGHPMZKY-CYBMUJFWSA-N 299.353 1.956 30 40 CDEB CC[C@@H](C#N)OC(=O)c1cccc(-n2cnnn2)c1 84710661 OLIDLJWTFAPOAJ-NSHDSACASA-N 257.253 1.121 30 40 CDEB CC(C)(C)[C@@H](O)CN1CCN(C[C@H](C#N)CCC#N)CC1 69925228 HNNFUFMFAXDCMR-GJZGRUSLSA-N 292.427 1.455 30 40 CDEB C/N=C(/NCc1ccc(Cn2ccnc2)cc1)NC1CC1 89597920 TTXQOHCNHGSWKK-UHFFFAOYSA-N 283.379 1.759 30 40 CDEB C=CCN1CCCN(C(=O)c2nnsc2C)CC1 72252629 QDKXEGSSCFEIBV-UHFFFAOYSA-N 266.370 1.180 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1ccc(OC)cc1 218090720 CWCPONGNOLOZNW-AVGNSLFASA-N 268.334 1.411 30 40 CDEB COc1cc(OC)cc(/C(O)=N/[C@H]2CCN(C(=N)O)C2)c1 330775507 SFLRHHHGUFYLKL-JTQLQIEISA-N 293.323 1.575 30 40 CDEB C#CCOC(=O)c1cc(-n2cnnc2)ccc1N(C)C 226279189 ZFBSXMSCEBOKJJ-UHFFFAOYSA-N 270.292 1.123 30 40 CDEB C=CCSCCNC(=O)[C@H]1CCCCN1C(C)=O 96500511 LQHSLVIARFRCDE-GFCCVEGCSA-N 270.398 1.423 30 40 CDEB C#CCNC(=O)c1c(-c2ccccc2)noc1[C@H](C)O 253395020 BNIQFVDYVACVST-JTQLQIEISA-N 270.288 1.758 30 40 CDEB biogenic,in-vitro CN(C)C[C@H]1CN(Cc2ccccc2C#N)CCO1 69973910 PZEFSNQZUBRGSC-HNNXBMFYSA-N 259.353 1.321 30 40 CDEB Nc1nnnn1/N=C/c1ccc(-c2ccccc2C(=O)O)o1 8380547 LHRRVUVZXARZQY-VIZOYTHASA-N 298.262 1.096 30 40 CDEB COc1ccc(NC(C)=O)cc1N=c1ccc(C#N)n[nH]1 2086966139 JVUORYKGVZDFKE-UHFFFAOYSA-N 283.291 1.481 30 40 CDEB C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)c1cc(OC)no1 1565546680 CSTOCKLPPBSQSH-HBNTYKKESA-N 278.308 1.489 30 40 CDEB c1cc(OC[C@@H]2CO2)cc(N(C[C@@H]2CO2)C[C@@H]2CO2)c1 103840164 VAGOJLCWTUPBKD-RBSFLKMASA-N 277.320 1.068 30 40 CDEB CCOc1cc(/C=N/NC2=NC(=O)CS2)ccc1OC 206458 XUVLRFVJDJZBIT-VGOFMYFVSA-N 293.348 1.647 30 40 CDEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2Sc3ccccc3[C@H]21 480903 AGSNCUYISKMCQC-VXGBXAGGSA-N 278.296 1.847 30 40 CDEB N#C[C@@H]1COCCN1C(=O)[C@@H]1CCOc2ccccc21 84578887 ZMBOPBXOEZNXRQ-DGCLKSJQSA-N 272.304 1.304 30 40 CDEB C=CCNC(=O)Nc1cc(-n2cnnn2)ccc1C 47934333 WFYUSDHHOFHUHR-UHFFFAOYSA-N 258.285 1.278 30 40 CDEB N#Cc1ccsc1C(=O)N[C@@H]1CCCCC[C@@H]1C(N)=O 84618134 HMQLMNXLYZYZGJ-WDEREUQCSA-N 291.376 1.784 30 40 CDEB C=CCOc1ccc(C(=O)NCCCC(=O)OC)cc1 58210614 NQGKQPDOOSAUPR-UHFFFAOYSA-N 277.320 1.934 30 40 CDEB O=C(Nc1ccccc1)ON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 104077710 APMPWZLHBSIXJQ-NIFPGPBJSA-N 298.298 1.957 30 40 CDEB C=CCSc1nc(O)c(CCOCC)c(=O)[nH]1 13957231 CQCJURZEONFTTK-UHFFFAOYSA-N 256.327 1.333 30 40 CDEB COCCN1CC[C@@H](C/N=C(\N)N2CCC[C@@H](C)C2)C1 97001339 XVQZWAWCDYWMKL-KGLIPLIRSA-N 282.432 1.001 30 40 CDEB N#Cc1ncn(Cc2nc(-c3ccco3)no2)c1C#N 97235149 OXAGPXGWURNNMO-UHFFFAOYSA-N 266.220 1.318 30 40 CDEB C/C(=N/N1CCOCC1)c1ccc2c(c1)CCC(=O)N2 95949801 FRBHXFPWHBSCDW-BOPFTXTBSA-N 273.336 1.628 30 40 CDEB CC1=NOC(=O)/C1=C\c1ccc(OCC(=O)O)cc1 409078094 HNBBLOLRSYCNEI-WDZFZDKYSA-N 261.233 1.466 30 40 CDEB O=C(O)/C=C/C(=O)c1cc(Br)ccc1O 72207234 SBZSGCPCWJYOFQ-ONEGZZNKSA-N 271.066 1.978 30 40 CDEB N#Cc1c(I)cnn1C(F)F 72339267 NXZQRNFQLNLUMO-UHFFFAOYSA-N 268.992 1.754 30 40 CDEB C=CCNC(=O)[C@@H]1CSCN1C(=O)CC(C)(C)C 78602955 CTXCIEABQCQEOG-JTQLQIEISA-N 270.398 1.626 30 40 CDEB Cn1ccc(CC(=O)N2CC(Oc3ccc(C#N)cc3)C2)n1 130580417 TYOOJGLQVKOAEC-UHFFFAOYSA-N 296.330 1.124 30 40 CDEB C/N=C(/NCCOC)N1CC[C@H](c2ccc(OC)cc2)C1 97212841 ZDLZXLVNLJJNOT-AWEZNQCLSA-N 291.395 1.706 30 40 CDEB O=C(NCC#CCN1CCCCCC1)c1ccco1 75164815 ISBBTWSALRKKLM-UHFFFAOYSA-N 260.337 1.889 30 40 CDEB N#Cc1cc(F)ccc1NC(=O)N1CCC(O)CC1 89768454 WPTWCCXGIVWVDW-UHFFFAOYSA-N 263.272 1.686 30 40 CDEB CCCCNC(=S)N/N=C/c1cccc(O)c1O 7012644 JSCAEEODKVPGLU-RIYZIHGNSA-N 267.354 1.696 30 40 CDEB CC/N=C1\Cn2c(nc3ccccc3c2=O)CN1CC 6051798 NBVGOYZAMXYUCS-DTQAZKPQSA-N 270.336 1.650 30 40 CDEB CCN(CC)CC1=C/C(=N\O)c2cccnc2C1=O 20533469 DZIOEHKINADILA-FOWTUZBSSA-N 259.309 1.724 30 40 CDEB CN(/N=C/c1ccco1)C1=NS(=O)(=O)c2ccccc21 84546 SWCGVLKCKVLWJF-NTEUORMPSA-N 289.316 1.694 30 40 CDEB Cc1nn(CC(=O)OC(C)(C)C)c(=O)c(C#N)c1C 7442188 HBIWAIOJIXBWAA-UHFFFAOYSA-N 263.297 1.074 30 40 CDEB C[C@@](C#N)(NC(=O)CN1CCc2sccc2C1)C1CC1 54670494 JBOJAJRDCIQYJQ-HNNXBMFYSA-N 289.404 1.915 30 40 CDEB CC(C)[C@H](C(=O)N(C)CCC#N)N1C[C@@H](C)O[C@H](C)C1 106761023 KUIYCIHLVMNOLU-MGPQQGTHSA-N 281.400 1.492 30 40 CDEB N#Cc1ncoc1N/N=C/c1cccc([N+](=O)[O-])c1 26533116 DWASPQUIOMLPBB-MKMNVTDBSA-N 257.209 1.900 30 40 CDEB Cc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)o1 100237189 VQRVXYPDWCZTJP-ZYNQMTQHSA-N 296.326 1.975 30 40 CDEB N#Cc1ccc(O)c(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2O3)c1 102696014 LOSPIKAYCXRFBR-CWSCBRNRSA-N 258.277 1.770 30 40 CDEB N#Cc1nc(N)n(Cc2ccc(Cl)cc2)c1C#N 12734203 ZQFUYPITSXAWPV-UHFFFAOYSA-N 257.684 1.910 30 40 CDEB CC[C@@H](C[C@H](C)CO)NC(=O)COc1cccc(C#N)c1 95443448 TZEFXQLNPGYMDP-JSGCOSHPSA-N 290.363 1.850 30 40 CDEB Cc1cc(-c2nnc(S)n2/N=C/c2cccnc2)[nH]n1 5625941 INBKGZRKKNDZTI-VGOFMYFVSA-N 285.336 1.543 30 40 CDEB C=C(Br)COc1ccc(-n2cnnn2)cc1 71799394 BRKPHBGFRYIELL-UHFFFAOYSA-N 281.113 1.950 30 40 CDEB C=CCNC(=O)[C@@H](C)S(=O)(=O)Cc1ccccc1C 69420926 IBFZSSFIBKYIFO-GFCCVEGCSA-N 281.377 1.601 30 40 CDEB C#CCN1CCC(C(=O)N(CCC(=O)OC)C(C)C)CC1 71903642 OXFSANRCIFGCCV-UHFFFAOYSA-N 294.395 1.132 30 40 CDEB COc1cccc([C@H](C#N)NC(=O)[C@@H](C)OC)c1OC 69658518 IJJROLBMNMKURP-KOLCDFICSA-N 278.308 1.420 30 40 CDEB COc1ccc(C(=O)c2c[nH]c(C(=O)/N=C/N(C)C)c2)cc1 18060385 VLXNOLFGYJITLZ-VCHYOVAHSA-N 299.330 1.984 30 40 CDEB C=CCN(CC=C)C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 96953682 UIPUZFDSROSVCX-FZMZJTMJSA-N 280.393 1.641 30 40 CDEB Cn1nccc1/C=C/c1nc(C(=O)O)ccc1C#N 75474327 AYXKCFNBPXFUFP-HWKANZROSA-N 254.249 1.555 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](C=O)[C@@H]1c1ccc(C)cc1 218587154 VTMKVEAUVVJMLN-AGIUHOORSA-N 252.335 1.711 30 40 CDEB C=CCn1c(=O)nc2n1C(=O)N(c1ccc(F)cc1)C2 32095093 PUEGCMFVAZVOQG-UHFFFAOYSA-N 274.255 1.358 30 40 CDEB N#C[C@@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217996701 HRUUEARSTKDAEM-ONGXEEELSA-N 285.708 1.481 30 40 CDEB COCCn1ccc(NCc2cc(C#N)n(C)c2C)n1 89155506 BZSVCINYRZFDCH-UHFFFAOYSA-N 273.340 1.660 30 40 CDEB N#Cc1ccc(CCC(=O)N2CC[C@H](n3nccn3)C2)cc1 245170772 XFQUYZDSHOPRJO-HNNXBMFYSA-N 295.346 1.556 30 40 CDEB CCCCNC(=O)[C@@H](C)N1C[C@H](C)N(CC#N)[C@H](C)C1 585140806 JQTWRTYUAWODIO-HZSPNIEDSA-N 280.416 1.209 30 40 CDEB N#Cc1cccc(NCC(=O)Nc2ccc(O)cc2)n1 97229742 ICGYBMIJLKSXPH-UHFFFAOYSA-N 268.276 1.709 30 40 CDEB CCc1ccc(S(=O)(=O)N2CCOC[C@@H]2C#N)s1 96428482 MJXXSYOICSOKAB-VIFPVBQESA-N 286.378 1.224 30 40 CDEB C[C@H]1C[C@H]1C(=O)NCCC(=O)Nc1ccc(C#N)cc1 32801410 LAGAFAUQLZWIBL-GXFFZTMASA-N 271.320 1.659 30 40 CDEB Cc1nc(C2=C(N)N(C(C)C)CC2=O)sc1C 13720841 DNLNPTSCPRYCDU-UHFFFAOYSA-N 251.355 1.680 30 40 CDEB C=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3)[C@H]1O5 100302050 QUXLQAACGCFFEX-OSMBCOQSSA-N 285.343 1.390 30 40 CDEB in-vitro COc1ccc(Nc2ncc(C#N)c(N)n2)c(OC)c1 160021 GVIHJHACMZAPEI-UHFFFAOYSA-N 271.280 1.691 30 40 CDEB C#CCC(C)(C)OC[C@H](O)CN1CCC[C@H](C)C1 28295241 OXEJFWJPBRYXHA-UONOGXRCSA-N 253.386 1.898 30 40 CDEB CN(CCOc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 35179244 IVOLYGZVXOKRCI-ZDUSSCGKSA-N 294.376 1.056 30 40 CDEB C#CCNC(=O)CN(CC)[C@@H](C)c1ccc(F)cc1 44977974 DSSNRQGKPHTFSD-LBPRGKRZSA-N 262.328 1.958 30 40 CDEB N#Cc1cccc(NC(=O)c2cccc(OCC(N)=O)c2)c1 28276250 SUYPJYATKGFWHS-UHFFFAOYSA-N 295.298 1.675 30 40 CDEB Cc1cc(C)cc(C(=O)NCC(=O)O[C@@H](C)C#N)c1 2642770 HKWFFLHVWVZMTP-NSHDSACASA-N 260.293 1.489 30 40 CDEB N#Cc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1 13482057 RLFLBMBTRSGZJM-WAYWQWQTSA-N 284.231 1.426 30 40 CDEB C=CCN1C(=S)S[C@@H]2CS(=O)(=O)C[C@@]21C 4304540 GOYSJHOZBCXPNR-APPZFPTMSA-N 263.409 1.062 30 40 CDEB CCc1nnc(N/N=C/c2ccc(OC)cc2)n1N 6489989 BLCIPXYYKUUYGR-RIYZIHGNSA-N 260.301 1.009 30 40 CDEB C[C@H]1C[C@@H](N(N=O)N(C)C)C(C#N)(C#N)CC1(C#N)C#N 4763800 KNVQLJQXFDRGIO-WDEREUQCSA-N 285.311 1.312 30 40 CDEB C[C@H]1C[C@H](N(N=O)N(C)C)C(C#N)(C#N)CC1(C#N)C#N 4763793 KNVQLJQXFDRGIO-QWRGUYRKSA-N 285.311 1.312 30 40 CDEB CCOCC(=O)N[C@@H](C#N)c1cnn(-c2ccccc2)c1 68399149 JFZDUYXOAZRSSL-AWEZNQCLSA-N 284.319 1.590 30 40 CDEB N#CCNC(=O)c1ccc(OCC(F)(F)C(F)F)nc1 69814498 AZQJNOWTADCDAC-UHFFFAOYSA-N 291.204 1.614 30 40 CDEB CN(C)[C@@H]1CS(=O)(=O)OC2=C1CCc1sccc12 31772021 LGKROVPAKMOXGW-SNVBAGLBSA-N 285.390 1.696 30 40 CDEB O=C(NCC#CCN1CCCC1)c1cccc(F)c1 85470546 PNFJJUVELJVMAU-UHFFFAOYSA-N 260.312 1.655 30 40 CDEB COc1ccc(-c2cc(C(=O)O)c(=O)n(CC#N)n2)cc1 225962912 IXCOFAABYAZYAS-UHFFFAOYSA-N 285.259 1.141 30 40 CDEB CCS(=O)(=O)N1CCN(Cc2cc(C#N)cs2)CC1 96489617 MOEDACKRKNONPE-UHFFFAOYSA-N 299.421 1.087 30 40 CDEB C[C@](O)(C#Cc1ccccc1)CN1CCC[C@H]1C(=O)O 248266223 DXQYIMQYFZAODR-HOCLYGCPSA-N 273.332 1.338 30 40 CDEB CCC[C@H]1CN(c2ccnc(C#N)c2)CCN1CCOC 286647017 XNDVYAOQVXVXJZ-INIZCTEOSA-N 288.395 1.890 30 40 CDEB CO[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccccc1C#N 97020688 RNEUSPUYKRLWSE-STQMWFEESA-N 294.376 1.794 30 40 CDEB CC(C)(C)OC(=O)N1CCN(c2ncc(C#N)cn2)CC1 202259575 RQLQHVJKRYYDJZ-UHFFFAOYSA-N 289.339 1.405 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C1(F)CCC1 1565546422 AWEBBHSDGWJRCM-YNEHKIRRSA-N 283.343 1.840 30 40 CDEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1ncccn1 103722984 QIBMFKMQGNFMMK-CSKARUKUSA-N 267.244 1.574 30 40 CDEB CN1C(=O)C[C@H](C(=O)O)S/C1=N\c1ccc(F)cc1 18208614 TZEVEERZPLQFTQ-USPJWIJHSA-N 282.296 1.862 30 40 CDEB COC(=O)[C@@H]1CCCCN1CCOc1ccc(C#N)cc1 40013645 KKZPCSBHBOOADK-HNNXBMFYSA-N 288.347 1.965 30 40 CDEB COC1=CC(=O)C(Cc2ccc(OC)cc2)=CC1=O 1560400 RKBLHWSEYXBECC-UHFFFAOYSA-N 258.273 1.846 30 40 CDEB C[C@@H]1CN(CCNC(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 22612136 FTJDTUTZBPXXEL-CHWSQXEVSA-N 287.363 1.397 30 40 CDEB Cc1cc(=O)n2c(c1C#N)S[C@@H]1CCCC[C@@]12O 3215188 JGPJNPWONMQLKK-ZWNOBZJWSA-N 262.334 1.722 30 40 CDEB C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C=CC(=O)[C@@]3(C)O[C@]231 4984540 GTDIWCITYRGAKM-WCYWMDFXSA-N 262.305 1.631 30 40 CDEB C[C@@H](CNC(=O)c1cccc(C#N)c1)N1CCCC1 42502905 OYUAYOOIQJPUNP-LBPRGKRZSA-N 257.337 1.772 30 40 CDEB C/C(=N\Nc1nnc(C)c(=O)[nH]1)[C@@H]1C[C@H]2C=C[C@H]1C2 104812439 RIJVGDYNQUFQOD-LHUQFMPRSA-N 259.313 1.473 30 40 CDEB N#C[C@H](CN1CCOCC1)[C@@H](O)c1ccc([N+](=O)[O-])cc1 58159397 KUKKZGBTFIUCQJ-OCCSQVGLSA-N 291.307 1.100 30 40 CDEB COC[C@](C)(C#N)NC(=O)c1cc(C)ccc1[N+](=O)[O-] 95441839 PBPFJOWJOISUCT-ZDUSSCGKSA-N 277.280 1.562 30 40 CDEB Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCC#N 9060127 IEDYRQDMLQQEPF-UHFFFAOYSA-N 267.292 1.807 30 40 CDEB COC(=O)c1ccc(CSc2ncc(C#N)c(N)n2)o1 9378864 BEPDPXRWJZTFLV-UHFFFAOYSA-N 290.304 1.602 30 40 CDEB N#Cc1ccc(N2CC[C@@H](Sc3ncn[nH]3)C2=O)cc1 73866855 RCWPKTSHIUKZIB-LLVKDONJSA-N 285.332 1.574 30 40 CDEB CC(C)(C)CC(=O)N1CSC[C@H]1/C(O)=N/c1ncn[nH]1 71880157 VZAYPTQHZAOUIK-QMMMGPOBSA-N 297.384 1.730 30 40 CDEB O=C(O)C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O 17084838 IWZBPGBAADIHCO-VIFPVBQESA-N 283.353 1.759 30 40 CDEB CC(=O)c1cccc(NCC(=O)N(CCC#N)CCC#N)c1 96969775 PMBRLUVEWLMIKU-UHFFFAOYSA-N 298.346 1.957 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C(=O)O 218415609 AXVCHVIFJCQFKV-NQBHXWOUSA-N 297.307 1.321 30 40 CDEB CCN(CC)S(=O)(=O)/N=C(\O)c1cccs1 78984793 XMIBVIBKCOPBSS-UHFFFAOYSA-N 262.356 1.639 30 40 CDEB Cn1cc(C(=O)Nc2ccc(C#N)cc2)ccc1=O 40117611 OEQQFMOAMUILKS-UHFFFAOYSA-N 253.261 1.509 30 40 CDEB CCn1cc(S(=O)(=O)/N=C(\O)c2ccc(C)s2)cn1 96453132 QHEFSCIMIOUYKS-UHFFFAOYSA-N 299.377 1.966 30 40 CDEB C=CCCC(=O)N1CCN(c2nc(CC)ns2)CC1 96432237 RQQDITKENXAFJW-UHFFFAOYSA-N 280.397 1.715 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H]1C#N 242543344 JXIIPOOIDZFKMM-HBNTYKKESA-N 255.726 1.990 30 40 CDEB Cc1ccc(S(=O)(=O)NCC#CCN2CCCC2)s1 75164712 RMIIFZSCOIABPK-UHFFFAOYSA-N 298.433 1.434 30 40 CDEB C#CCNC(=O)NC[C@H](C)Oc1ccccc1OC 80621502 IGGMFIRHVYCOKP-NSHDSACASA-N 262.309 1.395 30 40 CDEB CCNC(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 17009471 LCQGRYXOQDBAOL-UHFFFAOYSA-N 285.311 1.292 30 40 CDEB N/C(=N\OC(=O)Nc1ccccc1)c1nccnc1Cl 4286762 KKRPNRWUECVHPV-UHFFFAOYSA-N 291.698 1.999 30 40 CDEB CCOC(=O)N1CCN(c2cccnc2C#N)CC1 231126839 JUHPSLXSGCDLNO-UHFFFAOYSA-N 260.297 1.232 30 40 CDEB Cc1cccc(C)c1NC(=O)Cn1cnc(C#N)n1 12791981 IUHCLOOVIILHLR-UHFFFAOYSA-N 255.281 1.405 30 40 CDEB O=C1C=CC(=O)C(/C(=C\NCc2ccccc2)[N+](=O)[O-])=C1 100472859 WFVASBKHAATHJM-GXDHUFHOSA-N 284.271 1.529 30 40 CDEB Cc1nc(C#N)c(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)o1 488588 NVXAICLSQVLSNV-NWDGAFQWSA-N 296.330 1.640 30 40 CDEB biogenic COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(F)c1 103503048 UGSGIRKMTQEXLI-PWSUYJOCSA-N 292.310 1.608 30 40 CDEB C=CCNC(=S)N1CCN(C(=O)OC(C)(C)C)CC1 12390825 YBECWTQLDDKSTN-UHFFFAOYSA-N 285.413 1.600 30 40 CDEB Cc1ccc(NC(=O)C[n+]2ccccc2)cc1[N+](=O)[O-] 4902491 KNNQMVLHSGWILU-UHFFFAOYSA-O 272.284 1.829 30 40 CDEB C#CCNC(=O)/C(=C\c1ccc[nH]1)NC(=O)c1ccccc1 4983873 FCNNGCYOOMRKBZ-NTCAYCPXSA-N 293.326 1.535 30 40 CDEB C#CCNC(=O)NCc1ccc(-n2nc(C)cc2C)nc1 43480965 INXHKZQNLOAYMG-UHFFFAOYSA-N 283.335 1.317 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@@H](C)C1CC1 58064262 HKDZIZYVXJVPQT-FZMZJTMJSA-N 251.374 1.771 30 40 CDEB C/N=C(/NCCc1ccc(OC)cc1)NC[C@@H]1CCCO1 72742944 LUZKNJSTSLDSEN-HNNXBMFYSA-N 291.395 1.582 30 40 CDEB N#Cc1ncn(CCC(=O)Nc2ccc(F)c(F)c2)n1 12791185 CHHGUTBHNNZLBU-UHFFFAOYSA-N 277.234 1.457 30 40 CDEB CC(C)(C)n1ncn(Cc2cc(C#N)ccc2F)c1=O 97235153 YWLTXPDJKDNJAB-UHFFFAOYSA-N 274.299 1.859 30 40 CDEB N/C(=N\OCC(=O)NC1CCCC1)c1ccccc1 28774882 BKNNOZILKSLBAZ-UHFFFAOYSA-N 261.325 1.382 30 40 CDEB C[C@](C#N)(NC(=O)COc1ccc(C#N)cc1)C1CC1 3324687 CXJDLYRXWIYZPO-OAHLLOKOSA-N 269.304 1.746 30 40 CDEB C=CCn1cc(C(=O)OCC(N)=O)c2ccccc21 49005975 YVIFTHJVUIKRES-UHFFFAOYSA-N 258.277 1.469 30 40 CDEB COc1ccc2ccccc2c1/C=N/Nc1nnn[nH]1 4150945 ZPMSZLCEHUPBKV-RIYZIHGNSA-N 268.280 1.808 30 40 CDEB C=CCN(CC(=O)OCC)C(=O)c1cc(C#N)cn1C 95409149 WSKLFLXOWJBWDO-UHFFFAOYSA-N 275.308 1.088 30 40 CDEB Cc1nnc(N2CCO[C@H](Cn3cccn3)C2)c(C#N)c1C 69418318 MSTHOZQWUMQKTF-ZDUSSCGKSA-N 298.350 1.067 30 40 CDEB COc1ccc(-c2c[n+](CC(C)=O)c3n2CCC3)cc1 17198168 LOSXWUBEQHWPAY-UHFFFAOYSA-N 271.340 1.986 30 40 CDEB COc1ccccc1CC(=O)O/N=C(\N)c1ccccn1 18173061 WTQWJLOBSHXCDO-UHFFFAOYSA-N 285.303 1.496 30 40 CDEB NC(=S)N/N=C/c1cscc1Br 8873705 YWYPIFWBONTMLQ-XLUWADSXSA-N 264.173 1.678 30 40 CDEB COCCn1nc(Cc2ccc(C)cc2)c(C#N)c1N 225837878 KRXZGGJKXFZPIH-UHFFFAOYSA-N 270.336 1.883 30 40 CDEB C#CCCCCNC(=O)N1CC[C@H](C(=O)OC)[C@H](C)C1 191070882 FFTJZUHOEQAPBA-OLZOCXBDSA-N 280.368 1.631 30 40 CDEB COC(=O)c1cncc(Oc2ccccc2C#N)n1 91408142 OVJUJEKYOPGPRE-UHFFFAOYSA-N 255.233 1.927 30 40 CDEB C=CC[C@@H](CC)NC(=O)N[C@@H](C)CN1CCN(C)CC1 252483748 FHUKGRPJOVBFOG-UONOGXRCSA-N 282.432 1.276 30 40 CDEB N#Cc1cccnc1N1CCC[C@@H](Cn2cncn2)C1 69659935 BUZCKCFYGHMTRH-GFCCVEGCSA-N 268.324 1.461 30 40 CDEB COc1ccc(C#N)cc1CN(C)C1(C(N)=O)CCCC1 93212495 NYPARRJMLSFCSK-UHFFFAOYSA-N 287.363 1.797 30 40 CDEB COC[C@@H]1CN(Cc2cnc3ccc(C#N)cn23)CCO1 93528534 GUENNBPTELKMFL-AWEZNQCLSA-N 286.335 1.053 30 40 CDEB N#Cc1ccc(NC(=O)NCCCN2CCC2)cc1 89781003 XISXTCOWJDJFPB-UHFFFAOYSA-N 258.325 1.776 30 40 CDEB CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@@]1(C)O[C@H]1CC=C(C)C 5053047 NESRXFGQJARQNM-ZVDSWSACSA-N 296.363 1.378 30 40 CDEB in-man N[C@@H](CCO/C=N/c1ccc([N+](=O)[O-])cc1)C(=O)O 12358752 OZTBMWVJRQQTJA-JLATVTFTSA-N 267.241 1.073 30 40 CDEB C=CCNC[C@@H](O)COc1ccc(C(=O)CC)cc1 16739486 FQJQFPWFPBALIP-CYBMUJFWSA-N 263.337 1.795 30 40 CDEB N#CC1(CS(=O)(=O)N(CC2CC2)c2cccnc2)CC1 166079713 MIJDTVCLIXRCAU-UHFFFAOYSA-N 291.376 1.932 30 40 CDEB N#Cc1ccc(N2C[C@@H]3[C@H](CCN3C(=O)C3CC3)C2)nc1 1889096212 GUAQCSQYFFBOOO-ZIAGYGMSSA-N 282.347 1.400 30 40 CDEB Nc1nonc1NC1=CC(=O)C[C@@H](c2ccco2)C1 100028645 SHPIHFIWTMPGRJ-ZETCQYMHSA-N 260.253 1.687 30 40 CDEB C#CCNC(=O)c1ccc(-n2nc(C)cc2C)nc1 40513966 FKAQDUIXGHPLKW-UHFFFAOYSA-N 254.293 1.247 30 40 CDEB CC1=CC(=O)/C(=C(/C)NNc2ccccc2)C(=O)O1 103208965 YPMLOZKUGDBUII-JLHYYAGUSA-N 258.277 1.907 30 40 CDEB C=CCc1c(C)[nH]c2nc(-c3ccncc3)nn2c1=O 10338645 OSXADQDLSGBYQH-UHFFFAOYSA-N 267.292 1.517 30 40 CDEB C#CCNC(=O)NCCC1CCN(CC(F)(F)F)CC1 96452308 ZUXJUTKMKJZQKH-UHFFFAOYSA-N 291.317 1.583 30 40 CDEB N#Cc1c(F)cccc1NCC1(O)CCOCC1 70017826 ARELEPBUTGKCEJ-UHFFFAOYSA-N 250.273 1.651 30 40 CDEB N#CCCCN1CCCN(Cc2noc(C3CC3)n2)CC1 71871640 BNIYRNOMOXQFOA-UHFFFAOYSA-N 289.383 1.758 30 40 CDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCN(C2CC2)CC1 95956203 PKZGBVWJRVEERE-CYBMUJFWSA-N 299.374 1.632 30 40 CDEB CCN(CC)CC#C[C@H](C)OC(=O)c1cnsn1 89967903 FGBSBOLBBOSUJI-JTQLQIEISA-N 267.354 1.429 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C(=O)O 218415765 AXVCHVIFJCQFKV-DMDPSCGWSA-N 297.307 1.321 30 40 CDEB N#Cc1c(N2CCOCC2)nsc1-c1cccnc1 46087956 MKZOUIQTPRVWSJ-UHFFFAOYSA-N 272.333 1.913 30 40 CDEB C[C@@H]1COCCN1/C(O)=N/[C@@H]1CCO[C@@H](C2CC2)C1 329629590 QKHMUKNVXQEKGJ-RAIGVLPGSA-N 268.357 1.579 30 40 CDEB C=CCn1nc(-c2ccc(F)cc2)cc(C(=O)O)c1=O 225963483 MUTSIVGMRLFJJE-UHFFFAOYSA-N 274.251 1.934 30 40 CDEB N#Cc1cc(Br)cnc1N1CCC(CO)CC1 296552310 OUPJEACZCGZDPI-UHFFFAOYSA-N 296.168 1.924 30 40 CDEB Cc1ccc(S(=O)(=O)N2CC[C@@]3(C=O)C[C@]3(C)C2)cc1 605707270 SHTMJUKTIYRTQA-CABCVRRESA-N 293.388 1.985 30 40 CDEB N#Cc1ccc(C(=O)NCCc2cccnc2)cc1 23874795 AWIBRXXODYPZOB-UHFFFAOYSA-N 251.289 1.926 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1nn(CC(C)C)cc1C(F)F 101857146 LLCRVSOBBGMDPT-QMMMGPOBSA-N 298.293 1.545 30 40 CDEB O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1O 100308 MGWVYQDKZKNRAZ-UHFFFAOYSA-N 258.189 1.733 30 40 CDEB Cc1n[n+](CC(=O)c2ccc(Cl)cc2)c(C)n1N 3209332 LPEJOAQPFJNXAK-UHFFFAOYSA-N 265.724 1.038 30 40 CDEB CN1C(=O)c2ccccc2[C@@]1(O)C#Cc1ccccc1 3128696 HVJIMBAPXISOQJ-KRWDZBQOSA-N 263.296 1.969 30 40 CDEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCC 8300523 PBILSBWKUDBOAF-SDDRHHMPSA-N 253.415 1.367 30 40 CDEB biogenic,in-vitro CC1=NNC(=O)[C@@H]1[C@@H](c1ccc(O)cc1)C(C#N)C#N 100706350 SCUKMMPTWNKQEF-STQMWFEESA-N 268.276 1.261 30 40 CDEB COCC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 55309788 SFIGSCJQXJOFKZ-UHFFFAOYSA-N 287.363 1.239 30 40 CDEB CCOC1(OCC)[C@H]2C=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 104107529 XASLFPSUTPOQSX-RYUDHWBXSA-N 282.303 1.639 30 40 CDEB N#C[C@@H](C(=O)N1CCOCC1)c1ccc(C(F)(F)F)cn1 12505653 MMRRGSLFISDXOY-SNVBAGLBSA-N 299.252 1.566 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1cccc2c1ccn2C 102734768 XUNRUHXUXJOWBH-NSHDSACASA-N 255.277 1.247 30 40 CDEB CS/C(Cl)=N\C(=O)C(=O)/N=C(/Cl)SC 104215140 YLCIFVGKSQWKAQ-OZDSWYPASA-N 273.166 1.955 30 40 CDEB CN(C)c1nc(Nc2ccccc2)c(C#N)c(=O)o1 100328882 PPGOJEDKHJPXOR-UHFFFAOYSA-N 256.265 1.716 30 40 CDEB CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)cc1O 2641253 MXEARDSGUCKXAY-UHFFFAOYSA-N 296.710 1.574 30 40 CDEB C=CCNC[C@H](O)COc1ccc(C(C)=O)cc1OC 3431079 XTZZVXFTEVVGMJ-ZDUSSCGKSA-N 279.336 1.413 30 40 CDEB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC#N)C1=O 4514161 HUTUSAAVRMCTDZ-CYBMUJFWSA-N 261.256 1.506 30 40 CDEB N#Cc1cnn(-c2ccc(C(=O)N3CCCC3)cc2)c1N 66239559 YQBZOLBEYSKWKV-UHFFFAOYSA-N 281.319 1.562 30 40 CDEB Cn1nccc1/C=C(\C(=O)c1ccccc1)[N+](=O)[O-] 6827489 HYDIXFCPPZJOJC-FMIVXFBMSA-N 257.249 1.921 30 40 CDEB CC#CCNc1ccc(S(=O)(=O)N(C)C)c(OC)c1 96493597 CPAMHJNUOWBPMB-UHFFFAOYSA-N 282.365 1.381 30 40 CDEB CN(C[C@@H](O)COCc1ccccc1)c1ncccc1C#N 71902793 LHUWINSUOHSYEK-MRXNPFEDSA-N 297.358 1.967 30 40 CDEB C=C[C@@H](C)NS(=O)(=O)Cc1ccccc1[N+](=O)[O-] 97115531 FVYATVUQKYLPIF-SECBINFHSA-N 270.310 1.589 30 40 CDEB COC(=O)c1cccc(CNc2nccnc2C#N)c1 95411606 VPSCTWIZZLMREV-UHFFFAOYSA-N 268.276 1.747 30 40 CDEB N#Cc1nccnc1N[C@@H]1CCO[C@@]2(CCSC2)C1 95426387 LYFXXTLUESPQGR-MFKMUULPSA-N 276.365 1.815 30 40 CDEB C=CCOc1ccc(C(=O)NCCNC(C)=O)cc1OC 22759003 RUPLKJZEKPPNTK-UHFFFAOYSA-N 292.335 1.126 30 40 CDEB COC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218068911 QMQSEHIODDQHAI-HZSPNIEDSA-N 295.360 1.362 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)CO 225655425 RDPXUKRCBHHIDC-JHJVBQTASA-N 283.324 1.228 30 40 CDEB CC(C)(C)OC(=O)NCC#Cc1cccc(C(=O)O)n1 228942965 FNEBLRBJXXOHMF-UHFFFAOYSA-N 276.292 1.656 30 40 CDEB COc1ccc(/N=C/N=C2\NC(=O)CS2)cc1OC 226820338 TZJVENFYKKRCTD-UHFFFAOYSA-N 279.321 1.583 30 40 CDEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1cccc(N)c1 96524526 UALDRVLXOKXRFV-KXVPCBDSSA-N 256.327 1.270 30 40 CDEB CC/N=C(/NCC)NCc1cc(F)cc(OC)c1 93882509 OELNTZKWUQBYOW-UHFFFAOYSA-N 253.321 1.909 30 40 CDEB CN(C)c1ccccc1Cn1cnc(C#N)c1C#N 97379827 UUBPKYGTNUISHB-UHFFFAOYSA-N 251.293 1.741 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(OC)cc1 252514556 CWCPONGNOLOZNW-JHJVBQTASA-N 268.334 1.411 30 40 CDEB CN(C[C@@H]1CCS(=O)(=O)C1)c1ccc(F)cc1C#N 95403264 DXEPOCCQPJIBEX-JTQLQIEISA-N 282.340 1.568 30 40 CDEB O=C1NN=C(C(F)(F)F)/C1=N/Nc1ccc(F)cc1 6161200 ZRNZWQKFJPPCNC-UHFFFAOYSA-N 274.177 1.642 30 40 CDEB COc1ccccc1/C=C/C(=O)ON1C(=O)CCC1=O 100018536 LSFQICJRRWZCAP-RMKNXTFCSA-N 275.260 1.316 30 40 CDEB CO/N=C/c1cccn1-c1nccc(N(C)C)c1C#N 20218980 GFCIJDGYAYUZMD-LICLKQGHSA-N 269.308 1.790 30 40 CDEB COc1ccc2c(ccn2CCC(=O)NCC#N)c1 12324855 LTEGMENKTBEXJN-UHFFFAOYSA-N 257.293 1.680 30 40 CDEB N#Cc1cnc(SCCc2ccncc2)nc1N 23106272 SVPCEEHHMMMLLF-UHFFFAOYSA-N 257.322 1.660 30 40 CDEB Cc1c(CN[C@@H](C)Cn2cccn2)cc(C#N)n1C 58005753 IROMLWFIGXRGRW-NSHDSACASA-N 257.341 1.580 30 40 CDEB C=CCNC(=O)c1nc(N2CCCC2)ncc1Cl 44945153 WKZZNTXUDZOUBH-UHFFFAOYSA-N 266.732 1.646 30 40 CDEB CC[C@H](NC(=O)COc1ccc(C#N)cc1)c1ncc[nH]1 97162711 GXODPGRGUFSODF-ZDUSSCGKSA-N 284.319 1.928 30 40 CDEB CN(CC(=O)NCCC#N)c1ccc(F)c(F)c1 48922207 SQTQKUVTGVHFQE-UHFFFAOYSA-N 253.252 1.431 30 40 CDEB C#CC[C@@H](NC(=O)c1cc(C)c(C)cc1Cl)C(N)=O 97237094 DEGCUNAYQAPKLO-GFCCVEGCSA-N 278.739 1.564 30 40 CDEB CCCCN(CC(N)=O)C(=O)/C=C/c1ccc(C#N)cc1 49744277 BQXAQKRTQITHMX-CMDGGOBGSA-N 285.347 1.685 30 40 CDEB COc1cc(/C=C/C(=O)NCC#N)cc(OC)c1OC 4598808 WHMMXTHGUINEAO-SNAWJCMRSA-N 276.292 1.365 30 40 CDEB CCOC(=O)c1cc(C#N)c(SCC(=O)OC)nc1O 4640863 LEDHHQMMRSDBEH-UHFFFAOYSA-N 296.304 1.101 30 40 CDEB Cc1cn2c(n1)CC[C@H](NS(=O)(=O)CCCCC#N)C2 90168765 ZRBPLSQGSOATGK-LBPRGKRZSA-N 296.396 1.120 30 40 CDEB C=CCNC(=O)N[C@H]1CCCN(C(=O)c2ccccc2)C1 69666668 IXMXSQICLWUXAX-AWEZNQCLSA-N 287.363 1.776 30 40 CDEB C[C@@H]1CN(C)CCN1C(=O)/C=C/c1cccc(C#N)c1 89937736 ZZLHFBIIOKTYAP-KTRBRXNASA-N 269.348 1.734 30 40 CDEB Cc1cccc(N/C(N)=N\c2nc(C)c(CC#N)c(=O)[nH]2)c1 20503617 WENNQWFNZWAYED-UHFFFAOYSA-N 296.334 1.511 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C#N)C=O 218019781 HSGZMAKLPZLPIZ-UPJWGTAASA-N 263.318 1.296 30 40 CDEB C#CCOc1c(C(=O)O)cc(OC)cc1[N+](=O)[O-] 225281135 NYVZBNNQOSJAEP-UHFFFAOYSA-N 251.194 1.314 30 40 CDEB C/C(O)=N/C(C)(C)c1noc(CCc2ccnn2C)n1 329692499 WMYNKULTFNYCRC-UHFFFAOYSA-N 277.328 1.800 30 40 CDEB N/C(=N\c1cccnc1)Nc1ccc([N+](=O)[O-])cn1 225232826 YCUGKCNGYDNSQZ-UHFFFAOYSA-N 258.241 1.443 30 40 CDEB C[C@@H]1C[C@H]1N1C[C@@H](NC(=O)Nc2cccc(C#N)c2)CC1=O 195531158 JGRWGIALQCBHOW-DDTOSNHZSA-N 298.346 1.689 30 40 CDEB C[C@H](C/N=C(/N)N1CCCCCC1)N1CCOC[C@H]1C 253370638 UDWFNQSHOXOTGW-ZIAGYGMSSA-N 282.432 1.286 30 40 CDEB Cc1c(C(=O)Nc2nc3c(cc2C#N)CCCC3)nnn1C 274967526 MKUJMYZQJYZWEH-UHFFFAOYSA-N 296.334 1.521 30 40 CDEB N#C[C@@H](C(=O)Nc1ccccn1)C(=O)C1CCCC1 104055926 PDVMDDBMPUPREZ-LLVKDONJSA-N 257.293 1.919 30 40 CDEB Cn1ncc(/N=C/c2ccc([N+](=O)[O-])cc2)c1C(N)=O 192513 BVMNKJTVHFOASR-MKMNVTDBSA-N 273.252 1.178 30 40 CDEB C=CCNC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCC=C 17047487 UTYILTQSWPUKME-RNJOBUHISA-N 260.337 1.029 30 40 CDEB CCn1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cn1 20606643 FRAOKGORUAANBO-SNAWJCMRSA-N 274.276 1.766 30 40 CDEB C=CCCC(=O)NCC1CCN(C(=O)OC)CC1 43981925 ASGAUSTXVYVKRF-UHFFFAOYSA-N 254.330 1.547 30 40 CDEB N#Cc1cccc(NC(=O)NCCn2ccnc2)c1 40526271 KNTDMLUVYHESDV-UHFFFAOYSA-N 255.281 1.576 30 40 CDEB CC(C)(CNC(=O)c1cccc(C#N)c1)N1CCOCC1 21910994 MUSQTOGRINKBTR-UHFFFAOYSA-N 287.363 1.399 30 40 CDEB CO[C@H]1O[C@@H](COC(=O)Nc2ccccc2)[C@@H]2O[C@H]12 1627307 MIDAGJZJHIDIGW-BJDJZHNGSA-N 265.265 1.374 30 40 CDEB Cc1cc(C)nc(N/N=C/c2ccc(N(C)CCO)cc2)n1 7891247 LVBZRHSXNRUMEA-GZTJUZNOSA-N 299.378 1.968 30 40 CDEB CCOC(=O)/C(=N\Nc1ccc2c(c1)OCO2)C(C)=O 100206303 UDKMXOXGMSXIAP-QINSGFPZSA-N 278.264 1.335 30 40 CDEB Cc1ccc2c(c1)C(=O)N(CCC(=O)O[C@@H](C)C#N)C2=O 25085065 AVAPFUROUBVOAM-JTQLQIEISA-N 286.287 1.436 30 40 CDEB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC#N)C1=O 57488561 JSHXGUVKRSKFOJ-OAHLLOKOSA-N 269.304 1.466 30 40 CDEB CCCCNC1=CC(=O)C(NCCCC)=CC1=O 100317175 DUZAFCNACLLQPK-UHFFFAOYSA-N 250.342 1.685 30 40 CDEB N#C[C@@]1(NC(=O)COCCc2ccccc2)CCSC1 84529156 PAZCUEPAQDYZCU-HNNXBMFYSA-N 290.388 1.761 30 40 CDEB C=CCNc1nc(N)c([N+](=O)[O-])c(NC[C@H]2CCCO2)n1 5164084 AZJIYPQNYWNEPD-MRVPVSSYSA-N 294.315 1.156 30 40 CDEB C=CCNC(=O)CN1CCN([C@@H](C)c2ccsc2)CC1 97142273 RJYLAQSOOZKSGQ-ZDUSSCGKSA-N 293.436 1.729 30 40 CDEB Cc1nnc(NC[C@@H]2CCc3nnc(C)n3C2)c(C#N)c1C 71859571 STQQVJXWGJYPJP-LBPRGKRZSA-N 297.366 1.540 30 40 CDEB CCc1ccc(/C=c2/sc(=C(C#N)C#N)n(C)c2=O)cc1 96851447 PQVVRRFXZHXTIF-RIYZIHGNSA-N 295.367 1.036 30 40 CDEB C=CCn1c(SCC[C@@H]2CCCN2C)n[nH]c1=O 95975942 VWEDKRTYCZWCLX-JTQLQIEISA-N 268.386 1.334 30 40 CDEB COC[C@@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2 306125872 DEKIWNAKMFZMCY-AWEZNQCLSA-N 286.331 1.436 30 40 CDEB NC(=S)N/N=C/c1cc2c(cc1Cl)OCO2 408894387 HZCUFYFHNMVSSX-KGVSQERTSA-N 257.702 1.236 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(Cl)cc1 218465640 JXIIPOOIDZFKMM-DCAQKATOSA-N 255.726 1.990 30 40 CDEB COC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(C)cc1 218246728 MRLMQYZJTOXQPH-IHRRRGAJSA-N 279.361 1.662 30 40 CDEB Cc1cn(-c2nc(B3OC(C)(C)C(C)(C)O3)cs2)cn1 198088286 MQSQIIOAOGCILE-UHFFFAOYSA-N 291.185 1.936 30 40 CDEB CCN(CC)S(=O)(=O)c1ccc(OCC#N)cc1 226104842 JSAUCZCDVUNOAB-UHFFFAOYSA-N 268.338 1.619 30 40 CDEB Cn1nc(C#N)c2c1CN(C(=O)c1cccnc1)CCC2 96254412 UYMJYULJLZKNNH-UHFFFAOYSA-N 281.319 1.275 30 40 CDEB N#Cc1ccsc1N1CC[C@@H](N2CC[C@H](CO)C2)C1=O 95430712 ADCRWDGQOGDMTA-CMPLNLGQSA-N 291.376 1.039 30 40 CDEB C=C[C@@H]1OCC[C@H]1NC(=O)C(C)(C)c1cccnc1 331330527 OMNCTRNJLBDDJB-OLZOCXBDSA-N 260.337 1.819 30 40 CDEB CC(C)(C)C(=O)NCC#CCOc1ccc2c(c1)OCO2 90730706 OEXAFYKMJXQSFB-UHFFFAOYSA-N 289.331 1.960 30 40 CDEB COc1cccc2c1OC[C@@H](Nc1nccnc1C#N)C2 78481283 AJUAJTZDLQRWKL-NSHDSACASA-N 282.303 1.772 30 40 CDEB Cc1cc(NC(=O)C2CCOCC2)n(CCC#N)n1 84104628 OTAAZRURVVXIEG-UHFFFAOYSA-N 262.313 1.470 30 40 CDEB CC(/C=N/NC(N)=S)=C\c1ccc2c(c1)OCO2 12362132 FOFMSZYMNZPSFP-XCQZMQNBSA-N 263.322 1.638 30 40 CDEB N#Cc1ncn(Cc2coc(-c3ccccc3)n2)n1 21914565 KTENSWHOQZHGFT-UHFFFAOYSA-N 251.249 1.853 30 40 CDEB CCCCNC(=O)ON1C(=O)c2ccccc2C1=O 1567756 OLZMDAMTYBPYSB-UHFFFAOYSA-N 262.265 1.724 30 40 CDEB N#C[C@@H](C(=O)C[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCOCC1 106773426 FRZYAEYJFYKQQS-FQUUOJAGSA-N 290.363 1.380 30 40 CDEB C=C(C)CN/C(N)=N/[C@@H]1CCN(CC(F)(F)F)C1 72272535 BGGWNGXFJANENZ-SECBINFHSA-N 264.295 1.103 30 40 CDEB N#Cc1c(CNCCn2cccn2)cn2ccccc12 71879229 LRIKXCZMHYXCJC-UHFFFAOYSA-N 265.320 1.797 30 40 CDEB C=CCNC(=O)[C@H](C)Sc1nnc(NC2CC2)s1 8249549 KGXMLTFLCGKVNK-ZETCQYMHSA-N 284.410 1.895 30 40 CDEB C=CCN(C(=O)[C@@H](C)S(C)(=O)=O)C1CCCC1 71903494 KBLTUSIVOOJQAR-SNVBAGLBSA-N 259.371 1.377 30 40 CDEB C=CCOC1CCN(C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)CC1 84317683 LYGICGIAIFCZQO-CABCVRRESA-N 289.379 1.717 30 40 CDEB CN(Cc1nccn1C)C(=O)CNc1cccc(C#N)c1 95427151 JAFOULKIPHFZAC-UHFFFAOYSA-N 283.335 1.362 30 40 CDEB C=C(C)CSCC(=O)N[C@H](C)C(=O)N1CCCCC1 89420128 BXMACIRZLCVARN-GFCCVEGCSA-N 284.425 1.813 30 40 CDEB C[C@](C#N)(NC(=O)CN1CCCSCC1)C1CC1 89983107 JQRYQAZEQVILMI-CYBMUJFWSA-N 267.398 1.234 30 40 CDEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccco1 409137417 WHRQCKYYRYSJGN-GFCCVEGCSA-N 289.287 1.744 30 40 CDEB CCc1ccc([C@@H]2[C@@H](C=O)[C@@H]2S(=O)(=O)CC)cc1 218638535 DSMSPQXUFBDYJH-MCIONIFRSA-N 266.362 1.965 30 40 CDEB CN(C)CCN1CCCN(c2cccc(F)c2C#N)CC1 62640041 OQEBQJQKWJKJKO-UHFFFAOYSA-N 290.386 1.771 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C#N)COC 225633032 MIIJULDGEAZMMF-HZSPNIEDSA-N 279.361 1.743 30 40 CDEB C[C@@H]1C[C@@H](NC(=O)C(C)(C)C#N)C(=O)N1c1ccccc1 96425976 PGUCLIWECUUMSB-DGCLKSJQSA-N 285.347 1.846 30 40 CDEB CC(C)(C)OC(=O)N1CCC(C#N)(CCO)CC1 169247732 VZWZPSMKXRKYMN-UHFFFAOYSA-N 254.330 1.910 30 40 CDEB CC[C@@H]1CN(CC(=O)N(CC)C[C@H](C)C#N)CCS1 107145954 RMAYFYPUIHDVNX-CHWSQXEVSA-N 283.441 1.822 30 40 CDEB O=c1[nH]c2ccccc2c(=O)n1/N=C/c1ccccc1O 526601 KAFIDOQQCAYOMG-CXUHLZMHSA-N 281.271 1.278 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@H](C)C([C@H](O)C[C@@H](C)O)=CC[C@@H]12 5086524 TVKYSIIBPQZNFW-SVGKPIHESA-N 266.337 1.572 30 40 CDEB N#Cc1ccc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)nc1 1889057280 IOFTWFRWARRSBS-KBPBESRZSA-N 268.364 1.874 30 40 CDEB C=CCN(CC=C)C(=O)c1c([N+](=O)[O-])cnn1C 2729029 MBJCTKZSMKLKQQ-UHFFFAOYSA-N 250.258 1.143 30 40 CDEB C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)CC)c1 12859196 SZBHYQWQSNKAAE-NSHDSACASA-N 294.376 1.126 30 40 CDEB Cc1nn(CC#N)c(=O)n1-c1ccc(C(C)C)cc1 4072989 YGIUWGSIYYMUJA-UHFFFAOYSA-N 256.309 1.989 30 40 CDEB C[C@H]1C(=O)N(CCC#N)C(=O)N1c1ccc(F)cc1 39969543 WIFODCJBBZNAPJ-VIFPVBQESA-N 261.256 1.896 30 40 CDEB CCOc1cccc(/C=N/Nc2nc(=O)c(C)n[nH]2)c1O 6564741 MSVJGVFKMIUPSJ-VGOFMYFVSA-N 289.295 1.024 30 40 CDEB C=CCNC(=O)N(C)C1CCN(c2ccccn2)CC1 66149147 BEECRGXCQGYUQS-UHFFFAOYSA-N 274.368 1.878 30 40 CDEB N#Cc1cccnc1NC[C@@H]1CN2CCCC[C@@H]2CO1 90145283 WDURPBQFPQRPBG-ZIAGYGMSSA-N 272.352 1.618 30 40 CDEB COCCN(CCC#N)S(=O)(=O)c1ccc(C)c(C)c1 69325650 LPEZNRNOSFIZCD-UHFFFAOYSA-N 296.392 1.854 30 40 CDEB CC[C@H](C#N)NC(=O)[C@@H](C)NC(=O)c1cccs1 69377456 LVPQDROEJYIEGI-RKDXNWHRSA-N 265.338 1.285 30 40 CDEB C[C@@H](Cn1cccn1)NCCOc1ccccc1C#N 69453174 GJAPDCKISLCWOS-ZDUSSCGKSA-N 270.336 1.812 30 40 CDEB C=CCNC(=O)N1CCC(c2noc(C)n2)CC1 69717885 FHPCUZKVWGCDHX-UHFFFAOYSA-N 250.302 1.453 30 40 CDEB COCCN1CC[C@@H](NC(=O)Nc2cccc(C#N)c2)C1 69705391 CXBWYLJLGIOVSL-CQSZACIVSA-N 288.351 1.400 30 40 CDEB CC(C)(C)CNC(=O)c1ccc(C(=O)NCC#N)cc1 72295619 FOCJFQMTLUURND-UHFFFAOYSA-N 273.336 1.716 30 40 CDEB CC(=O)N1CCC(=NOC(=O)c2cccs2)CC1 408604028 CSKUSGFFTCGIQN-UHFFFAOYSA-N 266.322 1.903 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 218142746 FSQXCUXYKLTCKP-XDTLVQLUSA-N 279.317 1.456 30 40 CDEB COc1ccc(-c2cc[nH]c(=O)c2C#N)c(OC)c1 49845928 MYRKSIPTVXPFAK-UHFFFAOYSA-N 256.261 1.931 30 40 CDEB Cc1cc([C@@H]2CCCN(/C(O)=N/[C@@H]3[C@H]4COC[C@H]43)C2)n[nH]1 328677896 AVIIFOHEYGMOGI-NMKXLXIOSA-N 290.367 1.456 30 40 CDEB N#Cc1ccc(CN[C@H](C(N)=O)c2ccc(F)cc2)o1 130831340 ZFGSMISRQXSJHH-ZDUSSCGKSA-N 273.267 1.607 30 40 CDEB COc1cc(/C=C2\C(=O)ON=C2C)ccc1OC(C)=O 96193649 CPLHGDXQXSSTCG-WDZFZDKYSA-N 275.260 1.937 30 40 CDEB N#Cc1ccccc1CN1CC[C@@H](CN2CCOCC2)C1 96424605 OQPIAQSJCRYXOT-HNNXBMFYSA-N 285.391 1.712 30 40 CDEB CS(=O)(=O)c1ccccc1[S@@](=O)CCCC#N 97097928 NPGDVPJYIYWOQD-MRXNPFEDSA-N 271.363 1.501 30 40 CDEB C#CCNC(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1 49423246 SISJRCUPVNMSTN-CQSZACIVSA-N 274.339 1.787 30 40 CDEB O=C(COc1ccccc1F)NCC#CCN1CCCC1 75164624 NETAZJRKHQJYNH-UHFFFAOYSA-N 290.338 1.420 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C[C@H](O)O[C@H](O)[C@]3(C)C[C@@H]12 5208639 PYINVOHSOZSEPB-XMTCBAAKSA-N 282.336 1.194 30 40 CDEB N/C(=N/O)c1ccc(-n2cnc3ccccc32)nc1 19476184 PBYOJHNFHVUBHF-UHFFFAOYSA-N 253.265 1.515 30 40 CDEB C=CCNC(=O)NCc1ccc(OC)c(OC)c1 30985552 FIEYMKHTILCQTL-UHFFFAOYSA-N 250.298 1.689 30 40 CDEB C=CCCn1ccn(-c2ccc(OC)cc2)c(=O)c1=O 2086954056 HOZKXISNXRVSEW-UHFFFAOYSA-N 272.304 1.584 30 40 CDEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 16137185 CVWXLIFTNILJFS-BJMVGYQFSA-N 268.185 1.375 30 40 CDEB CC(=O)NCCN/C(C)=C1\Sc2ccccc2C1=O 100583364 YLRFBDYXYOHAJF-ZROIWOOFSA-N 276.361 1.932 30 40 CDEB C[C@@H](Cn1cccn1)NC(=O)[C@@H](C)Oc1ccccc1C#N 31401818 BDVSJNYSXINQIB-QWHCGFSZSA-N 298.346 1.727 30 40 CDEB C=C(Cl)CSc1nnc(C2CC2)n1CC(N)=O 40512637 ZDDOBLFBIPTQHV-UHFFFAOYSA-N 272.761 1.485 30 40 CDEB COc1ccc([C@H]2CCCN2CC(=O)NCCC#N)cc1 32768825 PQJUQRKXVDPARC-OAHLLOKOSA-N 287.363 1.862 30 40 CDEB COC1(OC)[C@@H](c2ccco2)C(C#N)(C#N)C1(OC)OC 340847 CCUQLQGKYPQTOJ-NSHDSACASA-N 292.291 1.389 30 40 CDEB C#CCN1CCC(C(=O)Nc2cc(C)ccn2)CC1 48707330 IBEYODZYJBKZFY-UHFFFAOYSA-N 257.337 1.674 30 40 CDEB N#Cc1ccc(NC(=O)CCN2CCC[C@H]2CO)cc1 48860243 LIQWMDATMZZDHJ-AWEZNQCLSA-N 273.336 1.344 30 40 CDEB CCOc1cc(/C=N/Nc2nc(O)nnc2C)ccc1O 13524346 OCCHXRIECTYXSN-VGOFMYFVSA-N 289.295 1.436 30 40 CDEB N#CC1(NC(=O)Cn2nnc(-c3ccccc3)n2)CCCC1 8519130 MSHILQVMGUURTL-UHFFFAOYSA-N 296.334 1.293 30 40 CDEB C/C(=N/Nc1nc(C)cc(=O)[nH]1)c1cccc(N)c1 8691933 XTWFVJULFKEXIJ-MFOYZWKCSA-N 257.297 1.497 30 40 CDEB C=C(C)Cn1nc(C(=O)NC)c2ccccc2c1=O 89914075 AEISMHVYSIRVDI-UHFFFAOYSA-N 257.293 1.332 30 40 CDEB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218334692 GIYMSZPNXMSYPB-STQMWFEESA-N 274.345 1.793 30 40 CDEB CCO[C@H]1C[C@@H](N=C(N(C)C)N(C)C)C12CCOCC2 184644433 WKKMMQMWKCYNDF-OLZOCXBDSA-N 283.416 1.440 30 40 CDEB C=CCC[C@@H](O)CN1CCCN(c2nccs2)CC1 96473579 WSSIMGVUDRCUFZ-CYBMUJFWSA-N 281.425 1.982 30 40 CDEB C=CCNC(=O)CSCc1cccc2c1OCCO2 89893984 HHEJVQOJRYLPMU-UHFFFAOYSA-N 279.361 1.993 30 40 CDEB N#Cc1cc(C(F)(F)F)ccc1NCCc1n[nH]c(=O)[nH]1 95965313 UKYHUMUDNGYEME-UHFFFAOYSA-N 297.240 1.643 30 40 CDEB Cc1cc(/C(O)=N/c2nnnn2C)ccc1[N+](=O)[O-] 514935 GIDLMHAAQBKNCA-UHFFFAOYSA-N 262.229 1.063 30 40 CDEB COc1ccc(Cl)cc1C/C=N/C(C)(CO)CO 16920335 FHGBHVVITOTZRZ-GIDUJCDVSA-N 271.744 1.705 30 40 CDEB C[C@@H]1CCC2(OCCO2)[C@@]2(C)C[C@@H](O)C(=O)C=C12 17193874 DWUNNTIVEWUSSB-WQAKAFBOSA-N 252.310 1.426 30 40 CDEB Cc1ccc(-n2nnc3c(=O)n(CC#N)cnc32)cc1C 4341850 TWAWKCQHZTWGSW-UHFFFAOYSA-N 280.291 1.118 30 40 CDEB C=CCNC(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1888866519 ZIJZZYURQJMPJC-OKILXGFUSA-N 297.362 1.217 30 40 CDEB CCOC(=O)C(=O)[C@@H](C#N)c1ccc(OCC)cc1 2289032 VLDZPLGVIJXNDK-LBPRGKRZSA-N 261.277 1.825 30 40 CDEB CC/N=C1\S[C@H](CC(=O)NC(C)C)C(=O)N1CC 101125312 UMELFLPWUSAFDZ-MMZVIXLHSA-N 271.386 1.241 30 40 CDEB COc1cc(C(=O)[C@@H](C#N)C(=O)NCC(C)C)ccc1F 101671897 HOEBWBSHNGAJQQ-LLVKDONJSA-N 292.310 1.929 30 40 CDEB COC(=O)[C@@H]1C[C@H](C#N)CN(C(=O)OC(C)(C)C)C1 1857794429 CNESOGOSZDRBOR-NXEZZACHSA-N 268.313 1.556 30 40 CDEB Cc1ccn(CC(=O)Nc2ccccc2F)c(=O)c1C#N 97141181 NHRJKINGOLWADO-UHFFFAOYSA-N 285.278 1.806 30 40 CDEB N#CCCCN1CCN(Cc2cccc(O)c2)CC1 78969181 PTEUHSOKJBMXQX-UHFFFAOYSA-N 259.353 1.814 30 40 CDEB Cc1ccccc1NN=C1C(=O)OC(C)(C)OC1=O 4293301 JAJKAKSQXQBXFC-UHFFFAOYSA-N 262.265 1.599 30 40 CDEB N/C(=N/N=C/c1ccc(-c2ccccc2)cc1)N[N+](=O)[O-] 6582583 NNQOUGSRYAOXIV-MHWRWJLKSA-N 283.291 1.784 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(CO)[C@@H]12 6654972 NIYXMGSLECQTQT-BPNCWPANSA-N 260.289 1.312 30 40 CDEB biogenic,in-vitro COC(=O)N1C=C[C@@H]2C=C(C)[C@@H]1C(C#N)(C#N)C2(C#N)C#N 101042498 FBEDOTSJJNZCON-VXGBXAGGSA-N 293.286 1.594 30 40 CDEB N#Cc1ccnc(N2CCN(C(=O)NCC3CC3)CC2)c1 45125984 SLIFZLPEQQTRRJ-UHFFFAOYSA-N 285.351 1.195 30 40 CDEB Cc1cc(C)c(CNc2ccc(C#N)cn2)c(=O)[nH]1 72305680 QUJZDSNUFPNWIJ-UHFFFAOYSA-N 254.293 1.871 30 40 CDEB CCCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 11848947 LBWDPIDIXMBZKV-UHFFFAOYSA-N 256.309 1.485 30 40 CDEB C#CCNC(=O)c1cc(F)ccc1Br 19515331 HAIOSBYUEKYKAN-UHFFFAOYSA-N 256.074 1.951 30 40 CDEB C#CCC1(COC(=O)CCN2CCCC2=O)CCC1 95454246 JUHMSKJPRXOSMB-UHFFFAOYSA-N 263.337 1.736 30 40 CDEB COc1ccccc1/C=N/NC1=NC(=O)[C@@H](C)S1 6007613 AAXZNGWOCOWKTE-OREIZAMCSA-N 263.322 1.637 30 40 CDEB C[C@@H](C#N)CNC(=O)CNC(=O)OCc1ccccc1 71893502 WYCZGYPHJIGJOF-NSHDSACASA-N 275.308 1.189 30 40 CDEB C=C[C@H](C)NC(=O)N1CCN(Cc2ccncc2)CC1 95981586 UPCRGNFVOQBLRF-ZDUSSCGKSA-N 274.368 1.483 30 40 CDEB C/N=C(/NC)NCCCCc1ccc([N+](=O)[O-])cc1 76018976 UYYYAFQIMUSXAD-UHFFFAOYSA-N 264.329 1.712 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)C=O 218491584 XYLQBQBCBZLWGN-WOPDTQHZSA-N 267.281 1.045 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225651584 NBEMGHPOFWBOJO-RDBSUJKOSA-N 279.361 1.262 30 40 CDEB C[C@@H](Cc1ccncc1)/N=C(/O)N1CCOCC(F)(F)C1 329610546 DAWCZEGQADMPBM-NSHDSACASA-N 299.321 1.894 30 40 CDEB COCCc1noc(CN(C)[C@H]2CC[C@@H](C#N)C2)n1 330488599 JFVCOIBUJJCWFY-MNOVXSKESA-N 264.329 1.383 30 40 CDEB O/C(COCCOc1ccccc1)=N\c1ncn[nH]1 48366932 AHHCWEAYCWWUIK-UHFFFAOYSA-N 262.269 1.488 30 40 CDEB C#CCCOC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 52746492 UPTUVYYUHFOLFW-UHFFFAOYSA-N 286.247 1.356 30 40 CDEB C#C[C@@H](C)OC(=O)c1cc(OC)c(OC)c(OC)c1 97598448 MTNVALLFLXCTOR-SECBINFHSA-N 264.277 1.891 30 40 CDEB N#Cc1cccnc1NC[C@H]1CN2CCCC[C@@H]2CO1 90145285 WDURPBQFPQRPBG-KGLIPLIRSA-N 272.352 1.618 30 40 CDEB CCCC[C@H](CN)NS(=O)(=O)c1ccc(C#N)cc1C 95432156 HPEDLMNEQWFWKV-CYBMUJFWSA-N 295.408 1.663 30 40 CDEB COc1ccc(-n2nc3c(n2)/C(=N/O)CCC3)cc1 1099662 MELGJFPPVSPFNQ-FOWTUZBSSA-N 258.281 1.791 30 40 CDEB Cc1cc(C)c(CO/N=C(/N)c2nonc2N)c(C)c1 5724722 WZUQAWCKZHHOMA-UHFFFAOYSA-N 275.312 1.414 30 40 CDEB N#Cc1nc(/C=C\c2ccc3c(c2)OCO3)cnc1N 5410365 RIKOSFPUUMMJCY-IWQZZHSRSA-N 266.260 1.830 30 40 CDEB CN(Cc1cnn(C)c1)c1ccc(C#N)cc1[N+](=O)[O-] 24586124 HYVOXSHBXBHSMA-UHFFFAOYSA-N 271.280 1.836 30 40 CDEB CS(=O)(=O)NC1CCN(Cc2ccc(C#N)cc2)CC1 14121847 OACZJEVXGIELNH-UHFFFAOYSA-N 293.392 1.072 30 40 CDEB N#CCCN1CCN(Cc2ccc3c(c2)CCO3)CC1 32751147 BVEGTGHMWAXDBE-UHFFFAOYSA-N 271.364 1.653 30 40 CDEB C[C@H]1CN(c2ccc(C#N)nc2)CCN1Cc1cnn(C)c1 2298029632 WONMMTBMFSABPT-ZDUSSCGKSA-N 296.378 1.397 30 40 CDEB N#Cc1ccc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)cn1 2298032727 ICUXVMBGQBGTBJ-STQMWFEESA-N 268.364 1.874 30 40 CDEB N#Cc1cccc(N2CCC(NC(=O)C3CCC3)CC2)n1 364289138 VJTMJNJEBDFRCM-UHFFFAOYSA-N 284.363 1.838 30 40 CDEB O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1Cl 344903 ANDYHDJPEUYKFP-YIXHJXPBSA-N 251.633 1.722 30 40 CDEB C#CCN1CCC(C(=O)N2CCc3ccccc3C2)CC1 52561047 SHRBJJSCPJQUIH-UHFFFAOYSA-N 282.387 1.917 30 40 CDEB COc1cc(C(=O)C[n+]2ccccc2)ccc1OC(C)=O 1667175 AYOSOPQFLZOTIR-UHFFFAOYSA-N 286.307 1.791 30 40 CDEB CCOC(=O)N1[C@H]2C=C[C@H](C=CC2=O)N1C(=O)OCC 1720389 CSRUFDMRRASNTJ-ZJUUUORDSA-N 280.280 1.264 30 40 CDEB COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCC#N 2834782 SUGCSCRUNZFTNC-UBKPWBPPSA-N 291.698 1.725 30 40 CDEB C/N=C1/NC(=O)[C@H](CC(=O)Nc2cc(C)ccc2C)S1 4980138 VWQRYLBEKYETMZ-NSHDSACASA-N 291.376 1.849 30 40 CDEB Cc1cc(CN2CCN(c3cc(C#N)ccn3)CC2)on1 44949617 BEFJOGXZRALVOV-UHFFFAOYSA-N 283.335 1.572 30 40 CDEB N#Cc1ncn(CC(=O)c2ccc3c(c2)CCCC3)n1 12933184 XQJYAQLYTCBJRV-UHFFFAOYSA-N 266.304 1.911 30 40 CDEB C=CCn1nnnc1Sc1ccc(C#N)cc1[N+](=O)[O-] 48893901 DRCCQYPJXLSUFC-UHFFFAOYSA-N 288.292 1.790 30 40 CDEB COc1ccc(/C(C)=N/Nc2[nH]c(=O)nnc2C)cc1 3947146 QVLVYCDBWBVCLX-OVCLIPMQSA-N 273.296 1.318 30 40 CDEB C=C(C(=O)OC)[C@@H]1Cc2cc(O)c(C(C)=O)cc2O1 14883241 DEHDOIFRZZNNNY-LBPRGKRZSA-N 262.261 1.628 30 40 CDEB biogenic,in-vitro CC(=O)[C@@]1(C)N(O)[C@H](C)C(c2cccs2)=[N+]1[O-] 7787390 AYARGMIJERENOD-HQJQHLMTSA-N 254.311 1.446 30 40 CDEB COCCOC[C@@H]1CCN(C(=O)C2(C#N)CCCC2)C1 81263143 LPLGEYTWDKMVLF-CYBMUJFWSA-N 280.368 1.582 30 40 CDEB C=CCN[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 19814863 MYLXPXWAEXFZJP-LBPRGKRZSA-N 260.293 1.103 30 40 CDEB N#Cc1ccc(OCCNCCn2cccn2)cc1 69974185 CHMLCQNTUKJMAA-UHFFFAOYSA-N 256.309 1.423 30 40 CDEB C#CCNC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 18891224 VYSSDCIEOGEXTM-UHFFFAOYSA-N 287.319 1.948 30 40 CDEB Cc1ccn(CC(=O)N2CCC(C)CC2)c(=O)c1C#N 95972093 QFQBQCGFHLNDHE-UHFFFAOYSA-N 273.336 1.287 30 40 CDEB C/N=C(/NCCC(=O)N(C)C)N[C@@H](C)c1ccc(C)o1 95959831 CENOPPNODSVONH-NSHDSACASA-N 280.372 1.292 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225651531 NBEMGHPOFWBOJO-MCIONIFRSA-N 279.361 1.262 30 40 CDEB C=CCOc1cccc(NC(=O)[C@@H]2C[C@H]2C(=O)O)c1 192925193 ZJKSZTGAEPFOFY-VXGBXAGGSA-N 261.277 1.911 30 40 CDEB C=CCN1CC[C@]2(CN(C(=O)c3ccc[nH]3)C[C@H]2C)C1=O 96201691 MJPALQUGGZOWGZ-MLGOLLRUSA-N 287.363 1.511 30 40 CDEB Cn1cc([C@@](C)(O)CNc2ccc(C#N)cc2F)cn1 96421040 KQTLAJUXFJCHGM-AWEZNQCLSA-N 274.299 1.750 30 40 CDEB N#Cc1cccc(CCNC(=O)N2CCC(CO)CC2)c1 252507959 WYJZMYURCQYWPV-UHFFFAOYSA-N 287.363 1.515 30 40 CDEB C=CCCS(=O)(=O)N1CCCC[C@@H]1c1nc[nH]n1 96496840 XOYVLBCDCRLJIK-SNVBAGLBSA-N 270.358 1.238 30 40 CDEB CN1CC[C@@]2(CCCN(C(=O)C3(C#N)CCCC3)C2)C1=O 1565544581 MIHQYYXQPROGDR-MRXNPFEDSA-N 289.379 1.541 30 40 CDEB COc1cc(=O)n2c3ccccc3n(C)c2c1C#N 1637177 UJOOTRLWVWKVKT-UHFFFAOYSA-N 253.261 1.671 30 40 CDEB CN1C(=O)C(=NNc2cccc(Cl)c2)C(=O)N(C)C1=O 4292792 JPAYTXPYNSESJH-UHFFFAOYSA-N 294.698 1.158 30 40 CDEB N#Cc1cccnc1N[C@@H](C(N)=O)c1ccccc1 42848434 CUHZCXWANBBEBK-GFCCVEGCSA-N 252.277 1.592 30 40 CDEB CCOC(=O)/C(Cc1nc2ccccc2nc1O)=N\O 104058263 GAAZLBOKNKDCQB-WJDWOHSUSA-N 275.264 1.271 30 40 CDEB Cc1ccc(C(=O)[C@H](C#N)C(=O)N2CCSCC2)s1 102759094 FEYOFNAULXPQLC-JTQLQIEISA-N 294.401 1.954 30 40 CDEB N#CCN(CC#N)C(=O)c1ccc(Cl)cc1F 58195873 ULFWEQKVUDXFQJ-UHFFFAOYSA-N 251.648 1.968 30 40 CDEB C[C@]1(N2CCCCC2)C[C@@]2(O)C(=[N+]1[O-])CCC/C2=N\O 100633959 DPWDKYYZDRKCND-YICFRCMRSA-N 281.356 1.289 30 40 CDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1ccncc1)CCO2 107720742 CAPRQFFQQXZEDW-KFWWJZLASA-N 288.347 1.656 30 40 CDEB COc1ccc(-n2ncc(C#N)c2/N=C/N(C)C)cc1 12861464 VWQPQCQGKQXEIL-MHWRWJLKSA-N 269.308 1.974 30 40 CDEB N#CCN(C(=O)c1cc(=O)[nH]c2ccccc12)C1CC1 63448479 OGEAJRQAUGWDID-UHFFFAOYSA-N 267.288 1.656 30 40 CDEB C=CCNC(=O)[C@@H](C)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 110662692 UQKDFNHIKZSGDL-UGUYLWEFSA-N 291.439 1.483 30 40 CDEB Cc1nnc2n1C[C@H](Nc1ccc(C#N)cn1)CC2 65542845 JARQQJFDEGFWHT-LLVKDONJSA-N 254.297 1.280 30 40 CDEB CC(=O)N[C@@H](C)c1ccc(C(=O)Cn2cnc(C#N)n2)cc1 14144365 MHJUUNJNQSIZOJ-JTQLQIEISA-N 297.318 1.230 30 40 CDEB N#C[C@@H](NC(=O)[C@H]1CCCO1)c1cnn(-c2ccccc2)c1 68398348 WWIYXXSUXYUMNP-HUUCEWRRSA-N 296.330 1.732 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccnc1 409408400 QHYGGZYYQPMYHP-ZDEQEGDKSA-N 267.288 1.223 30 40 CDEB COc1cc(O)cc(B2OC(C)(C)C(C)(C)O2)c1 196011231 CCAYVXOPUWTCNL-UHFFFAOYSA-N 250.103 1.700 30 40 CDEB CCO[C@@H]1C[C@H](/N=C(/O)N2CC(F)C2)C12CCOCC2 329977232 FYRHACZKKHXRME-NWDGAFQWSA-N 286.347 1.528 30 40 CDEB Cc1cccc(N2CCN(c3nccc(C#N)n3)CC2)c1 231895870 AANYMOKNWZYNJW-UHFFFAOYSA-N 279.347 1.983 30 40 CDEB CO[C@H](C/N=C(/N)N1CCOCC1)c1ccccc1Cl 97228176 OLBGXNSMXOSQGZ-CYBMUJFWSA-N 297.786 1.674 30 40 CDEB C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1ccncc1 96060508 HFRLJSLSFHNNAR-HNNXBMFYSA-N 299.378 1.512 30 40 CDEB N/C(=N/CC[S@](=O)Cc1ccccc1)N1CCCCC1 252510940 ZSAFQDSFTHLFHO-FQEVSTJZSA-N 293.436 1.736 30 40 CDEB O=[N+]([O-])c1ccc(-n2cccc2/C=N/n2cnnc2)cc1 139118 CIUCOPGBPPQZGC-LZYBPNLTSA-N 282.263 1.859 30 40 CDEB COc1cc(Cl)cc(/C=N/NC(N)=S)c1O 6793247 KZWITPAQMNBPDJ-UUILKARUSA-N 259.718 1.221 30 40 CDEB NC(=O)[N+](=CC(=S)Nc1ccccc1Cl)C(N)=O 16958357 PCBATRFKFAWWBO-UHFFFAOYSA-O 285.736 1.320 30 40 CDEB CS(=O)(=O)c1cc(Br)ccc1CCC=O 165595059 WENSGFVQMNJSCI-UHFFFAOYSA-N 291.166 1.984 30 40 CDEB N#Cc1ccc(N2C[C@@H]3CCCC[C@]3(CO)C2)cn1 1888843690 SQHVFVXZXXKQKG-SWLSCSKDSA-N 257.337 1.942 30 40 CDEB CC(C)(C)NC(=O)[C@H]1CCN(c2cc(C#N)ccn2)C1 1889070260 KFEUYNNJBCVNAI-LBPRGKRZSA-N 272.352 1.694 30 40 CDEB C=CCN1CCC[C@@]12CCCN(S(=O)(=O)C1CC1)C2 2055785448 XOCADRXFKIESIS-AWEZNQCLSA-N 284.425 1.595 30 40 CDEB N#Cc1ccc(N)cc1OCCCN1CCOCC1 31623749 OVIRSRMKWVYCTG-UHFFFAOYSA-N 261.325 1.242 30 40 CDEB COC(=O)/C(=N\Nc1ccc(OC)cc1)C(C)=O 100921343 DFVOTEBCUNOYQG-KAMYIIQDSA-N 250.254 1.225 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1ccccc1F 77852 BVWSRRSKGKWSCW-NSHDSACASA-N 265.240 1.060 30 40 CDEB CCOc1ccc(-c2nnn(CCC#N)n2)cc1OC 4183751 GUGMZDHODZSQSN-UHFFFAOYSA-N 273.296 1.661 30 40 CDEB CC(C)N1CCN(CC#Cc2ccccc2)C[C@H]1CCO 104527240 WBQKFXNHVZDIDZ-GOSISDBHSA-N 286.419 1.815 30 40 CDEB C=CCNC(=S)N[C@H](C)c1nnc2n1CCCCC2 25043067 XIKYSHJZHVVDEB-SNVBAGLBSA-N 279.413 1.716 30 40 CDEB N#C/C(=N\Nc1ccccc1)C(=O)NC[C@H]1CCCO1 26687834 HIMNUHHEKZWLDD-SLDGYZHNSA-N 272.308 1.273 30 40 CDEB Cc1ccc(/C=N/NC(N)=S)cc1Br 103658684 YNBGHGUVPRCTLQ-LFYBBSHMSA-N 272.171 1.925 30 40 CDEB CCC[C@H]1C[C@@](C)(/C(C)=N/NC(N)=S)OC1=O 13571406 XDJBIMVYDYECDX-NVGGYJSVSA-N 257.359 1.317 30 40 CDEB Cc1n[nH]c(NN=C2Cc3ccccc3C2)nc1=O 8045019 BDOOBJVLMVMIHS-UHFFFAOYSA-N 255.281 1.040 30 40 CDEB N#CCCN1CCC(NC(=O)NC2CCCCC2)CC1 69654639 MOGRFMFVYORWGG-UHFFFAOYSA-N 278.400 1.996 30 40 CDEB C#Cc1cccc(NC(=O)C/N=C(\N)NCC(C)C)c1 72272514 VBYVLGIHCHFEPI-UHFFFAOYSA-N 272.352 1.167 30 40 CDEB Cc1ccc(C#N)cc1NC(=O)N1C[C@H](CO)OC[C@@H]1C 95422465 FDDLMMKWDGEPAC-WCQYABFASA-N 289.335 1.480 30 40 CDEB N#Cc1cccc(Cl)c1NCCCc1n[nH]c(=O)[nH]1 89768074 LQXKSSCNMHEELS-UHFFFAOYSA-N 277.715 1.668 30 40 CDEB CC(=O)C1=C(C)NC(=N)N[C@H]1c1cccc([N+](=O)[O-])c1 408731088 KKCJLBBLLSVFBO-LBPRGKRZSA-N 274.280 1.626 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C#N)COC 225633060 MIIJULDGEAZMMF-BFHYXJOUSA-N 279.361 1.743 30 40 CDEB CCCN/C(=N/C)NC[C@@H](O)c1cc(OC)ccc1OC 73503901 PZIHFVIHRYWYOS-CYBMUJFWSA-N 295.383 1.312 30 40 CDEB CNC(=O)O/N=C\c1cccc(/C=N\OC(=O)NC)c1 16982356 KIOYWXUNHNOSNB-DUGOVBPYSA-N 278.268 1.066 30 40 CDEB Cc1cc(N2CCN(c3cccnc3C#N)CC2)ncn1 1889091516 KZMFCGBGGCQMRJ-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB O=C1C[N+]2(Cc3ccccc3[N+](=O)[O-])CCC1CC2 1819583 ZZVZNVWBYXKUPD-UHFFFAOYSA-N 261.301 1.904 30 40 CDEB Cn1nccc1[C@@H]1C2=C(CCCC2=O)Nc2ncnn21 20607183 BOJDOYUOGUXVBK-GFCCVEGCSA-N 270.296 1.034 30 40 CDEB COC(=O)C1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 32533762 XCCGSCFBAIVQNO-UHFFFAOYSA-N 289.291 1.856 30 40 CDEB C=CCc1ccccc1OC[C@H](O)CN1CCOCC1 19228763 BKDPODVOOWQEGE-OAHLLOKOSA-N 277.364 1.487 30 40 CDEB in-vivo C#CCNc1ccccc1C(=C\C)/C=C1/NC(=O)NC1=O 6947077 MBUNJRDXBZLTFE-UKSFOEMVSA-N 281.315 1.858 30 40 CDEB COC(=O)c1ccsc1NC(=O)CC(C#N)C#N 1394198 OVYIAIYVVQKTAU-UHFFFAOYSA-N 263.278 1.527 30 40 CDEB C=CCn1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O 3251775 LZVGZKBKWHGNTP-UHFFFAOYSA-N 298.273 1.982 30 40 CDEB CC(C)(C)CC(=O)N1CCC(=NN2CCOCC2)CC1 60418290 DEYKOTSZZVCOPR-UHFFFAOYSA-N 281.400 1.733 30 40 CDEB CNCC1CCN(C(=O)c2ccc(C#N)cc2)CC1 63159432 RGXIQHACEYTCQU-UHFFFAOYSA-N 257.337 1.630 30 40 CDEB C[C@H](NC(=O)N[C@H](C)c1nncn1C)c1ccc(C#N)cc1 65440467 WPGUEOYZKMGSPO-WDEREUQCSA-N 298.350 1.808 30 40 CDEB CN(C(=O)CN1CCC(c2cn[nH]c2)CC1)C(C)(C)C#N 65514451 CMMYDMATDNEQBY-UHFFFAOYSA-N 289.383 1.350 30 40 CDEB COc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1 19791570 VTNZUROOVLDITC-UHFFFAOYSA-N 298.350 1.665 30 40 CDEB CC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1ccc([N+](=O)[O-])o1 408732276 TVJXSJMMGXGRFY-LLVKDONJSA-N 289.251 1.122 30 40 CDEB C#CCNC(=O)C[C@H](NC(C)=O)c1ccccc1OCC 69898959 AHWRNSQFVHOPJU-AWEZNQCLSA-N 288.347 1.402 30 40 CDEB Fc1cc(/C=N/n2cnnc2)ccc1N1CCCC1 409096837 GSSKUOMBCVKECB-CAOOACKPSA-N 259.288 1.900 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)CO 218353263 KGUMWQRDFQENCP-XQQFMLRXSA-N 299.779 1.743 30 40 CDEB COc1ccc(OC)c(-c2cc[nH]c(=O)c2C#N)c1 49845927 QRYUHOKPCNLHND-UHFFFAOYSA-N 256.261 1.931 30 40 CDEB COC(=O)[C@@H]1C[C@H](O)[C@H](N(C)Cc2ccc(C#N)cc2)C1 96444992 XORZERFBBBOXQA-ZNMIVQPWSA-N 288.347 1.303 30 40 CDEB O=C(C[C@H]1CSCCS1)NCC#Cc1ccccn1 95450238 BHTWYRWUTNUTFC-ZDUSSCGKSA-N 292.429 1.788 30 40 CDEB N#Cc1ccc([N+](=O)[O-])c(NC[C@]2(O)CCOC2)c1 183947314 ITPRDWUMEJFILF-GFCCVEGCSA-N 263.253 1.030 30 40 CDEB C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C[C@H](O)O[C@H](O)[C@]3(C)C[C@@H]12 5208642 PYINVOHSOZSEPB-XGRDMXKUSA-N 282.336 1.194 30 40 CDEB CC(C)=CCC/C(C)=C\C=N/NC(=N)N[N+](=O)[O-] 16891253 UYMHSIPNTXHDAL-VQHBBHOASA-N 253.306 1.971 30 40 CDEB CCC1(c2ccccc2)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 16941778 ILRPWOPPXDULGY-ODOQXGPZSA-N 267.288 1.270 30 40 CDEB CCC(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2 4275208 HVOOIWPCUAFKRT-UHFFFAOYSA-N 277.349 1.873 30 40 CDEB N#Cc1ccncc1NC1CCN([C@@H]2CCOC2)CC1 91744566 HKNXDQPZEDEPTN-CQSZACIVSA-N 272.352 1.618 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccoc2)cc1 1579541 ACDKCZVZSMMCKQ-MDWZMJQESA-N 264.306 1.900 30 40 CDEB C=CCN1CCO[C@@H]2CCN(C(=O)C(C)(C)C)CC[C@H]21 2055730072 WWUUADNWKRUCFG-ZIAGYGMSSA-N 280.412 1.910 30 40 CDEB Cc1cc(N2CCN(c3cc(C#N)ccn3)CC2)nc(C)n1 40497112 LSQPVRCHIYFCGE-UHFFFAOYSA-N 294.362 1.687 30 40 CDEB C=CCN1CCN(C(=O)Cc2ccccc2C)CC1 20418448 FQPCYYRIQOMXNS-UHFFFAOYSA-N 258.365 1.868 30 40 CDEB C=CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 32843341 COWHHZZWUVWGBP-CYBMUJFWSA-N 290.338 1.980 30 40 CDEB Cc1cc(NCCNc2ccc(C#N)cn2)nc(C)n1 32923415 KGBZSRHNICVWOC-UHFFFAOYSA-N 268.324 1.884 30 40 CDEB COc1cc(C(=O)C(C#N)C#N)cc(OC)c1OC 980223 SPKVLHRSHXPCRN-UHFFFAOYSA-N 260.249 1.558 30 40 CDEB Brc1ccc(/C=N/n2cncn2)cc1 4738498 DGFOBXHNKWDKRC-LFYBBSHMSA-N 251.087 1.923 30 40 CDEB CCNC(=S)N/N=C/c1cc(O)ccc1[N+](=O)[O-] 107738971 GLTYVIGMNZYPEF-WUXMJOGZSA-N 268.298 1.118 30 40 CDEB CSc1nc(C)cc(=O)n1/N=C/c1ccc([N+](=O)[O-])o1 1407255 PGCZFWXCWQBILS-WUXMJOGZSA-N 294.292 1.657 30 40 CDEB CC1(C)CC(=O)C2=C(C1)O[C@]1(O)C[C@H]2[C@@H]2CO[C@@H]1O2 100151091 LHWPRPYLBVTRHV-SKVKQCJPSA-N 266.293 1.110 30 40 CDEB N#CCN(C(=O)c1ccc2c(c1)OCCCO2)C1CC1 58392370 LATLTXXZCXQPEZ-UHFFFAOYSA-N 272.304 1.976 30 40 CDEB CN(C(=O)CO/N=C(/N)c1cccs1)C1CC1 49065765 WDUHEZGPKDBTEL-UHFFFAOYSA-N 253.327 1.006 30 40 CDEB C=CCSc1nnc(NC(=O)c2csnn2)s1 9250847 ROMMWOPXMATFNE-UHFFFAOYSA-N 285.379 1.920 30 40 CDEB N=C(N)N/N=C(/c1ccccc1)[C@H](O)c1ccccc1 4758761 WWAOFHSLGLQJRO-VVTMIQRTSA-N 268.320 1.607 30 40 CDEB N#C[C@@H](NC(=O)[C@@H]1CCCO1)c1cnn(-c2ccccc2)c1 68398344 WWIYXXSUXYUMNP-CABCVRRESA-N 296.330 1.732 30 40 CDEB CC#CCCN1C(=O)C(=O)N([C@H](C)c2ccccc2)C1=O 97142123 FISWKVMUXGOCHZ-GFCCVEGCSA-N 284.315 1.952 30 40 CDEB C#CCn1nnnc1-c1ccc(Br)cc1 8297622 YKUUQJBHPGJXIT-UHFFFAOYSA-N 263.098 1.736 30 40 CDEB Cc1cc(C)c(CNc2ncccc2C#N)c(=O)[nH]1 72304076 GDVZOKSDGUVWOQ-UHFFFAOYSA-N 254.293 1.871 30 40 CDEB C=CCNC(=O)N1CCOC[C@H]1C[C@H](O)c1ccccc1 84638134 HZWCABREKVNWEK-CABCVRRESA-N 290.363 1.707 30 40 CDEB COC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 217975107 JPWLXALDABDKRK-VXGBXAGGSA-N 251.307 1.389 30 40 CDEB COC(=O)c1ccc(OCCN(C)CC#N)c(Cl)c1 75711819 HEIDUBKDRFLGCZ-UHFFFAOYSA-N 282.727 1.961 30 40 CDEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/C(=O)NC(N)=O 39738111 MLLMQXXORLUJQT-JECSYBRNSA-N 250.298 1.133 30 40 CDEB C=C(Br)CNC(=O)N1CC[C@H](C)[C@@H]1CO 190402694 VPRZYJFNPQTTEF-CBAPKCEASA-N 277.162 1.307 30 40 CDEB CN(C)/C(N)=N/C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 97371828 XLLXRBCUWDDBBR-JTQLQIEISA-N 270.377 1.120 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@H]1C=O 242723009 YBBDUTHAQPKKSK-QJPTWQEYSA-N 256.298 1.541 30 40 CDEB CCN1CCN(c2nn(-c3cccc(C)c3)nc2C#N)CC1 256048140 QZTNOUOUBJOVAU-UHFFFAOYSA-N 296.378 1.589 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1cc(SC)ccc1C 103508173 HYGUGMNARKTVTH-NSHDSACASA-N 262.334 1.785 30 40 CDEB CN(CC/C(N)=N/O)C(=O)c1ccc(Cl)cc1 6178138 BKCAHURENGRMEC-UHFFFAOYSA-N 255.705 1.549 30 40 CDEB C=CCN1C(=O)NC(=O)/C(=C\C=C\c2ccco2)C1=O 459375 FNGPAWUJUYIFTA-RBMCBPMHSA-N 272.260 1.484 30 40 CDEB NC(=S)N/N=C(\c1ccccc1)c1ccccn1 5772293 DJSSWOPZTQTBBW-FOWTUZBSSA-N 256.334 1.667 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccccc1O 13483091 SFXLNOZIEDRHBR-KVWSHJLASA-N 296.326 1.923 30 40 CDEB O=S(=O)(O)C1=C/C(=N\Cl)C=C/C1=N\Cl 17994222 INQDWUKHDGDYES-DHPVUTNOSA-N 255.082 1.518 30 40 CDEB C=CCN1C(=O)C(=O)N(Cc2cc(C)cc(C)c2)C1=O 10109459 YGOUUDMOJDHCKL-UHFFFAOYSA-N 272.304 1.780 30 40 CDEB CC(C)(C)NC(=O)[C@@H]1CCN(c2ncccc2C#N)C1 1889070215 CCLCPNLSXGUJNF-GFCCVEGCSA-N 272.352 1.694 30 40 CDEB C[C@H](C[S@](C)=O)N(C)c1ccc([N+](=O)[O-])c(C#N)c1 225601886 ZJDCIQJVIRJVMS-HOGDKLEQSA-N 281.337 1.670 30 40 CDEB Cc1ncsc1C(=O)NC1CCN(CCCC#N)CC1 51099904 UMCHTAQPKXJJRG-UHFFFAOYSA-N 292.408 1.950 30 40 CDEB CC(=O)N[C@@H](C(=O)OCc1ccc(C#N)cc1)C(C)C 12345267 HXMSWBGJGUXFTE-CQSZACIVSA-N 274.320 1.762 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@@H]12 4982968 ZVLOPMNVFLSSAA-XKEOVMKSSA-N 262.305 1.246 30 40 CDEB Cc1[nH]nc2c1C(=O)C=C(N(CCO)c1ccccc1)C2=O 8652868 KEHHDNNSUKAQBU-UHFFFAOYSA-N 297.314 1.480 30 40 CDEB CC1(C)OB(c2cnc3ncccc3c2)OC1(C)C 170024928 OEDLJVLIVKMVMI-UHFFFAOYSA-N 256.114 1.929 30 40 CDEB C=CCNC(=O)/C(C#N)=N/Nc1ccc(CC)cc1 2663370 VLIURKSIXRSTCR-QGOAFFKASA-N 256.309 1.843 30 40 CDEB N/C(=N\OS(=O)(=O)c1ccccc1)c1ccncc1 3905227 BYMCEYLGDPMQBA-UHFFFAOYSA-N 277.305 1.107 30 40 CDEB N#Cc1ccc(NC[C@H]2CN(C3CC3)CCO2)nc1 69897648 FMDVVTCIUUQRBH-ZDUSSCGKSA-N 258.325 1.228 30 40 CDEB C[C@H](c1ccccn1)N(C)CC(=O)N[C@@](C)(C#N)C1CC1 97022600 FWPSHEKRYAWFPA-WBMJQRKESA-N 286.379 1.883 30 40 CDEB CC[C@H]1CN([C@H](C(N)=O)c2ccc(C#N)cc2)CCS1 72862985 IGQHUUNQJBYUPB-KBPBESRZSA-N 289.404 1.912 30 40 CDEB CCOc1ccc(/C=N\NC(=N)N)cc1OCC 31613748 ZBAOBICPJQGYLN-NVNXTCNLSA-N 250.302 1.301 30 40 CDEB Cn1ccnc1Cn1c(C#N)cc(N)c1N1CCCCC1 225865283 DGSNEPTYUHVNRC-UHFFFAOYSA-N 284.367 1.714 30 40 CDEB N#CCc1cccc(C(=O)N2CCCC[C@H]2C(=O)O)c1 195530678 GHWCSQGTBCUFGJ-ZDUSSCGKSA-N 272.304 1.832 30 40 CDEB CC(C)(C/N=C(/N)N1CCOCC1)Oc1ccccc1 195535124 MGIIRCPWMKYMPP-UHFFFAOYSA-N 277.368 1.491 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)C=O)cc1 242701700 WKSJFMPALQZIIK-MCIONIFRSA-N 277.345 1.468 30 40 CDEB CN(Cc1cccc(C#N)c1F)Cc1ncnn1C 95454777 OZYPBHQGMVECJK-UHFFFAOYSA-N 259.288 1.458 30 40 CDEB N#CC(=O)C(=NNc1ccccc1Cl)C(=O)C#N 1554503594 PMGPLEMGFWMPLE-UHFFFAOYSA-N 260.640 1.293 30 40 CDEB Cc1nc2sc(C#N)c(N)c2c(C)c1CC(=O)O 1774141576 XJPXVKXSHQAQQA-UHFFFAOYSA-N 261.306 1.994 30 40 CDEB C=CCCC1([C@@H](C)CC)C(=O)NC(=S)NC1=O 16921245 SDDQJRCPLZUPGS-QMMMGPOBSA-N 254.355 1.516 30 40 CDEB CCC(C#N)(C#N)[C@@H](Cc1cncn1C)C(=O)OC 345848 SSWCXTCVSYENNR-NSHDSACASA-N 260.297 1.195 30 40 CDEB CC1=C(S(=O)(=O)O)C(=O)c2ccccc2C1=O 1684061 CCNSMHDXCPIGRN-UHFFFAOYSA-N 252.247 1.227 30 40 CDEB Cn1cc(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)cn1 42251449 ISTAZTHZNOBGGO-UHFFFAOYSA-N 283.284 1.253 30 40 CDEB Cc1nc2c(cnn2C)c(=O)n1/N=C/c1ccccc1 984692 BPZHNTNWZOTRKZ-LZYBPNLTSA-N 267.292 1.321 30 40 CDEB N=C(N)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 1406778 KWVCUZMSGMUFDE-FRKPEAEDSA-N 272.264 1.462 30 40 CDEB Cn1c(C(=O)N2CC[C@H]3O[C@@H]3C2)cc2cc(F)ccc21 103719090 OOKDZFQLODGDJD-ZIAGYGMSSA-N 274.295 1.931 30 40 CDEB CN(CCC#N)C(=O)CSc1ccc(O)cc1 38078887 IYZIOSVXQBMUIC-UHFFFAOYSA-N 250.323 1.856 30 40 CDEB N#CCN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O 4042306 PPBGTLNVLPPHFQ-UHFFFAOYSA-N 277.667 1.154 30 40 CDEB NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1N 4207229 YOBDRRWDOSBBDH-UHFFFAOYSA-N 290.323 1.335 30 40 CDEB CCN(Cc1cnn(C)c1)C(=O)C#Cc1ccccc1 81597265 KBHVNTKNAZBLII-UHFFFAOYSA-N 267.332 1.820 30 40 CDEB CC[C@H](C#N)NC(=O)CCNC(=O)OCC(F)(F)F 69439489 KLEQVNVYRGAJMN-SSDOTTSWSA-N 281.234 1.083 30 40 CDEB C=CCn1cnc2sc(C(=O)O)c(C)c2c1=O 19992288 RTIIUKGOIOGRSN-UHFFFAOYSA-N 250.279 1.651 30 40 CDEB N#Cc1cccc(OCCN2CC(n3cccn3)C2)c1 72267677 RLPXXKCEFQSJKD-UHFFFAOYSA-N 268.320 1.690 30 40 CDEB CCc1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)n1N 70462477 HVGTXFQIVHLNAU-UHFFFAOYSA-N 290.308 1.485 30 40 CDEB CC(C)CNC(=S)N/N=C\c1ccc(N)cc1 33668828 OYRMBWQIWOOKOD-NVNXTCNLSA-N 250.371 1.723 30 40 CDEB CCOC(=O)C1(O)CCN(Cc2cccc(C#N)c2)CC1 81017700 WAJRYMHUZSSTHV-UHFFFAOYSA-N 288.347 1.448 30 40 CDEB C#Cc1cccc(NC(=O)CN[C@H](CO)C(C)C)c1 195565768 FUPFJCOXCIQRKH-CQSZACIVSA-N 260.337 1.213 30 40 CDEB C[C@H]1CN(C)CCN1c1ccc(Cl)c(C#N)n1 96453677 WFXUVOFLDFVDPM-VIFPVBQESA-N 250.733 1.747 30 40 CDEB N#CC1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1 57930634 HTKCQDPITJWHOJ-UHFFFAOYSA-N 286.303 1.889 30 40 CDEB CCN1C(=O)/C(=C/c2ccco2)S/C1=N\n1cnnc1 12858809 IKEMEABPXADHDH-JZTWXJFTSA-N 289.320 1.627 30 40 CDEB Cn1c(CN2CCN(CCO)CC2)c(C#N)c2ccccc21 20065753 CJBMJRZOKRFJSF-UHFFFAOYSA-N 298.390 1.160 30 40 CDEB O=C1C(Cl)=C(NCCOCCO)C(=O)c2ccccc21 100399076 BUVBEBMDNBYKFT-UHFFFAOYSA-N 295.722 1.115 30 40 CDEB CCCCNC(=O)C[C@@H]1S/C(=N\CC)N(CC)C1=O 100622759 MVXUPXZUORBHGL-DZOVYVGFSA-N 285.413 1.633 30 40 CDEB CCc1c(C(=O)OC)nn(-c2ccc(C)cc2)c(=O)c1C#N 155511 OWXOXSMPECPOMX-UHFFFAOYSA-N 297.314 1.762 30 40 CDEB C=C(C)[C@H](O)[C@H](O)c1cc2ccc(=O)oc2cc1OC 1755667 PMZIJDMODGMWOR-LSDHHAIUSA-N 276.288 1.772 30 40 CDEB biogenic C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1ccccc1 57312761 ZCWWWQHYSNNKIK-DZGCQCFKSA-N 272.348 1.898 30 40 CDEB C[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519876 AYGZAZKRSNLWKO-RNFRBKRXSA-N 297.361 1.993 30 40 CDEB N#Cc1ccccc1NC(=O)C[C@@H]1SC(=N)NC1=O 4275518 WCJFRXOXPYAAJG-VIFPVBQESA-N 274.305 1.053 30 40 CDEB C=CCN1C(=O)c2ccc(C(=O)NC3CC3)cc2C1=O 8077207 VGUMIIDMZRJGQD-UHFFFAOYSA-N 270.288 1.361 30 40 CDEB C=C(C)CSc1n[nH]c(=O)n1C[C@@H]1CCCO1 68903478 ZTJQBPDTRIZCRL-VIFPVBQESA-N 255.343 1.419 30 40 CDEB C[C@H](OC(=O)COc1ccccc1C#N)C(=O)NC1CC1 8142881 YXIRNBYAGLVTHB-JTQLQIEISA-N 288.303 1.147 30 40 CDEB CN(C)C[C@@H]1CN(Cc2ccc(C#N)cc2F)CCO1 69819904 DAVLFACLQOGMEV-CQSZACIVSA-N 277.343 1.460 30 40 CDEB CN(CCC#N)S(=O)(=O)c1ccc(Cl)s1 9726301 FIGIVEFBLFSRLL-UHFFFAOYSA-N 264.759 1.936 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)C=O 218497272 XYWTZZLAQQOJSK-TUAOUCFPSA-N 267.281 1.045 30 40 CDEB COCCOc1ccc(C/N=C(/N)N2CCCCC2)cn1 97212315 MACAHAWIUOUWNI-UHFFFAOYSA-N 292.383 1.407 30 40 CDEB CCN(CC)c1nn(-c2ccccc2[N+](=O)[O-])nc1C#N 256045753 AVHDCEDGUKZFQT-UHFFFAOYSA-N 286.295 1.893 30 40 CDEB O=C(NCC#CCN1CCCCC1)c1ccccn1 85470564 TVPOLXZNWYITEW-UHFFFAOYSA-N 257.337 1.301 30 40 CDEB C#CCNC(=O)N1CCN([C@@H](C)c2ccccn2)CC1 97378381 ZKSLBKJOIYBOQB-ZDUSSCGKSA-N 272.352 1.103 30 40 CDEB C=CCNC(=O)NC(=O)CN1CCC[C@H]1c1ccsc1 40528261 NFYJIHKUZILOOH-LBPRGKRZSA-N 293.392 1.897 30 40 CDEB N#CC1(c2cc(Br)ccn2)CC(=O)C1 1776011124 PVZZKNKHUVMPLE-UHFFFAOYSA-N 251.083 1.968 30 40 CDEB O=[N+]([O-])c1cc/c(=N/N=C/c2ccccc2O)[nH]c1 1675266 WBHPJBOSCFRQFT-VGOFMYFVSA-N 258.237 1.563 30 40 CDEB CCC[C@H]1NC(=O)N(Cc2ccccc2C#N)C1=O 15555000 WUJZJVFNPHNHNN-GFCCVEGCSA-N 257.293 1.779 30 40 CDEB C#CCNC(=O)c1ccc(F)cc1Br 19502165 POMLIUHJLORDDC-UHFFFAOYSA-N 256.074 1.951 30 40 CDEB O=S1(=O)N=C(N/N=C/c2ccco2)c2ccccc21 84526 YFQPMVGQAGVRMT-MDWZMJQESA-N 275.289 1.352 30 40 CDEB CC(=O)NCCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 102397598 MAVHWDVUXGVJRF-VGOFMYFVSA-N 299.714 1.899 30 40 CDEB COc1ccc([C@@H](C#N)c2cncc3nncn23)cc1OC 1099612 PTFHEQCYYDFJSI-LLVKDONJSA-N 295.302 1.797 30 40 CDEB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1ccccc1C#N 61721768 HRJIVQUOAHVIQB-WDEREUQCSA-N 258.277 1.854 30 40 CDEB N#Cc1cnn(C(=O)C2=NO[C@@H](c3ccccc3)C2)c1N 57556824 SNSCBQHYBPQLRK-GFCCVEGCSA-N 281.275 1.495 30 40 CDEB C[C@@H](C[S@@](C)=O)N(C)Cc1cc(F)ccc1C#N 97161741 MEFNTDLELFITDU-YPMLDQLKSA-N 268.357 1.896 30 40 CDEB CCN(CC#N)CC(=O)Nc1ccsc1C(=O)OC 58004330 DRZQFRIOOZSFET-UHFFFAOYSA-N 281.337 1.319 30 40 CDEB C=CCNC(=O)N[C@@H](C)C(=O)NCc1ccccc1 49338853 CXFPKSDAWAKPJQ-NSHDSACASA-N 261.325 1.177 30 40 CDEB CCc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1 6356165 DSSWJKBHIHRUMZ-OZYJXZHSSA-N 251.351 1.855 30 40 CDEB C=CCNC(=O)[C@H](C)Oc1cc([N+](=O)[O-])ccc1OC 15395015 WAGPKJIEPGKHOZ-VIFPVBQESA-N 280.280 1.673 30 40 CDEB N#Cc1ccc(NC[C@H](Cc2ccc(F)cc2)C(N)=O)cn1 91481291 HCNJVMBQAPBHBI-LBPRGKRZSA-N 298.321 1.848 30 40 CDEB COc1ccc([C@H](C#N)N2CCOCC2)c(OC)c1 19934763 IGPRYJRYNXNKDJ-ZDUSSCGKSA-N 262.309 1.601 30 40 CDEB C[C@@H](O)CN1CCN(c2cccc(F)c2C#N)CC1 69661841 TXCFNDMSBISTOM-LLVKDONJSA-N 263.316 1.200 30 40 CDEB CCc1nnc2n1CCN(c1cccc(F)c1C#N)C2 69776672 WKXJVQCSIHYMCT-UHFFFAOYSA-N 271.299 1.871 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)Nc1cc[nH]n1 70430739 XNVSJCRSIDSLLI-UHFFFAOYSA-N 262.294 1.391 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCSC[C@@H]1CO 95980020 WTAWHSVWTJNWSL-NSHDSACASA-N 279.321 1.381 30 40 CDEB COCc1nn(Cc2cccc(F)c2)c(N)c1C#N 225841772 KGWKJORGZRVUMQ-UHFFFAOYSA-N 260.272 1.671 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(Cl)cc1 225664738 COSXVMMEHCTKAV-GMTAPVOTSA-N 258.726 1.666 30 40 CDEB Cc1nccn1CCNC(=O)c1cccc(C#N)c1 49460726 WJBWXDPXNGRVLY-UHFFFAOYSA-N 254.293 1.493 30 40 CDEB N#Cc1cccnc1OC1CCN(C(=O)c2ccno2)CC1 96102841 COPBFWUMBLWEDD-UHFFFAOYSA-N 298.302 1.625 30 40 CDEB C=CCOCc1cncc2c1CCN(C(=O)N(C)C)C2 96059301 JPQDDSLUJIGVNW-UHFFFAOYSA-N 275.352 1.824 30 40 CDEB CC#CCN1CCOC[C@@H]1CC(=O)c1ccccc1 97095923 PMQWTVAPHWEVBX-HNNXBMFYSA-N 257.333 1.984 30 40 CDEB C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)O[C@]13CC[C@@](C)(O)[C@@H]23 299817558 IFWNFKWDSMXFLK-SCHIXGKNSA-N 264.321 1.567 30 40 CDEB biogenic,in-vitro C=CCCS(=O)(=O)N1CCO[C@H](Cc2ccccc2)C1 95988858 ADRFIKCGEYGHON-OAHLLOKOSA-N 295.404 1.836 30 40 CDEB COC(=O)[C@H]1C[C@H]1C(=O)N(CCC#N)c1ccccc1 78999939 WTMPMHJHDBKRQY-OLZOCXBDSA-N 272.304 1.742 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCC[C@@H]1CN 89091640 UALXBOOGQHUKGK-CHWSQXEVSA-N 293.392 1.272 30 40 CDEB N#CCc1nn(-c2ccccc2)c2ncnc(N)c12 1628381 NCVILFMSROPJJB-UHFFFAOYSA-N 250.265 1.464 30 40 CDEB Cn1nnnc1/N=C(\O)c1ccc([N+](=O)[O-])c(Cl)c1 6861573 TVSDDZNXXXFSPY-UHFFFAOYSA-N 282.647 1.408 30 40 CDEB CC(C)COC(=O)N1CCCN([C@@H](C)C#N)CC1 97085887 QHUXLXWUCGMFLR-LBPRGKRZSA-N 253.346 1.699 30 40 CDEB CC[C@H]1CN(CC(=O)N(CC)C[C@H](C)C#N)CCS1 107145951 RMAYFYPUIHDVNX-OLZOCXBDSA-N 283.441 1.822 30 40 CDEB CN(C)C(=O)[C@H]1CCCN1c1ccc([N+](=O)[O-])cc1C#N 12644803 ZPQQJTQUCFOKFZ-CYBMUJFWSA-N 288.307 1.523 30 40 CDEB N#Cc1cccc(NC(=O)c2cnn3cccnc23)c1 12781606 OQGVLZVLZJKXDR-UHFFFAOYSA-N 263.260 1.853 30 40 CDEB CC1=NN(c2ccccc2)C(=O)[C@@H]1[n+]1ccccc1 100988551 PEJGBRMQDFIIKT-CQSZACIVSA-N 252.297 1.938 30 40 CDEB C=CCNC(=O)c1ccc(NCC[C@@H]2CCCO2)nc1 95395877 ACCVRXHUAQNUGI-ZDUSSCGKSA-N 275.352 1.978 30 40 CDEB C#CCNC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C 45903190 VLIXJXKUEQGZRH-ZDUSSCGKSA-N 273.336 1.582 30 40 CDEB CS(=O)(=O)/N=C(\O)c1cc(-c2cccc(Cl)c2)n[nH]1 48480863 AXBVBKOQIGQOSM-UHFFFAOYSA-N 299.739 1.994 30 40 CDEB CCNC(=O)C1=C2c3ccccc3CC(C)(C)N2C(=O)C1=O 3622984 NQHWLRUWOCFEQH-UHFFFAOYSA-N 298.342 1.280 30 40 CDEB C=C(Cl)CN1C(=O)C(=O)N(c2ccc(OC)cc2)C1=O 9048518 TYUWWVXPZCBAOE-UHFFFAOYSA-N 294.694 1.743 30 40 CDEB N#Cc1cc(N[C@H]2CCC[C@@H](C(N)=O)C2)ccc1[N+](=O)[O-] 97144908 SAXIKHMPGZSJSZ-KOLCDFICSA-N 288.307 1.922 30 40 CDEB CNC(=S)N/N=C(\C)Cc1ccc(OC)cc1 5415063 QKSZMNXYLQSJKQ-NTEUORMPSA-N 251.355 1.708 30 40 CDEB C[C@@H](O)CN1CCN(Cc2cc(C#N)ccc2F)C[C@H]1C 71864407 WZVATMDGTVDCRL-CHWSQXEVSA-N 291.370 1.584 30 40 CDEB N#Cc1cnn(C(=O)c2ncoc2-c2cccs2)c1N 71886683 IHKDGKUELAAXHM-UHFFFAOYSA-N 285.288 1.742 30 40 CDEB COC[C@H](C)N1CCN(c2ccc(C#N)cn2)CC1 69899874 LXZBQHHHOZIKOA-LBPRGKRZSA-N 260.341 1.110 30 40 CDEB NC(=NO)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1 409177709 HYNNPNBFHGTCGX-UHFFFAOYSA-N 285.259 1.920 30 40 CDEB C=C(C)CN1CCN(C(=O)c2cc(C3CC3)nn2C)CC1 72398298 KCAKMYOROQDEKQ-UHFFFAOYSA-N 288.395 1.631 30 40 CDEB CC(=O)C1=C(C)N/C(=N\C#N)N[C@@H]1c1ccc([N+](=O)[O-])cc1 72467760 GJTQNRWCBHINSX-CYBMUJFWSA-N 299.290 1.529 30 40 CDEB N#Cc1cc(N)c(Br)n1C[C@H]1CCCO1 225889433 MANBFAACAYHGSL-MRVPVSSYSA-N 270.130 1.883 30 40 CDEB COc1ccccc1-c1cc2c(=O)n(CC#N)ccn2n1 90610212 KJRCTMQWEIXGNJ-UHFFFAOYSA-N 280.287 1.695 30 40 CDEB C=CCN1CC[C@H]2OCCC[C@]2(COCC(=O)N(C)C)C1 96065043 YNIWLIHBTRUNIP-GDBMZVCRSA-N 296.411 1.148 30 40 CDEB C(#CC1CCNCC1)c1cc(Nc2ccccn2)ncn1 257216110 CTDBUOGWPWHDBH-UHFFFAOYSA-N 279.347 1.966 30 40 CDEB Cc1ccc(-n2c(/N=C\N(C)C)cc(=O)n(C)c2=O)cc1 103032351 YNQQENAVLBHHDH-YBEGLDIGSA-N 286.335 1.066 30 40 CDEB C[C@@H](C1CC1)N(CCC#N)C(=O)c1ncccc1O 195570951 LYRJFQFSZGOSSD-JTQLQIEISA-N 259.309 1.942 30 40 CDEB COc1ccc(-n2cccc2/C=N/NC(N)=S)cc1 566215 USNTZROMENNFBG-OQLLNIDSSA-N 274.349 1.653 30 40 CDEB NC(=S)N/N=C1\COC(C(F)(F)F)(C(F)(F)F)C1 5566481 WMMPKXLSVNHQSQ-CQPUUCJISA-N 295.208 1.459 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1nccn1C 22112024 ZCGHZHLNCVEEMX-ZWNOBZJWSA-N 280.397 1.955 30 40 CDEB CC(C)N(C(=O)Cn1cnc(C#N)n1)C1CCCCC1 14144111 PJXVRTPCUJIISS-UHFFFAOYSA-N 275.356 1.719 30 40 CDEB N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)C21CCCCC1 4726874 XDXVEWOTYAXUFQ-OLZOCXBDSA-N 272.308 1.042 30 40 CDEB C[C@H](C#N)Sc1nnnn1CCc1cccs1 40477660 ZNNNWPXZMTUTSO-MRVPVSSYSA-N 265.367 1.981 30 40 CDEB CC(C)(C)NC(=O)CO/N=C(\N)Cc1ccccc1 40554238 YWARITQUVXDSLP-UHFFFAOYSA-N 263.341 1.433 30 40 CDEB C#C[C@H](C)OC(=O)c1cc(OC)c(OC)c(OC)c1 97598447 MTNVALLFLXCTOR-VIFPVBQESA-N 264.277 1.891 30 40 CDEB N#C[C@@]1(NC(=O)CSCc2ccccn2)CCSC1 58357696 SXSRKUWUALWMDH-ZDUSSCGKSA-N 293.417 1.830 30 40 CDEB C#CCNC(=O)COc1ccc(CC=C)cc1OC 45903141 KSZQBLSAOLKWCN-UHFFFAOYSA-N 259.305 1.552 30 40 CDEB Cc1nn(C)c(C)c1/C=N/NC(=S)NC[C@@H]1CCCO1 8285303 SULJTBPUVXHQGA-UXYFDLPDSA-N 295.412 1.014 30 40 CDEB CCCc1nc2c3ccccc3n(CC#N)c(=O)n2n1 69321339 XAFLZGDVEANCPC-UHFFFAOYSA-N 267.292 1.520 30 40 CDEB N#Cc1ccc(N2CC[C@@H]3[C@H](CCC(=O)N3C3CC3)C2)cn1 91505119 KNMDCVHUHAWNJU-MLGOLLRUSA-N 296.374 1.933 30 40 CDEB N#CC1CCN(CC(=O)Nc2ccccc2F)CC1 70217442 KVPKWTDKYYTJMP-UHFFFAOYSA-N 261.300 2.000 30 40 CDEB C=CCN1C(=O)/C(=C/c2ccccc2F)C(=O)NC1=S 222938780 AXWBEZCFYKGXEG-CSKARUKUSA-N 290.319 1.638 30 40 CDEB O=C(O)c1cs/c(=N\N=C2\CC(=O)c3ccccc32)[nH]1 96609559 BAYRCAZTPGNIHL-DHDCSXOGSA-N 287.300 1.666 30 40 CDEB COC(=O)c1nn(CCC#N)c(C)c1Br 95438815 CIFPMHFGYMBVKK-UHFFFAOYSA-N 272.102 1.654 30 40 CDEB Cc1nc(C)c2c(n1)CCN(C(=O)C1(C#N)CC1)CC2 96083775 KOFISYDXTGVOCY-UHFFFAOYSA-N 270.336 1.324 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc2c(c1)OCO2 252515004 FSQXCUXYKLTCKP-OASPWFOLSA-N 279.317 1.456 30 40 CDEB CCO[C@@H]1C[C@H](/N=C(/N)N2CCCCC2)[C@]12CCCO2 252586920 UMLXDOJPLFEBLC-GZBFAFLISA-N 281.400 1.514 30 40 CDEB C[C@H]1CNc2ncc(B3OC(C)(C)C(C)(C)O3)cc21 199488230 ARIIZTARWXUWMZ-VIFPVBQESA-N 260.146 1.910 30 40 CDEB Cc1nc2ccccn2c1[P+](C)(N(C)C)N(C)C 5071611 UBTGOFYQPZLUGE-UHFFFAOYSA-N 265.321 1.869 30 40 CDEB CC1(C)OB(c2ccc3[nH]c(=O)cnc3c2)OC1(C)C 204747629 UEMBCUUILHWSKD-UHFFFAOYSA-N 272.113 1.222 30 40 CDEB C#Cc1cccc(NC(=O)C2=NN(C)C(=O)CC2)c1 12881326 KOLWONTZXWZRRQ-UHFFFAOYSA-N 255.277 1.215 30 40 CDEB C=CCN1CCOC[C@]2(C1)CN(CC1CCCC1)CCO2 2055816020 APBNMUZQDDDGKR-KRWDZBQOSA-N 294.439 1.766 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1ccc(OC)cc1OC 100010449 LHZAWVHZCURFAV-XFFZJAGNSA-N 266.249 1.501 30 40 CDEB C/N=c1/scc(C)n1/N=C/c1ccc(O)cc1O 102709865 VAGXEILWHSXRFT-XVLZVBEUSA-N 263.322 1.682 30 40 CDEB C=CCNS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C 3253062 LNSYCMJYJFCXAD-ZWNOBZJWSA-N 271.382 1.487 30 40 CDEB N#Cc1c(F)cccc1N1CCN(c2cnccn2)CC1 26723492 VMYNKICADHLOSF-UHFFFAOYSA-N 283.310 1.814 30 40 CDEB C[C@@H](C#N)OC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O 27791393 OTTQXXSPQYVONN-QMMMGPOBSA-N 291.238 1.098 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1N=C1CCCCC1 102818050 JCNDJRBSMNGKTD-BJDJZHNGSA-N 260.293 1.245 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)nc1 12800975 UCMKAOLXIIRVMH-UHFFFAOYSA-N 298.371 1.977 30 40 CDEB CCc1cc(-n2cnc(C#N)n2)nc(-c2ccncc2)n1 68661096 KFFHTGDYTPALIU-UHFFFAOYSA-N 277.291 1.553 30 40 CDEB Cc1ccc(C#N)cc1NC(=O)N[C@H]1CCCCNC1=O 72313449 VZOVFQZJDGLKEI-LBPRGKRZSA-N 286.335 1.657 30 40 CDEB CCO[C@H]1C[C@H](O)C12CCN(c1ccc(C#N)cn1)CC2 95400781 PRFGTTGBUMHBHS-KBPBESRZSA-N 287.363 1.710 30 40 CDEB C=CCNC(=O)Nc1cccc(C[S@](=O)CCOC)c1 96409014 CMVUOOJBZWCHJD-FQEVSTJZSA-N 296.392 1.889 30 40 CDEB C=CCO[C@H]1CN(C(=O)c2ccccn2)[C@@H]2CCCO[C@H]12 96187045 HNZJBNUMEMOCSQ-ILXRZTDVSA-N 288.347 1.656 30 40 CDEB C[C@@H](NC(=O)c1ccc(O)nn1)c1ccc(C#N)cc1 31437812 CGZLEOMXKUIMAR-SECBINFHSA-N 268.276 1.545 30 40 CDEB C[C@@H]1CN(c2ncccc2C#N)CCN1Cc1cnn(C)c1 2298029627 PZOOXJNUGOFLPH-CYBMUJFWSA-N 296.378 1.397 30 40 CDEB Cc1nc(C(=O)NCc2ccccn2)ccc1C#N 32152668 UOOUMRFNDFCQKC-UHFFFAOYSA-N 252.277 1.587 30 40 CDEB COCCCNC(=O)[C@H](C#N)C(=O)c1ccc(C)c(F)c1 103502848 MCFNVZAULKDHCG-GFCCVEGCSA-N 292.310 1.609 30 40 CDEB CN(CCN1CCOCC1)c1ccc(Cl)c(C#N)n1 77962960 FMLNECNPEBBSBO-UHFFFAOYSA-N 280.759 1.375 30 40 CDEB COCCCO/N=C(/N)c1ccc(N2CCCCC2)nc1 79105796 VETHFMIVRIKSBC-UHFFFAOYSA-N 292.383 1.745 30 40 CDEB N#Cc1ccccc1/C=C/C(=O)Nc1ccc[nH]c1=O 58163248 PQMBSWJUJYYGRN-BQYQJAHWSA-N 265.272 1.898 30 40 CDEB C/C(=N\OCc1ccccc1)c1c(C)[nH]c(=O)[nH]c1=O 10842892 HUEXMVQYIRBLEU-LICLKQGHSA-N 273.292 1.312 30 40 CDEB COc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1OCC#N 408983755 CGMNYVSZHQZUCO-JOYOIKCWSA-N 294.332 1.386 30 40 CDEB CCCN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 9217000 PVUUVLKKCRDISW-AWEZNQCLSA-N 257.293 1.735 30 40 CDEB C#CCOc1ccc(NC(=O)NC[C@H]2CCC[C@@H]2O)cc1 96434755 ITIAVGKKCXBGJH-DOMZBBRYSA-N 288.347 1.981 30 40 CDEB N#Cc1cccc(S(=O)(=O)N[C@@H]2CCCSC2)c1 96452746 AJLYKEUIYOADOS-LLVKDONJSA-N 282.390 1.732 30 40 CDEB CCOC/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 71804256 HBZNCPDYEVGKSS-UHFFFAOYSA-N 268.294 1.240 30 40 CDEB CCc1nn(C[C@@H](O)COC(C)C)c(=O)c(C#N)c1CC 83817731 QQWYVBMTWDOIIM-LLVKDONJSA-N 293.367 1.026 30 40 CDEB Cc1ccc(F)cc1S(=O)(=O)N(C)[C@]1(C#N)CCOC1 95944065 SKBBMSGJUPNWLN-ZDUSSCGKSA-N 298.339 1.437 30 40 CDEB COc1ccc([C@@H]2NC(=N)NC(C)=C2C(C)=O)cc1 408729035 AGFVMHQHDWAGQJ-ZDUSSCGKSA-N 259.309 1.727 30 40 CDEB C=CCN(C[C@H](O)C(F)(F)F)C[C@H](O)C(F)(F)F 36382176 SNLYGIQVHQRXCK-BQBZGAKWSA-N 281.196 1.321 30 40 CDEB C=CCOc1ccc(C(=O)N2CCn3nc(C)nc3C2)cc1 72398065 BXLSMLBMXQMCPI-UHFFFAOYSA-N 298.346 1.807 30 40 CDEB CCCCCCC[C@H](O)CCCC(=O)OC[C@@H](O)CO 85808811 KCEQGTJBAICOKH-KBPBESRZSA-N 290.400 1.775 30 40 CDEB endogenous,in-man CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)C(=O)O 242687506 UKJIGIUCXNWESK-LOWVWBTDSA-N 297.307 1.321 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(N)C#N)cc1 252516236 QQFSZSFNKUUEIF-RDBSUJKOSA-N 278.377 1.371 30 40 CDEB CC[C@@H](C)/N=C(\N)NC[C@@H](c1ccco1)N(C)C 69772008 DLLWCTHPBVDHRZ-MNOVXSKESA-N 252.362 1.585 30 40 CDEB N#Cc1ccc(CN2CC[C@H](CN3CCOCC3)C2)cc1 72296480 ZPZRMFQUVZDCJS-QGZVFWFLSA-N 285.391 1.712 30 40 CDEB N#CCCN(CC(F)(F)F)C(=O)C1=CCCCO1 85300994 SWNPEYMQIRWKFY-UHFFFAOYSA-N 262.231 1.985 30 40 CDEB CCCN1CCC(N2CCN([C@H](C)C#N)CC2)CC1 195559616 AIVXCCMMYANYHR-CQSZACIVSA-N 264.417 1.390 30 40 CDEB C=CCNC(=S)NNc1nc(SC)ncc1OC 5671309 AAJCDMLHAQVBEV-UHFFFAOYSA-N 285.398 1.184 30 40 CDEB C/C(=N\O)C(C)(C)NS(=O)(=O)c1ccccc1 19681019 WHMZWMBBOGHEDG-FMIVXFBMSA-N 256.327 1.594 30 40 CDEB C=CCCC(=O)N1CCC[C@H](Oc2ncc(F)cn2)C1 575605247 OUXUURVKWPSDBG-LBPRGKRZSA-N 279.315 1.952 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)CC1(O)CCC1)C2 1072716439 UGKSKGDWMVWYCX-UHFFFAOYSA-N 264.369 1.012 30 40 CDEB C=C(C)Cn1ccn(Cc2ccc(F)cc2)c(=O)c1=O 2086949976 OEASALRYNNJPIB-UHFFFAOYSA-N 274.295 1.774 30 40 CDEB C/C(=C/CNc1ncnc2c1ncn2CCC#N)CO 1856388 DCVCQYZTZWDEHV-KMKOMSMNSA-N 272.312 1.090 30 40 CDEB C#CCNC(=O)[C@H](C)N1C(=C)c2ccccc2C1=O 26261188 XQCMHXSHWFIWRX-NSHDSACASA-N 254.289 1.251 30 40 CDEB C=CCNC(=O)[C@H](C)n1nnc(-c2ccc(F)c(C)c2)n1 58193408 GZMPSLAZJKHADR-JTQLQIEISA-N 289.314 1.651 30 40 CDEB COC(=O)N1C=C[C@@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 100970581 DXXCIEQGXVRDTN-WDEREUQCSA-N 279.259 1.204 30 40 CDEB N/C(=N\C1CC1)NCc1ccc(OC2CCCC2)nc1 58245905 FHLVGNGWTJRQIR-UHFFFAOYSA-N 274.368 1.970 30 40 CDEB COc1ccc(-c2nc(Cn3cnc(C#N)n3)no2)cc1 12906950 BBMJGFUDVIMJFH-UHFFFAOYSA-N 282.263 1.257 30 40 CDEB Cc1cc(CN(c2ccc(C#N)cc2)S(C)(=O)=O)on1 48610718 XKYCLEYLNAPNNR-UHFFFAOYSA-N 291.332 1.821 30 40 CDEB C=CCN(CC=C)C(=O)CN1CCOCC1(C)C 64247726 RLCZRSMNHGFKGN-UHFFFAOYSA-N 252.358 1.298 30 40 CDEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCCC2=O)n1 5642513 JIKCXXHRAJJRIG-UHFFFAOYSA-N 289.360 1.811 30 40 CDEB Cn1cc(/C=C(\C(=O)c2ccccc2)[N+](=O)[O-])cn1 6828122 BKAZAFBUAJQURM-KPKJPENVSA-N 257.249 1.921 30 40 CDEB CO[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 70009238 PMPYFRFNTRPCCI-CQSZACIVSA-N 294.376 1.499 30 40 CDEB C=CCNS(=O)(=O)Cc1ccc(N[C@@H]2CCOC2)cc1 95971940 NFTWXNUYBFLPTO-CQSZACIVSA-N 296.392 1.493 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C#N 218412483 RMWHGAKCUVVXSA-TUAOUCFPSA-N 284.768 1.462 30 40 CDEB C=CCNC(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCCO2 32774320 GHKGUUMOEDAPMR-JTQLQIEISA-N 291.303 1.305 30 40 CDEB CC(=O)C(=NNc1cc([N+](=O)[O-])ccc1O)C(C)=O 35982127 YEJJSLXCIXZVJX-UHFFFAOYSA-N 265.225 1.246 30 40 CDEB C=CCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1 72241799 CURCLMBIDLDPQR-KBPBESRZSA-N 292.310 1.026 30 40 CDEB C=C(C)CN(CC)C(=O)CN1C[C@@H](C)OC[C@@H]1C 45839196 GJQYUCKWVVQIDB-QWHCGFSZSA-N 254.374 1.520 30 40 CDEB O=C(/C=C/c1cccc(Cl)c1)ON1C(=O)CCC1=O 97940151 WNRBITNQPZDMMG-QPJJXVBHSA-N 279.679 1.960 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1cccc(F)c1 252515892 OIYBGDGTVSIQFH-IJLUTSLNSA-N 256.298 1.541 30 40 CDEB N#Cc1cc(S(=O)(=O)N[C@@H]2CCC[C@H]2CN)ccc1F 89091596 QLSSPSIHUFUZJA-TVQRCGJNSA-N 297.355 1.103 30 40 CDEB CCNC(=S)N/N=C\c1ccc(O)c([N+](=O)[O-])c1 12411845 MKIARQGJLAMQQJ-SDQBBNPISA-N 268.298 1.118 30 40 CDEB C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O 13312057 PPUVIGSDWLRHCY-PSOPSSQASA-N 280.320 1.810 30 40 CDEB biogenic,in-vitro C=CCNC(=O)[C@H](CC)N(c1ccccc1)S(C)(=O)=O 13710947 MWUURYPTAUELSK-ZDUSSCGKSA-N 296.392 1.533 30 40 CDEB C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)[C@H]1[C@H]2COC[C@H]21 1565549072 OXFHJMHQJRZTIT-IIEFLBBWSA-N 263.337 1.071 30 40 CDEB N#Cc1ccc(S(=O)(=O)NC[C@]2(O)C=CCCC2)cc1 606440548 BHRJVUVFYVQTNI-AWEZNQCLSA-N 292.360 1.308 30 40 CDEB COc1ccc(C(=O)N[C@@H](C#N)C(C)C)cc1[N+](=O)[O-] 70979723 XNFXLAKYFYVVRR-JTQLQIEISA-N 277.280 1.881 30 40 CDEB CSC(=S)N/N=C1\C(=O)Nc2ccccc21 564593 QJMUVPXAXHPFSE-UHFFFAOYSA-N 251.336 1.580 30 40 CDEB N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1 84525671 PPOAGXRGCJTSSK-ZDUSSCGKSA-N 297.314 1.260 30 40 CDEB O=C1CCOc2ccccc2N1C/C(O)=N/c1ncn[nH]1 23141831 OEFXAZSRWWTDLR-UHFFFAOYSA-N 287.279 1.208 30 40 CDEB CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 6634400 BNDSYBMTOPVMBC-GFCCVEGCSA-N 290.279 1.398 30 40 CDEB N#Cc1ccsc1NC(=O)COC(=O)[C@@H]1CCCO1 7033856 NEIHKWRMMROEHR-VIFPVBQESA-N 280.305 1.280 30 40 CDEB C=C(C)CN1CCC(NC(=O)c2cnn(C)c2C)CC1 106037242 ZFEWPCSMISHPQK-UHFFFAOYSA-N 276.384 1.499 30 40 CDEB Cc1nn(Cc2noc(C(C)(C)C)n2)c(=O)c(C#N)c1C 58356437 KUTPPFSYXAYMAA-UHFFFAOYSA-N 287.323 1.461 30 40 CDEB N#Cc1ccccc1OCCN1CCC2(CC1)OCCO2 59931888 DBLSLMAQTCIPPJ-UHFFFAOYSA-N 288.347 1.776 30 40 CDEB Cc1nc2ccccc2c(=O)n1/N=C/c1cccc(O)c1O 3527194 XRLBUPLVTHWYFT-RQZCQDPDSA-N 295.298 1.998 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)[C@@H](CC(C)C)NC(=O)OC 65588191 VOQYKQPHAQFWFA-VXGBXAGGSA-N 283.372 1.765 30 40 CDEB N#CC1(NC(=O)c2ccc3c(c2)OCC(=O)N3)CCCCC1 71815538 UJOMOKUJEPZLRN-UHFFFAOYSA-N 299.330 1.974 30 40 CDEB C=CCO[C@@H](C)C(=O)N1CCC[C@H]1c1cnn(C)c1 69869697 IVNLBOAELLCFAJ-AAEUAGOBSA-N 263.341 1.675 30 40 CDEB Cc1nnc(N2CC(n3cccn3)C2)c(C#N)c1C 69877369 RDPLGRILCNCVEZ-UHFFFAOYSA-N 254.297 1.223 30 40 CDEB CCN(CC)C(=O)C(C(C)=O)=C1SC(C(=O)O)S1 62716258 BDXFVKPDEGQQEO-UHFFFAOYSA-N 289.378 1.546 30 40 CDEB C#CCN1CCN(C(=O)Nc2cc(F)cc(F)c2)CC1 89261730 AXPZLUJNEOCHSE-UHFFFAOYSA-N 279.290 1.748 30 40 CDEB CCN(CC)CC#C[C@H](C)OC(=O)c1cc(C#N)cn1C 89967873 XZVZJJYCMFGQGU-ZDUSSCGKSA-N 287.363 1.787 30 40 CDEB COC(=O)N1CC[C@@H](Nc2nc3c(cc2C#N)CCC3)C1 76063860 UCUDIJXMBGCSKM-GFCCVEGCSA-N 286.335 1.695 30 40 CDEB Cc1ccn(-c2ccccc2C/N=C(/N)N2CCOCC2)n1 128780954 BFTVMELUVLKDKG-UHFFFAOYSA-N 299.378 1.328 30 40 CDEB C#CCC(C)(C)OC[C@@H](O)CN1C[C@H](C)O[C@@H](C)C1 35074987 ULYFPOYSVRWWBS-IHRRRGAJSA-N 269.385 1.275 30 40 CDEB CCN1CCN(C[C@H](C)CNc2ccc(C#N)nc2)CC1 189442647 KYDZQJJYBVLQCR-CQSZACIVSA-N 287.411 1.639 30 40 CDEB COc1cccc(Nc2nc(O)nc(O)c2C#N)c1 46088740 RRINAYGWBGNRKU-UHFFFAOYSA-N 258.237 1.512 30 40 CDEB N#C[C@H](C(=O)N1CCCC1)c1cc(Cl)ncn1 225828816 FVBKURDMZKHGKL-QMMMGPOBSA-N 250.689 1.360 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccnc1 96056518 QREWABBNPKZOLG-HUUCEWRRSA-N 271.364 1.833 30 40 CDEB C=CCNC(=O)CSc1nnc(N(C)C)n1C(C)C 69652793 KFHAKMVDFOKGLK-UHFFFAOYSA-N 283.401 1.319 30 40 CDEB Cc1cc(C)n(CC(=O)N2CCC(C)CC2)c(=O)c1C#N 212941757 GSPGWYAXQYVPGN-UHFFFAOYSA-N 287.363 1.595 30 40 CDEB CCOC(=O)c1ccc(N/N=C2/C(C)=NN=C2O)cc1 6024582 VMYVOQYQJQKWOF-UHFFFAOYSA-N 274.280 1.977 30 40 CDEB CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@@]1(O)CC2=O 1772591299 RTGJYHFDHAMDSE-PLPKTUSISA-N 296.363 1.113 30 40 CDEB C/C(=N\N(C)/C=N\S(C)(=O)=O)c1ccccc1 5495855 CXYKQYVGYVLDLP-TVRQEHKRSA-N 253.327 1.330 30 40 CDEB CC(C)c1ccc(NC(=O)Cn2cnc(C#N)n2)cc1 14142969 GRIFDPXIIPPYRL-UHFFFAOYSA-N 269.308 1.912 30 40 CDEB N#Cc1ccnc(N2C[C@@H]3CCCC[C@]3(CO)C2)c1 2086856809 OVSLYSXJIMHWDX-DZGCQCFKSA-N 257.337 1.942 30 40 CDEB N#Cc1cc2c(nc1N1CC[C@H](N3CCOC3=O)C1)CCC2 853807241 UMKMVLQKKKJUCF-ZDUSSCGKSA-N 298.346 1.473 30 40 CDEB Cc1cc(C)n(CCNC(=O)c2ccco2)c(=O)c1C#N 12322138 MXXBIQVBSDRFJE-UHFFFAOYSA-N 285.303 1.360 30 40 CDEB C=CCn1nnnc1SCC(=O)c1ccccc1 4176436 VARGTCJHJWDUQF-UHFFFAOYSA-N 260.322 1.834 30 40 CDEB CC(=O)/N=C1\NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S1 1413680 GKVJGCUIEQANDY-POHAHGRESA-N 291.288 1.701 30 40 CDEB N=C(N/N=C\c1ccccc1O)N/N=C\c1ccccc1O 59369505 HSTUAUQOBCWZDR-XFQWXJFMSA-N 297.318 1.580 30 40 CDEB CC(C)(C#N)C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 97107608 OIHRZNDKHSMPCM-UHFFFAOYSA-N 258.281 1.022 30 40 CDEB N#Cc1cn(Cc2cc3c(s2)CCCC3)c(=O)nc1O 48279982 HQQIVGLPLRIOKE-UHFFFAOYSA-N 287.344 1.809 30 40 CDEB C[C@@H](C#N)CN(C)C(=O)CCNC(=O)C(C)(C)C 58369657 JKEDMPPFDAUDKH-JTQLQIEISA-N 253.346 1.157 30 40 CDEB C#CCN(C(=O)CC[C@H](C)OC)c1nccs1 97238176 WSIQAQYMQXUAGQ-JTQLQIEISA-N 252.339 1.924 30 40 CDEB C=CCN1CN(CCc2ccccc2)CNC1=S 13636019 OQQIUVTTXLTKES-UHFFFAOYSA-N 261.394 1.822 30 40 CDEB CCc1nnc(COc2cccc(F)c2C#N)n1C 95438584 DXISCKVXWKVDJI-UHFFFAOYSA-N 260.272 1.967 30 40 CDEB CC/N=C(\NCC(CC)CC)N1CCN(C(C)=O)CC1 81738694 PWCRXFKCMBKDEP-UHFFFAOYSA-N 282.432 1.552 30 40 CDEB N/C(=N\CCN1CCCCCC1=O)NCC1CCC1 69977869 SBCWYQKLVJUESJ-UHFFFAOYSA-N 266.389 1.093 30 40 CDEB C=CCN(CC(=O)O)C(=O)c1ccncc1Cl 92463509 WAYGPMWMJWOYJD-UHFFFAOYSA-N 254.673 1.448 30 40 CDEB C#CCOc1ccc(C(=O)Nc2cc(C(N)=O)n(C)c2)cc1 95404088 CIFHKEXIOUGHJR-UHFFFAOYSA-N 297.314 1.388 30 40 CDEB CCN(C[C@@H](C)C#N)[C@@H](C)c1nc(N)nc(N(C)C)n1 95978657 UZZQRISZNWDDEC-UWVGGRQHSA-N 277.376 1.062 30 40 CDEB N#Cc1ccc(Sc2ccc3nnnn3n2)c(F)c1 76064156 HBABVAIQQHYARM-UHFFFAOYSA-N 272.268 1.681 30 40 CDEB CCNC(=O)CCCC(=O)O[C@H]1CCCC[C@H]1C#N 96442005 JXIVPBBMDABRGK-RYUDHWBXSA-N 266.341 1.918 30 40 CDEB C#CCOC(=O)c1ccc(N2CCNC2=O)c(C)c1 49005494 JFBWSILAXCJKCZ-UHFFFAOYSA-N 258.277 1.315 30 40 CDEB CSC[C@@](C)(O)CNc1ccc([N+](=O)[O-])cc1C#N 96413768 WZPSCSZTEPTNOD-LBPRGKRZSA-N 281.337 1.992 30 40 CDEB C=CCN/C(C)=C\C(=O)ONC(=O)c1ccc(C)cc1 16292015 JSYHJYWQTNWNGK-BENRWUELSA-N 274.320 1.862 30 40 CDEB C=C(C)C(=O)N1[C@@H]2C[C@@H]3CC[C@]2(CS1(=O)=O)C3(C)C 142091400 BALAVPVKVQRBKA-MISXGVKJSA-N 283.393 1.929 30 40 CDEB C[C@@H]1CN(C(=O)COc2ccccc2C#N)CCO1 11216915 MQRIHVOTHXESRT-LLVKDONJSA-N 260.293 1.184 30 40 CDEB Nc1nnnn1/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1 43402 OEGHNNIHIOSPOR-CHHVJCJISA-N 298.262 1.096 30 40 CDEB Cc1cccc(C)c1NC(=O)C[N+]1(C)CCOCC1 2345938 HCZABABWOXPIIR-UHFFFAOYSA-O 263.361 1.719 30 40 CDEB CCn1cc(C#N)c(=O)n(Cc2cccc(F)c2)c1=O 10851690 WHAYLPCQKWSBQU-UHFFFAOYSA-N 273.267 1.089 30 40 CDEB C/N=C1\S[C@@H](CC(=O)Nc2ccccc2F)C(=O)N1C 100565900 YCSNRPBNJIJNDF-ZSNVJIKNSA-N 295.339 1.714 30 40 CDEB N#CCCn1ncc2cn(-c3ccccc3)nc2c1=O 48332745 JLZVKXIMYYSCSW-UHFFFAOYSA-N 265.276 1.496 30 40 CDEB C#CCNC(=O)N1CCCc2cc(OC)ccc2C1 71799231 IASMIWXMYHNUJZ-UHFFFAOYSA-N 258.321 1.786 30 40 CDEB Cc1nnc(SCC(=O)N[C@](C)(C#N)C(C)C)s1 7007813 RZHHJXMIKWDTKY-LLVKDONJSA-N 284.410 1.993 30 40 CDEB C#CCN1CCN(Cc2nc(-c3cccs3)no2)CC1 69414107 JFCVFSCKQRATQL-UHFFFAOYSA-N 288.376 1.549 30 40 CDEB C=CCCC(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69771525 MESMJNLHXXQGSX-CYBMUJFWSA-N 268.401 1.504 30 40 CDEB C=CCn1c(=C(C#N)C#N)s/c(=C\c2ccsc2)c1=O 96793310 BMTCNEGACZRZCH-SDQBBNPISA-N 299.380 1.184 30 40 CDEB COc1ccc(C#N)cc1Cn1nc(C)c(C#N)c1N 92316810 UMCILKQLTGLEQM-UHFFFAOYSA-N 267.292 1.574 30 40 CDEB N#Cc1ncn(C[C@H](O)CO[C@@H]2CCCc3ccccc32)n1 95438906 XIBUBIVPDLNXBX-DZGCQCFKSA-N 298.346 1.605 30 40 CDEB C=CCn1c(NCC(C)C)nc2c(C)nn(C)c2c1=O 32652686 PYSRFEFRJHBROX-UHFFFAOYSA-N 275.356 1.692 30 40 CDEB C/C(O)=N/S(=O)(=O)c1ccc2c(c1)N(C)CCC2 95411666 NSYLOLUYYSKBNQ-UHFFFAOYSA-N 268.338 1.734 30 40 CDEB N#Cc1ncc(C(F)(F)F)cc1N1CCOCC1 95829752 WUCSMTACIQYCDW-UHFFFAOYSA-N 257.215 1.809 30 40 CDEB C=CCNc1nn(-c2ccccc2F)nc1C(=O)O 256046441 FXJVJTHBJCBCNP-UHFFFAOYSA-N 262.244 1.703 30 40 CDEB Cc1cc(N2CCC(NCCO)CC2)c(C#N)c(C)n1 95977029 WRMDOXZYKAZLLU-UHFFFAOYSA-N 274.368 1.121 30 40 CDEB C=CCSC(=S)N(C)[C@H]1CCS(=O)(=O)C1 5319564 ZWPIDUZXFRPQGB-QMMMGPOBSA-N 265.425 1.309 30 40 CDEB C/N=C1/S/C(=C\c2ccc(C(=O)O)cc2)C(=O)N1C 5007534 OJUONNCUFFIARB-OEIMXGEJSA-N 276.317 1.917 30 40 CDEB COC(=O)CC/C(=N\Nc1ccccc1N=O)C(=O)OC 16189771 KVBYHOVLFWUXBW-RVDMUPIBSA-N 293.279 1.979 30 40 CDEB CCNC(=O)C[C@@H]1S/C(=N/c2ccc(C)cc2)NC1=O 18178075 SPIPUZLFLQHDHO-NSHDSACASA-N 291.376 1.740 30 40 CDEB CCn1c(=O)c(/C=N/NC(=N)C#N)c(O)c2ccccc21 5477494 ZOEIBLUMCSXMKG-CAOOACKPSA-N 283.291 1.151 30 40 CDEB Cc1sc(N/N=C2\C(=O)NC(=O)N=C2O)c(C#N)c1C 6008413 WIYOBCDDPXQNMB-UHFFFAOYSA-N 291.292 1.211 30 40 CDEB COc1cc(-c2noc(N)c2C#N)cc(OC)c1OC 11851120 VOVGCVYIJPKNSM-UHFFFAOYSA-N 275.264 1.821 30 40 CDEB COC1CCN(C2CN(C(=O)c3ccc(C#N)cc3)C2)CC1 575605087 HHTHOVWOCFQLKL-UHFFFAOYSA-N 299.374 1.493 30 40 CDEB C#CCNC(=O)c1c(C)nn(-c2ccccc2)c1C 15589973 HDIAXCHDWBDFFP-UHFFFAOYSA-N 253.305 1.852 30 40 CDEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccncc1 147748 XNASTONHZQGQSH-GFCCVEGCSA-N 255.281 1.551 30 40 CDEB N#CCn1cc(/C=N/n2cnnc2)c2ccccc21 6548895 KYZWBVINBZZGSK-REZTVBANSA-N 250.265 1.639 30 40 CDEB N#Cc1ccc(N2CCC(CS(N)(=O)=O)CC2)cc1 112086460 JSVASPLDUOXLOG-UHFFFAOYSA-N 279.365 1.063 30 40 CDEB C[C@@H]1CN(C(=O)COc2ccc(C#N)cc2Cl)CCO1 44892858 UGYJTPBQXSSBCP-SNVBAGLBSA-N 294.738 1.838 30 40 CDEB CN(CCCc1ccccc1)CC(=O)NCCC#N 44937844 NGLUCVZCPRZEIO-UHFFFAOYSA-N 259.353 1.581 30 40 CDEB C=CCNC(=O)CN1CCO[C@H](c2ccccc2)C1 29533334 ADSGRUWZNDZGMX-AWEZNQCLSA-N 260.337 1.362 30 40 CDEB Cc1nnc(N2CCN(C(=O)C3CC3)CC2)c(C#N)c1C 29525456 VKPUCKTXODMSRE-UHFFFAOYSA-N 285.351 1.024 30 40 CDEB C[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519877 AYGZAZKRSNLWKO-NKWVEPMBSA-N 297.361 1.993 30 40 CDEB C[C@@H](CC#N)NC(=O)c1nc(N2CCCC2)ncc1Cl 64318072 GTZHHSKHIFHGHI-VIFPVBQESA-N 293.758 1.762 30 40 CDEB Cn1ccnc1CN1CC[C@@H](CNc2ncccc2C#N)C1 65517678 ACJSSQLFCYKXRK-ZDUSSCGKSA-N 296.378 1.621 30 40 CDEB C#CCNc1cccc(S(=O)(=O)NC2CC2)c1C 85278414 JEFFGTUDHLYGAF-UHFFFAOYSA-N 264.350 1.481 30 40 CDEB C[C@H]1CN(Cc2ccc(F)cc2C#N)CCN1C[C@@H](C)O 75129387 UKFXCROGJQYVSB-QWHCGFSZSA-N 291.370 1.584 30 40 CDEB CC(C)N(CC#N)C(=O)COc1ccc(F)cc1 89869513 NDKBXZNODJYWKS-UHFFFAOYSA-N 250.273 1.965 30 40 CDEB C=CCOc1ccc(C(=O)N2CCN(C=O)CC2)cc1 408679179 IVKAFLRRLPAHDF-UHFFFAOYSA-N 274.320 1.166 30 40 CDEB N#Cc1nccnc1Oc1cccc(-n2cncn2)c1 76688736 OIXDUGFYGFMWSP-UHFFFAOYSA-N 264.248 1.721 30 40 CDEB N#Cc1cccc(CS(=O)(=O)N2CCCC[C@@H]2CN)c1 44556833 JVMBKGACFHRYKW-CQSZACIVSA-N 293.392 1.201 30 40 CDEB COCCn1nc(Cc2ccc(F)cc2)c(C#N)c1N 225837944 CSEYCCCJYWBDPR-UHFFFAOYSA-N 274.299 1.713 30 40 CDEB COC(=O)c1cc([N+](=O)[O-])c(CC#N)cc1OC 199822568 AHEYIVNFCQIARU-UHFFFAOYSA-N 250.210 1.456 30 40 CDEB CC[C@H](/C(=N/O)c1ccccc1C)S(C)(=O)=O 96524576 UYDMJLLDKLEIJH-GXZRWPEMSA-N 255.339 1.997 30 40 CDEB CC[C@](C)(C#N)NC(=O)COc1ccc(C#N)cc1 71185132 WWQTXPJGBLEIMD-CQSZACIVSA-N 257.293 1.746 30 40 CDEB CC(C)(C)CN(CCC#N)C[C@H](O)CN1CCCC1=O 96417882 XOSIGJZTUBAKSZ-ZDUSSCGKSA-N 281.400 1.231 30 40 CDEB COc1cccc(-c2nc3n(c(=O)c2C#N)CCS3)c1 14608389 CLVAKHJONCOXHY-UHFFFAOYSA-N 285.328 1.896 30 40 CDEB Cc1c(C=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N 16741213 CFHUFNQMLNEXFF-UHFFFAOYSA-N 273.336 1.614 30 40 CDEB N#CCN(CC#N)C(=O)c1ccc(Br)cc1 29217 JBKWMIFAYVZRLT-UHFFFAOYSA-N 278.109 1.938 30 40 CDEB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)CC#N)cc1 50336932 BHHKVOXLWRTNRB-SECBINFHSA-N 281.337 1.225 30 40 CDEB CC#C[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)C(C)C 1641751 PIQGPSJRLJWWML-DZGCQCFKSA-N 265.353 1.034 30 40 CDEB Cc1cccc2c(=O)n(C/C(O)=N/c3ncn[nH]3)cnc12 23141605 HFCTXTQONLKVON-UHFFFAOYSA-N 284.279 1.111 30 40 CDEB C=CCNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 6513735 VIEAGWLPHKLTEV-UHFFFAOYSA-N 276.380 1.621 30 40 CDEB O=C1C=C/C(=N\Nc2ccc3c(c2)OCCO3)C(O)=C1 101456214 OQQALFPZDLEGJM-LFIBNONCSA-N 272.260 1.807 30 40 CDEB C=C(C)CN1CCC(NC(=O)Cc2cnn(C)c2)CC1 106035349 YVUSYSNQLGTHFO-UHFFFAOYSA-N 276.384 1.119 30 40 CDEB Cc1cc(CN2CCN(C[C@@H](C#N)CCC#N)CC2)on1 25303693 OKRRTVUGQHJWMG-CQSZACIVSA-N 287.367 1.544 30 40 CDEB C=CCNC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 26518095 OFFFMWTZDNLXDA-JTQLQIEISA-N 282.365 1.636 30 40 CDEB C=CCSc1nnc(NC(=O)[C@H]2CCCO2)s1 10024690 ADHZDCRHTJESJK-SSDOTTSWSA-N 271.367 1.934 30 40 CDEB C=CCNC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2145402 UUSNTIGQBXXETA-NEPJUHHUSA-N 289.404 1.328 30 40 CDEB biogenic CC(C)N(CCC(=O)NC(N)=O)Cc1ccc(C#N)cc1 58304830 JSDWVDWLZVXJGN-UHFFFAOYSA-N 288.351 1.354 30 40 CDEB N#Cc1ccc(NC[C@@H]2CCN(CCn3cccn3)C2)nc1 65502661 PTTLFMFWFGSWNY-HNNXBMFYSA-N 296.378 1.584 30 40 CDEB Cc1ccc([C@H](C)NC(=O)Cn2cnc(C#N)n2)cc1C 14143848 TZAVJQHZTKVNGI-LBPRGKRZSA-N 283.335 1.644 30 40 CDEB Cc1ccc(/C=C/C(=O)OCC(=O)N(C)CCC#N)cc1 4525071 GSYACSCAWCMFKI-CMDGGOBGSA-N 286.331 1.924 30 40 CDEB C=CCn1nnnc1SCC(=O)NC1CCCCC1 6667773 VOLZKEQGVSCAQZ-UHFFFAOYSA-N 281.385 1.400 30 40 CDEB C=CCNC(=O)[C@H](C)Sc1nnc2ccccn12 8245228 POIHLVZLYFYYIF-VIFPVBQESA-N 262.338 1.512 30 40 CDEB O=[N+]([O-])c1ccccc1/C=N\NC1=CS(=O)(=O)C=C1 31666980 RRPYXUGWYGXOSL-GHXNOFRVSA-N 279.277 1.302 30 40 CDEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409404083 KDANXWHBBYVYRH-NZBPQXDJSA-N 296.326 1.836 30 40 CDEB O=C(O)c1ccccc1/C=N\N=C1NCCCCN1 31861338 CBDYRMUKGOFIEN-SXGWCWSVSA-N 260.297 1.048 30 40 CDEB CN1CCN(c2nn(-c3ccccc3F)nc2C#N)CC1 256046941 JEIGLGJIWFXFKT-UHFFFAOYSA-N 286.314 1.030 30 40 CDEB CCC[C@H]1C(=O)N(C)C(=O)/C1=N/Nc1ccccc1 256055600 MRUZIOVRLBFELN-VFJWTBQQSA-N 259.309 1.869 30 40 CDEB CCOC(=O)[C@H](C#N)c1nc(Cl)ccc1[N+](=O)[O-] 953126722 WPNKIRBIBJQEME-ZCFIWIBFSA-N 269.644 1.813 30 40 CDEB C[C@@H](Cn1cccn1)NS(=O)(=O)c1cccc(C#N)c1 42411330 LGAKWKVFWLLOCT-NSHDSACASA-N 290.348 1.122 30 40 CDEB O=C1Nc2ccccc2/C1=N\n1cnc2ccccc2c1=O 3169087 MMUAIAPMOXVZHS-UHFFFAOYSA-N 290.282 1.601 30 40 CDEB Cc1n[nH]c(=S)n1/N=C/c1ccc2c(c1)OCO2 16806015 XHXAXUIYJHAEBM-LFYBBSHMSA-N 262.294 1.860 30 40 CDEB [O-][n+]1onc2ccc(/C=N/Nc3ccccc3)cc21 5224490 RLKAWHAKDPIYSO-NTEUORMPSA-N 254.249 1.907 30 40 CDEB C=CCN(CC(F)(F)F)C(=O)[C@@H]1C[C@@H]1C(=O)O 225458007 LLSYWWNEWVZVNU-RQJHMYQMSA-N 251.204 1.284 30 40 CDEB CCOC(=O)C/C(C)=N\CC/N=C(\C)CC(=O)OCC 100915607 VLRJVPYRATZLPD-UKVBVZPVSA-N 284.356 1.815 30 40 CDEB C=CCNC(=O)CN1CCN(c2ccc(OC)cc2)CC1 12597641 RMWOPNLKIKMQCS-UHFFFAOYSA-N 289.379 1.119 30 40 CDEB C[C@@H]1C[C@@H]1C(=O)[C@H](C#N)C(=O)NCCc1ccccc1 106106809 HWULTYXJXAOVGL-XBFCOCLRSA-N 270.332 1.710 30 40 CDEB C#Cc1cccc(NC(=O)NCc2nnc3n2CCC3)c1 43984358 QSHMYYWOFGKPQY-UHFFFAOYSA-N 281.319 1.527 30 40 CDEB CN/C(=N\CCOC1CCCC1)NCc1ccco1 171410743 MJIRWMZSAHNJCY-UHFFFAOYSA-N 265.357 1.904 30 40 CDEB CCCNC(=O)c1c(/N=C/c2ccncc2)cnn1C 101603813 QIILVMFZLSSFCY-RQZCQDPDSA-N 271.324 1.706 30 40 CDEB C#CCNS(=O)(=O)c1cccc(C(=O)N(CC)CC)c1 12859730 TTZQLXCVTMLOCS-UHFFFAOYSA-N 294.376 1.080 30 40 CDEB CC(C)(C#N)CSc1nnnn1C[C@@H]1CCCO1 96006597 WFTWFLOXCUVSKS-VIFPVBQESA-N 267.358 1.494 30 40 CDEB C=C(C)CNC(=S)N1CCN(c2ccccc2O)CC1 6333072 ZGKXWCVAOIHQSO-UHFFFAOYSA-N 291.420 1.965 30 40 CDEB CCn1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cn1 6637206 HCJQZFFTYPGQOF-ZDUSSCGKSA-N 284.323 1.517 30 40 CDEB Cc1nnc(SCC(=O)Nc2sccc2C#N)n1C 7234742 RFMZKSNBHNMGQW-UHFFFAOYSA-N 293.377 1.788 30 40 CDEB C[C@@H](O)CN1CCC(CNCc2ccc(C#N)cc2)CC1 69349805 JDZWRNIBANUUJN-CQSZACIVSA-N 287.407 1.741 30 40 CDEB Cc1cc(C(=O)N(CC#N)C2CC2)c2c(C)nn(C)c2n1 69416440 FRCVTENQPGKSNM-UHFFFAOYSA-N 283.335 1.713 30 40 CDEB Cc1cnn(C[C@H]2CN(C[C@H](C#N)CCC#N)CCO2)c1 69951569 KMLJKHAREXNCDT-LSDHHAIUSA-N 287.367 1.336 30 40 CDEB C=CCOC1CCN(C(=O)CCn2cc(C)cn2)CC1 84265186 MNGAZMYZVPFYJY-UHFFFAOYSA-N 277.368 1.775 30 40 CDEB CCc1cccc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)c1 97162910 BDGDTPVFUJIWBB-CQSZACIVSA-N 294.376 1.552 30 40 CDEB N#CCCn1cnc2cc(Cl)c([N+](=O)[O-])cc2c1=O 25046142 JKGGBGDXLVKRAR-UHFFFAOYSA-N 278.655 1.872 30 40 CDEB CCS[C@H]1C(C(=O)C(C)(C)C)=C(CC(=O)O)C(=O)N1C 62716296 PREMDTQUJKAGOF-ZDUSSCGKSA-N 299.392 1.924 30 40 CDEB N#CCn1nc(-c2ccccc2)cc(C(=O)O)c1=O 225962476 JUSFNNGTPVPLAO-UHFFFAOYSA-N 255.233 1.132 30 40 CDEB N#CCCCCS(=O)(=O)N[C@@H]1CCCSC1 96452745 HUCHVFVSRIEWTK-SNVBAGLBSA-N 262.400 1.495 30 40 CDEB C=CCO[C@H]1CO[C@]2(CCCN(c3nncs3)C2)C1 96223597 DPJVOWGTWLLQBS-DGCLKSJQSA-N 281.381 1.869 30 40 CDEB COc1ccc(/C=C2\C(=O)ON=C2C)cc1[N+](=O)[O-] 96193679 RWZLWQNRKZVGPL-UITAMQMPSA-N 262.221 1.920 30 40 CDEB CN1OC(C#N)(C#N)C(C#N)(C#N)[C@@H]1c1ccccc1 5179321 WIGIDUPQAQIQPW-LBPRGKRZSA-N 263.260 1.424 30 40 CDEB N#Cc1ccc(CCC(=O)N2CCC[C@@H]2CO)cc1 153980323 QYSAUTTZWQHFAL-CQSZACIVSA-N 258.321 1.474 30 40 CDEB N#CC[C@@H]1CNCCN1C(=O)OCc1ccccc1 1848351034 QSKMFYCQRQLYMF-CYBMUJFWSA-N 259.309 1.511 30 40 CDEB Cc1ncc(C[n+]2csc(CCS)c2C)c(N)n1 167956596 KAKYLTPZBHWBGQ-UHFFFAOYSA-O 281.430 1.545 30 40 CDEB CC(=O)ON1C(C)(C)CC(NS(C)(=O)=O)CC1(C)C 269618 SMMCMEDEXGRSMF-UHFFFAOYSA-N 292.401 1.035 30 40 CDEB N#Cc1cnc(SC[C@H]2CCCCO2)nc1N 22132836 GTBNXDCGACATIP-SECBINFHSA-N 250.327 1.592 30 40 CDEB NC(=O)c1ccccc1/N=C1/C(=O)Nc2ccccc21 12377205 GULUGJBREMXILM-UHFFFAOYSA-N 265.272 1.858 30 40 CDEB C=CCNC(=O)c1ccccc1NC(=O)c1cnccn1 22532302 CODQMHKQVFTXBP-UHFFFAOYSA-N 282.303 1.645 30 40 CDEB C=CCNC(=O)c1c(C)[nH]c(C(=O)OCC)c1C 2499598 XLOPZYRSWKGNNZ-UHFFFAOYSA-N 250.298 1.724 30 40 CDEB CC[C@@H]1CN(Cc2cccc(C#N)c2)CCN1C[C@H](C)O 106906685 OQOZJHLTTGKBND-WMLDXEAASA-N 287.407 1.835 30 40 CDEB C#CCN(CC#C)CC(=O)N(CC)c1ccccc1C 72305048 JTFRCTGFRHMHJN-UHFFFAOYSA-N 268.360 1.916 30 40 CDEB C=CCNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NCC=C 104185313 UTYILTQSWPUKME-ZDEQEGDKSA-N 260.337 1.029 30 40 CDEB CCOc1cccc(CN/C(=N/C)NC)c1OC(F)F 97014083 YULMGXYBCRRINW-UHFFFAOYSA-N 287.310 1.982 30 40 CDEB C[C@@H](Sc1nncn1C)C(=O)Nc1sccc1C#N 14137260 DSYDZIMPZLZWBM-SSDOTTSWSA-N 293.377 1.868 30 40 CDEB CC[C@@H](C)n1cnc(S(=O)(=O)Nc2[nH]ncc2C#N)c1 91052491 KLXWLTXMBDLERD-MRVPVSSYSA-N 294.340 1.250 30 40 CDEB C=C(C)CN(C)[C@@H](C)c1cccc(S(N)(=O)=O)c1 69538817 MBTNAIPSPSXGFG-NSHDSACASA-N 268.382 1.903 30 40 CDEB C#CC[C@H](Nc1nc(-c2ccccc2)ns1)C(N)=O 97163640 NVZYBBJUZUYMFU-JTQLQIEISA-N 272.333 1.494 30 40 CDEB CCCCNC(=O)[C@@H](C#N)c1nc(C(=O)OCC)cs1 95443920 SYRSQFUKBILFKN-SECBINFHSA-N 295.364 1.843 30 40 CDEB CCc1nc(NS(=O)(=O)Cc2ccc(C#N)cc2)no1 95994138 ZCCZEYVKONMAGX-UHFFFAOYSA-N 292.320 1.446 30 40 CDEB C[C@@H](Sc1nnnn1C)C(=O)NC1(C#N)CCCCC1 6643570 IPZAMLUJNHAITD-SECBINFHSA-N 294.384 1.033 30 40 CDEB N#Cc1nccnc1Nc1ccc(OCCO)cc1 78882590 KQXZHDRFAKGZEV-UHFFFAOYSA-N 256.265 1.463 30 40 CDEB C=CCNC(=O)CCc1nc(-c2cccnc2)no1 198483493 DRSDWXSLLGQIHN-UHFFFAOYSA-N 258.281 1.366 30 40 CDEB CC(C)OC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)CC#N 96249917 GVSTXRXQPQZIOF-OUCADQQQSA-N 266.341 1.331 30 40 CDEB CCOC(=O)/C(=N/Nc1cccc(C)c1)C(=O)C#N 1554503342 GBTZLDNLFZXQLU-FOWTUZBSSA-N 259.265 1.419 30 40 CDEB COc1cc(C#N)ccc1O[C@H](C)C(=O)N1CCCC1 5429901 HGWDWTQNOYXZHW-LLVKDONJSA-N 274.320 1.957 30 40 CDEB C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(C(C)=O)s1 32776889 RLXHRFWORWSWCB-SECBINFHSA-N 281.333 1.798 30 40 CDEB N#C[C@H](C(=O)CCc1ccccc1)C(=O)N1CCCC1 103502582 JOMQIDZIVZFAFL-CQSZACIVSA-N 270.332 1.950 30 40 CDEB CC(=O)N[C@H](C)C(=O)N[C@@H](C#N)c1ccccc1C 79049713 FUVSNOUNCXPCTE-MFKMUULPSA-N 259.309 1.201 30 40 CDEB CC(=O)N(CCC(=O)N[C@@H](C)CC#N)Cc1ccccc1 58393623 RNQKQNVIVJBXJK-ZDUSSCGKSA-N 287.363 1.844 30 40 CDEB CCN(CC)C(=O)CNC(=O)C1(C#N)CCCC1 49142661 XJZANBJWBPLEMX-UHFFFAOYSA-N 251.330 1.055 30 40 CDEB CSc1ccc(S(=O)(=O)N(C)CC#N)cc1 96502821 VCLACMYULUQXJN-UHFFFAOYSA-N 256.352 1.553 30 40 CDEB C=C(Br)CN1CCCS(=O)(=O)CC1 71915922 IFXUXPYRWMZONK-UHFFFAOYSA-N 268.176 1.016 30 40 CDEB Cc1ccc(CNC(=O)CN(C)c2ccc(C#N)cn2)n1C 79042746 DLFXXQFJBCPOQR-UHFFFAOYSA-N 297.362 1.353 30 40 CDEB C#C[C@]1(O)CCCC[C@@H]1NCCc1ccc(O)cc1 226097689 HJVMUTVVCWFASS-HOTGVXAUSA-N 259.349 1.831 30 40 CDEB CN(C)/C=N/S(=O)(=O)Cc1noc2ccccc12 44699834 IIGSDTSFCPJXKF-XYOKQWHBSA-N 267.310 1.248 30 40 CDEB in-vitro C=CCO[C@H]1C[C@@H]2CN(Cc3ccncc3)CCN2C1 96054983 UKFCDXYLROZUFX-CVEARBPZSA-N 273.380 1.543 30 40 CDEB CC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)C2C#N 261030211 FQRUQVLLOYAUJG-ZACCUICWSA-N 252.314 1.639 30 40 CDEB COC(=O)[C@@H]1CCCN1CCCOc1ccc(C#N)cc1 95397227 KPDFUXNDKNDCIG-HNNXBMFYSA-N 288.347 1.965 30 40 CDEB CCOC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1 21894617 BCESOTVMGVDMML-UHFFFAOYSA-N 287.319 1.473 30 40 CDEB COC(=O)[C@@]12C=C[C@@H](CC1)C(C#N)(C#N)C2(C#N)C#N 1684109 GBMTXUMSYNARHD-CMPLNLGQSA-N 266.260 1.193 30 40 CDEB COc1ccc([C@](C#N)(CCN(C)C)CN(C)C)cc1 2047902 BPLSAGGTLCJGCS-INIZCTEOSA-N 275.396 1.970 30 40 CDEB Cc1ccc(/C(O)=N/S(=O)(=O)C2CCCCC2)c(=O)[nH]1 58081634 YCHSBIXIXGUNRZ-UHFFFAOYSA-N 298.364 1.650 30 40 CDEB C/C(=N/N(C)/C=N/S(C)(=O)=O)c1ccccc1 104226830 CXYKQYVGYVLDLP-FMYPVGJQSA-N 253.327 1.330 30 40 CDEB C[C@@H](Oc1ccccc1)C(=O)OCC(=O)NCCC#N 12928773 AAKARQXQTQYECE-LLVKDONJSA-N 276.292 1.027 30 40 CDEB C[C@H](C#N)CN(C)C(=O)CNC(=O)NC1CCCCC1 49424589 ICJQPTVHVOUSBI-LLVKDONJSA-N 280.372 1.236 30 40 CDEB N#CCC[C@H](C#N)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O 9254137 KOMCKIHCWYVMHL-SNVBAGLBSA-N 297.274 1.748 30 40 CDEB N#CCC[C@@H](C#N)Cn1nc(-c2ccccc2)oc1=O 65515796 SNBYIKQGYLIBEI-NSHDSACASA-N 268.276 1.947 30 40 CDEB C=CCNC(=O)N1CCC[C@H](c2n[nH]c(C3CC3)n2)C1 96003446 GENVSJSAIYSLBL-NSHDSACASA-N 275.356 1.757 30 40 CDEB CCCOc1cccc(CC/N=C(/N)N2CCOCC2)c1 97020147 XHAUHTJQVMSXTA-UHFFFAOYSA-N 291.395 1.665 30 40 CDEB N#Cc1cccnc1N1CCN(C(=O)c2cccs2)CC1 19834993 ZADPEIZPRNMNFR-UHFFFAOYSA-N 298.371 1.977 30 40 CDEB O=C(/C=C\c1ccc([N+](=O)[O-])o1)CCN1CCOCC1 31924962 OKDSXHYEAHPAFP-UPHRSURJSA-N 280.280 1.492 30 40 CDEB N#Cc1ccc(N(CCO)CCc2ccccc2)nc1 78428591 QZDURFZCHKZSPE-UHFFFAOYSA-N 267.332 1.995 30 40 CDEB N/C(=N/Cc1cn(-c2ccccc2)nn1)N1CCCCC1 87001623 NNPDYBDAXARJGG-UHFFFAOYSA-N 284.367 1.568 30 40 CDEB CC1(C)OB(c2ccc(F)c3c2CC(=O)N3)OC1(C)C 199806276 SPXOEVOZYJGQFF-UHFFFAOYSA-N 277.104 1.620 30 40 CDEB N#Cc1ccc(N2CCC[C@H]2Cn2cccn2)nc1 69622358 RPYDUTDRCUKKNU-ZDUSSCGKSA-N 253.309 1.819 30 40 CDEB COc1ccccc1OCC#CCNS(=O)(=O)C1CC1 90610438 JRNIBCBVVCLEID-UHFFFAOYSA-N 295.360 1.159 30 40 CDEB C[S@](=O)CCNC(=O)Nc1ccc(C(C)(C)C#N)cc1 96433984 BIIKYDIJWOIHIA-HXUWFJFHSA-N 293.392 1.988 30 40 CDEB O/C(COc1cccc(-n2cnnc2)c1)=N\c1ncn[nH]1 95477027 QARNEHKIRJWKEN-UHFFFAOYSA-N 285.267 1.052 30 40 CDEB CC(C)(C)OC(=O)N1CC=C(CCC(=O)NO)C1 257279898 OIPJIRPHORPFFY-UHFFFAOYSA-N 256.302 1.449 30 40 CDEB N#Cc1ccc(NCC(=O)N2CCC(=O)C[C@@H]2C2CC2)cc1 585140864 LWEYEJLYDALUSP-MRXNPFEDSA-N 297.358 1.940 30 40 CDEB COc1ccc2cc(C(=O)N3CC(C#N)C3)[nH]c2c1 575607991 WJKCBWVWGRBHFH-UHFFFAOYSA-N 255.277 1.772 30 40 CDEB C#CCn1ccn(-c2cccc(Cl)c2)c(=O)c1=O 2298101776 QYTBMCQJWDELKU-UHFFFAOYSA-N 260.680 1.286 30 40 CDEB CNC(=O)c1nnn(/N=C\c2ccc(Cl)cc2)c1OC 32116739 JZXWZXMNMMOQGA-CHHVJCJISA-N 293.714 1.182 30 40 CDEB COC(=O)/C(=N/Nc1ccccc1OC)C(C)=O 100273851 MOZACACSKWJGNR-SDNWHVSQSA-N 250.254 1.225 30 40 CDEB N#Cc1ccc(CC(=O)N2CCC[C@H]2Cn2cccn2)cc1 71866774 HDGXODKLZBXMRY-INIZCTEOSA-N 294.358 1.988 30 40 CDEB CNC(=S)N/N=C/c1ccc(N2CCOCC2)s1 13683620 ZDCSFYWSIXXVFZ-MDWZMJQESA-N 284.410 1.013 30 40 CDEB Cn1ccnc1SCC(=O)N[C@](C)(C#N)C1CC1 6370004 IULMFPMSGAYBSH-GFCCVEGCSA-N 264.354 1.321 30 40 CDEB N/C(=N\OC(=O)CCc1ccccc1)c1ccccn1 4860392 FLAOADANQHMNSD-UHFFFAOYSA-N 269.304 1.878 30 40 CDEB Cc1cc(N)nc(SCC(=O)Nc2cccc(C#N)c2)n1 9337628 GAVHQFKSAGGLEV-UHFFFAOYSA-N 299.359 1.970 30 40 CDEB Cc1nn(CC(=O)N2CCCCCCC2)c(N)c1C#N 95414796 IIHFZWKTQDRARK-UHFFFAOYSA-N 275.356 1.438 30 40 CDEB N#Cc1c(F)cccc1N[C@@H]1CCCN(CCO)C1=O 133190299 JTZWRJQGCXJQRX-CYBMUJFWSA-N 277.299 1.093 30 40 CDEB O=C(/C=C/c1ccccc1)NCC#CCN1CCCC1 75164607 LLZRTSWQAVNZIA-ZHACJKMWSA-N 268.360 1.915 30 40 CDEB C=CCO[C@H]1CN(C(=O)c2ccc(C)nc2)[C@@H]2COC[C@@H]21 96185008 NEMSDKIPTLBUPA-ZNMIVQPWSA-N 288.347 1.432 30 40 CDEB CCN(CC)c1nn(-c2cccc([N+](=O)[O-])c2)nc1C#N 256046124 CXAYKUFZEGCDTA-UHFFFAOYSA-N 286.295 1.893 30 40 CDEB CCOc1cc(C=O)cc(CN(C)CCC#N)c1O 616576363 RBUJHKLFNDCDQV-UHFFFAOYSA-N 262.309 1.949 30 40 CDEB Cc1ccn(Cc2nnsc2Cl)c(=O)c1C#N 97141216 UXWOPSLLSCZHKY-UHFFFAOYSA-N 266.713 1.582 30 40 CDEB CC(C)(C)c1ccc(/C(=N/NC(=S)S)NN)cc1 4280863 MWFFWXYGPXCHCJ-UHFFFAOYSA-N 282.438 1.913 30 40 CDEB N#CCc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1 20027150 JVMMJQSMODTMNC-UHFFFAOYSA-N 288.336 1.184 30 40 CDEB C=CCn1cnc2c(cnn2-c2ccccc2)c1=O 108829 OWXMWLDMFGVYDH-UHFFFAOYSA-N 252.277 1.768 30 40 CDEB Cc1nnc(N2CCN(c3ncccn3)CC2)c(C#N)c1C 24052850 HEPNDUCGKMJBGZ-UHFFFAOYSA-N 295.350 1.082 30 40 CDEB N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 100173572 CLFQIEKJOLDOEQ-CYDGBPFRSA-N 266.256 1.001 30 40 CDEB CCOC(=O)[C@H]1[C@H](C)[C@]2(C#N)C(=N)O[C@]1(C)C2(C#N)C#N 102943332 JEKQTGLFMVGNGE-OPGJCSGMSA-N 286.291 1.125 30 40 CDEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCC(O)CC1 43302544 HWVMBXZBMVZSEZ-LBPRGKRZSA-N 279.384 1.174 30 40 CDEB C[C@@H]1COCCN1C(=O)COc1ccccc1C#N 35236962 IVLAVAFMEZXIPU-LLVKDONJSA-N 260.293 1.184 30 40 CDEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cccc(O)c2)C(=O)O1 28605412 GCXCAUAFKHWDEE-VBROQKIQSA-N 272.256 1.620 30 40 CDEB CCOC(=O)/C(=C/N/N=C\c1ccccc1)C(C)=O 101663473 HBJHYTUSVVPLBC-LBJYYVOUSA-N 260.293 1.646 30 40 CDEB S/C(=N/N=Cc1ccncc1)N/N=C/c1ccncc1 25665491 DJONJRVHXNPXKC-JPJGHQFRSA-N 284.348 1.720 30 40 CDEB CCOC(=O)N1CCN(c2nc(C)cc(C)c2C#N)CC1 12768295 PORDUTALDHOKOM-UHFFFAOYSA-N 288.351 1.849 30 40 CDEB COc1ccc(-c2cc(C#N)nc(N3CCOCC3)n2)cc1 2228593 VADAQKDPLMFAJR-UHFFFAOYSA-N 296.330 1.860 30 40 CDEB CC(C)(C)OC(=O)N1CCN(c2nccc(C#N)n2)CC1 29753735 AAUXQCMFMNQGDG-UHFFFAOYSA-N 289.339 1.405 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CC1 15658183 VWYYOXIADWFRDJ-UHFFFAOYSA-N 259.309 1.075 30 40 CDEB N#Cc1ccc(N2CCO[C@H](Cn3cccn3)C2)nc1 69418011 OXHPJSJSHBNFSE-ZDUSSCGKSA-N 269.308 1.055 30 40 CDEB CCc1cccc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)c1 97162909 BDGDTPVFUJIWBB-AWEZNQCLSA-N 294.376 1.552 30 40 CDEB Cc1cc(S(=O)(=O)N(C)CC#N)c(Cl)cc1F 95995639 XJNUDHANBJGKGD-UHFFFAOYSA-N 276.720 1.932 30 40 CDEB CN(C)c1ccc(/C=N\N2C(=O)CSC2=S)cc1 33322328 CBRUJUDMTVUCSO-QPEQYQDCSA-N 279.390 1.947 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C1(C#N)C#N 218315978 FGRCBSZIXJWATR-CHWSQXEVSA-N 274.345 1.929 30 40 CDEB N#Cc1cccc(C(=O)NC[C@@H](O)Cc2ccccc2)c1 70639157 OMUZTNZETLRQLD-INIZCTEOSA-N 280.327 1.892 30 40 CDEB C[C@H]1CN(CC#CCN2CCCO[C@@H](C)C2)CCCO1 252503263 VAMUFKDNXADZGX-HOTGVXAUSA-N 280.412 1.211 30 40 CDEB CC(=O)/C(=C\N(C)C)c1nnnn1-c1ccc(F)cc1 16138694 UBYYMJQOUAGTQT-XYOKQWHBSA-N 275.287 1.293 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(O)cc1 3535096 TZGVJDYUNOSABJ-HNNXBMFYSA-N 290.319 1.603 30 40 CDEB CC[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1N(C)C 89948338 VGTOQZODRUWDMY-STQMWFEESA-N 263.385 1.869 30 40 CDEB CCNc1nc(OCC#N)nc(N2CCCCC2)n1 2192288 DUVAJHJKRMXADG-UHFFFAOYSA-N 262.317 1.196 30 40 CDEB Cc1noc(C2CN(C/C(O)=N/c3nnc(C)s3)C2)n1 49482618 DGDLNOJEEXCJEC-UHFFFAOYSA-N 294.340 1.225 30 40 CDEB Cc1cc(N2CCN(c3ccc(C#N)nc3)CC2)ncn1 786555453 TXUGRVQFPYPBMC-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1ccc(-n2cccc2)c(F)c1 100830505 TVHJXTYUPGPPNC-LLVKDONJSA-N 285.278 1.685 30 40 CDEB Nc1ccc(S(=O)(=O)N/N=C\c2ccc(O)cc2)cc1 56645666 PRDLALJZYPGVKN-DHDCSXOGSA-N 291.332 1.287 30 40 CDEB COC(=O)[C@@H]1CN([C@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 107519740 FGOFVLDOQGBCPG-JMSVASOKSA-N 288.347 1.882 30 40 CDEB C=CCC[C@H](O)CN1CCCC[C@H](N2CCN(C)CC2)C1 108331562 QCOKWFIBDAPMRV-IRXDYDNUSA-N 295.471 1.415 30 40 CDEB N#CCN(CC#N)C(=O)c1ccc2ccccc2n1 58194332 LEXUKICDQACSEN-UHFFFAOYSA-N 250.261 1.724 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC1CCC1 48181862 XONIZRNREQRPDC-UHFFFAOYSA-N 287.363 1.712 30 40 CDEB C#CCC(CC#C)(C(=O)OC)c1ccc(C(=O)OC)cc1 36469419 XLNKCMVSYGASNC-UHFFFAOYSA-N 284.311 1.931 30 40 CDEB in-vitro C=C(Br)CN1CCC[C@@H]1CC(=O)OC 179139193 UBRNVVVSJVSTTA-SECBINFHSA-N 262.147 1.923 30 40 CDEB C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@@H]2C(=O)Nc1ccccc1C#N 409379253 WGKDAJQBASKELD-JXFSHQFZSA-N 298.298 1.541 30 40 CDEB C[C@H](CNc1nccc(C#N)c1[N+](=O)[O-])[S@](C)=O 95973786 MKBYFCTVUWRJJB-LWESTGQBSA-N 268.298 1.040 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C(=O)O 218415683 AXVCHVIFJCQFKV-NTZNESFSSA-N 297.307 1.321 30 40 CDEB C[C@H](/C(=N/O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 96524486 ZIABITYANTYEFC-MHESWEFBSA-N 272.282 1.206 30 40 CDEB N#Cc1cccnc1N1CCC(Oc2ncc(F)cn2)CC1 1228849134 LUXCVFCAMRYKOT-UHFFFAOYSA-N 299.309 1.930 30 40 CDEB N#Cc1ccc(N2C[C@H]3CCCC[C@]3(CO)C2)nc1 1888843733 ZBDGFWLPSMFQHL-UKRRQHHQSA-N 257.337 1.942 30 40 CDEB C#CCSc1nnc2c(=O)n(-c3ccccc3)ccn12 1888983053 NLOPYJITTUWIBY-UHFFFAOYSA-N 282.328 1.606 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1ccco1)C31CC1 100066186 GQFSYCSMKUJPSC-QJJNQKPTSA-N 282.299 1.811 30 40 CDEB Nc1cccc(S(=O)(=O)OCC(F)(F)F)c1 20155338 OYWAGUUKUCWLGA-UHFFFAOYSA-N 255.217 1.536 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1ccc(C)cc1 77701 WOFWENCYYAJXCB-LBPRGKRZSA-N 261.277 1.229 30 40 CDEB C#CCNC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 22760473 HKFRPXMTMFLLCG-AWEZNQCLSA-N 259.305 1.607 30 40 CDEB N#C[C@@H]1CC2(CCN1C(=O)c1ccccc1)OCCO2 1613590 YWXBZXLIVQMACV-ZDUSSCGKSA-N 272.304 1.558 30 40 CDEB N#CC1(C#N)[C@H](c2ccc(Cl)cc2)[C@]1(C#N)C(N)=O 1643314 UVWTVGYLRXETGV-GXFFZTMASA-N 270.679 1.466 30 40 CDEB C=CCn1c(=N)n(CCN2CCOCC2)c2ccccc21 975722 OQSHKSQVHSNFLJ-UHFFFAOYSA-N 286.379 1.440 30 40 CDEB C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCC 1823381 JZIOEMOEPZBVEH-UHFFFAOYSA-N 294.380 1.502 30 40 CDEB O=C1NC2(CCCCC2)C(=O)N1/N=C/c1cccnc1 3305791 CKSPXYLHYKOGMN-MHWRWJLKSA-N 272.308 1.670 30 40 CDEB CCSC(=S)N/N=C1/C(=O)N(C)c2ccccc21 104202577 IPMRQGNJMIYYIW-JLHYYAGUSA-N 279.390 1.995 30 40 CDEB CCOC(=O)/C(=C\N(C)C)C(=O)c1ccc(Cl)nc1 12858858 AZJVTESGPQVGHB-NTMALXAHSA-N 282.727 1.926 30 40 CDEB COc1ccc2cc(C#N)c(N3CCOCC3)nc2c1 13111403 NEAWDGIAWXCXEP-UHFFFAOYSA-N 269.304 1.952 30 40 CDEB CC[C@H](OC)/C(O)=N/S(=O)(=O)Cc1ccc(C#N)cc1 49460604 BZSNBECHZIOGLJ-LBPRGKRZSA-N 296.348 1.770 30 40 CDEB C[C@@H]1C(=O)N(CCC#N)C(=O)N1c1ccc(F)cc1 39969542 WIFODCJBBZNAPJ-SECBINFHSA-N 261.256 1.896 30 40 CDEB N=C1NNC(=N)C1=NNc1cccc(Cl)c1Cl 4477412 ZUZNWHMCVQXSSQ-UHFFFAOYSA-N 271.111 1.824 30 40 CDEB [N-]=[N+]=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 15240792 IWBGFVPMEBHCBH-UHFFFAOYSA-N 290.331 1.640 30 40 CDEB CCc1c[nH]c(SCC(=O)N[C@@](C)(C#N)C2CC2)n1 96474539 JIMHNUCPYTXZQP-ZDUSSCGKSA-N 278.381 1.873 30 40 CDEB C#CCOc1cc(F)ccc1NC(=O)N[C@H](C)[C@H](C)CO 96435291 MGZGDAONQVCAPN-GHMZBOCLSA-N 294.326 1.976 30 40 CDEB CCc1nnc2n1CCN(C(=O)c1ccc(C#N)c(C)n1)C2 69415667 DKVOSBXWDDORRS-UHFFFAOYSA-N 296.334 1.072 30 40 CDEB C#CCn1c([C@H]2CC(=O)N(CCOC)C2)nc2ccccc21 21172031 FWYJYFURYOKPRX-ZDUSSCGKSA-N 297.358 1.632 30 40 CDEB N#Cc1nccnc1NC[C@@H]1CN2CCCC[C@@H]2CO1 90145099 DYEFNYVQYGSUAR-VXGBXAGGSA-N 273.340 1.013 30 40 CDEB N#C[C@]1(N)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 242547627 KOBXVIGDKABEQS-XHSDSOJGSA-N 298.367 1.847 30 40 CDEB C=CCNC(=O)[C@@H](C)Nc1ccc(NC(=O)COC)cc1 32771680 PTVOSRVJLHWFKE-LLVKDONJSA-N 291.351 1.374 30 40 CDEB C#CCNC(=O)CCCC(=O)c1ccc(OC)cc1 49084278 IXDWWXXTWVLYNI-UHFFFAOYSA-N 259.305 1.798 30 40 CDEB CC(C)c1ccc(S(=O)(=O)OCC(=O)O)cc1 1760698 KKAUNXIKTRQMJH-UHFFFAOYSA-N 258.295 1.600 30 40 CDEB C[C@@H]1C(=O)O[C@@H]2[C@H]3[C@](C)(O)C=CC(=O)[C@]3(C)CC[C@H]12 5377157 NGPDZEACIWDCKX-COGJZFJHSA-N 264.321 1.470 30 40 CDEB biogenic CC[C@]1(C)NC(=O)N(/N=C/c2ccccc2C(=O)O)C1=O 3528348 JZYRZIYTLIAGAB-GFKDLEGOSA-N 289.291 1.439 30 40 CDEB CCNC(=O)C[C@H]1S/C(=N\c2ccccc2)NC1=O 5509891 JUUOXXJBADPNTC-SNVBAGLBSA-N 277.349 1.432 30 40 CDEB N#Cc1cccc(C(=O)N[C@@H]2CC[C@H]3OCCO[C@H]3C2)c1 252478121 ADYVSUBDSXNHLA-KFWWJZLASA-N 286.331 1.625 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1ccc(Cl)cc1 77883 SCMAYNJHIDNLTB-NSHDSACASA-N 281.695 1.574 30 40 CDEB N#C[C@H](C(=O)Nc1ccccn1)C(=O)C1CCCC1 104055923 PDVMDDBMPUPREZ-NSHDSACASA-N 257.293 1.919 30 40 CDEB N#CC1(C#N)[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)C(N)=O 1643315 UVWTVGYLRXETGV-ZWNOBZJWSA-N 270.679 1.466 30 40 CDEB C#CCN1CCC[C@H]1C(=O)Nn1cnc2ccccc21 72269966 INWBUIVJCOCWNL-AWEZNQCLSA-N 268.320 1.204 30 40 CDEB CC1=NNC(=O)[C@H]1[C@H](c1cccs1)C(C#N)C#N 104815698 VXCYKCCMEOGCCC-MNOVXSKESA-N 258.306 1.617 30 40 CDEB Cc1ccc(-c2nc(Cn3cnc(C#N)n3)no2)cc1 48365607 CKNAJLJFTFDURB-UHFFFAOYSA-N 266.264 1.557 30 40 CDEB N#Cc1ccc(C(F)(F)F)nc1N1CCOCC1 38419000 MUMVLEMLHNIBNJ-UHFFFAOYSA-N 257.215 1.809 30 40 CDEB N#Cc1ccccc1OCCn1nccc1[N+](=O)[O-] 48835022 VCECAJXBCDJOOQ-UHFFFAOYSA-N 258.237 1.742 30 40 CDEB C[C@@H]1CCc2ccccc2N1C(=O)Cn1cnc(C#N)n1 14144477 MLVOQXPXLUAFGY-LLVKDONJSA-N 281.319 1.518 30 40 CDEB C#CCOC(=O)c1cc([N+](=O)[O-])ccc1OC(F)F 97048415 HSBFVMGEEIZGBS-UHFFFAOYSA-N 271.175 1.986 30 40 CDEB C=C(C)Cc1c(C(=O)OC)c2n(c(=O)c1O)CCC2 26897279 IWUHUXGTADUEJF-UHFFFAOYSA-N 263.293 1.405 30 40 CDEB C#CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCCC1 226278549 GZSQYGCXDZWGGS-UHFFFAOYSA-N 296.330 1.658 30 40 CDEB CCOCCn1c(C#N)cc(N)c1O[C@@H](C)COC 225877822 QFJGGSWERCEFKC-JTQLQIEISA-N 267.329 1.392 30 40 CDEB CCS(=O)(=O)N(C)CCCNc1ccc(F)cc1C#N 96429173 YWPYNZPHOINDFZ-UHFFFAOYSA-N 299.371 1.781 30 40 CDEB CNC(=O)C1CCN(Cc2ccccc2C#N)CC1 57525506 XUSYYCCSQQWFCU-UHFFFAOYSA-N 257.337 1.516 30 40 CDEB CO/N=C/Nc1nc2nccc(-c3ccc(OC)cc3)n2n1 3133718 ONWBXVMDBXFLGO-UHFFFAOYSA-N 298.306 1.802 30 40 CDEB Cc1cc(C)n(-c2nncn2/N=C/c2ccco2)n1 3157224 SPQFJWUSAXBSHJ-VGOFMYFVSA-N 256.269 1.556 30 40 CDEB CC(=O)N[C@H](CC(=O)OCC#N)c1cccs1 12173101 GQHWSNVOAOVIQL-SECBINFHSA-N 252.295 1.382 30 40 CDEB C=CCCC(=O)NCc1cccnc1N1CCN(C)CC1 15075470 JHSJBVUYGNIXDU-UHFFFAOYSA-N 288.395 1.416 30 40 CDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C/CC(C)C)cc1 5452681 CUEJSJCPGPOKHN-NTEUORMPSA-N 297.380 1.955 30 40 CDEB Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](C)[C@]3(C=O)C2)cc1 605707325 VYKFOJTWHMZIDM-BPLDGKMQSA-N 293.388 1.841 30 40 CDEB NC(=O)/C(=N\Nc1cccnc1)c1nc2ccccc2s1 4235646 HNXSCSLMIHGZJY-XDHOZWIPSA-N 297.343 1.993 30 40 CDEB C=CCCC(=O)NCC1CCN(c2nccnc2C#N)CC1 206600867 VEDVJLWVIDPJLK-UHFFFAOYSA-N 299.378 1.647 30 40 CDEB CN(C)C(=O)[C@H]1CCCN1Cc1ccccc1C#N 27566177 QQVFHSNSENMRHL-CQSZACIVSA-N 257.337 1.611 30 40 CDEB CC(C)C/N=C(/N)N1CCN(c2ccc(F)cc2)CC1 52036617 JVUGVDQNPYGQRE-UHFFFAOYSA-N 278.375 1.918 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC[C@]3(C)O[C@@H]3C[C@@H]12 105424960 SSZZFAJCDFWCJW-ROJVCUBYSA-N 264.321 1.973 30 40 CDEB biogenic,in-vitro Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCOCC1 24049761 NGEZBPKUGHQLLU-UHFFFAOYSA-N 290.367 1.205 30 40 CDEB O=C(/C=C/c1cccnc1)c1cccc(-n2cnnn2)c1 7586201 XRTBMPAXQLKWTF-VOTSOKGWSA-N 277.287 1.953 30 40 CDEB CN1CCN2c3ccccc3CC(C#N)(C#N)[C@H]2C1 1619710 PHRHYKULVRKEER-CQSZACIVSA-N 252.321 1.397 30 40 CDEB CCOC(=O)[C@@H]1C(=S)NC(=O)[C@H](C#N)C12CCCCC2 4601764 PMRXCQSAOKXJGK-UWVGGRQHSA-N 294.376 1.713 30 40 CDEB CS(=O)(=O)CCCC(=O)N[C@H](C#N)C1CCCCC1 96451397 GTZLOLBZHNPLRF-GFCCVEGCSA-N 286.397 1.400 30 40 CDEB C[C@H](NC(=O)C#Cc1ccccc1)C(=O)NC1CCCC1 81588290 CKHCFZQTQRFZJU-ZDUSSCGKSA-N 284.359 1.602 30 40 CDEB N#CCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2 69453045 ISCYKVKBSDCWMA-UHFFFAOYSA-N 274.276 1.060 30 40 CDEB C=C(Br)CN(CCOC)CC(=O)OC 71912103 ZBMIZIFHIDFKAE-UHFFFAOYSA-N 266.135 1.016 30 40 CDEB COC(=O)[C@@H]1CN(c2ccc(C#N)c(Cl)c2)C[C@@H](C)O1 95413891 WUJRODUMLTUJHY-RNCFNFMXSA-N 294.738 1.978 30 40 CDEB N#CCc1ccc(C(=O)N2CCCC[C@@H]2C(=O)O)cc1 95989367 CBWFIWLPGIZRPX-CYBMUJFWSA-N 272.304 1.832 30 40 CDEB CC(=O)c1c(N(C(C)=O)C(C)=O)c(C#N)c2ccccn12 32603860 KUIOIZGVUOHPSN-UHFFFAOYSA-N 283.287 1.913 30 40 CDEB C/N=C1/S/C(=C/c2ccc3c(c2)OCCO3)C(=O)N1C 408928836 FCXHLQJZDXNSMX-CCQVQAEASA-N 290.344 1.990 30 40 CDEB COC[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1 217975037 JPWLXALDABDKRK-RYUDHWBXSA-N 251.307 1.389 30 40 CDEB Cc1ccccc1C(=O)NCC#CCN1CCOCC1 75164838 MNQDPUHJVNJUBF-UHFFFAOYSA-N 272.348 1.060 30 40 CDEB CCCc1[nH]nc(C(=O)N(C)CCC#N)c1[N+](=O)[O-] 96414330 OWYPLQFRMHTRID-UHFFFAOYSA-N 265.273 1.256 30 40 CDEB C=CCO[C@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12 96187038 NHHZNADWHWLKGU-AGIUHOORSA-N 279.315 1.555 30 40 CDEB C=CCn1c(=O)c2cc(F)ccc2n(CC#CC)c1=O 1775995444 WKBVAPOLNSPQFD-UHFFFAOYSA-N 272.279 1.512 30 40 CDEB CN(C)c1nc(N)nc(O/N=C/c2ccccc2Cl)n1 18194535 WNWSNVRKYCWBJV-VIZOYTHASA-N 292.730 1.586 30 40 CDEB CCn1cc(CNC(=O)c2ccc(C#N)cc2)cn1 32610938 IEGTZXXZQYHEBX-UHFFFAOYSA-N 254.293 1.705 30 40 CDEB COc1ccc(O)c(/C=N/NC2=NC(=O)[C@@H](C)S2)c1 48628 TVEMJSHEBKSLFL-NRLRWNIESA-N 279.321 1.342 30 40 CDEB COc1ccc(C#N)cc1NC(=O)NCCn1ccnc1 50108035 JROKLWWNLDQHHM-UHFFFAOYSA-N 285.307 1.585 30 40 CDEB C=CCNC(=O)[C@H](C)OC(=O)c1c(C)cccc1[N+](=O)[O-] 22004054 UOGAAZCEMSSXNO-JTQLQIEISA-N 292.291 1.751 30 40 CDEB CCOCCN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 42136485 LAWRDZOTMAASHQ-OAHLLOKOSA-N 287.319 1.362 30 40 CDEB Cc1ccnc2nc(C(=O)Nc3cccc(C#N)c3)nn12 7265593 RQTSLXAMDLAMMG-UHFFFAOYSA-N 278.275 1.557 30 40 CDEB O[C@@](C#CCN1CCOCC1)(c1ccccc1)C1CC1 26568933 GLXSPIZLVFEIKI-KRWDZBQOSA-N 271.360 1.620 30 40 CDEB C[C@H](C#N)OC(=O)c1cc(S(C)(=O)=O)ccc1Cl 3384626 XAFGZBNOOZCMLH-SSDOTTSWSA-N 287.724 1.812 30 40 CDEB N#Cc1cccnc1N1CCN(c2nccs2)CC1 19483375 CRGOTQUXPQUWSI-UHFFFAOYSA-N 271.349 1.736 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)NC1(C#N)CCC1 65591233 WJRUHXQWVPGKFB-UHFFFAOYSA-N 285.303 1.508 30 40 CDEB COC(=O)CS(=O)(=O)/N=C(\O)c1ccc(C)c(C)c1 69879317 LXDWAOOHMVULSV-UHFFFAOYSA-N 285.321 1.111 30 40 CDEB C#Cc1cccc(NS(=O)(=O)CCCOC)c1 69901026 DVJUAJMQRGYGAS-UHFFFAOYSA-N 253.323 1.446 30 40 CDEB N#Cc1ccc(N2CC[C@H](Sc3cn[nH]n3)C2=O)cc1 89780996 SEZCMWXCXSYDTJ-NSHDSACASA-N 285.332 1.574 30 40 CDEB COCc1nc(N(C)C)c(C#N)c(C)c1[N+](=O)[O-] 20791691 ZJCVKPRPSUDJHF-UHFFFAOYSA-N 250.258 1.382 30 40 CDEB CC(C)(C)C1=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C1 408563872 RGUARZYECQFYMD-SNVBAGLBSA-N 277.246 1.785 30 40 CDEB CCO[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 69617413 NAEVVKBHTOICPX-VXGBXAGGSA-N 294.332 1.628 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)C1(C#N)C#N 218356308 OSFJCHDPAGYDAK-NWDGAFQWSA-N 278.308 1.760 30 40 CDEB CCOC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 217975453 FJNNAMOHPXTNHI-CHWSQXEVSA-N 265.334 1.779 30 40 CDEB C=CCN1C[C@@H]2CN(C(=O)NCc3ccccc3)C[C@@H]2C1=O 96245004 LONMUBWRKPFIKV-CABCVRRESA-N 299.374 1.472 30 40 CDEB COC(=O)CN(CC#N)C(=O)c1cccc2ccccc12 78825130 ZOHIBRUDYXOSNL-UHFFFAOYSA-N 282.299 1.979 30 40 CDEB C#CCSc1nc2ccccc2c(=O)n1NC(=O)OC 2298130061 BGMQSGSOQMQLNP-UHFFFAOYSA-N 289.316 1.432 30 40 CDEB C#Cc1cccc(NC(=O)CCNC(=O)OCC)c1 32911738 JCRVTVYBOPLBCT-UHFFFAOYSA-N 260.293 1.743 30 40 CDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N 1643355 CZWGRXDLUZLXSX-DOMZBBRYSA-N 265.272 1.890 30 40 CDEB O=C1C(O)=C(CN2CCOCC2)C(=O)c2ccccc21 1664029 ZWIIQVURRWWUAF-UHFFFAOYSA-N 273.288 1.210 30 40 CDEB CC(C)[C@@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 3168797 MQRBTEXTXJWNHF-ZBFHGGJFSA-N 275.348 1.488 30 40 CDEB N#Cc1ccc(CN[C@@H](CC(N)=O)C2CCOCC2)cc1 97037620 UBBJRBGPTYJASS-HNNXBMFYSA-N 287.363 1.318 30 40 CDEB N#Cc1ccc(NCCNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)nc1 105574800 VCSPTSSTQTXSRS-FPMFFAJLSA-N 284.363 1.918 30 40 CDEB N#CCN1C(=O)C2(OCCCO2)c2cccc(Cl)c21 8019784 RWXNWYZOZMUFLF-UHFFFAOYSA-N 278.695 1.800 30 40 CDEB CCCOc1ccc(/C(C)=N/N)cc1CN1CCOCC1 20081912 QNXMOUQJEIEVBK-QGOAFFKASA-N 291.395 1.990 30 40 CDEB Cc1ccc(S(=O)(=O)N[C@@H](C#N)C(C)C)cc1 57539106 YOZOXMYVOLHCPI-LBPRGKRZSA-N 252.339 1.822 30 40 CDEB COCCNC(=S)N/N=C/c1cc(C)ccc1C 3287477 WMMSHYFNKYLHQU-OQLLNIDSSA-N 265.382 1.748 30 40 CDEB CN(C)C(=O)[C@H]1CCCN1CCOc1ccc(C#N)cc1 27566526 JPCHGRPALJRVAE-OAHLLOKOSA-N 287.363 1.490 30 40 CDEB NS(=O)(=O)c1ccc(NN=C2CCCC2)c([N+](=O)[O-])c1 5602724 YFEYWWVKTDTAOV-UHFFFAOYSA-N 298.324 1.584 30 40 CDEB Cn1cccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409407977 OJFQMSGBXMBSTD-XRRVDJEJSA-N 269.304 1.166 30 40 CDEB C=CCO[C@@H](C)C(=O)N1CCCN(c2nccs2)CC1 68894740 SHNFAXPTRCSFIU-LBPRGKRZSA-N 295.408 1.773 30 40 CDEB C[C@@](O)(CNc1nccnc1C#N)c1ccc(F)cc1F 71907736 KWROPCVFXBYHBO-CQSZACIVSA-N 290.273 1.946 30 40 CDEB COCCCN(C)S(=O)(=O)c1ccc(C#N)cc1C 71920977 YOBSRVKJCIZPEO-UHFFFAOYSA-N 282.365 1.524 30 40 CDEB N#Cc1cccc(OCCN2CCC[C@H]2Cn2cncn2)c1 69601202 WFOSXJSJVVESBD-HNNXBMFYSA-N 297.362 1.693 30 40 CDEB CC(=O)N1CC[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1 79436852 WIAHQQQSWYCFKR-GFCCVEGCSA-N 283.349 1.321 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)CO 218354961 RSPOPSUKMHDNRD-XQQFMLRXSA-N 299.779 1.743 30 40 CDEB N#Cc1ccc(NCCNC(=O)NC2CCCC2)nc1 31050873 BPUYDKYUJQOCRW-UHFFFAOYSA-N 273.340 1.607 30 40 CDEB COc1ccc(/C=N/Nc2nonc2N)c(OC)c1 4320859 XVFAGIUJZJQTPJ-AWNIVKPZSA-N 263.257 1.115 30 40 CDEB C=CCn1c(=O)c2c(OCC)c(CC)cnc2n(C)c1=O 9571686 DDBDEWMHEHTFIQ-UHFFFAOYSA-N 289.335 1.242 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)N(C)C(C)(C)C#N 28071883 DHICRYLTFQLOJC-UHFFFAOYSA-N 287.319 1.706 30 40 CDEB C=C[C@@H](C)[C@@H](NC(=O)c1ccn2cncc2c1)C(=O)OC 95459603 DFEPIHCNORDRDP-ZWNOBZJWSA-N 287.319 1.428 30 40 CDEB O=C1NC(=O)/C(=C\C(O)=N\c2nccs2)S1 2594836 UGKZKKXPJXYVON-ONEGZZNKSA-N 255.280 1.598 30 40 CDEB N#CCN(C(=O)c1cnc2ccccc2n1)C1CC1 49426126 HVMYJACLXYYJGZ-UHFFFAOYSA-N 252.277 1.758 30 40 CDEB CC(C)(C)C(=O)c1no[n+]([O-])c1/C(=N/O)C(C)(C)C 13758255 VAXDKXBRJKIMBJ-LCYFTJDESA-N 269.301 1.761 30 40 CDEB Cc1nc(CSc2nnc(C)c(C)c2C#N)no1 97080568 PBBAALNZRPPIDX-UHFFFAOYSA-N 261.310 1.949 30 40 CDEB 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273.340 1.893 30 40 CDEB C#CCNC(=O)N1CCN([C@H](C)c2ccccn2)CC1 97378382 ZKSLBKJOIYBOQB-CYBMUJFWSA-N 272.352 1.103 30 40 CDEB N[C@H](CCCC/N=C\c1ccccc1O)C(=O)O 104088570 AZWIURQJPPQYSB-PDICVPPASA-N 250.298 1.393 30 40 CDEB CCOC(=O)/C(=N/Nc1ccc2c(c1)OCO2)C(C)=O 13114135 UDKMXOXGMSXIAP-NTCAYCPXSA-N 278.264 1.335 30 40 CDEB Cc1nn(CC#N)c(=O)n1-c1cccc(C(F)(F)F)c1 4089254 YBCMXNQIZHYOBN-UHFFFAOYSA-N 282.225 1.885 30 40 CDEB Cc1cc(N)nc(SCC(=O)Nc2ccc(C#N)cc2)n1 9379127 QHIXYQCQQKCPNN-UHFFFAOYSA-N 299.359 1.970 30 40 CDEB C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 5677131 NPSXBASVMDRWRN-JXFSHQFZSA-N 280.283 1.391 30 40 CDEB Cc1ccc(N2C[C@@H](C(=O)N[C@H](C)C#N)CC2=O)cc1 68925962 TXDDEALCUHXAPN-NEPJUHHUSA-N 271.320 1.376 30 40 CDEB Cc1cc(C)n(C[C@@H]2CN(c3ncccc3C#N)CCO2)n1 69351401 IGIXBUXJOLWBLH-HNNXBMFYSA-N 297.362 1.672 30 40 CDEB C=CCN1C(=O)/C(=C\c2cnn(C)c2)SC1=S 96855694 WXWDIUUBYOXHIZ-WEVVVXLNSA-N 265.363 1.807 30 40 CDEB C=CCN(CCO)S(=O)(=O)c1c(F)cccc1F 89893956 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C#CCNC(=O)c1nn(-c2ccc(C)cc2C)nc1C 22762013 OYHAWCSEMKSBAJ-UHFFFAOYSA-N 268.320 1.556 30 40 CDEB CN(CCOc1ccc(C#N)cc1)C1CCS(=O)CC1 78969827 ODJVUKVFZFXLEG-UHFFFAOYSA-N 292.404 1.780 30 40 CDEB C=CCNC(=O)NCCNc1ccc([N+](=O)[O-])cc1 12562374 VULGOLQIPJKQRG-UHFFFAOYSA-N 264.285 1.492 30 40 CDEB Cc1ccc(C(=O)Oc2ccc(/C=N/N=C(N)N)cc2)cc1 59399019 HVDBACXVQKBCFL-VXLYETTFSA-N 296.330 1.822 30 40 CDEB Cc1cc(S(=O)(=O)N(CC#N)C2CC2)ccc1F 57556122 SEMDJPWOUBRHPJ-UHFFFAOYSA-N 268.313 1.811 30 40 CDEB C=CCSc1nnc(CCC(N)=O)n1C1CC1 12733556 LKNQGFXPWKUOPJ-UHFFFAOYSA-N 252.343 1.309 30 40 CDEB Cc1[nH]nc(O)c1[C@H](c1cccnc1)C(C#N)C#N 5276873 AKLJGXAHECGFKT-GFCCVEGCSA-N 253.265 1.614 30 40 CDEB C/C(=N\NC(N)=S)c1ccc(OC(F)F)cc1 5517018 CBAOFFAMLRFUBT-MKMNVTDBSA-N 259.281 1.845 30 40 CDEB CC1CCN(C(=O)CSc2ncc(C#N)c(N)n2)CC1 7045714 GGRYPALLNNGNPK-UHFFFAOYSA-N 291.380 1.281 30 40 CDEB C[C@](C#N)(NC(=O)CSc1ccccn1)C1CC1 7699670 DIZQBPWHHFVEGK-CYBMUJFWSA-N 261.350 1.982 30 40 CDEB N#CCN(CC#N)C(=O)c1ccc(-n2cccc2)cc1 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C[C@]1(N2CCCCC2)C[C@]2(O)C(=[N+]1[O-])CCC/C2=N\O 19319748 DPWDKYYZDRKCND-XPPKJQKXSA-N 281.356 1.289 30 40 CDEB N#Cc1ccc(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)nc1 1889057281 IOFTWFRWARRSBS-OKILXGFUSA-N 268.364 1.874 30 40 CDEB N#Cc1ncn(CC(=O)Nc2ncc(Cl)cc2Cl)n1 14143215 QHSUQWSWEPSSAK-UHFFFAOYSA-N 297.105 1.490 30 40 CDEB CC[C@@H]1CN(CC(=O)Nc2sccc2C#N)CCO1 27115119 ZJNPIGXAAWVRDK-LLVKDONJSA-N 279.365 1.669 30 40 CDEB O=C(CN1C(=O)/C(=N/O)c2ccccc21)Nc1ccccc1 5731457 ZBQLBUVRWZPHJN-OBGWFSINSA-N 295.298 1.850 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@@H]1c1cccs1 813514 WBTUVLZNPFPSJF-SNVBAGLBSA-N 262.290 1.556 30 40 CDEB C#CCNC(=O)CN(C)[C@@H](C)c1ccc(F)c(F)c1 23355844 QGHMIQHMCZDDHW-JTQLQIEISA-N 266.291 1.707 30 40 CDEB O=C(NO)c1ccc(=O)n(Cc2ccccc2Cl)c1 12560964 NUSBTEFOQXBCRM-UHFFFAOYSA-N 278.695 1.669 30 40 CDEB CN(CCC#N)C(=O)COC(=O)/C=C/c1cccs1 3282042 GSGIYTOGBMNGCN-AATRIKPKSA-N 278.333 1.677 30 40 CDEB C/N=C(/NC)NCc1ccccc1Cn1ccnc1 57887622 HLZDLNYLJWJXKJ-UHFFFAOYSA-N 257.341 1.226 30 40 CDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1cccn1C)CCO2 107720737 JKNRTTLGIXPZJS-BPLDGKMQSA-N 290.363 1.600 30 40 CDEB Cc1cc(C)nc(SCC(=O)N(CC#N)CC#N)n1 58201672 GMXSCARUWAKWCP-UHFFFAOYSA-N 275.337 1.061 30 40 CDEB COC(=O)[C@H](c1cccc(C#N)c1)N1CC[C@@H](CCO)C1 110670788 IAPGGSWZQLEHQH-WFASDCNBSA-N 288.347 1.477 30 40 CDEB CCCNC(=S)N/C=C1\C(=O)Oc2ccccc2C1=O 104300854 GTKUOCIVXCYNFI-NTMALXAHSA-N 290.344 1.546 30 40 CDEB C=CCNC(=O)CSc1nc2nc(C)cc(C)n2n1 3467009 TZBGGIKMSCJOAM-UHFFFAOYSA-N 277.353 1.135 30 40 CDEB c1ccc(OCCN/C(=N\C2CC2)NC2CC2)cc1 72271924 SAMXIHHVPXYICD-UHFFFAOYSA-N 259.353 1.925 30 40 CDEB COc1ccc2c(c1)[nH]c1c(=O)n(CCS)cnc12 5363826 XMFWOPOXRAYVIU-UHFFFAOYSA-N 275.333 1.816 30 40 CDEB CCC[C@H](C#N)NC(=O)Cc1ccc(-n2cnnn2)cc1 69462647 FCTFXWIGWYYJNN-GFCCVEGCSA-N 284.323 1.013 30 40 CDEB N#Cc1cccc([C@@H]2NC(=O)c3cccnc3N2)c1 69418602 XAWUSXRPSGKOEY-LBPRGKRZSA-N 250.261 1.807 30 40 CDEB Cc1nc2n(c1C)CCN(CC(=O)N(C)C(C)(C)C#N)C2 97201263 ONMSAXCHTSNVRH-UHFFFAOYSA-N 289.383 1.076 30 40 CDEB Cn1c(=O)n(C)c2cc(Nc3ncccc3C#N)ccc21 75094274 PLONIHFWCNPQPN-UHFFFAOYSA-N 279.303 1.887 30 40 CDEB C=C(Cl)CN(C)C[C@H](O)COCCOC(C)C 69616899 ADVPMVCAYUCTKQ-LBPRGKRZSA-N 265.781 1.473 30 40 CDEB C[C@](O)(CC(=O)NCC#Cc1ccccn1)c1ccccc1 195556806 LQQIXVHREARTTO-SFHVURJKSA-N 294.354 1.847 30 40 CDEB Cc1nn(C)c(C)c1/C=C1/SCCN1C(=O)CC#N 225246589 SWULAUIGCLVFEX-MDWZMJQESA-N 276.365 1.824 30 40 CDEB C=CCNC(=O)c1nnn(Cc2ccc(C)cc2)c1OC 96183396 ANHRDQBNZACDEW-UHFFFAOYSA-N 286.335 1.559 30 40 CDEB C=CC/N=C(\NC[C@H]1CC=CCC1)N1CCC(O)CC1 73902770 WYJZLWAASGKQMF-AWEZNQCLSA-N 277.412 1.931 30 40 CDEB Cc1nc(O)c(C#N)c(C)c1I 952990004 RPEFNTFTQRKDFE-UHFFFAOYSA-N 274.061 1.880 30 40 CDEB CC(C)OC(=O)CCC/N=C(\N)N1CCCCC1 154579365 PTLMFDQSUKERFQ-UHFFFAOYSA-N 255.362 1.519 30 40 CDEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C\CC(C)C)cc1 4683671 CUEJSJCPGPOKHN-ZROIWOOFSA-N 297.380 1.955 30 40 CDEB Cc1ccc(S(=O)(=O)N2CC[C@@]3(C=O)[C@H](C)[C@H]3C2)cc1 605707061 HTIURZQHNPQHFX-BPLDGKMQSA-N 293.388 1.841 30 40 CDEB CC(C)CCC[C@H](C)NC(=O)Cn1cnc(C#N)n1 14144134 GWGJLHWHWFDDMJ-NSHDSACASA-N 263.345 1.481 30 40 CDEB C=CCNC(=O)CN1CCN(c2ccccc2)CC1 57467015 SVYIBKXCXZUJDY-UHFFFAOYSA-N 259.353 1.111 30 40 CDEB O=c1nc(N/N=C/c2ccc(Cl)cc2Cl)cn[nH]1 12341024 LCQAOVPJERMRQJ-YIXHJXPBSA-N 284.106 1.918 30 40 CDEB N#Cc1c(F)cccc1NCc1cc(C(N)=O)no1 79099122 LFOAMAAVQKLKQB-UHFFFAOYSA-N 260.228 1.396 30 40 CDEB CC[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C[C@@H](C)O 72279693 KVVWCYSAOGVUPS-RHSMWYFYSA-N 287.407 1.835 30 40 CDEB Cn1cc(S(=O)(=O)/N=C(\O)CCc2ccco2)cn1 48520023 NHSHTMZPCJXJOF-UHFFFAOYSA-N 283.309 1.291 30 40 CDEB C#CCNC(=O)N1CCC(n2cccc2C(=O)OC)CC1 72230543 OUJIOTDPBCOMIN-UHFFFAOYSA-N 289.335 1.254 30 40 CDEB CCN(CC(=O)NC1(C#N)CCCC1)C[C@@H](C)C(=O)OC 65564845 FUFRFWIPAPFIEE-GFCCVEGCSA-N 295.383 1.070 30 40 CDEB COc1ccc(C2=NC[C@@H](Cn3cnc(C#N)n3)S2)cc1 14143713 LHUHMYAULICFGT-LBPRGKRZSA-N 299.359 1.721 30 40 CDEB CC(C)(C)C(=O)NCC(=O)N[C@@H](C#N)C1CCCCC1 96451378 LYMCNGYMXZWEDY-LBPRGKRZSA-N 279.384 1.737 30 40 CDEB C[C@@H](O)CN1CCN(Cc2ccccc2C#N)CC1 69949774 XWHUWPBTXVPJRY-CYBMUJFWSA-N 259.353 1.057 30 40 CDEB COC(=O)c1csc(NC(=O)c2cc(C#N)c[nH]2)c1 89404442 OWODNBPNBPAANZ-UHFFFAOYSA-N 275.289 1.987 30 40 CDEB CCO[C@@H]1C[C@H](N(C)CC(=O)NCC#N)C12CCCCC2 76040443 ZOCMFNSVUDQHNM-UONOGXRCSA-N 293.411 1.686 30 40 CDEB C=CCNS(=O)(=O)c1cc(C)c(OC)cc1C 74921699 HFQKSIIEDSCEOQ-UHFFFAOYSA-N 255.339 1.776 30 40 CDEB Cc1ccn(-c2nc(B3OC(C)(C)C(C)(C)O3)cs2)n1 198085642 CLYGHLXBULPYPR-UHFFFAOYSA-N 291.185 1.936 30 40 CDEB COc1cc(/C=C2\C(=O)ON=C2C)c([N+](=O)[O-])cc1OC 96193661 ANONPTMMFVJPQK-WTKPLQERSA-N 292.247 1.928 30 40 CDEB CC/N=C(/NCCOC)N(C)Cc1cccs1 96406091 TUQRLPRNMWXPFC-UHFFFAOYSA-N 255.387 1.792 30 40 CDEB CCOC(=O)[C@]1(C#N)C[C@@H](S(=O)(=O)CC)C[C@H]1C 242750742 ZYOMNLYOJVXKTB-SCVCMEIPSA-N 273.354 1.293 30 40 CDEB N#Cc1nccnc1N[C@H](CCO)c1cccs1 72293839 SBNGYEOEJBFKHV-SECBINFHSA-N 260.322 1.945 30 40 CDEB C[C@@H](NC(=O)c1cccs1)C(=O)N(CC#N)C1CC1 49426062 VOQFVOPOPXWIAD-SECBINFHSA-N 277.349 1.381 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1cnc(-c2cccs2)s1 100752485 UVMCNZLAAAYVSM-SSDOTTSWSA-N 291.357 1.940 30 40 CDEB COC(=O)[C@@H]1C[C@@H]1C(=O)N(CCC#N)c1ccccc1 78999922 WTMPMHJHDBKRQY-QWHCGFSZSA-N 272.304 1.742 30 40 CDEB CC(C)(C)NC(=S)N/N=C/c1ccccc1O 5713450 OANVZAJLFWBRAE-MDWZMJQESA-N 251.355 1.989 30 40 CDEB Cc1cc(C)n(/N=C\c2ccccn2)c(=O)c1C#N 4582423 XDIZUBXQBYDZSS-MFOYZWKCSA-N 252.277 1.614 30 40 CDEB O=C1CSC(=S)N1/N=C\c1ccc([N+](=O)[O-])s1 5327885 FZFHAWZTUDNIOH-OQFOIZHKSA-N 287.347 1.851 30 40 CDEB CCN(C(=O)Cn1cnc(C#N)n1)C1=CCCCC1 21914722 XREJWZBMKATTKF-UHFFFAOYSA-N 259.313 1.456 30 40 CDEB C=CCNC(=O)NCCc1ccc(OC)c(OC)c1 25052226 ATKNNFJSAUDZIV-UHFFFAOYSA-N 264.325 1.732 30 40 CDEB N#CCCN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 25220646 KBAQKZHPFMYDAQ-UHFFFAOYSA-N 297.355 1.046 30 40 CDEB C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2cccc(C)c2)n1 1428984 TYJAZCCLPHHQQR-MRXNPFEDSA-N 297.362 1.567 30 40 CDEB N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 104359013 MKPPFSIWUSMRAE-ACLZLYKJSA-N 291.310 1.699 30 40 CDEB N#Cc1ccc(F)c(COC(=O)c2nonc2N)c1 48324266 TXRPSEKAGBBBTD-UHFFFAOYSA-N 262.200 1.020 30 40 CDEB C=CCNC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 3410300 HPIULEZLFNDCFP-UHFFFAOYSA-N 277.715 1.296 30 40 CDEB Cc1nn(CCC(=O)/N=C2/NCCS2)c(C)c1[N+](=O)[O-] 2776941 AJDRIIMUVJLKCX-UHFFFAOYSA-N 297.340 1.017 30 40 CDEB Cn1ccc2ncc(B3OC(C)(C)C(C)(C)O3)cc21 306608462 WAVFHUKNKQMWCE-UHFFFAOYSA-N 258.130 1.873 30 40 CDEB C=CCNC(=O)NCCc1nnc(-c2ccccc2)o1 84638137 ZXMKGHBHOZVFAF-UHFFFAOYSA-N 272.308 1.764 30 40 CDEB CCc1n[nH]c(=N/N=C/c2ccc(Cl)cc2)n1N 408719819 GBLCHOSSDITRLA-VGOFMYFVSA-N 264.720 1.076 30 40 CDEB C[C@@H]1Cc2ccccc2N1C(=O)Cn1cnc(C#N)n1 14143023 JXAGMXQQEHBWSO-SNVBAGLBSA-N 267.292 1.128 30 40 CDEB O=C1N=C(O)/C(=N\Nc2cccc(Cl)c2)C(=O)N1 6861981 IDQVYARGLOQMGS-UHFFFAOYSA-N 266.644 1.314 30 40 CDEB C#CCNC(=O)CNC(=O)[C@@H](Cc1ccccc1)C(C)C 96416949 AIAYBQKNGSPXDE-HNNXBMFYSA-N 286.375 1.367 30 40 CDEB N#Cc1cccc(C(=O)OCCNc2cccnn2)c1 89774499 ZERJHWKIIPLPHV-UHFFFAOYSA-N 268.276 1.617 30 40 CDEB C=CCNC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C 72238426 NYVWPXNFZNFNFV-SECBINFHSA-N 272.370 1.599 30 40 CDEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)c1ccsc1)C2 225680646 QPSBYBCCYCXDIW-UHFFFAOYSA-N 285.328 1.507 30 40 CDEB CN/C(=N/Cc1cc(C)ncn1)NCc1ccco1 97229886 JSSDDXYKSYTNDE-UHFFFAOYSA-N 259.313 1.243 30 40 CDEB NC(=O)C(=NNc1cccnc1)c1nc2ccccc2s1 368147606 HNXSCSLMIHGZJY-UHFFFAOYSA-N 297.343 1.993 30 40 CDEB C=CCNC(=O)CN1CCC[C@H]1CN1CCCCC1 69077994 HVHSFWOKYMIPHS-AWEZNQCLSA-N 265.401 1.239 30 40 CDEB C=CCCN1CCC[C@@H](NS(=O)(=O)C2CC2)C1 1889111419 YLQCDRFCKNQFOQ-LLVKDONJSA-N 258.387 1.109 30 40 CDEB C=CCN/C=C1\C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C 5634173 XNEZKCKQRJQARJ-LCYFTJDESA-N 286.291 1.977 30 40 CDEB CC(=O)/N=C1/NC(=O)[C@H](CC(=O)c2ccccc2)S1 5829524 VERHPAFMRGJYFQ-NSHDSACASA-N 276.317 1.394 30 40 CDEB O=C1C=CC(=O)C1c1cccc(C2C(=O)C=CC2=O)c1 204013296 ANQXFTRUBPAVNU-UHFFFAOYSA-N 266.252 1.270 30 40 CDEB CCCOC(=O)[C@@H](S)[C@H](S)C(=O)OCCC 5497176 DLHAHKNSMQRENV-YUMQZZPRSA-N 266.384 1.490 30 40 CDEB CCOC(=O)N1CCC(=NNc2nc(C)cc(=O)[nH]2)CC1 18058153 TXQFMPMCUNJQBE-UHFFFAOYSA-N 293.327 1.099 30 40 CDEB N#Cc1ccc(Nc2ccc3c(c2)OCCO3)nn1 301937044 RUKRKUOEJQCDTO-UHFFFAOYSA-N 254.249 1.863 30 40 CDEB C=C1CCC=C(CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO 2332241407 YFJGKPLRMWQNGT-NFAWXSAZSA-N 250.338 1.849 30 40 CDEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccnc1 66302 YIUUFBGDANLMLH-GFCCVEGCSA-N 255.281 1.551 30 40 CDEB C#CCOc1c(Br)cc(CO)cc1OC 2093463 LHCRVPAGDRZTIB-UHFFFAOYSA-N 271.110 1.962 30 40 CDEB N#C[C@@H](C(N)=O)c1ncc(C(F)(F)F)cc1Cl 3047569 SGXVZJQZEFLZHU-RXMQYKEDSA-N 263.606 1.846 30 40 CDEB CNC(=S)N/N=C(/C)c1cc(OC)c(OC)cc1O 104317629 ZUUVJALLOGMBMS-AUWJEWJLSA-N 283.353 1.227 30 40 CDEB CC[C@@H](OC1CCCCC1)C(=O)N1CCOC[C@@H]1C#N 95415291 NWDJELCPRGEGSE-GXTWGEPZSA-N 280.368 1.865 30 40 CDEB N#Cc1cccnc1SCC(=O)NCC(F)(F)F 8745079 KETOZZUEBVGWEQ-UHFFFAOYSA-N 275.255 1.724 30 40 CDEB C#CCN1CCCN(c2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1 97141132 JLWQVZVLAMYONU-UHFFFAOYSA-N 299.334 1.616 30 40 CDEB COC(=O)[C@H]1C[C@H](OC)CN1Cc1ccccc1C#N 95959993 YDUDYRUUJMCPID-UONOGXRCSA-N 274.320 1.321 30 40 CDEB Cc1cccc(CS(=O)(=O)Nc2n[nH]c(C)c2C#N)c1 97377197 QIUQTGBPALVPBF-UHFFFAOYSA-N 290.348 1.840 30 40 CDEB Cc1cc(S(=O)(=O)NC2(C#N)CC2)c(F)cc1F 89570469 NORKPTHYYJSVKW-UHFFFAOYSA-N 272.276 1.608 30 40 CDEB C[C@H]1CN(C)CCN1C(=O)Cc1ccc(C#N)cc1 89938062 GIPXDVTYZAWZPY-LBPRGKRZSA-N 257.337 1.263 30 40 CDEB Cc1n[nH]c(N/N=C/C2=CC[C@@H]3C[C@H]2C3(C)C)nc1=O 24036791 HKHMGKUIFFMBTM-UOZUHTBQSA-N 273.340 1.863 30 40 CDEB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)O)cc1 218246171 AZPGEQBGEKJDGS-WZRBSPASSA-N 279.317 1.100 30 40 CDEB O=c1[nH]cnc2[nH]c(N/N=C\c3ccc(Cl)cc3)nc12 32455482 GUIBBOMKKOOYSI-BNCCVWRVSA-N 288.698 1.746 30 40 CDEB C#CCNC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2F)C1 46161681 IYJNZDRWBBLNKV-NSHDSACASA-N 274.295 1.236 30 40 CDEB CS(=O)(=O)CCOCCNc1cccc(F)c1C#N 96429663 KCXDWSJOYOLBLA-UHFFFAOYSA-N 286.328 1.170 30 40 CDEB CNC(=O)O/N=C(\N)[C@H](O)c1ccc(Cl)cc1 255188000 IFXIVMCMTOCQBA-MRVPVSSYSA-N 257.677 1.002 30 40 CDEB CCO/N=C1/C(=O)Nc2cc(N3CCCC3)ccc21 43953576 JFKQKPGXMWVSJI-UHFFFAOYSA-N 259.309 1.980 30 40 CDEB CC[C@@H](C)/N=C(/N)NC[C@H]1CCN(CC(F)(F)F)C1 58329460 RWROXPUIWDXNGZ-NXEZZACHSA-N 280.338 1.573 30 40 CDEB CC1(C)COB(c2cc(C(=O)O)ccc2Cl)OC1 169807989 PXQZJHPBTAKZRD-UHFFFAOYSA-N 268.505 1.806 30 40 CDEB COc1ccc(/C=N/[C@]2(C)CCS(=O)(=O)C2)cc1 5677619 NSMRCDSFUGWBQW-OZYJXZHSSA-N 267.350 1.691 30 40 CDEB CN(C)c1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-] 4359635 XXGKIAWLEUYHAV-MKMNVTDBSA-N 260.257 1.135 30 40 CDEB CC1(C)C(=O)[C@]2(C(=O)N(CC#N)CC#N)CC[C@H]1C2 1805568 MQGGRAUTNUKONP-HZMBPMFUSA-N 259.309 1.258 30 40 CDEB C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(F)cc1 14143655 FRRFQPILGNTLNT-SECBINFHSA-N 273.271 1.166 30 40 CDEB C=CCn1c(C)nnc1S[C@H]1C[C@@H](C)OC1=O 40462929 XNABQZJDMMIWFH-APPZFPTMSA-N 253.327 1.569 30 40 CDEB COC(=O)CCC(=O)COc1ccc(OC)cc1C#N 2322021 UGESATAKULWKSM-UHFFFAOYSA-N 277.276 1.468 30 40 CDEB Cc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 4844080 SXNTYLAHSFVOOV-UHFFFAOYSA-O 272.284 1.829 30 40 CDEB C[C@@](C#N)(NC(=O)CN1CCOc2ccccc21)C1CC1 26200146 BQVMBJKCGGIEIB-INIZCTEOSA-N 285.347 1.694 30 40 CDEB COc1ccc(S(=O)(=O)NC(C)(C)C#N)cc1C 57556261 AKBBUSNGEBCWRS-UHFFFAOYSA-N 268.338 1.584 30 40 CDEB C=CCN(CCC(=O)NC(=O)NC)Cc1ccccc1 27777198 TUAGHTCGDPPPDZ-UHFFFAOYSA-N 275.352 1.520 30 40 CDEB O=C1N[C@H]2CCCC[C@@H]2N/C1=C\C(=O)c1cccs1 22115297 WVBJXHAAPPRMLS-YNMOXFEVSA-N 276.361 1.845 30 40 CDEB Cc1n[n+](CC(=O)c2ccc3c(c2)CCCC3)c(C)n1N 27788931 YLCAMHMCHRPUIB-UHFFFAOYSA-N 285.371 1.263 30 40 CDEB N#Cc1c(F)cccc1N1CCC[C@@H](N2CCNC2=O)C1 72073074 RTRJUECGLVOCNC-LLVKDONJSA-N 288.326 1.691 30 40 CDEB C#CCNC(=O)c1ccc(N(C)CCC(F)(F)F)nc1 91458531 QZRZNYFAAJODRN-UHFFFAOYSA-N 285.269 1.833 30 40 CDEB Cc1cc(NC(=O)c2ccnn2C)n(CCC#N)n1 84104664 GCCLTTPNCRDQDJ-UHFFFAOYSA-N 258.285 1.091 30 40 CDEB N#Cc1c(NC(=O)c2ccncc2)nc2n1CCS2 72287807 FHXBVNPZJYYBHB-UHFFFAOYSA-N 271.305 1.508 30 40 CDEB Cc1c(I)c[nH]c(=O)c1C#N 75629382 JXJWUDGTXHXEOT-UHFFFAOYSA-N 260.034 1.160 30 40 CDEB in-vitro C=C(Br)CN1CCNC(=O)[C@@H]1C(C)C 66666258 AIFUVTHAAPWZGY-VIFPVBQESA-N 261.163 1.351 30 40 CDEB N#Cc1ccc(OCCN2CCC3(CC2)OCCO3)cc1 45749108 MQKLXQAOBPVOAD-UHFFFAOYSA-N 288.347 1.776 30 40 CDEB O=C(NCC#Cc1ccccc1)N1CCOC[C@H]1C1CC1 89888928 QLUWJBPZGJMBDG-INIZCTEOSA-N 284.359 1.859 30 40 CDEB CN(C)Cc1cn2c(n1)CN(Cc1cccc(C#N)c1)CC2 96197155 RFGVAGXNNBHIOI-UHFFFAOYSA-N 295.390 1.832 30 40 CDEB C#CCSc1nnc(C(OCC)OCC)n1C 252484732 GFXSWFZCMSOFLG-UHFFFAOYSA-N 255.343 1.612 30 40 CDEB N#Cc1cccnc1NCc1ccnc(N2CCOCC2)c1 45733234 SVLXLBGXTYFHBM-UHFFFAOYSA-N 295.346 1.797 30 40 CDEB CN(CCC#N)C(=O)CCCc1nc2ccccc2c(=O)[nH]1 75568059 WZQUJPKCZWORDH-UHFFFAOYSA-N 298.346 1.618 30 40 CDEB C[C@H]1SC(/N=C/c2ccc(N(C)C)cc2)=NNC1=O 41043 HJCWHNGDEWZBJF-MBBDXHFBSA-N 276.365 1.694 30 40 CDEB O=c1[nH]ncc(N/N=C\c2ccccc2O)c1Cl 5009447 AQLSAEPFORCHOK-ACAGNQJTSA-N 264.672 1.575 30 40 CDEB N#CC1(NC(=O)COC(=O)Cc2ccsc2)CCCC1 5658043 CUPPNMJRVGCASR-UHFFFAOYSA-N 292.360 1.786 30 40 CDEB C=CCCC(=O)N1CCC(N2CC[C@@H](OC)C2)CC1 1565521969 KRVBETPRVHXULE-CQSZACIVSA-N 266.385 1.664 30 40 CDEB N#Cc1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1 1098254 ISLVTRSKHUCDSE-UHFFFAOYSA-N 291.266 1.694 30 40 CDEB COC(=O)/C(O)=C\C(=O)c1ccc([N+](=O)[O-])cc1 100274441 BDZVKXCAHOSLIE-UXBLZVDNSA-N 251.194 1.392 30 40 CDEB C=CCN/C(=N/C(C)C)NCc1cccnc1-n1cccn1 72623045 XYZLDIZATMPHHF-UHFFFAOYSA-N 298.394 1.897 30 40 CDEB C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCC 12467173 QUIRACCDAZCGGN-UHFFFAOYSA-N 291.355 1.211 30 40 CDEB biogenic O=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)CCC1=O 2564749 ZSAYGLWAGGCYQB-UHFFFAOYSA-N 294.219 1.312 30 40 CDEB N#CC1(C(=O)NC[C@H](O)Cc2ccccc2)CCCC1 84525685 UANAUMBWDIBAOD-CQSZACIVSA-N 272.348 1.790 30 40 CDEB CC(C)(C)OC(=O)NC1(C=O)COC(C)(C)OC1 72221353 YZRONBRDHNAYCU-UHFFFAOYSA-N 259.302 1.232 30 40 CDEB N#Cc1ncn(Cc2nnc(-c3ccccc3)o2)n1 14143390 DTMLACIPLYBABC-UHFFFAOYSA-N 252.237 1.248 30 40 CDEB O=C(CO/N=C/c1ccccc1OC(F)F)NC1CC1 9452278 RCLLVFCCDQHRRI-FRKPEAEDSA-N 284.262 1.917 30 40 CDEB CCOC(=O)[C@@H](CS)NC(=O)c1ccccc1 68605049 CGFMDRAZIAGORP-SNVBAGLBSA-N 253.323 1.278 30 40 CDEB COC[C@@](C)(C#N)NC(=O)[C@@H](C)Oc1ccccc1 95429859 NKCZLIMWRMTZJX-BXUZGUMPSA-N 262.309 1.499 30 40 CDEB C=C[C@@H](C)NC(=O)C(=O)Nc1ccc(C(F)(F)F)nc1 95445961 WMOCNELQRPPGLF-SSDOTTSWSA-N 287.241 1.730 30 40 CDEB C[C@@H]1C[C@@H](C)CN(CC(=O)NC2(C#N)CCCC2)C1 7811159 SKUNRAJKEGATJL-CHWSQXEVSA-N 263.385 1.917 30 40 CDEB N#C[C@H]1CN(c2ccc(Br)cc2)CC1=O 72206691 UCPRGBBVTRLDQL-QMMMGPOBSA-N 265.110 1.978 30 40 CDEB N#Cc1ccc(C(=O)NCc2nnc3n2CCCC3)cc1 41139896 HIJAGMZITBJQFG-UHFFFAOYSA-N 281.319 1.416 30 40 CDEB CCS(=O)(=O)[C@@H](CO)/C(=N/O)c1cccc(Cl)c1 96524673 MKQNSPDUPKMYJA-GYXQTMOZSA-N 291.756 1.314 30 40 CDEB COC[C@]1(C#N)[C@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O 242473352 FGYVMJAPKNTLHT-JHJVBQTASA-N 283.324 1.492 30 40 CDEB N#Cc1ccccc1N1CCCN(CCn2cccn2)CC1 71824740 KDCZMSATFLUAED-UHFFFAOYSA-N 295.390 1.967 30 40 CDEB COC(=O)C[C@H]1CN(c2ccc(C#N)cc2F)CCO1 96453942 XRQJVWZXYPPOGZ-NSHDSACASA-N 278.283 1.466 30 40 CDEB C[C@]12CCC(=O)[C@@](C)(C=O)[C@@H]1CC[C@H]1OC(=O)C[C@@H]12 5883246 HCWZQNNOOOZJLI-ILYYPIBPSA-N 264.321 1.903 30 40 CDEB CC1(C)OB(c2ccc(C(=O)O)cc2O)OC1(C)C 206118144 NDYFQTYMKNKNRC-UHFFFAOYSA-N 264.086 1.390 30 40 CDEB CC(=O)OCc1onc(C)c1B1OC(C)(C)C(C)(C)O1 203985590 YRNILWIROPLDPN-UHFFFAOYSA-N 281.117 1.345 30 40 CDEB C=CCN1C(=O)/C(=N/n2cnnc2)c2ccccc21 2309085 JUQTZGUKHRQMRE-FOWTUZBSSA-N 253.265 1.063 30 40 CDEB CC1(C)CN(S(=O)(=O)c2ccccc2C#N)[C@@H]1C(=O)O 600892501 RNUHGDGXBDSIHU-LLVKDONJSA-N 294.332 1.042 30 40 CDEB C=CCOCc1noc2c1CN(C(=O)CCF)CC2 1565552010 NJORTSBZGPFCMZ-UHFFFAOYSA-N 268.288 1.622 30 40 CDEB C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)CCc1cncnc1 1565549302 UJAQMBANYSTXIL-ZNMIVQPWSA-N 287.363 1.601 30 40 CDEB CN1CCc2c(B3OC(C)(C)C(C)(C)O3)ccnc21 207033420 IKBRZFZLTDXDER-UHFFFAOYSA-N 260.146 1.373 30 40 CDEB N#CCCN1CCC(NC(=O)c2ccccc2)CC1 32860388 BNHLYJKEGLEGTI-UHFFFAOYSA-N 257.337 1.794 30 40 CDEB C=CCNC(=O)C(=O)N[C@@H](C)c1ccc(OC)cc1 6763500 ZPHAUZTWVMCSMZ-JTQLQIEISA-N 262.309 1.175 30 40 CDEB CN(CCC#N)C(=O)CN1CC[C@@H]2CCCC[C@@H]2C1 35174430 VASWBYITXIPOQT-UONOGXRCSA-N 263.385 1.871 30 40 CDEB C=CC/N=C(\N)NC[C@@H](c1ccc(F)cc1)N(C)C 58404825 JMBKMCGNKWBVHP-ZDUSSCGKSA-N 264.348 1.519 30 40 CDEB CCC[C@@H]1C[C@](C)(/C(C)=N/NC(N)=S)OC1=O 13571408 XDJBIMVYDYECDX-WCXCWQRFSA-N 257.359 1.317 30 40 CDEB N#Cc1ncn(CC(=O)Nc2ccccc2Cl)n1 14142981 IVRYTCUDZQXWHT-UHFFFAOYSA-N 261.672 1.442 30 40 CDEB CC(C)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1 7212529 SZPCOWISMUPPTK-JTQLQIEISA-N 252.339 1.881 30 40 CDEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2)NC1=S 17166935 YZBMEAFNXDVNMO-XFXZXTDPSA-N 274.345 1.939 30 40 CDEB COC(=O)C[C@H]1CN(c2ccc(F)cc2C#N)CCO1 83884718 LGEMLKNVEGXDOL-LBPRGKRZSA-N 278.283 1.466 30 40 CDEB CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OC 8830409 XGODTOTWVRSKPI-MKMNVTDBSA-N 287.772 1.914 30 40 CDEB aggregator C/N=C(/NCc1cccnc1N1CCCCC1)NC1CC1 72270958 ULFULKCBNQZALL-UHFFFAOYSA-N 287.411 1.899 30 40 CDEB Cn1c(CNC(=O)c2c[nH]c(C#N)c2)nnc1C1CCC1 97141941 XEMYTHFMHKNBDJ-UHFFFAOYSA-N 284.323 1.212 30 40 CDEB C=CCOc1cccc(N2C[C@@H](C(N)=O)CC2=O)c1 216873928 WIWDVKULRWCSOA-JTQLQIEISA-N 260.293 1.090 30 40 CDEB CC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1ccccc1 33551686 YVKWUHGSGIEMOL-CYBMUJFWSA-N 254.293 1.621 30 40 CDEB Cc1nc(C#N)c(C#N)n1Cc1ccc(F)c(C#N)c1 135490595 ONABETBKFZKNOT-UHFFFAOYSA-N 265.251 1.994 30 40 CDEB CCN(CC)C(=O)[C@@H](C#N)c1cc(Cl)ncn1 225828759 QUYOBLFQESPFCR-QMMMGPOBSA-N 252.705 1.606 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccccn1 96186256 AAKDXVZVOOETQH-HUUCEWRRSA-N 271.364 1.833 30 40 CDEB CC[C@@H](/C(=N/O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O 96524557 ORAJDSNOOWVCOK-IUZMTQGWSA-N 286.309 1.596 30 40 CDEB C=CCO[C@H]1C[C@H]2CN(Cc3ccccn3)CCN2C1 96110685 JFGWDQKGGSGPOY-HOTGVXAUSA-N 273.380 1.543 30 40 CDEB N#Cc1cccc(NC(=O)Cn2nnc(-c3ccco3)n2)c1 32769805 CVYHRCALEWGHCU-UHFFFAOYSA-N 294.274 1.443 30 40 CDEB CCN(CC#N)S(=O)(=O)c1ccc(C)c(F)c1 48276852 WLTIWZOJOUTQTK-UHFFFAOYSA-N 256.302 1.668 30 40 CDEB CCOC(=O)Cc1c(C)nc(S)c(C#N)c1C 1774141575 MBQKILGBPZYYJV-UHFFFAOYSA-N 250.323 1.964 30 40 CDEB Cc1ccc(S(=O)(=O)/N=C(\O)N2N=CC[C@@H]2C)cc1 5781568 OUUYOZGHNAGYNC-JTQLQIEISA-N 281.337 1.678 30 40 CDEB in-man C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)CCc1cncnc1 1565549301 UJAQMBANYSTXIL-RRFJBIMHSA-N 287.363 1.601 30 40 CDEB C=CCOc1nc(N2CCCC2)nc(N2CCCC2)n1 2492434 ZLBRIFGXLPPRNW-UHFFFAOYSA-N 275.356 1.637 30 40 CDEB CC(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2 4275169 WVIXRUWVRJZCBH-UHFFFAOYSA-N 263.322 1.483 30 40 CDEB CNc1ccc(/C=N/N2CCOCC2)cc1[N+](=O)[O-] 33044004 GDXLQVNZZYIRIF-NTEUORMPSA-N 264.285 1.303 30 40 CDEB NC(=S)N/N=C/c1cccn1-c1ccc(F)cc1 533160 QSCVHGJUJRHVLX-OVCLIPMQSA-N 262.313 1.784 30 40 CDEB O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/n2cnnc2)c1 3174225 ZDZCAJINHKJYMZ-SYZQJQIISA-N 283.194 1.670 30 40 CDEB CCN1CCCN(CC(=O)N[C@](C)(C#N)C(C)C)CC1 106583125 GFKFZMIAULDXEY-OAHLLOKOSA-N 280.416 1.068 30 40 CDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)C 8300761 UXROYUNYUZXNJA-MELADBBJSA-N 262.397 1.882 30 40 CDEB biogenic,in-vitro N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccccc2)c1=O 29750078 PWKHYOWBKSDTAG-UHFFFAOYSA-N 295.298 1.099 30 40 CDEB C#Cc1cccc(NC(=O)C(=O)NCc2ccccn2)c1 48590461 XDBFVRMJPGSTEI-UHFFFAOYSA-N 279.299 1.318 30 40 CDEB N#Cc1ccc(NCC(=O)N[C@@H]2CCN3CCCC[C@H]23)cc1 71862903 MYODPESDVCXFTN-HZPDHXFCSA-N 298.390 1.713 30 40 CDEB Cc1cc(C)n(C2CN(c3ncccc3C#N)C2)n1 69491562 SIOMCIGFGFLVOO-UHFFFAOYSA-N 253.309 1.828 30 40 CDEB C=CCN1C(=O)/C(=C/c2ccccc2OC)NC1=S 17166939 VICHQADBEWFVBR-LUAWRHEFSA-N 274.345 1.939 30 40 CDEB N#Cc1cccc(NC(=O)NC2(CO)CCOCC2)c1 69876479 LYFVYGINYUBCGV-UHFFFAOYSA-N 275.308 1.221 30 40 CDEB C#CCN1CCC(C(=O)N2C[C@@H]3CCCC[C@H]3C2)CC1 89261682 DHQYOOMRNULKGL-HOTGVXAUSA-N 274.408 1.980 30 40 CDEB C=CCNC(=O)c1cccc(NS(=O)(=O)CC)c1 29546451 YKDKAISWRJXYJG-UHFFFAOYSA-N 268.338 1.364 30 40 CDEB N#CCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1 409358002 JNVXWOBSXXOIHK-VGOFMYFVSA-N 291.357 1.783 30 40 CDEB O=C(O)C#Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 85396954 IQFCIHDKCCGFNH-UHFFFAOYSA-N 293.344 1.297 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)CO 225632848 WVSXHUFUQSFFFC-JHJVBQTASA-N 265.334 1.089 30 40 CDEB CCn1cc(S(=O)(=O)/N=C(\O)CC(C)C)cn1 96453135 QRSYPQPCYCHDPQ-UHFFFAOYSA-N 259.331 1.594 30 40 CDEB C=CCO[C@@H]1C[C@H]2CN(Cc3cccn3C)CCN2C1 96063754 HTFKEJMJYOZJRH-JKSUJKDBSA-N 275.396 1.486 30 40 CDEB N#CC1(NC(=O)[C@@H]2C[C@@H]2c2ccc3c(c2)OCCO3)CC1 76041494 IOMQRSCECAMLDZ-VXGBXAGGSA-N 284.315 1.734 30 40 CDEB C/C(=N/NC(=S)NCc1ccccc1)c1ncccn1 5618712 PAXLUFUOMQZBAR-WQRHYEAKSA-N 285.376 1.865 30 40 CDEB COC1=C/C(=C(/S)N2CCOCC2)C=CC1=O 13130784 DZDVGPJAKUGUBN-FMIVXFBMSA-N 253.323 1.129 30 40 CDEB in-vitro CC1(C)OB(c2ccn(C[C@H]3CCOC3)n2)OC1(C)C 307147625 PCBUALSRDYCGQZ-LLVKDONJSA-N 278.161 1.219 30 40 CDEB CCN1/C(=C(\C)N)C(=O)c2ccccc2S1(=O)=O 20622610 KFYCQZSGEYAWHE-DHZHZOJOSA-N 266.322 1.084 30 40 CDEB COC(=O)C(=NNc1ccc(C)cc1)C(=O)OC 90471 OSBRVJRPQJHYIF-UHFFFAOYSA-N 250.254 1.109 30 40 CDEB CSCCN(C)CC(=O)N[C@](C)(C#N)C(C)C 79075203 DNZWKFJPLZOGPL-GFCCVEGCSA-N 257.403 1.336 30 40 CDEB CCOC(=O)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4963155 LVJPOPBBYFTTPI-GHXNOFRVSA-N 296.239 1.854 30 40 CDEB Cc1cccc(N/N=C2\C(=O)NN=C2C(F)(F)F)c1 100355512 FKMGACSVNJDLME-UHFFFAOYSA-N 270.214 1.811 30 40 CDEB COC1=CC(=O)O[C@](/C=C\c2ccccc2)(OC)C1=O 8655466 DNQQKENQQURSCZ-CDNLZTBQSA-N 274.272 1.699 30 40 CDEB CC(C)CC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 24864084 OMOVFLOXEVOFBA-UHFFFAOYSA-N 299.374 1.889 30 40 CDEB CN(CCC#N)C(=O)CCOc1cccc(F)c1 34652997 SQMMTPHXYXEVCH-UHFFFAOYSA-N 250.273 1.967 30 40 CDEB C[C@]12CN(/N=C/c3ccncc3)[C@]3(C(N)=O)C[C@H]1CC[C@@]23C 100920488 UAZXCDHIGULQGJ-ZIKWNOOGSA-N 298.390 1.782 30 40 CDEB C=CC[C@@]1(Cl)C(=O)C(Cl)=C(N)C1(OC)OC 100101777 YXLOQWDRMYYQLS-SECBINFHSA-N 266.124 1.521 30 40 CDEB biogenic CO[C@@H]1C/C(=N/O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 102710288 ZVPSUEFQWUNIMY-AEAHUCMZSA-N 279.292 1.692 30 40 CDEB C[C@H](CC#N)NC(=O)CNC(=O)/C=C/c1ccccc1 58341280 DZOYFXGZCANJLO-ABZNLYFFSA-N 271.320 1.234 30 40 CDEB CCn1cc(C#N)c(=O)n(CCOc2ccc(C)cc2)c1=O 10851391 OUNNPNSPNUAGBB-UHFFFAOYSA-N 299.330 1.289 30 40 CDEB CCC[C@@H](C)NC(=O)CN(C)c1ccc(C#N)cn1 49032704 ZQHSDQOBKLQFSM-LLVKDONJSA-N 260.341 1.694 30 40 CDEB N#Cc1nncn1CC(=O)Nc1cccc2ccccc12 9459863 NTTYRTJWMKMUBF-UHFFFAOYSA-N 277.287 1.942 30 40 CDEB N#Cc1cccc(NC(=O)NCCN2CCOCC2)c1 69415072 HSQALGIMCAHOCX-UHFFFAOYSA-N 274.324 1.012 30 40 CDEB C[C@@H](O)CN1CCN(Cc2ccc(C#N)cc2)C[C@H]1C 71864222 UIYLBTCHMYMQQN-ZIAGYGMSSA-N 273.380 1.445 30 40 CDEB CCOC(=O)c1c(SC)c(C#N)c(=O)n2c1N(C)CC2 72329883 JSQGTBRIVHKTNQ-UHFFFAOYSA-N 293.348 1.068 30 40 CDEB CN(C1(C#N)CCC1)S(=O)(=O)c1cccnc1 95995646 AYPUQASAEVGCQS-UHFFFAOYSA-N 251.311 1.148 30 40 CDEB N#Cc1ccc(CCC(=O)N2CC(n3ccnn3)C2)cc1 225692296 NHPLTMRUDVWRGD-UHFFFAOYSA-N 281.319 1.166 30 40 CDEB C=CCN1CCN(C(=O)[C@H]2CCOC2)Cc2cccnc21 96198900 XUVQBHJDKZBVNV-AWEZNQCLSA-N 287.363 1.453 30 40 CDEB N#Cc1nccnc1N1CCC[C@H](COc2ncccn2)C1 1776001116 ZNMRIZNJICPGPT-LBPRGKRZSA-N 296.334 1.434 30 40 CDEB CCOC(=O)[C@H](C#N)[C@H]1C(=O)N(C)c2ccccc21 100620794 KMYZEJMZUPMXPJ-PWSUYJOCSA-N 258.277 1.449 30 40 CDEB in-vitro CN(C)C(=O)[C@@H]1CCCN1CCOc1ccc(C#N)cc1 27566524 JPCHGRPALJRVAE-HNNXBMFYSA-N 287.363 1.490 30 40 CDEB C=CCN(CC=C)C(=O)c1cnc2sccn2c1=O 58405124 QFPDAUNGIOIDDU-UHFFFAOYSA-N 275.333 1.570 30 40 CDEB CCN1CCC[C@@H]1CNC(=O)c1cccc(C#N)c1 19512508 VEUMFEPVHMKXAV-CQSZACIVSA-N 257.337 1.772 30 40 CDEB C=C(Br)Cn1cc([N+](=O)[O-])cc(C#N)c1=O 69622434 JVGGJMOPPNPUSL-UHFFFAOYSA-N 284.069 1.537 30 40 CDEB COc1ccc(C(=O)CCC(=O)NCC#N)c(Cl)c1 97056930 SEJKGEOZRRINNH-UHFFFAOYSA-N 280.711 1.951 30 40 CDEB C=CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O 409130212 MCXKOXNKJRECGY-JXMROGBWSA-N 289.247 1.379 30 40 CDEB N#C[C@@H](C(=O)N1CCCCC1)c1cc(Cl)ncn1 225828838 CNABEZXOJRXHJL-SECBINFHSA-N 264.716 1.750 30 40 CDEB C/N=C(/N)N1CC[C@@H]2[C@@H](CCCN2Cc2ccccc2)C1 195546260 GYEFNYZBPWBODD-JKSUJKDBSA-N 286.423 1.917 30 40 CDEB C=CCNC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1 225276881 CNVGAQKLVDAVTF-UHFFFAOYSA-N 299.421 1.555 30 40 CDEB C=C(Br)CNC(=O)N[C@](C)(CO)C1CC1 96475212 YJKSIXSTGJCBDT-SNVBAGLBSA-N 277.162 1.355 30 40 CDEB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)CC#N)cc1 50336930 BHHKVOXLWRTNRB-VIFPVBQESA-N 281.337 1.225 30 40 CDEB C=CCNC(=O)N1CCN(c2ccc(C#N)cc2F)CC1 69896878 ZNSSTPPSEWSOCN-UHFFFAOYSA-N 288.326 1.715 30 40 CDEB N#Cc1cccc(NC(=O)NCc2nncn2C2CC2)c1 75136620 BYCKMJMGMSMIBI-UHFFFAOYSA-N 282.307 1.806 30 40 CDEB COCOc1cncc(B2OC(C)(C)C(C)(C)O2)c1 201285627 QQXQHACJVWEZNT-UHFFFAOYSA-N 265.118 1.364 30 40 CDEB COc1ccccc1/C=C/C(=O)[C@H]1C(=O)C=C(C)OC1=O 23624429 JASPIELCFDXCEV-KIUWMYQTSA-N 286.283 1.923 30 40 CDEB COC[C@@H](C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 40528077 HBPIQDPOPFASRZ-MRVPVSSYSA-N 288.756 1.525 30 40 CDEB CC(C)(/C=N/O)/[N+]([O-])=C/c1cccc([N+](=O)[O-])c1 3141320 DOPVITRPUSRSLG-UPAULDTKSA-N 251.242 1.763 30 40 CDEB C=CCC1(Cc2ccsc2)C(=O)NC(=O)NC1=O 1701391 UMYRNHGQWURZCY-UHFFFAOYSA-N 264.306 1.219 30 40 CDEB CN(Cc1cccc(C#N)c1)Cn1nnnc1C(C)(C)C 54461985 YNCBMWOAMDXYGP-UHFFFAOYSA-N 284.367 1.932 30 40 CDEB CCOC(=O)C1=C(N)NC(=N)/C1=N\c1ccc(OC)cc1 100367870 VAYGZHQOQYZSME-UHFFFAOYSA-N 288.307 1.082 30 40 CDEB CC[C@@H]1CN(c2cccc(F)c2C#N)CCN1C[C@H](C)O 106906083 BFKZWUOXQAXKDO-QWHCGFSZSA-N 291.370 1.979 30 40 CDEB N#Cc1cccnc1NC1CCN(C(=O)C2CC2)CC1 43537365 YSUKACNPBBDSEO-UHFFFAOYSA-N 270.336 1.766 30 40 CDEB N#Cc1cccnc1NCC(=O)NCc1ccco1 44874432 LQXAUTIKKOOXRZ-UHFFFAOYSA-N 256.265 1.275 30 40 CDEB N#Cc1ccc(Cn2cc(-c3nnco3)ccc2=O)c(F)c1 58225596 KNONMOMCAJAJAS-UHFFFAOYSA-N 296.261 1.957 30 40 CDEB CCCCCCCOCCc1nc(N)nc(N)n1 100965199 HFLLQPKWPJOBAZ-UHFFFAOYSA-N 253.350 1.566 30 40 CDEB CN1CCc2c(C#N)c(N3CCCC3)n3cnnc3c2C1 13684026 QLUMILORHXUIEM-UHFFFAOYSA-N 282.351 1.189 30 40 CDEB CCN(CC)CC(=O)Nc1cc(OC)c(OC)cc1C#N 4722359 HVXKWUADFCSFOS-UHFFFAOYSA-N 291.351 1.856 30 40 CDEB C#CCCOC(=O)[C@@H](C)NC(=O)C1CCCCC1 71867555 PBXVJWBWSFMEGT-LLVKDONJSA-N 251.326 1.638 30 40 CDEB CC(C)[C@H](C#N)NC(=O)c1ccc2c(c1)OCCO2 70979730 HMAQAFKCFCJUMI-NSHDSACASA-N 260.293 1.736 30 40 CDEB CCNS(=O)(=O)[C@H]1CCN(CC(C)(C)CCC#N)C1 97051866 KCIDLOYAKJWBLY-LBPRGKRZSA-N 287.429 1.330 30 40 CDEB CC(C)(C)[C@H](C#N)NC(=O)c1ccc(-n2ccnn2)cc1 89822726 IINZETFYNPCOEB-ZDUSSCGKSA-N 283.335 1.935 30 40 CDEB N#CCCN1CCCN(Cc2ccc(C#N)cc2)CC1 25304001 SAYRDKPYGOHFII-UHFFFAOYSA-N 268.364 1.980 30 40 CDEB CC(/C=N\NC1=c2ccccc2=NC1=O)=C/c1ccccc1 31768909 ZTPSJMXRTKMSCQ-XNCYGOCXSA-N 289.338 1.634 30 40 CDEB CCOC(=O)[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1 217973848 UDLJNBRUSOUZER-AAEUAGOBSA-N 279.317 1.306 30 40 CDEB Cc1ccc(C)c([C@H](O)CN2CCO[C@H](C#N)C2)c1 75717581 OOCCZAHUSKGFFI-UKRRQHHQSA-N 260.337 1.561 30 40 CDEB CCN(CC)c1ccc(C(=O)NO)cc1[N+](=O)[O-] 226289686 POVANQGYSRLXHH-UHFFFAOYSA-N 253.258 1.560 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1cccc(F)c1 242648362 QUFHTXMXTIAHLC-IJLUTSLNSA-N 253.298 1.866 30 40 CDEB COC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C1(C#N)C#N 255189223 OMSSIXJBBGLLDY-FZMZJTMJSA-N 251.245 1.500 30 40 CDEB C[C@H]1C[C@H](OC(=O)CNc2ccc(C#N)cc2)C(=O)O1 95954581 VMAADFYZMHSDRB-CABZTGNLSA-N 274.276 1.217 30 40 CDEB CC#CCn1ccn(Cc2ccc(F)cc2)c(=O)c1=O 2086949979 RYEKPLDVTXSZQH-UHFFFAOYSA-N 272.279 1.221 30 40 CDEB C=CCN1CCO[C@@H]2CCN(C(=O)C3CC3)CC[C@H]21 2055745806 CGGYJTJPYNPXKL-ZIAGYGMSSA-N 264.369 1.274 30 40 CDEB CC(=O)Nc1nonc1Nc1csc(CC#N)n1 42420 LUXVWEPSGVAHOB-UHFFFAOYSA-N 264.270 1.294 30 40 CDEB CCOCCN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 42136487 LAWRDZOTMAASHQ-HNNXBMFYSA-N 287.319 1.362 30 40 CDEB COc1ccc(S(=O)(=O)OCC(F)(F)[N+](=O)[O-])cc1 3159306 QSKBHVVGXVFFJV-UHFFFAOYSA-N 297.235 1.270 30 40 CDEB C=CCO[C@@H](C)n1c(C)c(Br)c(=O)[nH]c1=O 6483222 PKARWJLDVIHUAW-ZETCQYMHSA-N 289.129 1.329 30 40 CDEB C[C@@H](CN1CCCC1=O)NCc1ccc(C#N)cc1 37782351 ICNGSTPRWWGDJB-LBPRGKRZSA-N 257.337 1.659 30 40 CDEB CN1c2ccccc2N(C)C1C1=C(N)N2CCC[C@@H]2C1=O 12637915 XYSUVUYNWRXWBY-GFCCVEGCSA-N 284.363 1.116 30 40 CDEB CC(C)=NN(C)/C=N\S(=O)(=O)c1ccccc1 104226836 PBAVEWGLZKVQDJ-XFXZXTDPSA-N 253.327 1.731 30 40 CDEB COCC/N=C1\C=C(NCCOC)c2ccccc21 2573171 WDAIKFORGLTLOD-BMRADRMJSA-N 260.337 1.713 30 40 CDEB CC[C@H](OC)/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 49460783 BDQKDDJZRPEJIJ-NSHDSACASA-N 282.321 1.628 30 40 CDEB Cc1sc2ncn(/N=C/N(C)C)c(=O)c2c1C 4174287 NATXADWAQFSGFD-AWNIVKPZSA-N 250.327 1.428 30 40 CDEB COc1cccc(/C=N/NC2=NC(=O)CS2)c1OC 9553569 VUQFLUMMOWOYDE-AWNIVKPZSA-N 279.321 1.257 30 40 CDEB C=CCNC(=O)N1CCN(C(=O)CC2CCCCC2)CC1 69697820 DNSXKBMBOCFXSQ-UHFFFAOYSA-N 293.411 1.997 30 40 CDEB C[C@H](C#N)CNC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1 72277550 GFRGCIQCJZOXHO-HIFRSBDPSA-N 299.374 1.496 30 40 CDEB COCc1ccccc1C(=O)NS(=O)(=O)CCCC#N 95987706 NBASPFXBLLIWIU-UHFFFAOYSA-N 296.348 1.196 30 40 CDEB C=CCO[C@H]1CN(c2nnc(C)s2)[C@@H]2CCCO[C@H]12 97953590 YOYMVKGFGRXBLX-WOPDTQHZSA-N 281.381 1.785 30 40 CDEB N#Cc1nccnc1N1CC(COc2cccnc2)C1 1776001843 OCDFXFHSXMZEAX-UHFFFAOYSA-N 267.292 1.258 30 40 CDEB CSC[C@@](C)(O)CNC(=O)c1cccc(C#N)c1 75157222 UVQQDCDJSVUNFB-ZDUSSCGKSA-N 264.350 1.402 30 40 CDEB N#Cc1cnc(N2CC[C@](F)(C(N)=O)C2)c(Cl)c1 1888835111 RMCWZDFFQRFZFA-LLVKDONJSA-N 268.679 1.010 30 40 CDEB CC1(C)OB(c2ccc([C@H](O)CO)cc2)OC1(C)C 201483592 IUUIXHZNCMYVSX-GFCCVEGCSA-N 264.130 1.012 30 40 CDEB CCNC(=NCc1csc(N(C)C)n1)NCC 97212753 IBTMVXKXDSFHCC-UHFFFAOYSA-N 255.391 1.284 30 40 CDEB C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)Cc1ccc(F)cn1 1565548452 DEGGHDUMXMZLIZ-GLQYFDAESA-N 290.338 1.955 30 40 CDEB CN1[C@H]2CC[C@H]1CC1(C2)C(C#N)(C#N)C1(C#N)C#N 100205457 ITLZHXBBBAGPSZ-QWRGUYRKSA-N 251.293 1.310 30 40 CDEB N/C(CS(=O)(=O)c1cc(Cl)ccc1Cl)=N\O 21957053 WNJPXDYIDJYUPO-UHFFFAOYSA-N 283.136 1.514 30 40 CDEB COC(=O)[C@@H]1C[C@@H](C#N)CN(C(=O)OC(C)(C)C)C1 1857794431 CNESOGOSZDRBOR-VHSXEESVSA-N 268.313 1.556 30 40 CDEB C[C@H](C#N)NC(=O)CCn1c(=O)oc2ccccc21 79297890 KALXHGDTWLWUJO-SECBINFHSA-N 259.265 1.013 30 40 CDEB C=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)C(=C)C 1608927 NEBBLNDVSSWJLL-UHFFFAOYSA-N 296.319 1.713 30 40 CDEB N#Cc1ccc(CN2CCC[C@H]2C(=O)N2CCOCC2)cc1 54445566 KJZPEFJHAUMZMM-INIZCTEOSA-N 299.374 1.381 30 40 CDEB COCCN1C(=O)C(=O)/C(=C(/C)N)[C@@H]1c1ccccc1 105524260 JWVDGEHKLZDBKQ-UKVQZPPCSA-N 274.320 1.018 30 40 CDEB C#CCNC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1 58407319 LINFSGBXURWTGY-UHFFFAOYSA-N 285.391 1.580 30 40 CDEB CC[C@@H](C)[C@@H](NC(N)=O)C(=O)Nc1ccc(CC#N)cc1 25401944 ZXTYLZBZGOHSKK-ZWNOBZJWSA-N 288.351 1.774 30 40 CDEB C=CCNC(=O)NCCNC(=O)c1ccccc1F 48844527 BULGFGFCEBOUBY-UHFFFAOYSA-N 265.288 1.041 30 40 CDEB C#CCNC(=O)c1nnn(-c2ccccc2)c1C(F)(F)F 69417429 RARLEMQPZMFMDB-UHFFFAOYSA-N 294.236 1.649 30 40 CDEB C#CCN(Cc1ccc(C)cc1)C[C@@H](O)COCC 71904864 RXFKSAOMCJEOIX-MRXNPFEDSA-N 261.365 1.828 30 40 CDEB CCO[C@H]1C[C@H](O)C12CCN(c1nccnc1C#N)CC2 95400800 SDSLURZFHZAAQP-STQMWFEESA-N 288.351 1.105 30 40 CDEB CCOCCC/N=C(/NCCc1nc(C)no1)NC1CC1 84801217 FFZCWLPRMWOTNI-UHFFFAOYSA-N 295.387 1.045 30 40 CDEB N#CCOc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1 408983337 BBPNOBUHTDVOBJ-GHMZBOCLSA-N 264.306 1.377 30 40 CDEB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225651609 NBEMGHPOFWBOJO-IHRRRGAJSA-N 279.361 1.262 30 40 CDEB CC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1ccc([N+](=O)[O-])o1 408732277 TVJXSJMMGXGRFY-NSHDSACASA-N 289.251 1.122 30 40 CDEB C=C(C)CN1CCN(C(=O)C[C@@H](C)n2cccn2)CC1 72398291 FDWNESHRQQUOEJ-CQSZACIVSA-N 276.384 1.555 30 40 CDEB CC(=O)/C(=C\N(C)C)c1nnnn1-c1ccc(Cl)cc1 33384997 WSWZIJQKKMQNJS-XYOKQWHBSA-N 291.742 1.807 30 40 CDEB C=CCO[C@H]1C[C@H]2CN(Cc3ccoc3)CCN2C1 96054967 PEWSDNBMXABREM-GJZGRUSLSA-N 262.353 1.741 30 40 CDEB CSc1ccc(S(=O)(=O)NC(C)(C)C#N)cc1 96502812 HALDCOMHGFKAJY-UHFFFAOYSA-N 270.379 1.989 30 40 CDEB C#CCNC(=O)NC[C@@H](C)Oc1ccccc1OC 80621504 IGGMFIRHVYCOKP-LLVKDONJSA-N 262.309 1.395 30 40 CDEB CCO[C@H](C)c1nc(Cn2cnc(C#N)n2)cs1 96418319 BHOWWVVJTNTDTI-MRVPVSSYSA-N 263.326 1.752 30 40 CDEB C=C(Br)CN1CCC[C@@H](NC(=O)C2CC2)C1 1006518014 BCEZIXQVJLOLGY-LLVKDONJSA-N 287.201 1.886 30 40 CDEB COc1cc(/C=N/NC(N)=S)cc(Cl)c1OC 13747251 QFZKLDDLOOZCLA-WLRTZDKTSA-N 273.745 1.524 30 40 CDEB CNC(=S)N/N=C1/C(=O)N(C(C)C)c2ccccc21 6327555 PVXJJCASASCIEM-RVDMUPIBSA-N 276.365 1.240 30 40 CDEB C=CCn1cnc2c(nnn2-c2cc(C)cc(C)c2)c1=O 4341856 UURYFQIIHCGOAP-UHFFFAOYSA-N 281.319 1.780 30 40 CDEB CCO/N=C(/Nc1ccccc1C)c1nonc1N 4461568 JRCCTJBTSJHHKM-UHFFFAOYSA-N 261.285 1.770 30 40 CDEB N#Cc1ccc(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 245204324 UEKSMFCTGXABKK-BYNSBNAKSA-N 278.311 1.865 30 40 CDEB Cc1oc(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)c(C#N)c1C 25948588 OMBXMBVCUBGNQQ-NXEZZACHSA-N 291.351 1.816 30 40 CDEB C=C(Br)CNC(=O)c1ccc(N(C)C)nc1 58291190 MZCLXRAHCQXNOL-UHFFFAOYSA-N 284.157 1.786 30 40 CDEB Cn1c([N+](=O)[O-])cnc1C=[N+]([O-])C1CCCCC1 104192307 YWBXVKCCSARDIJ-UHFFFAOYSA-N 252.274 1.590 30 40 CDEB C=C(C)COCCNC(=O)NCc1ccnc(C)n1 84290747 UZVBSFVMMKHYLF-UHFFFAOYSA-N 264.329 1.177 30 40 CDEB C=CCNC(=O)C(=O)NCCOc1ccc2ccccc2c1 59417439 IHMNWZYHUUWQQU-UHFFFAOYSA-N 298.342 1.637 30 40 CDEB Cc1cccc(S(=O)(=O)CCCn2ccnc2C#N)c1 97144329 ZSPKYTWKJWENRP-UHFFFAOYSA-N 289.360 1.927 30 40 CDEB CC(C)C(=O)Nc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 14143973 TUDMNIBRVGDVDG-UHFFFAOYSA-N 297.318 1.627 30 40 CDEB N#Cc1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1 26508669 RGBQOUHJVLOXBQ-UHFFFAOYSA-N 278.224 1.211 30 40 CDEB C#CCOC(=O)C[C@@H](C)NC(=O)C1CCCCC1 67622347 HNQNTBGPSQXHHM-LLVKDONJSA-N 251.326 1.638 30 40 CDEB COC(=O)C(C)(C)NC(=O)CNc1ccc(C#N)cc1 69323035 YFIGJSNTOQEGNJ-UHFFFAOYSA-N 275.308 1.038 30 40 CDEB C/N=C(\S)N/N=C(\C)c1ccc(N2CCOCC2)cc1 8687678 WMVBVNPRMFBNND-LFIBNONCSA-N 292.408 1.752 30 40 CDEB CCCN/C(=N/Cc1ccccc1)NCCC(=O)N(C)C 73508617 TYTRTGCXGHSKRO-UHFFFAOYSA-N 290.411 1.610 30 40 CDEB O=C1CN(/N=C\C=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1 226823333 HDTUGSTXHSAQIT-AKLBAWLESA-N 290.235 1.295 30 40 CDEB C=CCN1C[C@@H]2CN(Cc3cccs3)C[C@@H]2C1=O 96245007 LUKQTXJFLLMBDH-AAEUAGOBSA-N 262.378 1.824 30 40 CDEB C[C@H](CNC(=O)C1(C#N)CCCCC1)N1CCOC[C@H]1C 247978411 GPKLJTLVPADMLG-ZIAGYGMSSA-N 293.411 1.686 30 40 CDEB C[C@@H]1CCCN(/C(N)=N/C[C@H]2CN3CCCC[C@H]3CO2)C1 255961363 CTDSHXSVVDPQQG-ILXRZTDVSA-N 294.443 1.286 30 40 CDEB O=C(NCC#Cc1cccc(F)c1)[C@H]1CCCOC1 252488527 IUEZPMNBDHHZRP-ZDUSSCGKSA-N 261.296 1.720 30 40 CDEB Cc1noc([C@H](C)N2CCN(c3ncccc3C#N)CC2)n1 65624962 LCYAXCHBXQPDGW-NSHDSACASA-N 298.350 1.528 30 40 CDEB C=CCOC(=O)c1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 53706781 RZSICKPLCHKPRS-CYBMUJFWSA-N 288.347 1.731 30 40 CDEB C#CCCCCC(=O)N(C)[C@@H]1CC[S@@](=N)(=O)C1 725352445 VESNNRITOUIKEX-PIGZYNQJSA-N 256.371 1.457 30 40 CDEB CN(CCC#N)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C 5699690 AONWRLASDODURG-BXUZGUMPSA-N 298.408 1.557 30 40 CDEB [N-]=[N+]=Nc1nonc1NCNc1nonc1N=[N+]=[N-] 16136384 DFIDWEASQIOGRO-UHFFFAOYSA-N 264.169 1.818 30 40 CDEB COc1cc(CNC(=O)C2(C#N)CCCC2)ccn1 24438976 DUKZHVWUUHBKSW-UHFFFAOYSA-N 259.309 1.790 30 40 CDEB COc1c(C=O)cc(F)cc1B1OC(C)(C)C(C)(C)O1 2297736030 IBMZSPWUTVVLNF-UHFFFAOYSA-N 280.104 1.946 30 40 CDEB C(\Cc1ccc2c(c1)OCO2)=N/N=C1NCCCCN1 6513362 LVSQVPYQUPWBDG-CAOOACKPSA-N 274.324 1.273 30 40 CDEB C=CCO/N=C1\CC[C@@H](C(=O)OC)C(=O)[C@H]1C(=O)CCC 102942566 AJEGLIMKSFLHED-SALKJEMWSA-N 295.335 1.683 30 40 CDEB Cn1cc([C@@]2(C)CN(c3ncccc3C#N)CCO2)cn1 84673626 RPKVLJDNUXENRX-OAHLLOKOSA-N 283.335 1.439 30 40 CDEB CC(C)c1noc([C@H](C)O/N=C(/N)Cn2cccn2)n1 72920714 XOBRYJITMZFCDI-VIFPVBQESA-N 278.316 1.440 30 40 CDEB C=CCCS(=O)(=O)NC[C@H](O)c1ccccc1C 95433126 XBBKSGZYIGXOAR-ZDUSSCGKSA-N 269.366 1.524 30 40 CDEB COc1cccc2cc(/C(C)=N/NC(N)=S)oc12 5621252 HEBZWMCYHSGLJI-VGOFMYFVSA-N 263.322 1.999 30 40 CDEB CC[C@@H]1CN(c2ccc(C#N)cn2)CCN1C[C@@H](C)O 71859509 FCBIDSUTQZEPRF-TZMCWYRMSA-N 274.368 1.235 30 40 CDEB O=C1c2ccccc2C(=O)N1CC#CCN1CCCCC1 75172916 SZUNHWJFLSHRDA-UHFFFAOYSA-N 282.343 1.772 30 40 CDEB N#C[C@]1(C(=O)O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217996957 HRUUEARSTKDAEM-MWLCHTKSSA-N 285.708 1.481 30 40 CDEB Nc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 39448276 OTLZDVVBEMLOJM-UHFFFAOYSA-O 258.257 1.347 30 40 CDEB COCCCn1c(C)c(Br)cc(C#N)c1=O 187973373 DOYLGFNYAOYKCR-UHFFFAOYSA-N 285.141 1.827 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)N[C@H](C)Cn1cccn1 31401830 BDVSJNYSXINQIB-OLZOCXBDSA-N 298.346 1.727 30 40 CDEB C[C@H](C(=O)N(CC#N)CC(F)(F)F)n1cccn1 75105607 XLSJOLMRGFZTCY-MRVPVSSYSA-N 260.219 1.359 30 40 CDEB NC(=S)N/N=C/c1ccc(OC(=O)c2ccco2)cc1 566067 RXEMWHJLCOOATC-OVCLIPMQSA-N 289.316 1.666 30 40 CDEB O=C1CN(c2ccccc2)C(=O)CN1/N=C/c1ccco1 1611018 HGOVUVRORPKWHV-CXUHLZMHSA-N 283.287 1.489 30 40 CDEB N#Cc1cccc(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)c1 24973589 TVYIDTAANOUUCQ-NSHDSACASA-N 269.304 1.508 30 40 CDEB C#CCCNC(=O)c1cccnc1O[C@H]1CCOC1 244933206 CHFUIENVECCMHB-NSHDSACASA-N 260.293 1.002 30 40 CDEB C=C(C)Cn1ccn(-c2cccc(F)c2)c(=O)c1=O 2086945988 MUZYAPKQFZJARP-UHFFFAOYSA-N 260.268 1.714 30 40 CDEB C=CCN1CCO[C@@H]2CN(C(=O)C3CC(C)C3)CC[C@@H]2C1 1565548256 AAXJVFXBNHIOPJ-GYTBAZASSA-N 292.423 1.768 30 40 CDEB Cc1ccc2occ(/C=N/NC(N)=S)c(=O)c2c1 13496605 ULHQJOZPHSOQHJ-LHHJGKSTSA-N 261.306 1.269 30 40 CDEB Cc1nn2c(=N)c(C#N)n[nH]c2c1-c1ccccc1 100132570 RTJLYEJFJJXNEM-UHFFFAOYSA-N 250.265 1.384 30 40 CDEB N#CCOC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 20823440 XCFPRXKHFKEEPC-UHFFFAOYSA-N 276.336 1.386 30 40 CDEB COc1c(OC(C)=O)ccc(/C=N/O)c1[N+](=O)[O-] 369502 MCLSKSMSFDLZAS-VZUCSPMQSA-N 254.198 1.337 30 40 CDEB CC1(C)Cc2c(nn(-c3ccccc3)c(=O)c2C#N)CO1 215668 OWDFRBQDUVVHRH-UHFFFAOYSA-N 281.315 1.955 30 40 CDEB CC(C)(C)C(=O)NCCC(=O)OC1(C#N)CCC1 79059627 WVJOJDANNXMWRJ-UHFFFAOYSA-N 252.314 1.528 30 40 CDEB C#Cc1cccc(NC(=O)CNC(=O)Nc2cc(C)on2)c1 56341531 SECUOVWYEYFXST-UHFFFAOYSA-N 298.302 1.725 30 40 CDEB CCOC(=O)/C(Cc1ccc([N+](=O)[O-])cc1)=N\O 104321724 HLZCURQHIQGVIM-BENRWUELSA-N 252.226 1.531 30 40 CDEB CCN(CC)S(=O)(=O)c1ccc(SCC#N)nc1 12634333 XOZCPHXXUBLSDY-UHFFFAOYSA-N 285.394 1.728 30 40 CDEB N#Cc1cc(F)c(NC[C@@H](O)CN2CCCC2=O)c(F)c1 58225003 JPGCWLBXSRUYFW-SNVBAGLBSA-N 295.289 1.232 30 40 CDEB N/C(=N/C1CC1)NCc1ccc(CN2CCCC2)cc1 58329438 WDMLHOUSGOKCBG-UHFFFAOYSA-N 272.396 1.849 30 40 CDEB COc1ccc(NC(=O)[C@H]2CCCN2CC#N)cc1 48342442 LAYBYUVLXRCGSV-CYBMUJFWSA-N 259.309 1.622 30 40 CDEB Cc1ccc(C)c(NC(=O)C[N+]23CCN(CC2)CC3)c1 12971012 DWOYYFVIMZVJDA-UHFFFAOYSA-O 274.388 1.388 30 40 CDEB C[C@H]1COCCN1[C@H](C)CNC(=O)C1(C#N)CCCCC1 110587687 GPKLJTLVPADMLG-KGLIPLIRSA-N 293.411 1.686 30 40 CDEB C=CC/N=C1\S/C(=C/C(=O)OC)C(=O)N1CC=C 4699809 QMVLSSSUNUHINQ-FRGMPSNRSA-N 266.322 1.347 30 40 CDEB Cc1n[nH]c(=S)n(/N=C/c2cccc(F)c2)c1=O 6685098 BZBGSIBBMXARGQ-AWNIVKPZSA-N 264.285 1.631 30 40 CDEB CN(C(=O)CSc1ncn[nH]1)C1(C#N)CCCCC1 5737446 OPTFXGBARJGLHK-UHFFFAOYSA-N 279.369 1.582 30 40 CDEB COC(=O)CN(CC#N)C(=O)Cc1cccc(Cl)c1 96414472 IGMZRPQSYYBESI-UHFFFAOYSA-N 280.711 1.408 30 40 CDEB C[C@@H](C#N)OC(=O)c1ccccc1SCC(=O)N(C)C 7938944 ZTHXPDDIHKWKLN-JTQLQIEISA-N 292.360 1.936 30 40 CDEB CC[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1N1CCOCC1 84735666 IZSMSGGIYVARLJ-UONOGXRCSA-N 291.395 1.249 30 40 CDEB C#CCOc1ccc(/C=C2/NC(=O)N(CC=C)C2=O)cc1 409127531 NOVQSYZRBFXHHY-SDNWHVSQSA-N 282.299 1.777 30 40 CDEB N#Cc1ccc(S(=O)(=O)NC2(C#N)CCCCC2)cn1 95944600 PJMXNQGYRGAPIU-UHFFFAOYSA-N 290.348 1.458 30 40 CDEB Cc1cc(N2CCN(c3cccc(C#N)n3)CC2)ncn1 354663173 JVCKHCHMNVUKEB-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB CC(C)C(=O)C1=C2SCCN2C(=O)[C@@H]1CC(=O)O 62716488 VOBSPRBRNJHFJA-SSDOTTSWSA-N 269.322 1.103 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccn1 409408379 QFDQKKKQLQAOKN-XRRVDJEJSA-N 267.288 1.223 30 40 CDEB C=CCN1C(=O)C[C@H]2[C@H]1CCN2Cc1csc(C)n1 96245851 VGAYUIJMRGYYBB-OLZOCXBDSA-N 277.393 1.813 30 40 CDEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)[C@H]1CCCO1 253372850 GYTRXQOGFDTBMO-GBJTYRQASA-N 295.379 1.374 30 40 CDEB CC(C)(C)CN(CCC#N)C(=O)CCS(C)(=O)=O 96410993 JBXBIDALIOKEIL-UHFFFAOYSA-N 274.386 1.209 30 40 CDEB Cn1cc(CC(=O)N2CC(C#N)C2)c2ccccc21 575607033 JIYNUQBNQIJLMO-UHFFFAOYSA-N 253.305 1.703 30 40 CDEB CN1CC(=O)N=C1/N=C(\O)C12CC3CC(CC(C3)C1)C2 4165358 ROZPXOBPNYZFOV-UHFFFAOYSA-N 275.352 1.987 30 40 CDEB Cc1ccccc1[C@@H](C)NC(=O)Cn1cnc(C#N)n1 14143836 NQAPCWXQUFTGSD-LLVKDONJSA-N 269.308 1.336 30 40 CDEB C#Cc1cccc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)c1 46190045 WZZLFIRJAFPANY-ZDUSSCGKSA-N 270.332 1.863 30 40 CDEB CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]2O[C@@H]12 5210226 HQTCRHINASMQOA-UQPQVDFHSA-N 264.277 1.239 30 40 CDEB in-vitro CCN1C(=O)CS/C1=N/S(=O)(=O)c1cccs1 100973113 NFUUGOXHBFIEFP-MDZDMXLPSA-N 290.391 1.388 30 40 CDEB CC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C 20589441 PBRUALJXPXRDHW-UHFFFAOYSA-N 253.279 1.136 30 40 CDEB CCn1nnnc1/N=C(\O)c1ccc([N+](=O)[O-])c(C)c1 514940 JAOWDPTVXWTAAA-UHFFFAOYSA-N 276.256 1.546 30 40 CDEB CN1CCOC(=O)/C1=N/Nc1ccc(Br)cc1 103719311 YBWIRAGPYBQBHH-UVTDQMKNSA-N 298.140 1.663 30 40 CDEB N#Cc1c(-c2cccc(Br)c2)[nH]c(=O)[nH]c1=O 2843253 GEADRONITIHPFL-UHFFFAOYSA-N 292.092 1.364 30 40 CDEB CC(=O)N1CCN(CCCOc2ccccc2C#N)CC1 34674131 FZXAVQJXSZAPDV-UHFFFAOYSA-N 287.363 1.491 30 40 CDEB CC[C@H](CO)NC(=O)CSCc1ccc(C#N)cc1 95350684 QIJTZRQJTITKDS-CYBMUJFWSA-N 278.377 1.679 30 40 CDEB COC(=O)[C@]12C=C[C@@H](CC1)C(C#N)(C#N)C2(C#N)C#N 104374688 GBMTXUMSYNARHD-JQWIXIFHSA-N 266.260 1.193 30 40 CDEB N#CCC(=O)OCC(=O)Nc1nc2ccccc2s1 36613126 JFVXSNZENDAMMJ-UHFFFAOYSA-N 275.289 1.692 30 40 CDEB CCN(CC#N)C(=O)c1cc2ccccc2oc1=O 49426980 VRARYOFXVYZWTA-UHFFFAOYSA-N 256.261 1.779 30 40 CDEB N#Cc1ccc(S(=O)(=O)Nc2nccs2)cc1 19504575 YPMZWHLGLFEOKH-UHFFFAOYSA-N 265.319 1.816 30 40 CDEB Cc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1 6426543 FPGYLUZSPUFZAQ-UQDQQJHMSA-N 291.332 1.391 30 40 CDEB C#CCNC(=O)CC1(CC(=O)NCC#C)CCCCC1 71858660 UVPIZCRPYWGXAO-UHFFFAOYSA-N 274.364 1.216 30 40 CDEB C=CCN(CCO)S(=O)(=O)c1cc(C)sc1C 89582420 BHUFMWZWNIEBMB-UHFFFAOYSA-N 275.395 1.534 30 40 CDEB O=[N+]([O-])c1cccc(/C=N\NC2=CS(=O)(=O)C=C2)c1 31666978 DJZCHZJSHDBQGI-GHXNOFRVSA-N 279.277 1.302 30 40 CDEB in-vitro COc1ncnc2c1CN(c1ccc(C#N)cn1)CC2 97202382 PODPKPLCWFMTCH-UHFFFAOYSA-N 267.292 1.315 30 40 CDEB CN1Cc2cncn2C[C@H](COc2ccc(C#N)cn2)C1 96206793 FWCKGFRAXBCFNG-CYBMUJFWSA-N 283.335 1.290 30 40 CDEB C#CCOc1cc(F)ccc1NC(=O)N[C@H](C)COC 76081685 QIIGFIYEOPWVRG-SNVBAGLBSA-N 280.299 1.994 30 40 CDEB C=CCNC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC=C 5368344 UTYILTQSWPUKME-MPZDIEGVSA-N 260.337 1.029 30 40 CDEB CN(C)[C@@H](CNC(=O)c1cccc(C#N)c1)c1cccn1C 38674605 ARAXJJVAHJAYGU-INIZCTEOSA-N 296.374 1.929 30 40 CDEB O=C1CCCC(=O)C1=CNCCc1nc2ccccc2[nH]1 100168919 KIRZHLBVPRDGAN-UHFFFAOYSA-N 283.331 1.901 30 40 CDEB CCC1=C[C@H](CC)[C@@]2(C#N)C(=O)O[C@H]1C2(C#N)C#N 102918354 DWYHKXQAZZJHBH-WDMOLILDSA-N 255.277 1.832 30 40 CDEB COC1=C(Br)C(=O)c2ncccc2C1=O 1674813 VFJSDBUJXJBRRA-UHFFFAOYSA-N 268.066 1.714 30 40 CDEB N#Cc1ccc(OCC(=O)NCC[C@@H]2CCCO2)cc1 23876171 KQOSAKZNECZEQN-ZDUSSCGKSA-N 274.320 1.622 30 40 CDEB COC(=O)C(=NNc1ccccc1C)C(=O)OC 105252252 JSRJXYLNUYBTTR-UHFFFAOYSA-N 250.254 1.109 30 40 CDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1cnn(C)c1)CCO2 106803710 IMQPGGYUBDIQBN-KFWWJZLASA-N 277.368 1.355 30 40 CDEB C[C@@H](OC(=O)C1CC1)C(=O)Nc1sccc1C#N 14672290 FOYZSKPRIZBNGA-SSDOTTSWSA-N 264.306 1.900 30 40 CDEB N#Cc1ncn(Cc2cn(-c3ccc(Cl)cc3)nn2)n1 84421978 MPWAXPOLPJFFHX-UHFFFAOYSA-N 285.698 1.432 30 40 CDEB C=CCN1C(=O)N/C(=C/c2cc(OC)ccc2OC)C1=O 409129096 UIOYJNLAIRJITA-FMIVXFBMSA-N 288.303 1.783 30 40 CDEB CCc1nnc(Sc2ccc(N)cc2C#N)n1N 70462471 SEBNQZRJTIORBM-UHFFFAOYSA-N 260.326 1.159 30 40 CDEB CCN(C[C@@H]1CCOC1)S(=O)(=O)c1cccc(C#N)c1 49470223 SBVBNQFZJWZXLQ-ZDUSSCGKSA-N 294.376 1.605 30 40 CDEB C[C@@H]1C[C@H]1N1C[C@H](NC(=O)Nc2cccc(C#N)c2)CC1=O 96433713 JGRWGIALQCBHOW-LERXQTSPSA-N 298.346 1.689 30 40 CDEB CCNC(=NCc1nccn1CC(C)C)NCC 195530941 OENNZSKYHBMTQS-UHFFFAOYSA-N 251.378 1.614 30 40 CDEB C=CCO[C@H]1C[C@@H]2CN(Cc3nccs3)CCN2C1 96054973 PXTUZUPJWZYRDH-OLZOCXBDSA-N 279.409 1.604 30 40 CDEB COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 254623334 KMGHHKXNNCLNOS-LWWSYDQCSA-N 296.326 1.836 30 40 CDEB C[C@@H](CC(=O)N1CCN(C(=O)CC#N)CC1)c1ccccc1 252489237 JMDYTVPQSGSZTC-AWEZNQCLSA-N 299.374 1.765 30 40 CDEB CC(=O)Nc1cc2c(cc1N)-c1ccccc1/C2=N\N 16921826 LNWOTXRCGGBDEC-XDJHFCHBSA-N 266.304 1.919 30 40 CDEB COc1ccc(/C(C)=N/N)cc1CN1CCOCC1 19285822 QIUPAFKUHBGZPL-LFIBNONCSA-N 263.341 1.210 30 40 CDEB N#Cc1nccnc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 1888854030 WXODOYDAZYTVMP-NEPJUHHUSA-N 293.330 1.134 30 40 CDEB N#Cc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1 14229728 SWLWDVMTTHIYCZ-UHFFFAOYSA-N 265.272 1.909 30 40 CDEB C/N=C1\SC[C@@](O)(c2cccc([N+](=O)[O-])c2)N1C 100887812 LAXVTGXYRBEFEZ-JPQYHBGPSA-N 267.310 1.404 30 40 CDEB N#Cc1ccnc(N2CCN(c3ccncn3)CC2)c1 1150779126 QXQSUOILYPZJAQ-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB N#CCC[C@H](C#N)CN1CCN(c2ccccn2)CC1 32679728 FSVSLBJCNOLELS-CQSZACIVSA-N 269.352 1.647 30 40 CDEB O=C1C(=CNCC2CCNCC2)C(=O)c2ccccc21 246940 CHKGAZHCXIGTPV-UHFFFAOYSA-N 270.332 1.539 30 40 CDEB O=C1C[C@H](S(=O)(=O)O)C=C1Nc1cccc(Cl)c1 1615954 ZWBQUHXOTOGASO-SECBINFHSA-N 287.724 1.865 30 40 CDEB CC(C)Oc1ccc(C/N=C(/N)NC(=N)N)cc1Cl 2326448 NBWJNIXHABPXBB-UHFFFAOYSA-N 283.763 1.425 30 40 CDEB CCCCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21 5152811 CLXLNKCGGJRLOC-UHFFFAOYSA-N 294.314 1.681 30 40 CDEB C=CCOc1ccc(CNCCNC[C@H](C)O)cc1OC 22075888 ZYTHASYANGQBGE-ZDUSSCGKSA-N 294.395 1.320 30 40 CDEB COc1cc(/C=N/Nc2n[nH]c(=S)[nH]2)ccc1O 8470772 KDEOCDPBNBRULA-VZUCSPMQSA-N 265.298 1.627 30 40 CDEB C#Cc1cc(F)c(NC(=O)[C@@H]2CCS(=O)(=O)C2)c(F)c1 89261878 MBZHEVIJUUIOQU-SECBINFHSA-N 299.298 1.319 30 40 CDEB Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)o1 20034060 RHCFAROGHFQXPR-UHFFFAOYSA-N 274.305 1.981 30 40 CDEB CC(C)=CC(=O)OCC(=O)NC1(C#N)CCCC1 7651921 NYZBSMRZYAOKQR-UHFFFAOYSA-N 250.298 1.448 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(C#N)C#N 218343398 CMEVSIBETVSERF-WDEREUQCSA-N 264.281 1.370 30 40 CDEB CC(=O)N1CCC[C@H]1COS(=O)(=O)c1ccc(C)cc1 79436862 HRPUWRNUENMIMP-ZDUSSCGKSA-N 297.376 1.711 30 40 CDEB CC1(C)OB(c2ccc(F)c3c2NC(=O)C3)OC1(C)C 199562396 AOMZSAHXSMMSMC-UHFFFAOYSA-N 277.104 1.620 30 40 CDEB COc1cc(C#N)ccc1Cn1ccc([C@H](C)O)n1 97098305 NZKQYWNSISZNMF-JTQLQIEISA-N 257.293 1.865 30 40 CDEB C/C(CC(=O)Nc1ccc(C)c(C)c1)=N/NC(N)=S 5809934 JORBFIDVPZEENW-YBEGLDIGSA-N 278.381 1.841 30 40 CDEB Cc1cnn(CCC(=O)O/N=C(\N)c2cccs2)c1 17007934 MGZHRMMREMESHW-UHFFFAOYSA-N 278.337 1.507 30 40 CDEB Cc1nn(CC#N)c(=O)c2c1cnn2-c1ccccc1 13970571 FIUKJDPOFKXWQU-UHFFFAOYSA-N 265.276 1.414 30 40 CDEB C[C@H](NC(=O)OCc1ccccc1)/C(O)=N/c1ncn[nH]1 23141398 WOZLCPCHIIYYAP-VIFPVBQESA-N 289.295 1.708 30 40 CDEB N#Cc1c(NC(=O)NC2CC2)sc2c1CCNC2 48570555 KCIZFOBSHVMQAE-UHFFFAOYSA-N 262.338 1.549 30 40 CDEB N#CCSc1nc2[nH]ncc2c(=O)n1-c1ccccc1 3913791 QISCKSQXOJSFBD-UHFFFAOYSA-N 283.316 1.724 30 40 CDEB C[C@H](C#N)Sc1ccc(S(=O)(=O)N2CCCC2)cn1 5261712 NQFIVOVCOGZWMP-SNVBAGLBSA-N 297.405 1.870 30 40 CDEB C#CCN(Cc1cccc(C)n1)C(=O)Cc1cc(C)on1 96443238 WHNCXBKWAKPMEJ-UHFFFAOYSA-N 283.331 1.891 30 40 CDEB C=CCN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1 95437190 ZWADQMJQQZCAFG-UHFFFAOYSA-N 288.332 1.663 30 40 CDEB Cc1nnc2n1C[C@H](CNc1ccc(C#N)cn1)CC2 72276441 BTYYOIVRSHZSCE-LBPRGKRZSA-N 268.324 1.528 30 40 CDEB CCn1cnnc1CCNCc1cccc(C#N)c1 72289935 WCTKJEYKNFKFEV-UHFFFAOYSA-N 255.325 1.502 30 40 CDEB Cc1ccn(Cc2cc(=O)n3ccsc3n2)c(=O)c1C#N 97141199 XIYIASDGVTVXBM-UHFFFAOYSA-N 298.327 1.146 30 40 CDEB O=C(O)[C@@H](CS)NSc1ccccc1[N+](=O)[O-] 31772312 AYBHCMKJJHXKJX-ZCFIWIBFSA-N 274.323 1.575 30 40 CDEB CCCCN1C(=O)/C(=N\O)c2cc([N+](=O)[O-])ccc21 46084745 TTZRLVZEAYQNGB-QBFSEMIESA-N 263.253 1.920 30 40 CDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1ccccn1)C2 253374900 NWRDPEDEDCMVSD-YUTCNCBUSA-N 258.321 1.887 30 40 CDEB C=CCNc1nn(-c2ccc([N+](=O)[O-])cc2)nc1C#N 256048672 VJVVRVGDQYGPKZ-UHFFFAOYSA-N 270.252 1.645 30 40 CDEB CC(C)CCN(CCC#N)Cc1cc(=O)n2nccc2[nH]1 72692137 ZRSHPMZPJCBGKK-UHFFFAOYSA-N 287.367 1.784 30 40 CDEB O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3nnn[nH]3)o2)c1 4323034 CEYNFNFHSSBBKR-NTUHNPAUSA-N 299.250 1.814 30 40 CDEB COCc1c(Br)c(C)nc(O)c1C#N 8829096 SZELMRAWOFOSKD-UHFFFAOYSA-N 257.087 1.876 30 40 CDEB C=CCn1cnnc1S[C@@H]1CCCCNC1=O 22613005 VNMXRFWDAGQYQX-SECBINFHSA-N 252.343 1.225 30 40 CDEB C/N=C(\NCCc1cccnc1)NCCN1CCCCC1 95397752 RLOHKTRWURXQEJ-UHFFFAOYSA-N 289.427 1.275 30 40 CDEB CC[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@@H]1N1CCOCC1 84735664 IZSMSGGIYVARLJ-KBPBESRZSA-N 291.395 1.249 30 40 CDEB COc1cccc(CNC(=O)C2(C#N)CCOCC2)c1 44766073 ZBTKDWLMJQCPIS-UHFFFAOYSA-N 274.320 1.632 30 40 CDEB C[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 101357046 FPUULHKIPZJLDQ-MGBSGCIJSA-N 294.310 1.781 30 40 CDEB C#CCNC(=O)C[C@@H](NC(C)=O)c1ccc(Cl)cc1 39977623 FPVKVYHCALTZSU-CYBMUJFWSA-N 278.739 1.657 30 40 CDEB C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1cccc([N+](=O)[O-])c1 7891550 NRMLIEPSPGCTBE-CXUHLZMHSA-N 287.279 1.823 30 40 CDEB N#Cc1cnc(N2CC[C@H](C(CO)CO)C2)c(Cl)c1 72310944 JYEOBQRKUCHULW-JTQLQIEISA-N 281.743 1.034 30 40 CDEB COc1cc(C)c(S(=O)(=O)N[C@H](C)C#N)cc1OC 89575506 ZMWFYVBHJXQXFJ-SECBINFHSA-N 284.337 1.203 30 40 CDEB Cc1nn(Cc2ccn(-c3ccccc3)n2)c(N)c1C#N 89520858 ZBAIPKDXWPFFIM-UHFFFAOYSA-N 278.319 1.879 30 40 CDEB N#C[C@@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217996499 YOOBUDSPNVGZDG-GHMZBOCLSA-N 271.725 1.388 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)COC)cc1 218367787 BMQOUGUGTFEICB-RBSFLKMASA-N 293.388 1.916 30 40 CDEB COC(=O)COc1ccc(CC#N)cc1[N+](=O)[O-] 216760425 WWJFGNDTTMGIPS-UHFFFAOYSA-N 250.210 1.213 30 40 CDEB Cc1ccccc1NC(=O)NCC#CCN1CCOCC1 75164934 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C1CN(C[C@@H]2CO2)CCC1C1CCN(C[C@@H]2CO2)CC1 1481837 SNYUHPPZINRDSG-HZPDHXFCSA-N 280.412 1.208 30 40 CDEB in-man C[C@@H]1O[C@@]23CCCC[C@H]2[C@](C#N)(C(=N)O3)C1(C#N)C#N 4143828 RASWCAKLSZMKOI-DUBDDPSESA-N 270.292 1.843 30 40 CDEB C[C@@H]1CN(CC(=O)NC2(C#N)CCCCC2)C[C@@H](C)O1 40460826 NHXBRGPKLHSDKY-CHWSQXEVSA-N 279.384 1.438 30 40 CDEB CCOC(=O)c1nnn(-c2ccccc2C#N)c1C 117320 UNMRUMQKBZIHLM-UHFFFAOYSA-N 256.265 1.624 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@@]1(O)C=CC(=O)[C@]21C 4900010 LLQCRTZROWMVOL-QJTIQVHXSA-N 262.305 1.390 30 40 CDEB C=CCn1nnc(NC(=O)c2ccc(OC(C)C)cc2)n1 10010738 XTXVOJXYPRKXEC-UHFFFAOYSA-N 287.323 1.899 30 40 CDEB C[C@@H](C#N)Sc1nc2ccsc2c(=O)n1C 26104370 BUTOAVRVJFKMGN-LURJTMIESA-N 251.336 1.999 30 40 CDEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cccs2)C(=O)O1 3581819 KUCOBSFXMJXHTN-ZYOFXKKJSA-N 262.286 1.976 30 40 CDEB Cc1ccc(C=Nn2c(O)nc3ccccc3c2=O)o1 409352339 BZAICGADYZDRBK-UHFFFAOYSA-N 269.260 1.886 30 40 CDEB Cc1noc([C@H](C)N2CCN(c3ccc(C#N)cn3)CC2)n1 65608121 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32806212 HYPIQGRQRYQCFD-UHFFFAOYSA-N 278.268 1.617 30 40 CDEB Cc1cc(C(=O)N(CC#N)CC#N)ccc1[N+](=O)[O-] 284791 SISYNQLXJQLJIJ-UHFFFAOYSA-N 258.237 1.393 30 40 CDEB COc1ccc2c(=O)c(/C(O)=N/c3ncn[nH]3)c[nH]c2c1 76904987 OFEBQRJVUCWCPT-UHFFFAOYSA-N 285.263 1.291 30 40 CDEB Cc1ccc(C2[C@H](C#N)C(=O)NC(=O)[C@H]2C#N)cc1 1573082 XXYHTKJFRIWLAE-QWRGUYRKSA-N 253.261 1.015 30 40 CDEB C=C(C)CNC(=S)N/N=C1/C(=O)N(C)c2ccccc21 102977111 INBANXPONAVEMP-FOWTUZBSSA-N 288.376 1.407 30 40 CDEB C=C(C)[C@@H](O)[C@H](O)c1c(OC)ccc2ccc(=O)oc12 1649872 DKEANOQWICTXTP-ZIAGYGMSSA-N 276.288 1.772 30 40 CDEB biogenic,in-vitro C=CCNC(=S)NCc1ccc(OC)c(OC)c1 3204236 YZYBTEBCZCBVMY-UHFFFAOYSA-N 266.366 1.854 30 40 CDEB CC[C@H](C)/N=C(/N)NC[C@@H]1CCN(CC(F)(F)F)C1 58329458 RWROXPUIWDXNGZ-UWVGGRQHSA-N 280.338 1.573 30 40 CDEB C=CCNC(=O)COc1ncnc2sc(C)c(C)c12 3309726 HZAZQSJCFMEPBD-UHFFFAOYSA-N 277.349 1.989 30 40 CDEB C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2s1 2722838 XMUGRPOELPVXTE-UHFFFAOYSA-N 285.328 1.825 30 40 CDEB CC(=O)Nc1nc2ccc(C(=O)NCC#N)cc2s1 13729533 IKQMQRONIPVQPI-UHFFFAOYSA-N 274.305 1.508 30 40 CDEB Cc1cn2c(n1)CC[C@H](NC(=O)C1(C#N)CCCC1)C2 65473857 LTCGZUFXASMQQH-LBPRGKRZSA-N 272.352 1.707 30 40 CDEB N#CC1(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)CCCC1 97039444 NLWRPDSWIOGTQA-VHSXEESVSA-N 250.298 1.440 30 40 CDEB C=CCNC(=O)[C@H](C)N1CCN(C)c2ccccc2C1 69089297 IHJPYTNNZQTLMH-ZDUSSCGKSA-N 273.380 1.629 30 40 CDEB CCC(=O)Nc1ccc(C(=O)N(CC#N)CC#N)cc1 16991780 QCUJMQMNXMHEIG-UHFFFAOYSA-N 270.292 1.524 30 40 CDEB Cn1ccnc1CN1CCN(c2ccccc2C#N)CC1 69349440 UATIRONXXOPCTI-UHFFFAOYSA-N 281.363 1.614 30 40 CDEB N#Cc1cccnc1NC[C@@H]1CCCN1c1cccnn1 72276311 TYGIIIZBWWJZHS-ZDUSSCGKSA-N 280.335 1.824 30 40 CDEB CCCN(C)S(=O)(=O)/N=C(\O)c1cscc1C 89955550 VSHHANFNTXHNCU-UHFFFAOYSA-N 276.383 1.948 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C#N 218412344 RMWHGAKCUVVXSA-UTUOFQBUSA-N 284.768 1.462 30 40 CDEB CCCCn1c(C#N)cc(N)c1N1CCN(CC)CC1 225869571 CONFTYGBDLZRHF-UHFFFAOYSA-N 275.400 1.884 30 40 CDEB C[C@@H](CN=C(N(C)C)N(C)C)NC(=O)OC(C)(C)C 195291954 IRPNOJOWEHQITD-JTQLQIEISA-N 272.393 1.379 30 40 CDEB N#C[C@@H]1COCCN1C(=O)c1cc(Cl)c2c(c1)OCO2 76042334 XBABZYYIVSBLKC-SECBINFHSA-N 294.694 1.433 30 40 CDEB COc1ccc(CNCc2cnn(C)c2C)cc1C#N 95440165 QQBZUVCYVTWDEC-UHFFFAOYSA-N 270.336 1.899 30 40 CDEB C#CCOC(=O)[C@H]1OC(=O)[C@@H](CCCCC)[C@H]1C 12652378 XEZYHXQIKRHOBL-WOPDTQHZSA-N 252.310 1.921 30 40 CDEB C/C(=N\NC(=S)N1CCC(C)CC1)c1ncccn1 5521113 KEQMZUHDOQVGTO-LFIBNONCSA-N 277.397 1.807 30 40 CDEB COc1ccc(Cn2c(O)cc(C)c(C#N)c2=O)cc1 20031373 AKQVUTFQLAGGBG-UHFFFAOYSA-N 270.288 1.791 30 40 CDEB N#CC(C#N)C(C#N)(C#N)CC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 102993245 RJDFKPNYGPPVGO-GVXVVHGQSA-N 264.288 1.855 30 40 CDEB N#Cc1cnc(SCC(=O)Nc2ccccc2)nc1N 421730 WSRJPCWCWWRUKN-UHFFFAOYSA-N 285.332 1.661 30 40 CDEB CN(C)/C=N/c1nonc1-c1noc(C(F)(F)F)n1 6720090 SXWAWBUJZNIAEJ-KGVSQERTSA-N 276.178 1.360 30 40 CDEB O=C1[C@H]2CC/C(=N/O)C[C@@H]2C(=O)N1Cc1ccccc1 104659439 DPRQSIIXZGXVLX-NSLPOSAJSA-N 272.304 1.802 30 40 CDEB COC[C@@H](C)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 12581681 VSPXNHUSLHMCDY-SECBINFHSA-N 286.335 1.110 30 40 CDEB N#Cc1ccc(/C=C/C(=O)NCCNc2cnccn2)cc1 56486571 JXVFBHMHVZATSB-AATRIKPKSA-N 293.330 1.590 30 40 CDEB CCN1CCC(=NNS(=O)(=O)c2ccc(C)cc2)CC1 55072128 GDVHSCSLMDITDB-UHFFFAOYSA-N 295.408 1.745 30 40 CDEB N#Cc1ccnc(N2CCN(Cc3cscn3)CC2)c1 29452314 YDHBQULJNCHBBJ-UHFFFAOYSA-N 285.376 1.732 30 40 CDEB Cn1c(Oc2ccc(F)c(F)c2)c(C#N)c(=O)n(C)c1=O 14215877 USGUMENHDRPIFO-UHFFFAOYSA-N 293.229 1.026 30 40 CDEB CN(C)CCCOC1CCN(c2nccnc2C#N)CC1 75094125 CMAWQVWDOWLODF-UHFFFAOYSA-N 289.383 1.285 30 40 CDEB NC(=O)COc1c(Cl)cc(/C=N/O)cc1Cl 409226979 WVBSJLQKVKNSTG-QLKAYGNNSA-N 263.080 1.666 30 40 CDEB CCn1nc(C)c2nnn(Cc3ccc(C#N)cc3)c(=O)c21 72265376 FYZULONAIFGDFW-UHFFFAOYSA-N 294.318 1.236 30 40 CDEB COCCOc1c(N)cc(C#N)n1C[C@H]1CCCO1 225875937 NOXROMXGTVEKSR-LLVKDONJSA-N 265.313 1.146 30 40 CDEB C=CCOC[C@@H]1CCC[C@@]12CN(C(=O)N(C)C)CCO2 96051896 ALGWKJBBPGNTDA-DZGCQCFKSA-N 282.384 1.742 30 40 CDEB C/[N+]([O-])=C/c1cc2c(cc1Br)OCO2 255188583 KLVJSYPOYVLBJZ-WCIBSUBMSA-N 258.071 1.737 30 40 CDEB N#CCNC(=O)/C=C/c1ccccc1OC(F)F 60332182 BMSRLJIRSKSHAE-AATRIKPKSA-N 252.220 1.941 30 40 CDEB N#CCN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)C1CC1 58413825 RBTQBUULGVULTR-UHFFFAOYSA-N 289.291 1.949 30 40 CDEB NC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccccc1 100399412 PLJKRYTXVGQMBI-AQTBWJFISA-N 279.303 1.774 30 40 CDEB N/C(=N/CCc1cccc(Cl)c1)N1CCOCC1 104156077 FNDDGYYROAFHES-UHFFFAOYSA-N 267.760 1.529 30 40 CDEB CC(=O)/N=C1\NC(=O)/C(=C/c2cccn2C(C)=O)S1 5480825 UMYZXNFYGLXPAA-POHAHGRESA-N 277.305 1.255 30 40 CDEB CC1(C)OB(c2cc(CCO)cnc2Cl)OC1(C)C 307636699 VCEKWFYZWOOFJR-UHFFFAOYSA-N 283.564 1.569 30 40 CDEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(C(=O)O)cc2)C1=O 3528172 IDGLYUAATUEPFL-GFKDLEGOSA-N 289.291 1.439 30 40 CDEB C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccncc1 7059208 UNEKNNHMDBKFDZ-NSHDSACASA-N 287.344 1.993 30 40 CDEB COC(=O)c1cc(C#N)c(N2C[C@@H](C)O[C@H](C)C2)nc1C 20219169 AEVIIKRPBZKPEE-NXEZZACHSA-N 289.335 1.662 30 40 CDEB C/N=C(/N)N1CCN(c2cccc(C(F)(F)F)c2)CC1 52018724 OBQZAOXHLNJPOJ-UHFFFAOYSA-N 286.301 1.772 30 40 CDEB Cn1ncc2c(=O)n(Cc3ccccc3C#N)cnc21 2713063 FSEVBKJGFJBPSP-UHFFFAOYSA-N 265.276 1.050 30 40 CDEB CCC(/C=N/NC(=S)NCCN1CCOCC1)CC 23216328 VIXLVMZTDGZIMY-RVDMUPIBSA-N 286.445 1.205 30 40 CDEB N#Cc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1 4498573 HKNSPTQWYDVTAF-UHFFFAOYSA-N 275.289 1.192 30 40 CDEB CC(C)N(CC#N)C(=O)Cc1cccc([N+](=O)[O-])c1 84597230 ZONZXAXECURLIV-UHFFFAOYSA-N 261.281 1.898 30 40 CDEB CCn1cc(C#N)c(=O)n(Cc2ccc(Cl)cc2)c1=O 10850035 HJVCXTCDIRLDFV-UHFFFAOYSA-N 289.722 1.603 30 40 CDEB Cc1ncsc1C(=O)[C@H](C#N)C(=O)NC1CCCC1 102708138 PYJXPPSAGFGPQM-JTQLQIEISA-N 277.349 1.833 30 40 CDEB C=CCNC(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 22273107 OXTGTTSLQNXQBV-UHFFFAOYSA-N 296.392 1.372 30 40 CDEB O=c1cn[nH]c(=S)n1/N=C/c1cccc(Cl)c1 5181936 YPVZLMUXQPAWPI-WLRTZDKTSA-N 266.713 1.836 30 40 CDEB CCCCNc1nc(N)c(C#N)c(CC#N)c1C#N 19791832 HUDRYINPZGCVCT-UHFFFAOYSA-N 254.297 1.685 30 40 CDEB CC/N=C(/NCC)NCCNC(=O)c1ccc(Cl)cc1 66244865 JDXSKRKOYVYUQG-UHFFFAOYSA-N 296.802 1.645 30 40 CDEB C=CCNC(=O)[C@@H](C)Oc1cc([N+](=O)[O-])ccc1OC 15395016 WAGPKJIEPGKHOZ-SECBINFHSA-N 280.280 1.673 30 40 CDEB C/N=C(/N[C@H]1C[C@@H]1C)N1CCC(OCCCOC)CC1 97021780 DSSAKEZAJLAFIC-JSGCOSHPSA-N 283.416 1.488 30 40 CDEB C#CCN(CC#CC)C[C@H](O)COc1ccc(F)cc1 72304900 OIQVXTFUUWRIKM-HNNXBMFYSA-N 275.323 1.524 30 40 CDEB COCCN1C[C@H]2CN(CC#N)CC[C@@]2(c2ccccc2)C1 306139299 SUENDLHMGPHUAO-MSOLQXFVSA-N 299.418 1.732 30 40 CDEB CS(=O)(=O)/N=C(\O)c1ccc(F)c(Br)c1 76758252 VPKHLBPNKKZMCY-UHFFFAOYSA-N 296.117 1.852 30 40 CDEB CCN(CC)S(=O)(=O)c1ccc(C#CC(=O)O)cc1 85396959 AEQKEBLXFVWMKV-UHFFFAOYSA-N 281.333 1.153 30 40 CDEB C=C(C)CN(C)S(=O)(=O)c1ccc(OCC)nc1 96500828 XMZDUQYDGSSPLU-UHFFFAOYSA-N 270.354 1.677 30 40 CDEB C=C1C[C@@H](S(=O)(=O)CC)C[C@@]1(C#N)C(=O)OCC 96532253 BJYNFUDIBWFNHS-PWSUYJOCSA-N 271.338 1.213 30 40 CDEB COC[C@H](C)N/C(N)=N/Cc1ccccc1OC(F)F 69514222 ULLYOFDAHCKKMZ-VIFPVBQESA-N 287.310 1.727 30 40 CDEB C=C1C(=O)O[C@H]2C[C@@H](C)C([C@H](O)C[C@@H](C)O)=CC[C@@H]12 5086526 TVKYSIIBPQZNFW-GTYQYVJESA-N 266.337 1.572 30 40 CDEB CCNC(=NCc1ccnc(N2CCCC2)c1)NCC 161487907 GZOOHRWWXSOXAL-UHFFFAOYSA-N 275.400 1.757 30 40 CDEB Cc1ccc(S(=O)(=O)N2CC[C@@]3(C=O)[C@@H](C)[C@H]3C2)cc1 605707062 HTIURZQHNPQHFX-NWANDNLSSA-N 293.388 1.841 30 40 CDEB CCOc1cc(OC)ccc1C(=O)/C=C(\O)C(=O)OC 100010645 WJELRJZCVJDLMH-WQLSENKSSA-N 280.276 1.892 30 40 CDEB N#Cc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1 28023515 HVVYJQCEYFYXGQ-UHFFFAOYSA-N 272.304 1.537 30 40 CDEB C=CCN(CC=C)S(=O)(=O)c1ccccc1[N+](=O)[O-] 2736745 CLOUPRXAUMFASC-UHFFFAOYSA-N 282.321 1.958 30 40 CDEB NC(=S)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 46216 MKLVOOKVFCHNCG-NYYWCZLTSA-N 258.690 1.415 30 40 CDEB COc1ccccc1-n1nnnc1S[C@H](C)C#N 32910375 BYKYOUNPFQAEJJ-MRVPVSSYSA-N 261.310 1.675 30 40 CDEB N#C[C@H](C(=O)Cn1cncn1)c1nc2ccccc2[nH]1 41495053 WPKFPQBNFBYGPU-SECBINFHSA-N 266.264 1.031 30 40 CDEB CC(=O)C1=C(C)NC(=O)[C@H](C#N)[C@H]1c1cccc([N+](=O)[O-])c1 185528 VCNQQNJFPTUNOB-TZMCWYRMSA-N 299.286 1.811 30 40 CDEB Cc1csc(CNS(=O)(=O)c2ccc(C#N)cc2)n1 42316877 YBRANAHQPAOZME-UHFFFAOYSA-N 293.373 1.802 30 40 CDEB COc1cc(/C=N/N2CCOCC2)cc(OC)c1O 1451747 RCXBGGIXZBTMEP-NTEUORMPSA-N 266.297 1.076 30 40 CDEB CC(CO)(CO)/N=C\c1cc(Cl)cc(Cl)c1O 100091806 DIHGZQTUNKSDAV-CPSFFCFKSA-N 278.135 1.861 30 40 CDEB CCCNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 27465235 SKZTYGKHBWPRQL-UHFFFAOYSA-N 295.364 1.018 30 40 CDEB N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CO)cc1 36796884 KKQLOXIREAOCLN-GFCCVEGCSA-N 280.349 1.094 30 40 CDEB CCOc1cc(C#N)cc(Cl)c1OCC(N)=O 2762804 FMKQOOBFRDNOQB-UHFFFAOYSA-N 254.673 1.474 30 40 CDEB N#Cc1ccnc(N2CCN(C(=O)C[C@H]3C=CCC3)CC2)c1 13007723 BCMMWAHJTPQTKF-AWEZNQCLSA-N 296.374 1.958 30 40 CDEB C[C@H](C(=O)N1CCc2ccccc21)[N+]12CCN(CC1)CC2 13129702 QGUPMVNGNLJFQN-CQSZACIVSA-N 286.399 1.110 30 40 CDEB C#CCN1CCC(C(=O)Nc2ncc(C)s2)CC1 49376901 SXERVYGRMCXYSO-UHFFFAOYSA-N 263.366 1.735 30 40 CDEB COc1ccc([C@]2(O)CC(C)=NN2C(=O)CC#N)cc1 408563164 JBUBKYWNCGEDMD-CQSZACIVSA-N 273.292 1.362 30 40 CDEB COC(=O)[C@@H]1C[C@@H](O)CN1CC#Cc1ccc(Cl)cc1 96455902 KTCRRXULPYPECJ-KGLIPLIRSA-N 293.750 1.300 30 40 CDEB CC(=O)C1=C(O)C(=O)N(C[C@@H](C)N)[C@H]1c1ccccc1 19923428 IFQOYLLBCKHCKX-RNCFNFMXSA-N 274.320 1.318 30 40 CDEB C=CCc1cc(OC)ccc1OC(=O)[C@H](C)S(C)(=O)=O 89598281 NJMPRUIIRBWPHU-JTQLQIEISA-N 298.360 1.762 30 40 CDEB COC(=O)[C@H]1C[C@@H]1C(=O)N[C@@]1(C#N)CCC[C@@H](C)C1 195530397 ZPOVTACKNBFZPJ-ZHPDPMBESA-N 264.325 1.384 30 40 CDEB C=CCNC(=O)[C@@H](C)Sc1nc(-c2ccccn2)n[nH]1 96409187 MDCAXLCRYRWTJI-SECBINFHSA-N 289.364 1.650 30 40 CDEB C=CCN1Cc2cnn(C)c2[C@H](COCC2CC2)C1 96100094 SZVWAGPJLFQKHA-AWEZNQCLSA-N 261.369 1.932 30 40 CDEB CCOC(=O)[C@@]1(C#N)C[C@H](S(=O)(=O)CC)C[C@@H]1C 96532411 ZYOMNLYOJVXKTB-HOSYDEDBSA-N 273.354 1.293 30 40 CDEB COc1cccc(OCCN2CCN([C@@H](C)C#N)CC2)c1 96502020 BYWYANUJMIAMTP-AWEZNQCLSA-N 289.379 1.604 30 40 CDEB C=CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2cnn(C)c2)O1 96186680 KXSXZTCBVFYQDP-PMPSAXMXSA-N 291.395 1.745 30 40 CDEB C[C@]1(c2cccc(F)c2)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 257197670 GCEHJLIPRIFUQQ-GNXNZQSNSA-N 271.251 1.019 30 40 CDEB OCC[C@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 16138005 VUNZXGNWQTWYDB-RWIAKKTCSA-N 252.358 1.852 30 40 CDEB CCOc1c(OC)cc(C=Nn2cnnc2)cc1[N+](=O)[O-] 16688105 SQWKAZPTJQKIBN-UHFFFAOYSA-N 291.267 1.476 30 40 CDEB C#CCNCc1cc(-c2ccc(F)cc2)cn2nnnc12 19014241 SMBVWZQLPIJNLJ-UHFFFAOYSA-N 281.294 1.653 30 40 CDEB C=CCOC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1 14066352 OARDPLMNOXRNPA-UHFFFAOYSA-N 283.349 1.716 30 40 CDEB N=C(O)N1CC[C@H](/N=C(/O)c2cccc(F)c2F)C1 330775137 RTHWOYHJEIBTIT-ZETCQYMHSA-N 269.251 1.836 30 40 CDEB CC(=O)N1CCc2cc(NN=C3C(=O)CCCC3=O)ccc21 351532 WGVLTEVDNJRKCG-UHFFFAOYSA-N 299.330 1.686 30 40 CDEB C#CCNC(=O)[C@@H](C#N)C(=O)C[C@H](C)c1ccc(F)cc1 101118525 YEPNLCZJZQXQTQ-FZMZJTMJSA-N 286.306 1.778 30 40 CDEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccn1 4535543 FMBCJPXSNIXYDN-ZDUSSCGKSA-N 290.319 1.403 30 40 CDEB C[C@H](C#N)N1CCC([C@@](C)(O)C(F)(F)F)CC1 97161838 BJFSFAQYLZDFSR-PSASIEDQSA-N 250.264 1.924 30 40 CDEB N#Cc1ccc(C(=O)Cn2ccc([N+](=O)[O-])n2)cc1 50131369 OLIUZBAQAWLAAP-UHFFFAOYSA-N 256.221 1.546 30 40 CDEB CC/N=C(/NCC1CC1)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1 95963585 MUGWTJIBEUACHI-ARFHVFGLSA-N 290.455 1.778 30 40 CDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccccc1 4784544 JWCNBAWWMDYUFN-ZDUSSCGKSA-N 297.318 1.691 30 40 CDEB C[C@@H](O)CN1CCN(Cc2ccc(C#N)cc2F)C[C@H]1C 71864397 DOJOWIBBFCGXRZ-CHWSQXEVSA-N 291.370 1.584 30 40 CDEB C[C@@H]1C(=O)NCCN1c1nc(C(F)(F)F)ccc1C#N 94195461 QBYYBGMVUYHLBK-SSDOTTSWSA-N 284.241 1.297 30 40 CDEB Cn1cccc1CN(CCC#N)CCN1CCOCC1 95406414 LIYFJBDVVUZKRF-UHFFFAOYSA-N 276.384 1.073 30 40 CDEB C/C(=N/NC(N)=S)c1ccc(OC(F)F)cc1 38205702 CBAOFFAMLRFUBT-NSIKDUERSA-N 259.281 1.845 30 40 CDEB C=CCn1c(-c2ccccc2)ncc(C(=O)O)c1=O 142046094 DKBOWCLWBOFQAF-UHFFFAOYSA-N 256.261 1.795 30 40 CDEB CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@H]2C=O)cc1 242464016 DSMSPQXUFBDYJH-BFHYXJOUSA-N 266.362 1.965 30 40 CDEB N#Cc1cccc(N2CC(COc3cccnc3)C2)n1 1776001954 VMZRYFIKPFYCKD-UHFFFAOYSA-N 266.304 1.863 30 40 CDEB N#Cc1ncn(CCc2ccc3c(c2)CCO3)c1C#N 97046125 BXGVWGRBTRDPPM-UHFFFAOYSA-N 264.288 1.804 30 40 CDEB OC[C@@H](O)CON=C1c2ccccc2-c2ccccc21 11667611 QJQHUSJKSAKQJQ-LLVKDONJSA-N 269.300 1.789 30 40 CDEB Cc1n[nH]c(N/N=C/[C@H](C)c2ccccc2)nc1=O 17857569 JHUPIVHWRIXQRM-PFMRQGHBSA-N 257.297 1.675 30 40 CDEB CCNCc1cncc(B2OC(C)(C)C(C)(C)O2)c1 169993286 SRKZMDJGGVDRTA-UHFFFAOYSA-N 262.162 1.490 30 40 CDEB N#Cc1ncn(Cc2cc(Cl)c3c(c2)OCO3)n1 14144404 VHBIRRBYHVMBJR-UHFFFAOYSA-N 262.656 1.580 30 40 CDEB C=CCCC(=O)NCC1CCN([C@@H]2CCOC2)CC1 618255966 LNKYFMUYVIHKCO-CQSZACIVSA-N 266.385 1.570 30 40 CDEB Cc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)o1 100283089 QJIXIMQCJFVRSN-VZUCSPMQSA-N 250.283 1.393 30 40 CDEB C=C(Cl)COC(=O)c1ccc(N2CCOCC2)nc1 84544144 URNJJVJTQFMECJ-UHFFFAOYSA-N 282.727 1.828 30 40 CDEB C=CCOC(=O)[C@H](C)OC(C)O[C@@H](C)C(=O)OCC=C 1730632 ABBUMVYKBPWITF-QWRGUYRKSA-N 286.324 1.601 30 40 CDEB N#Cc1cccc(OCCN2CCC[C@@H]2C(=O)NC2CC2)c1 54988835 MILNXXYBFWIYRF-MRXNPFEDSA-N 299.374 1.680 30 40 CDEB Cc1nnc(N2C[C@H](C)OC(C)(C)C2)c(C#N)c1C 44477567 XAWRFYWRELQFRJ-VIFPVBQESA-N 260.341 1.969 30 40 CDEB N#CCNC(=O)CCc1ncc(-c2ccccc2)o1 58224225 YKLBGJVTXPCCQC-UHFFFAOYSA-N 255.277 1.914 30 40 CDEB Cn1ncc(C#N)c1NC(=O)c1cccc([N+](=O)[O-])c1 12998949 BFACZLUUNYRCMX-UHFFFAOYSA-N 271.236 1.452 30 40 CDEB C#CCNC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 7321969 WYQCETFTNOSVES-UHFFFAOYSA-N 292.644 1.270 30 40 CDEB CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)F 72265995 BIAQIBMKUAWVNN-UHFFFAOYSA-N 278.145 1.796 30 40 CDEB COC(=O)/C(Cc1ccc(O)c(Br)c1)=N\O 81213592 AMXHNFGHJPBXSJ-WQLSENKSSA-N 288.097 1.700 30 40 CDEB CC(C)N1CCO[C@H]2CN(c3ccc(C#N)cc3)C[C@H]21 96081678 VBAKOQKVSPBAQR-CVEARBPZSA-N 271.364 1.856 30 40 CDEB CCOC(=O)[C@H](C#N)Cc1ccccc1C(=O)OC 95921726 SUZBHVXGTJUXSX-NSHDSACASA-N 261.277 1.719 30 40 CDEB C[C@@H](CC#N)NS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1 97235891 XRMIWXYVGAQFGZ-JTQLQIEISA-N 297.336 1.359 30 40 CDEB CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/N=C(N)N 6078526 AFZJGZPDEKDJIL-OVCLIPMQSA-N 278.316 1.048 30 40 CDEB N/C(=N/O)c1ccc(I)cc1 6505900 IZOWTMSTHJGGCO-UHFFFAOYSA-N 262.050 1.386 30 40 CDEB C=C(C(=O)O)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@H](C)C[C@@H]1O 252507096 XZYBSTWAAUDUQG-KGGBIUIESA-N 264.321 1.940 30 40 CDEB biogenic,in-vitro CCOC(=O)C(=O)Nc1sc(C)c(C)c1C#N 1558517 QCHOOVZOVWKCLU-UHFFFAOYSA-N 252.295 1.738 30 40 CDEB COc1ccc(C(=O)C2C(C#N)(C#N)C2(C#N)C#N)cc1 6668806 DNNZDTVTFLRJBA-UHFFFAOYSA-N 276.255 1.575 30 40 CDEB COc1cc(N2CCN(c3cccc(C#N)n3)CC2)ncn1 185992313 ZHDZISRJIZJMJH-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB N#Cc1cccnc1N1CCN(Cc2ccncc2)CC1 40461223 XAWAQOAPUHANNZ-UHFFFAOYSA-N 279.347 1.670 30 40 CDEB COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccccc1 103502928 WISXCADVAANQER-PWSUYJOCSA-N 260.293 1.160 30 40 CDEB C=CCN(CC)S(=O)(=O)c1ccc(OC)cc1 78241651 JHLDNTBSGUDGJV-UHFFFAOYSA-N 255.339 1.892 30 40 CDEB C#CCNC(=O)[C@@H](Cc1ccccc1)N1CCCOC1=O 78418854 JBGGWTCFQCSIAP-CQSZACIVSA-N 286.331 1.189 30 40 CDEB CC(C)c1nccn1CCC(=O)N[C@]1(C#N)CCSC1 78964560 OAKAEUROVXVYTC-AWEZNQCLSA-N 292.408 1.912 30 40 CDEB CCOC(=O)C1=CN(C)C=C(Br)[C@@H]1C#N 4934649 PWARVYQJRUOAOY-SSDOTTSWSA-N 271.114 1.755 30 40 CDEB C=CCNC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 9378997 WJVDCQMZKYDGOK-UHFFFAOYSA-N 287.363 1.907 30 40 CDEB CCCOc1ccc(/C=N/N2CCOCC2)c(O)c1 3261374 MYLNSHAPIGQMOA-RVDMUPIBSA-N 264.325 1.847 30 40 CDEB N#C[C@@H]1CCC[C@H]1NC(=O)c1cccc([N+](=O)[O-])c1N 95408028 LEUNFRBICAWSMB-WCBMZHEXSA-N 274.280 1.599 30 40 CDEB C[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 48496852 MWWZPNKCBXEQNQ-LDYMZIIASA-N 264.306 1.859 30 40 CDEB CCc1nnc(N/N=C/c2ccc(N(C)C)cc2)n1N 6395416 IDYWPIFUFVLKOW-OQLLNIDSSA-N 273.344 1.066 30 40 CDEB CN(C)C(=S)N(C)/N=C1/C(=O)N(C)c2ccccc21 4579303 VSDRBAGIKBACNR-SDNWHVSQSA-N 276.365 1.145 30 40 CDEB C[C@@H]1C[C@@H](C)CN(CC(=O)N[C@@](C)(C#N)C2CC2)C1 7016303 KSOHMLRYHIBOBT-JMSVASOKSA-N 263.385 1.773 30 40 CDEB N#CCNC(=O)C[C@@H]1Sc2ccccc2NC1=O 71850344 OGSRTAMFGLOPRK-JTQLQIEISA-N 261.306 1.129 30 40 CDEB CCc1ccc(NC(=O)Cn2cnc(C#N)c2C#N)cc1 97379946 KSJQDVCJFAVJTO-UHFFFAOYSA-N 279.303 1.828 30 40 CDEB Cc1nn(C)c(C)c1/C=N/n1c(S)nnc1C(F)F 8535941 UNKRYJKFDKRVOC-YIXHJXPBSA-N 286.311 1.737 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccccc1F 17723384 YKIPTUCJQIJOCV-CYBMUJFWSA-N 293.294 1.493 30 40 CDEB CC(C)(C)C[C@H](CO)NC(=O)c1ccc(C#N)cn1 92524692 CKLLTPOWSIOZNG-LLVKDONJSA-N 261.325 1.480 30 40 CDEB N#Cc1c(F)cccc1OCC(=O)NC[C@H]1CCCO1 89768091 IPBDCHPEXBJVCV-SNVBAGLBSA-N 278.283 1.371 30 40 CDEB N#Cc1c(-c2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] 6667822 PCHLXCZGLCYUQF-UHFFFAOYSA-N 299.236 1.923 30 40 CDEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@@H]1c1ccccc1C 72467751 FFUXAHMXRIZEQC-CQSZACIVSA-N 298.346 1.903 30 40 CDEB C[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 135730724 NPSXBASVMDRWRN-JFILPPLUSA-N 280.283 1.391 30 40 CDEB C#CCNC(=O)c1nnn(-c2cccc(Cl)c2)c1C 49084212 MYJUZXMBLANMGR-UHFFFAOYSA-N 274.711 1.592 30 40 CDEB N#Cc1ccc(N2C[C@H]3CN(CC4CC4)C(=O)[C@H]3C2)nc1 96245025 NVXJWIDSTPOJAM-KBPBESRZSA-N 282.347 1.258 30 40 CDEB CCOC[C@]1(C#N)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O 252516772 WVEDPEDNPMUKOU-BFHYXJOUSA-N 279.361 1.743 30 40 CDEB N#Cc1c(F)cccc1N1CCN(C[C@@H]2CCCO2)CC1 71837404 OQNCTJPBWNXBOZ-ZDUSSCGKSA-N 289.354 1.998 30 40 CDEB Cc1cccc(C)c1NCC(=O)Nc1nc(C#N)c(C#N)[nH]1 76094179 NTKORAMRKVRGKB-UHFFFAOYSA-N 294.318 1.821 30 40 CDEB N#Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101357090 NLTQCKKCLYXEFD-CDGCEXEKSA-N 264.284 1.870 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](O)C1 35205591 JTQCGSOVZDSFLP-WCQYABFASA-N 274.320 1.309 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C/c2ccncc2)cc1 1764218 KOMGZBDEMFXTHU-XNTDXEJSSA-N 275.333 1.702 30 40 CDEB C#CCCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1 52746067 HZGLTHBFCARXCJ-UHFFFAOYSA-N 285.259 1.961 30 40 CDEB CC1(C)C[C@]2(C=CC(=O)c3ccccc32)/C(=C\C(N)=O)N1 102781005 MPRYOHLQYPZUDV-ZGUWOUCSSA-N 282.343 1.818 30 40 CDEB CN1CCC(CNC(=O)c2ccc(C#N)cc2)CC1 23013693 FZZNGUVUCZUMBA-UHFFFAOYSA-N 257.337 1.630 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CC/C(O)=N/c1ncn[nH]1 23142060 OACFLBXMUPMIGU-UHFFFAOYSA-N 286.295 1.202 30 40 CDEB C=CCCO[C@H](C)C(=O)/N=c1/[nH]nc(-c2ccccn2)[nH]1 58330263 DLMOUQPFCFDCAX-SNVBAGLBSA-N 287.323 1.208 30 40 CDEB N#C[C@]1(NC(=O)CSCc2ccccn2)CCSC1 58357697 SXSRKUWUALWMDH-CYBMUJFWSA-N 293.417 1.830 30 40 CDEB N#Cc1cn[nH]c1NC(=O)Cc1ccccc1C(=O)O 71285307 XAMDTDKBRWJHDU-UHFFFAOYSA-N 270.248 1.161 30 40 CDEB CCCCNS(=O)(=O)Cc1ccc(C#N)cc1 14187716 BXOBBSNBJWGSSK-UHFFFAOYSA-N 252.339 1.778 30 40 CDEB Cc1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 14203578 JHKMITGNPHLUNI-UHFFFAOYSA-N 270.292 1.008 30 40 CDEB C[C@H]1C[C@H](C)CN(CC(=O)NC2(C#N)CCCC2)C1 7811158 SKUNRAJKEGATJL-STQMWFEESA-N 263.385 1.917 30 40 CDEB Cn1ccnc1CN1CCN(c2ccc(C#N)cn2)CC1 69348539 QQNRQLFXXMMBJV-UHFFFAOYSA-N 282.351 1.009 30 40 CDEB COc1ccccc1N/C(N)=N\c1nc(C)cc(=O)[nH]1 18130761 JXMDOJMCWUGYCC-UHFFFAOYSA-N 273.296 1.145 30 40 CDEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/n1cnnc1 18118358 GGEJALBVLOLXKC-QFULYMJESA-N 268.280 1.151 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1NCCc1c[nH]cn1 8701310 KYUYYZBYQKEQPH-UHFFFAOYSA-N 257.253 1.844 30 40 CDEB C=CCO[C@H](C)C(=O)NC[C@]1(O)CCc2ccccc21 89478526 QNILXCXAEKKBCT-MLGOLLRUSA-N 275.348 1.528 30 40 CDEB C=CCNC(=O)N[C@H](C[S@@](C)=O)c1ccccc1 75104825 OEIYTQOGMLQHQU-XIKOKIGWSA-N 266.366 1.591 30 40 CDEB CS[C@@H](CO)[C@@H](C)Nc1ccc(C#N)cc1[N+](=O)[O-] 76018853 KFIHSHRIDVLAPP-PELKAZGASA-N 281.337 1.991 30 40 CDEB CCCC1=NN(C(=O)CC#N)[C@@](O)(C(F)(F)F)C1 408563536 MSVQDNJZBIRIRZ-VIFPVBQESA-N 263.219 1.539 30 40 CDEB C=CCNC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCO2 32774318 GHKGUUMOEDAPMR-SNVBAGLBSA-N 291.303 1.305 30 40 CDEB CCOC(=O)[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218008043 CMFZPBWFDROWEW-SGMGOOAPSA-N 293.344 1.270 30 40 CDEB CCNC(=NCCc1sc(C)nc1C)NCC 97212424 PQTPOTFJNHCILP-UHFFFAOYSA-N 254.403 1.877 30 40 CDEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)[C@@H]1CCCO1 96249985 GYTRXQOGFDTBMO-LJISPDSOSA-N 295.379 1.374 30 40 CDEB Cc1nnc(SCc2nnnn2C(C)C)c(C#N)c1C 96500557 OEJXEKCJAYCBSM-UHFFFAOYSA-N 289.368 1.825 30 40 CDEB C/C=C/C(=O)NCC#CCOc1ccccc1OC 90610353 DNVKXIVGCXBKNR-FPYGCLRLSA-N 259.305 1.770 30 40 CDEB Cc1ncc(CN/C(=N\C2CC2)NC2CC2)s1 75583395 WOVCEIFFQMCTJC-UHFFFAOYSA-N 250.371 1.812 30 40 CDEB N#Cc1ccc(C(=O)N2CCN(C[C@@H](O)C3CC3)CC2)cc1 85436574 XLRIKIPWTSQUJP-MRXNPFEDSA-N 299.374 1.087 30 40 CDEB O=C1C(Cl)=C(NCCCCO)C(=O)c2ccccc21 100253169 WWSYHNMJAAKUOZ-UHFFFAOYSA-N 279.723 1.878 30 40 CDEB Cc1ccc([N+](=O)[O-])cc1N/N=C1\N[C@H](C)COC1=O 75573 UJILHXKHPVVVAD-MRVPVSSYSA-N 278.268 1.164 30 40 CDEB N#Cc1ccccc1CN1Cc2ccccc2C[C@H]1C(N)=O 15027885 BPXYTKPKWDWQIB-KRWDZBQOSA-N 291.354 1.970 30 40 CDEB CC(=O)C1=C(O)C(=O)N([C@H](C)C(=O)O)[C@H]1c1ccccc1 20112653 PVIOMRJMVNJYNK-PELKAZGASA-N 289.287 1.444 30 40 CDEB biogenic COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)[C@]12C#N 102988143 UIUPKBBZZFEGNS-XBFCOCLRSA-N 282.303 1.121 30 40 CDEB N#CCc1ccccc1C(=O)OCC(=O)NCc1ccco1 22679118 WTOBEYOGLOPSMU-UHFFFAOYSA-N 298.298 1.819 30 40 CDEB Cc1n[nH]c(SCC(=O)Nc2ccccc2C#N)n1 33289 UIURNIODMYTHRL-UHFFFAOYSA-N 273.321 1.716 30 40 CDEB N/C(CCn1nc(C(F)(F)F)cc1C1CC1)=N/O 12394794 SQIYTPFLDXZUMX-UHFFFAOYSA-N 262.235 1.916 30 40 CDEB C=CCN1C(=O)C(=O)N(C/C=C/c2ccccc2)C1=O 10109458 DIXSDDRGRNMLBI-RMKNXTFCSA-N 270.288 1.677 30 40 CDEB CN(C)C(=S)N/N=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100923227 ZJWYZMXPINIIGH-FKQCYOFUSA-N 267.398 1.804 30 40 CDEB Cc1oc(NC(=O)CN2CCO[C@@H](C)C2)c(C#N)c1C 45727561 VVEZFHLORNWQEM-VIFPVBQESA-N 277.324 1.427 30 40 CDEB C[C@H](C#N)CN(C)c1nc2ccccn2c1[N+](=O)[O-] 45802357 SRJMZGRPNFVBLB-SECBINFHSA-N 259.269 1.838 30 40 CDEB O=C1C[C@H](C(=O)O)C2=C(C[C@@H](c3ccco3)CC2=O)N1 20134446 YVSPYMYXMZBLTD-SFYZADRCSA-N 275.260 1.201 30 40 CDEB N/C(=N\OC(=O)[C@H]1CCCO1)c1ccc(Cl)cc1 5073259 VADNRRLJOYAYNX-SNVBAGLBSA-N 268.700 1.683 30 40 CDEB N/N=C/C(=N\Nc1ccccc1)C(=O)c1ccco1 5483161 TUWWSHHKZIVRDV-NZEDCCBKSA-N 256.265 1.875 30 40 CDEB CN/C(=N/C1CC1)NCCCN1CCCCCC1 83869868 ISBIFHGAWHJDRC-UHFFFAOYSA-N 252.406 1.580 30 40 CDEB C/N=C(\S)N/N=C/c1ccc2c(c1)OCCO2 8691994 QHQQEXSZWZZMIZ-NTUHNPAUSA-N 251.311 1.297 30 40 CDEB COC(=O)c1sccc1Cn1ccc(C)c(C#N)c1=O 97141219 YBQCOEHPMRSHEE-UHFFFAOYSA-N 288.328 1.925 30 40 CDEB C=C(Br)CN1C[C@@H](C)O[C@@H](C(=O)OC)C1 95414125 RKQKEJGRJBDWAW-RKDXNWHRSA-N 278.146 1.157 30 40 CDEB Cc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409223988 IBNODIRUAYQOIU-ZLUVHCIYSA-N 296.326 1.842 30 40 CDEB C/N=C(/NCCOC)NCCc1c[nH]c2ccccc12 69617295 HCZYPPSVFWTVNR-UHFFFAOYSA-N 274.368 1.522 30 40 CDEB C[C@@H](CN1CCC[C@@H](C)C1)NS(=O)(=O)CC1(C#N)CC1 195578898 CLNLXOUBQRHQBO-OLZOCXBDSA-N 299.440 1.330 30 40 CDEB CCO[C@@H]1C[C@@H](/N=C(\N)N2CCCCC2)[C@@]12CCCO2 195562700 UMLXDOJPLFEBLC-NFAWXSAZSA-N 281.400 1.514 30 40 CDEB N#Cc1ccc(N2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)cn1 195549327 KNMDCVHUHAWNJU-LRDDRELGSA-N 296.374 1.933 30 40 CDEB C/C(=N\NC(N)=S)C(=O)Nc1ccc(C)cc1 209236272 VCCZTWLPLIRGLD-RIYZIHGNSA-N 250.327 1.143 30 40 CDEB Cc1ccc(S(=O)(=O)N2CC[C@]3(C)C[C@]3(C=O)C2)cc1 605707100 ILOOJFDFOSNCED-HUUCEWRRSA-N 293.388 1.985 30 40 CDEB C=C(C(=O)O)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@@H]1O 229775519 XZYBSTWAAUDUQG-MFPCZICSSA-N 264.321 1.940 30 40 CDEB biogenic,in-vitro Cc1cc(C)[nH]/c(=N\N=C/c2ccc([N+](=O)[O-])cc2)n1 9065457 DHLTVCOJWRVFQV-ZSOIEALJSA-N 271.280 1.870 30 40 CDEB C/C(C[C@](O)(c1nccn1C)C(F)(F)F)=N\O 40556178 MRJANEGMFNNSOV-RQTLQMQPSA-N 251.208 1.410 30 40 CDEB COC(=O)[C@H]1CN([C@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 107519737 FGOFVLDOQGBCPG-LALPHHSUSA-N 288.347 1.882 30 40 CDEB Cc1ccccc1CCNS(=O)(=O)N(C)CCC#N 27955052 YODUPLXNDPWOMX-UHFFFAOYSA-N 281.381 1.217 30 40 CDEB Cc1ocnc1C(=O)Nc1nc2c(cc1C#N)CCC2 89818413 RILPMSSQQBRDBB-UHFFFAOYSA-N 268.276 1.991 30 40 CDEB CC[C@@H](CO)NC(=O)Nc1ccc(F)cc1C#N 84733824 FTSJWQKKJIWFPD-JTQLQIEISA-N 251.261 1.590 30 40 CDEB C=CCNC(=O)CSc1ccc2c(c1)OCCO2 6312923 YNXAMZWEUHWBFW-UHFFFAOYSA-N 265.334 1.852 30 40 CDEB CCN(Cc1ccoc1)S(=O)(=O)N(C)CCC#N 72082387 GLIJXGAZJNNXBS-UHFFFAOYSA-N 271.342 1.192 30 40 CDEB C=C(C)CN1CCC(NC(=O)NCC2(OC)CCC2)CC1 97055035 DDLNBQLZKRCOEA-UHFFFAOYSA-N 295.427 1.895 30 40 CDEB Cc1nc([C@@H]2CCCN(c3nccnc3C#N)C2)no1 72283108 KPUJRNBKVZNXIQ-SNVBAGLBSA-N 270.296 1.424 30 40 CDEB COc1ccc(C)cc1C(=O)NC1(C#N)CCOCC1 95975767 OCUPXTHUKBDTBE-UHFFFAOYSA-N 274.320 1.806 30 40 CDEB CC(C)[C@H](C#N)N1CCN(C(=O)CCCCN(C)C)CC1 74251247 FIKMSPDZLAHMPB-HNNXBMFYSA-N 294.443 1.411 30 40 CDEB C#CCNC(=O)N(C)[C@@H]1CCN(c2ccccc2F)C1=O 79028970 NVXSPMHREYYNPP-CYBMUJFWSA-N 289.310 1.206 30 40 CDEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2COCCN2)n1 585289284 HHFPSWYDXWETBT-AWEZNQCLSA-N 296.334 1.456 30 40 CDEB N#Cc1ccccc1COC(=O)[C@H]1CCC(=O)NC1 51567045 CYONSEQBSNCCNI-NSHDSACASA-N 258.277 1.128 30 40 CDEB COCCN(CCC#N)S(=O)(=O)c1cccc(C#N)c1 69351758 AOXVUHCPEKPGAA-UHFFFAOYSA-N 293.348 1.109 30 40 CDEB O=C1CS/C(=N/N=C/c2cc3ccccc3[nH]c2=O)N1 5123881 GUGJTLNDPRJKNY-MKMNVTDBSA-N 286.316 1.081 30 40 CDEB C=CCc1c(O)nc(SCC(=O)N(CC)CC)[nH]c1=O 13453933 DQNGPDOOUOVZIF-UHFFFAOYSA-N 297.380 1.165 30 40 CDEB Cc1nnc(N/N=C/c2cccc(Br)c2)n1N 15228286 KXBDTSDESOSDOL-AWNIVKPZSA-N 295.144 1.509 30 40 CDEB CC[C@]1(C)NC(=O)N(/N=C/c2cccc(O)c2)C1=O 8404256 GDRZGCZWLQLDOO-JGWKKKPCSA-N 261.281 1.447 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)[C@H](O)[C@@]3(C)C[C@H]12 36374415 ZFCRHGITKWEXDY-ZVOBHGOBSA-N 266.337 1.262 30 40 CDEB biogenic,in-vitro N#CC1(C#N)C(C#N)(C#N)C12C(=O)c1ccccc1C2=O 552774 NXWSDKYOBWPDIP-UHFFFAOYSA-N 272.223 1.133 30 40 CDEB Cc1nc(C(=O)NC2CCC(C(=O)O)CC2)ccc1C#N 37561357 KNXSZAMCUYDLPB-UHFFFAOYSA-N 287.319 1.635 30 40 CDEB Cc1c(C(=O)N(CC#N)CC#N)cnn1-c1ccc(F)cc1 58208748 ORWNSQDQSULCFN-UHFFFAOYSA-N 297.293 1.809 30 40 CDEB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(CC#N)CC1 48369095 YIJOODWAHCMNDR-CYBMUJFWSA-N 297.362 1.939 30 40 CDEB N#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1 13170341 CUCMXUSQMZQJSR-GFCCVEGCSA-N 258.277 1.495 30 40 CDEB CCOC(=O)c1nnn(/N=C/c2ccccc2C)c1O 5957559 GUDUPLDYRZXNHP-RIYZIHGNSA-N 274.280 1.351 30 40 CDEB N#Cc1ncn(-c2ccc3nnc(-c4ccccc4)n3n2)n1 69350732 AHWYUYIMTKPIPD-UHFFFAOYSA-N 288.274 1.244 30 40 CDEB CCC[C@H]1CNCCN1Cc1cc(C#N)n(C)c1C 97162677 BQTBDIUWVFVQBV-AWEZNQCLSA-N 260.385 1.779 30 40 CDEB CC[C@H](C)S(=O)(=O)/N=C(\O)Cc1c(C)nn(C)c1C 97107188 GYDCWMVWOHKLKN-QMMMGPOBSA-N 287.385 1.664 30 40 CDEB O=C1CSC(=S)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1 36099373 SXMCJSLCSAKPNR-NYYWCZLTSA-N 297.317 1.495 30 40 CDEB CCO[C@H]1C[C@@H](O)C12CCN(c1ccc(C#N)nc1)CC2 195535342 LGTNTKVBBRZELE-CABCVRRESA-N 287.363 1.710 30 40 CDEB C[C@H]1CCC[C@H](C)N1C(=O)N1CCN(CC#N)CC1 95984121 NKFIWXJAKUSHCG-STQMWFEESA-N 264.373 1.510 30 40 CDEB N#Cc1ccc(N2CCC[C@@H]2C(=O)NC2CC2)c(F)c1 134896382 HDCJSTNYOPCFPJ-CQSZACIVSA-N 273.311 1.945 30 40 CDEB COC[C@](C)(C#N)NC(=O)[C@H](OC)c1ccccc1 97059830 GHAPEBRSCSTVQA-OCCSQVGLSA-N 262.309 1.419 30 40 CDEB C=CCN(Cc1nc(N)nc(N(C)C)n1)C1CCCC1 95409280 WBDVPXKKVMYKMC-UHFFFAOYSA-N 276.388 1.450 30 40 CDEB N/C(=N\N=C\c1ccc2ccccc2c1)c1nonc1N 5777832 HMZHRZCMRIFOPK-CAOOACKPSA-N 280.291 1.544 30 40 CDEB CN1C(=O)[C@@H]2N(C(=O)[C@]1(C)S)c1ccccc1C2(C)C 5395364 MPGAWQMKAMCWFE-NHYWBVRUSA-N 290.388 1.797 30 40 CDEB CCOC(=O)c1ccc(/N=C/c2cnc(N)nc2N)cc1 1703294 LPRPVWGPCMQLIJ-REZTVBANSA-N 285.307 1.568 30 40 CDEB C=C(C)CN1CCC[C@H]([C@@]2(C)NC(=O)N(C)C2=O)C1 78899346 HZYVIOPMYOJGKT-SMDDNHRTSA-N 265.357 1.215 30 40 CDEB CCOC(=O)[C@@H]1C[C@H](C#N)CN1C(=O)OC(C)(C)C 34382982 IPHOTSXAYLWNOY-ZJUUUORDSA-N 268.313 1.699 30 40 CDEB Cc1ocnc1C(=O)[C@@H](C#N)C(=O)NC1CCCCC1 105756735 YDPNJWXXNLCQTD-LLVKDONJSA-N 275.308 1.754 30 40 CDEB N#Cc1ccc(OCCOC(=O)c2cnccn2)cc1 11478186 NWUJPOOATJTMDL-UHFFFAOYSA-N 269.260 1.584 30 40 CDEB Cc1noc([C@@H](C)N2CCN(c3cc(C#N)ccn3)CC2)n1 29451606 RUWYQUQNMLFASN-LLVKDONJSA-N 298.350 1.528 30 40 CDEB C=CCOC[C@@H](O)CN1CCN(c2ccccc2F)CC1 23115523 SWOQJDZYUMCWCY-AWEZNQCLSA-N 294.370 1.511 30 40 CDEB N#Cc1c(F)cccc1N1CCC(CC(N)=O)CC1 48563197 NUTSMXBRIZBORM-UHFFFAOYSA-N 261.300 1.789 30 40 CDEB C=CCNC(=O)NCc1cc(OC)c(O)c(OC)c1 65462049 HSHLKYLQIZRULQ-UHFFFAOYSA-N 266.297 1.395 30 40 CDEB NC(=O)c1ccc(-c2ccc(/C=N/Nc3nnn[nH]3)o2)cc1 4691486 MECKIHJOZZEZLG-VIZOYTHASA-N 297.278 1.005 30 40 CDEB CCN(CC)[C@H](C/N=C(/N)N(C)C)c1ccccc1 170906536 OFEBGSYQGAYTCL-CQSZACIVSA-N 262.401 1.946 30 40 CDEB N/C(=N\Cc1cccnc1)NCCc1cccs1 69776439 PSZXUXVBFNKVBP-UHFFFAOYSA-N 260.366 1.790 30 40 CDEB CCOC(=O)c1ccc(Cn2cnc(C#N)c2C#N)o1 126045672 YVXJKCAFCPHSPG-UHFFFAOYSA-N 270.248 1.444 30 40 CDEB C[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 217432140 LRZAEKJXUYKPDF-JFILPPLUSA-N 280.283 1.391 30 40 CDEB CC(C)=CCC/C(C)=C\C=N\N=C(/N)N[N+](=O)[O-] 33474763 UYMHSIPNTXHDAL-DOLWDEDMSA-N 253.306 1.761 30 40 CDEB CN(C)C(=O)C1CCN(c2ncccc2C#N)CC1 46229181 PSOCTUQFEKSVDX-UHFFFAOYSA-N 258.325 1.258 30 40 CDEB O=C(NCC#CCN1CCCCC1)c1ccsc1 75164781 SZANJTBIXDPWJU-UHFFFAOYSA-N 262.378 1.967 30 40 CDEB N#Cc1ccc(N2CCC(N3CCC[C@@H]3CO)CC2)nc1 1776001288 JSAOMIVPIDDQNW-OAHLLOKOSA-N 286.379 1.379 30 40 CDEB O=C(CO)OCC(F)(F)C(F)(F)C(F)(F)F 1083809868 XRKIWVBYERKZGF-UHFFFAOYSA-N 258.089 1.355 30 40 CDEB COc1ncccc1C(=O)N(C)c1ncccc1C#N 97085618 NIUCGMJYHDSNNQ-UHFFFAOYSA-N 268.276 1.633 30 40 CDEB S=C(N/N=C/c1ccccc1Cl)N1CCOCC1 350964 IUZZQJPMMMTUSS-NTEUORMPSA-N 283.784 1.881 30 40 CDEB CCn1c(SCC#N)nc2cc(S(N)(=O)=O)ccc21 5083901 JIYCZIOETDNBFT-UHFFFAOYSA-N 296.377 1.319 30 40 CDEB CCc1nccn1CC1CN(c2ncccc2C#N)C1 2086881852 NFQQSYRHEYATIG-UHFFFAOYSA-N 267.336 1.849 30 40 CDEB Cc1ccc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 1721129 PRZFHEYACZOOFH-UHFFFAOYSA-N 288.307 1.122 30 40 CDEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)c2cocn2)c1 105756987 MZRSCUHUNFDJDY-NSHDSACASA-N 269.260 1.944 30 40 CDEB Cc1ccc(S(=O)(=O)O[C@@H]2CCN(C)C2)cc1 59235005 AVLKYCMLUHXGOX-LLVKDONJSA-N 255.339 1.404 30 40 CDEB COc1cc(/C=N/n2cnnc2)ccc1OCC#N 2091781 WJIWVSICXHAJTA-FRKPEAEDSA-N 257.253 1.071 30 40 CDEB C[C@@H](C#N)OC(=O)c1cccc(S(C)(=O)=O)c1 3409757 PJMURWWEMMMOJG-QMMMGPOBSA-N 253.279 1.159 30 40 CDEB CO[C@@H]1C/C(=N\O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 4568287 ZVPSUEFQWUNIMY-SPOJDIKASA-N 279.292 1.692 30 40 CDEB CC[C@@H](C(C)C)S(=O)(=O)/N=C(\O)c1cc(C#N)cn1C 95409369 DCJKMWVHTYRGGK-LBPRGKRZSA-N 297.380 1.966 30 40 CDEB C=CCC[C@@H](O)CN1CCC(N2CCCC2=O)CC1 97015258 HJCVKHNNPSGNFX-CQSZACIVSA-N 266.385 1.400 30 40 CDEB CC1(C)C[C@H](NCC(=O)N[C@](C)(C#N)C2CC2)C(C)(C)O1 97100386 VYYZICWCFDBAAP-BLLLJJGKSA-N 293.411 1.731 30 40 CDEB CCOC(=O)C/C(C)=N/Nc1nc(=O)[nH]c2ccccc12 9953969 KTPRLUXKJZPHDI-RQZCQDPDSA-N 288.307 1.664 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)COC 218425294 PPLHRBSQRBWXEU-MCIONIFRSA-N 297.351 1.883 30 40 CDEB C#CCn1nc(CC)n2c(cc3oc(C)cc32)c1=O 72373537 QCHCIQIQPSQQIE-UHFFFAOYSA-N 255.277 1.746 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)COC)cc1 225652981 BMQOUGUGTFEICB-ILXRZTDVSA-N 293.388 1.916 30 40 CDEB CCOC(=O)c1sc(N=C(N)N)nc1C(F)(F)F 199565607 AKGDRFVYUIFSLG-UHFFFAOYSA-N 282.247 1.244 30 40 CDEB C#CCOc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 96193695 WSVQVSXEOHELFU-UHFFFAOYSA-N 298.298 1.132 30 40 CDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1c(C)nn(C)c1C 95429444 KBQAMGKIEKRJRS-GFCCVEGCSA-N 291.395 1.927 30 40 CDEB CCOC(=O)[C@H]1CCCN([C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)C1 257345279 NCGYHLNQCPKBQZ-WDXNZKCTSA-N 280.368 1.890 30 40 CDEB N#Cc1ccc(NCc2ccnc(N3CCOCC3)c2)nc1 26717665 IMFNTBBZMPMMEJ-UHFFFAOYSA-N 295.346 1.797 30 40 CDEB O=c1c2ccccc2nc(O)n1N=Cc1ccccc1O 254853925 KAFIDOQQCAYOMG-UHFFFAOYSA-N 281.271 1.690 30 40 CDEB N#CCC[C@@H](C#N)CN[C@@H]1CCCN(c2cccnn2)C1 69925181 CUNKBMUQVMISMX-UONOGXRCSA-N 284.367 1.479 30 40 CDEB N#Cc1cccc(C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)c1 58268319 OLFOHOQAMVDQIC-CABCVRRESA-N 285.347 1.151 30 40 CDEB N#Cc1ccc(NC[C@@H](Cc2ccc(F)cc2)C(N)=O)cn1 91481293 HCNJVMBQAPBHBI-GFCCVEGCSA-N 298.321 1.848 30 40 CDEB C=CCNC(=O)CN1CCN(c2ccccc2Cl)CC1 57395495 KLMBLAJGVKAGDT-UHFFFAOYSA-N 293.798 1.764 30 40 CDEB C=CCNC(=O)N1CCC(O)(C(F)(F)F)CC1 95446588 QTGPMSRFNUFZQL-UHFFFAOYSA-N 252.236 1.271 30 40 CDEB O=C1CNC(=O)N1/N=C/c1ccc(Cl)cc1Cl 97061 TUMFMGACTIEBIV-LNKIKWGQSA-N 272.091 1.879 30 40 CDEB COc1ccccc1N1CCN(C(=O)C2(C#N)CC2)CC1 156023044 FGWSVBVUXZQEHQ-UHFFFAOYSA-N 285.347 1.648 30 40 CDEB N#C/C(=N\Nc1ccccc1)C(=N)N1CCOCC1 67816 DOCDPQYKUANKSI-FWILJLHHSA-N 257.297 1.288 30 40 CDEB CN(C)c1ccc(NC(=O)C[n+]2ccccc2)cc1 4859003 OOTHMAHFIQZXKX-UHFFFAOYSA-O 256.329 1.679 30 40 CDEB COC(=O)CC(=O)/C(=N/Nc1ccc(C)cc1)C(=O)OC 100916589 QQIWUCFIYQSPNO-SSZFMOIBSA-N 292.291 1.068 30 40 CDEB CCCCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 1930984 STUHPJJUGOREGB-UHFFFAOYSA-N 270.336 1.875 30 40 CDEB Cc1cc(F)cc(S(=O)(=O)Nc2n[nH]c(C)c2C#N)c1 97114316 SFWJYCJFSZIKHZ-UHFFFAOYSA-N 294.311 1.838 30 40 CDEB N#CC1(C(=O)N[C@H]2CC[C@H](C(=O)O)C2)CCCC1 97039446 NLWRPDSWIOGTQA-UWVGGRQHSA-N 250.298 1.440 30 40 CDEB COc1cccc(C#CCOC(=O)c2ccn(C)c(=O)c2)c1 75094075 XQNDQEJETUKKJU-UHFFFAOYSA-N 297.310 1.602 30 40 CDEB C=CCNC(=S)NC(=O)c1ccc2c(c1)OCO2 32126868 HQGTVABAGIMCAS-UHFFFAOYSA-N 264.306 1.206 30 40 CDEB C=CCNC(=O)[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1 72242284 GJPZZVFFIZADHT-OCCSQVGLSA-N 276.311 1.647 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 218142826 FSQXCUXYKLTCKP-JIMOISOXSA-N 279.317 1.456 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C#N 218380505 BZERMNYEBIPVMC-VWYCJHECSA-N 270.741 1.071 30 40 CDEB CCn1cc([C@@H]2CN(c3cc(C#N)ccn3)CCO2)cn1 225473766 FBVJIWLXDRUORD-AWEZNQCLSA-N 283.335 1.748 30 40 CDEB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C=O)cc1 225645490 YIQGUVSTHMTJAK-AGIUHOORSA-N 263.318 1.214 30 40 CDEB C=CC[C@H](C)NC(=O)N1CCCN(C(=O)C2CC2)CC1 195571904 UDCQPVNSJZVVBK-LBPRGKRZSA-N 279.384 1.605 30 40 CDEB COc1cc(I)c(C#N)cn1 1083802200 GOTYDJKBXAWPEV-UHFFFAOYSA-N 260.034 1.566 30 40 CDEB O=C(Cc1ccccc1)NCC#CCN1CCCCC1 75164764 ALHOQRCUBODWHL-UHFFFAOYSA-N 270.376 1.835 30 40 CDEB C[C@@H]([C@@H](C)N(C)Cc1ccccc1C#N)S(C)(=O)=O 79097422 HXIPDDSDHZJSGC-NEPJUHHUSA-N 280.393 1.812 30 40 CDEB COC(=O)c1cc(Br)c(C#N)cc1N 169801188 BAALNXOOOWVRKF-UHFFFAOYSA-N 255.071 1.690 30 40 CDEB N#CCn1nnc(-c2ccc(C(F)(F)F)cc2)n1 4789135 PUBHSHQPYGPKSO-UHFFFAOYSA-N 253.187 1.882 30 40 CDEB C=CCn1nnnc1SCC(=O)Nc1ccccc1C 390330 YDEOXURJYXYIMW-UHFFFAOYSA-N 289.364 1.898 30 40 CDEB N#CCc1nc2c(s1)C(=O)c1ccccc1C2=O 408515 CSOZZEDPKBFLCX-UHFFFAOYSA-N 254.270 1.985 30 40 CDEB C[N+]1(CC(=O)c2cccc([N+](=O)[O-])c2)CCOCC1 1667553 GWBBJPYXYRTEIM-UHFFFAOYSA-N 265.289 1.254 30 40 CDEB C#CCN(C(=O)[C@@H](C)S(=O)(=O)C(C)C)C1CCCCC1 79039902 DSRKMIGKUUIVNK-CYBMUJFWSA-N 299.436 1.993 30 40 CDEB CC(=O)/N=C(\N)Nc1nc(C)c2ccc(C)cc2n1 4713500 XOSBNVDCMHQPFA-UHFFFAOYSA-N 257.297 1.520 30 40 CDEB C=CCNC(=S)n1nnc2cc(Cl)ccc21 6262050 HLGIXBWDUHZZID-UHFFFAOYSA-N 252.730 1.993 30 40 CDEB COc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3[nH]2)cc1 6694011 DEHIFBLAKTWSNE-OMCISZLKSA-N 284.279 1.101 30 40 CDEB Cc1cnn(C[C@H]2CN(c3ncccc3C#N)CCO2)c1 71186497 DOMRHVGSSBSLND-CQSZACIVSA-N 283.335 1.364 30 40 CDEB O=S(=O)(/N=C(\O)[C@@H]1CC1(Cl)Cl)c1ccncc1 84615168 WLMOZSMIOIBEME-ZETCQYMHSA-N 295.147 1.921 30 40 CDEB C=CCNC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2087395 SEDFICDRVGYWQY-VXGBXAGGSA-N 273.336 1.163 30 40 CDEB biogenic COC(=O)[C@@H]1C[C@H](OC)CN1Cc1ccccc1C#N 95959995 YDUDYRUUJMCPID-KBPBESRZSA-N 274.320 1.321 30 40 CDEB O=c1nc(N/N=C/c2cccc(Br)c2)cn[nH]1 3945073 ZDBVDGIJRLPVJN-LFYBBSHMSA-N 294.112 1.373 30 40 CDEB C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1cccs1 4616378 PBLZEOZJPKEWKF-VVESDKHQSA-N 297.361 1.534 30 40 CDEB C[C@@H](C#N)NS(=O)(=O)c1cccc2ncccc12 96484827 JIENQLRHTZERJX-VIFPVBQESA-N 261.306 1.425 30 40 CDEB OCC#Cc1ccc(CN2CCC3(CCNCC3)C2)s1 67895141 FLSGDEKDTPOHES-UHFFFAOYSA-N 290.432 1.667 30 40 CDEB CCC[C@H](C#N)NC(=O)c1ccnc(-n2cncn2)c1 71924366 KJCGHDRWDJNFQK-LLVKDONJSA-N 270.296 1.084 30 40 CDEB CNC(=O)c1cccc(CCNc2ncccc2C#N)c1 72293799 QKWCLJSVMVEWLB-UHFFFAOYSA-N 280.331 1.967 30 40 CDEB N#Cc1ccccc1Cn1c(Cl)cc(=O)[nH]c1=O 40433891 JASGBRKRMPRRTD-UHFFFAOYSA-N 261.668 1.110 30 40 CDEB in-vitro CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)C=O)cc1 225660084 NEQHQCNJQXPKQZ-ILXRZTDVSA-N 291.372 1.858 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C=O 225660214 XYWTZZLAQQOJSK-SDDRHHMPSA-N 267.281 1.045 30 40 CDEB COCCN1C[C@@H]2CN(CC#N)CC[C@]2(c2ccccc2)C1 96083255 SUENDLHMGPHUAO-ZWKOTPCHSA-N 299.418 1.732 30 40 CDEB CCOC(=O)NCC#CCN(C)Cc1ccccc1 85470619 OPDDCBXDXIFJHW-UHFFFAOYSA-N 260.337 1.868 30 40 CDEB N#Cc1ccc(NCCN2CC=CC2)c([N+](=O)[O-])c1 101335308 YOZNPWFWQICLGN-UHFFFAOYSA-N 258.281 1.750 30 40 CDEB CC[C@@H](O)CN(CC(=O)NCCC#N)c1ccccc1 58341326 XFUPTPYLPGOADB-CQSZACIVSA-N 275.352 1.294 30 40 CDEB CC(=O)O[C@@H]1C[C@@H]2/C(=C\[N+](=O)[O-])C(=O)[C@]1(C)C2(C)C 104301386 ILQGVKFYAJGOKQ-WALSYDESSA-N 267.281 1.714 30 40 CDEB CCn1c(=N)c(C#N)cc2c(=O)n3cccc(C)c3nc21 100627707 RPAMYPIQZYMPGE-UHFFFAOYSA-N 279.303 1.329 30 40 CDEB CC(C)(C)c1nnc(N/N=C/c2ccccc2O)[nH]c1=O 4136556 FVCRTPXUMRASEQ-OVCLIPMQSA-N 287.323 1.614 30 40 CDEB N#Cc1ccc(S(=O)(=O)NCc2ccccn2)cc1 7059593 BCCQQUZPBSCKBS-UHFFFAOYSA-N 273.317 1.432 30 40 CDEB C=CCNC(=O)c1cn2c3c(cccc3c1=O)CCC2 22235106 SFCNLJXCGYBEEN-UHFFFAOYSA-N 268.316 1.864 30 40 CDEB CCOc1ccc(/C=N\NC(N)=S)cc1OCC 33347093 OUXQTWIJHVCNKL-ZSOIEALJSA-N 267.354 1.651 30 40 CDEB C#CC(C)(C)OC[C@@H](O)CN1C[C@@H](C)C[C@H](C)C1 35360270 DLNMGLFPDBGSMW-IHRRRGAJSA-N 253.386 1.754 30 40 CDEB C=CCNS(=O)(=O)c1c(C)cc(OC)cc1C 70253517 JOMBWGCUSAWHNT-UHFFFAOYSA-N 255.339 1.776 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)CO 225650903 UJLSAFIAEVIAHP-IJLUTSLNSA-N 285.752 1.353 30 40 CDEB N#Cc1cc(N)c(N2CCOCC2)n1Cc1ccccc1 225868643 LSUHJLWJEBCMTF-UHFFFAOYSA-N 282.347 1.827 30 40 CDEB C=CCN(Cc1ccc(N)cc1)[C@@]1(C)CCS(=O)(=O)C1 575421398 QHFXESYLBCZSLL-HNNXBMFYSA-N 294.420 1.834 30 40 CDEB N#Cc1ccc(N=c2cnc([C@@H]3CCCN3)c[nH]2)cn1 585289375 IQLMRSRLJRROKE-LBPRGKRZSA-N 266.308 1.333 30 40 CDEB COCC#CCN1CCN(c2ccccc2C#N)CC1 89409628 GQUKDUVTUVYMSO-UHFFFAOYSA-N 269.348 1.330 30 40 CDEB Nc1ncnc2c1ncn2/C=C/C(=O)c1ccco1 5224421 XONBXHSJIZXADB-ONEGZZNKSA-N 255.237 1.355 30 40 CDEB N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C12CCCc1sccc12 18120060 LPUVVMVYLLTFFI-XFLKPENQSA-N 285.328 1.258 30 40 CDEB O=C(O)c1ccccc1/C=N/NC1=NCCCCN1 3593144 CBDYRMUKGOFIEN-CXUHLZMHSA-N 260.297 1.048 30 40 CDEB CC(=O)N1CCCN(C(=O)Nc2ccc(C#N)cc2)CC1 6293664 CNIQWWCNICXVRU-UHFFFAOYSA-N 286.335 1.644 30 40 CDEB N/C(=N\Cc1ccc(C2CC2)cc1)N1CCOCC1 191161484 LKTGDZQNVXAUPF-UHFFFAOYSA-N 259.353 1.711 30 40 CDEB Cn1ccs/c1=N\C(=O)CNc1ccc(C#N)cc1 50027648 ANXKUCCVKDZIRR-SSZFMOIBSA-N 272.333 1.498 30 40 CDEB N#Cc1cnc(SCCc2ccccn2)nc1N 23106275 JWRCZMJBESKAAR-UHFFFAOYSA-N 257.322 1.660 30 40 CDEB COC1=CC(=O)[C@@H]2CC=C[C@H](CC(=O)O)[C@]2(C)C1=O 3653138 RICGRVKVEBJEKK-ITMYJUKJSA-N 264.277 1.342 30 40 CDEB N#CCCN1CCC(/N=C/c2cccc([N+](=O)[O-])c2)=N1 3185167 VGAKKCVXKGVKRM-XNTDXEJSSA-N 271.280 1.947 30 40 CDEB CC(=O)C(C(C)=O)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 100988740 ZJNZEFLGDOZMCM-VMPITWQZSA-N 275.260 1.971 30 40 CDEB N#Cc1cccc(NC(=O)CNCc2ccco2)c1 2655636 SKFSHWAQJXNFQB-UHFFFAOYSA-N 255.277 1.880 30 40 CDEB Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1cccc(C#N)c1 49065236 JTSDLUNSKUFCPO-UHFFFAOYSA-N 290.348 1.723 30 40 CDEB CC[C@@H](OC)/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 49460786 BDQKDDJZRPEJIJ-LLVKDONJSA-N 282.321 1.628 30 40 CDEB CCN(CC)[C@@H](C/N=C(/N)N1CCOCC1)c1ccco1 95948340 WWMXUZIDUAWWBI-ZDUSSCGKSA-N 294.399 1.309 30 40 CDEB Cc1nn(C)c(Cl)c1CN(CCO)CCC#N 75104327 AXEFNGDODDWMSI-UHFFFAOYSA-N 256.737 1.090 30 40 CDEB CCOc1cc(CN/C(=N/C2CC2)NCCOC)ccn1 75583020 QRHKKRQFBHRURD-UHFFFAOYSA-N 292.383 1.324 30 40 CDEB C=CCN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 72970236 NZWNYHNIFHIDMY-CQSZACIVSA-N 265.378 1.862 30 40 CDEB C[C@H](O)CN/C(=N/C[C@H]1CCCO1)NCc1ccccc1 72722179 BVEAENUOCAAAFE-DZGCQCFKSA-N 291.395 1.282 30 40 CDEB N#Cc1ccc(CN[C@@H]2c3ccccc3C[C@H]2O)o1 95409670 HCLNMVGSIXEOAX-HUUCEWRRSA-N 254.289 1.899 30 40 CDEB CNC1=CC(=O)c2c(c3cc(OC(C)=O)ccc3n2C)C1=O 5372631 NFAZOTWRGSLWAP-UHFFFAOYSA-N 298.298 1.586 30 40 CDEB C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@@H]12 5493320 YGMIBVIKXJJQQJ-OZIUKYKKSA-N 262.305 1.246 30 40 CDEB in-vitro Cc1ccc(C#N)cc1B(O)OC(C)(C)C(C)(C)O 169974775 LDNDVVVCATULHU-UHFFFAOYSA-N 261.130 1.120 30 40 CDEB COCCNC(=S)N/N=C/C=C/c1ccccc1 6299775 SZODLTKUHYJTML-MSNJMMSUSA-N 263.366 1.796 30 40 CDEB C#CCNC(=O)c1cnc(O[C@H]2CCOC2)c(Cl)c1 253397580 FULFYPKFPSDKPA-JTQLQIEISA-N 280.711 1.266 30 40 CDEB Cc1nn(CC#N)c(=O)c2c1cnn2-c1ccc(F)cc1 13970805 GVRVFQIKWSSADA-UHFFFAOYSA-N 283.266 1.553 30 40 CDEB COCC#CCOCNC(=S)Nc1ccc(O)cc1 3040368 WTEZZWVENBCKRD-UHFFFAOYSA-N 280.349 1.303 30 40 CDEB Cc1cc(N2CCOCC2)nc(SC[C@@H]2CO2)n1 6189372 QOFUIPJIGYDGSV-JTQLQIEISA-N 267.354 1.113 30 40 CDEB CCCN(C)S(=O)(=O)c1ccc(F)c(C#N)c1 71140774 DYDBHUWWIMKPAC-UHFFFAOYSA-N 256.302 1.728 30 40 CDEB CCN1C(=O)/C(=N\[C@@H]2CCS(=O)(=O)C2)c2ccccc21 26965341 ZEAOUYABBACINJ-QMLLPTRZSA-N 292.360 1.029 30 40 CDEB Cc1nn(CCc2ccc([N+](=O)[O-])cc2)c(=O)c(C#N)c1C 58407500 MMIRMXFHGIZINU-UHFFFAOYSA-N 298.302 1.883 30 40 CDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(F)cc1)[C@H]1C=C[C@H]2C1 104580284 IHHUVIFUHONWBK-OEOOBRRCSA-N 284.290 1.967 30 40 CDEB CC(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1 19476158 RNRBAVBZNZXASV-UHFFFAOYSA-N 261.300 1.361 30 40 CDEB C#CCNC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9113442 PWQRNWJDFFWXOJ-UHFFFAOYSA-N 298.346 1.309 30 40 CDEB N#Cc1ccc(CN2CCN(CCCO)CC2)cc1 49971043 GJEBCNPCFAOTON-UHFFFAOYSA-N 259.353 1.058 30 40 CDEB C=CCNC(=O)[C@H](C)Sc1nncn1C1CC1 14115572 VUOXOCWZVDFOES-QMMMGPOBSA-N 252.343 1.396 30 40 CDEB Cc1c(CNCCNC(=O)OC(C)(C)C)cc(C#N)n1C 83454351 NEPZMZKTZWWRJC-UHFFFAOYSA-N 292.383 1.820 30 40 CDEB C[C@H](O)Cn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 6759559 JCHKBKWVGISELU-QMMMGPOBSA-N 293.392 1.904 30 40 CDEB CCn1ccc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)n1 17009240 WOPFVAJDCWARCU-ZDUSSCGKSA-N 284.323 1.517 30 40 CDEB C=CCN1C(=O)C(=O)N(CCCc2cccc(C)c2)C1=O 95993750 FIRGRJUWZNRHOJ-UHFFFAOYSA-N 286.331 1.904 30 40 CDEB COC[C@@H](C#N)NC(=O)c1ccc(Cn2cccn2)cc1 95987093 QKTCQFUMIOZYGE-CQSZACIVSA-N 284.319 1.200 30 40 CDEB CC/N=C(/NCCOCC)NCc1cccc(OC)c1 95959578 SZNDZHPQNUOCOH-UHFFFAOYSA-N 279.384 1.787 30 40 CDEB Cc1nn(CCOc2ccc(CC#N)cc2)c(N)c1C#N 89520828 YERRGNAQFKNXQB-UHFFFAOYSA-N 281.319 1.790 30 40 CDEB C=CCNC(=O)[C@H](C)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 110662688 UQKDFNHIKZSGDL-VGWMRTNUSA-N 291.439 1.483 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)CN1C[C@H](C)S[C@H](C)C1 72769348 GRMAFBHVVQTBEE-RWMBFGLXSA-N 283.441 1.820 30 40 CDEB N#CCC[C@@H](C#N)CN1C[C@H]2CN3CCCC[C@H]3[C@H]2C1 96421821 JGQSPSCSSXDSNY-VGWMRTNUSA-N 272.396 1.846 30 40 CDEB COC(=O)[C@H]1C[C@H]1C(=O)N[C@]1(C#N)CCC[C@@H](C)C1 96408478 ZPOVTACKNBFZPJ-NJBDSQKTSA-N 264.325 1.384 30 40 CDEB C=C[C@@H](C)NC(=O)N1CCC[C@@H](C2(C)OCCO2)C1 96502258 HLLRHZXUDPTKPG-VXGBXAGGSA-N 268.357 1.746 30 40 CDEB CCOC(=O)C1CCN(c2ncc(C#N)cn2)CC1 96511732 YGDTZSXINBJLCH-UHFFFAOYSA-N 260.297 1.128 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@H]1C#N 242648363 QUFHTXMXTIAHLC-QJPTWQEYSA-N 253.298 1.866 30 40 CDEB CC(C)[C@@H]1C(=O)NCCN1C(=O)Nc1cccc(C#N)c1 69814323 FJJYMQLNNVSYKT-CYBMUJFWSA-N 286.335 1.547 30 40 CDEB CN(C)C(=NCCc1nc2ccccc2[nH]1)N(C)C 252483001 DSCVPZNGDPKRNM-UHFFFAOYSA-N 259.357 1.585 30 40 CDEB C[S@+](C(=S)NC#N)c1ccc([N+](=O)[O-])cc1 604937802 HIZGSRZKAWQHIV-INIZCTEOSA-O 254.316 1.557 30 40 CDEB CO/N=C\NC(=O)N1CCN(c2ccccc2)CC1 5209513 TYGCJIQPCXBWBN-UHFFFAOYSA-N 262.313 1.108 30 40 CDEB CCO/C=N\c1c(C#N)cnn1-c1ncnc2c1cnn2C 13410708 RYDJDQCQEAQWHE-IUXPMGMMSA-N 296.294 1.117 30 40 CDEB Nc1nc(S)nc(O)c1/N=C/c1ccc2c(c1)OCO2 17104818 PQCHANYBXQLADA-LNKIKWGQSA-N 290.304 1.532 30 40 CDEB COc1ccc(C=O)cc1B1OC(C)(C)C(C)(C)O1 203138498 OTFGWHORCPCPOC-UHFFFAOYSA-N 262.114 1.807 30 40 CDEB CN(/N=C(\C(=O)O)c1ccccc1)C1=NCCCCN1 1645634 YJPJUIPHUCYTBG-ATVHPVEESA-N 274.324 1.147 30 40 CDEB N#Cc1ccc(OCC(=O)N2CCOCC2)c(Cl)c1 7855788 LWGJLSMXUWUOPB-UHFFFAOYSA-N 280.711 1.449 30 40 CDEB COc1ccc(O)c(/C=N/NC2=NC(=O)[C@H](C)S2)c1 48626 TVEMJSHEBKSLFL-PQHBYJLHSA-N 279.321 1.342 30 40 CDEB C/C(=N\NC(=S)NC1CC1)c1scnc1C 41699936 NMSCSZVGLDLBJW-NTUHNPAUSA-N 254.384 1.802 30 40 CDEB CC(=O)c1cc2c(N)c(/C(N)=N/C#N)sc2nc1C 4719096 VQLCHVQMVLELJZ-UHFFFAOYSA-N 273.321 1.576 30 40 CDEB C[C@H]1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)C[C@H]1O 108501804 RZSJEBRTJQXGNL-TVQRCGJNSA-N 261.281 1.674 30 40 CDEB COCCN1[C@H]2CC[C@H]1CN(C(=O)c1cccc(C#N)c1)C2 105534748 FEAHRBSJFGWNJE-HOTGVXAUSA-N 299.374 1.493 30 40 CDEB COC[C@H](C#N)NC(=O)c1ccc(Cn2cccn2)cc1 95987094 QKTCQFUMIOZYGE-AWEZNQCLSA-N 284.319 1.200 30 40 CDEB CCN(CC(=O)N[C@](C)(C#N)C(C)C)CC(F)(F)F 65608766 MLGQCSPUCPNNDG-LLVKDONJSA-N 279.306 1.925 30 40 CDEB Nc1nonc1/C(=N/O)Nc1ccc(Cl)cc1 4812114 SOFDQJMABCOFNN-UHFFFAOYSA-N 253.649 1.553 30 40 CDEB COc1cc(/C=N/N=C(N)N)ccc1OC(C)C 5837882 RRNQFMOGAHTMIK-VIZOYTHASA-N 250.302 1.090 30 40 CDEB CCC[C@@H](C#N)NC(=O)Cc1ccc(-n2cnnn2)cc1 69462646 FCTFXWIGWYYJNN-LBPRGKRZSA-N 284.323 1.013 30 40 CDEB N#Cc1ccccc1Cn1cccc([N+](=O)[O-])c1=O 72280390 UXYFJYFSKXUMJF-UHFFFAOYSA-N 255.233 1.676 30 40 CDEB C=CCNC(=O)c1ccc(NCc2cc(C)on2)nc1 75610897 QTIHTVOGRWCYMN-UHFFFAOYSA-N 272.308 1.906 30 40 CDEB C=CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 27636293 KTSISIHBAHVTBI-SNVBAGLBSA-N 262.284 1.481 30 40 CDEB Cc1ccnc(N2CCN(c3cccc(C#N)n3)CC2)n1 354692324 NHDZZYNLNKCYJP-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB N#Cc1ncn(CCOCCOc2ccccc2)n1 48340024 IMEQFEJAOOHSMM-UHFFFAOYSA-N 258.281 1.245 30 40 CDEB C=C(C)CN1CCC(/N=C(/O)N(C)Cc2nc[nH]n2)CC1 330486282 CFDCTIYSOBOCNW-UHFFFAOYSA-N 292.387 1.191 30 40 CDEB C=CCN1CCC2(CCN(C(=O)c3ccncc3)CC2)C1=O 96046827 IHUXJRGEKHEHGL-UHFFFAOYSA-N 299.374 1.722 30 40 CDEB CCCc1[nH]nc2c1N/C(=C1\C=CC=CC1=O)NC2=O 148753203 DXLIUAXFEFRJEV-JYRVWZFOSA-N 270.292 1.424 30 40 CDEB Brc1ccc(/C=N\n2cncn2)cc1 248294 DGFOBXHNKWDKRC-XGICHPGQSA-N 251.087 1.923 30 40 CDEB COc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC 365969 MAUDBTSCSBAQQG-AUWJEWJLSA-N 283.353 1.270 30 40 CDEB aggregator CC(=O)O[C@H](NC(=O)CC#N)C(Cl)(Cl)Cl 2577619 AADMPHFPLJLCFD-LURJTMIESA-N 273.503 1.276 30 40 CDEB CCN(CC)C(=O)CN(C)C(=O)c1cccc(C#N)c1 23799608 QBNJKQMSZAOZLN-UHFFFAOYSA-N 273.336 1.499 30 40 CDEB C=CCN1CCO[C@@H]2CCN(C(=O)C3CC3)CC[C@@H]21 2055745805 CGGYJTJPYNPXKL-UONOGXRCSA-N 264.369 1.274 30 40 CDEB COc1ccccc1C(=O)/C=C1/Nc2nonc2NC1=O 101356062 NKGNAZMXCSZEGJ-SOFGYWHQSA-N 286.247 1.209 30 40 CDEB Cc1cccc(C)c1OCC(=O)[C@H](C#N)C(=O)NC1CC1 103504763 PPHDQBCBYPZYHX-ZDUSSCGKSA-N 286.331 1.670 30 40 CDEB C[C@@H]1CCCC[C@H]1OCC(=O)/N=C1/NCCS1 78674701 JSTYPTQWELASNJ-NXEZZACHSA-N 256.371 1.801 30 40 CDEB COC(=O)[C@@]1(C)CCN(C(=O)c2sccc2C#N)C1 84673503 GAPLBCPRUKXETQ-ZDUSSCGKSA-N 278.333 1.645 30 40 CDEB C#CCNC(=O)C[C@H](NC(C)=O)c1ccc(C)cc1 26261377 OYCOJFRDTWJJSI-AWEZNQCLSA-N 258.321 1.312 30 40 CDEB C[C@@H](C#N)OC(=O)c1ccc(N2CCCC2=O)cc1 3362210 UVYYHVPGQXKDDM-JTQLQIEISA-N 258.277 1.882 30 40 CDEB CC(=O)c1sc(NC(=O)CN(C)C)c(C#N)c1C 409384788 DEZHCYKSRDDWSN-UHFFFAOYSA-N 265.338 1.631 30 40 CDEB COC(=O)[C@H](CS)NC(=O)OCc1ccccc1 21299148 FEADQZMKQOMOMD-JTQLQIEISA-N 269.322 1.384 30 40 CDEB CNC(=S)N/N=C(\C)c1cccc(NC(C)=O)c1 6312537 VKGBGLHOKYIWTN-OVCLIPMQSA-N 264.354 1.463 30 40 CDEB N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@H]2c1cccc(F)c1 15319793 WPXKYMFOTMALLE-UBHSHLNASA-N 298.277 1.014 30 40 CDEB C/N=C(/NCCCOCc1ccco1)N[C@H]1C[C@@H]1C 95959958 HLSWYRIKUWHKQQ-AAEUAGOBSA-N 265.357 1.760 30 40 CDEB C#CCNC(=O)CN1CC=C(c2ccc(O)cc2)CC1 69621460 SYAMHJSQLYMPTA-UHFFFAOYSA-N 270.332 1.231 30 40 CDEB Cc1nn(CCN(C)c2ccccc2)c(N)c1C#N 89512698 JTLOZVKAXLSQPT-UHFFFAOYSA-N 255.325 1.782 30 40 CDEB CC(C)(C)NC(=O)CN/C(=N/C1CC1)NCc1ccco1 75583008 BHFNJJPAZUAQIH-UHFFFAOYSA-N 292.383 1.392 30 40 CDEB C=CCNC(=O)N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O 38680171 KWWQJTRCVCYJNG-VHSXEESVSA-N 297.380 1.478 30 40 CDEB C=C(C)Cn1c(-c2ccc([N+](=O)[O-])cc2)noc1=O 69454384 CQTRMZDHDJBTSQ-UHFFFAOYSA-N 261.237 1.988 30 40 CDEB Cc1nnc([C@H]2CCCN(c3nccc(C#N)n3)C2)o1 1888859544 NMNKIVRFYSCCOG-JTQLQIEISA-N 270.296 1.424 30 40 CDEB N#Cc1ccccc1NC(=O)c1ccc2nccn2n1 1889192024 VBUHXLDBQQMMRP-UHFFFAOYSA-N 263.260 1.853 30 40 CDEB C#CCNC(=O)c1cccnc1O[C@@H]1CCSC1 244970268 HQGYMRFIBUDJCW-SNVBAGLBSA-N 262.334 1.329 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCc1ccccc1 4583613 KEVFHSJUZVNCAV-UHFFFAOYSA-N 279.299 1.813 30 40 CDEB C/N=C1\S[C@H](C(=O)Nc2ccccc2)CC(=O)N1C 12362830 NFCNSMBTRYFSME-DZOVYVGFSA-N 277.349 1.575 30 40 CDEB CCNC(=O)NC(=O)[C@H](C)N(C)Cc1cccc(C#N)c1 26325012 JIXMBPVKZQQXEC-NSHDSACASA-N 288.351 1.224 30 40 CDEB CC(C)[C@H](NC(=O)c1ccco1)C(=O)N(C)C[C@H](C)C#N 58268308 IPWPKXKYKNPBMO-YPMHNXCESA-N 291.351 1.652 30 40 CDEB N#Cc1cccc(C(=O)Nc2cccnc2-n2cncn2)c1 58326780 LWFSEBYNKXYVQI-UHFFFAOYSA-N 290.286 1.786 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)CN1CC[C@]2(CCOC2)C1 84765672 GVWLRWIQGHGGOX-ZFWWWQNUSA-N 279.384 1.107 30 40 CDEB C#CCNC(=O)c1ccccc1OC[C@H]1CCCO1 36700655 JIOVBZLEVPGMAS-GFCCVEGCSA-N 259.305 1.607 30 40 CDEB N#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCC(=O)O 3440457 BCKNFHHFPMZJJF-UHFFFAOYSA-N 278.211 1.442 30 40 CDEB Cc1occc1/C(O)=N/S(=O)(=O)N1CCCCC1 48869920 BZVMJESNJSUJLF-UHFFFAOYSA-N 272.326 1.623 30 40 CDEB C=CCNC(=O)CSc1nnnn1-c1ccccc1F 5016332 RWAAPYYRBKKSGG-UHFFFAOYSA-N 293.327 1.196 30 40 CDEB N/C(=N\OC(=O)Cc1cccs1)c1ccccn1 4200266 BJKAYTHCJAEIJB-UHFFFAOYSA-N 261.306 1.549 30 40 CDEB N#Cc1ccccc1NC(=O)c1nccnc1C(=O)O 6737223 SSFIWYSCHAFGHG-UHFFFAOYSA-N 268.232 1.299 30 40 CDEB C[C@@H](NCC(=O)NC1(C#N)CCCCC1)C1CCOCC1 96492044 DVNIKIIETSAOPL-CYBMUJFWSA-N 293.411 1.734 30 40 CDEB Cn1cc(S(=O)(=O)NC2(C#N)CCCC2)nc1Cl 89495544 FVWHZGULEFPQGX-UHFFFAOYSA-N 288.760 1.188 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)CO 218398687 RDPXUKRCBHHIDC-XQQFMLRXSA-N 283.324 1.228 30 40 CDEB Cc1nc(C#N)c(C#N)n1Cc1cnn(C)c1C(F)(F)F 195574483 QTVORKBLDHCLCN-UHFFFAOYSA-N 294.240 1.735 30 40 CDEB CCC[C@H]1CN(c2cnccc2C#N)CCN1CCOC 91680762 ZVVATRYBUMTGLD-HNNXBMFYSA-N 288.395 1.890 30 40 CDEB CCOC(=O)C[C@H](C#N)c1nc(OC)ccc1[N+](=O)[O-] 95917974 YWPYBMGCRDOPCT-MRVPVSSYSA-N 279.252 1.559 30 40 CDEB Cc1cc(C#N)ccc1S(=O)(=O)N[C@H](CN)CC(C)C 95432083 OBHFVUCZNKFSHN-ZDUSSCGKSA-N 295.408 1.518 30 40 CDEB COc1ccc(CO)cc1B1OC(C)(C)C(C)(C)O1 203138263 CUCHQFOAQUDKBF-UHFFFAOYSA-N 264.130 1.487 30 40 CDEB COC(=O)C[C@H]1C=CC[C@H]2C(=O)C=C(OC)C(=O)[C@]12C 5495788 KSDNMMMSCKSKBX-HFBDOXOYSA-N 278.304 1.430 30 40 CDEB C/C(=N\NC(=S)N1CCC[C@@H](C)C1)c1cccc[n+]1[O-] 16940514 RKQYEBQBENIIJY-UAKDJOGKSA-N 292.408 1.650 30 40 CDEB O=c1[nH]c2ncccc2c(O)c1/C=N/c1ccccn1 6188449 CPYOHDWRNZMVIH-CAOOACKPSA-N 266.260 1.774 30 40 CDEB O=C(O)CCN1C/C(=C\c2ccc(Cl)cc2)C(=O)C1=O 1725284 LYLGWSZBBILVAO-JXMROGBWSA-N 293.706 1.609 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)[C@@H](C)c1cccc(Cl)c1 101372553 HUGNKZNNCKUNHT-KWQFWETISA-N 264.712 1.898 30 40 CDEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2Oc3ccccc3[C@@H]21 480901 KKUHYIFZNQFYDO-NWDGAFQWSA-N 262.228 1.133 30 40 CDEB C=CCNC(=O)[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 12892050 ABQDUJYFZKRDRN-LLVKDONJSA-N 274.320 1.350 30 40 CDEB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(C#N)c1 71279262 HIFMIVYBNMSUFQ-GHMZBOCLSA-N 258.277 1.854 30 40 CDEB CC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc2c(c1)OCO2 408732101 SAHLVBIKYCBWLW-AWEZNQCLSA-N 288.303 1.974 30 40 CDEB Cc1cc(=O)[nH]c(N/N=C/c2ccc3c(c2)OCCO3)n1 18125204 RXRHZSGSKMNQOQ-OVCLIPMQSA-N 286.291 1.296 30 40 CDEB CC/N=C(/NCCc1ccc2c(c1)CCO2)N(C)C 95963055 ZXBBQLDBCOTJBI-UHFFFAOYSA-N 261.369 1.691 30 40 CDEB C#CCCN1CCN([C@H](C)c2ccc(C(=O)OC)o2)CC1 95989345 RTYAOYXBZSNFCL-CYBMUJFWSA-N 290.363 1.768 30 40 CDEB C/C=C/C(=O)NCC#CCN1CCc2ccccc2C1 75164994 SUKYUMLVZQAWSN-FARCUNLSSA-N 268.360 1.740 30 40 CDEB CC(C)[C@@H](C#N)N1CCN([C@@H]2Cc3ccccc3[C@@H]2O)CC1 97230883 KKIKNKLWQKJVKW-KURKYZTESA-N 299.418 1.810 30 40 CDEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)c1ccc[nH]1 96249993 XKYGKYZMSZRJBJ-NWANDNLSSA-N 290.363 1.837 30 40 CDEB C[C@@H]1CN(Cc2cccc(C#N)c2)C[C@]12CCNC2=O 96201621 SYGBJYAPQYSHJB-MLGOLLRUSA-N 269.348 1.516 30 40 CDEB C#CCn1cc(C(=O)OCC)c(=O)c2ccc(F)cc21 1888928860 PQXJVCPUKUYUBH-UHFFFAOYSA-N 273.263 1.951 30 40 CDEB COc1cc(N2CCN(c3ncccc3C#N)CC2)ncn1 178802460 UAXLXQLOGHJDEK-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB CC(C)Cn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21 2202820 OXJFGKVXMSQZNC-UHFFFAOYSA-N 294.314 1.537 30 40 CDEB N#CCCSc1nc2[nH]c(=O)cc(O)c2s1 4945358 VPLHXVYNMCDKGH-UHFFFAOYSA-N 253.308 1.696 30 40 CDEB C=C(C)CNC(=S)N/N=C/c1ccccc1C(=O)O 3287468 UGVHJUNSMKDLHK-OVCLIPMQSA-N 277.349 1.759 30 40 CDEB C=CCN1C(=O)[C@H]2C=C[C@H]1[C@@H]1C=C[C@H]2N(CC=C)C1=O 101035928 IQPMSBMOVAHCIJ-XDQVBPFNSA-N 270.332 1.138 30 40 CDEB C=C(C)COc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 12731549 XOBJLWREOOLDRY-UHFFFAOYSA-N 272.282 1.197 30 40 CDEB C=CCNC(=O)[C@H](NC(=O)c1ccco1)C(C)C 14228093 ITANOFNXQKKYPQ-LLVKDONJSA-N 250.298 1.336 30 40 CDEB C=CCN1C(=O)N/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O 409143450 NFFMTOLGRLBWGX-JXMROGBWSA-N 289.247 1.379 30 40 CDEB O=C1CC(N/N=C/c2ccc(Cl)cc2)=NC(=O)N1 223813499 BWJZGXMDIWSPON-AWNIVKPZSA-N 264.672 1.302 30 40 CDEB CCc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(C)(=O)=O)cc1 225665819 DOMIWJIYVUDXMQ-JHJVBQTASA-N 252.335 1.575 30 40 CDEB CCS(=O)(=O)C/C(=N/O)c1cccc(Cl)c1 96524453 AYXDUIRJQJWGPR-BENRWUELSA-N 261.730 1.953 30 40 CDEB NC(=O)c1ccccc1OCC#CCNC(=O)C1CCC1 90610549 DDCNREUJDWJVQV-UHFFFAOYSA-N 286.331 1.084 30 40 CDEB C#CCCOC(=O)c1ccc(S(=O)(=O)N(C)OC)cc1 48765501 DXMRIMMAUCIOBP-UHFFFAOYSA-N 297.332 1.049 30 40 CDEB Cc1c(CN[C@H](C)Cn2cccn2)cc(C#N)n1C 58005754 IROMLWFIGXRGRW-LLVKDONJSA-N 257.341 1.580 30 40 CDEB C#CCNC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 11699482 IECWQORKDIJOCU-LLVKDONJSA-N 294.763 1.892 30 40 CDEB C=C[C@H](O)C#CC#C[C@H](O)[C@@H](O)/C=C/CCCCCC 257455108 JKOCBLSUHOIHCL-NJAOAXOHSA-N 276.376 1.789 30 40 CDEB biogenic,in-vitro Cc1nnc([C@@H]2CCCN(c3nccc(C#N)n3)C2)o1 1888859545 NMNKIVRFYSCCOG-SNVBAGLBSA-N 270.296 1.424 30 40 CDEB CNC(=O)c1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1 306179015 QJPVHYCZVWSMTK-UHFFFAOYSA-N 295.575 1.999 30 40 CDEB CN(CC#N)S(=O)(=O)c1cc(Cl)cc2c1OCC2 97114276 BHUGMDMBCDASQD-UHFFFAOYSA-N 286.740 1.419 30 40 CDEB O=S1(=O)CC[C@H](N/N=C/C2=Cc3ccccc3OC2)C1 54278098 FOABMVIXUKDGAS-LIOBOASVSA-N 292.360 1.225 30 40 CDEB CCOC(=O)c1c(C)c2c(n1C)CC[C@@H](C#N)C2=O 1735034 RQCQGQBBOKCJIK-VIFPVBQESA-N 260.293 1.779 30 40 CDEB CC[C@@H]1CN(Cc2ccccc2C#N)CCN1C[C@H](C)O 106906652 KDQLUAJWIFNHOB-WMLDXEAASA-N 287.407 1.835 30 40 CDEB C=CCNC(=O)CCc1cc(OC)c(OC)c(OC)c1 3411857 MWVFBQVDXMRIFF-UHFFFAOYSA-N 279.336 1.947 30 40 CDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl 3436144 UBUFAHXEAXHNTE-UHFFFAOYSA-N 275.713 1.503 30 40 CDEB C/C(O)=N/S(=O)(=O)c1cccc2cccnc12 95398101 PDEHLAWITODYQE-UHFFFAOYSA-N 250.279 1.900 30 40 CDEB C#CCN(Cc1ccco1)C(=O)c1c[nH]c(=O)c(Cl)c1 62899676 PJGPSZRLAANYLN-UHFFFAOYSA-N 290.706 1.897 30 40 CDEB CC(C)(C)CN(CCC#N)C[C@@H](O)CN1CCCC1=O 96417883 XOSIGJZTUBAKSZ-CYBMUJFWSA-N 281.400 1.231 30 40 CDEB CC[C@@H](CC#N)NC(=O)Nc1cnn(C[C@H]2CCCO2)c1 97141430 SRPQKDCQCZBJGK-WCQYABFASA-N 291.355 1.876 30 40 CDEB Cc1nc(CNc2ccc([N+](=O)[O-])cc2C#N)n[nH]1 74259071 RPKHSWLVYZLOFW-UHFFFAOYSA-N 258.241 1.505 30 40 CDEB COCC/N=C(/N)NCc1nc2ccccc2s1 58159585 QEVGTGCQFNIBEH-UHFFFAOYSA-N 264.354 1.347 30 40 CDEB CC(=O)Nc1cccc(-n2nnnc2SCCC#N)c1 32772190 VCVASGDSHSEFHJ-UHFFFAOYSA-N 288.336 1.626 30 40 CDEB C=CCNC(=O)[C@@]1(C)Sc2ccccc2NC1=O 40773673 ZZFYMUSXVBSPNW-CYBMUJFWSA-N 262.334 1.792 30 40 CDEB C[C@@H](C/N=C(\N)N1CCCCCC1)N1CCOC[C@@H]1C 97228070 UDWFNQSHOXOTGW-KBPBESRZSA-N 282.432 1.286 30 40 CDEB CN(C)C[C@H](NC(=O)CC#N)c1ccc(Cl)cc1 252485036 GMUHHWVQUVUPHD-LBPRGKRZSA-N 265.744 1.973 30 40 CDEB N#CCCCC/N=C(/N)N1CCN(c2nccs2)CC1 75583816 HWMQIBNPSRZDOD-UHFFFAOYSA-N 292.412 1.274 30 40 CDEB N#Cc1nc(-c2ccc(F)cc2)oc1N1CCNCC1 40165746 GTYGLGXAIKIZQA-UHFFFAOYSA-N 272.283 1.762 30 40 CDEB C/C(=N\O)c1ccn(S(=O)(=O)c2ccccc2)c1 95626620 FWFDXRHPTWTMFF-JLHYYAGUSA-N 264.306 1.923 30 40 CDEB C=CCNC(=O)[C@H](C)N1CCN(c2ccccc2)CC1 57503818 ACXWFPTWNBQERK-AWEZNQCLSA-N 273.380 1.499 30 40 CDEB N#CCCS(=O)(=O)c1ccc2c(c1)OCCO2 5175345 WQFDISLFXPCDBN-UHFFFAOYSA-N 253.279 1.145 30 40 CDEB CSC(=S)N/N=C(\C)c1c[n+]([O-])c2ccccc2n1 16137164 BSCQIQXKAGMWSY-RIYZIHGNSA-N 292.389 1.830 30 40 CDEB COC(=O)c1c(C)nc(N)c(C#N)c1C(F)(F)F 20229257 DVOZWXGPFRCWMZ-UHFFFAOYSA-N 259.187 1.649 30 40 CDEB C=CCNC(=O)COc1ccc2c(C)cc(=O)oc2c1 2096312 WTLCQQRIIJKWCU-UHFFFAOYSA-N 273.288 1.782 30 40 CDEB biogenic N#Cc1cc(Br)ccc1OCC(=O)O 2578543 ULCWOZJWDOARHW-UHFFFAOYSA-N 256.055 1.784 30 40 CDEB C=CCn1c(=O)c(C(=O)NCC)c(O)c2ccccc21 100537081 YSAPSFUHIMAMAY-UHFFFAOYSA-N 272.304 1.643 30 40 CDEB O=C[C@@H](/C=N/c1ccc(Br)cc1)[N+](=O)[O-] 104047574 FIVMDZKNOFJJPE-JTTRITNRSA-N 271.070 1.996 30 40 CDEB CCCN(CC#N)Cn1ncn(C2CC2)c1=S 48276639 FNCOIDIFMNYTHU-UHFFFAOYSA-N 251.359 1.942 30 40 CDEB Cc1cc[n+](CC(=O)c2ccc3c(c2)OCCO3)cc1 2255727 JGDUIRARASKSPG-UHFFFAOYSA-N 270.308 1.937 30 40 CDEB CCN(C[C@@H](C)C#N)S(=O)(=O)c1ncn(C)c1Cl 38108972 IOADQPRYXKDHCG-QMMMGPOBSA-N 290.776 1.244 30 40 CDEB N#Cc1c2c(c(=S)n(CCCO)c1N)CCCC2 9303748 DVEQZDSMXIVINT-UHFFFAOYSA-N 263.366 1.933 30 40 CDEB N#Cc1csc(C(=O)N2CC(=O)N[C@H]3CCCC[C@H]32)c1 95412495 FLDKCSGRJUWAQQ-WDEREUQCSA-N 289.360 1.503 30 40 CDEB C#CCNC(=O)[C@@H]1CCCN(c2nc3ccccc3n2C)C1 72389600 HWOZKYHQVFHQBP-CYBMUJFWSA-N 296.374 1.539 30 40 CDEB C=CCn1nc(C)c(CCC(=O)NC[C@H]2CCCO2)c1C 72242978 JKHVVUPUUSDQRU-CQSZACIVSA-N 291.395 1.914 30 40 CDEB CC(C)c1nnc(CNC(=O)c2ccc(C#N)cn2)n1C 195555645 SYCAXDILXVRESN-UHFFFAOYSA-N 284.323 1.135 30 40 CDEB CCN(CCC#N)C(=O)CS(=O)(=O)C1CCCC1 84408911 ZJRZZYNXXHGCPJ-UHFFFAOYSA-N 272.370 1.106 30 40 CDEB CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)C=O)cc1 225660057 NEQHQCNJQXPKQZ-ZNMIVQPWSA-N 291.372 1.858 30 40 CDEB N/C(=N/Cc1cccc(OC(F)F)c1)N1CCOCC1 225547732 OWKMSIAUYBCNGU-UHFFFAOYSA-N 285.294 1.435 30 40 CDEB COCCN1CCC[C@H]1C/N=C(\N)N1CCCCCC1 97228062 MFKJBWPMPLBLCL-AWEZNQCLSA-N 282.432 1.288 30 40 CDEB Cn1c(C(=O)N2CC[C@@H]3O[C@@H]3C2)cc2cc(F)ccc21 95097627 OOKDZFQLODGDJD-UONOGXRCSA-N 274.295 1.931 30 40 CDEB N#Cc1nccnc1N1CCC[C@@H](COc2ncccn2)C1 1776001115 ZNMRIZNJICPGPT-GFCCVEGCSA-N 296.334 1.434 30 40 CDEB C#CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccco1 72576598 JEKJMPPCOCGSIS-CQSZACIVSA-N 296.326 1.370 30 40 CDEB Cc1ccc(N2C[C@H](C(=O)N(CC#N)C3CC3)CC2=O)cc1 60166923 XDOCYRMQQXXCRH-CYBMUJFWSA-N 297.358 1.863 30 40 CDEB COCC/N=C1\N/C(=N\CCOC)c2ccccc21 6372338 MZEHFUZMTXXHLC-UHFFFAOYSA-N 261.325 1.076 30 40 CDEB CCC[C@@H]1NC(=O)N(Cc2ccccc2C#N)C1=O 15554998 WUJZJVFNPHNHNN-LBPRGKRZSA-N 257.293 1.779 30 40 CDEB C=CC1C(C(=O)OCC)=CNC=C1C(=O)OCC 33551644 YWSGHLNVMBYKAU-UHFFFAOYSA-N 251.282 1.286 30 40 CDEB CC(=O)N/C(=N\N=C\c1ccccn1)SC(C)=O 32937880 IBDTXGZIHIYXSM-NTUHNPAUSA-N 264.310 1.187 30 40 CDEB COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(F)cc1 103502891 UYIBPJAHDTZUKA-SKDRFNHKSA-N 278.283 1.299 30 40 CDEB CC(C)(C#N)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1594760 QUHKSORNLDETRT-UHFFFAOYSA-N 279.208 1.962 30 40 CDEB O=C(O)CO/N=C/c1ccccc1Br 3217904 LTQZGBARTYTADJ-VZUCSPMQSA-N 258.071 1.884 30 40 CDEB CCCCCCCCNC(=O)CN1CCCNCC1 100891075 JBYQBCUVXUDABA-UHFFFAOYSA-N 269.433 1.758 30 40 CDEB CN(C(=O)CO/N=C(\N)c1ccccc1)c1ccccc1 28774853 HHNPYIDFHZDWOS-UHFFFAOYSA-N 283.331 1.987 30 40 CDEB Cc1nn(C[C@@H](O)c2ccccc2)c(=O)c(C#N)c1C 28915670 BGMXIHOOKAJCEV-CQSZACIVSA-N 269.304 1.465 30 40 CDEB C=CCCC(=O)N1CCC2(CC1)CC(=O)N(C)C2 108529464 RYEBHVAHVRHXAS-UHFFFAOYSA-N 250.342 1.424 30 40 CDEB N#Cc1ncn(CCC(=O)Nc2ccc(Cl)cc2F)n1 12917964 YQJYWOQZXMAEES-UHFFFAOYSA-N 293.689 1.971 30 40 CDEB CSC[C@@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1 5734552 SRQKTCXJCCHINN-UMWYPWBCSA-N 285.281 1.706 30 40 CDEB in-vitro CCOc1ccccc1/C=N/Nc1ccc2nncn2n1 4934411 QEJYHKHTHNCGHF-OQLLNIDSSA-N 282.307 1.969 30 40 CDEB N#Cc1ccc(F)c(CNC(=O)N2CCC[C@H](CO)C2)c1 74798542 SIHFHGPPCOZLLM-LBPRGKRZSA-N 291.326 1.611 30 40 CDEB CCNC(=S)N/N=C(\C)c1cccc([N+](=O)[O-])c1 8692003 OYBUCLJKIOAADI-MDWZMJQESA-N 266.326 1.803 30 40 CDEB CN(C)C(=NCCNC(=O)CC1CCCCC1)N(C)C 97001377 IAELTKKAGFDEHA-UHFFFAOYSA-N 282.432 1.552 30 40 CDEB COCCN1CC[C@H](C/N=C(\N)N2CCC[C@@H](C)C2)C1 97001345 XVQZWAWCDYWMKL-ZIAGYGMSSA-N 282.432 1.001 30 40 CDEB Cc1nc(C#N)c(C#N)n1Cc1cc(F)ccc1C#N 97102581 MBALKZDKGGFTPK-UHFFFAOYSA-N 265.251 1.994 30 40 CDEB CNC(=NCc1ccc(N2CCCC2=O)cc1)NC 57887343 XGPSERPPPOEZRM-UHFFFAOYSA-N 260.341 1.108 30 40 CDEB C=CCNC(=O)c1cn(C)c2ccc(OCC)cc2c1=O 22237089 TZVYWDYLPUMTHW-UHFFFAOYSA-N 286.331 1.853 30 40 CDEB CC(C)(C)OC(=O)N1CCC(C/C(N)=N/O)CC1 72194378 BEQDXPROLVMHPF-UHFFFAOYSA-N 257.334 1.770 30 40 CDEB CSc1ncnc(N2CCC(C(=O)O)CC2)c1C#N 70451491 TVQKTOJSZPINJH-UHFFFAOYSA-N 278.337 1.371 30 40 CDEB C=CCNC(=S)Nc1cc(C(=O)O)ccc1OC 216928759 KSYWLXRNEMOURT-UHFFFAOYSA-N 266.322 1.866 30 40 CDEB COc1ccc([N+](=O)[O-])cc1OCC(=O)NCCC#N 31673910 QIIFYXIUYCJANP-UHFFFAOYSA-N 279.252 1.012 30 40 CDEB C=CCNc1ccc(S(=O)(=O)NCCC)cc1C(=O)O 217542040 WOLIBBZRLRAUJZ-UHFFFAOYSA-N 298.364 1.671 30 40 CDEB Cc1cc(F)c(S(=O)(=O)NC2(C#N)CC2)cc1F 96484833 OXPMHFIJDAKWSS-UHFFFAOYSA-N 272.276 1.608 30 40 CDEB C=C[C@@]1(N)C[C@]1(C(=O)OCC)C(=O)OC(C)(C)C 96662701 MSOSARRMGWPUFP-OLZOCXBDSA-N 255.314 1.165 30 40 CDEB N#Cc1ncccc1N1CCC(NC(=O)C2CCC2)CC1 368170975 LGGKQNGTAWIWPJ-UHFFFAOYSA-N 284.363 1.838 30 40 CDEB CCOc1cc(Cn2cnc(C#N)n2)ccc1[N+](=O)[O-] 276844912 CVKWWENIKJGQER-UHFFFAOYSA-N 273.252 1.505 30 40 CDEB N#Cc1cccnc1N1CC(Cn2cc(Cl)cn2)C1 1889089327 RZFXFOZQXAJPIS-UHFFFAOYSA-N 273.727 1.940 30 40 CDEB N#Cc1ncn(Cc2cc(Cl)cc3c2OCOC3)n1 14143552 XBNFSKZTIMZYLE-UHFFFAOYSA-N 276.683 1.718 30 40 CDEB C[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1ccc(C#N)cc1 32801408 LAGAFAUQLZWIBL-ZWNOBZJWSA-N 271.320 1.659 30 40 CDEB CC1=C[C@]2(C)[C@H]3C=C(C)[C@@H]([C@H]2C(=O)C1=O)[C@](C)(O)C3=O 4720711 QAWOQTHJEHUDHC-CKJIYCFSSA-N 274.316 1.233 30 40 CDEB CCOc1ccc2nc(/N=C(\N)NC)nc(C)c2c1 59501026 DUABAYRKXJKFCG-UHFFFAOYSA-N 259.313 1.503 30 40 CDEB biogenic C=CCNC(=S)NS(=O)(=O)c1ccc(C)cc1 3327447 DSBYKUURTITXLQ-UHFFFAOYSA-N 270.379 1.334 30 40 CDEB N#Cc1nc(/N=N/c2ccc(O)cc2O)[nH]c1C#N 4817943 CYLKDQQLGNVFKY-WUKNDPDISA-N 254.209 1.980 30 40 CDEB Cc1noc([C@H]2CCCN(C(=O)c3cc(C#N)cn3C)C2)n1 81037096 LDQQEVPKQPMBJA-LBPRGKRZSA-N 299.334 1.608 30 40 CDEB N#C[C@@H](C(=O)NCc1ccco1)c1nccn1C(F)F 95443927 NSYQNBXXVPRNSM-SECBINFHSA-N 280.234 1.795 30 40 CDEB CNC[C@@H]1CCN(S(=O)(=O)c2cc(C#N)ccc2C)C1 70430964 SOOFUUDZDSIJRM-ZDUSSCGKSA-N 293.392 1.097 30 40 CDEB C#CCN(CC1CC1)C(=O)c1ccc([N+](=O)[O-])cc1O 97163945 DOLPZAXRPVNVCT-UHFFFAOYSA-N 274.276 1.786 30 40 CDEB O=C1CC(/C=C/c2ccccc2)CC(=O)C1=C1NCCN1 20674357 GAEDGTBJGGSKPS-VOTSOKGWSA-N 282.343 1.652 30 40 CDEB O=C1CSC(=S)N1/N=C\c1ccccc1[N+](=O)[O-] 34772618 JSCOCBVAYBHCNO-WZUFQYTHSA-N 281.318 1.789 30 40 CDEB C=C[C@](C)(CC(=O)N(C)C)NC(=O)OC(C)(C)C 72482029 MNZGTZWUHCYFRE-CYBMUJFWSA-N 256.346 1.934 30 40 CDEB Cc1cc(C#N)c(C#N)c(I)n1 36559016 LUZWKMBNKCXYPC-UHFFFAOYSA-N 269.045 1.738 30 40 CDEB CCC[C@H]1CN(C(O)=Nc2ccnnc2C)CCO1 330134114 RPWOJQOLLZGOEE-NSHDSACASA-N 264.329 1.831 30 40 CDEB N#Cc1c(F)cccc1OCC(=O)NCC1CCC1 95438587 DMRZCYUMIJWZJQ-UHFFFAOYSA-N 262.284 1.992 30 40 CDEB N#CCSCC(=O)NCc1cc(F)cc(F)c1 33167823 LLKQWFUCYWRNDD-UHFFFAOYSA-N 256.277 1.838 30 40 CDEB CS(=O)(=O)C1CCN(C(=O)c2ccc(C#N)cc2)CC1 96098165 LLYAFLHPWFFDOO-UHFFFAOYSA-N 292.360 1.207 30 40 CDEB N#Cc1ccccc1Cn1nnn(-c2ccccc2)c1=O 16362793 STDTXARFSHNPGP-UHFFFAOYSA-N 277.287 1.349 30 40 CDEB CC(=O)OCC[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O 16805879 MQTYYAXHNRKJDD-JLATVTFTSA-N 295.320 1.154 30 40 CDEB C/C(=N\[C@@H](C)CN)c1c(O)c2ccccc2n(C)c1=O 5400841 LHIZWIYPDYGAGH-LHEXSIKESA-N 273.336 1.400 30 40 CDEB N#Cc1ncn(Cc2cc(-c3cccs3)on2)n1 14144320 VKDRULHSUWCVNZ-UHFFFAOYSA-N 257.278 1.915 30 40 CDEB Cc1ccc(OC[C@@H]2CCN(c3nccc(C#N)n3)C2)nn1 2298033896 KSZDXRZWHBSQJL-GFCCVEGCSA-N 296.334 1.352 30 40 CDEB COC[C@@](C)(C#N)NC(=O)c1cccc(CN(C)C)c1 79110750 CUURESOBVXOTIK-OAHLLOKOSA-N 275.352 1.407 30 40 CDEB COC1=CC(=O)C(C#CCOCc2ccccc2)=CC1=O 1590344 YFCZEFNENOLWHS-UHFFFAOYSA-N 282.295 1.815 30 40 CDEB COc1ccc(/C=N/N=C(N)N)cc1OCc1ccccc1 33961081 RSWWUYYKKWFTSF-VXLYETTFSA-N 298.346 1.882 30 40 CDEB Cc1cc(C)n(CC(=O)NC2CCCCC2)c(=O)c1C#N 7615982 QCICEXDSQAUZKP-UHFFFAOYSA-N 287.363 1.786 30 40 CDEB CCc1nn2c(=N)c(C#N)n[nH]c2c1-c1ccc(OC)cc1 101264639 HDKMUQFXYRJPNJ-UHFFFAOYSA-N 294.318 1.647 30 40 CDEB C[C@H](NS(=O)(=O)N(C)CCC#N)c1ccccc1 27931607 ISYRVZHBYUQUEF-NSHDSACASA-N 267.354 1.427 30 40 CDEB CN(CCC#N)S(=O)(=O)C[C@]12CC[C@@H](CC1=O)C2(C)C 100982425 AONWRLASDODURG-SMDDNHRTSA-N 298.408 1.557 30 40 CDEB CC1=NNC(=O)[C@@H]1[C@H](c1cccs1)C(C#N)C#N 104815692 VXCYKCCMEOGCCC-QWRGUYRKSA-N 258.306 1.617 30 40 CDEB C=C[C@@H](C)NC(=O)N[C@H]1CCCN(c2cccnc2)C1=O 96010056 RIYYZSGUOYIAFH-YPMHNXCESA-N 288.351 1.451 30 40 CDEB C#Cc1cccc(NC(=O)C2CCN(C(C)=O)CC2)c1 4089760 HGNQPAHXUOYDHH-UHFFFAOYSA-N 270.332 1.865 30 40 CDEB C=C(C)[C@H](Cc1ccccc1)S(=O)(=O)C[C@@H](C)O 5920565 QARGIYHSVHSBSV-OCCSQVGLSA-N 268.378 1.969 30 40 CDEB O=C(/C=C(/NCCO)C(F)(F)F)c1ccccc1 17480495 VHTQLLPCPWSXGM-DHZHZOJOSA-N 259.227 1.897 30 40 CDEB C#CCN1CCC(C(=O)N(C)Cc2cc(C)on2)CC1 84117009 QUESWHVSHGBGPC-UHFFFAOYSA-N 275.352 1.287 30 40 CDEB CN(C)C(=NCCc1ccc([N+](=O)[O-])cc1)N(C)C 72272518 CWYDFSJOCZQNIN-UHFFFAOYSA-N 264.329 1.617 30 40 CDEB CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@@H](O)CCC2=O 31156394 YSFPWLQJKYZZEG-DEQVHRJGSA-N 298.379 1.445 30 40 CDEB biogenic,in-vitro C=C1C[C@H](S(=O)(=O)CC)C[C@]1(C#N)C(=O)OCC 96532258 BJYNFUDIBWFNHS-CMPLNLGQSA-N 271.338 1.213 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(N)C#N)cc1 252516235 QQFSZSFNKUUEIF-MCIONIFRSA-N 278.377 1.371 30 40 CDEB C[C@H]1CN(CC(=O)Nc2sccc2C#N)CCO1 25834017 HKLXUQNHXZQHRG-VIFPVBQESA-N 265.338 1.279 30 40 CDEB C/N=C1/S[C@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1C 100865677 BEENYZWHHNQTFC-BFWGRDPESA-N 291.376 1.883 30 40 CDEB N#Cc1ccc(N2C[C@@H]3CCN(C(=O)C4CC4)[C@@H]3C2)nc1 1040495243 GUAQCSQYFFBOOO-UONOGXRCSA-N 282.347 1.400 30 40 CDEB CN(Cc1ccc(F)cc1)C(=O)COC(=O)C(C)(C)C#N 40127310 DZDDPVPMRRVOGN-UHFFFAOYSA-N 292.310 1.877 30 40 CDEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1ccc(C)cc1 102438161 IDBXGMSLGMHALS-YPDDLIOESA-N 289.331 1.926 30 40 CDEB COC(=O)/C(C#N)=N/Nc1ccc(C)cc1[N+](=O)[O-] 12403976 FYHXAGZMIYGZRL-NTEUORMPSA-N 262.225 1.368 30 40 CDEB CCN(CCC#N)S(=O)(=O)N1CCC[C@H](C)C1 42454359 TVIMKICDIURRRO-NSHDSACASA-N 259.375 1.199 30 40 CDEB CCNC(=S)N/N=C/c1ccc(OC)c(C)c1 6891531 SLNYNRJSHRVKLX-RIYZIHGNSA-N 251.355 1.822 30 40 CDEB CN(C)C(=O)CSc1ccccc1C(=O)OCC#N 7938745 WLEDUTRHBVJHKB-UHFFFAOYSA-N 278.333 1.547 30 40 CDEB NC(=O)COc1ccc(/C=N/O)cc1Br 103607883 OMJNWZTUZRIUOR-UUILKARUSA-N 273.086 1.121 30 40 CDEB Cc1c(N2CCC[C@@H](O)C2)cc(C#N)cc1[N+](=O)[O-] 48544204 XJPXNCUQEWCLGS-LLVKDONJSA-N 261.281 1.736 30 40 CDEB Cc1c(N2CCC[C@H](O)C2)cc(C#N)cc1[N+](=O)[O-] 48544203 XJPXNCUQEWCLGS-NSHDSACASA-N 261.281 1.736 30 40 CDEB CC(C)(/C=N/O)N(O)/C=C/[N+](=O)C(C)(C)/C=N/O 13129985 BUCUSVRRMZPHGI-SZKUKKIJSA-O 259.286 1.405 30 40 CDEB CCN/C(S)=N/N=C\c1ccc([N+](=O)[O-])cc1 5012111 GLPPPSGIOPOESR-GHXNOFRVSA-N 252.299 1.824 30 40 CDEB CC[C@H](OC1CCCCC1)C(=O)N1CCOC[C@@H]1C#N 95415290 NWDJELCPRGEGSE-JSGCOSHPSA-N 280.368 1.865 30 40 CDEB N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408719431 MKPPFSIWUSMRAE-RNLZUMQPSA-N 291.310 1.699 30 40 CDEB N#Cc1ccc(N2CC[C@H](C(N)=O)C2)cc1C(F)(F)F 67368344 LITZPTYQBKKTGN-VIFPVBQESA-N 283.253 1.889 30 40 CDEB C#CCN(Cc1ccc(C)cc1)C(=O)c1n[nH]cc1[N+](=O)[O-] 96486538 VPJTZWRICNLUAC-UHFFFAOYSA-N 298.302 1.902 30 40 CDEB Cc1cncnc1N1CCN(c2cccc(C#N)n2)CC1 603339166 NOINKBFKRQHWIC-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB C#CCNC(=O)CC(=O)N[C@H]1c2cc(C)ccc2C[C@H]1C 97079960 QLEALFOYOGOWQO-SJKOYZFVSA-N 284.359 1.484 30 40 CDEB C[C@H](C#N)CNC(=O)[C@H]1CCCN1C(=O)Cc1ccccc1 72277552 GFRGCIQCJZOXHO-UKRRQHHQSA-N 299.374 1.496 30 40 CDEB Cc1ccn(Cc2nnc(C)n2C2CC2)c(=O)c1C#N 122073398 QOJDZKUAIUVVRL-UHFFFAOYSA-N 269.308 1.312 30 40 CDEB C[C@@H](C#N)CNc1ccc2nnc(C(F)(F)F)n2n1 72307610 DKECSFPKTBTMCP-LURJTMIESA-N 270.218 1.715 30 40 CDEB C#CCN/C(=N/CC)N(C)Cc1ccc(OC)cc1OC 95959587 QHBPLNKNRSRFAW-UHFFFAOYSA-N 289.379 1.734 30 40 CDEB CO/N=C/c1ccc(C(=O)N[C@@H](CO)CCSC)cc1 95975713 TVLGNJQQCQQQFG-GULXKOIASA-N 296.392 1.511 30 40 CDEB CCN1C(=O)C(CC(=O)O)=C(C(=O)C(C)(C)C)[C@@H]1SC 62716338 WSDPPNBNSVXXGK-ZDUSSCGKSA-N 299.392 1.924 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)C1(C#N)C#N 218345536 DQSOMZVKKZDCSQ-WDEREUQCSA-N 264.281 1.370 30 40 CDEB C=CCOC(=O)c1snnc1-c1coc(C)n1 223859730 HZPAHQVMSJVKDM-UHFFFAOYSA-N 251.267 1.844 30 40 CDEB COC(=O)c1cc(NC(=O)C2(C#N)CC2)cnc1OC 225959002 DTZKXPBNURQBBJ-UHFFFAOYSA-N 275.264 1.119 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO 225652076 RSPOPSUKMHDNRD-FRRDWIJNSA-N 299.779 1.743 30 40 CDEB C[C@]12CCC(=O)N1[C@H](/C(O)=N/n1cccc1)CS2 83023079 BUJKDORSFPSZNR-CABZTGNLSA-N 265.338 1.662 30 40 CDEB CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@@]1(C)O[C@H]1CC=C(C)C 85552410 NESRXFGQJARQNM-XFIYOXNOSA-N 296.363 1.378 30 40 CDEB endogenous,world N#CCN(CC#N)C(=O)c1c(F)cc(C#N)cc1F 95991084 RNZWKFLQXWZMND-UHFFFAOYSA-N 260.203 1.326 30 40 CDEB CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OC 13747295 GITDFNMYWPRFHT-MKMNVTDBSA-N 287.772 1.914 30 40 CDEB Cc1cccc(C(=O)NC/C(O)=N/c2ncn[nH]2)c1 23141966 IFUQCSIUTXMPPO-UHFFFAOYSA-N 259.269 1.131 30 40 CDEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2CN)cc1 89107798 SNOISXPAVHYUOW-TZMCWYRMSA-N 293.392 1.354 30 40 CDEB C[C@H](O)[C@H](C)SCC(=O)N[C@](C)(C#N)C1CC1 107506206 RCTPJDMETNZNDJ-HOTUBEGUSA-N 256.371 1.297 30 40 CDEB Cc1noc(CN2CCN(Cc3ccc(C#N)cc3)CC2)n1 26466867 KIANTYDXQVSAPR-UHFFFAOYSA-N 297.362 1.568 30 40 CDEB CC1=NN(C)C(=O)/C1=N/Nc1ccccc1C(=O)O 101389341 AMMHUNGVGWNOHT-GXDHUFHOSA-N 260.253 1.001 30 40 CDEB CC(C)NC(=O)CCOC(=O)c1ccc(C#N)cc1 95434762 ABJFNJARUXEYQB-UHFFFAOYSA-N 260.293 1.630 30 40 CDEB CCS(=O)(=O)N(C)CCCNc1ccc(C#N)cc1F 58415114 FQWULULGZARUIR-UHFFFAOYSA-N 299.371 1.781 30 40 CDEB CCOC(=O)N1[C@@H]2C=CC(=O)[C@H](C=C2)N1C(=O)OCC 100342199 CSRUFDMRRASNTJ-UWVGGRQHSA-N 280.280 1.264 30 40 CDEB C=CCOC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@@H]1C(=O)OCC=C 100208653 CATDJXLIBJDBGK-BJDJZHNGSA-N 266.293 1.238 30 40 CDEB C=CCNC(=S)/N=C1\N=[S@](C)(=O)c2ccccc21 104201678 OQWPFXGJDASRLW-DEQJRXDXSA-N 279.390 1.964 30 40 CDEB O=c1c2ccccc2nc(N/N=C/c2ccc(O)cc2)n1O 5341224 DFCLAOOVFIWIBJ-CXUHLZMHSA-N 296.286 1.785 30 40 CDEB Cc1c([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cnn1C 6921766 SGHKVABVMOFADI-CYBMUJFWSA-N 284.323 1.342 30 40 CDEB C#CCNC(=O)Nc1cccc(CS(C)(=O)=O)c1C 71909983 URZRZMBLMYGMGN-UHFFFAOYSA-N 280.349 1.294 30 40 CDEB Cc1nc(CN2CCC[C@H](Nc3ncccc3C#N)C2)no1 75584708 VWOIIHZVBNPVGX-ZDUSSCGKSA-N 298.350 1.721 30 40 CDEB C=C(C)[C@H](NC(=O)[C@H]1CCC(=O)N1)c1ccc(F)c(F)c1 186042991 RVMCIDQNYFWCFK-OCCSQVGLSA-N 294.301 1.977 30 40 CDEB CN(C)c1ncnc2c1CN(Cc1ccc(C#N)cc1)CC2 97202597 NFZZQRORILUGPX-UHFFFAOYSA-N 293.374 1.973 30 40 CDEB CCc1n[nH]c([C@@H]2CN(c3nccc(C)c3C#N)CCO2)n1 241693835 QICKFQJMMQACTH-LBPRGKRZSA-N 298.350 1.520 30 40 CDEB CCCn1nnnc1/N=C(\O)c1cccc([N+](=O)[O-])c1 569479 HWNUSDUGGFIQMV-UHFFFAOYSA-N 276.256 1.628 30 40 CDEB O=C(/C=C\c1ccccc1)CCC1C(=O)NC(=O)NC1=O 17216627 MOWHELJQHRTZST-SREVYHEPSA-N 286.287 1.031 30 40 CDEB CC(C)(C)OC(=O)N[C@@H](/C(N)=N/O)c1ccccc1 12357259 LESQJSHFHZTDQU-SNVBAGLBSA-N 265.313 1.999 30 40 CDEB C#CCOC1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1 78929380 ROJKLCUPWDFEKL-UHFFFAOYSA-N 283.331 1.817 30 40 CDEB COC(=O)/C(=N/Nc1cccc([N+](=O)[O-])c1)C(C)=O 105250548 SGPCALDIHNVADQ-JLHYYAGUSA-N 265.225 1.125 30 40 CDEB C=CCOc1ccccc1C(=O)N[C@H](C)C(=O)N(C)C 48220727 QVPKMZKSTGQREZ-LLVKDONJSA-N 276.336 1.458 30 40 CDEB CCC(=O)c1cccc(S(=O)(=O)N[C@H](C)C#N)c1 95439268 GJYUTWROHNPVNC-SECBINFHSA-N 266.322 1.470 30 40 CDEB O=C1NN=C(c2ccccc2)/C1=N/Nc1ccncc1 71471815 MLGGEWQWFNKIRN-UHFFFAOYSA-N 265.276 1.384 30 40 CDEB CC(C)N(CCOc1ccc(C#N)cc1)CC(N)=O 16419466 SLXJIGDMDRIFBW-UHFFFAOYSA-N 261.325 1.133 30 40 CDEB N#C[C@@H]1COCCN1C(=O)[C@@H]1CCCc2ccccc21 98013576 WTMQBJANSCVEID-UKRRQHHQSA-N 270.332 1.857 30 40 CDEB N#Cc1cc(F)ccc1Cn1cc([N+](=O)[O-])ccc1=O 95947512 VPBBHXRHKBDQSR-UHFFFAOYSA-N 273.223 1.816 30 40 CDEB Cc1ccc(C(=O)NCc2cccc(C#N)c2)c(=O)[nH]1 75119535 XDEDLHZLHHPIKN-UHFFFAOYSA-N 267.288 1.485 30 40 CDEB N#C[C@@]12COC[C@H](Cc3ccccc3)N1C(=O)OC2 306146005 YZLPRPROYPCMHG-JSGCOSHPSA-N 258.277 1.342 30 40 CDEB N#C[C@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217996784 HRUUEARSTKDAEM-GXSJLCMTSA-N 285.708 1.481 30 40 CDEB C=C(C)[C@@H]1CC=C(C(=O)ON2C(=O)CCC2=O)CC1 329788041 CURAGQBIFSWSNR-SNVBAGLBSA-N 263.293 1.896 30 40 CDEB C=CCN1CCN(c2ccc(C(=O)OCC)cn2)CC1 47866246 JCONAHADNAMXIM-UHFFFAOYSA-N 275.352 1.566 30 40 CDEB CCO[C@@H]1C[C@](O)(CNc2ccc(C#N)nc2)C1(C)C 225592943 DSZIMNDYABIVAC-HIFRSBDPSA-N 275.352 1.931 30 40 CDEB N#Cc1ncccc1N1CCC(C(=O)NC2CC2)CC1 368171108 MNQIPLRWFQHPDA-UHFFFAOYSA-N 270.336 1.448 30 40 CDEB CO/N=C/[C@@H]1C(=O)C[C@H]2c3ccccc3CCN2C1=O 5320062 DQZARWXLLYEZPO-OEYQNCTESA-N 272.304 1.334 30 40 CDEB Cc1cc(C)c(C#N)c(SCC(=O)NC2CC2)n1 62500 MMODDEXDSQUVMC-UHFFFAOYSA-N 261.350 1.941 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1ccc(C)cc1 77713 WOFWENCYYAJXCB-GFCCVEGCSA-N 261.277 1.229 30 40 CDEB CC#C[C@@](O)(C(=O)OCCCN(C)C)C1CCCCC1 1641765 TZFUGGVANCSYFO-INIZCTEOSA-N 281.396 1.816 30 40 CDEB COCCNC(=S)N/N=C/c1ccc(C)cc1C 3253543 ISHAITFNADSDKS-OQLLNIDSSA-N 265.382 1.748 30 40 CDEB Cc1ccc(S(=O)(=O)O[C@H]2C[N+]3(C)CCC2CC3)cc1 1834252 BPUSYCAGXQEXCT-SIWZUTFBSA-N 296.412 1.939 30 40 CDEB S=C(NC[C@H]1CCCO1)N/N=C1/CCc2ccccc21 5166422 MZZMFKQLSHLNCO-OFWFEXPASA-N 289.404 1.980 30 40 CDEB CCCc1noc(CN(CCC#N)C2CCOCC2)n1 72665772 HZJMDDDJVNWNAE-UHFFFAOYSA-N 278.356 1.917 30 40 CDEB CC(=O)C1(C(C)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N 5726027 QYSZSBGXQUKYKM-CYBMUJFWSA-N 297.270 1.890 30 40 CDEB O=C(ON1C(=O)CCC1=O)c1ccccc1Br 8397242 HSBHPHATUCZNIU-UHFFFAOYSA-N 298.092 1.670 30 40 CDEB N#Cc1ccc(F)c(CN[C@@H]2CCc3ncnn3C2)c1 69902383 MDZPAHZKHUMVOG-GFCCVEGCSA-N 271.299 1.393 30 40 CDEB N#Cc1ccc(NCC(=O)NCC2(O)CCCC2)cc1 72284867 KQROAAOIUOCPCO-UHFFFAOYSA-N 273.336 1.391 30 40 CDEB C#CCNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 89261802 CENILUCZPMCQHO-AWEZNQCLSA-N 286.331 1.537 30 40 CDEB Cc1noc(C)c1C/C(O)=N/S(=O)(=O)CC1CC1 73539121 ADHLXJUSLRJUMT-UHFFFAOYSA-N 272.326 1.530 30 40 CDEB Cc1cc([C@H]2CCCN(/C(O)=N/[C@@H]3[C@H]4COC[C@H]43)C2)n[nH]1 328677895 AVIIFOHEYGMOGI-CIQGVGRVSA-N 290.367 1.456 30 40 CDEB N#Cc1cccnc1NCCNc1cncc(Cl)n1 96453621 AFYGZOXVDHWQPZ-UHFFFAOYSA-N 274.715 1.921 30 40 CDEB CC(C)(C)OC(=O)NC[C@H](C=O)Cc1cccnc1 98095851 NNCHYSGRAHZZTF-GFCCVEGCSA-N 264.325 1.964 30 40 CDEB C(#CC1CCNCC1)c1ccnc(Nc2ncccn2)c1 257286520 PLWXFSZTMPXSQX-UHFFFAOYSA-N 279.347 1.966 30 40 CDEB CCc1ccc(CCC(=O)/N=C2/N=C(O)CN2)cc1 50222710 FCMLPAVNJWPEFV-UHFFFAOYSA-N 259.309 1.624 30 40 CDEB CCn1ccnc1S(=O)(=O)Cc1cccc(C#N)c1 78758142 MTKYBEQYUMUSFO-UHFFFAOYSA-N 275.333 1.749 30 40 CDEB N#Cc1ncn(CC(=O)c2ccc3c(c2)OCCCO3)n1 14144312 SDCWLPZBBYUYPQ-UHFFFAOYSA-N 284.275 1.194 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCc1ccco1 4583642 IBYGYVCBMCMYFS-UHFFFAOYSA-N 269.260 1.406 30 40 CDEB NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2)cc1 5754444 BWDFAKRNBBMSNO-OQLLNIDSSA-N 291.332 1.486 30 40 CDEB CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc(C#N)cc1 5938511 XSKSNUAFMUXDEH-UHFFFAOYSA-N 287.363 1.935 30 40 CDEB CC(C)(C)NC(=O)[C@@H]1CCN(c2cccc(C#N)n2)C1 1889070298 VYSYGWDKUCGYIO-LLVKDONJSA-N 272.352 1.694 30 40 CDEB Cn1ncc2c(=O)n(Cc3ccc(C#N)cc3)cnc21 6816335 BZCJVUOTJYQTBC-UHFFFAOYSA-N 265.276 1.050 30 40 CDEB N#Cc1ccc(OC[C@H](O)CSc2nncs2)cc1 11676318 IOYKPTGCQWSSDQ-JTQLQIEISA-N 293.373 1.942 30 40 CDEB O=c1[nH]cc(/N=C/c2ccc3ccccc3n2)c(=O)[nH]1 525163 TWNDVHIFXGMNOF-VIZOYTHASA-N 266.260 1.362 30 40 CDEB C=CCCN1CCCC[C@@H](N2CCN(C)CC2)C1 104376974 YVWYNBXKAIQMPL-OAHLLOKOSA-N 251.418 1.664 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1ccc(C)cc1 813540 CGKUGTVKYQEZEL-ZDUSSCGKSA-N 270.288 1.803 30 40 CDEB CCn1c(=O)c(C#N)c2n(CC)c3ccccc3n2c1=O 1609062 QSGHSJMODIGIGO-UHFFFAOYSA-N 282.303 1.327 30 40 CDEB CC(=O)/C(=C/NC(N)=S)C(=O)Nc1ccccc1C 104301741 UQSQTOQWJFPOQF-YFHOEESVSA-N 277.349 1.240 30 40 CDEB N#CCC[C@@H](C#N)Cn1cnc2ncccc2c1=O 23400515 CZBNXNZSNUOUTL-JTQLQIEISA-N 253.265 1.235 30 40 CDEB COCC/N=C(/N)NCCCN(C)Cc1ccccc1 58166045 HTRTULBSAFSVJY-UHFFFAOYSA-N 278.400 1.059 30 40 CDEB C#CCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2 12899552 APNIQLGIJWXBIX-MRVPVSSYSA-N 260.318 1.482 30 40 CDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1 2633017 AZGQALIAMDAIST-UHFFFAOYSA-N 289.740 1.601 30 40 CDEB C[C@H](C(N)=O)N(C)Cc1ccccc1C(C)(C)C#N 95459817 GRTFQQBSBUTGRL-LLVKDONJSA-N 259.353 1.793 30 40 CDEB Cc1cc(/C=N/NC(N)=S)ccc1N1CCCC1 4083495 FWHKUGWXESCBJN-OQLLNIDSSA-N 262.382 1.762 30 40 CDEB CC(C)c1nc(CC/N=C(/N)NC2CC2)cs1 66246024 ZFOYYIYSFVXWTC-UHFFFAOYSA-N 252.387 1.876 30 40 CDEB N/C(=N\OC(=O)c1ccnn1C(F)F)c1ccccc1 6927184 YJMGTIMKRNJUNS-UHFFFAOYSA-N 280.234 1.756 30 40 CDEB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 15615251 JICCIRQHQUMGFB-CQSZACIVSA-N 286.331 1.974 30 40 CDEB C#CCNC(=O)COC(=O)c1c(-c2ccccc2)noc1C 7732008 YZXDVOXFCGEPLN-UHFFFAOYSA-N 298.298 1.556 30 40 CDEB N#Cc1ccc(N(CCO)CCO)cc1C(F)(F)F 94195457 ORWCWFFKWDXXTB-UHFFFAOYSA-N 274.242 1.368 30 40 CDEB Cc1nn(CCOc2ccccc2)c(=O)c(C#N)c1C 8344130 XZCJUEGHLAIFFL-UHFFFAOYSA-N 269.304 1.811 30 40 CDEB C=CCNC(=O)CN(C[C@H](C)O)C1CCCCC1 69842621 UOCMFSDHTZKYHM-LBPRGKRZSA-N 254.374 1.304 30 40 CDEB Cc1nnc(N2CCC(n3ccnn3)CC2)c(C#N)c1C 97051346 DHQCKPGWNRBXRC-UHFFFAOYSA-N 283.339 1.398 30 40 CDEB C#CCN1CCN(C(=O)CSc2cccc(C)c2)CC1 72312957 RPSXFTWSNHURKG-UHFFFAOYSA-N 288.416 1.865 30 40 CDEB Cc1cc([C@@](C)(O)CNc2nccnc2C#N)c(C)o1 76063287 HXRLUJKLDKIKOH-AWEZNQCLSA-N 272.308 1.878 30 40 CDEB COc1nc(N)c(C#N)c(C(=O)c2ccccc2)c1C#N 66087541 ITEHMAPNSAPLOX-UHFFFAOYSA-N 278.271 1.647 30 40 CDEB N#Cc1ccc(=N[C@H]2CCN(C3CCOCC3)C2)[nH]c1 1889057308 OURPSCHJACROQY-ZDUSSCGKSA-N 272.352 1.040 30 40 CDEB N#Cc1ccc(S(=O)(=O)CCOc2ccccn2)cc1 75093653 CLEIYYLZGMUGDT-UHFFFAOYSA-N 288.328 1.806 30 40 CDEB C=CCNC(=O)CSc1nc(O)c(CC(C)C)c(=O)[nH]1 13453788 CLDAVPZPQJMREH-UHFFFAOYSA-N 297.380 1.068 30 40 CDEB C=CCN1C(=O)[C@H](c2ccccc2)C(=O)N=C1S 5852342 RRFPGLJXROYVDB-SNVBAGLBSA-N 260.318 1.611 30 40 CDEB CCOC1(OCC)[C@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 16925114 XASLFPSUTPOQSX-TXEJJXNPSA-N 282.303 1.639 30 40 CDEB COCCNC(=S)N/N=C(\C)c1ccc(C#N)cc1 5560694 QTFBGGPACWSWLT-MHWRWJLKSA-N 276.365 1.393 30 40 CDEB C[C@@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)C[C@@H](C)N1 70076926 NIMQMFOIYSHBCQ-VXGBXAGGSA-N 293.392 1.070 30 40 CDEB N#C/N=C(\N)c1sc(Nc2ccccc2)nc1N 4358583 OCAIUSXYDOHYOK-UHFFFAOYSA-N 258.310 1.655 30 40 CDEB CC(C)CCN1C(=O)/C(=N/NC(N)=S)c2ccccc21 100873016 ISEXFWAPQUKQNX-FOWTUZBSSA-N 290.392 1.617 30 40 CDEB C=CCn1c(N)nnc1SCC(=O)C(C)(C)C 32779009 ZJVJCZGKEVTXGV-UHFFFAOYSA-N 254.359 1.754 30 40 CDEB O=C1C=C(N2CCCCC2)C(=O)C=C1N1CCCCC1 1664786 WFIDDRHNWGUXPL-UHFFFAOYSA-N 274.364 1.878 30 40 CDEB C[C@H](/C(O)=N/c1ncn[nH]1)N1C(=O)c2ccccc2C1=O 95351609 BEDHHDKGDKBAGP-SSDOTTSWSA-N 285.263 1.077 30 40 CDEB COC(=O)Nc1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C 1425321 YMICVJWGQZVLDM-UHFFFAOYSA-N 298.302 1.899 30 40 CDEB COC(=O)c1sc(NC(=S)NC(C)=O)c(C#N)c1C 21596508 OAMDKEQWOOPDDS-UHFFFAOYSA-N 297.361 1.548 30 40 CDEB Cc1nn(Cc2cn3ccccc3c2C#N)c(N)c1C#N 89520861 VNQXMFASJJBQMJ-UHFFFAOYSA-N 276.303 1.818 30 40 CDEB CCn1cc(S(=O)(=O)/N=C(\O)c2cccs2)nc1C 95455858 QEXVDGXKBMOVTO-UHFFFAOYSA-N 299.377 1.966 30 40 CDEB Cc1cc(C)nc(/N=C(N)\N=c2\cccc(C)[nH]2)n1 6547452 ADQADKLDTFTXJP-UHFFFAOYSA-N 256.313 1.277 30 40 CDEB CC/C(=N\NC(N)=S)c1ccc(OC)c(OC)c1 4844107 MYFFWICXRFLUJB-NTEUORMPSA-N 267.354 1.651 30 40 CDEB C/C(=N\OCC(=O)N(C)c1ccccc1)c1cnn(C)c1 96313937 JRAQDZFMEDZHHO-SFQUDFHCSA-N 286.335 1.824 30 40 CDEB CC(=O)[C@]1(C)N(O)[C@H](C)C(c2cccs2)=[N+]1[O-] 7787392 AYARGMIJERENOD-RDDDGLTNSA-N 254.311 1.446 30 40 CDEB N#Cc1cc(F)ccc1CN1CCCS(=O)(=O)CC1 71897346 NBWNURHHPYQTDX-UHFFFAOYSA-N 282.340 1.318 30 40 CDEB CN(C)c1ccc(C#N)c(NS(=O)(=O)c2cnc[nH]2)c1 89323052 CJUMHEGSAUVDHQ-UHFFFAOYSA-N 291.336 1.148 30 40 CDEB C#CCNC(=O)NCc1ccc(OC(F)F)cc1 32862878 NNWQEBAUMADUHK-UHFFFAOYSA-N 254.236 1.720 30 40 CDEB COc1cc2c3c(c1)/C(=N\NC(N)=S)CCN3CCC2 33878677 SRUGIFQLVCSSQO-VBKFSLOCSA-N 290.392 1.389 30 40 CDEB C=CCc1ccccc1OCc1ncc(C(=O)O)c(=O)[nH]1 217382175 PPEPOPRKIHPENW-UHFFFAOYSA-N 286.287 1.776 30 40 CDEB CN1CCN(c2nsc(-c3cccnc3)c2C#N)CC1 46087958 RPZOKRUPUXPVOK-UHFFFAOYSA-N 285.376 1.829 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)C=O 225635762 IAEBYKKIMNFTHD-MGPQQGTHSA-N 293.344 1.305 30 40 CDEB N#Cc1nccnc1NC[C@H](CO)Cc1ccccn1 96455824 NRMLEJQGEWWZHP-LLVKDONJSA-N 269.308 1.006 30 40 CDEB C=CCN1CCC2(CCN(Cc3cnn(C)c3)CC2)C1=O 96157782 JHMNNBBYQYVWFB-UHFFFAOYSA-N 288.395 1.421 30 40 CDEB C#CCNC(=O)CN(CC)Cc1cccc([N+](=O)[O-])c1 30967518 FOSVJJSXYIXEQC-UHFFFAOYSA-N 275.308 1.166 30 40 CDEB N#Cc1cccc(C(=O)N2CCN(CC(F)(F)F)CC2)c1 40480235 ITYYELYIQCOOCY-UHFFFAOYSA-N 297.280 1.878 30 40 CDEB CC1([C@@H]2CCCN(c3nccnc3C#N)C2)OCCO1 97086189 JNAACJJHEVYJPU-LLVKDONJSA-N 274.324 1.328 30 40 CDEB COc1ccc(/C=N\N2C(=O)CSC2=S)cc1OC 16925849 CETTXCQEFZIYSV-MLPAPPSSSA-N 296.373 1.898 30 40 CDEB COc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C=O 206108460 VCTWHZGTMZWKNV-UHFFFAOYSA-N 263.102 1.202 30 40 CDEB C=CCOc1ccccc1/C=N/NC1=NC(=O)CS1 4350006 SMDOVBRKLCRAJY-RIYZIHGNSA-N 275.333 1.804 30 40 CDEB Cc1ccc(OC[C@@H]2CCN(c3ccc(C#N)nc3)C2)nn1 1888844242 JCQTVXJIGKWUKZ-CYBMUJFWSA-N 295.346 1.957 30 40 CDEB N#CCCNC(=O)CSc1nccc(C(F)(F)F)n1 40047198 YNKPPVWDKWNNAO-UHFFFAOYSA-N 290.270 1.617 30 40 CDEB CCOC(=O)[C@H]1C(=O)O[C@]2(CCOC(C)(C)C2)[C@H]1C#N 365716 LHLUYJVQNYEOKY-BHDSKKPTSA-N 281.308 1.190 30 40 CDEB Cc1ccccc1NC(=O)CSc1ncc(C#N)c(N)n1 420552 BTDQCLOPHXEXNF-UHFFFAOYSA-N 299.359 1.970 30 40 CDEB COc1ccc(/C=N/NC2=NC(=O)[C@@H](C)S2)cc1OC 12559966 DNGICLDNUWELDA-WPIAHNSYSA-N 293.348 1.645 30 40 CDEB COC[C@H](C)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 12581691 VSPXNHUSLHMCDY-VIFPVBQESA-N 286.335 1.110 30 40 CDEB N#Cc1ccc(OC[C@@H](O)CN2CCSCC2)cc1 34490490 FMKNICJNXMDVII-ZDUSSCGKSA-N 278.377 1.347 30 40 CDEB N#Cc1ccc(OCCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 103061717 JQIURKKNTWIJLR-HUUCEWRRSA-N 296.326 1.888 30 40 CDEB O=C(NCCCn1ccnc1)/C(=N\O)c1ccccc1 2248022 ZOJLADAFKNWIDT-LGMDPLHJSA-N 272.308 1.268 30 40 CDEB CO[C@@H](C)c1noc(Cn2ccc(C)c(C#N)c2=O)n1 97114956 KRKXGXXGNICPNK-VIFPVBQESA-N 274.280 1.167 30 40 CDEB COc1cc(/C=N/Nc2ocnc2C#N)ccc1O 26771332 UPCZNKOQSRNVRD-GIDUJCDVSA-N 258.237 1.706 30 40 CDEB N#CCOC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 11010943 IWIGCPCLSKPMFJ-GFCCVEGCSA-N 287.319 1.997 30 40 CDEB O=[N+]([O-])c1ccc(N/N=C/[C@H]2C=C(CO)OC=C2O)nc1 100525835 HPLJDMPYMGWYQM-AWPGEDEESA-N 292.251 1.310 30 40 CDEB Cc1ccc(Cl)cc1NC(=O)C[N+]12CCN(CC1)CC2 2663224 FRVBXEQPSKOJOA-UHFFFAOYSA-O 294.806 1.733 30 40 CDEB CCC/C(O)=N/S(=O)(=O)c1c(C)nn(C)c1C 48518409 UWFFAUWJOIYJSE-UHFFFAOYSA-N 259.331 1.482 30 40 CDEB Cc1cc(CNc2ncnc3c2cnn3CCC#N)on1 97200376 GADNPBINGSZDKY-UHFFFAOYSA-N 283.295 1.649 30 40 CDEB N#Cc1cccnc1N1CCN(c2ccc(O)cc2)CC1 19797691 AOFVAVNGQOZPNX-UHFFFAOYSA-N 280.331 1.985 30 40 CDEB C#CCOc1cc(F)ccc1NC(=O)N[C@@H](C)[C@@H](C)CO 96435292 MGZGDAONQVCAPN-QWRGUYRKSA-N 294.326 1.976 30 40 CDEB Cc1ccc([C@H]2CSCCN2CC(=O)NCC#N)cc1 96407680 YSQNKQMXQCVXRD-CQSZACIVSA-N 289.404 1.725 30 40 CDEB N#Cc1cccc(C(=O)OCC(=O)NC[C@H]2CCCO2)c1 7395804 IDLGHDBXRMWKNB-CYBMUJFWSA-N 288.303 1.010 30 40 CDEB C[C@@H]1CN(C2CCN(c3cnccc3C#N)CC2)CCO1 91453635 PATUUYQDACYMPN-CYBMUJFWSA-N 286.379 1.643 30 40 CDEB C#CC[C@@H](N[C@@H](C)Cc1ccccc1SC)C(N)=O 95940877 FUSBVBLBDAJQFU-WCQYABFASA-N 276.405 1.806 30 40 CDEB CC(=O)Nc1cccc(C#CCN2CCOCC2)c1 20247014 AXGFOPLBZVUWIV-UHFFFAOYSA-N 258.321 1.329 30 40 CDEB COc1ccc(C2(C=O)CCOCC2)cc1OC 34305136 MQOYMFCBJJQJIG-UHFFFAOYSA-N 250.294 1.951 30 40 CDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCC 217708461 UEJJVCNUJOMJIX-UHFFFAOYSA-N 284.337 1.281 30 40 CDEB COC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)c1ccc(C#N)cc1 189906067 SAGWNJOQZIYNCZ-ILXRZTDVSA-N 298.342 1.972 30 40 CDEB C=CCN(C)C(=O)N[C@H](Cn1cncn1)c1ccccc1 195571309 ZQESYJMUCLNKLG-CQSZACIVSA-N 285.351 1.847 30 40 CDEB CN(C)/C=N/C1=[N+](CC(=O)c2ccccc2)CCC1 226822767 QOVJZDISDWWESN-UHFFFAOYSA-N 258.345 1.664 30 40 CDEB N#Cc1ncn(Cc2cc(-c3ccco3)on2)c1C#N 97379941 NJRVOUNSHFEJPM-UHFFFAOYSA-N 265.232 1.923 30 40 CDEB CN(Cc1cc(F)ccc1C#N)C1(C(N)=O)CCCC1 93214161 ZOBCRYCQCVDWBP-UHFFFAOYSA-N 275.327 1.927 30 40 CDEB C[C@H]1CN(c2ncnc3c2cnn3CCC#N)C[C@H](C)O1 97200196 FSYPFWLWQVBCDN-QWRGUYRKSA-N 286.339 1.354 30 40 CDEB CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H](C#N)CCC#N 32514589 JBHYZZHRGSAUEH-GFCCVEGCSA-N 295.346 1.798 30 40 CDEB C[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccccc1 21913994 VOBJXPPOIOFWSE-JTQLQIEISA-N 255.281 1.027 30 40 CDEB COCCCNC(=O)[C@H](C#N)C(=O)c1ccc(C)cc1 103502856 HCEBMQGASCBYDW-CYBMUJFWSA-N 274.320 1.470 30 40 CDEB Cc1cnn(C[C@@H]2CN(c3ncccc3C#N)CCO2)c1 71186496 DOMRHVGSSBSLND-AWEZNQCLSA-N 283.335 1.364 30 40 CDEB C[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 12402546 IUJJKQHHRIGGGK-KFZJALRRSA-N 294.310 1.781 30 40 CDEB CCO[C@H]1N(C)C(=O)C(C#N)=NN1c1ccccc1 1408842 FQMMUWAIBIODTQ-ZDUSSCGKSA-N 258.281 1.165 30 40 CDEB CCCN(CC#N)Cc1cc(=O)n2cc(C)ccc2n1 58294600 RDAXODKQMYWCRZ-UHFFFAOYSA-N 270.336 1.739 30 40 CDEB C=CCNC(=O)[C@@H](C)Cn1cc(Br)cn1 28233465 FEBQHUMTEBVLFY-QMMMGPOBSA-N 272.146 1.584 30 40 CDEB C=C(C)CN(CC)C(=O)C(=O)c1c(C)nn(C)c1C 69347637 XCBQRPANCNGHEX-UHFFFAOYSA-N 263.341 1.644 30 40 CDEB C/N=C(/NCCOC)NCCc1ccc(OC)cc1OC 69703796 SFCKVAYJTIMINM-UHFFFAOYSA-N 295.383 1.058 30 40 CDEB Cc1cccc(NC(=O)CN(C)c2ncccc2C#N)n1 95972074 CCFUJJUKAMVMSV-UHFFFAOYSA-N 281.319 1.732 30 40 CDEB COCCCCN/C(=N\C1CCOCC1)NC1CC1 95962626 WZQVSOSXDHRBTJ-UHFFFAOYSA-N 269.389 1.290 30 40 CDEB N#CCCN(C(=O)NCCc1ccccn1)C1CC1 76094075 WUOZZPODDGKSKR-UHFFFAOYSA-N 258.325 1.712 30 40 CDEB C[C@H]1CN=C(N2CCN(c3ncccc3C#N)CC2)S1 75147062 MXXCYWPCYQKMPI-NSHDSACASA-N 287.392 1.567 30 40 CDEB C=CCOc1ccc(CNCCNC[C@@H](C)O)cc1 22075911 JNBBKDVMWYKQLS-CYBMUJFWSA-N 264.369 1.311 30 40 CDEB C=CCNC(=O)CSCC(=O)Nc1ccccc1 31867378 XHEROXQLXMDEEL-UHFFFAOYSA-N 264.350 1.661 30 40 CDEB N#Cc1c(NCCCO)nc2c(c1C#N)CCCC2 35323814 FPVABYIRCRPOAH-UHFFFAOYSA-N 256.309 1.498 30 40 CDEB CC1CCN(C(=O)[C@@H](C#N)c2cc(Cl)ncn2)CC1 225828873 KJXAUBPQUSDSCZ-JTQLQIEISA-N 278.743 1.996 30 40 CDEB Cc1c(N)cc(C#N)n1CC(=O)N1CCC[C@H](C)C1 225858419 NHUXQHYFBRNZKP-JTQLQIEISA-N 260.341 1.509 30 40 CDEB CN(C)c1cc(NN=Cc2ccco2)nc(N(C)C)n1 252394258 CNYBDQYBKLTMQK-UHFFFAOYSA-N 274.328 1.648 30 40 CDEB CCOC(=O)c1c2nc(N)c(C#N)c(N)c2c2ccccn12 257173785 WZJCFEUPPYDUFY-UHFFFAOYSA-N 295.302 1.700 30 40 CDEB Cc1ccc(C)c(-n2nc(C#N)c(N3CCOCC3)n2)c1 256048461 TWLLTARDRKXVKC-UHFFFAOYSA-N 283.335 1.592 30 40 CDEB N#Cc1cccc(CC(=O)N[C@@H]2CCO[C@H]2c2cc[nH]n2)c1 585123977 WGICQDDDBAIXJY-CZUORRHYSA-N 296.330 1.470 30 40 CDEB C=CCN/C(=N/C)N1CCN(c2ccccc2O)CC1 73352582 SFSRQZBZVQSOCH-UHFFFAOYSA-N 274.368 1.276 30 40 CDEB C[C@@H]1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)C[C@@H]1O 97145450 RZSJEBRTJQXGNL-RNCFNFMXSA-N 261.281 1.674 30 40 CDEB CCOC(=O)[C@H](Cc1ccc(OC)c(C#N)c1)NC(C)=O 5833051 DCDILFIAECFHFW-ZDUSSCGKSA-N 290.319 1.177 30 40 CDEB C=C(C)[C@@H]1C[C@H](O)C(=C)[C@H](O)CCC(=C)[C@H](O)C1 5158416 QVMGKSVFLSTTEO-YJNKXOJESA-N 252.354 1.948 30 40 CDEB biogenic,in-vitro C=CCCC(=O)N1CCC[C@@H](Oc2ncc(F)cn2)C1 575605243 OUXUURVKWPSDBG-GFCCVEGCSA-N 279.315 1.952 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1ccc(Br)o1 100871196 GERCZGSGIYOOOI-RXMQYKEDSA-N 271.070 1.111 30 40 CDEB COc1cc(C[C@@H](O)CC#N)c(OC)c2c1OCO2 15081387 ZLRZVVQFYFJUNH-VIFPVBQESA-N 265.265 1.250 30 40 CDEB C=CCn1c(SCCC(N)=O)nnc1C1CC1 40465620 VZDVUFIHTFJQBZ-UHFFFAOYSA-N 252.343 1.309 30 40 CDEB N#Cc1c(N)c(C#N)c2[nH]c(=O)c3ccccc3n2c1=S 256627 CUCZLDSANHUNAR-UHFFFAOYSA-N 293.311 1.836 30 40 CDEB C=CCN(CC=C)CC(=O)Nc1cccc2nonc12 32578572 QNAUREIQVWATCG-UHFFFAOYSA-N 272.308 1.835 30 40 CDEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H](C)Oc1cccc(C#N)c1 103789580 OXBKKRWQOYPBER-BXUZGUMPSA-N 299.330 1.559 30 40 CDEB Cc1ccc2c(c1)C(=O)N(CCC(=O)O[C@H](C)C#N)C2=O 25085061 AVAPFUROUBVOAM-SNVBAGLBSA-N 286.287 1.436 30 40 CDEB C#CCNC(=O)N1CCCN(Cc2ccccc2)CC1 79264616 XTLOHUDWEANIPW-UHFFFAOYSA-N 271.364 1.537 30 40 CDEB CCCN/C(N)=N/CCCN(C)CC(F)(F)F 72272500 PLMFMWWLVHDVOV-UHFFFAOYSA-N 254.300 1.185 30 40 CDEB C=CCn1ccnc1[C@](O)(C(=C)C(=O)OC)C(F)(F)F 12628500 UKYXNPVIIPNXHK-LLVKDONJSA-N 290.241 1.548 30 40 CDEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(O)cc1 13123983 VUBWFOGYJZIMFA-ZDUSSCGKSA-N 270.292 1.862 30 40 CDEB C#CCN(Cc1ccc(Cl)nc1)[C@H]1CCS(=O)(=O)C1 72609585 NSQBTAZZFXNIJI-LBPRGKRZSA-N 298.795 1.357 30 40 CDEB Oc1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)c(O)c1 6685418 MGNXEXOTGFOUJW-LBMJDHPKSA-N 295.364 1.075 30 40 CDEB C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C/c1ccccc1C#N 71823449 ONDUWICZUDQBPB-FPPHFASXSA-N 297.358 1.684 30 40 CDEB C=CC/N=C(/N[C@H]1C[C@@H]1C)N1CCC(C(=O)OCC)CC1 73109447 DPOJCLLLPJUFJK-JSGCOSHPSA-N 293.411 1.802 30 40 CDEB N#Cc1ccccc1CN1CCC2(CC1)OCCO2 85273774 DWLYVZKHLHFPBS-UHFFFAOYSA-N 258.321 1.897 30 40 CDEB Cc1ccc(S(=O)(=O)N(C)CC#N)c([N+](=O)[O-])c1 95939297 OLQDHGZLUVPUCS-UHFFFAOYSA-N 269.282 1.047 30 40 CDEB CC(C)N(CCC#N)CN1C(=O)c2ccccc2C1=O 20230647 WOZDONBRPHMDGZ-UHFFFAOYSA-N 271.320 1.864 30 40 CDEB C#CCNC(=O)c1cn(CC)c2nc(C)ccc2c1=O 1149699360 IZENKPZSVLKDMS-UHFFFAOYSA-N 269.304 1.088 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)C=O 218419802 GVRNVDHOBMXLIR-SRVKXCTJSA-N 283.736 1.559 30 40 CDEB COc1cc([C@H](C#N)N2CCOCC2)cc(Cl)c1O 41194185 QPRMYSSXQHTEBU-NSHDSACASA-N 282.727 1.951 30 40 CDEB C=C(C)CNC(=O)[C@@H]1CC(c2cccc(OC)c2)=NO1 194619094 WSDLHQDLOMZJCM-AWEZNQCLSA-N 274.320 1.881 30 40 CDEB C=CCNC(=O)[C@H]1CCC[C@@H]1NC(=O)OC(C)(C)C 96416862 VHJYZUKDQLPCJA-QWRGUYRKSA-N 268.357 1.982 30 40 CDEB CC[C@H](/C(=N/O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O 96524558 ORAJDSNOOWVCOK-PJSNMCHCSA-N 286.309 1.596 30 40 CDEB COc1cccc(C#CCOC(=O)c2ccc(C)[nH]c2=O)c1 75094077 PAYKVESMMCNZRZ-UHFFFAOYSA-N 297.310 1.900 30 40 CDEB CN(CCC#N)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 57814271 NTBXRAIHJUROOZ-LLVKDONJSA-N 263.341 1.150 30 40 CDEB Nc1ccc[n+](CC(=O)N2CCc3ccccc32)c1 20096221 VUUOACRYEZYYGR-UHFFFAOYSA-N 254.313 1.146 30 40 CDEB C=CCN1CCC[C@@]12CCCN(C(=O)[C@H]1CCOC1)C2 1565553686 BUENHPBBHOPZPK-GOEBONIOSA-N 278.396 1.666 30 40 CDEB N#Cc1nc(-c2ccccc2)oc1N1CCC(C(N)=O)CC1 4980066 LGCPJHSEYFLSFO-UHFFFAOYSA-N 296.330 1.915 30 40 CDEB N#Cc1ccc(CCC(=O)N2CC[C@H](n3ccnn3)C2)cc1 206929299 YMILOPDAAFWKMZ-HNNXBMFYSA-N 295.346 1.556 30 40 CDEB O=C(NOC(=O)c1ccccc1Cl)c1csnn1 1387636 QFSGAQJHOJXGFA-UHFFFAOYSA-N 283.696 1.693 30 40 CDEB O=C1[C@H]2C/C(=N\O)CC[C@H]2C(=O)N1C1CCCCC1 100699880 BCRFUBDKKLLIST-OGJMLENDSA-N 264.325 1.934 30 40 CDEB Cc1ccc(S(=O)(=O)/N=C2\NC[C@H](C)O2)cc1 6352389 QJUPGKZMNGQWQE-VIFPVBQESA-N 254.311 1.048 30 40 CDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@H](C)C(N)=O 7672363 JYAIMEFEHIQOIJ-SECBINFHSA-N 287.275 1.281 30 40 CDEB C=CCN/C(S)=N/N=C/c1ccc([N+](=O)[O-])cc1 7994945 JWCMQIQXCQRLAB-MDWZMJQESA-N 264.310 1.990 30 40 CDEB C[C@@H]1Oc2c(C(=O)N3CCOC[C@@H]3C#N)cccc2[C@H]1C 95410631 XNCYWSYLHKVDJN-SRVKXCTJSA-N 286.331 1.936 30 40 CDEB CC(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1 70774472 OGAOJIPNLNFQBK-GFCCVEGCSA-N 275.333 1.418 30 40 CDEB CC[C@@H](OC1CCCCC1)C(=O)N1CCOC[C@H]1C#N 95415293 NWDJELCPRGEGSE-TZMCWYRMSA-N 280.368 1.865 30 40 CDEB CN1CCN(C2CCN(c3ccc(C#N)cn3)CC2)C1=O 72276408 PKLQDXIXIHIRKS-UHFFFAOYSA-N 285.351 1.289 30 40 CDEB C=C(C)[C@@]1(O)C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C 39559999 SFNQVDIXXKZSCB-BTQDYEIMSA-N 250.338 1.990 30 40 CDEB biogenic,in-vitro C[C@@H](NCC#N)c1ccc(S(C)(=O)=O)c(F)c1 96491977 RNZJLZMEYLTIPL-MRVPVSSYSA-N 256.302 1.403 30 40 CDEB C=CCN(CC=C)S(=O)(=O)N1CCC[C@H](C)C1 40071720 MYDFTVZVSUJHKA-LBPRGKRZSA-N 258.387 1.637 30 40 CDEB CC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C 206108038 ASIHRXKTHYEHLY-UHFFFAOYSA-N 276.145 1.648 30 40 CDEB CNC(=O)O/N=C/c1cccc(/C=N/OC(=O)NC)c1 1623437 KIOYWXUNHNOSNB-BGPOSVGRSA-N 278.268 1.066 30 40 CDEB C=C(C)C#C[C@@](O)(C(=O)OC1CCN(C)CC1)C(C)C 1641813 CFZMIFMEOHIJET-INIZCTEOSA-N 279.380 1.590 30 40 CDEB C=CCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)C1CC(C)C1 1565551101 JJMCMKRQZMZANG-TUUUFIMRSA-N 262.353 1.420 30 40 CDEB CN(C(=O)Cn1cnc(C#N)n1)[C@@H]1CCCc2ccccc21 21914689 OEKFACJVZYWGFR-CQSZACIVSA-N 295.346 1.686 30 40 CDEB N#Cc1ccccc1OCC(=O)NCCCOCC1CC1 24478714 UROFBMMJXNAFDD-UHFFFAOYSA-N 288.347 1.870 30 40 CDEB C=CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 4498342 LIDRLXKWMJTFDX-UHFFFAOYSA-N 271.320 1.129 30 40 CDEB biogenic,in-vitro CCN1CCCN([C@H](C)C(=O)N[C@](C)(C#N)C(C)C)CC1 107500981 MJJQIQPOGAUKIT-GDBMZVCRSA-N 294.443 1.457 30 40 CDEB CC[C@H](C#N)NC(=O)CNC(=O)c1cc(C)cc(C)c1 97163085 WMDLCHBJQULKQA-CYBMUJFWSA-N 273.336 1.452 30 40 CDEB C[C@H]1CCCC[C@@H]1OCCn1cc(C#N)c(O)nc1=O 48229559 XTVGYFWMWIGBQH-JQWIXIFHSA-N 277.324 1.416 30 40 CDEB CCO/C(O)=C1/C(=O)c2cccc3c2N(CC3)C1=O 104018087 NKCHAJJACWRTFE-UVTDQMKNSA-N 259.261 1.578 30 40 CDEB CCOC(=O)CCCNC(=O)COc1ccccc1C#N 3445250 DUNVPXDCWJZCIZ-UHFFFAOYSA-N 290.319 1.397 30 40 CDEB C=CCNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1 5163103 XZVDIPCOZZMOCO-UHFFFAOYSA-N 278.316 1.555 30 40 CDEB CC(=O)C1=C(O)C(=O)N(C[C@@H](C)N)[C@@H]1c1ccccc1 19923432 IFQOYLLBCKHCKX-NOZJJQNGSA-N 274.320 1.318 30 40 CDEB C[C@H](C#N)NS(=O)(=O)c1cccc(Cl)c1F 95439266 RUEWNSUFHOFLDQ-ZCFIWIBFSA-N 262.693 1.669 30 40 CDEB N#Cc1ccc(NC(=O)COc2ccccc2C(N)=O)cc1 8935322 OWDVRLHXJMBOLM-UHFFFAOYSA-N 295.298 1.675 30 40 CDEB N#CC1(C(=O)NCc2ccc(C(=O)O)o2)CCCC1 97036076 WIPVYILKELYAKQ-UHFFFAOYSA-N 262.265 1.678 30 40 CDEB N#CC1(C(=O)N2CCC[C@H](c3ccn[nH]3)C2)CCC1 72290166 WWAITACMARCOQX-NSHDSACASA-N 258.325 1.810 30 40 CDEB C[C@@](C#N)(CCCO)N=N[C@](C)(C#N)CCCO 95845647 IWTIJBANDVIHPX-RYUDHWBXSA-N 252.318 1.548 30 40 CDEB CC(C)C[C@@H](CN=C(N(C)C)N(C)C)N1CCOCC1 225545912 DMXXKJCNPWALQA-AWEZNQCLSA-N 284.448 1.213 30 40 CDEB CC[C@@H](/C(=N/O)c1cccc(C)c1)S(C)(=O)=O 96524579 QIOIHUPYYIHWAC-UMAGAQSHSA-N 255.339 1.997 30 40 CDEB CC[C@H](OC1CCCC1)C(=O)/N=C1/NCCS1 78674694 DMTNXDCMTJXPTB-JTQLQIEISA-N 256.371 1.943 30 40 CDEB CCCN/C(=N/C)NCCCS(=O)(=O)c1ccccc1 95397053 BXMCCURTXDGJSK-UHFFFAOYSA-N 297.424 1.425 30 40 CDEB COc1cc(B2OC(C)(C)C(C)(C)O2)cc2n[nH]cc12 585670937 VLGKQHUYWXLZGJ-UHFFFAOYSA-N 274.129 1.871 30 40 CDEB N/C(=N\OC(=O)COc1ccccc1)c1ccccc1 16450734 MZWVJPWXNZFGFM-UHFFFAOYSA-N 270.288 1.929 30 40 CDEB COc1cc(/C=N/n2cnnc2)ccc1OC(C)=O 63132 FNXWOFPNKBCHHD-GIDUJCDVSA-N 260.253 1.094 30 40 CDEB CC(=O)C1=C(O)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 269070 IOSWVHDCHIENFW-JTQLQIEISA-N 262.221 1.167 30 40 CDEB N#CC1(C(=O)N2CCC[C@@H](C(N)=O)C2)CCCCC1 44426525 RRVQMWVXWVYCQR-LLVKDONJSA-N 263.341 1.184 30 40 CDEB Cc1cc(C)cc(Oc2cncc(/C(N)=N/O)n2)c1 44548288 XAAWNEWMRFEVBE-UHFFFAOYSA-N 258.281 1.980 30 40 CDEB CCN(CC)c1ccc(/C=N/Nc2nc(=O)cn[nH]2)cc1 3901918 PGZIMDCPRCSFFY-OQLLNIDSSA-N 286.339 1.457 30 40 CDEB CCNC(=O)/N=C(\N)Nc1nc2ccccc2s1 6205664 FGFCAWNEUBCGAD-UHFFFAOYSA-N 263.326 1.752 30 40 CDEB Cn1c2ccccc2c2ncn(CCS)c(=O)c21 5341811 FSVCBYIZYJZDEI-UHFFFAOYSA-N 259.334 1.818 30 40 CDEB COCCN(CCOC)c1snc(Cl)c1C#N 68621640 ZQNUCLKYBAEQEP-UHFFFAOYSA-N 275.761 1.767 30 40 CDEB C=CCNC(=O)c1nn(-c2ccccc2F)c(C)cc1=O 7949460 XBYUNAXQKLPOOR-UHFFFAOYSA-N 287.294 1.596 30 40 CDEB CO/N=C/c1ccc(C(=O)N[C@H](CO)CCSC)cc1 95975712 TVLGNJQQCQQQFG-NCPSJORJSA-N 296.392 1.511 30 40 CDEB N#Cc1nc(N)n(CCN2CCCc3ccccc32)c1C#N 95990816 NMOLZWWSOBLMAH-UHFFFAOYSA-N 292.346 1.661 30 40 CDEB Cc1noc(C2CCN(c3oc(C)nc3C#N)CC2)n1 35671056 JFTVKBCNLSNXIP-UHFFFAOYSA-N 273.296 1.930 30 40 CDEB C=CCNC(=O)c1cn(-c2ccc(OC)cc2)cn1 226753580 UKCKOHHZDSDUCD-UHFFFAOYSA-N 257.293 1.797 30 40 CDEB C/N=C(/NCC1=COCCO1)NCc1cccc(Cl)c1 97212805 KWPVYXGOBGUXTF-UHFFFAOYSA-N 295.770 1.893 30 40 CDEB C=CCNc1nn(-c2ccc(OC)cc2)nc1C#N 256046678 HMUOVKJKCMVRLS-UHFFFAOYSA-N 255.281 1.745 30 40 CDEB N#Cc1ccc(N2CCC[C@H](NC(=O)C3CC3)C2)nc1 1058098254 LXCGFICJLVDHRW-ZDUSSCGKSA-N 270.336 1.448 30 40 CDEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccccc2F)S1 18255074 QBTWANXVVFDKRJ-POHAHGRESA-N 264.281 1.932 30 40 CDEB O=C(Cc1ccccc1[N+](=O)[O-])/N=C1/NCCS1 5868048 FPNGEFVEXYTTPA-UHFFFAOYSA-N 265.294 1.356 30 40 CDEB CC(C)N1CNC(=Nc2nc3ccccc3o2)NC1 16974993 LPQPWRIVTYTTMA-UHFFFAOYSA-N 259.313 1.634 30 40 CDEB Cc1ncnc(N2CCN(c3ccc(C#N)nc3)CC2)c1C 882318958 WAHXXZJZCRVOKC-UHFFFAOYSA-N 294.362 1.687 30 40 CDEB N#CCN1CCN(CCOc2ccccc2C#N)CC1 104090632 NNGFCDZBRZTSMF-UHFFFAOYSA-N 270.336 1.078 30 40 CDEB N#C[C@@H]1COCCN1C(=O)c1cnn(Cc2ccccc2)c1 78997419 FFHMOOBPJSDRRW-OAHLLOKOSA-N 296.330 1.296 30 40 CDEB N#Cc1cccc(NCC(=O)NCc2ccco2)c1 24218054 DKLBGUUWQUFPQQ-UHFFFAOYSA-N 255.277 1.880 30 40 CDEB CCC/C(=N\OCC)[C@H]1C(=O)CC[C@H](C(=O)OC)C1=O 103542065 UJBBPEOBBWTTJS-RMSOYREHSA-N 283.324 1.516 30 40 CDEB CCOC(=O)[C@@H]1CCCN(CCC(=O)N(C)CCC#N)C1 34674302 FKCCHSHIBKTYML-CYBMUJFWSA-N 295.383 1.024 30 40 CDEB CCCN(CC#N)CC(=O)Nc1cc(C(C)C)no1 58341441 UAIMCGMLRKVHPZ-UHFFFAOYSA-N 264.329 1.972 30 40 CDEB CCC/C(Cl)=N/OC(=O)NN1CCN(C)CC1 102130846 DEJFJMBJSHIMFJ-LCYFTJDESA-N 262.741 1.227 30 40 CDEB N#Cc1ccccc1OCC(=O)NC1=NCCS1 3559508 YQSYHKSIKUGENM-UHFFFAOYSA-N 261.306 1.156 30 40 CDEB O=S(=O)(c1cccs1)N1CCC(=NO)CC1 9256935 XTAVJDVBPPWLHM-UHFFFAOYSA-N 260.340 1.363 30 40 CDEB N#Cc1ccccc1S(=O)(=O)NCc1ccccn1 7059600 SFFPAQOYHITMCD-UHFFFAOYSA-N 273.317 1.432 30 40 CDEB C=CCNC(=S)N/N=C\c1ccc(C(=O)OC)cc1 16194171 PZQGIVGZIFGGQX-DHDCSXOGSA-N 277.349 1.457 30 40 CDEB CC(C)Cn1c(S[C@H](C)C#N)nnc1N1CCOCC1 8185708 KIUIXGXKYSQIIE-LLVKDONJSA-N 295.412 1.775 30 40 CDEB Cc1ccc(N(CCC#N)C(=O)[C@@H]2COCCO2)cc1C 79000254 ZOPDZYWLUWTBTG-HNNXBMFYSA-N 288.347 1.966 30 40 CDEB C=CCNC(=O)c1cc(C)nc(N2CCCCC2)n1 72239846 PZBHSGLKJLCRDV-UHFFFAOYSA-N 260.341 1.691 30 40 CDEB O=C(/C=C/c1ccccc1)NCC#CCN1CCOCC1 75164848 ZXXRNZHLXFMXIZ-CMDGGOBGSA-N 284.359 1.152 30 40 CDEB C[C@H](C#N)NS(=O)(=O)c1ccc2c(c1)N(C)CCC2 95439276 SJIYYXGEOYSXMS-SNVBAGLBSA-N 279.365 1.259 30 40 CDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1ccnn1C 97020115 PCSMOBJSZKQMRK-GFCCVEGCSA-N 263.341 1.311 30 40 CDEB CCOC(=O)c1[nH]c2ccccc2c1/C=N/NC(N)=S 5575608 XDJTXEWKKUKZGW-VIZOYTHASA-N 290.348 1.512 30 40 CDEB Cc1nnc(NCCc2nnc3ccccn23)c(C#N)c1C 24054655 LLMBXVFHZHZAGR-UHFFFAOYSA-N 293.334 1.662 30 40 CDEB N#Cc1ccc(OCCCN2CCC(O)CC2)cc1 34674193 ONPLXLKUAFXRGJ-UHFFFAOYSA-N 260.337 1.784 30 40 CDEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2CN)cc1 89107800 SNOISXPAVHYUOW-GXTWGEPZSA-N 293.392 1.354 30 40 CDEB CNC(=O)[C@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1 40555146 XLHSYKMESBCCSQ-OAHLLOKOSA-N 293.326 1.775 30 40 CDEB Cc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)o1 297813 RDLCSBAREOBJDI-RIYZIHGNSA-N 264.306 1.986 30 40 CDEB CC(=O)c1ccc(NC(=O)[C@H](C)[N+]2(C)CCOCC2)cc1 3123551 XKPGXAOVPSSNCW-LBPRGKRZSA-O 291.371 1.693 30 40 CDEB C=CCNC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 26518093 OFFFMWTZDNLXDA-SNVBAGLBSA-N 282.365 1.636 30 40 CDEB N#Cc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1 3287801 MQCOYCVENGZMEK-UHFFFAOYSA-N 259.294 1.234 30 40 CDEB Cc1c(C(=O)OCC2(C#N)CCOCC2)cnn1C 96500263 LBSSMTNCVNLGNQ-UHFFFAOYSA-N 263.297 1.206 30 40 CDEB CC(C)[C@H](NC(=O)c1ccco1)C(=O)N(C)C[C@@H](C)C#N 58268306 IPWPKXKYKNPBMO-AAEUAGOBSA-N 291.351 1.652 30 40 CDEB N#Cc1cnc2ccccc2c1N1CCC(C(N)=O)CC1 36913194 LYRSXIJWFBGMFL-UHFFFAOYSA-N 280.331 1.808 30 40 CDEB CCN1C(C(C)=O)=C(O)c2ccccc2S1(=O)=O 38790241 LRHMRKQEBZKXKQ-UHFFFAOYSA-N 267.306 1.526 30 40 CDEB O=C1Cc2cc(C(=O)C[n+]3ccccc3)ccc2N1 96319609 BEEBFRKSRLBWQS-UHFFFAOYSA-O 253.281 1.352 30 40 CDEB Cc1nnc2n1C[C@H](CNc1ncccc1C#N)CC2 72276439 ZOMSBQBMLDQGBX-NSHDSACASA-N 268.324 1.528 30 40 CDEB CC(=O)[C@H](C)SCC(=O)NC1(C#N)CCCC1 72312915 UKIIHPMANABHTL-JTQLQIEISA-N 254.355 1.650 30 40 CDEB N#C[C@H](c1ccccc1)N1CCN(C[C@@H]2CCOC2)CC1 88523962 PCASYVYUHZTWHC-DOTOQJQBSA-N 285.391 1.905 30 40 CDEB C=CCCS(=O)(=O)N1CCO[C@@H](Cc2ccccc2)C1 95988859 ADRFIKCGEYGHON-HNNXBMFYSA-N 295.404 1.836 30 40 CDEB C#CCN(Cc1cccc(C)n1)Cc1nc(CC)no1 76144216 VSQNNWNBXIMDJW-UHFFFAOYSA-N 270.336 1.971 30 40 CDEB N#Cc1cnc(N[C@H]2CCCN(CCO)C2=O)c(Cl)c1 133178152 SLTPDHMFWHIYDC-NSHDSACASA-N 294.742 1.002 30 40 CDEB 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CDEB Cc1c(N2CCN(C)CC2)cc(C#N)cc1[N+](=O)[O-] 42109302 HQPAQKYZAGXEEX-UHFFFAOYSA-N 260.297 1.527 30 40 CDEB C[C@@H]1CCc2ccccc2N1CC(=O)NCCC#N 12636035 IAKMVGSZKPHDGH-GFCCVEGCSA-N 257.337 1.858 30 40 CDEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100072245 ZHTHMEIOCZWAJK-NUZBWSBOSA-N 264.284 1.870 30 40 CDEB CC[C@@H](C)/N=C(/N)NCc1ccc(OCCOC)nc1 58213962 RIFVDDSQLWKTHC-LLVKDONJSA-N 280.372 1.310 30 40 CDEB C[C@@H]1CN(C(=O)[C@@H](C)Oc2ccccc2C#N)[C@H](C)CO1 45899410 RTUHTTMHLPKQQS-JHJVBQTASA-N 288.347 1.961 30 40 CDEB COc1cc(N)c(Cl)cc1C(=O)O[C@H](C)C#N 29296833 IMXKIIHZRYEYHR-ZCFIWIBFSA-N 254.673 2.000 30 40 CDEB NC(=S)N/N=C\c1ccccc1Br 20164025 IWCKHKPTELYTJL-WZUFQYTHSA-N 258.144 1.616 30 40 CDEB Cc1cc(O)n(CCCOC(C)C)c(=O)c1C#N 21989104 VSQJORHLXHADFP-UHFFFAOYSA-N 250.298 1.549 30 40 CDEB N#CCOc1cccc(NC(=O)CCn2cccn2)c1 49294787 GKSSUFJYJUKGBE-UHFFFAOYSA-N 270.292 1.814 30 40 CDEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1 18255082 GQJWKQIILWYXOF-WZUFQYTHSA-N 290.300 1.522 30 40 CDEB CCCCNC(=O)CSc1nc(N)c(C#N)cc1C#N 18240951 ZRKACWPIUHTZQG-UHFFFAOYSA-N 289.364 1.416 30 40 CDEB N#C[C@@H]1COCCN1C(=O)Cc1cc(F)ccc1F 98016479 PHTUIYQZZFUKLC-LLVKDONJSA-N 266.247 1.258 30 40 CDEB CN(C)c1ccnc(/C(O)=N/c2cnccc2CO)c1 97104097 CWKXYLDRRWBZNS-UHFFFAOYSA-N 272.308 1.671 30 40 CDEB COCCN1CCC(CNC(=O)C(C)(C)C#N)CC1 89620834 BFBSLECBZVHWRZ-UHFFFAOYSA-N 267.373 1.011 30 40 CDEB CC(=O)N1CCC[C@H](OS(=O)(=O)c2ccc(C)cc2)C1 79436876 UASNJLVSKXEKQF-ZDUSSCGKSA-N 297.376 1.711 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(C#N)C=O)cc1 218494566 NEQHQCNJQXPKQZ-RBSFLKMASA-N 291.372 1.858 30 40 CDEB C=CCNc1nnc(S(=O)(=O)Cc2ccccn2)s1 195579506 BBMAVAMPBCAURW-UHFFFAOYSA-N 296.377 1.505 30 40 CDEB CCc1nnc(N(C)CCCNC(C)=O)c(C#N)c1CC 95412057 KFRYQZJQVWBRDS-UHFFFAOYSA-N 289.383 1.435 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)C#N 242547632 KOILCMMVQXPUNI-IJLUTSLNSA-N 284.768 1.462 30 40 CDEB Cc1cc(C)c2ncc(C#N)c(NC[C@@](C)(O)C(=O)O)c2c1 263560783 RHCJPDORXHLLCO-MRXNPFEDSA-N 299.330 1.971 30 40 CDEB COC[C@H](O)CN(C)c1ncc(C#N)cc1Cl 71908223 YWOPVFAOSPWFMD-SECBINFHSA-N 255.705 1.050 30 40 CDEB Cn1c(C(=O)n2ncc(C#N)c2N)cc2ccccc21 57556858 RMYGBNCPJWTHDV-UHFFFAOYSA-N 265.276 1.517 30 40 CDEB CCOC(=O)c1ccc(/C(C)=N/NC(N)=S)cc1 5836495 NYOVFIKVLXMCRW-RIYZIHGNSA-N 265.338 1.421 30 40 CDEB NC(=O)CON=C1c2ccccc2-c2ccccc21 14354288 CIMGGFHLOIOIQB-UHFFFAOYSA-N 252.273 1.921 30 40 CDEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCNC2=O)n1 5642245 OMCNBAFZURVANE-UHFFFAOYSA-N 290.348 1.214 30 40 CDEB N#Cc1cccc(NC(=O)CN2CSCC2=O)c1 7265507 LLOSDSUSAQXTRW-UHFFFAOYSA-N 261.306 1.030 30 40 CDEB N#Cc1ccccc1S(=O)(=O)N1CCc2oncc2C1 225675895 SHNLJINXQDQSLR-UHFFFAOYSA-N 289.316 1.293 30 40 CDEB N#Cc1nccnc1N1CCN(Cc2ccccc2)C(=O)C1 1167104237 PVHICBSUWXMKRY-UHFFFAOYSA-N 293.330 1.197 30 40 CDEB C=CCSc1nc(N)c(C(=O)OCC)cc1C#N 21540869 KJZPHPVLONFGJE-UHFFFAOYSA-N 263.322 1.990 30 40 CDEB CCOC(=O)c1ccc(C#N)c(S[C@H](C)C(N)=O)n1 32899300 XPMZVMYNALYYEH-SSDOTTSWSA-N 279.321 1.096 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)[C@](C)(c3ccccc3)[C@]12C#N 103028328 LOJDPBOYLOFHOT-ZNMIVQPWSA-N 296.330 1.295 30 40 CDEB COc1ccc(-c2cc(C#N)nc(N3CCNCC3)n2)cc1 540907 NFSMEYMZCSXINM-UHFFFAOYSA-N 295.346 1.433 30 40 CDEB C[C@H]1COCCN1C(=O)COc1ccccc1C#N 35236963 IVLAVAFMEZXIPU-NSHDSACASA-N 260.293 1.184 30 40 CDEB N#CCN(CC#N)C(=O)[C@H]1CCCc2ccccc21 58183664 HPJSKBZXWVTSGA-AWEZNQCLSA-N 253.305 1.982 30 40 CDEB CC(C)(CN/C(N)=N/C1CC1)c1ccc2c(c1)OCCO2 58326839 MNRJMYRUBLYBHW-UHFFFAOYSA-N 289.379 1.802 30 40 CDEB COC1=C[C@H]2C=CC=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 104283900 XAMYQEYWNHXOGW-NEPJUHHUSA-N 262.272 1.956 30 40 CDEB N#CC1(NC(=O)CNc2ccccc2C(N)=O)CCCC1 10845609 DSYDHTLVRLRUTJ-UHFFFAOYSA-N 286.335 1.150 30 40 CDEB C[C@]1(C#N)CCCN(C(=O)CN2CCCCCCC2=O)C1 96010909 MMDMIDDKSYOLDY-MRXNPFEDSA-N 291.395 1.931 30 40 CDEB COCCCNC(=O)Cn1cc(C#N)c2ccccc21 4450123 FLZZAYFMHDNDDG-UHFFFAOYSA-N 271.320 1.666 30 40 CDEB COC(=O)CN(CC#N)C(=O)c1cc(C)oc1C 96414473 AIQDIRJDOLNZPG-UHFFFAOYSA-N 250.254 1.035 30 40 CDEB CN(CCn1cnnc1)c1nc2ccccc2cc1C#N 95965189 LYUIJBMKKUXALJ-UHFFFAOYSA-N 278.319 1.834 30 40 CDEB CC(C)OCCS(=O)(=O)c1ccccc1C#N 89887885 HESYJMFKZGLFME-UHFFFAOYSA-N 253.323 1.757 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)CO)cc1 218347048 NBEMGHPOFWBOJO-HZSPNIEDSA-N 279.361 1.262 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(OC)cc1 218090644 CWCPONGNOLOZNW-RWMBFGLXSA-N 268.334 1.411 30 40 CDEB C=CCOc1cccc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)c1 192925168 ZJKSZTGAEPFOFY-NEPJUHHUSA-N 261.277 1.911 30 40 CDEB CCNC(=NCCc1cccc(OC)n1)NCC 97227501 MNBQWGPRIUNWJJ-UHFFFAOYSA-N 250.346 1.208 30 40 CDEB CCCn1cc(C#Cc2cnn(C)c2)c(C(=O)O)n1 96525713 BSKPZBIOGGRACK-UHFFFAOYSA-N 258.281 1.125 30 40 CDEB Cn1cc(CC(=O)Nc2nc3c(cc2C#N)CCCC3)cn1 97100906 OMXHAKZOAJSHIW-UHFFFAOYSA-N 295.346 1.747 30 40 CDEB Cc1cc(=O)n(CCC#N)c(=O)n1-c1ccccc1 98063759 QQQCUKXEVRYKIL-UHFFFAOYSA-N 255.277 1.221 30 40 CDEB N#Cc1c(NC(=O)c2cscn2)nc2n1CCS2 96410988 VJCDUOFEKJJUSZ-UHFFFAOYSA-N 277.334 1.569 30 40 CDEB C#Cc1cccc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)c1 48326478 LDMOICCYPRAXMO-LBPRGKRZSA-N 292.360 1.224 30 40 CDEB COc1cccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c1O 116494 JQGCCGVDXXAPGT-GIJQJNRQSA-N 297.314 1.933 30 40 CDEB CC1=C2C=C(CO)[C@@H](CO)CC[C@@]2(C)CCC1=O 31166328 DPBOXKYWJVXMAW-ABAIWWIYSA-N 250.338 1.993 30 40 CDEB biogenic,in-vitro CN(C)c1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3[nH]2)cc1 6160443 UFHRXUYVDXLOAO-REZTVBANSA-N 297.322 1.158 30 40 CDEB CN(CC(=O)Nc1cccc(C#N)c1)C(=O)c1ccco1 32902011 GRQHVQQJQMEYBR-UHFFFAOYSA-N 283.287 1.862 30 40 CDEB CC#C[C@](O)(C(=O)OC1CCN(C)CC1)[C@H](C)CC 1664557 RCNMKPMLOOLTGJ-IUODEOHRSA-N 267.369 1.424 30 40 CDEB N#Cc1c(O)c2c(c(O)c1C#N)C(=O)c1ccccc1C2=O 4538739 XZPHNGYVABZCEK-UHFFFAOYSA-N 290.234 1.617 30 40 CDEB CS(=O)(=O)[C@H](C#N)c1nc2ccccc2nc1Cl 1634455 HCBKJMMCLYMRGI-SECBINFHSA-N 281.724 1.892 30 40 CDEB C=C(C)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 28051498 GOPYGMZXRBVDRR-UHFFFAOYSA-N 294.420 1.877 30 40 CDEB Cn1nnnc1SCC(=O)NC1(C#N)CCCCCC1 12745951 IHZXKNVEQMLSOM-UHFFFAOYSA-N 294.384 1.035 30 40 CDEB CCOC(=O)N1CCN([C@@H]2CCC/C2=N/O)CC1 100986911 GKZWZULLEAQWRI-COVOJHCQSA-N 255.318 1.143 30 40 CDEB COc1cc(/C(C)=N/Nc2ccc3nncn3n2)ccc1O 13598137 DABVHCUJQNILDH-CXUHLZMHSA-N 298.306 1.675 30 40 CDEB Cc1nc(C)n([C@H]2CCCN(C(=O)C3(C#N)CCC3)C2)n1 72290178 SHLGRJFCGOHCBI-ZDUSSCGKSA-N 287.367 1.752 30 40 CDEB N/C(CSc1ncccc1C(F)(F)F)=N\O 15924100 WOHVRECJJXXIOV-UHFFFAOYSA-N 251.233 1.939 30 40 CDEB COC[C@H](Cc1ccccc1)NC(=O)C(C)(C)C#N 72309315 MZUOTPJEKQNJGY-ZDUSSCGKSA-N 260.337 1.910 30 40 CDEB N#Cc1ccc(CS(=O)(=O)NC2CCCC2)cc1 9912572 FIHCHFTYFQCLDV-UHFFFAOYSA-N 264.350 1.920 30 40 CDEB COC(=O)c1ccc(-c2nnn(CCCCC#N)n2)cc1 89406803 OUIVVLHLYSVVKF-UHFFFAOYSA-N 285.307 1.821 30 40 CDEB C=C(Br)CNC(=O)N1CC[C@@H](C)[C@H]1CO 190402639 VPRZYJFNPQTTEF-VXNVDRBHSA-N 277.162 1.307 30 40 CDEB CCC[C@@H](N)CNS(=O)(=O)c1ccc(F)c(C#N)c1 95432150 YHRBRYREVXTEEQ-SNVBAGLBSA-N 285.344 1.103 30 40 CDEB COC(=O)c1ccc(C#N)cc1I 169799925 BXYAANQVTNCINX-UHFFFAOYSA-N 287.056 1.949 30 40 CDEB C=CCNC(=S)NNc1ccnc(SC)n1 5671366 WQBRUEIOGFYNFH-UHFFFAOYSA-N 255.372 1.176 30 40 CDEB Cc1cnc(/C=N/NC(N)=S)c2cccc(N)c12 13542654 CKVSOKYEBQAXKF-OMCISZLKSA-N 259.338 1.293 30 40 CDEB C=CCn1cnc2c(nnn2-c2cccc(F)c2)c1=O 5056608 YOWBAKMJEGAXBL-UHFFFAOYSA-N 271.255 1.302 30 40 CDEB N#Cc1cccc(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)c1 252478120 ADYVSUBDSXNHLA-ILXRZTDVSA-N 286.331 1.625 30 40 CDEB C[C@H]1CN(CC(=O)Nc2sccc2C#N)[C@@H](C)CO1 27641194 GMGFTIHFBMHRNJ-UWVGGRQHSA-N 279.365 1.667 30 40 CDEB C#Cc1cccc(NC(=O)CCN2C(=O)CCC2=O)c1 32894981 DYTUSDUQLPQIAO-UHFFFAOYSA-N 270.288 1.146 30 40 CDEB N#CCCNC(=O)CN1CCCc2cccc(F)c21 32906864 ZIEZGUTUZCORCF-UHFFFAOYSA-N 261.300 1.608 30 40 CDEB N#Cc1c(F)cccc1NCCNC(=O)c1ccccn1 47332748 LJUADTFRFRBGEX-UHFFFAOYSA-N 284.294 1.934 30 40 CDEB N#Cc1cc(Br)ccc1OCC(N)=O 3084904 YNSKTNDHCWUYHU-UHFFFAOYSA-N 255.071 1.185 30 40 CDEB CCC(=O)O/N=C1\CCS(=O)(=O)c2sccc21 1393949 CNIOBOXOSFMMJE-DHZHZOJOSA-N 273.335 1.583 30 40 CDEB CCC(N[C@H](CC)CO)=C1C(=O)CC(C)(C)CC1=O 100731668 PVCMNHBXHHJIDX-SNVBAGLBSA-N 267.369 1.969 30 40 CDEB C=CCN(CCC(=O)NC(=O)NC)CCc1ccccc1 58180161 PVDXXACPJJHGLG-UHFFFAOYSA-N 289.379 1.563 30 40 CDEB C=C(C)CN(CC)C(=O)NCCc1nccn1C 58158918 IDWVDLJPOIULPA-UHFFFAOYSA-N 250.346 1.570 30 40 CDEB Cc1cc(CN2C(=O)CS/C2=C\C(=O)C2CC2)on1 36398305 AVWZZKDQAOYXFN-ACAGNQJTSA-N 278.333 1.879 30 40 CDEB C#Cc1cccc(NC(=O)[C@H](NC(C)=O)C(C)C)c1 12736016 DMEGGCYVUPCFHB-CQSZACIVSA-N 258.321 1.767 30 40 CDEB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC#N 5233350 LMLUTNMAGCNAQS-AWEZNQCLSA-N 274.320 1.437 30 40 CDEB COC(=O)C[C@@H](C#N)c1cc(OC)c(OC)cc1[N+](=O)[O-] 15109059 HRWRBHWBIXXULQ-QMMMGPOBSA-N 294.263 1.782 30 40 CDEB CCN1CCC[C@H]1CNC(=O)COc1ccc(C#N)cc1 7960784 QLZWZIJASBBJHB-AWEZNQCLSA-N 287.363 1.538 30 40 CDEB COc1ccc([C@@H](C#N)N2CCOCC2)c(OC)c1 19934761 IGPRYJRYNXNKDJ-CYBMUJFWSA-N 262.309 1.601 30 40 CDEB N#Cc1cccc(CS(=O)(=O)N2CCSC2)c1 71910223 SSAFKKYUXNDSMZ-UHFFFAOYSA-N 268.363 1.394 30 40 CDEB CCc1nnc(SCC(=O)Nc2ccccc2C#N)[nH]1 18093952 QSKPCIZHXQPXDT-UHFFFAOYSA-N 287.348 1.970 30 40 CDEB COCCN/C(=N/C1CC1)NC[C@@H](O)c1ccc(F)cc1 83902796 YEWBALIBBMMADC-CQSZACIVSA-N 295.358 1.203 30 40 CDEB CCN1CC[C@@H](N(C)S(=O)(=O)CCCC#N)C[C@H]1C 110614570 XLJSZPLWUJABGE-CHWSQXEVSA-N 287.429 1.425 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)C=O 218419561 GVRNVDHOBMXLIR-UTUOFQBUSA-N 283.736 1.559 30 40 CDEB CC(C)Oc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 198019926 UDDCOFYYHZYBJA-UHFFFAOYSA-N 264.134 1.563 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C=O 225662652 UDXWYMJCYDRWFS-FRRDWIJNSA-N 281.308 1.435 30 40 CDEB C=CCO[C@H]1CN(C(=O)Cc2ccsc2)[C@@H]2COC[C@@H]21 96185015 LFFDDHQLTIPQPY-MJBXVCDLSA-N 293.388 1.719 30 40 CDEB C=CCNC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(C)cc1 96181385 SJCSMJKAPKQVHY-UKRRQHHQSA-N 272.348 1.817 30 40 CDEB C=CCN1CCOC[C@]2(C1)CN(Cc1ccco1)CCO2 96049782 FEGIMCHNRDMTSF-INIZCTEOSA-N 292.379 1.369 30 40 CDEB N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2O)c1 52003228 ZCJLDWSXRXOGCQ-CHWSQXEVSA-N 259.309 1.983 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)C#N 242648962 RMWHGAKCUVVXSA-IJLUTSLNSA-N 284.768 1.462 30 40 CDEB COc1cccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)c1 3581993 JINGKNVJQJWHKG-LQYUOIDQSA-N 286.283 1.923 30 40 CDEB COC(=O)CCCC(=O)N(C)c1cccc(C#N)c1 159192001 XYAYCQRNUWFGRR-UHFFFAOYSA-N 260.293 1.864 30 40 CDEB C=C[C@H](OP(=O)(OC)OC)[C@@](C)(O)C(C)=O 1674613 RTLSPMUUWMJQRT-IUCAKERBSA-N 252.203 1.299 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1Cl 4854507 ATEUYKDMUZENAC-LBPRGKRZSA-N 295.722 1.617 30 40 CDEB C#CCN1CCC(C(=O)N[C@H]2CCOc3ccccc32)CC1 57137104 GNKKSHZXGWJUDY-INIZCTEOSA-N 298.386 1.972 30 40 CDEB C=CCNC(=O)CSCc1nnnn1-c1ccccc1 57960382 ATGNRAALLJCDOP-UHFFFAOYSA-N 289.364 1.198 30 40 CDEB CC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])N1CCOCC1 100068031 QMFBUYTVPANGBS-FYWRMAATSA-N 292.295 1.241 30 40 CDEB N#CC1(NC(=O)[C@H]2C[C@H]2c2ccc3c(c2)OCCO3)CC1 76041488 IOMQRSCECAMLDZ-RYUDHWBXSA-N 284.315 1.734 30 40 CDEB O=c1c2ccccc2nc(N/N=C/c2cccnc2)n1O 5119017 ARXQSRAWRHVBOL-CXUHLZMHSA-N 281.275 1.475 30 40 CDEB N#Cc1ccc(NC(=O)COCC(=O)N2CCCC2)cc1 4699531 VDGGHPYGYXVXTR-UHFFFAOYSA-N 287.319 1.136 30 40 CDEB CC(C)(CNC(=O)c1ccc(C#N)cc1)N1CCOCC1 17854258 OQVWMVUBHNCSCD-UHFFFAOYSA-N 287.363 1.399 30 40 CDEB N#Cc1cccc(NC(=O)c2cnc3ccccn3c2=O)c1 23043453 GTWVZVGJLOOXPQ-UHFFFAOYSA-N 290.282 1.818 30 40 CDEB CC(=O)[C@@H](CC(=O)O)C1=C(O)CC(C)(C)CC1=O 129270 JSHYQFFZRQCDTK-MRVPVSSYSA-N 254.282 1.868 30 40 CDEB biogenic C=CCC[C@H](O)CN1CCC[C@H]1[C@@H](O)C(F)(F)F 253369694 GUPZGKPEHQJPOC-GARJFASQSA-N 267.291 1.701 30 40 CDEB C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](O)CCC(=C)[C@H]2[C@H]1O 257450470 IYJVVMXASRXTET-WHRXGGIHSA-N 266.337 1.732 30 40 CDEB biogenic,in-vitro N#Cc1cccc(C(=O)N[C@H]2CCN(c3ccccn3)C2)c1 153086659 HMFUZCNQJQTBBO-HNNXBMFYSA-N 292.342 1.962 30 40 CDEB CC1(C)CN([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)CCO1 30196523 YWKWOLGFLWTDKR-OAHLLOKOSA-N 299.374 1.774 30 40 CDEB CC1(C)COCCN1C[C@H](O)COc1ccc(C#N)cc1 48927678 HBTXRQBTNWVLDB-AWEZNQCLSA-N 290.363 1.409 30 40 CDEB COc1ccc(C(=O)/C=C/N(C)C)cc1[N+](=O)[O-] 78575649 TYXCXQNJMDECMB-VOTSOKGWSA-N 250.254 1.861 30 40 CDEB C/N=C(\NCCCN1CCCCCC1=O)NCC1CCC1 95397514 SQUCNEODYRMDRR-UHFFFAOYSA-N 294.443 1.744 30 40 CDEB Cc1cc(C)n(/N=C\c2ccc([N+](=O)[O-])o2)c(=O)c1C#N 4578699 VBLALWAAIILXCK-CHHVJCJISA-N 286.247 1.720 30 40 CDEB N#CCN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O 23625198 JKSRXRYOLVQIQR-OAHLLOKOSA-N 269.304 1.684 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1ncn[nH]1 30113584 RWBCEWVQKATEOX-QMMMGPOBSA-N 257.253 1.082 30 40 CDEB N#CCCN1CCN(c2ccc(Br)cn2)CC1 30536523 XMOCIGQYYNBNNI-UHFFFAOYSA-N 295.184 1.880 30 40 CDEB COc1cc(/C=N/n2cnnc2)cc(Br)c1O 515538 YZRMFXAMPKSIIX-LNKIKWGQSA-N 297.112 1.637 30 40 CDEB Cc1ccc(NC(=O)C[n+]2cccc(C(N)=O)c2)cc1 7739358 BISHVWMMVVVPBT-UHFFFAOYSA-O 270.312 1.020 30 40 CDEB O=c1c(/C(O)=N/c2ncn[nH]2)c[nH]c2ccc(F)cc12 95478947 MYVFKLJOEAIEQX-UHFFFAOYSA-N 273.227 1.422 30 40 CDEB C[C@@H](N)[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1 70173682 OFQWNUPHNSIMPU-YPMHNXCESA-N 293.392 1.306 30 40 CDEB N#CCSCCCNC1(C(N)=O)CCCCC1 88544971 OIHLSWVPRGTGMT-UHFFFAOYSA-N 255.387 1.411 30 40 CDEB C/N=C(/NC1CC1)N1CCC(OCCCOC)CC1 95975396 WXLLSEOTBKZKQS-UHFFFAOYSA-N 269.389 1.242 30 40 CDEB C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccccc1C#N 409379251 WGKDAJQBASKELD-FOCJUVANSA-N 298.298 1.541 30 40 CDEB CN/C(=N/C[C@@H]1CCC[C@@H]1OC)NCc1ccco1 195549336 YEKILUUIFZBTPS-AAEUAGOBSA-N 265.357 1.760 30 40 CDEB O=C(Nc1cccc(C(=O)O)c1)[C]1C[C@H](S)CN1 1560411695 WMOZNZDJTXXSOM-VIFPVBQESA-N 265.314 1.147 30 40 CDEB Cn1c2c([n+]([O-])c1-c1ccccc1)CCC/C2=N/O 100668382 VKWISRPHBHBRKI-PTNGSMBKSA-N 257.293 1.840 30 40 CDEB O=C1CCCC2=C1[C@H](c1ccoc1)n1ncnc1N2 20607132 IVOMCDKZVWRVQT-LBPRGKRZSA-N 256.265 1.893 30 40 CDEB C#CCNC(=O)c1ccc(N2CCCCC2=O)cc1 32787209 AMUJDOONTQORHY-UHFFFAOYSA-N 256.305 1.567 30 40 CDEB Cc1nc([N+](=O)[O-])cn1CC(=O)N(C)c1ccccc1C#N 79112728 CWYQYWGJWNWZIY-UHFFFAOYSA-N 299.290 1.634 30 40 CDEB O=C(O)CCC/C(=N\Nc1ccccc1)C(=O)O 4692502 UDMZGDSDLZISIR-GXDHUFHOSA-N 250.254 1.794 30 40 CDEB NC(=NN=C(c1ccccc1)c1ccccc1)N[N+](=O)[O-] 6578475 FSHQKVMMDSDUBP-UHFFFAOYSA-N 283.291 1.535 30 40 CDEB COCCNC(=S)N/N=C/c1sccc1C 3261798 GFTRBQYNTZVHQS-KPKJPENVSA-N 257.384 1.501 30 40 CDEB C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1ccccc1C#N 3219547 CDSJLNQNFUEZRM-GXSJLCMTSA-N 258.277 1.696 30 40 CDEB N#CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O 2509857 XGZHTZSSDTXKME-NSHDSACASA-N 262.265 1.670 30 40 CDEB CN(C)c1ncnc2c1CN(Cc1cccc(C#N)c1)CC2 65520798 ASAYQKHFOIKEMY-UHFFFAOYSA-N 293.374 1.973 30 40 CDEB C#CCOc1ccc(NC(=O)NC[C@@H]2CCC[C@H]2O)cc1 96434756 ITIAVGKKCXBGJH-SWLSCSKDSA-N 288.347 1.981 30 40 CDEB CC/N=C(/NCCC(=O)N(CC)CC)N[C@@H](C)CC 69708836 XDDXTJBZPKOXBV-LBPRGKRZSA-N 270.421 1.599 30 40 CDEB CC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1 70774475 OGAOJIPNLNFQBK-LBPRGKRZSA-N 275.333 1.418 30 40 CDEB C#CCOc1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 76083006 UECQZACFHOWCPY-UHFFFAOYSA-N 291.270 1.417 30 40 CDEB C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cccc2[nH]ccc12 132111009 JKZHGFDXHIKXSG-JTQLQIEISA-N 284.319 1.867 30 40 CDEB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225645568 PFDMROVKLDUMQW-UPJWGTAASA-N 265.334 1.008 30 40 CDEB CC1CCN(c2c(N)cc(C#N)n2Cc2nccn2C)CC1 225866634 SIIPMYDYESNSLG-UHFFFAOYSA-N 298.394 1.960 30 40 CDEB CC(C)(C)C1=CCN(CC/N=C(/O)c2cnn[nH]2)CC1 329105885 OOKOHKFFOOQDCM-UHFFFAOYSA-N 277.372 1.788 30 40 CDEB O=C(NO)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 226289705 UZQSWVXWMMUFQM-UHFFFAOYSA-N 251.242 1.314 30 40 CDEB CCCn1nnnc1CN(C#N)c1ccc(F)c(C#N)c1 96436672 BZSPTWPWGZLEBM-UHFFFAOYSA-N 285.286 1.582 30 40 CDEB CCNC(=O)C1CCN(c2nnc(C)c(C)c2C#N)CC1 26711128 FPWMTTFQLGFIPE-UHFFFAOYSA-N 287.367 1.318 30 40 CDEB C=CCN(CC(OC)OC)S(=O)(=O)c1ccccc1 5526487 QKAZPOVAOAYETC-UHFFFAOYSA-N 285.365 1.482 30 40 CDEB CC(C)=NN/C=N/S(=O)(=O)c1ccc(C)cc1 17131198 XYAWPNNRKSLQDP-UHFFFAOYSA-N 253.327 1.697 30 40 CDEB CC1=CC(=O)/C(=C/NC(=S)c2ccccc2)C(=O)O1 17221923 DETOUNIUUUDFMZ-FLIBITNWSA-N 273.313 1.865 30 40 CDEB CC#CCn1ccn(-c2ccccc2OCC)c(=O)c1=O 2086949998 GNLJAYJTGFWWSM-UHFFFAOYSA-N 284.315 1.421 30 40 CDEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100072241 ZHTHMEIOCZWAJK-TXFQPVFDSA-N 264.284 1.870 30 40 CDEB CC(C)N(C)C1=CC(=O)C(N(C)C(C)C)=CC1=O 1667118 NGNYLZMYGUUXSM-UHFFFAOYSA-N 250.342 1.586 30 40 CDEB CC(=O)O[C@H]1C[C@@H]2/C(=C\[N+](=O)[O-])C(=O)[C@]1(C)C2(C)C 104301392 ILQGVKFYAJGOKQ-ZSWLQKOPSA-N 267.281 1.714 30 40 CDEB C/N=C(\c1ccccc1)N1CCN(CCN(C)C)CC1 25608687 BXPYMJZRHNDACY-WUKNDPDISA-N 274.412 1.242 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1cccc2c1ccn2C 102734770 XUNRUHXUXJOWBH-LLVKDONJSA-N 255.277 1.247 30 40 CDEB C=CCNC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C 2627131 PJCLAYLCFMXNIU-UHFFFAOYSA-N 278.308 1.293 30 40 CDEB CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 19509753 BJEHSVFIVRYWCH-CQSZACIVSA-N 286.331 1.974 30 40 CDEB CC(C)S(=O)(=O)NC(=O)[C@@H](C)Oc1ccc(C#N)cc1 49418127 AKIGITFPMQDWKZ-SNVBAGLBSA-N 296.348 1.180 30 40 CDEB CCN(/N=C/c1ccc(C)cc1)c1cc(=O)n(C)c(=O)[nH]1 4703193 YYJKELVQYJMZFQ-MHWRWJLKSA-N 286.335 1.242 30 40 CDEB Cc1cccc(C)c1CC/N=C(/N)N1CCOCC1 97016397 FPMBRQVDCBJWOI-UHFFFAOYSA-N 261.369 1.493 30 40 CDEB CCn1nc2c(cc1=O)CN(C[C@@H](C#N)CCC#N)CC2 76063911 DLLBLCCTJUEYNE-GFCCVEGCSA-N 285.351 1.065 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)CO 225635917 OUNXBPCSWYILCM-HZSPNIEDSA-N 295.360 1.098 30 40 CDEB CN(/C(N)=N/CCN1CCc2ccccc2C1=O)C1CC1 191733950 OHQRYSAAAVSLBX-UHFFFAOYSA-N 286.379 1.094 30 40 CDEB C=CCNC(=O)c1cc(C)nc([C@H]2CCCN2C)n1 257285527 PHPCTXGQPVZPQA-GFCCVEGCSA-N 260.341 1.468 30 40 CDEB C[C@@H]1C(=O)Nc2ccc(C(=O)C[n+]3ccccc3)cc21 41195279 QVYHEYLZSNZPOP-NSHDSACASA-O 267.308 1.913 30 40 CDEB C=CCN(CC(=O)O)C(=O)c1ccc2ncccc2c1 92463322 JOTBNAVCPKWIGP-UHFFFAOYSA-N 270.288 1.948 30 40 CDEB C=CCNC(=O)CSc1nnc(-c2ccoc2C)n1C 9501115 UMKLUZRGZFHMOS-UHFFFAOYSA-N 292.364 1.778 30 40 CDEB CCNC(=O)[C@H](C)Nc1ccc(C#N)cc1[N+](=O)[O-] 8777169 UTEMBUVMIKLCLX-QMMMGPOBSA-N 262.269 1.403 30 40 CDEB N#Cc1ncn(CCC(=O)Nc2cccc(Cl)c2)n1 12947277 FSOJLFRCNSWRDR-UHFFFAOYSA-N 275.699 1.832 30 40 CDEB C[C@@H]1CCc2c(sc3nnn(CC#N)c(=O)c23)C1 148739 HTDBIQGHPPUZHN-SSDOTTSWSA-N 260.322 1.501 30 40 CDEB Cn1nc(C(F)(F)F)c(C#N)c1N1CCOCC1 3052737 BNCUQRRLEMGBDK-UHFFFAOYSA-N 260.219 1.147 30 40 CDEB C=CCOC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1 78756086 KPCZRPOAKOXCNN-DGCLKSJQSA-N 277.324 1.059 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CSc1ncc[nH]1 79004116 LOHBRJFDYAXFNM-LLVKDONJSA-N 252.343 1.556 30 40 CDEB CC(C)C[C@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 3168783 MRDHSEHRNNHARP-RDJZCZTQSA-N 289.375 1.878 30 40 CDEB O=C(C[n+]1ccccc1)Nc1ccccc1[N+](=O)[O-] 4866225 BZUNBZSWGKCKKA-UHFFFAOYSA-O 258.257 1.521 30 40 CDEB Cc1cc(CN2CCN(C[C@H](C#N)CCC#N)CC2)on1 25303690 OKRRTVUGQHJWMG-AWEZNQCLSA-N 287.367 1.544 30 40 CDEB C=CC/N=C(/NC)NC[C@@H]1COc2ccccc2O1 95350545 YKKPHSGTVHPXBF-LLVKDONJSA-N 261.325 1.177 30 40 CDEB C=CCNC(=O)COc1ccc2c(c1)CCCC2=O 44745833 BUZNLIXAKUYJBX-UHFFFAOYSA-N 259.305 1.887 30 40 CDEB Cc1cc(NC(=O)NC[C@H]2CCC[C@H]2O)nn1CCC#N 95454835 PEDQBMUVZHZPKR-VXGBXAGGSA-N 291.355 1.388 30 40 CDEB Cc1ccc(N2C[C@H](C(=O)N[C@H](C)C#N)CC2=O)cc1 68925960 TXDDEALCUHXAPN-VXGBXAGGSA-N 271.320 1.376 30 40 CDEB C#Cc1cccc(N(CC(=O)N2CCOCC2)C(C)C)c1 69351607 YELGDEYVKVCEQJ-UHFFFAOYSA-N 286.375 1.742 30 40 CDEB CS/C(=N\C#N)N1CCN(/C(=N/C#N)SC)CC1 18036468 JEGKNORCPCMJFZ-FOIMCPNXSA-N 282.398 1.004 30 40 CDEB COC(=O)[C@H](NCC#N)c1ccc(Br)cc1 69898681 AZACNZITNAAVPC-SNVBAGLBSA-N 283.125 1.776 30 40 CDEB COc1ccc(C#N)cc1OCCC[C@@H]1COCCN1 85223930 VELKCPKWQGPZQT-CYBMUJFWSA-N 276.336 1.714 30 40 CDEB C#CCSCCNC(=O)N1CCO[C@](C)(CC)C1 188119926 PQJPFZRENPSAIP-CYBMUJFWSA-N 270.398 1.563 30 40 CDEB O=C(NO)[C@H]1CCc2cc(Br)ccc2O1 217595584 YSRZXCMTULHXRI-SECBINFHSA-N 272.098 1.648 30 40 CDEB CC/N=C(\NCC)NCc1nc2cc(OC)ccc2n1C 184607225 SUMLYRYNUHFLDQ-UHFFFAOYSA-N 289.383 1.657 30 40 CDEB CCc1c(N)cc(C#N)n1CC(=O)N1CCC[C@@H](C)C1 225858442 UCASBFAXPZQUQJ-LLVKDONJSA-N 274.368 1.763 30 40 CDEB CC1(c2cccc(F)c2)[C@H](C#N)C(=O)NC(=O)[C@H]1C#N 257197669 GCEHJLIPRIFUQQ-GHMZBOCLSA-N 271.251 1.019 30 40 CDEB Cc1c(Cn2cnc(C#N)c2C#N)cccc1[N+](=O)[O-] 95993060 VCFRPGAOQGDFDD-UHFFFAOYSA-N 267.248 1.891 30 40 CDEB CN(C)/C=N/c1c(C#N)cnn1-c1ccc(Cl)nn1 4192862 BCJNALWCCGZNST-VGOFMYFVSA-N 275.703 1.409 30 40 CDEB C=CCNC(=O)[C@H]1C=CCN1C(=O)c1ccc(OC)cc1 12115052 VEHJMEVGCQKQTM-CQSZACIVSA-N 286.331 1.378 30 40 CDEB N#CCC(CC#N)=NNc1ccc(C(=O)O)cc1[N+](=O)[O-] 16756626 VYJAZOIQXVWMAM-UHFFFAOYSA-N 287.235 1.888 30 40 CDEB CC(C)=CCC/C(C)=C/C=N/NC(=N)N[N+](=O)[O-] 1576873 UYMHSIPNTXHDAL-OOHIBURESA-N 253.306 1.971 30 40 CDEB COc1ncccc1CNC(=O)c1cccc(C#N)c1 30307205 ASMINFALPQUUFB-UHFFFAOYSA-N 267.288 1.892 30 40 CDEB C=CCc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O 520041 ZOXVQRGWQLCRNC-UHFFFAOYSA-N 297.380 1.211 30 40 CDEB CC(=O)N[C@@H](C)C(=O)N[C@@H](C#N)c1ccccc1C 79049722 FUVSNOUNCXPCTE-GWCFXTLKSA-N 259.309 1.201 30 40 CDEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)[N+](C)(C)C 2008773 UQBWDTIESGCUSG-CQSZACIVSA-N 261.345 1.958 30 40 CDEB COc1ccc(/C(C)=N\Nc2nnc(S)[nH]2)c(OC)c1 6854965 UHEZLPWEOIZSFG-AUWJEWJLSA-N 293.352 1.947 30 40 CDEB O=C1CSC(=O)/C1=C/NNc1nc2ccccc2o1 104308679 ZCKATBJOCOEHRV-FNORWQNLSA-N 275.289 1.471 30 40 CDEB CC(C)(C)c1cn2nc(-n3cnc(C#N)n3)sc2n1 48231395 YDBDNORVENLGJL-UHFFFAOYSA-N 273.325 1.541 30 40 CDEB CC(C)NS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C#N)c1 5672132 CLKXSBRJGVFROS-JTQLQIEISA-N 296.348 1.442 30 40 CDEB CCOCCO[C@H](C)C(=O)N[C@H](C#N)CC(C)C 69485525 AYKPGCRWCDTROC-NEPJUHHUSA-N 256.346 1.482 30 40 CDEB C#CCN1CCC(C(=O)N2CCOC[C@H]2CC(C)C)CC1 71045163 UFOZFRNHCVPMHZ-MRXNPFEDSA-N 292.423 1.605 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C1=O 409135741 SBNOCSDTZHEPCF-YRNVUSSQSA-N 287.275 1.982 30 40 CDEB CN(C)CC(=O)Nc1sc2c(c1C#N)CCN(C)C2 408582512 OMMPMLFXRWCUSQ-UHFFFAOYSA-N 278.381 1.108 30 40 CDEB CCOC(=O)/C(=N\Nc1ccccc1O)C(C)=O 85397604 YBWWYGBBWHVWAC-KAMYIIQDSA-N 250.254 1.312 30 40 CDEB O=C(O)CCCNC1=CC(=O)c2ccccc2C1=O 31749666 GHDPJZBBCFAVOU-UHFFFAOYSA-N 259.261 1.404 30 40 CDEB CC1=CC(=O)[C@H]2C(C)(C)C[C@@H](O)C[C@]2(C)[C@@H]1CO 35458677 QXTBAOJTASJFAD-UQFNBPPOSA-N 252.354 1.927 30 40 CDEB biogenic,in-vitro N#C[C@@H](NCC1(O)CCCCC1)[C@H](O)c1ccccc1 31760402 HQIWYIIVNUKTEZ-HUUCEWRRSA-N 274.364 1.897 30 40 CDEB CC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1C=O 91294545 WHPNXNRBVFQHLV-BBBLOLIVSA-N 271.313 1.325 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccncc1 96056519 DXNAZSWBWLEJFJ-HUUCEWRRSA-N 271.364 1.833 30 40 CDEB COC(=O)CN(CC#N)Cc1ccc2ccccc2n1 96452922 GPMRQKPUMQXCNO-UHFFFAOYSA-N 269.304 1.733 30 40 CDEB N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1F 95629690 WSEFNWFOCLULGP-UHFFFAOYSA-N 284.297 1.350 30 40 CDEB CC1(c2cccc(F)c2)[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 257197671 GCEHJLIPRIFUQQ-QWRGUYRKSA-N 271.251 1.019 30 40 CDEB C=C(Br)CN1C(=O)NC2(CCCC2)C1=O 69529427 POYPTSDCMPYVIY-UHFFFAOYSA-N 273.130 1.760 30 40 CDEB C=CC/N=C(/NCc1cc(C)on1)NCc1ccco1 69536334 YOIPFHNXKITBCN-UHFFFAOYSA-N 274.324 1.997 30 40 CDEB N#CCC[C@@H](C#N)CN1C(=O)c2ccccc2C1=O 7137309 WIKQGQNSGQYCMW-JTQLQIEISA-N 253.261 1.726 30 40 CDEB N#Cc1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 3222293 YQYYOWPHBAUMTK-CYBMUJFWSA-N 260.293 1.232 30 40 CDEB O=C(NCCCN1CCCCC1)c1ccc(/C=N/O)nc1 20479491 ADCGUCOHNFMXLS-LDADJPATSA-N 290.367 1.496 30 40 CDEB Cc1cc(C)nc(N/N=C/c2c(CO)cnc(C)c2O)n1 7814117 WKDHKJVVHYTRNY-OMCISZLKSA-N 287.323 1.441 30 40 CDEB N#CCN(C(=O)CCN1C(=O)COc2ccccc21)C1CC1 58282941 KSKFFZJYWYUBGX-UHFFFAOYSA-N 299.330 1.317 30 40 CDEB CN(C)CCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 48251765 LJJJIOFQYNOOCA-UHFFFAOYSA-N 287.772 1.052 30 40 CDEB O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=C1NCCN1 20674333 KBYGLWJCMKKVJS-UHFFFAOYSA-N 290.750 1.760 30 40 CDEB CNC(=O)CN1CCC(Nc2ccc(C#N)cc2F)CC1 58342945 PKGFTWJMKCAVAV-UHFFFAOYSA-N 290.342 1.320 30 40 CDEB N#CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 2703022 ZRFVSGBEVWRTBD-UHFFFAOYSA-N 263.322 1.578 30 40 CDEB COc1cc([C@H]2NC(=N)NC(C)=C2C(C)=O)ccc1O 408730563 ICGSJZOKWLISJZ-CYBMUJFWSA-N 275.308 1.432 30 40 CDEB COc1ccc(Br)cc1Cn1cnc(C#N)n1 14144299 UARJYEVCQFNWPV-UHFFFAOYSA-N 293.124 1.969 30 40 CDEB N#Cc1ccc(CN[C@@H]2CCc3ncnn3C2)c(F)c1 69918038 VGXVNEIINQFRPO-GFCCVEGCSA-N 271.299 1.393 30 40 CDEB CC(=O)/N=C1/NC(=O)/C(=C/c2cccs2)S1 18255080 XQJZDMVXAKPHEY-YVMONPNESA-N 252.320 1.855 30 40 CDEB N#Cc1ccc(CN[C@H](CC(N)=O)C2CCOCC2)cc1 97037622 UBBJRBGPTYJASS-OAHLLOKOSA-N 287.363 1.318 30 40 CDEB C=CCN1CCN(C(=O)[C@H]2CCCO2)Cc2cccnc21 306124382 BNUVMIXDHHWEHC-CQSZACIVSA-N 287.363 1.595 30 40 CDEB CC/N=C(/NCC)NC[C@H]1CCCN(c2ncccn2)C1 93882619 GOUGFMKNEVWAFF-CYBMUJFWSA-N 290.415 1.268 30 40 CDEB CNC(=O)O/N=C(\N)[C@H](O)c1ccc(Cl)cc1Cl 255189503 QGDJTGYZECQIIN-MRVPVSSYSA-N 292.122 1.655 30 40 CDEB N#Cc1cccc(C(=O)N2CCN(C[C@H](O)C3CC3)CC2)c1 85436561 DFKGRAFZULSZEN-INIZCTEOSA-N 299.374 1.087 30 40 CDEB N#Cc1ccc(OC[C@@H](O)C(F)(F)F)c([N+](=O)[O-])c1 97085166 XDVLBGKOKVMJJD-SECBINFHSA-N 276.170 1.768 30 40 CDEB COC(=O)C(C)(C)CNCc1cc(C#N)cs1 97081564 AENSWWLUMUGQKQ-UHFFFAOYSA-N 252.339 1.909 30 40 CDEB N#CCCC1OCC2(CO1)COC(CCC#N)OC2 2556808 BNAMIPLIODPZLE-UHFFFAOYSA-N 266.297 1.326 30 40 CDEB C#CCNC(=O)c1cc(SC)ccc1[N+](=O)[O-] 22762845 CIWPNXBBNFOKHL-UHFFFAOYSA-N 250.279 1.680 30 40 CDEB C=CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O 4694559 DTHOXJZBGRGRNM-HNNXBMFYSA-N 285.347 1.517 30 40 CDEB N#Cc1ccc(S(=O)(=O)NC[C@@]2(O)C=CCCC2)cc1 606440549 BHRJVUVFYVQTNI-CQSZACIVSA-N 292.360 1.308 30 40 CDEB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)NCC#Cc1ccccc1 40088919 YYSPPNONFLFQSO-HIFRSBDPSA-N 284.359 1.317 30 40 CDEB N#Cc1ccc(N2CCC[C@@H](c3nc[nH]n3)C2)c([N+](=O)[O-])c1 79015478 HFYMABKXMAXESX-LLVKDONJSA-N 298.306 1.969 30 40 CDEB C=CCN(CC=C)C(=O)/C=C/C(=O)NCc1ccncc1 58195757 UPCSHDPCZNCUNY-AATRIKPKSA-N 285.347 1.455 30 40 CDEB N#Cc1ccccc1CN1C(=O)NC2(CCCC2)C1=O 2652753 SBFOXOPWOBIREQ-UHFFFAOYSA-N 269.304 1.923 30 40 CDEB N=C1N=C(O)NC(=O)/C1=N/Nc1ccc(C(F)(F)F)cc1 110143311 MHWFILUIHVTURL-FBCYGCLPSA-N 299.212 1.494 30 40 CDEB CSCC(=O)N1CCCN(c2ccc(C#N)cc2)CC1 46846638 DGMXHZDWIDPCIV-UHFFFAOYSA-N 289.404 1.960 30 40 CDEB COC(=O)c1coc(C(=O)NCc2cccc(C#N)c2)c1 97115383 KQUGSJIGBVVBTE-UHFFFAOYSA-N 284.271 1.868 30 40 CDEB CCc1nnc(N/N=C/c2ccccc2Cl)n1N 5003569 OVDONWOTZUPWEA-VGOFMYFVSA-N 264.720 1.654 30 40 CDEB O=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H]2CCCO2)c1 19641983 SNHLNYWIVLKXBB-DELQEKLWSA-N 250.254 1.898 30 40 CDEB COc1cc(/C=N/n2cnnc2S)cc(OC)c1 7012627 DVRVJJILMFMBSR-AWNIVKPZSA-N 264.310 1.466 30 40 CDEB COc1ccc([C@@H](C#N)NC(=O)[C@H]2CCOC2)c(OC)c1 71847790 BCPAVDBBYORJCC-GXFFZTMASA-N 290.319 1.421 30 40 CDEB C=CCNC(=O)c1ccc2c(c1)C(=O)N(CC=C)C2=O 8074725 FARZPAHCVDLPGV-UHFFFAOYSA-N 270.288 1.384 30 40 CDEB CCCN1CCN([C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)CC1 69420371 APCACNPOGMINHY-ZBFHGGJFSA-N 294.443 1.457 30 40 CDEB CC(C)COC(=O)N1CCCN([C@H](C)C#N)CC1 97085888 QHUXLXWUCGMFLR-GFCCVEGCSA-N 253.346 1.699 30 40 CDEB N#Cc1cc(C#N)c(SCCC2OCCO2)nc1N 72333705 HZDQXHQTFDSALE-UHFFFAOYSA-N 276.321 1.262 30 40 CDEB CCOC(=O)c1cnc2c(C#N)cnn2c1C1CC1 47476076 FJBNGTYPNMTFOA-UHFFFAOYSA-N 256.265 1.655 30 40 CDEB N#Cc1c(N2CCc3ccccc32)nc(O)[nH]c1=O 46088742 VUXNQTNDUAPFCP-UHFFFAOYSA-N 254.249 1.041 30 40 CDEB C=CCOC[C@@H]1c2c(ncn2C)CCN1CC1CC1 96260292 JCRPVJCHNGCVME-CQSZACIVSA-N 261.369 1.932 30 40 CDEB C/N=C(/NCCc1ccco1)N1CC[C@@H]2OCCC[C@@H]2C1 97377830 WFOHIZDVWHIXSK-HIFRSBDPSA-N 291.395 1.898 30 40 CDEB CCC#CC[C@@](O)(Cn1cncn1)C1(Cl)CC1 255189587 QWOZLSWZRKWIME-GFCCVEGCSA-N 253.733 1.584 30 40 CDEB C=C(Br)CN(C)[C@@H](C)[C@@H](C)S(C)(=O)=O 71904932 ISPNRNUCBYXTSG-DTWKUNHWSA-N 284.219 1.648 30 40 CDEB N#Cc1cc(Br)ccc1N1CCO[C@@H](CO)C1 96008501 DDOOGCLPIPWORB-LLVKDONJSA-N 297.152 1.518 30 40 CDEB CCn1nnnc1/N=C(\O)c1cc([N+](=O)[O-])ccc1Cl 514931 CFYJLILWHGECCR-UHFFFAOYSA-N 296.674 1.891 30 40 CDEB Cc1nc(C#N)c(C#N)n1CC(=O)N1CCCCCC1 155271210 AOOUZLGVABMTPL-UHFFFAOYSA-N 271.324 1.337 30 40 CDEB CN(Cc1nccn1C)S(=O)(=O)c1cccc(C#N)c1 14094727 CQXKMWYFRGTRQO-UHFFFAOYSA-N 290.348 1.112 30 40 CDEB Cc1cc(C)n(-c2nncn2/N=C/c2ccccc2O)n1 54159 PNTVENCSHQYHMS-LZYBPNLTSA-N 282.307 1.668 30 40 CDEB C=CCn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 327185 JRUQOWOCAZZWLK-UHFFFAOYSA-N 294.380 1.357 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)[C@@]12C#N 102988145 UIUPKBBZZFEGNS-KWCYVHTRSA-N 282.303 1.121 30 40 CDEB C=CCO[C@@H](C)n1c(C)cc(=O)n([C@@H](C)OCC=C)c1=O 1634927 LIWJALROXHOYQH-QWHCGFSZSA-N 294.351 1.761 30 40 CDEB CC(C)CC(=O)N[C@H](C(=O)/N=C1/NCCS1)C(C)C 48222065 BONZAXHUIULMRO-NSHDSACASA-N 285.413 1.392 30 40 CDEB C/N=C(/NCCCCCOC)NCc1ccn(C(C)C)n1 95405815 LOTCNSUONWQLKY-UHFFFAOYSA-N 295.431 1.946 30 40 CDEB Cc1cc(C)n2nc(C(=O)Nc3cccc(C#N)c3)nc2n1 3430443 LWLHGFFNTMEHNS-UHFFFAOYSA-N 292.302 1.865 30 40 CDEB COC(=O)c1cc(C#N)c(N2C[C@H](C)O[C@H](C)C2)nc1C 12953508 AEVIIKRPBZKPEE-AOOOYVTPSA-N 289.335 1.662 30 40 CDEB C=CCNC(=O)CNC(=O)c1cccc(Br)c1 13135222 USPLXKNHISJYTB-UHFFFAOYSA-N 297.152 1.481 30 40 CDEB N#Cc1ccc(C(=O)Nc2nnc3n2CCCC3)nc1 96003321 SEGBSYMGAVMNSU-UHFFFAOYSA-N 268.280 1.133 30 40 CDEB N#CC1(NC(=O)Cn2c(=O)cnc3ccccc32)CCCC1 7717725 DITZGPJHNIVQIB-UHFFFAOYSA-N 296.330 1.349 30 40 CDEB CN(C)C[C@@H]1CN(Cc2cccc(C#N)c2)CCO1 70003950 JUAPWDRRJIMWAZ-OAHLLOKOSA-N 259.353 1.321 30 40 CDEB CC(C)(C)OC(=O)C[C@H]1C[C@H](C=O)OC(C)(C)O1 34610517 JEFQIIXBSQLRTF-NXEZZACHSA-N 258.314 1.827 30 40 CDEB in-vitro CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)O)cc1 218359193 GBHQJIHZKYEXJH-DYEKYZERSA-N 293.344 1.354 30 40 CDEB CC/N=C(/NCC[C@H]1CCCO1)NCCn1cccc1 195546166 ZPYHXBCPCXBRFP-CQSZACIVSA-N 278.400 1.612 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)/C(C)=C/CC[C@]1(C)O[C@@H]21 85693634 RZUCCKARTVHQBW-USNYESRKSA-N 264.321 1.733 30 40 CDEB CC(C)/C(Cl)=N\OC(=O)NN1CCN(C)CC1 97962894 OETTWTBMSDPMNB-UKTHLTGXSA-N 262.741 1.083 30 40 CDEB C#CC[C@H](OC(=O)c1cnc2c(c1)nnn2C)C(C)(C)C 97103240 SMCMZUDPIYEDNU-LBPRGKRZSA-N 286.335 1.958 30 40 CDEB C#C[C@@H](C)OC(=O)c1ccc2c(c1)CCN2C(C)=O 98015914 JRKGKDGRCVVPIG-SNVBAGLBSA-N 257.289 1.774 30 40 CDEB Cc1nnc(NCCNC(=O)OC(C)(C)C)c(C#N)c1C 65200764 NQWVXKMMZFEPTD-UHFFFAOYSA-N 291.355 1.902 30 40 CDEB CCN1C[C@H](C(=O)Nc2ccc(OCC#N)cc2)CC1=O 32816196 KMTFZCILHORMDS-LLVKDONJSA-N 287.319 1.396 30 40 CDEB CN(CCC#N)c1ccc(/C=N/n2cnnc2)cc1 5611299 IHSFDIBHWYADTR-RQZCQDPDSA-N 254.297 1.510 30 40 CDEB CO/N=C1\c2sccc2[C@H](NC(=O)C(F)(F)F)[C@@H]1O 6379034 AIOAAHDGQGMRHM-NZBLTHARSA-N 294.254 1.193 30 40 CDEB Cn1ccnc1N1CCN(c2ccc(C#N)nc2)CC1 750027992 PNDRYIKBGBJLNJ-UHFFFAOYSA-N 268.324 1.013 30 40 CDEB N#Cc1c(N2C(=O)C=CC2=O)sc2c1CCCC2 558889 FSAPLHALRWHHII-UHFFFAOYSA-N 258.302 1.928 30 40 CDEB CCOc1cc(/C=N/NC(=N)S)cc([N+](=O)[O-])c1O 1968539 PTFWTSQQQICWBM-LFYBBSHMSA-N 284.297 1.487 30 40 CDEB N#Cc1ccc(-c2cccnc2)nc1SCC(N)=O 12515124 QXKJNSXWKYKBRV-UHFFFAOYSA-N 270.317 1.593 30 40 CDEB C=C(Cl)CN1CCC[C@H](C(=O)NCC2CC2)C1 47981198 YBDGUENQEJNMKZ-LBPRGKRZSA-N 256.777 1.977 30 40 CDEB COc1ccc(/C=N\c2c(N)nc(S)nc2O)cc1 104198954 SXSRMSYXURAQII-NSIKDUERSA-N 276.321 1.812 30 40 CDEB N#CCn1c(C[n+]2ccccc2)nc2ccccc2c1=O 3336047 HVOSOACUOJJYNM-UHFFFAOYSA-N 277.307 1.256 30 40 CDEB C=CCn1nnc(NC(=O)c2cccc(OCC)c2)n1 10010721 OGZABYGGIWMGFP-UHFFFAOYSA-N 273.296 1.510 30 40 CDEB N#CCN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 3531922 NYJBQUSLKXEWSL-CQSZACIVSA-N 255.277 1.294 30 40 CDEB N#CCN(C1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])s1 65264792 DREVOHXFGVIJTL-UHFFFAOYSA-N 287.322 1.333 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CC1 5517735 GVVLRUBARUKTPI-UHFFFAOYSA-N 289.247 1.358 30 40 CDEB Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CCOC[C@H]1C#N 96486840 CJMMDFLQMWZKLX-BXKDBHETSA-N 276.340 1.271 30 40 CDEB C#CCN(C[C@@H]1CCCO1)S(=O)(=O)CCCCC#N 71890270 KNLSHJVMGUPYIK-ZDUSSCGKSA-N 284.381 1.124 30 40 CDEB Cc1nn(C)cc1C[C@@H](C#N)C(=O)Nc1cccc(O)c1 61720841 XAHCXGCDCIZIRY-NSHDSACASA-N 284.319 1.755 30 40 CDEB COc1ccc(/C(=N\O)[C@H](C)S(C)(=O)=O)cc1 96524505 ADGDBWXLOYRQEL-WYNUBKAASA-N 257.311 1.307 30 40 CDEB C[S@@](=O)CCNC(=O)Nc1ccc(C(C)(C)C#N)cc1 96433985 BIIKYDIJWOIHIA-FQEVSTJZSA-N 293.392 1.988 30 40 CDEB COc1ccccc1-c1nc(C/C(N)=N/O)c(C)o1 96511644 NAUQELOEKQCPEL-UHFFFAOYSA-N 261.281 1.948 30 40 CDEB C/N=C(/NCCCN(C)CC(F)(F)F)N1CCCC1 71799782 WOEPBIDMBNDLBZ-UHFFFAOYSA-N 280.338 1.542 30 40 CDEB CC1(C)c2ccccc2N2CC(=O)N(CC#N)[C@]21C 5261056 SRQBPCFTWFTRJA-OAHLLOKOSA-N 255.321 1.866 30 40 CDEB COc1cc(B2OC(C)(C)C(C)(C)O2)cnc1F 206159610 TYGZKUXVMVFWCL-UHFFFAOYSA-N 253.082 1.529 30 40 CDEB N#Cc1ncn(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)n1 21914849 VRZKIKHRFCGXJX-RYUDHWBXSA-N 273.340 1.331 30 40 CDEB C[C@H]1[C@@H](C)N(C(=O)Nc2ccc(C#N)cc2)CC[S@@]1=O 76938630 GHLUNECJYALVBW-QZXWKGOOSA-N 291.376 1.931 30 40 CDEB CCO[C@H]1N(CC)C(=O)C(C#N)=NN1c1ccc(C)cc1 1408845 LMBGTESPESIALO-HNNXBMFYSA-N 286.335 1.863 30 40 CDEB COC(=O)N1CCC[C@H]1/C(O)=N/c1nc(C(C)C)nn1C 84631048 FJDCFQJIKQQBPA-VIFPVBQESA-N 295.343 1.757 30 40 CDEB C#CCNC(=O)COc1ccc(Br)cc1 9254160 RKUVEYCQAKEPAF-UHFFFAOYSA-N 268.110 1.577 30 40 CDEB CCOc1cccc2c1OCC(C(=O)N(CC#N)CC#N)=C2 65578918 VUYIMFLKTHJOEP-UHFFFAOYSA-N 297.314 1.737 30 40 CDEB CCc1ccc([C@H](C/N=C(/N)NCCOC)N(C)C)cc1 72280327 QPCONMBQZSWPQY-HNNXBMFYSA-N 292.427 1.402 30 40 CDEB N#CC1(C(=O)NCc2ccc3[nH]c(=O)[nH]c3c2)CCCCC1 97107580 PEDVXXKEIXHSFO-UHFFFAOYSA-N 298.346 1.946 30 40 CDEB Cn1cc(CN2CCN([C@@H](C#N)c3ccccc3)CC2)cn1 89755755 NMRSKRQPSPKYLD-KRWDZBQOSA-N 295.390 1.803 30 40 CDEB C#CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O 43867382 QWPVNBACLFLOJI-GFCCVEGCSA-N 261.277 1.779 30 40 CDEB C=CCN1C[C@@H](C(=O)Nc2nc(CC)c(C)s2)CC1=O 72397989 DSVLSAUWXNMYEE-JTQLQIEISA-N 293.392 1.987 30 40 CDEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)CN(C)C)C2 96229998 TVULKDBCJDEWHM-MRXNPFEDSA-N 293.411 1.108 30 40 CDEB N#CCN(CC#N)C(=O)CCCOc1cccc(F)c1 69485817 MLMMROSLQJRGLH-UHFFFAOYSA-N 275.283 1.860 30 40 CDEB CO[C@]1(C)C[C@H](NC(=O)N2CCO[C@H](C#N)C2)C1(C)C 74942699 WOXGXQNZFNQJJN-UHIISALHSA-N 281.356 1.124 30 40 CDEB C=C(C)COC(=O)c1cc(S(=O)(=O)NC)ccc1F 40477648 JXVRGKDVIZQJOH-UHFFFAOYSA-N 287.312 1.467 30 40 CDEB COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)c1cc(C#N)c[nH]1 88362570 AMCUBJLESGRGSX-RYUDHWBXSA-N 289.335 1.738 30 40 CDEB C=CCN(C(=O)c1ccccc1)[C@@H]1CCS(=O)(=O)C1 5059332 HEQPSZMLKOQXJZ-CYBMUJFWSA-N 279.361 1.502 30 40 CDEB FC(F)(F)c1ccccc1/C=N/Nc1nnn[nH]1 4559494 VBDZCHVUTUPIRB-WLRTZDKTSA-N 256.191 1.665 30 40 CDEB C[C@H]1CN(C(=O)COc2ccccc2C#N)CCO1 11216926 MQRIHVOTHXESRT-NSHDSACASA-N 260.293 1.184 30 40 CDEB N/C(=N/Cc1ccccc1Br)N1CCOCC1 97001246 PKTIXDSUEUONBM-UHFFFAOYSA-N 298.184 1.596 30 40 CDEB C=CCN1CCC[C@]12CCCN(C(=O)CC1(O)CCC1)C2 1614934117 NAIQCKOYNXTDLN-INIZCTEOSA-N 292.423 1.935 30 40 CDEB N#CC(C#N)C(C#N)(C#N)CC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2 4125457 RJDFKPNYGPPVGO-DMDPSCGWSA-N 264.288 1.855 30 40 CDEB N#Cc1ccc(N2CCN(c3ncc(F)cn3)CC2)nc1 179052439 ZZEYOGPPHFXDHS-UHFFFAOYSA-N 284.298 1.209 30 40 CDEB CN1CCCCC/C1=N/S(=O)(=O)c1cccc(N)c1 100269798 FWKBSTOSBAALMT-SQFISAMPSA-N 281.381 1.862 30 40 CDEB in-vitro CNC(=O)[C@H]1S/C(=N\Cc2ccccc2)N(C)N=C1C 102215555 RXQSQZYOTJLCGM-XQTVBXIXSA-N 290.392 1.712 30 40 CDEB N#CC1(NC(=O)CN2CCOCC2)CCCCCC1 22841555 DOEIYBAJHWGIFC-UHFFFAOYSA-N 265.357 1.051 30 40 CDEB COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)c1 6855348 DKTUTQLTWKSWDU-CYBMUJFWSA-N 286.287 1.503 30 40 CDEB CC(C)(C)[C@H](C#N)NC(=O)c1cc([N+](=O)[O-])ccc1O 97052678 POEYAIBBDYYMDQ-NSHDSACASA-N 277.280 1.968 30 40 CDEB CN(CC(=O)NCCC#N)Cc1ccc(Cl)s1 48250943 OHIFDGPRHVCJAK-UHFFFAOYSA-N 271.773 1.863 30 40 CDEB NC(=S)N/N=C/C(=C\Nc1ccccc1)[N+](=O)[O-] 104295607 XZBKKILPLFPMQU-KTKDNUBYSA-N 265.298 1.036 30 40 CDEB COc1cc(C(=O)/C(C)=N\O)cc(OC)c1OC 104095729 GDDFFGKJUWENRF-QPEQYQDCSA-N 253.254 1.745 30 40 CDEB CN1CCc2c(C#N)c(N3CCCCC3)n3cnnc3c2C1 13686464 HRZBEVCFNNHKHB-UHFFFAOYSA-N 296.378 1.579 30 40 CDEB C#CCN1CCC(C(=O)NCCN2CCC[C@@H](C)C2)CC1 65407700 LTUVRCKYVKKEFO-OAHLLOKOSA-N 291.439 1.180 30 40 CDEB NC(=S)/C(=N/Nc1ccc(F)cc1)C(=O)N1CCCC1 16948526 AVGAUNFQXLLLJO-BOPFTXTBSA-N 294.355 1.502 30 40 CDEB CC[C@@H](C#N)NC(=O)C1=NO[C@H](c2ccccc2)C1 69570692 ZWPKGHROAWGUHY-AAEUAGOBSA-N 257.293 1.922 30 40 CDEB C[C@H](C(=O)N[C@H](C#N)[C@@H]1CCOC1)N1CCCCCC1 73267607 IGGOLRVNHKYKKW-MGPQQGTHSA-N 279.384 1.296 30 40 CDEB C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1ccco1 96060492 XOPCCTPQVCSMOP-AWEZNQCLSA-N 288.351 1.710 30 40 CDEB N#Cc1ccc(CNCC2CCN(CCO)CC2)c(F)c1 75602797 FEEXVXVYBUHIDO-UHFFFAOYSA-N 291.370 1.491 30 40 CDEB COc1c(/C(=N\O)[C@@H](C)[N+](=O)[O-])cc2c(c1OC)OCO2 15084025 JMOZPNCDPGTBQG-PYWGGSMGSA-N 298.251 1.276 30 40 CDEB CN(C)CC(CN(C)C)C(=O)/C=C/c1ccc(O)cc1 1581524 QOUBEALVRUOYCO-JXMROGBWSA-N 276.380 1.714 30 40 CDEB C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)CN(C)C(C)C 1565551065 JBZIEDVJDHXKAI-BFHYXJOUSA-N 266.385 1.519 30 40 CDEB CCN(CC)c1ccc(/C=N\Nc2nnn[nH]2)c(OC)c1 30734464 VZYUNGKSAIKERD-ZROIWOOFSA-N 289.343 1.501 30 40 CDEB CC1(C)C[C@@]2(C=CC(=O)c3ccccc32)/C(=C\C(N)=O)N1 102781003 MPRYOHLQYPZUDV-RKCSUWQLSA-N 282.343 1.818 30 40 CDEB CC(=O)N1CCC(C(=O)NCC#Cc2ccccc2)CC1 32899016 JCLBAPKIXOIZCA-UHFFFAOYSA-N 284.359 1.413 30 40 CDEB O=c1ccc(-c2ccccc2)nn1C/C(O)=N/c1ncn[nH]1 52555845 WHIXDPJXQWGXMG-UHFFFAOYSA-N 296.290 1.317 30 40 CDEB Cc1ccc(S(=O)(=O)N2CCC(=NO)CC2)cc1 12505160 XNYUJPALTFDUNZ-UHFFFAOYSA-N 268.338 1.610 30 40 CDEB COc1ccc(N(C)CC(=O)N(C)CCC#N)cc1OC 58277539 DGCDYFPWDPAASS-UHFFFAOYSA-N 291.351 1.512 30 40 CDEB Cc1nn(Cc2cc(C#N)ccc2F)c(=O)c(C#N)c1C 29889617 YEOISIKJKKNILX-UHFFFAOYSA-N 282.278 1.791 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)NCC(C)C 3439312 PAFVKWZNTLTLJN-UHFFFAOYSA-N 262.309 1.718 30 40 CDEB C=C(Br)Cn1cc(C(=O)OC)cc(C#N)c1=O 48834514 STNCRFVKJPYFNM-UHFFFAOYSA-N 297.108 1.415 30 40 CDEB CN1NC(=N)/C(=N\Nc2ccc(Br)cc2)C1=N 3767462 SLGBUBUKEILDTA-GBVPVGIZSA-N 295.144 1.622 30 40 CDEB CCNc1ccc(C#N)cc1NS(=O)(=O)c1cnc[nH]1 95412889 CWAWAZQVEHBIEY-UHFFFAOYSA-N 291.336 1.514 30 40 CDEB COC(=O)[C@@H](NC(=O)c1cccc(C#N)c1)C(C)C 14903508 DJDWPJCDOCFVPK-LBPRGKRZSA-N 260.293 1.486 30 40 CDEB N#CC1(NC(=O)CSc2ncccn2)CCCC1 6913691 MINJXENTABPTBY-UHFFFAOYSA-N 262.338 1.521 30 40 CDEB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(C#N)cc1 28422557 XLNWQJSTTVMUNP-GFCCVEGCSA-N 287.344 1.524 30 40 CDEB C1CO[C@@H](COCCN/C(=N/C2CC2)NC2CC2)C1 95405751 QYEAHZXBUUFBJV-CYBMUJFWSA-N 267.373 1.042 30 40 CDEB Cc1nnc(SCc2ccc(C#N)cc2)n1CC(N)=O 69617359 MRYVAEZNYDSPEP-UHFFFAOYSA-N 287.348 1.236 30 40 CDEB C=CCS(=O)(=O)NC(=O)CCc1cc(C)cc(C)c1 95991802 LWFHLEDKLDGPLI-UHFFFAOYSA-N 281.377 1.868 30 40 CDEB O=c1c2ccccc2nc(O)n1N=Cc1ccco1 409351685 UWFQLLXBOKAMHL-UHFFFAOYSA-N 255.233 1.577 30 40 CDEB COc1ccc([C@@H]2NC(=NC#N)NC(C)=C2C(C)=O)cc1 408729539 CGNYMVUZRXMWSN-AWEZNQCLSA-N 284.319 1.629 30 40 CDEB CC(=O)c1cnc2c(C#N)cnn2c1/C=C/N(C)C 49772144 RXHMVARXJUQXDK-SNAWJCMRSA-N 255.281 1.336 30 40 CDEB O=C(C#Cc1ccccc1)NCCc1nnc2n1CCCC2 134034576 DKGVBNRKWIBCHN-UHFFFAOYSA-N 294.358 1.325 30 40 CDEB N#Cc1ncn(CCCOCCc2ccccc2)n1 48374073 QHNLYEHQFWPKDO-UHFFFAOYSA-N 256.309 1.799 30 40 CDEB CCCCCCN1C(=O)[C@@H]([N+](=O)[O-])[C@H]2C[C@H]1[C@@H]1OC[C@H]2O1 100741794 WRSQMKVZNKWHLO-BYNIDDHOSA-N 298.339 1.184 30 40 CDEB biogenic Nc1ncnc(N/N=C/c2ccc(F)cc2)c1[N+](=O)[O-] 5446781 CEGZTVQIRDVATC-FZSIALSZSA-N 276.231 1.552 30 40 CDEB C[C@H](NC(=O)c1ccc(O)nn1)c1ccc(C#N)cc1 31437815 CGZLEOMXKUIMAR-VIFPVBQESA-N 268.276 1.545 30 40 CDEB N#C/C(=N\Nc1ccc(F)cc1)C(=N)N1CCOCC1 67799 HHFUMGUGOSFEBF-JAYOHMJJSA-N 275.287 1.427 30 40 CDEB N#CCn1cnc2c(cnn2-c2ccccc2)c1=O 158833 XERSRZBBPCHBNF-UHFFFAOYSA-N 251.249 1.106 30 40 CDEB C=CCNC(=O)COC(=O)c1ccc(Br)cc1 3314663 YPYOMBXTXMLEMP-UHFFFAOYSA-N 298.136 1.908 30 40 CDEB CCSc1sc2c(O)[nH]c(=O)nc2c1C#N 4987646 SLZBWMHBEFYMIA-UHFFFAOYSA-N 253.308 1.674 30 40 CDEB C=C(Cl)COC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 100445633 JDQQHYBAWBPWFX-IMSYWVGJSA-N 256.685 1.805 30 40 CDEB CC(=O)N1CC[C@@H](NCc2cc(C#N)n(C)c2C)[C@H](C)C1 89536567 YRLVAHFKAVQHIP-BDJLRTHQSA-N 288.395 1.552 30 40 CDEB C[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)[C@@H](C)CO1 28058048 JDLLDXDHKPYDDU-QWRGUYRKSA-N 280.349 1.356 30 40 CDEB Cc1cc(NC(=O)CO/N=C(\N)c2ccc(F)cc2)no1 29464555 SZQSUEKJDNEEBS-UHFFFAOYSA-N 292.270 1.398 30 40 CDEB COc1ccc(/C(C)=N/Nc2nnc(S)[nH]2)cc1 5895920 IPAKKCCVJXATBA-NTUHNPAUSA-N 263.326 1.938 30 40 CDEB C[C@H]1SC(N/N=C/c2ccc([N+](=O)[O-])cc2)=NC1=O 16676894 VZZLYQBNZLZKQA-LFKKQGMHSA-N 278.293 1.536 30 40 CDEB C=CCNC(=O)COCC(=O)Nc1ccc(F)cc1 9668359 GYZJSPPAYBXMJK-UHFFFAOYSA-N 266.272 1.083 30 40 CDEB CN(CC#N)S(=O)(=O)c1ccc(OCC(F)F)cc1 95939296 KJVBBEOPQGGMHH-UHFFFAOYSA-N 290.291 1.475 30 40 CDEB C#CCOc1ccc(Br)nc1C(=O)O 218312962 SCMQDLHSFHWNFM-UHFFFAOYSA-N 256.055 1.554 30 40 CDEB COc1ccc(COc2nn(C)c(N)c2C#N)cc1 225829608 AXKIWAATPGIKFV-UHFFFAOYSA-N 258.281 1.462 30 40 CDEB C=C(Br)CN(C)[C@@H]1CCC[C@@H]1S(C)(=O)=O 95432209 AYWPQRCGKBEFNC-ZJUUUORDSA-N 296.230 1.793 30 40 CDEB N#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccc2c(c1)CCC2 17124984 FHKACPDLPRVAKK-RYUDHWBXSA-N 271.345 1.360 30 40 CDEB C=CCNC(=S)NC1=NN(c2ccccc2)CC1 4532248 DKCDCZBFIBUAAL-UHFFFAOYSA-N 260.366 1.860 30 40 CDEB C#CCNC(=O)[C@@H](C)N(C)Cc1ccc(Br)o1 30973993 HUHATUKWVLMCTA-SECBINFHSA-N 299.168 1.612 30 40 CDEB C=CCOc1c(/C=N\NC(N)=S)cccc1OC 13582745 SRJIDTXMAACJEU-ZSOIEALJSA-N 265.338 1.427 30 40 CDEB C=CCNC(=O)CN(c1ccccc1C)S(C)(=O)=O 7523999 ZCTSHXUEYFMVKT-UHFFFAOYSA-N 282.365 1.063 30 40 CDEB CC(C)(C)OC(=O)N1CC[C@H](Cn2cnc(C#N)n2)C1 84200048 SUDXEIDSPASZAL-JTQLQIEISA-N 277.328 1.407 30 40 CDEB COC(=O)C(=O)/C=C(\O)c1ccc(OC)cc1O 100956212 GGPFUAXKGTVSRB-POHAHGRESA-N 252.222 1.042 30 40 CDEB CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-] 4314040 CSXZOGWWQNYZQR-GFCCVEGCSA-N 268.338 1.836 30 40 CDEB C=CC/N=C(\NCc1ccco1)NC[C@H]1CCCO1 65502929 TXUBBTLVVNZQNL-CYBMUJFWSA-N 263.341 1.680 30 40 CDEB CCOC(=O)/C(C)=N\Nc1ccc2c(c1)N(C(C)=O)CC2 16101886 LNOQBMRXQLVMSM-YBEGLDIGSA-N 289.335 1.947 30 40 CDEB C[C@@]1(C2CC2)NC(=O)N(Cc2ccccc2C#N)C1=O 8429528 DZEWYKHLNPYAOA-HNNXBMFYSA-N 269.304 1.779 30 40 CDEB N/C(Cc1ccccc1)=N/O[C@@H]1CCN(C2CC2)C1=O 75093874 MIXFDAUCFNUQJR-CYBMUJFWSA-N 273.336 1.281 30 40 CDEB C[C@@H](C#N)Oc1ccc(CNC[C@H]2CN(C)CCO2)cc1 75584171 WVQZTZPBQLHKPV-BBRMVZONSA-N 289.379 1.398 30 40 CDEB C[C@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 217432719 IUJJKQHHRIGGGK-DLTLXFJOSA-N 294.310 1.781 30 40 CDEB CCN1CCC[C@@H]1CN/C(N)=N/Cc1ccccc1OC 69705424 JVJQSHROCSLHRS-CQSZACIVSA-N 290.411 1.584 30 40 CDEB Cc1ccc(-c2cc(C(=O)O)c(=O)n(CC#N)n2)cc1C 225963743 FEWSIYPXBQRBIA-UHFFFAOYSA-N 283.287 1.749 30 40 CDEB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)CO)cc1 252516002 PFDMROVKLDUMQW-FRRDWIJNSA-N 265.334 1.008 30 40 CDEB CC(C)(C=NO)N(O)/C=C\[N+](=O)C(C)(C)C=NO 1083084130 BUCUSVRRMZPHGI-OTHUDHOGSA-O 259.286 1.405 30 40 CDEB Cc1noc(Cl)c1CCC(=O)N1CCOC[C@H]1C#N 76042324 UFUYDBORUBOOFG-SECBINFHSA-N 283.715 1.320 30 40 CDEB Cc1nc(C#N)c(C#N)n1Cc1cccc(C(N)=O)c1 155258043 HQZFHSLZEWZHOI-UHFFFAOYSA-N 265.276 1.082 30 40 CDEB CCCCN1CCOB(c2cccc(F)c2F)OCC1 209773056 LITMYZDEPJJUNZ-UHFFFAOYSA-N 283.127 1.809 30 40 CDEB C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H]3[C@H](C)C[C@@H](O)[C@H]12 253388442 VNVJJYZZBJKJFF-XMPBJOIFSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro COc1ccc(/C=N/Nc2ccc3nnc(C)n3n2)cc1 4717940 QCOQCSSCLJMFPG-OQLLNIDSSA-N 282.307 1.887 30 40 CDEB CN1C(=O)N[C@@](C=O)(CCc2ccc(Cl)cc2)C1=O 1600200 QGTBEGKSYICSIH-CYBMUJFWSA-N 280.711 1.392 30 40 CDEB CCC/C(=N\O)S(=O)(=O)c1ccc(NN=O)nc1 104240675 ZASOQELDLTUFBP-FMIVXFBMSA-N 272.286 1.536 30 40 CDEB Cn1ncnc1SCCOc1cccc(C#N)c1 97375627 OSJVGPCNOWFCPZ-UHFFFAOYSA-N 260.322 1.858 30 40 CDEB N#Cc1c2c(c(O)[nH]c1=O)CN(C1CCCCC1)CC2 9331979 UNZQLMCCQZDINO-UHFFFAOYSA-N 273.336 1.643 30 40 CDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1C1CC1 7424978 QFBCBOOMYFWSBL-UHFFFAOYSA-N 254.293 1.237 30 40 CDEB C#CCNC(=O)N1C[C@H](c2ccc(F)cc2)O[C@H](C)C1 80570622 SSSPASQDQHHXAP-BXUZGUMPSA-N 276.311 1.930 30 40 CDEB COC(=N)CCSCc1csc(N=C(N)N)n1 22062945 ZTEHTGMWGUKFNE-UHFFFAOYSA-N 273.387 1.295 30 40 CDEB in-vitro C#CCOc1ccc(F)cc1NC(=O)NC[C@H](O)C(C)C 96435306 NDRUWMUQSRHOTK-ZDUSSCGKSA-N 294.326 1.976 30 40 CDEB Cc1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)n1N 22024859 KFFXRGCPYFFGSQ-UHFFFAOYSA-N 276.281 1.231 30 40 CDEB CCC(=O)O/N=C(\N)Cn1nc(C(F)(F)F)cc1C 36612066 JVMVXCBHQKYNJD-UHFFFAOYSA-N 278.234 1.436 30 40 CDEB CO[C@]1(C)C[C@@H](NS(=O)(=O)CCCCC#N)C1(C)C 74975627 ORIYUBOPAPVMED-DGCLKSJQSA-N 288.413 1.803 30 40 CDEB CCCn1c(C#N)cc(N)c1N1CCN(CC)CC1 225869523 YZARPSTXKGYBKJ-UHFFFAOYSA-N 261.373 1.494 30 40 CDEB N#Cc1cc(NC(=O)C(F)(F)F)ccc1N1CCOCC1 226280214 WOSYUVGRXQAPEA-UHFFFAOYSA-N 299.252 1.896 30 40 CDEB C#CCN/C(=N\CC)NCCc1ccc2c(c1)CCO2 96445614 QTRDHZWWVCGTMC-UHFFFAOYSA-N 271.364 1.352 30 40 CDEB CC(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F 261507427 ILGDQVUQYTZURM-UHFFFAOYSA-N 293.147 1.761 30 40 CDEB C[C@H]1CN(C(=O)CN(CCC#N)CC2CC2)C[C@@H](C)O1 96448408 PBHVDVYAAUONKX-BETUJISGSA-N 279.384 1.248 30 40 CDEB N=C(N)S[C@@H]1Sc2ccccc2N(O)C1=O 16524871 BMHOGVOZNNRDAQ-QMMMGPOBSA-N 255.324 1.467 30 40 CDEB C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 17843351 JZDLUGHTWJFKIW-BBRMVZONSA-N 283.375 1.858 30 40 CDEB N#Cc1cccc(C(=O)N2CC(Oc3nccs3)C2)c1 208029778 BVFYHTJSCGZZHM-UHFFFAOYSA-N 285.328 1.918 30 40 CDEB CCOC(=O)C1=C(OCC#N)[C@H]2C=C(C)C=C[C@H]2N=C1 4107066 KFXKFHKVIHXPRW-WCQYABFASA-N 272.304 1.929 30 40 CDEB Cn1nc(C(=O)Nc2ccc(CC#N)cc2)ccc1=O 14245622 YRFYZOPQBQUDGN-UHFFFAOYSA-N 268.276 1.099 30 40 CDEB CC(C)[C@H](CN=C(N(C)C)N(C)C)N1CCCC1 72272428 QQOJSFWCKUHTLZ-ZDUSSCGKSA-N 254.422 1.586 30 40 CDEB Cc1ccnc2nc(C(=O)OCc3ccccc3C#N)nn12 7181922 BHAOIAQBMWURPA-UHFFFAOYSA-N 293.286 1.661 30 40 CDEB C#CCNC(=O)CN(C)[C@H]1C[C@@H](OCC)C12CCCC2 71920958 FHBNCDBIVQBHMJ-UONOGXRCSA-N 278.396 1.405 30 40 CDEB N#Cc1ccc(N2CCC[C@H]2Cn2cncn2)nc1 69601604 LXYKPXSCFVHKEY-LBPRGKRZSA-N 254.297 1.214 30 40 CDEB COC(=O)[C@H]1CN([C@@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 89496857 FGOFVLDOQGBCPG-TYNCELHUSA-N 288.347 1.882 30 40 CDEB Cc1cc(=O)[nH]c(N/N=C\c2ccc(N(C)C)cc2)n1 31666688 PKVBNSPFUUAKKG-DHDCSXOGSA-N 271.324 1.590 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C1(C#N)C#N 218318181 CXCDZQGYXJZECS-WDEREUQCSA-N 280.736 1.884 30 40 CDEB C#CCNC(=O)N1CC[C@@H](C)N(Cc2ccccc2)CC1 98013994 PZLKZGGTZCFXRR-OAHLLOKOSA-N 285.391 1.926 30 40 CDEB CCNC(=NC[C@@H]1COC2(CCCC2)O1)NCC 97230607 DUNJAHJNUWRNES-LLVKDONJSA-N 255.362 1.247 30 40 CDEB COc1ccccc1[C@@H](C)C/N=C(/N)N1CCOCC1 97212340 VRGHUONPNPRYEE-LBPRGKRZSA-N 277.368 1.446 30 40 CDEB CCN1C(=O)CS/C1=N/S(=O)(=O)c1ccc(C)cc1 6113359 ZPAHEZCYLXAFBT-OUKQBFOZSA-N 298.389 1.635 30 40 CDEB N#CCC(=O)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F 5008191 WBVQGOPHIMCBSN-GMSGAONNSA-N 275.230 1.539 30 40 CDEB COc1cc(/C=N/Nc2nonc2N)c(OC)c(OC)c1 16194664 HYXCHSKULOJQMF-MKMNVTDBSA-N 293.283 1.124 30 40 CDEB C#CCCNC(=O)c1ccc(O[C@H]2CCOC2)nc1 225710814 QAUPGZFRSSCYIE-LBPRGKRZSA-N 260.293 1.002 30 40 CDEB N#Cc1cccc(C(=O)N2Cc3cncnc3C2)c1 96025438 WISFZXQJHQHMHB-UHFFFAOYSA-N 250.261 1.504 30 40 CDEB C=CCNC(=O)C(=O)Nc1cccc(Cl)c1C 5251329 UYPBYWVJVKWUBR-UHFFFAOYSA-N 252.701 1.889 30 40 CDEB CCCn1nc(C(=O)OCc2ccc(C#N)cc2)ccc1=O 21243499 NHFRZWMXHAPABQ-UHFFFAOYSA-N 297.314 1.882 30 40 CDEB O=S(=O)(O)C1=C/C(=N/Cl)C=C/C1=N\Cl 104224410 INQDWUKHDGDYES-LUZURFALSA-N 255.082 1.518 30 40 CDEB CC1=C2[C@H](CC1=O)[C@@H](O)[C@@H]1[C@H](C)C(=O)O[C@@H]1C[C@H]2C 104056042 ONBOKCYOFJJLFE-XNFBEYDSSA-N 264.321 1.470 30 40 CDEB CCCC1=NN2C(=NC(=O)C/C2=N\C(C)=O)S1 100925448 PTXCMGAFXGRZPA-YRNVUSSQSA-N 252.299 1.380 30 40 CDEB Cc1noc([C@@H](C)N2CCN(c3ccc(C#N)cn3)CC2)n1 60480716 XTJBYHXSYSBLJP-LLVKDONJSA-N 298.350 1.528 30 40 CDEB C[C@@H](N)[C@H]1CCCCN1S(=O)(=O)c1cccc(C#N)c1 63194121 WTAKGBNSJRYYQL-BXUZGUMPSA-N 293.392 1.449 30 40 CDEB COc1cc(C=Nn2cnnc2)cc(OC)c1OC 14137942 LDBJZBWMJQHBQD-UHFFFAOYSA-N 262.269 1.186 30 40 CDEB C=CCNC(=O)c1ccc(N[C@H]2CCC[C@@]2(C)CO)nc1 84673415 HHPBKQAFFNKVCT-BBRMVZONSA-N 289.379 1.960 30 40 CDEB N#CCN1C(=O)N[C@@]2(CCCc3sccc32)C1=O 5680333 ASTVUGOETYDLTN-GFCCVEGCSA-N 261.306 1.355 30 40 CDEB N#CCCCSc1nnnn1-c1ccc(O)cc1 7036060 QNHAVPDSFGZOFX-UHFFFAOYSA-N 261.310 1.764 30 40 CDEB C=C(C)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 8733996 IRIASRFLGYAMDP-OAHLLOKOSA-N 272.304 1.792 30 40 CDEB C#Cc1cccc(NC(=O)N[C@@H](C)[C@@H](CO)SC)c1 76018899 QLAATLPBRZZDMT-GXFFZTMASA-N 278.377 1.902 30 40 CDEB C#CCNC(=O)c1nnn(-c2ccc(C)cc2)c1C 49085391 AZBYJNSOYYVKCX-UHFFFAOYSA-N 254.293 1.247 30 40 CDEB CC1=C(C)CN(/C(O)=N/Cc2ccnc(N(C)C)n2)CC1 330280960 TYMSJZVWMJJHSL-UHFFFAOYSA-N 289.383 1.999 30 40 CDEB C=CCNC(=O)c1ccc(=O)n(-c2ccccc2)c1 96192046 QHLDZLMNDMMUHV-UHFFFAOYSA-N 254.289 1.753 30 40 CDEB CC[C@@H](/C(=N/O)c1cccc(N)c1)S(=O)(=O)CC 96524605 HRSPSRWKDWDZPX-DLGQCPFBSA-N 270.354 1.660 30 40 CDEB N#Cc1ccc(C(=O)N[C@@H]2CCc3[nH]c(=O)ccc3C2)cc1 96086832 GDGQRXPYXGYWBL-CQSZACIVSA-N 293.326 1.534 30 40 CDEB C=CCN1CC[C@@H](N(C)c2nc(C)cc(C)n2)C1=O 241213393 KOLWXISPMATCKB-GFCCVEGCSA-N 260.341 1.317 30 40 CDEB C=CCNC(=O)CN1CCC[C@H](CN2CCCCCC2)C1 69596928 DVBARXGXGABDIX-MRXNPFEDSA-N 293.455 1.877 30 40 CDEB C[C@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(CC#N)C1=O 40538752 ZHUUBEAVQPZQFH-GFCCVEGCSA-N 297.236 1.996 30 40 CDEB CN(Cc1ccc2c(c1)OCCO2)c1nccc(C#N)n1 590684533 JJQGDQZBSFKEPZ-UHFFFAOYSA-N 282.303 1.756 30 40 CDEB Cc1ccc(NC2=C([N+](=O)[O-])CS(=O)(=O)/C2=N\O)cc1 16293211 SFOUVAWEPVPWSC-QBFSEMIESA-N 297.292 1.111 30 40 CDEB CSCC[C@@H](O)CNC(=O)c1cccc(C#N)c1 1775967538 VSACKMSZMJELGG-GFCCVEGCSA-N 264.350 1.402 30 40 CDEB N#CC1(NC(=O)c2ccc3c(c2)OCO3)CCCC1 40215072 DZMQKVZSIAWCDH-UHFFFAOYSA-N 258.277 1.981 30 40 CDEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cnn(C)c1 40512486 WHKYJUATTUZIDC-SNVBAGLBSA-N 270.292 1.698 30 40 CDEB CCNc1nc(NC(C)C)nc(ON=C(C)C)n1 347829 XUTPCLFHCSYZQU-UHFFFAOYSA-N 252.322 1.898 30 40 CDEB C=CCNC(=S)Nc1cccc(C(=O)OC)c1 3171231 JZVSNBDGSQYZMI-UHFFFAOYSA-N 250.323 1.946 30 40 CDEB COC(=O)c1cc(C#N)c(=O)n(Cc2cccc(F)c2)c1 25963364 XZORFPSXRKJOKS-UHFFFAOYSA-N 286.262 1.694 30 40 CDEB O=C(C[N+]12CCC(CC1)[C@H](O)C2)c1ccc([N+](=O)[O-])cc1 1906600 FJBTYBSYEYVQHH-YAJUMTOWSA-N 291.327 1.379 30 40 CDEB CC[C@@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2C 101191873 MDEREIJXLWDTJX-FIQUKUQUSA-N 258.281 1.699 30 40 CDEB CC(=O)N1C(C)(C)C=C(COS(C)(=O)=O)C1(C)C 22047642 HKGUPHQKSUFHMO-UHFFFAOYSA-N 275.370 1.308 30 40 CDEB in-vitro N#Cc1ncn(C[C@H](O)CO[C@H]2CCCc3ccccc32)n1 95438905 XIBUBIVPDLNXBX-ZFWWWQNUSA-N 298.346 1.605 30 40 CDEB C=CCNC(=O)CNC(C)(C)c1ccc2c(c1)OCO2 58345568 HFYGASQIZHENPY-UHFFFAOYSA-N 276.336 1.542 30 40 CDEB CCOC(=O)CO/N=C\C1=CC(=O)[C@@H]2C[C@@H]1C2(C)C 102932877 KLTWOVVNRHJQKX-QDLSESRGSA-N 265.309 1.723 30 40 CDEB Cc1ccc2c(=O)c(/C=N/c3nc[nH]n3)coc2c1 13109267 RVWSKRAHTOOZAF-LHHJGKSTSA-N 254.249 1.970 30 40 CDEB CCOC(=O)/C(C#N)=N/Nc1ccccc1[N+](=O)[O-] 4293312 XVBIIFGQJLUPRR-NTEUORMPSA-N 262.225 1.449 30 40 CDEB CCCNC(=O)[C@@H](C)Oc1ccc(C#N)c(F)c1 96462596 GZEOVBJEESYZQZ-SECBINFHSA-N 250.273 1.991 30 40 CDEB Oc1ccccc1/C=N/Nc1nnnn1-c1ccccc1 17128728 ZEXXXDWXUUGHAV-XNTDXEJSSA-N 280.291 1.814 30 40 CDEB N#Cc1ncn(Cc2ncn(-c3ccccc3)n2)c1C#N 97146208 SJCOOLMAFUHUBS-UHFFFAOYSA-N 275.275 1.255 30 40 CDEB C=C(C)CSCC(=O)N[C@@H](C(=O)NC)c1ccccc1 89914065 DCGPDSWEVHEZAW-CQSZACIVSA-N 292.404 1.899 30 40 CDEB C=CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl 35101469 NSHRTVRDNCPKPW-UHFFFAOYSA-N 276.701 1.713 30 40 CDEB CN1CCCCC/C1=N/S(=O)(=O)c1ccc(N)cc1 33985089 VIUXQTIZQWJGKF-SQFISAMPSA-N 281.381 1.862 30 40 CDEB CC[C@H](C)CS(=O)(=O)/N=C(\O)CCc1cnn(C)c1 79029167 ATWXYHMOAWVCSN-JTQLQIEISA-N 287.385 1.685 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2CCN(CC)CC 96065766 FLQSBJPHNJHMMM-ARFHVFGLSA-N 282.428 1.763 30 40 CDEB CCc1ccc(-n2nc(C#N)c(N3CCOCC3)n2)cc1 256047677 NYVISMBROZNQLV-UHFFFAOYSA-N 283.335 1.538 30 40 CDEB CCN(CC)c1nn(-c2ccc(OC)cc2)nc1C#N 256048435 SYGZOKLUJFLTNT-UHFFFAOYSA-N 271.324 1.994 30 40 CDEB C=CC[C@H](CC)NC(=O)N[C@@H](C)CN1CCN(C)CC1 252483746 FHUKGRPJOVBFOG-KBPBESRZSA-N 282.432 1.276 30 40 CDEB N#Cc1ccc(OCC(=O)N2CCN(C3CC3)CC2)cc1 48995707 UGZKNHONHVTVRQ-UHFFFAOYSA-N 285.347 1.244 30 40 CDEB N#Cc1ccc(S(=O)(=O)Nc2nncs2)cc1 19814525 YIDXALQDGYBETO-UHFFFAOYSA-N 266.307 1.211 30 40 CDEB C=CCCC(=O)N1CC[C@@H](Oc2ccnc(C)n2)C1 585147172 UCCNGWSGLGYJEN-GFCCVEGCSA-N 261.325 1.731 30 40 CDEB N#Cc1ccccc1NC(=O)CCN1CCC[C@H](O)C1 32870726 ZKNTYKYBZGFEHI-ZDUSSCGKSA-N 273.336 1.344 30 40 CDEB N#Cc1cccc(C(=O)NC[C@]2(O)C=CCCC2)c1 606440327 DEQGTEPYCCRRPV-HNNXBMFYSA-N 256.305 1.759 30 40 CDEB NC(=S)N/N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1 48067 LPALSPJIVLSVLZ-PVZSKWTFSA-N 284.728 1.994 30 40 CDEB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC#N 32954685 LMLUTNMAGCNAQS-CQSZACIVSA-N 274.320 1.437 30 40 CDEB N#CCc1c(C#N)c(N)nc(N2CCCC2)c1C#N 12580737 QOIDVKYCLCYPMD-UHFFFAOYSA-N 252.281 1.073 30 40 CDEB CC[C@H](O)CN(CC(=O)NCCC#N)c1ccccc1 58341325 XFUPTPYLPGOADB-AWEZNQCLSA-N 275.352 1.294 30 40 CDEB N#CCNC(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1 58431119 UBTFZSYKYAEPKY-FPYGCLRLSA-N 269.304 1.232 30 40 CDEB CCOC(=O)NC(=O)CSc1nc(C)cc(C)c1C#N 2343997 UWKDYAQABYPMTM-UHFFFAOYSA-N 293.348 1.935 30 40 CDEB C=CCNc1nc(C(=O)OCC(=O)NC2CC2)cs1 3527983 MQHPTONLLADHHA-UHFFFAOYSA-N 281.337 1.176 30 40 CDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCSCC1 49033625 IQKKBXUFBUOJGG-LLVKDONJSA-N 276.361 1.901 30 40 CDEB CC[C@@H](C#N)NC(=O)Cn1cccc(C(F)(F)F)c1=O 65624507 ANYKQDFMEVDCBN-QMMMGPOBSA-N 287.241 1.285 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H]1C[C@H]1C 6640638 QHQPCIZCMMZYFN-NRUUGDAUSA-N 252.314 1.240 30 40 CDEB C=CCNC(=O)[C@H](C)n1nnc(-c2cccc(F)c2)n1 15394493 GYFNUUQMJPJOAF-VIFPVBQESA-N 275.287 1.342 30 40 CDEB C=CCNC(=S)Nc1ccc2ncnc(O)c2c1 408993078 BZHWAPHERIPGMW-UHFFFAOYSA-N 260.322 1.808 30 40 CDEB Cc1cn2c(n1)CC[C@H](Nc1ccc(C#N)nc1)C2 195575170 GDADTNHQWRHDTG-ZDUSSCGKSA-N 253.309 1.885 30 40 CDEB COCCn1nc(Cc2ccccc2)c(C#N)c1N 225837788 XFQZRUSWNKLMOT-UHFFFAOYSA-N 256.309 1.574 30 40 CDEB C=CCN1CC[C@]2(CCCN(C(=O)[C@@H]3CCOC3)C2)C1=O 96224119 AYSSCRFCDIGGJP-CJNGLKHVSA-N 292.379 1.050 30 40 CDEB C=CCNC(=O)[C@]1(C)CC(c2ccc(OC)cc2)=NO1 96192834 RJBUAZXAYBVCSE-HNNXBMFYSA-N 274.320 1.881 30 40 CDEB CC(C)(C)OC(=O)N1CCC[C@@H](COCC=O)C1 96675804 DIOSHNTXPLOIBB-LLVKDONJSA-N 257.330 1.849 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1C#N 242750356 ZNGLPYVIUIMOSE-XXILOJSOSA-N 265.290 1.065 30 40 CDEB C[C@H](C#N)CNc1ccc2nnc(C(F)(F)F)n2n1 72307609 DKECSFPKTBTMCP-ZCFIWIBFSA-N 270.218 1.715 30 40 CDEB CSC[C@](C)(O)CNC(=O)c1cccc(C#N)c1 75157221 UVQQDCDJSVUNFB-CYBMUJFWSA-N 264.350 1.402 30 40 CDEB COc1nc(SC)ncc1B1OC(C)(C)C(C)(C)O1 206195578 MEDMEVDDQGWXBV-UHFFFAOYSA-N 282.174 1.506 30 40 CDEB C=CCNC(=O)CN1CCO[C@@H](c2ccccc2)C1 29533332 ADSGRUWZNDZGMX-CQSZACIVSA-N 260.337 1.362 30 40 CDEB O=C1OCCN/C1=C\C(=O)c1ccc(Cl)cc1 100395422 OYPOWURNYNFPFE-YFHOEESVSA-N 251.669 1.553 30 40 CDEB C=CCOc1ccc(-c2nnn(CC#N)n2)cc1OCC 12411576 COXWAMLKDLTCRL-UHFFFAOYSA-N 285.307 1.827 30 40 CDEB N#Cc1cccc(Cl)c1NCCCN1C(=O)CNC1=O 78931049 PUNHSVUHBGUJPG-UHFFFAOYSA-N 292.726 1.565 30 40 CDEB N/C(=N/[C@@H]1C[C@@H]1c1ccc(Cl)c(F)c1)N1CCOCC1 97022740 DMKRVSZUGCQOOR-ZWNOBZJWSA-N 297.761 1.982 30 40 CDEB COc1cc(/C=C2\C(=O)ON=C2C)cc([N+](=O)[O-])c1O 59109318 BPOHKKFYYGRKAH-BAQGIRSFSA-N 278.220 1.625 30 40 CDEB C=CCSCC(=O)Nc1ccc2nc[nH]c(=O)c2c1 49520416 BBLVSHUAWCIWNP-UHFFFAOYSA-N 275.333 1.781 30 40 CDEB CC(C)[C@H](Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-])C(=O)O 4709322 VNPFNMGCCQGWEE-LBPRGKRZSA-N 288.263 1.859 30 40 CDEB CCCn1c(C)nnc1CSc1ncc(C#N)c(N)n1 95978031 NRDTVZKTQYGXNR-UHFFFAOYSA-N 289.368 1.533 30 40 CDEB C#C[C@@]1(O)CCCC[C@@H]1NCCc1ccc(O)cc1 226097676 HJVMUTVVCWFASS-JKSUJKDBSA-N 259.349 1.831 30 40 CDEB CC[C@H](/C(=N/O)c1ccc(OC)cc1)S(C)(=O)=O 96524586 DTTMXCVBRXDORZ-GXZRWPEMSA-N 271.338 1.697 30 40 CDEB CC#CCNc1ccc(C(=O)N2CCOCC2)cc1C 97230975 WHKGKCQMGSRNJQ-UHFFFAOYSA-N 272.348 1.903 30 40 CDEB C=C(C)CN(C)C(=O)CNC(=O)c1ccccc1OC 97096164 PJJSWZLMFLCAAY-UHFFFAOYSA-N 276.336 1.460 30 40 CDEB CN1CCOCC12CCN(c1ccc(C#N)cc1)CC2 96226153 WOHQCMABHPUXMD-UHFFFAOYSA-N 271.364 1.859 30 40 CDEB C[C@](O)(CNS(=O)(=O)CCCC#N)c1ccccc1 89901306 KJNIVRKGGMSPAQ-ZDUSSCGKSA-N 282.365 1.117 30 40 CDEB COc1cccc(/C=N/n2c(C)nnc2S)c1OC 5410222 XPXBXTUMPNVTKF-NTUHNPAUSA-N 278.337 1.775 30 40 CDEB C=CCn1ccn(-c2cc(C)cc(C)c2)c(=O)c1=O 1888876199 CGADEPLVGLNGMC-UHFFFAOYSA-N 256.305 1.802 30 40 CDEB C=CCN1CCO[C@H]2CCN(C(=O)C(C)(C)C)CC[C@@H]21 2055730069 WWUUADNWKRUCFG-KBPBESRZSA-N 280.412 1.910 30 40 CDEB N#Cc1ccc(CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100952359 UEKSMFCTGXABKK-ZQDZILKHSA-N 278.311 1.865 30 40 CDEB COC(=O)CN/C=C\C(=O)c1ccc(Br)cc1 6693961 FCYGEKPDSPPWHZ-SREVYHEPSA-N 298.136 1.908 30 40 CDEB COc1c2c(cc3c1[C@@H](C#C[C@H](C)O)N(C)CC3)OCO2 34871757 DBTOSWJNZNWOMZ-CMPLNLGQSA-N 289.331 1.337 30 40 CDEB biogenic C[C@](C#N)(NC(=O)CN1CCOc2ccccc21)C1CC1 26200142 BQVMBJKCGGIEIB-MRXNPFEDSA-N 285.347 1.694 30 40 CDEB N#Cc1ccc(Cn2cnc3ncccc3c2=O)c(F)c1 58305742 KPXHUZDRTSVZOF-UHFFFAOYSA-N 280.262 1.851 30 40 CDEB C=CCNC(=O)[C@@H](C)N1CCN(c2ccccc2O)CC1 57503815 HOQPACGWVZAKTJ-CYBMUJFWSA-N 289.379 1.205 30 40 CDEB CC(C)[C@H]1NC(=O)N(Cc2ccc(C#N)cc2F)C1=O 11044950 BFHNZDIMAKHZHX-GFCCVEGCSA-N 275.283 1.774 30 40 CDEB COc1ccc(OC)c(Cn2nc(C)c(C)c(C#N)c2=O)c1 12804458 GRABAUWAIYKFLS-UHFFFAOYSA-N 299.330 1.797 30 40 CDEB Cc1ccccc1-c1noc(CN2CCN(CC#N)CC2)n1 46600032 USVMJLUHIDSANE-UHFFFAOYSA-N 297.362 1.686 30 40 CDEB CCOC(=O)[C@H]1C(=S)NC(=O)[C@@H](C#N)C12CCCCC2 4601767 PMRXCQSAOKXJGK-NXEZZACHSA-N 294.376 1.713 30 40 CDEB C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2cccs2)n1 4717422 GSENCNSZPVVBOM-CYBMUJFWSA-N 289.364 1.320 30 40 CDEB CC1(C)S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O 4828691 VNJOKXHSZBMEHT-UHFFFAOYSA-N 288.332 1.340 30 40 CDEB CN(C)c1ccc(C/N=C(/N)NCC2CCC2)cn1 70012189 CXXRQGFVWLAIOH-UHFFFAOYSA-N 261.373 1.352 30 40 CDEB C#CCN1CCC[C@H](NS(=O)(=O)c2cccc(F)c2)C1 69537784 LLOYGURXWYLVIL-ZDUSSCGKSA-N 296.367 1.202 30 40 CDEB N/C(=N/OCCOC1CCCCCC1)c1cnccn1 84506749 MSODBSYFZNSHNM-UHFFFAOYSA-N 278.356 1.853 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218334773 GIYMSZPNXMSYPB-CHWSQXEVSA-N 274.345 1.793 30 40 CDEB C/C(=N/OC(=O)N[C@@]1(C)CCS(=O)(=O)C1)C1CC1 210016934 QRRGKVURBYYCQK-LFTLCWSBSA-N 274.342 1.076 30 40 CDEB CCN1CCN(C[C@@H](C)CNc2ccc(C#N)nc2)CC1 189442624 KYDZQJJYBVLQCR-AWEZNQCLSA-N 287.411 1.639 30 40 CDEB C=CCCC[C@@H](C)NC(=O)N1CC(=O)N(CC)C1 195580094 CTMIAPZIGAVYDB-LLVKDONJSA-N 253.346 1.562 30 40 CDEB N/C(=N/Cc1ccnc(-n2ccnc2)c1)N1CCCCCC1 97228059 LGYLJQKYCWOFDX-UHFFFAOYSA-N 298.394 1.958 30 40 CDEB CCN(CC)CC#C[C@H](C)OC(=O)c1c(C)nn(C)c1C 95429445 KBQAMGKIEKRJRS-LBPRGKRZSA-N 291.395 1.927 30 40 CDEB C[C@@H]([C@H](C)S(C)(=O)=O)N(C)Cc1ccccc1C#N 79097416 HXIPDDSDHZJSGC-RYUDHWBXSA-N 280.393 1.812 30 40 CDEB C=CCNC(=O)[C@@H](CC)N(c1ccccc1)S(C)(=O)=O 13710945 MWUURYPTAUELSK-CYBMUJFWSA-N 296.392 1.533 30 40 CDEB CCn1ncc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)c1C 20607903 WFLJRHGCYMHGEE-CQSZACIVSA-N 298.350 1.825 30 40 CDEB COS(=O)(=O)c1ccc(Br)cc1 1679941 PYDQNCFCJQEDFL-UHFFFAOYSA-N 251.101 1.784 30 40 CDEB CCOC(=O)[C@@H](C(=O)Nc1ccccc1)[S+](C)C 6206360 MMMRSLWVCJDEDL-LLVKDONJSA-O 268.358 1.435 30 40 CDEB O=C(ON1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)c1ccccc1 104748586 JSEFVUUIOGJXRK-MPZDIEGVSA-N 285.299 1.790 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)N1CCO[C@@H](C)C1 10892835 OYKRXIVPFCFATQ-NSHDSACASA-N 290.319 1.193 30 40 CDEB CCCCCCCNC(=O)C(=O)NCCCOC 103754076 DEHHNZRQWLATIX-UHFFFAOYSA-N 258.362 1.226 30 40 CDEB CCOC(=O)c1cc(C#N)c(SCC(=O)O)nc1C 3407314 UBWJFQUARLXQFU-UHFFFAOYSA-N 280.305 1.615 30 40 CDEB N#Cc1ccc(N2CCCN(C(=O)[C@H]3CCCO3)CC2)cc1 46846559 OIAGAEPROBBLOE-MRXNPFEDSA-N 299.374 1.776 30 40 CDEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(O)cc2)C1=O 13509569 NWQPTJGVSICZQY-FLIBITNWSA-N 272.260 1.040 30 40 CDEB NC(N)=N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1 4182165 ZIMRHSRCYATIGE-CXUHLZMHSA-N 290.327 1.192 30 40 CDEB CN1CCN(/N=C/c2ccc(-n3ccnc3)cc2)CC1 7899984 DYBBYRGZFCGNTC-SFQUDFHCSA-N 269.352 1.454 30 40 CDEB Cc1cccc(CS(=O)(=O)N2CCOC[C@H]2C#N)c1 96428503 IIXQKUVNRIJASV-CYBMUJFWSA-N 280.349 1.049 30 40 CDEB C=CCn1c(S[C@H](C)C(N)=O)nc2ccccc2c1=O 8282414 LXZVKXDZYPKWBS-SECBINFHSA-N 289.360 1.548 30 40 CDEB Cc1nccn1C[C@@H]1CCCN1S(=O)(=O)CCCC#N 76050213 DVJVFNYRJZZOGY-ZDUSSCGKSA-N 296.396 1.290 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218334611 GIYMSZPNXMSYPB-OLZOCXBDSA-N 274.345 1.793 30 40 CDEB C=C(C)CN1CCN(C(=O)Cn2nc(C)c(C)c2C)CC1 72398272 BPQCGJUSISBZFH-UHFFFAOYSA-N 290.411 1.529 30 40 CDEB CCCCC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 70462084 KDTVBMLHRMSRCF-UHFFFAOYSA-N 286.379 1.979 30 40 CDEB CO[C@H]1CCC[C@H]1C/N=C(\N)N1CCCCCC1 195549352 QARFKTDXACVBOW-STQMWFEESA-N 253.390 1.992 30 40 CDEB N#Cc1ccc(CNCCCNc2ncccn2)cc1 83474455 SISJBCBVGBAKFM-UHFFFAOYSA-N 267.336 1.940 30 40 CDEB N/C(=N\CCCOC[C@H]1CCOC1)N1CCCCCC1 195540014 FINPWUPLQCRPBB-CQSZACIVSA-N 283.416 1.620 30 40 CDEB CCCCN(C)S(=O)(=O)Nc1ccn(CCC#N)n1 95399689 CLGRJCVEYAOCJY-UHFFFAOYSA-N 285.373 1.185 30 40 CDEB CN1CC[C@]2(COCCN(Cc3cccc(C#N)c3)C2)C1 96201918 GUPRGULFAOASTP-KRWDZBQOSA-N 285.391 1.712 30 40 CDEB C[C@@H]1CCCCN1C(=O)CN(C)c1ccc(C#N)cn1 49031884 LPPQHJDTPIMAMD-GFCCVEGCSA-N 272.352 1.790 30 40 CDEB C[C@@]1(C(=O)/N=C2\NCCS2)Cc2ccccc2C(=O)O1 58998773 FQESUAODDMLBDE-AWEZNQCLSA-N 290.344 1.377 30 40 CDEB N#Cc1ccc(S(=O)(=O)Nc2ncccc2F)cc1 95994112 NYNRBPOZLCHPQG-UHFFFAOYSA-N 277.280 1.893 30 40 CDEB Fc1ccccc1/C=N/Nc1ncnc2[nH]cnc12 4106449 PMKQGKZFVDTWEJ-BLLMUTORSA-N 256.244 1.938 30 40 CDEB Nc1nnnn1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 5579814 QZLJEIVEPQFDFV-VGOFMYFVSA-N 299.250 1.306 30 40 CDEB C=CCO[C@H]1C[C@@H]2CN(C(=O)C3CC(C)C3)CCN2C1 1565549702 ZZLGOPPLHAFQMN-CVSAEHQPSA-N 278.396 1.520 30 40 CDEB C#CC(C)(C)OC(=O)[C@@H]1CC(C)=CC[C@@H]1C(=O)O 4539262 AMYOAUDTVJPWAJ-WDEREUQCSA-N 250.294 1.999 30 40 CDEB COC(C)(C)CCOS(=O)(=O)c1ccc(N)cc1 20155408 CVCSILCEXREDHL-UHFFFAOYSA-N 273.354 1.789 30 40 CDEB CC[C@@H]1CN(c2ncc([N+](=O)[O-])cc2C#N)CCO1 32829480 FWNKZHNMYPNHGX-LLVKDONJSA-N 262.269 1.477 30 40 CDEB CCCCCCCCNC=C1C(=O)NC(=O)NC1=O 3157957 CMIKDTAXEVBWLW-UHFFFAOYSA-N 267.329 1.186 30 40 CDEB N#Cc1ccc(C(=O)NCc2nnc3n2CCC3)cc1 12786713 HYIABIPHCJUBPC-UHFFFAOYSA-N 267.292 1.026 30 40 CDEB Cn1c(SCC#N)nnc1[C@@H]1COc2ccccc2O1 12773691 NJVXYNSPDCPFAP-NSHDSACASA-N 288.332 1.943 30 40 CDEB N#Cc1ccc(Nc2ccc(N3CCNC(=O)C3)nc2)nc1 29621641 BIFJFNNDFXESAP-UHFFFAOYSA-N 294.318 1.028 30 40 CDEB N#Cc1ccc(N2CCC(C(=O)NC3CC3)CC2)nc1 48416293 IQLGUGHDRAGTEP-UHFFFAOYSA-N 270.336 1.448 30 40 CDEB Cc1nc(C(=O)N2CC[C@](C)(C(=O)O)C2)ccc1C#N 62913168 OASMHIRSRCCUQM-AWEZNQCLSA-N 273.292 1.199 30 40 CDEB C=CC/N=C(/NC[C@H](O)c1ccccc1F)NC1CC1 84638104 HKEVRDNXLOXOQQ-AWEZNQCLSA-N 277.343 1.743 30 40 CDEB C=CCNC(=O)NC(=O)CN1CCC[C@H]1c1ccccc1 14083245 PQBPUXLWEHWCGC-AWEZNQCLSA-N 287.363 1.835 30 40 CDEB C/N=C(/NCCCCC(C)C)NCc1cnn(C)c1 80496288 GOENUKJPGUJEEY-UHFFFAOYSA-N 265.405 1.911 30 40 CDEB CCCCN(C)S(=O)(=O)NCc1ccc(C#N)cc1F 69810696 IVZABZWHVPPAEY-UHFFFAOYSA-N 299.371 1.764 30 40 CDEB C#CC[C@H](CC)NC(=O)N(C)C[C@@H]1CCC[C@@H]1O 95438107 MAZVVUVPUFSXMQ-AVGNSLFASA-N 252.358 1.591 30 40 CDEB COc1cncc(CNC(=O)OC(C)(C)C)c1/C=N/O 35270448 IAGMVZRWLBZLLK-FRKPEAEDSA-N 281.312 1.923 30 40 CDEB N#C[C@]1(C=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217995620 ZTPHTUZRSYJSKG-MNOVXSKESA-N 269.709 1.595 30 40 CDEB C=CC/N=C(/NCc1nc(C2CC2)no1)N[C@@H]1C[C@@H]1C 83902417 NAYUGZWVAHQEDF-GXSJLCMTSA-N 275.356 1.577 30 40 CDEB Cc1csc(C(=NOC(=O)c2ccco2)C(N)=O)n1 341221510 VZMCGFXEOVIGQX-UHFFFAOYSA-N 279.277 1.091 30 40 CDEB COC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)C1(C#N)C#N 255189225 OMSSIXJBBGLLDY-SMDDNHRTSA-N 251.245 1.500 30 40 CDEB CC1(C)OB(c2cccc3nc(O)oc23)OC1(C)C 953001970 NUGCYLYYWOYMOV-UHFFFAOYSA-N 261.086 1.833 30 40 CDEB Cc1ccc(C(=O)N(CC#N)Cc2ccccc2)c(=O)[nH]1 75122879 QUJNVHHZTDDVER-UHFFFAOYSA-N 281.315 1.849 30 40 CDEB CC1=C2C(=O)c3c(C)coc3C[C@@]2(C)[C@H](O)C[C@H]1O 1549184271 OWTHATSJKADCEB-OSQNNJELSA-N 262.305 1.775 30 40 CDEB C=CCNC(=O)c1cncc([C@H]2CCCN(C)C2)n1 607854444 CTWCLZDUZLSRQT-NSHDSACASA-N 260.341 1.202 30 40 CDEB O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F 33994756 XBWQFDNGNOOMDZ-UHFFFAOYSA-N 250.091 1.665 30 40 CDEB COc1ccc2c(c1)[n+]([O-])c1cc(C#N)ccc1[n+]2[O-] 5541058 LSKCHGRSCQXJHA-UHFFFAOYSA-N 267.244 1.140 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)CC[C@](C)(O)[C@H]3C[C@@H]12 13321119 PHYFACKULSRHQU-CJIRXYIGSA-N 266.337 1.406 30 40 CDEB N#Cc1ncn(Cc2coc(-c3cccs3)n2)n1 14143909 GKCXKDCDHOUOKA-UHFFFAOYSA-N 257.278 1.915 30 40 CDEB C=CCNC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 101268384 UUSNTIGQBXXETA-RYUDHWBXSA-N 289.404 1.328 30 40 CDEB N#Cc1cccc(C(=O)NCCOCCn2cccn2)c1 575619812 NWRJQUKGRFDRTL-UHFFFAOYSA-N 284.319 1.201 30 40 CDEB C=CCNC(=O)[C@@H](C)OC(=O)Cc1noc2ccccc12 22019852 HQYNZHKXMQXQEV-SNVBAGLBSA-N 288.303 1.604 30 40 CDEB Cc1ccc(/C=C/C(=O)[C@H](C#N)C(=O)N2CCCC2)o1 103259664 LSRXOGDHRXXFQN-YBJDMEARSA-N 272.304 1.933 30 40 CDEB C#CCNC(=O)CN1CCC([C@H](O)c2ccccc2)CC1 42634889 YXFMGMZENLYWCV-QGZVFWFLSA-N 286.375 1.181 30 40 CDEB Cc1ccc(CN(C)S(=O)(=O)N(C)CCC#N)cc1 28083264 NIIDVAGSBLRYGB-UHFFFAOYSA-N 281.381 1.517 30 40 CDEB C=CCNC(=O)NCC(=O)Nc1ccc(OC)c(Cl)c1 12930128 IPYMSGLXXLHFDB-UHFFFAOYSA-N 297.742 1.772 30 40 CDEB C#CCN(Cc1cccc(C)n1)S(=O)(=O)CCC=C 95420586 WHVRWOWSGDHKRK-UHFFFAOYSA-N 278.377 1.731 30 40 CDEB C[C@@H](C(=O)Nc1cccc(Cl)c1)[N+]12CCN(CC1)CC2 5267218 ALXWWMARLUAIPK-LBPRGKRZSA-O 294.806 1.813 30 40 CDEB N#C[C@H]1COCCN1C(=O)c1ccc(Cl)cn1 96449694 TZDSOUZANXEBFY-VIFPVBQESA-N 251.673 1.100 30 40 CDEB CCCC/N=C(/NCCCOC)N[C@@H](C)COC 71905429 INECBGVEKCADFB-LBPRGKRZSA-N 259.394 1.393 30 40 CDEB C=C(C)CNC(=S)N/N=C/c1ccc([N+](=O)[O-])o1 8726554 ILZAIZMEKKEYCU-WUXMJOGZSA-N 268.298 1.562 30 40 CDEB C#CCNC(=O)N1CCN(c2ccccc2Cl)CC1 9912583 VCZRREFBLIWKKN-UHFFFAOYSA-N 277.755 1.805 30 40 CDEB C/N=C(/NC[C@@H](C)COCc1ccccc1)N(C)C 95975408 QWWBTCQRCRSFKN-CYBMUJFWSA-N 263.385 1.976 30 40 CDEB Cc1nn(CCOc2cccc(C#N)c2)c(C)c1CCO 95939574 QNQKRZXTCGZFEF-UHFFFAOYSA-N 285.347 1.985 30 40 CDEB N#C[C@H]1COCCN1C(=O)c1nccc2ccccc12 89873274 XVNZWTJGKDWNJR-LBPRGKRZSA-N 267.288 1.599 30 40 CDEB C[C@@](O)(CNS(=O)(=O)CCCC#N)c1ccccc1 89901303 KJNIVRKGGMSPAQ-CYBMUJFWSA-N 282.365 1.117 30 40 CDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218007890 CMFZPBWFDROWEW-MBNYWOFBSA-N 293.344 1.270 30 40 CDEB C=CCN1C(=O)CCc2cc(OCC(=O)O)ccc21 218785023 ZVYKBMYUFOEIIG-UHFFFAOYSA-N 261.277 1.615 30 40 CDEB COC(=O)[C@@H]1[C@H](O)CCCN1Cc1ccc(F)cc1C#N 189608684 CPYRVTHSBVZOMX-KGLIPLIRSA-N 292.310 1.196 30 40 CDEB C[C@H]1OCC[C@@]1(C)NC(O)=Nc1cc(N(C)C)ncn1 329503966 IFGLLYFWMRBLMH-NOZJJQNGSA-N 279.344 1.245 30 40 CDEB C[C@H](CC#N)N(C)C(=O)C(=O)Nc1c(F)cccc1F 132324152 MSKODHCVGRHHSU-MRVPVSSYSA-N 281.262 1.664 30 40 CDEB N#Cc1nccnc1NCc1ccc(N2CCOCC2)nc1 263709245 AGEXXPYARKTVEP-UHFFFAOYSA-N 296.334 1.192 30 40 CDEB COC(=O)[C@H](C#N)C(=O)c1nc(Cl)c(Cl)[nH]1 255186917 ABBGFAFMLPOQCE-GSVOUGTGSA-N 262.052 1.212 30 40 CDEB C#CCN(C[C@@H]1CCCO1)C(=O)NCCc1ccccn1 72268192 BEOOGRBTGPNNRC-HNNXBMFYSA-N 287.363 1.448 30 40 CDEB CC1(C)OB(c2ccc(F)c(CC(N)=O)c2)OC1(C)C 307338852 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C=C1C[C@@H](O)[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]2[C@H]1C[C@H]1O[C@]21C 104154586 VHMXKQUYGYSNAU-TUZIAHAMSA-N 264.321 1.279 30 40 CDEB N#Cc1cccc(NC(=O)CCNC(=O)c2ccoc2)c1 36397291 IEPNZQTTXHVNMN-UHFFFAOYSA-N 283.287 1.910 30 40 CDEB O=C(C[n+]1cccc(/C=N\O)c1)NC(=O)Nc1ccccc1 100740986 DSIUHYFOXQALCD-SXGWCWSVSA-O 299.310 1.131 30 40 CDEB C[C@@H](CC(=O)O)NC1=CC(=O)c2ccccc2C1=O 101415507 MCOSIBAZFGDQTB-QMMMGPOBSA-N 259.261 1.402 30 40 CDEB C#CCOC(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1 63996681 OPIVSZULTBQIQI-UHFFFAOYSA-N 256.261 1.264 30 40 CDEB C=CCNC(=O)N[C@H](Cc1ccccc1)C(=O)OC 6228740 LRSYZCKDHLQWGC-GFCCVEGCSA-N 262.309 1.256 30 40 CDEB CO[C@H](C)/C(O)=N/S(=O)(=O)c1cccc2cnccc12 69595498 KYCXHHNRRWUEIQ-SECBINFHSA-N 294.332 1.915 30 40 CDEB C=C(Br)CN1C(=O)C(=O)N(CC(C)C)C1=O 69774527 QOLUVKHIBUDTCE-UHFFFAOYSA-N 289.129 1.342 30 40 CDEB N#Cc1c(NCCOC[C@@H]2CCCO2)nc2ccccn12 97082503 UYACNLIDOKEOOR-LBPRGKRZSA-N 286.335 1.813 30 40 CDEB N#CC1(C(=O)N2CCC[C@H](n3cncn3)C2)CCC1 72290171 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COC[C@@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O 218394127 DTFSJTGCNVNYAY-AGIUHOORSA-N 283.324 1.492 30 40 CDEB N/C(=N\Cc1cccs1)Nc1ncccc1[N+](=O)[O-] 225241327 JHPONXKCCBBVRW-UHFFFAOYSA-N 277.309 1.978 30 40 CDEB CCOc1ccc(/C(O)=N/CC(=O)O)cc1OCC 82068155 BLZLYGKTIGLOOQ-UHFFFAOYSA-N 267.281 1.873 30 40 CDEB C/C(=C\C(=O)N1CCO[C@H](C#N)C1)c1cccc(F)c1 98009594 OGBZLJJOPKOXAZ-DPQIITEBSA-N 274.295 1.980 30 40 CDEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1cc(F)ccc1F 96441801 GLFNNQUGCMKUQS-APPZFPTMSA-N 275.276 1.984 30 40 CDEB Cc1cc(C(=O)N2CCN(c3ccc(C#N)nc3)CC2)on1 91454550 MTGKPGNLNKTRCN-UHFFFAOYSA-N 297.318 1.212 30 40 CDEB C=CCN1CCC(NC(=O)Cn2nc(C)cc2C)CC1 96182298 FTLDEVNTPYQKOP-UHFFFAOYSA-N 276.384 1.267 30 40 CDEB COCCn1c(C#N)cc(N)c1N1CCC[C@H](C)C1 260825934 VINKDIOTJOQQPQ-NSHDSACASA-N 262.357 1.825 30 40 CDEB C#CCNC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1 18837738 XSFZQSHBSYQAER-UHFFFAOYSA-N 284.237 1.185 30 40 CDEB CCCN(CC(=O)N(C)C)Cc1ccc(C#N)cc1 40540161 MMEHBMCXWRUFNQ-UHFFFAOYSA-N 259.353 1.858 30 40 CDEB N#CCC[C@H](C#N)Cn1ncc2ccccc2c1=O 42756153 NTWAFZKISWCPIN-LLVKDONJSA-N 252.277 1.840 30 40 CDEB CCCN1N(C)[C@]2(C=CC=CC2=O)[C@]12C1=CC(=O)[C@H]2C=C1 1570001122 CIYFHILPSZBBDC-XOKHGSTOSA-N 282.343 1.427 30 40 CDEB COc1cc2oc(=O)ccc2cc1[C@H]1OC(=O)[C@@H]2O[C@@]21C 5810447 OTFLUBRPYSLVCB-VNHYZAJKSA-N 288.255 1.557 30 40 CDEB O=C(OCc1ccccc1[N+](=O)[O-])ON1C(=O)CCC1=O 168887993 VPDAYDLTXJRRBF-UHFFFAOYSA-N 294.219 1.312 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)C[C@@H](O)C[C@]2(C)[C@@H]1CO 35458674 QXTBAOJTASJFAD-NLRBGTRBSA-N 252.354 1.927 30 40 CDEB biogenic,in-vitro CC1(C)[N+]([O-])=C2C(=[N+]([O-])C1(C)C)c1ccccc1/C2=N\O 4473874 ZBJZGOQXNMZXEK-LFIBNONCSA-N 287.319 1.700 30 40 CDEB C1CN(C[C@H]2CO2)CCC1C1CCN(C[C@H]2CO2)CC1 4213127 SNYUHPPZINRDSG-HOTGVXAUSA-N 280.412 1.208 30 40 CDEB in-man N#Cc1cccc(C(=O)N[C@@H]2CCn3nccc3C2)c1 253470897 AEFZVWBAFURZFH-CYBMUJFWSA-N 266.304 1.500 30 40 CDEB CCNC(=O)N1CCC[C@H](Oc2cc(C#N)ccn2)C1 575606636 REQZWAJWFFAAKW-LBPRGKRZSA-N 274.324 1.526 30 40 CDEB C=CCN[C@@H](CC(=O)Nc1ccc(C)cc1C)C(=O)O 4280116 YEOHGPJGASBRIV-ZDUSSCGKSA-N 276.336 1.861 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(/C=C/C(C)=O)O[C@@H]3C[C@@H]12 2332241394 NGAVJIMZMAIVPV-ORRLTPJNSA-N 262.305 1.797 30 40 CDEB Cc1cc([C@@H]2CCCN(CCn3cc(C#N)cn3)C2)n[nH]1 84111260 QQWZDYPDSXFWEP-CQSZACIVSA-N 284.367 1.666 30 40 CDEB N#Cc1ccsc1NC(=O)CN1CSCC1=O 6880450 LQIAOKIBWDERCW-UHFFFAOYSA-N 267.335 1.091 30 40 CDEB CC1(C)Cc2cccc(OCC(=O)OCC#N)c2O1 8193884 IAFHUEVBCBAYFV-UHFFFAOYSA-N 261.277 1.846 30 40 CDEB N#CCC[C@@H](C#N)CN1CCN(Cc2ccccn2)CC1 25302630 DQLAIYYBSYDSKT-HNNXBMFYSA-N 283.379 1.643 30 40 CDEB C#Cc1cccc(NC(=O)[C@@H]2CCN(C)C(=O)C2)c1 44373158 WKTXIUJUHMVHNP-GFCCVEGCSA-N 256.305 1.475 30 40 CDEB N#CCNS(=O)(=O)c1cc(Cl)ccc1Cl 4603748 DIXRDCKYJNMABX-UHFFFAOYSA-N 265.121 1.795 30 40 CDEB COc1ccc(C(=O)N(CCC#N)CCC#N)c(OC)c1 8115054 FGMVSRXFJFCLOR-UHFFFAOYSA-N 287.319 1.973 30 40 CDEB C=CCNC(=O)N[C@@H](C[S@@](C)=O)c1ccccc1 75104822 OEIYTQOGMLQHQU-SGTLLEGYSA-N 266.366 1.591 30 40 CDEB O=C1C[C@@H](C(=O)O)C2=C(C[C@H](c3ccccc3)CC2=O)N1 20153913 HYNJWHCDMJLCDQ-WDEREUQCSA-N 285.299 1.608 30 40 CDEB COc1ccc([C@H]2NC(=NC#N)NC(C)=C2C(C)=O)cc1 408729541 CGNYMVUZRXMWSN-CQSZACIVSA-N 284.319 1.629 30 40 CDEB CSCc1cccc(C/N=C(\N)N2CCOCC2)c1 187851187 TVPJVTXOJNFHMZ-UHFFFAOYSA-N 279.409 1.697 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)C=O 218544400 UDXWYMJCYDRWFS-XQQFMLRXSA-N 281.308 1.435 30 40 CDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccoc2)C1 225801438 LEKWFGIFQUQBKI-NSHDSACASA-N 284.275 1.235 30 40 CDEB C[C@@H]1C[C@H]1N1C[C@H](NC(=O)C2(C#N)CCCCC2)CC1=O 81375558 QYSRHHXLVLGFEL-JHJVBQTASA-N 289.379 1.586 30 40 CDEB N#Cc1ccc([N+](=O)[O-])cc1Nc1cnn(CCO)c1 95407597 NCLYEBGMWCWMON-UHFFFAOYSA-N 273.252 1.399 30 40 CDEB COC(=O)N/C(=N/C(=O)c1ccccc1)SC 255187058 BARAVMWXQAQBEN-UHFFFAOYSA-N 252.295 1.902 30 40 CDEB N#Cc1ccc(C(=O)Nc2cc(C#N)ccc2O)nc1 78998403 YZAJUXSJCYHYIZ-UHFFFAOYSA-N 264.244 1.783 30 40 CDEB C=CCCC(=O)NC[C@H](O)c1ccc2c(c1)CCO2 90744036 NAMFBVGLNHJQKL-ZDUSSCGKSA-N 261.321 1.737 30 40 CDEB N#Cc1nccnc1N1CCc2ccc(O)cc2C1 195544045 VXNXOLFJFIDPDP-UHFFFAOYSA-N 252.277 1.617 30 40 CDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@H]2CC=CCC2)C1 225801209 SMWFVFXVUYZPGO-QWHCGFSZSA-N 298.346 1.684 30 40 CDEB N#Cc1ccc(N2C[C@@H]3CCN(C4CCOCC4)[C@@H]3C2)nc1 1889057310 PSGOIBIEMQUSAO-GOEBONIOSA-N 298.390 1.643 30 40 CDEB N/C(=N/Cc1ccc(Cl)cc1)N1CCOCC1 225544380 OBGWYVIYGBDUGJ-UHFFFAOYSA-N 253.733 1.487 30 40 CDEB N#Cc1ccc(NC(=O)CSC2=NCCN2)cc1 3320635 PNGXRYQKCRDKHJ-UHFFFAOYSA-N 260.322 1.189 30 40 CDEB C=CCCn1ccn(Cc2ccc(OC)cc2)c(=O)c1=O 2086954077 GKOXIKCTDZVTAC-UHFFFAOYSA-N 286.331 1.643 30 40 CDEB Cc1cc(C)n(/N=C/c2ccc(O)cc2)c(=O)c1C#N 116438 KHVNTRNBEHYNMS-RQZCQDPDSA-N 267.288 1.925 30 40 CDEB C=CCc1cccc(/C=N/c2c[nH]c(=O)[nH]c2=O)c1O 101248824 YBAWUOZQHMIOFI-VIZOYTHASA-N 271.276 1.248 30 40 CDEB C=CCCC(=O)Nc1ccc(C[C@H]2CC(=O)NC2=O)cc1 101219691 DLRNHHOWUGFOLB-LBPRGKRZSA-N 286.331 1.797 30 40 CDEB CCOC(=O)c1nn(-c2ccccc2C)c(=O)c(C#N)c1C 353304 UZYVMYJKXRCPNO-UHFFFAOYSA-N 297.314 1.898 30 40 CDEB CCO[C@H]1CC[C@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N 1568686 UFCOYCYLNQWKCJ-NEPJUHHUSA-N 270.292 1.458 30 40 CDEB CC(=O)O[C@](C)(C#N)CC[C@@](C)(C#N)OC(C)=O 1670394 YEENFPUSCLUKJW-RYUDHWBXSA-N 252.270 1.457 30 40 CDEB C=CCSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1 2389853 FKRAOUWJWFJXJQ-UHFFFAOYSA-N 290.348 1.949 30 40 CDEB C=CCNc1nc(NC(C)(C)CO)nc(OCC)n1 3670072 BDUCKRVPGWKMFB-UHFFFAOYSA-N 267.333 1.051 30 40 CDEB C/N=C1/SC[C@](O)(c2cccc([N+](=O)[O-])c2)N1C 12561952 LAXVTGXYRBEFEZ-OCUQMRJBSA-N 267.310 1.404 30 40 CDEB CNC(=O)COc1cccc(CNc2ccc(C#N)cn2)c1 44977013 FGDLIPJFJFYNLM-UHFFFAOYSA-N 296.330 1.690 30 40 CDEB O=C(C[C@@H]1CC[C@H]2O[C@@H]2C1)O[C@@H]1CC[C@H]2O[C@@H]2C1 100244581 NHJIDZUQMHKGRE-PCEBWVJKSA-N 252.310 1.807 30 40 CDEB COC(=O)[C@](O)(/C(=N\O)c1ccccc1)c1ccccc1 104268152 COQNLDZPDMCGFU-DXFLKOCDSA-N 285.299 1.926 30 40 CDEB C=C(C)CN1CCCN(Cc2noc(C)n2)CC1 71877592 PTHJUOUDJUWXIE-UHFFFAOYSA-N 250.346 1.462 30 40 CDEB Cc1cc(C)n(C[C@H]2CN(c3ccc(C#N)cn3)CCO2)n1 69349873 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OC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 138112944 DSXUTQAJEICFEW-UWTATZPHSA-N 280.086 1.808 30 40 CDEB COc1cc([C@@H](C#N)N2CCOCC2)cc(Cl)c1O 41194182 QPRMYSSXQHTEBU-LLVKDONJSA-N 282.727 1.951 30 40 CDEB C=C(Br)CNC(=O)N1CC[C@@H](C)[C@@H]1CO 190402677 VPRZYJFNPQTTEF-APPZFPTMSA-N 277.162 1.307 30 40 CDEB CCCNC(=O)[C@H](C)Nc1ccn(CCCC#N)n1 95417577 KEZHTMSARUEMES-NSHDSACASA-N 263.345 1.513 30 40 CDEB COC[C@@](C)(C#N)NC(=O)[C@@H](OC)c1ccccc1 97059848 GHAPEBRSCSTVQA-GXTWGEPZSA-N 262.309 1.419 30 40 CDEB C=CCO[C@H]1CCN(C(=O)c2ccc3[nH]cnc3c2)C1 96502621 VIIOQVSNPSXOKK-LBPRGKRZSA-N 271.320 1.980 30 40 CDEB COc1cccc(/C=N/n2cnnc2)c1O[C@@H](C)C(=O)O 559060 PRNRXZPOMKKHNH-SWEBQMAJSA-N 290.279 1.021 30 40 CDEB CC(=O)c1ccc(N/N=C2/C(=O)NC(=S)N=C2O)cc1 5817134 YESBUCLLYPCTPY-UHFFFAOYSA-N 290.304 1.028 30 40 CDEB O=C1CCCC2=C1[C@H](c1ncc[nH]1)c1c(O)n[nH]c1N2 12348765 XEWSLNSJARYRNE-VIFPVBQESA-N 271.280 1.403 30 40 CDEB Cc1nc2nn(C)cc2c(=O)n1/N=C\c1ccccc1 17217962 BSJWZIDTGSKZCY-NVNXTCNLSA-N 267.292 1.321 30 40 CDEB Cn1c(B2OC(C)(C)C(C)(C)O2)cc2cccnc21 204310663 DSWPAQDYUJKMPN-UHFFFAOYSA-N 258.130 1.873 30 40 CDEB CCOC(=O)C/C(C)=N\NS(=O)(=O)c1ccc(C)cc1 4963290 OKOCJGPSMJXEBE-KAMYIIQDSA-N 298.364 1.602 30 40 CDEB N#CCOc1ccccc1/C=N/N=C(\N)c1ccccn1 6863672 UHZIAPBUINOGSC-YBFXNURJSA-N 279.303 1.723 30 40 CDEB C=CCN(CC=C)C(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 101202540 FCKLUYADEWMDCC-RVMXOQNASA-N 263.337 1.934 30 40 CDEB N#Cc1ccc(NC(=O)NCCCn2ccnc2)cc1 24690645 PLLVAHKVICJNCJ-UHFFFAOYSA-N 269.308 1.967 30 40 CDEB Cc1oc(NC(=O)CN2CCOCC2)c(C#N)c1C 25948618 CLPZSFIWPSDVSZ-UHFFFAOYSA-N 263.297 1.039 30 40 CDEB CCC[C@H](N)CNS(=O)(=O)Cc1cccc(C#N)c1 95972667 PAGMOAJMXOUOAV-ZDUSSCGKSA-N 281.381 1.105 30 40 CDEB N#Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1 2627201 FRTANVFUKLZIOQ-UHFFFAOYSA-N 298.323 1.903 30 40 CDEB C[C@@H](C#N)Sc1nnnn1CCc1cccs1 40477659 ZNNNWPXZMTUTSO-QMMMGPOBSA-N 265.367 1.981 30 40 CDEB C=CC[C@@H](OCC(=C)C(=O)OCC)C(=O)OCC 1857793839 FSAACJJFBMVJRV-LLVKDONJSA-N 256.298 1.630 30 40 CDEB CCOC(=O)[C@H](C#N)C1=CC(=O)C(=O)c2ccc(O)cc21 1611837 XAWSQDCNHMEUPJ-GFCCVEGCSA-N 285.255 1.244 30 40 CDEB Nc1ccccc1C(=O)ONC(=O)c1ccccc1 1737080 UQCHNVXMGZUMLU-UHFFFAOYSA-N 256.261 1.771 30 40 CDEB CO[C@H]1CC[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1 1852101 XJDHJEIADRDAQF-WCQYABFASA-N 286.349 1.852 30 40 CDEB S=C(N/N=C/c1ccncc1)N/N=C/c1ccncc1 3123014 DJONJRVHXNPXKC-CZCYGEDCSA-N 284.348 1.309 30 40 CDEB COc1cc(OC)c(/C(C)=N/N=C(N)N)cc1Cl 33961193 ROLSYRXZCIKMRF-GIDUJCDVSA-N 270.720 1.355 30 40 CDEB CCOC(=O)C1CCN([C@H]2CCC/C2=N/O)CC1 100977253 CCZDWSWWRYZVMO-PBBNAPBQSA-N 254.330 1.644 30 40 CDEB C/N=C(\NC)NC[C@@H](c1ccco1)N1CCCCC1 58159579 KOINMQXDDTYXNY-LBPRGKRZSA-N 264.373 1.601 30 40 CDEB N#Cc1ccc(C(=O)N(CC(N)=O)c2ccccc2)cc1 11246208 MSLBVDHBCKQWMY-UHFFFAOYSA-N 279.299 1.690 30 40 CDEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)O)cc1 2455258 QPLMVYWZDNBOJU-UHFFFAOYSA-N 281.333 1.748 30 40 CDEB CCOC(=O)/C(=N/Nc1ccccc1F)C(C)=O 103546907 SAFHTJAHEUOHAR-RVDMUPIBSA-N 252.245 1.746 30 40 CDEB CC(=O)ON1C(C)(C)CC(OS(C)(=O)=O)CC1(C)C 3622174 KHTFUDABBSDDHS-UHFFFAOYSA-N 293.385 1.462 30 40 CDEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(C(=O)O)cc1 4085145 PGBCURJYMNUBCQ-CYBMUJFWSA-N 298.302 1.854 30 40 CDEB Cc1nnc2n1C[C@@H](Nc1ncccc1C#N)CC2 65552538 MQUUIFRUZGTJKS-NSHDSACASA-N 254.297 1.280 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCOCC1 14158177 TWVQYQCYKUWVNI-NSHDSACASA-N 260.293 1.184 30 40 CDEB CC(C)N(CC(N)=O)Cc1cn2ccccc2c1C#N 71793318 SRYDLSFPHXFYIY-UHFFFAOYSA-N 270.336 1.507 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCCCCC1 7016080 ZAISUAHVRWCZSG-CQSZACIVSA-N 251.374 1.917 30 40 CDEB N#Cc1c(F)cccc1N1CCC[C@H]1Cn1cncn1 69596151 HYNYKBZPINKAGV-NSHDSACASA-N 271.299 1.958 30 40 CDEB Nc1[nH]c(=O)[nH]c(=O)c1/N=C/c1ccc(Cl)cc1 18007470 VKUPBOAPIGAOMN-LHHJGKSTSA-N 264.672 1.049 30 40 CDEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1 19087845 DQYVYPUJPGZOBA-CYBMUJFWSA-N 293.294 1.757 30 40 CDEB C[C@H](C/N=C(\N)N1CCC[C@@H](C)C1)CN1CCCC1=O 72272531 VPIVGPKMSFCTMH-CHWSQXEVSA-N 280.416 1.292 30 40 CDEB CCc1nnc(N2CC(O)(C3CC3)C2)c(C#N)c1CC 97227697 OHPPBKXOZAAKGG-UHFFFAOYSA-N 272.352 1.434 30 40 CDEB Cc1ncc2c(n1)CN(C[C@H](C#N)CCC#N)CC2 75605429 FTRXHCXGGSWRHA-LBPRGKRZSA-N 255.325 1.587 30 40 CDEB C=C(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O 35323623 CCYJFQSVKIIMRT-UHFFFAOYSA-N 271.250 1.009 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C#N)C(=O)O 218020996 MAGZZDGIZDVTJF-DMDPSCGWSA-N 279.317 1.182 30 40 CDEB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1cccc(C#N)c1 71279263 HIFMIVYBNMSUFQ-QWRGUYRKSA-N 258.277 1.854 30 40 CDEB CSCC[C@](C)(O)CNC(=O)c1ccc(C#N)cc1 75157408 IPAUYGDUXISNCK-AWEZNQCLSA-N 278.377 1.792 30 40 CDEB N#C[C@H](C(=O)NC1CCCC1)C(=O)C1CCOCC1 79852351 GUMOKTCTHFHSGS-LBPRGKRZSA-N 264.325 1.181 30 40 CDEB C=C(C)CNC(=O)Nc1ccccc1CS(C)(=O)=O 156916284 KZHJZEWMDXENKL-UHFFFAOYSA-N 282.365 1.929 30 40 CDEB CCNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1 6296176 VJJCADHVKJEKPH-LFIBNONCSA-N 292.408 1.341 30 40 CDEB N#Cc1cccc(N2CCC[C@@H](NC(=O)C3CC3)C2)n1 1889070291 PWHHOEFCIIZCDX-CYBMUJFWSA-N 270.336 1.448 30 40 CDEB CCOC(=O)[C@@H](Cc1c[nH]c2ncccc12)[N+](=O)[O-] 100542794 CJIAGIZSWBOUQY-SNVBAGLBSA-N 263.253 1.314 30 40 CDEB O=C(O)c1ccc(-n2cccc2/C=N/n2cnnc2)cc1 1105567 IUXSMDCHPIJHTP-CAOOACKPSA-N 281.275 1.649 30 40 CDEB C=CCNS(=O)(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C 100918715 LNSYCMJYJFCXAD-MFKMUULPSA-N 271.382 1.487 30 40 CDEB C#CCNC(=O)C12CC(CN1Cc1ccccc1)C2 97124373 RMTUGAUEMBNTDQ-UHFFFAOYSA-N 254.333 1.400 30 40 CDEB C=CC/N=C(\NCc1ccccc1)NCc1nncn1CC 95350505 RQYHCMWUZOLHEH-UHFFFAOYSA-N 298.394 1.719 30 40 CDEB O=C(O)COc1ccc(C(=O)/C=C/c2csnn2)cc1 44025037 USOQMQCTMLAGKG-ZZXKWVIFSA-N 290.300 1.898 30 40 CDEB C=CCNC(=O)c1ccc2nc3ccccc3c(=O)n2c1 57477655 YTJHKYUUOVVRKV-UHFFFAOYSA-N 279.299 1.764 30 40 CDEB Cc1cccc2c1N=C(O)/C2=N\N1CCN(C)CC1 10303428 JLERLBOKIJTUNJ-UHFFFAOYSA-N 258.325 1.548 30 40 CDEB N#Cc1cccnc1NCCNC(=O)Nc1nccs1 47114867 DIZIBRZEUAWOLM-UHFFFAOYSA-N 288.336 1.643 30 40 CDEB N#Cc1ccc2ncc(CN3CCOC[C@H]3C3CC3)n2c1 93645433 SOUINIMLACGTJG-HNNXBMFYSA-N 282.347 1.817 30 40 CDEB C/C(=N\NC(N)=S)[C@@H]1COc2ccccc2O1 5149768 SVLQCQMEMFPALB-JLATVTFTSA-N 251.311 1.036 30 40 CDEB CCOc1ccc2c(C)nc(/N=C(/N)NC)nc2c1 17162820 VDTQTLZEVUOCBE-UHFFFAOYSA-N 259.313 1.503 30 40 CDEB biogenic Cc1ccccc1N/N=C(/C(=O)N1CCCC1)C(N)=S 8511054 WJRSNOWQGLYMTL-SFQUDFHCSA-N 290.392 1.671 30 40 CDEB O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)n1nnnc1N2 18195966 WREIYDHEAUQCEZ-CYBMUJFWSA-N 283.291 1.401 30 40 CDEB CN(CC#N)C(=O)[C@H]1CSCN1C(=O)CC(C)(C)C 69918636 YTYIRXKGTTUPSJ-SNVBAGLBSA-N 283.397 1.306 30 40 CDEB Cc1ccc(C(=O)N(C)Cc2ccc(C#N)cc2)c(=O)[nH]1 75119553 IJADBRJDXKKZLS-UHFFFAOYSA-N 281.315 1.827 30 40 CDEB CS[C@H]1C(C(=O)C(C)(C)C)=C(CC(=O)O)C(=O)N1C 62716232 JDLLFDUUXXWZNS-LBPRGKRZSA-N 285.365 1.534 30 40 CDEB N#CCOC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2 24880282 DJMHDVLYQOVAGX-UHFFFAOYSA-N 250.166 1.004 30 40 CDEB C#CC[C@H](C)NC(=O)N(C)CCCN1CCCC1 225581626 NTAPXLLOWJQPTI-ZDUSSCGKSA-N 251.374 1.526 30 40 CDEB C#CCn1ccn(-c2cc(C)cc(C)c2)c(=O)c1=O 1889122646 SXDCSLHJLHLDGV-UHFFFAOYSA-N 254.289 1.249 30 40 CDEB CC1=NN(/C(N)=N/[N+](=O)[O-])C(=O)/C1=C\C=C\c1ccccc1 16160621 YJBXPIGYESMBCD-VQDMZCOGSA-N 299.290 1.351 30 40 CDEB CCNC(=S)NN=Cc1ccc2c(c1)OCO2 16681744 ZVMPPNWGYTWTBN-UHFFFAOYSA-N 251.311 1.233 30 40 CDEB O=C(O)c1ccccc1/C=N\NC1=CS(=O)(=O)C=C1 17376852 SGWWCZXOKICDSO-QPEQYQDCSA-N 278.289 1.092 30 40 CDEB C#CCN(Cc1ccc(C)cc1)C[C@H](O)COCC 71904865 RXFKSAOMCJEOIX-INIZCTEOSA-N 261.365 1.828 30 40 CDEB C#Cc1cccc(N[C@H](C)C(=O)N2CCOCC2)c1 55373563 RQOOECQVNQPJEP-GFCCVEGCSA-N 258.321 1.327 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCc1cccs1 4583632 KENSMPICUAYGIT-UHFFFAOYSA-N 285.328 1.875 30 40 CDEB Cn1cc(C[C@H](C=O)CNC(=O)OC(C)(C)C)cn1 98095864 JWIDTJXINOQSNT-NSHDSACASA-N 267.329 1.302 30 40 CDEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)s1 76723571 IVIWXBQITMXESS-UHFFFAOYSA-N 275.351 1.318 30 40 CDEB Cc1cc(C)cc(C(=O)NC/C(O)=N/c2ncn[nH]2)c1 23141964 FNTMNNBPOOOPGX-UHFFFAOYSA-N 273.296 1.440 30 40 CDEB CNC(=O)c1cccc(C(=O)[C@H](C#N)c2ccccn2)c1 76825647 QNWVUYTTYLZVSM-CYBMUJFWSA-N 279.299 1.931 30 40 CDEB C=CCNC(=O)[C@@H]1[C@@H](C(=O)NCC=C)[C@H]2C=C[C@H]1C2 104185318 UTYILTQSWPUKME-CYDGBPFRSA-N 260.337 1.029 30 40 CDEB CC(=O)NC[C@@H]1CN(Cc2cc(C#N)ccc2F)CCO1 172183432 WCIOZLIOHLNINQ-CQSZACIVSA-N 291.326 1.034 30 40 CDEB COc1cc(C/C(C)=N/O)c(OC)c2c1OCO2 15107053 WCNNZBWZNAEYBH-NTUHNPAUSA-N 253.254 1.825 30 40 CDEB C/C(=N\Nc1cc(C)nc2ncnn12)c1ccco1 7986689 JKVMWRIUYJZQBW-CXUHLZMHSA-N 256.269 1.862 30 40 CDEB Cc1ccc(C)c(CC(=O)N2CCOC[C@H]2C#N)c1 81739328 PNANNLDDXYDSRQ-CQSZACIVSA-N 258.321 1.597 30 40 CDEB CC[C@@H](C(N)=O)n1c(C)nnc1-c1cccc(C#N)c1 97141641 YGVJIIQNHWYAST-LBPRGKRZSA-N 269.308 1.562 30 40 CDEB CCN1CCN(/C=C2/C(=O)Oc3ccccc3C2=O)CC1 21486596 FKSKYRKQMUOVRY-ACCUITESSA-N 286.331 1.310 30 40 CDEB Cc1ccc(NC(=O)C(=O)N(C)[C@@H](C)CC#N)c(C)n1 132185745 NQPKPSSFIQXKBR-JTQLQIEISA-N 274.324 1.398 30 40 CDEB C=CCNC(=O)c1ccc(OCC(=O)C2CC2)cc1 49027468 LBNQLIUGFITJNH-UHFFFAOYSA-N 259.305 1.960 30 40 CDEB C[C@@H](c1ncn(CCC#N)n1)N1C(=O)c2ccccc2C1=O 95532238 YLGQZJSWIGMKRV-JTQLQIEISA-N 295.302 1.549 30 40 CDEB C[C@H](/C(=N/O)c1cccc(Cl)c1)S(C)(=O)=O 96524476 LMZZZLISYYJRCD-NNWJWWOGSA-N 261.730 1.951 30 40 CDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccncc1 97953734 ADHWMAXQFPBUNX-SOUVJXGZSA-N 288.347 1.656 30 40 CDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccc(C)o1 96056525 SEBMUNJXDDIHDM-CHWSQXEVSA-N 288.347 1.980 30 40 CDEB COC(=O)C(=NC(=O)C(F)(F)F)C(F)(F)F 256124622 XVAPGVSZBZOUTQ-UHFFFAOYSA-N 251.082 1.252 30 40 CDEB CC[C@H]1CN(CCCCC#N)CCN1C[C@@H](C)O 72279805 NXLKWBQIXBALEE-KGLIPLIRSA-N 253.390 1.457 30 40 CDEB CN(c1nc2c(cc1C#N)CCC2)[C@@H]1CC[C@@]1(C)O 1776009653 VRQWPKYHVMFMJV-UKRRQHHQSA-N 257.337 1.792 30 40 CDEB N#CCN(CCO)Cc1cc(Br)ccc1F 57842211 AOLHFUOAKFQYHU-UHFFFAOYSA-N 287.132 1.906 30 40 CDEB N#CC1(c2ncccc2Br)CC(=O)C1 1536059211 LXRQVSPXALUCOV-UHFFFAOYSA-N 251.083 1.968 30 40 CDEB CCCCNC(=O)COCC(=O)Nc1ccc(C#N)cc1 12630407 JREVLZBFWMGDKG-UHFFFAOYSA-N 289.335 1.430 30 40 CDEB N#CCc1c(C#N)c(N)nc(NCc2cccnc2)c1C#N 19791969 CWCZEXIJVWLPIC-UHFFFAOYSA-N 289.302 1.480 30 40 CDEB CC1(C)OB(c2cnc(N3C=CCCC3)nc2)OC1(C)C 169748174 MODTVINFYSCUFU-UHFFFAOYSA-N 287.172 1.890 30 40 CDEB COc1ccc(OC)c(/C=N/n2c(C)nnc2S)c1 5410225 FTLMIXAZLDVVSP-NTUHNPAUSA-N 278.337 1.775 30 40 CDEB Cc1ccc(NC(=O)Cn2cnc(C#N)n2)cc1C 12981818 VIRPBLMLMCSUQI-UHFFFAOYSA-N 255.281 1.405 30 40 CDEB Nc1ncnc(N/N=C/c2ccccc2)c1[N+](=O)[O-] 4063178 DLJKQKDIAPOOGG-GIDUJCDVSA-N 258.241 1.413 30 40 CDEB CCN(CC)CC#CCNC(=O)c1ccc(C#N)cc1 75164404 NDNWEDFZYWDAED-UHFFFAOYSA-N 269.348 1.633 30 40 CDEB C=CCn1c(C)nnc1S[C@@H]1C[C@@H](C)OC1=O 40462926 XNABQZJDMMIWFH-VXNVDRBHSA-N 253.327 1.569 30 40 CDEB N#Cc1ccc(NC(=O)CCSCC(N)=O)cc1 32772254 JZTUSAUKKRCIOE-UHFFFAOYSA-N 263.322 1.105 30 40 CDEB Clc1ccccc1/C=N/C12CN3CN(CN(C3)C1)C2 19322960 LHINGAPRZJZALR-FZSIALSZSA-N 276.771 1.317 30 40 CDEB CCN(CC)CC#C[C@@H](C)OC(=O)c1cc(C#N)cn1C 89967871 XZVZJJYCMFGQGU-CYBMUJFWSA-N 287.363 1.787 30 40 CDEB O=C1C=CC(=O)C1(Br)Br 1595507 KLJUSYWXYFXFLM-UHFFFAOYSA-N 253.877 1.181 30 40 CDEB N#Cc1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1 9234848 RLFLBMBTRSGZJM-AATRIKPKSA-N 284.231 1.426 30 40 CDEB CN(C)c1ncncc1NC(=O)c1cc(C#N)cn1C 89754961 LHSYSGLJOZJGHA-UHFFFAOYSA-N 270.296 1.005 30 40 CDEB CCOc1cc(OC)ccc1C(=O)/C=C(\O)C(=O)O 106679492 ZLVMRESJAJZUEZ-XFFZJAGNSA-N 266.249 1.803 30 40 CDEB C=CCN(C(=O)CN1CSCC1=O)c1ccccc1 58642198 ARYXVLDRKXUQDA-UHFFFAOYSA-N 276.361 1.739 30 40 CDEB COc1ccc(NC(=O)C[n+]2ccc(N)cc2)cc1 2528450 SYGKADVEZYWROT-UHFFFAOYSA-O 258.301 1.204 30 40 CDEB O=S1(=O)CC[C@@H](/N=C/c2ccc(Br)o2)C1 11913841 SCVTYSOKQFKKBR-IGCGCMMHSA-N 292.154 1.648 30 40 CDEB C#CCNC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2 13020872 OTULSXHXUCVEBK-UHFFFAOYSA-N 258.321 1.841 30 40 CDEB C=CCNC(=O)CNC(C)(C)c1ccc2c(c1)OCCO2 65494129 ZDUMYINVHKORDT-UHFFFAOYSA-N 290.363 1.585 30 40 CDEB COCCn1c(SCC#N)nc2ccccc2c1=O 6627166 VOLOZVAZOOPICH-UHFFFAOYSA-N 275.333 1.659 30 40 CDEB C#CCNC(=O)NC[C@H](c1ccc(Cl)cc1)N(C)C 96446076 ROGDXJRXWROJGK-CYBMUJFWSA-N 279.771 1.875 30 40 CDEB CC(=O)N[C@@H](C(=O)Nc1ccc(CC#N)cc1)C(C)C 8126363 SWEYZGKYBAIROI-CQSZACIVSA-N 273.336 1.852 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1Cl)C(=O)N1CCNC1=O 8256725 GAEDVWBSHBJURE-MRVPVSSYSA-N 293.710 1.531 30 40 CDEB Cc1ccc(C#N)c(NC[C@@H]2CC(=O)N(C3CC3)C2)n1 32503338 ONMUNJWKSIMHOQ-NSHDSACASA-N 270.336 1.685 30 40 CDEB C=CCNS(=O)(=O)c1ccc(NC(C)=O)c(C)c1 408601117 ACHDLDCGMGDVLZ-UHFFFAOYSA-N 268.338 1.418 30 40 CDEB CN(C)[C@@H](C/N=C(\N)N1CCCCCC1)C1CC1 126017962 RKPIGZTVZAUOGE-ZDUSSCGKSA-N 252.406 1.517 30 40 CDEB C=CCN1CCCN(C(=O)CCc2cnn(C)c2C)CC1 72252448 PUBYZKRERVUYBN-UHFFFAOYSA-N 290.411 1.381 30 40 CDEB Cc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1 225859619 UEOWSHLNDVROGJ-UHFFFAOYSA-N 254.293 1.889 30 40 CDEB C=CCNC[C@@H](O)COCCOc1ccc(F)cc1 41690358 DXYIJHNAYITEFQ-CYBMUJFWSA-N 269.316 1.358 30 40 CDEB C/N=C(/NCc1cc(OC)ccc1OC(F)F)N(C)C 97229925 QLKCLSJDLGCNSK-UHFFFAOYSA-N 287.310 1.934 30 40 CDEB CN(CC#N)CC(=O)Nc1ccc(F)c(F)c1F 35946727 LFTZZRVNBORIHF-UHFFFAOYSA-N 257.215 1.498 30 40 CDEB N#Cc1ccc(OCC(=O)N2CCCC[C@H]2C(=O)O)cc1 36966364 JWJXYNNUKCEGOS-ZDUSSCGKSA-N 288.303 1.403 30 40 CDEB N=C(N)S[C@H]1Sc2ccccc2N(O)C1=O 16524873 BMHOGVOZNNRDAQ-MRVPVSSYSA-N 255.324 1.467 30 40 CDEB COc1cccc(/C=N/NC(=S)NC(C)C)c1 3272803 MPYGUPRRUUDMFG-MDWZMJQESA-N 251.355 1.902 30 40 CDEB C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@](C)(O)C1=O 238768875 REQRRQKXUWRLQY-KGAWMYLDSA-N 264.277 1.666 30 40 CDEB biogenic,in-vitro Cc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)o1 103613671 MXXIFIBEFAUNGX-SNVBAGLBSA-N 269.260 1.944 30 40 CDEB COc1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1 3052899 CMQRVSPKRIIKTM-UHFFFAOYSA-N 261.668 1.766 30 40 CDEB C=CCOC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)OCC=C 4428466 GSJILIBJNYDORI-MPZDIEGVSA-N 262.305 1.883 30 40 CDEB C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H](O)CC[C@@H](O)[C@@H]12 4831269 AOMIEBNQFOURPP-XLWJZTARSA-N 250.338 1.824 30 40 CDEB O=C1N[C@@H](c2ccc(O)cc2)C(C(=O)c2ccco2)=C1O 4901741 OPFTUKHRDSJEBN-LBPRGKRZSA-N 285.255 1.851 30 40 CDEB C=C[C@H](C)NC(=O)N1CCC(CC(=O)N(C)C)CC1 96004741 JXOWPRHCUSLXOO-NSHDSACASA-N 267.373 1.461 30 40 CDEB CN(C)c1nc(N)nc(ON=C2CCCCC2)n1 3956851 DTZSIDFGCUBHRJ-UHFFFAOYSA-N 250.306 1.219 30 40 CDEB CNC(=O)O/N=C(/Cc1nccn1C)c1ccccc1 5489702 WGGGGKSXHFGBSG-ATVHPVEESA-N 272.308 1.723 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C\c2cn(C)nc2C)cc1 4615061 HIFDDJXOVCOOGL-ZSOIEALJSA-N 292.364 1.349 30 40 CDEB COC(=O)C[C@H](C#N)c1cc(OC)c(OC)cc1[N+](=O)[O-] 15109062 HRWRBHWBIXXULQ-MRVPVSSYSA-N 294.263 1.782 30 40 CDEB C=CCNC(=O)COC(=O)c1c(F)cccc1Cl 7735573 QRNDEMLGJXPVOT-UHFFFAOYSA-N 271.675 1.938 30 40 CDEB C=C(C)CN1CCC(NC(=O)NCc2cccnc2)CC1 71879647 XMGKFOUAOBRRJH-UHFFFAOYSA-N 288.395 1.921 30 40 CDEB N#C[C@H]1CCC[C@H]1NC(=O)c1cccc([N+](=O)[O-])c1N 95408026 LEUNFRBICAWSMB-PSASIEDQSA-N 274.280 1.599 30 40 CDEB OC[C@H](O)CSCC#Cc1ccc(Cl)cc1 85254550 BRFFGQSDNWSJRV-LBPRGKRZSA-N 256.754 1.778 30 40 CDEB CCC[C@@H](C#N)NS(=O)(=O)c1c(CC)nn(C)c1CC 89495785 DLLXOQYQACAUMM-JTQLQIEISA-N 298.412 1.515 30 40 CDEB C[C@]12CN(/N=C/c3ccncc3)[C@]3(C(N)=O)C[C@H]1CC[C@]23C 35982079 UAZXCDHIGULQGJ-KLJYRNMBSA-N 298.390 1.782 30 40 CDEB Cc1nn(C)cc1/C=C1\C(=O)Oc2ccccc2C1=O 36619573 GKKGRVGFXAOJFC-GHXNOFRVSA-N 268.272 1.914 30 40 CDEB Cc1ccc(C(=O)O[C@@H]2CCCC[C@@H]2C#N)c(=O)[nH]1 78612110 MALRWBKPSYGSEP-ZYHUDNBSSA-N 260.293 1.923 30 40 CDEB CCOC(=O)[C@@]1(C#N)CC[C@H](S(=O)(=O)CC)C1 217943731 PFZKIOQZKIKZRB-ONGXEEELSA-N 259.327 1.047 30 40 CDEB C[C@H]1OCC[C@H]1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 130274010 IWGKVGPPJQXLQE-IAQYHMDHSA-N 286.331 1.573 30 40 CDEB N#Cc1ccc(OCCCN2CCC[C@H](O)C2)cc1 48331262 SYLPEBTXFOOBOG-AWEZNQCLSA-N 260.337 1.784 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)c3ccncc3)CC2)cn1 94132923 WCOROGFRWCGAIT-UHFFFAOYSA-N 293.330 1.311 30 40 CDEB N#CC1(c2cccc(Br)n2)CC(=O)C1 1536041363 KANXBKVNSXVTIY-UHFFFAOYSA-N 251.083 1.968 30 40 CDEB CCc1nnc(N/N=C/c2cccc(OC)c2OC)n1N 16162591 WJXSBBMPRZWOBW-OVCLIPMQSA-N 290.327 1.018 30 40 CDEB c1c(OC[C@@H]2CO2)cc(OC[C@@H]2CO2)cc1OC[C@@H]1CO1 100499036 BWDQITNIYSXSON-RBSFLKMASA-N 294.303 1.019 30 40 CDEB N#Cc1ccnc(N2CCC(Oc3nccs3)CC2)n1 2086854696 VCCHBAQHRGNMJE-UHFFFAOYSA-N 287.348 1.853 30 40 CDEB C=CCN(CC=C)C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 4651068 FCKLUYADEWMDCC-XQHKEYJVSA-N 263.337 1.934 30 40 CDEB O=S1(=O)N=C(N/N=C/c2ccccc2)c2ccccc21 88914 CTBZNQJFAYDDSK-XNTDXEJSSA-N 285.328 1.759 30 40 CDEB CCOC1(OCC)[C@@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 104107523 XASLFPSUTPOQSX-VXGBXAGGSA-N 282.303 1.639 30 40 CDEB CC1(C)[N+]([O-])=C2C(=[N+]([O-])C1(C)C)c1ccccc1/C2=N/O 100745208 ZBJZGOQXNMZXEK-WJDWOHSUSA-N 287.319 1.700 30 40 CDEB C[C@H](CC#N)NC(=O)c1cc(=O)c2ccccc2o1 58357112 GHCAZUKMZQEBHA-SECBINFHSA-N 256.261 1.825 30 40 CDEB CC[C@H](C)/N=C(/N)NCCCn1nc(C)cc1C 58308716 ZFZIEDMXBWLBAX-JTQLQIEISA-N 251.378 1.593 30 40 CDEB Cc1noc2ncc(C(=O)N[C@]3(C#N)CCSC3)cc12 58403600 QCJXDXSKBOABMQ-ZDUSSCGKSA-N 288.332 1.660 30 40 CDEB CN(C)C(=NCc1ccn(C2CCCC2)n1)N(C)C 119589682 CRUMSKMQRQWSPX-UHFFFAOYSA-N 263.389 1.977 30 40 CDEB Ic1cccc(/C=N/c2nnn[nH]2)c1 104954603 WPYRCSLJZDPICN-BJMVGYQFSA-N 299.075 1.555 30 40 CDEB O=C1C[C@@H](C(=O)O)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 20153917 HYNJWHCDMJLCDQ-GHMZBOCLSA-N 285.299 1.608 30 40 CDEB N#Cc1cccn(CCOc2cccc([N+](=O)[O-])c2)c1=O 96007387 DGIYZSANYKYWNE-UHFFFAOYSA-N 285.259 1.707 30 40 CDEB CC(C)(C)c1ccc(=O)n(C[C@@H](C#N)CCC#N)n1 66969390 HSETXBKXLJCYBU-LLVKDONJSA-N 258.325 1.984 30 40 CDEB O=c1c(/C(O)=N/c2nncs2)c(O)[nH]c2ccccc12 5819318 DEGCCTINXYXTHN-UHFFFAOYSA-N 288.288 1.722 30 40 CDEB Cc1cc(N2CCCC2)nc(N2CCN(C)CC2)c1C#N 71283870 IKCIFOVPYNXGOY-UHFFFAOYSA-N 285.395 1.614 30 40 CDEB C/C(=N\NC(N)=S)c1cnc(N2CCCCC2)nc1C 43761130 CONKHGRVIJTQFS-LICLKQGHSA-N 292.412 1.333 30 40 CDEB CN(C)C(=NC[C@H](Cc1ccccc1)N(C)C)N(C)C 252510205 ZDVNBHCTGPQLKY-HNNXBMFYSA-N 276.428 1.639 30 40 CDEB CN(CC#N)C(=O)C(C)(C)c1ccc2c(c1)OCCO2 72072139 ZEZQHSCAACDYQC-UHFFFAOYSA-N 274.320 1.717 30 40 CDEB C#CCNC(=O)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1 48685026 WLZMIDIXFQQGMD-LLVKDONJSA-N 281.356 1.318 30 40 CDEB CC[C@@H](CO)N1CCN(Cc2ccc(C#N)cc2)CC1 75961619 KWFIZXSYMUBNJX-INIZCTEOSA-N 273.380 1.447 30 40 CDEB Cc1cnc(CNS(=O)(=O)c2cccc(F)c2C#N)o1 95433326 GTYTZKCMXPEFRR-UHFFFAOYSA-N 295.295 1.472 30 40 CDEB CC(=C1C(=O)NC(=O)NC1=O)c1ccc(CCC#N)cc1 5631485 CNKSOVMNEUGERW-UHFFFAOYSA-N 283.287 1.282 30 40 CDEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cn(C)nc1C 6527424 UYCQCWRSDDFOGO-GFCCVEGCSA-N 272.312 1.198 30 40 CDEB C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H]3[C@H](C)C[C@H](O)[C@@H]12 253388439 VNVJJYZZBJKJFF-FRXDIREXSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro N#Cc1ccccc1S(=O)(=O)N1CCC(F)(F)CC1 404784742 XSUXGSJJGPDEFF-UHFFFAOYSA-N 286.303 1.978 30 40 CDEB CCC[C@@H](C#N)NC(=O)c1cccc2c1OCCO2 40353408 JUMWZFBMPAPVFK-JTQLQIEISA-N 260.293 1.880 30 40 CDEB COc1nc(N)c(S(=O)(=O)c2ccccc2)cc1C#N 20366049 POFXOAUYEITUSF-UHFFFAOYSA-N 289.316 1.377 30 40 CDEB C#CC[C@@H](C)OC(=O)c1cccc(-n2cccn2)n1 79052411 DGPZDUNEQYKXKB-LLVKDONJSA-N 255.277 1.836 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCO[C@H](C)C1 105557769 YKOIKTDFZVSRJG-YRGRVCCFSA-N 267.373 1.150 30 40 CDEB CN(C)CCCNC(=S)Nc1ccc(CC#N)cc1 7369121 ADATZYRZBZZFOJ-UHFFFAOYSA-N 276.409 1.991 30 40 CDEB C/C(=N\OCC(=O)O[C@@H](C)C#N)c1ccc2c(c1)OCO2 7631878 MYAZBFAHXTWBNH-RKMZRFOKSA-N 290.275 1.611 30 40 CDEB C#CCNC(=O)c1cc2cc(OC)ccc2nc1C 26260616 WSOKJZPTYXCODA-UHFFFAOYSA-N 254.289 1.915 30 40 CDEB C[C@@H]1COCCN1C(=O)COc1ccc(CC#N)cc1 57304815 UWBAEHDKLIUUCI-GFCCVEGCSA-N 274.320 1.379 30 40 CDEB N#Cc1cccnc1NC[C@@H]1CN2CCCC[C@H]2CO1 108326418 WDURPBQFPQRPBG-UONOGXRCSA-N 272.352 1.618 30 40 CDEB N=C(N/N=C/c1c(F)cccc1Cl)c1nonc1N 2202726 LCKPBDPORJLVCU-SYZQJQIISA-N 282.666 1.393 30 40 CDEB CCOC(=O)c1sc(-n2ncc(C#N)c2N)nc1C 4513171 OCGAYRUTRRQDLJ-UHFFFAOYSA-N 277.309 1.268 30 40 CDEB CN(C)Cc1ccc(C(=O)N2CCOC[C@H]2C#N)cc1 96449657 VTDBICRWWBOXLT-CQSZACIVSA-N 273.336 1.113 30 40 CDEB CNS(=O)(=O)C[C@@H]1CCCN1c1ccc(C#N)cc1F 96455841 CXAWTPBQMPMKCV-NSHDSACASA-N 297.355 1.215 30 40 CDEB C=CCn1nnnc1SCC(=O)Nc1nccs1 8021516 RULKLMMHSZQPIG-UHFFFAOYSA-N 282.354 1.046 30 40 CDEB C/N=C(/NCc1ccc(C)cc1OCCOC)N(C)C 95975711 XEMUKOLNTSXXKK-UHFFFAOYSA-N 279.384 1.657 30 40 CDEB Cc1cc(C)c(C#N)c(NCC2(O)CCOCC2)n1 86485484 GBKPGSAMEAGDSV-UHFFFAOYSA-N 261.325 1.524 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C#N)CO 218020642 WVSXHUFUQSFFFC-XQQFMLRXSA-N 265.334 1.089 30 40 CDEB N#CCOc1ccc(S(=O)(=O)N2CCCC2)cc1 226104854 ORWVOMJQMVELNR-UHFFFAOYSA-N 266.322 1.373 30 40 CDEB N#Cc1ccc(C(=O)N2CC(Nc3cnccn3)C2)cc1 675007985 JXTMQJPWNGJLQX-UHFFFAOYSA-N 279.303 1.285 30 40 CDEB CC(C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C 35464305 LBZXZXIGWNHGTB-UXIGCNINSA-N 284.352 1.079 30 40 CDEB biogenic,in-vitro C#CCNC(=O)CCc1c(C)nn(CC(C)C)c1C 22762708 XMKJAEKCFZACOS-UHFFFAOYSA-N 261.369 1.838 30 40 CDEB CCC[C@H](C)C(=O)[C@@H](C#N)C(=O)N1CCSCC1 101373375 QWVQDOCYNLXZOV-WDEREUQCSA-N 268.382 1.707 30 40 CDEB COc1cc(/C=C(C)/C=N/NC(N)=S)ccc1O 12362127 ZBXLALDCAFLSQU-MNJDMZAHSA-N 265.338 1.623 30 40 CDEB C=CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 3067491 SGOGBFPIBRAWFU-UHFFFAOYSA-N 272.260 1.001 30 40 CDEB CN1C(=O)Cc2cc(-c3csc(N=C(N)N)n3)ccc21 58666740 BISDBSFLFGAWMI-UHFFFAOYSA-N 287.348 1.234 30 40 CDEB CN1N=C(/C(O)=N/c2nnc(C3CC3)s2)CCC1=O 21293077 OJISEJQIYVIIHT-UHFFFAOYSA-N 279.325 1.612 30 40 CDEB CC(C)CCN1C(=O)/C(=N\NC(N)=S)c2ccccc21 5817267 ISEXFWAPQUKQNX-VBKFSLOCSA-N 290.392 1.617 30 40 CDEB C/C(O)=N/c1nc(S(=O)(=O)Cc2ccc(F)cc2)n[nH]1 21356928 NJIIJTSMDVDMIK-UHFFFAOYSA-N 298.299 1.526 30 40 CDEB C=CCN1CC[C@@]2(CNC[C@@H]2c2ccccc2)C1=O 306137175 QNNDUIAWTFUPQG-ZBFHGGJFSA-N 256.349 1.778 30 40 CDEB N#CCN1CCc2ccc(S(=O)(=O)N3CCCC3)cc21 76040271 MUPHEQKNOAICMX-UHFFFAOYSA-N 291.376 1.357 30 40 CDEB C#CCNC(=O)[C@@H]1CCCN(c2cc(C)nc(C)n2)C1 72389403 XAULKZAPESDYHH-CYBMUJFWSA-N 272.352 1.059 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)C1(C#N)C#N 218356378 OSFJCHDPAGYDAK-RYUDHWBXSA-N 278.308 1.760 30 40 CDEB N/C(=N\CCOC[C@H]1CCCO1)N1CCCCCC1 225476219 DRHMKHNWZBPSNU-CYBMUJFWSA-N 269.389 1.373 30 40 CDEB N#CCC[C@H](C#N)CN1C[C@@H]2[C@H](C1)CN1CCCC[C@H]21 195530810 JGQSPSCSSXDSNY-KLHDSHLOSA-N 272.396 1.846 30 40 CDEB C=CCN1CCC2(CCN(c3ccc(C)nn3)CC2)C1=O 96157787 NNCNCFBHLUBPMG-UHFFFAOYSA-N 286.379 1.790 30 40 CDEB CN(C)C(=NCc1ccc([S@](C)=O)cc1)N(C)C 252510908 ZREBIZPJOUVSOK-SFHVURJKSA-N 267.398 1.403 30 40 CDEB CC[C@@H](NS(=O)(=O)CCCC#N)c1ccccn1 585141904 IEHMIWYPFVWYKR-LLVKDONJSA-N 267.354 1.756 30 40 CDEB Cc1nnc(NCC2CCS(=O)(=O)CC2)c(C#N)c1C 95975082 YKMRXYZKANDGBF-UHFFFAOYSA-N 294.380 1.202 30 40 CDEB C#CCOC(=O)C[N+](C)(C)C/C=C/c1ccccc1 5007432 DSIPWXLGBBYSLX-DHZHZOJOSA-N 258.341 1.953 30 40 CDEB C=C[C@@H](C)NC(=S)NNc1ccnc(SC)n1 5674282 BCLCHSXBHOGXHA-SSDOTTSWSA-N 269.399 1.564 30 40 CDEB C/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S1 5737671 VIMVYNISHQAXDX-LLVKDONJSA-N 291.376 1.849 30 40 CDEB N#Cc1ccc(N2CCC[C@@H]2CN2CCCCC2)nn1 160451375 KZGVRFPKBLMGEI-CQSZACIVSA-N 271.368 1.803 30 40 CDEB CN(C)c1ncc(B2OC(C)(C)C(C)(C)O2)s1 203614435 MPCRUDGWMMVKEG-UHFFFAOYSA-N 254.164 1.508 30 40 CDEB N#C[C@@H](C(=O)CCc1ccccc1)C(=O)N1CCCC1 103502585 JOMQIDZIVZFAFL-AWEZNQCLSA-N 270.332 1.950 30 40 CDEB Cc1nnc(SCC#N)n1CCCN1CCCC1=O 4966589 ZHMTZWKMEXWYFJ-UHFFFAOYSA-N 279.369 1.215 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCCC[C@@H]1[C@H](C)O 106791455 ZPQTUPQVBNZYTH-GUTXKFCHSA-N 281.400 1.276 30 40 CDEB C=CCNC(=O)N1CCOC[C@@H]1C[C@@H](O)c1ccccc1 84638135 HZWCABREKVNWEK-LSDHHAIUSA-N 290.363 1.707 30 40 CDEB C=CCn1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)n1 10010760 LVQNQDHCUHSWFR-UHFFFAOYSA-N 274.240 1.020 30 40 CDEB CC(C)(C)OC(=O)N[C@H](C(=O)NCC#N)c1ccccc1 13676556 WPVXVVULHKNUFP-LBPRGKRZSA-N 289.335 1.892 30 40 CDEB CC(C)[C@@H]1NC(=O)N(Cc2ccc(C#N)cc2)C1=O 14114298 DFNQNXGYBVFCGZ-LBPRGKRZSA-N 257.293 1.635 30 40 CDEB C#CCNC(=O)CSc1nc2cc(C)ccc2[nH]1 8065611 VQYVCKHAJFDKGM-UHFFFAOYSA-N 259.334 1.713 30 40 CDEB C#CCNC(=O)N1CC[C@H](c2cc(OC)cc(OC)c2)C1 81530348 UTXCAJDERJHRQL-LBPRGKRZSA-N 288.347 1.836 30 40 CDEB N#Cc1ccc(NCCS(=O)(=O)c2ccccc2)cn1 91460497 LMALUSPNWGSZOE-UHFFFAOYSA-N 287.344 1.839 30 40 CDEB CN(C)CCn1nnnc1S[C@H](C#N)C1CCCCC1 71908686 WAJNSRZIQJZZKS-GFCCVEGCSA-N 294.428 1.799 30 40 CDEB C=CCCS(=O)(=O)Nc1ccc(-c2ncn(C)n2)cc1 97139608 WPBLLPGSBMSWKR-UHFFFAOYSA-N 292.364 1.800 30 40 CDEB CNC(=O)CCCN(C)c1ccc([N+](=O)[O-])c(C#N)c1 97145303 DAVZBCMSCZTZRG-UHFFFAOYSA-N 276.296 1.429 30 40 CDEB CC#CC/N=C(/N)N1CCN(c2ccc(F)cc2)CC1 95977414 YSSRYUUBBKUZCG-UHFFFAOYSA-N 274.343 1.286 30 40 CDEB CN/C(=N/[C@H](C)[C@H]1CCCO1)N1CCC(C)CC1 75138405 JPVURKBQWCRFLG-CHWSQXEVSA-N 253.390 1.861 30 40 CDEB NC(=S)N/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1 33248938 YAAQQGFFRHANNZ-CHHVJCJISA-N 289.316 1.812 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)C=O 218544254 UDXWYMJCYDRWFS-UPJWGTAASA-N 281.308 1.435 30 40 CDEB CCNC(=NC[C@@H](C)Cn1nc(C)cc1C)NCC 225528760 OEUZLVWYMMWNOO-LLVKDONJSA-N 265.405 1.711 30 40 CDEB CC[C@H](/C(=N/O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 96524564 IYACNKSICUFSFC-PJSNMCHCSA-N 286.309 1.596 30 40 CDEB C=C(Br)CN1CCSC[C@@H]1CC(=O)OC 95418149 NHQZHHRSKOQOGB-VIFPVBQESA-N 294.214 1.876 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2CC1CCOCC1 96055626 LOJNMSIAKZJXFW-UONOGXRCSA-N 264.369 1.274 30 40 CDEB O=c1c2ccccc2ncn1/N=C/c1ccccc1O 546955 PSAZZISWGSVOLW-RQZCQDPDSA-N 265.272 1.984 30 40 CDEB CC[N+](CC)=C1SC2=CS(=O)(=O)C[C@H]2S1 12175761 NKZNPRCZLOGQQW-MRVPVSSYSA-N 264.417 1.513 30 40 CDEB Cc1cc(C)c2c(c1)/C(=N/N=C1\NC(=O)CS1)C(=O)N2 13122964 PNCNLPDCZDJBPN-UHFFFAOYSA-N 288.332 1.179 30 40 CDEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2c3ccccc3O[C@H]21 480899 KKUHYIFZNQFYDO-VXGBXAGGSA-N 262.228 1.133 30 40 CDEB CC#C[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C(C)C 1641753 PIQGPSJRLJWWML-UKRRQHHQSA-N 265.353 1.034 30 40 CDEB C#CCOc1ccc(CCNC(=O)[C@H](C)OCC)cc1 58296994 NNVWPQIHAUSMPO-ZDUSSCGKSA-N 275.348 1.782 30 40 CDEB COc1ccc([C@@H](CN/C(N)=N/C2CC2)N(C)C)cc1 58426846 OWSKEFFSOHQCMU-CQSZACIVSA-N 276.384 1.365 30 40 CDEB C=CCNC(=O)[C@H](C)OC(=O)c1ccc(CC)c(N)c1 72312573 ZVZVUTMTUVKJDK-JTQLQIEISA-N 276.336 1.679 30 40 CDEB C=CCNC(=O)NC(=O)CSc1nc2ccccc2o1 2625235 PWBUUELMMSVBNY-UHFFFAOYSA-N 291.332 1.932 30 40 CDEB C/N=C1/S[C@@H](CC(=O)NCc2ccccc2)C(=O)N1C 4723229 RGHANVKOAJRSBA-AKCBPTIMSA-N 291.376 1.253 30 40 CDEB CCOc1ccc(/C=N/Nc2cc[nH]c(=O)n2)cc1 4980969 KUQGLYTXECXTJY-OQLLNIDSSA-N 258.281 1.615 30 40 CDEB C=CCc1ccccc1OC[C@H](O)CN1CCNCC1 19735667 XXEZXLBLUNQIJY-OAHLLOKOSA-N 276.380 1.060 30 40 CDEB C/C(=N/N1CCOCC1)c1cnc2cc(C)nn2c1C 96993948 ZGTNCGKZPLUCKP-BOPFTXTBSA-N 273.340 1.402 30 40 CDEB CC#CCN1C(=O)N[C@@]2(CC(C)(C)OC2(C)C)C1=O 97144631 CXBOABYLSFBKIS-AWEZNQCLSA-N 264.325 1.278 30 40 CDEB Cc1cc(O)nc(NN=Cc2ccc([N+](=O)[O-])o2)n1 254612679 WLKZNODGBBNCRM-UHFFFAOYSA-N 263.213 1.438 30 40 CDEB COC(=O)C[C@@H](C)NC(=O)c1cccc(CC#N)c1 74689977 OIQVUCARUMXIPS-SNVBAGLBSA-N 260.293 1.434 30 40 CDEB C#CCCN1CCN(C(=O)c2c(F)ccc(F)c2F)CC1 121205525 QDFXMEIQSTYHKP-UHFFFAOYSA-N 296.292 1.885 30 40 CDEB N/C(COc1ccc(OC(F)(F)F)cc1)=N\O 40165584 LXPPQSGMZFUBPI-UHFFFAOYSA-N 250.176 1.710 30 40 CDEB COc1ccc(CN(C)CC(=O)NCCC#N)cc1F 48264791 NEYYINOZVXHIGK-UHFFFAOYSA-N 279.315 1.296 30 40 CDEB C=CCC[C@@H](O)CN1CCN(C(=O)C(C)C)CC1 96473528 CNFJRVDNQOFSOP-CYBMUJFWSA-N 254.374 1.114 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C[C@@H]12)[C@@](C)(O)CC[C@H]3O 13321122 PHYFACKULSRHQU-JWAKXMNJSA-N 266.337 1.406 30 40 CDEB CC[C@@](C)(C#N)NC(=O)c1cccc(S(C)(=O)=O)c1 40358430 ALNLVLPAPNCGLD-ZDUSSCGKSA-N 280.349 1.512 30 40 CDEB Cc1nnc(N/N=C/C2=CC[C@H]3C[C@H]2C3(C)C)[nH]c1=O 102407048 HKHMGKUIFFMBTM-MTSWXOILSA-N 273.340 1.863 30 40 CDEB NC(=O)c1ccccc1/N=C/c1ccc(O)c(O)c1 96088 AFYXSRSPVGUSAK-LZYBPNLTSA-N 256.261 1.947 30 40 CDEB O=C1CN(/N=C2/CCCOc3ccc(F)cc32)C(=O)N1 42645076 WAVLQZKJVGGXRU-YBEGLDIGSA-N 277.255 1.254 30 40 CDEB C=CCNc1nc(NCCCOC)nc(SC)n1 2546513 ZCKQHUDOTZAQRS-UHFFFAOYSA-N 269.374 1.640 30 40 CDEB CC(C)C[C@@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3168781 MRDHSEHRNNHARP-NVXWUHKLSA-N 289.375 1.878 30 40 CDEB C=CCNC(=O)[C@H](C)N1CCN(c2ccccc2O)CC1 57503811 HOQPACGWVZAKTJ-ZDUSSCGKSA-N 289.379 1.205 30 40 CDEB COC1=CC=C[C@@H]2C=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 104283994 ZAWYPELGRUWVKH-VXGBXAGGSA-N 262.272 1.956 30 40 CDEB CN1CC[C@H](C(=O)N(C)Cc2ccc(C#N)cc2)CC1=O 45250589 BQWPPLCPUYOMSX-AWEZNQCLSA-N 285.347 1.385 30 40 CDEB C=CCNc1nc2nonc2nc1NC1CCCC1 11762284 GCLJURDHSUILKR-UHFFFAOYSA-N 260.301 1.965 30 40 CDEB N#CC1(NC(=O)CNC(=O)c2cccc(F)c2)CCC1 96008019 XTVBBPFFQKRZLF-UHFFFAOYSA-N 275.283 1.118 30 40 CDEB Cc1cc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)no1 97378110 OWPJWFGNZSOKPT-UHFFFAOYSA-N 283.287 1.758 30 40 CDEB N#CC1(NC(=O)COC(=O)[C@H]2CCCO2)CCCCC1 7034105 FHCJOWTUMPWCFX-LLVKDONJSA-N 280.324 1.051 30 40 CDEB COCCN(CCC#N)Cc1nc2ccccc2n1C 72689652 YFXSLHYCZQMKRP-UHFFFAOYSA-N 272.352 1.935 30 40 CDEB COC(=O)CN(CC#N)C(=O)c1cc(C)sc1C 96414478 LTTHJXFOXMKBGB-UHFFFAOYSA-N 266.322 1.504 30 40 CDEB C#CCNC(=O)CN(C)[C@@H]1C[C@H](OCC)C12CCCC2 71920961 FHBNCDBIVQBHMJ-KGLIPLIRSA-N 278.396 1.405 30 40 CDEB CN(CC#N)C(=O)[C@@H]1CSCN1C(=O)CC(C)(C)C 69918639 YTYIRXKGTTUPSJ-JTQLQIEISA-N 283.397 1.306 30 40 CDEB CCC[C@@H](C#N)NC(=O)C1CCN(c2ncccn2)CC1 71924369 WWDOWBICYSSMOX-ZDUSSCGKSA-N 287.367 1.501 30 40 CDEB N/C(=N/Cc1ncccc1F)N1CCCCCC1 97020742 GANMEHNVSRKHGW-UHFFFAOYSA-N 250.321 1.911 30 40 CDEB CC(=O)N1CC[C@H](NCc2cc(C#N)n(C)c2C)[C@H](C)C1 89536570 YRLVAHFKAVQHIP-BZNIZROVSA-N 288.395 1.552 30 40 CDEB C=CCNS(=O)(=O)c1ccc(C)c(C(=O)NCCC)c1 408601018 DMQXMOSTMKTXIT-UHFFFAOYSA-N 296.392 1.599 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C#N 218414455 KOILCMMVQXPUNI-SRVKXCTJSA-N 284.768 1.462 30 40 CDEB CC(C)c1[nH]c(=O)c(C#N)cc1I 43828216 KHTTYKNCKUPZPW-UHFFFAOYSA-N 288.088 1.975 30 40 CDEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(C)=O 222897397 GVFPCJUZFBLWFJ-LLVKDONJSA-N 278.327 1.865 30 40 CDEB CCN(C(=O)c1cc(C#N)c[nH]1)c1ccc(OC)nc1 195533954 OEXXYUJVHJAXRU-UHFFFAOYSA-N 270.292 1.957 30 40 CDEB O=C(OCC#Cc1ccc(Cl)cc1)[C@H]1COCCO1 96453075 XMJYIFBOLWLWHR-CYBMUJFWSA-N 280.707 1.650 30 40 CDEB CC(C)(C)OC(=O)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100046502 SMTQMXCDEUEZRS-AATLWQCWSA-N 279.292 1.660 30 40 CDEB in-vitro CCS(=O)(=O)CCN(C)CCOc1cccc(C#N)c1 95398575 WYKJWQVVTNMUJS-UHFFFAOYSA-N 296.392 1.304 30 40 CDEB N#Cc1cccc(NC(=O)Cn2ccccc2=O)c1 17477445 HAQYISNKVVYFLZ-UHFFFAOYSA-N 253.261 1.359 30 40 CDEB C=CCNC(=O)COC(=O)COc1ccc(Cl)cc1 3316980 ICVWAIYKXUWCJF-UHFFFAOYSA-N 283.711 1.564 30 40 CDEB N#Cc1ccsc1NC(=O)CCNC(=O)c1ccoc1 33151372 PQKDCLPCJWKWKF-UHFFFAOYSA-N 289.316 1.971 30 40 CDEB N#Cc1ccccc1NC(=O)C(=O)NCCc1ccccc1 4583643 XKTMLDPIEVORKF-UHFFFAOYSA-N 293.326 1.856 30 40 CDEB N#Cc1cccc(C(=O)N2CCC(CC(N)=O)CC2)c1 40542527 HCJMALKBFTUSPH-UHFFFAOYSA-N 271.320 1.286 30 40 CDEB Cc1csc(CCNC(=O)CSCC#N)n1 40516616 UMELXWITUZDBKL-UHFFFAOYSA-N 255.368 1.367 30 40 CDEB Cc1ccc(-n2nc(CCCN)c(C#N)c2N)cc1 32627810 HPRVIGAGNKYMLS-UHFFFAOYSA-N 255.325 1.526 30 40 CDEB C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@@]1(O)C=CC(=O)[C@]21C 4900011 LLQCRTZROWMVOL-GRPXYMBPSA-N 262.305 1.390 30 40 CDEB N#CCSc1nnc(COc2ccccc2F)n1N 7976106 JLNINWZZIGUDLM-UHFFFAOYSA-N 279.300 1.326 30 40 CDEB C=CC/N=C(\N)NCCCCN(C)c1ccccc1 58213967 SCAYTHAIROPGQM-UHFFFAOYSA-N 260.385 1.993 30 40 CDEB CCCN(CC#N)CC(=O)NCCc1cccs1 58392423 DOWOYQRZGHLCQN-UHFFFAOYSA-N 265.382 1.642 30 40 CDEB Cc1cc(NCCO)nc(NCc2ccco2)c1C#N 71283605 HGYSWGQORPFUQW-UHFFFAOYSA-N 272.308 1.871 30 40 CDEB N#Cc1ncn(Cc2cccc3c2OCCO3)c1C#N 97146347 MUJPAJDOMVYHNJ-UHFFFAOYSA-N 266.260 1.446 30 40 CDEB CN(CC#N)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 97141680 QAQGXSHCMOISOD-UHFFFAOYSA-N 294.163 1.720 30 40 CDEB C=C(C)CN(CCOC)S(=O)(=O)c1ccc(C#N)cc1 92892616 XHDNUWXDMVCFIR-UHFFFAOYSA-N 294.376 1.771 30 40 CDEB N#Cc1nccnc1NCCCc1nnc2ccccn12 75091842 KXFHPVKJICZUIK-UHFFFAOYSA-N 279.307 1.436 30 40 CDEB Cn1c(/C(O)=N/S(C)(=O)=O)ccc1-c1ccccc1 76758471 JUZMPSZFNJXBGM-UHFFFAOYSA-N 278.333 1.956 30 40 CDEB COCC(=O)NCCNc1nc2c(C)cccc2cc1C#N 35312831 MMTZJUYNUVOAFU-UHFFFAOYSA-N 298.346 1.589 30 40 CDEB Cc1nc2ncc(B3OC(C)(C)C(C)(C)O3)cn2c1C 199488358 BHRVIUPYDDNZCA-UHFFFAOYSA-N 273.145 1.645 30 40 CDEB OCC[C@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2 257345304 VUNZXGNWQTWYDB-IWJNMDARSA-N 252.358 1.852 30 40 CDEB COC[C@H](C)NC(=O)[C@H](C#N)C(=O)c1cc(C)cc(C)c1 103502960 YOKIBJVTUZPYJK-GXTWGEPZSA-N 288.347 1.777 30 40 CDEB COc1ccccc1N/N=C(\C#N)C(=N)N1CCOCC1 66856 OIVUGUIEOZIIPO-SHOYQAJCSA-N 287.323 1.296 30 40 CDEB C=CCN1CCC[C@]12CCCN(S(=O)(=O)C1CC1)C2 2055785450 XOCADRXFKIESIS-CQSZACIVSA-N 284.425 1.595 30 40 CDEB CCCCC(=O)N(O)[C@@H]1CC(=O)N(c2ccccc2)C1=O 101115169 AANLCHFUPRZFDP-GFCCVEGCSA-N 290.319 1.727 30 40 CDEB C=CCn1c(C)nnc1S[C@H](CC)C(=O)OC 40477437 PRKUHFJUQYBMBJ-SECBINFHSA-N 255.343 1.816 30 40 CDEB NC(N)=Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 20413963 ZVKVSJYNMPQIJZ-UHFFFAOYSA-N 263.282 1.623 30 40 CDEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccn1 4535541 FMBCJPXSNIXYDN-CYBMUJFWSA-N 290.319 1.403 30 40 CDEB C=C(C)CNC(=S)N1CCN(c2ccc(O)cc2)CC1 6238138 DVEAYWNZMNOODB-UHFFFAOYSA-N 291.420 1.965 30 40 CDEB COc1cn(-c2ccccc2)nc1C(=O)OCC#N 7600192 JMOVECHBVITMKY-UHFFFAOYSA-N 257.249 1.561 30 40 CDEB C#Cc1cccc(NC(=O)NCCCNC(C)=O)c1 43983365 PEFLFBGIIJVNRF-UHFFFAOYSA-N 259.309 1.316 30 40 CDEB CCCCCC/C=N/N1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 104384229 OIZHTLIILAFLPD-AQZDREDISA-N 276.336 1.881 30 40 CDEB C[C@@H](CC#N)N1CCN(C(=O)c2ccsc2)CC1 48894704 MJSZRXHVLWNUAN-NSHDSACASA-N 263.366 1.808 30 40 CDEB CCCN(C(=O)c1ccc(C#N)cc1)[C@H]1CCNC1 71315535 IRMWMVUHEYGPSC-AWEZNQCLSA-N 257.337 1.772 30 40 CDEB C=C(C)[C@]1(O)C[C@]2(C)C(=CC1=O)CC[C@H](O)[C@@H]2C 13486061 SFNQVDIXXKZSCB-HQRZJTNHSA-N 250.338 1.990 30 40 CDEB biogenic N#CCN(C(=O)CCNC(=O)OCC(F)(F)F)C1CC1 65554056 YNZFAIUYGDEZKP-UHFFFAOYSA-N 293.245 1.180 30 40 CDEB CCOC(=O)NC(=O)/C(C#N)=N\Nc1cccc(Cl)c1 5325813 SQHROYQWWZYWAP-YVLHZVERSA-N 294.698 1.904 30 40 CDEB CC/N=C(\NCCCOC[C@H]1CCCO1)NCC1CCC1 95397730 DIWCEUCAUAJOHY-OAHLLOKOSA-N 297.443 1.927 30 40 CDEB N#CCSCCCN1CCCC[C@H]1c1nc[nH]n1 95454738 BKCMANPNNLXXSB-NSHDSACASA-N 265.386 1.979 30 40 CDEB COC(=O)Cc1n[nH]c(/N=C(O)/C=C/c2ccccc2)n1 75141376 XDFOCNHNADTAQS-BQYQJAHWSA-N 286.291 1.822 30 40 CDEB CC#CC(=O)Nc1ccc(CNC(C)=O)cc1Cl 669385413 QVDLMKNYVMQLBS-UHFFFAOYSA-N 264.712 1.938 30 40 CDEB C#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 48224040 SNSXKAZSPRHZCX-SNVBAGLBSA-N 276.723 1.442 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C=O 225662706 UDXWYMJCYDRWFS-RWMBFGLXSA-N 281.308 1.435 30 40 CDEB C#Cc1cccc(NC(=O)CN(C)c2ncns2)c1 195575555 VHDCQXZFNBDWGI-UHFFFAOYSA-N 272.333 1.594 30 40 CDEB Cc1cc(F)cc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)c1 97095816 SZBRBNDIAKHJCL-ZDUSSCGKSA-N 298.339 1.437 30 40 CDEB C[C@H](/C(=N/O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O 96524480 ZNGSZSQMEQQMEE-MHESWEFBSA-N 272.282 1.206 30 40 CDEB N/C(=N/CC[S@@](=O)Cc1ccccc1)N1CCCCC1 252510941 ZSAFQDSFTHLFHO-HXUWFJFHSA-N 293.436 1.736 30 40 CDEB CNC(=NC[C@@H](C)Oc1ccc(OC)cc1)NC 252508980 XZXHJZZEVIFKNW-SNVBAGLBSA-N 251.330 1.257 30 40 CDEB C[C@H]1CN(C(=O)CN(CCC#N)C2CC2)C[C@H](C)O1 96443283 GROHTPZDIHEMIX-RYUDHWBXSA-N 265.357 1.000 30 40 CDEB COC(=O)CCc1c(C)nc(S)c(C#N)c1C 1774141572 CTNARQZGILOGMN-UHFFFAOYSA-N 250.323 1.964 30 40 CDEB C/C(CC(=O)Nc1ccccc1)=N/NC(N)=S 17211509 KJXYWKHNGSPGLT-ZSOIEALJSA-N 250.327 1.224 30 40 CDEB Cc1ccc([C@@](C)(O)C(=O)/C=C/C(C)(C)O)c(O)c1 14776470 QXFMVTGSYGOMCS-MVGZEHJDSA-N 264.321 1.804 30 40 CDEB biogenic,in-vitro COC(=O)[C@H]1C(=O)/C(=C(/C)N2CCCC2)C(=O)CC1(C)C 3256288 LWJXJACGXDEQFU-KXXVWKPMSA-N 293.363 1.714 30 40 CDEB N#Cc1ncn(Cc2ncc(-c3ccccc3)o2)n1 14143617 SHJGNDZAZBAESO-UHFFFAOYSA-N 251.249 1.853 30 40 CDEB N#Cc1cccc(S(=O)(=O)N2CCCCCO2)c1 390833778 MXBUWQGCLUNDCG-UHFFFAOYSA-N 266.322 1.664 30 40 CDEB CC#CCn1ccn(-c2ccc(C)cc2C)c(=O)c1=O 2086938272 IHUOLUUXAVRENV-UHFFFAOYSA-N 268.316 1.639 30 40 CDEB C=CCn1c(SCC(N)=O)nnc1-c1cccs1 533458 GYHRSYRQZSYOHR-UHFFFAOYSA-N 280.378 1.770 30 40 CDEB O=S(=O)(OCC(F)(F)F)c1cccc2nsnc12 47213699 HSEYOFKLPHAENI-UHFFFAOYSA-N 298.267 1.959 30 40 CDEB CCOc1cc(/C(N)=N\O)cc(Br)c1O 12480531 LZBCWYUQVTUPCT-UHFFFAOYSA-N 275.102 1.648 30 40 CDEB CCCCCCCCn1c(N)nc2c1c(=O)[nH]c(=O)n2C 8435522 GKQQWIACELWCMJ-UHFFFAOYSA-N 293.371 1.366 30 40 CDEB biogenic C#CCNC(=O)[C@@H](C)Nc1cccc(N2CCOC2=O)c1 27004715 ZLBWBWANTHETNR-LLVKDONJSA-N 287.319 1.193 30 40 CDEB N#Cc1ccc(S(=O)(=O)Nc2ncccn2)c(Cl)c1 96005681 DZODKAWPAIBCEK-UHFFFAOYSA-N 294.723 1.802 30 40 CDEB CN1CCC[C@@H]1CNc1ccc([N+](=O)[O-])cc1C#N 49100009 KQLRGGXFBAAEGU-GFCCVEGCSA-N 260.297 1.973 30 40 CDEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)O)CC1 4218548 LCXDLOJRFZNQRZ-UHFFFAOYSA-N 294.332 1.044 30 40 CDEB Cn1cccc1C(=O)OCC(=O)Nc1sccc1C#N 5205119 OYXLNYBHYGONCV-UHFFFAOYSA-N 289.316 1.754 30 40 CDEB N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CCOC3)CC2)cc1 71834610 KAKZLDURLZFLGZ-MRXNPFEDSA-N 299.374 1.239 30 40 CDEB CCOC(=O)CCCCCCN/C(=N/C)NCCOC 72271831 WRSOONCKPOTTEX-UHFFFAOYSA-N 287.404 1.311 30 40 CDEB N#Cc1nc(NC(=O)[C@@H]2COc3ccccc32)[nH]c1C#N 72304049 WUMVRFCMAOEEBW-SECBINFHSA-N 279.259 1.268 30 40 CDEB N#Cc1ccc(OCCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 32945323 JQIURKKNTWIJLR-GJZGRUSLSA-N 296.326 1.888 30 40 CDEB CCCCO[C@@H](C)/C(O)=N/S(=O)(=O)N1CCCCC1 78442277 GAFNCSSKQTXZRI-NSHDSACASA-N 292.401 1.879 30 40 CDEB Cc1cc(C#N)nc(N2CCN(c3ccccc3)CC2)n1 32125933 DUVFLTPVWVWKFR-UHFFFAOYSA-N 279.347 1.983 30 40 CDEB N#Cc1ccc(CCC(=O)N2CCC[C@H]2CO)cc1 125140076 QYSAUTTZWQHFAL-AWEZNQCLSA-N 258.321 1.474 30 40 CDEB C[C@H](C(=O)NCc1cccc(C#N)c1)n1cncn1 44909376 LQSWIZHZLPAINP-SNVBAGLBSA-N 255.281 1.027 30 40 CDEB N#CCn1nc(-c2ccc(Cl)cc2)cc(C(=O)O)c1=O 225963247 WKRHVCUVMLVLTR-UHFFFAOYSA-N 289.678 1.785 30 40 CDEB COc1ccccc1OCC#CCNC(=O)C1CC1 90610351 FBAKKIYIIRAROQ-UHFFFAOYSA-N 259.305 1.604 30 40 CDEB COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N 255187813 GXDGULGYWUATKM-FZMZJTMJSA-N 296.242 1.409 30 40 CDEB CCOCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1 76798116 PUWKBKNYUXIQFI-UHFFFAOYSA-N 288.351 1.028 30 40 CDEB NS(=O)(=O)c1ccc(C/N=C2\CCCCCN2)cc1 3193923 FDSDVEQBVGNNNQ-UHFFFAOYSA-N 281.381 1.396 30 40 CDEB OC[C@H](O)CON=C1c2ccccc2-c2ccccc21 11667612 QJQHUSJKSAKQJQ-NSHDSACASA-N 269.300 1.789 30 40 CDEB NC(=S)N/N=C\c1ccc(N2CCCC2)cc1O 36020475 BDWHXTHMJJBYDO-ZSOIEALJSA-N 264.354 1.160 30 40 CDEB Cc1ccoc1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 31080604 YARCNASONHNGPY-UHFFFAOYSA-N 296.330 1.817 30 40 CDEB C=CCNC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2 102962264 JWLLVGKZQFRGEY-KCNJBTMXSA-N 276.380 1.764 30 40 CDEB COc1c(C[C@H](O)CC#N)cc2c(c1OC)OCO2 12418007 MFMOKSGVOXOJFN-SECBINFHSA-N 265.265 1.250 30 40 CDEB C[C@@H]1C[C@H]1C(=O)[C@H](C#N)C(=O)NCCc1ccccc1 106106813 HWULTYXJXAOVGL-BNOWGMLFSA-N 270.332 1.710 30 40 CDEB Cc1nc([C@H]2CCCN(c3nccnc3C#N)C2)no1 72283109 KPUJRNBKVZNXIQ-JTQLQIEISA-N 270.296 1.424 30 40 CDEB CC(=O)C1=C(O)C(=O)N(C[C@H](C)N)[C@@H]1c1cccc(F)c1 25180821 OUTVBIQAZQDCHX-ISVAXAHUSA-N 292.310 1.457 30 40 CDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)C21CCCCC1 100196635 XDXVEWOTYAXUFQ-CHWSQXEVSA-N 272.308 1.042 30 40 CDEB Cc1cnc(C(=O)NCC#Cc2ccccc2)cn1 57536013 MRJDESDQJSOOGV-UHFFFAOYSA-N 251.289 1.567 30 40 CDEB N#CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 3887011 KUMCXTMKBWPBOF-UHFFFAOYSA-N 274.280 1.157 30 40 CDEB N#Cc1ccc(CCC(=O)N[C@H]2CCc3nccn3C2)cc1 97197599 ALBUGARMVCTERN-HNNXBMFYSA-N 294.358 1.819 30 40 CDEB 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282.340 1.967 30 40 CDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cn(C)nc1OC 883973265 MMBUGFASSZVOFN-PHIMTYICSA-N 261.325 1.752 30 40 CDEB CC(C)C[C@@](C)(C#N)NC(=O)C1=NN(C)C(=O)CC1 58244008 SPAMGSIMCGJNHZ-ZDUSSCGKSA-N 264.329 1.039 30 40 CDEB N#CCCN(C(=O)c1cc2c([nH]c1=O)CCC2)C1CC1 84338744 PEPBJILQYLFXIP-UHFFFAOYSA-N 271.320 1.382 30 40 CDEB CC(C)c1c(C#N)c(N)nc(SCC(N)=O)c1C#N 19818582 XPOMYZRDJDFODM-UHFFFAOYSA-N 275.337 1.108 30 40 CDEB NC(=O)[C@]1(c2ccccn2)O[C@H]1c1ccc(F)cc1 162525 SXXUZNQDFMJVOX-GXTWGEPZSA-N 258.252 1.673 30 40 CDEB Cc1cncnc1N1CCN(c2ccc(C#N)cn2)CC1 603278037 OWIAUUNKQNJBHS-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB CC#CCn1ccn(-c2cccc(Cl)c2)c(=O)c1=O 2298048037 PKNAAMDVIBMVAB-UHFFFAOYSA-N 274.707 1.676 30 40 CDEB CCC[C@H]1C[C@@](C)(/C(C)=N\NC(N)=S)OC1=O 13152420 XDJBIMVYDYECDX-UKDXTEQMSA-N 257.359 1.317 30 40 CDEB CO[C@H]1C[C@H]2C[C@H]1CN2C(=O)c1cccc(C#N)c1 247962274 RACRZMPXPNAFON-MJBXVCDLSA-N 256.305 1.808 30 40 CDEB C[C@H]1CN(CC(=O)NC2(C#N)CCCC2)C[C@H](C)O1 21334445 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IWOJHOJSLPIIHO-UHFFFAOYSA-N 262.290 1.630 30 40 CDEB CN(CC(=O)NC1CC1)c1ccc(C#N)cc1[N+](=O)[O-] 9379357 BWBDPVUBBUJFLD-UHFFFAOYSA-N 274.280 1.181 30 40 CDEB Cc1ccc(C#N)c(N2CCN(Cc3n[nH]c(C)n3)CC2)n1 97371928 PNNIDYNVZXIDMW-UHFFFAOYSA-N 297.366 1.010 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCCCCC1 7016082 ZAISUAHVRWCZSG-AWEZNQCLSA-N 251.374 1.917 30 40 CDEB CCNC(=O)c1cccc(CN/C(=N\C)NC2CC2)c1 71799783 MCYFILJVIHRIII-UHFFFAOYSA-N 274.368 1.264 30 40 CDEB N#CCN(CC#N)C(=O)CCc1ccc2c(c1)OCO2 69393286 LBYWOFJUQNULQR-UHFFFAOYSA-N 271.276 1.224 30 40 CDEB CC[C@H]1CN(CC(=O)N[C@@](C)(C#N)C(C)C)CCS1 76073887 BPDMNASQHWMMOM-JSGCOSHPSA-N 283.441 1.868 30 40 CDEB CNc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(C)=O 1504308204 KCGNJHSEPUSTLF-UHFFFAOYSA-N 276.145 1.625 30 40 CDEB CCc1ccc([C@H]2[C@H](C=O)[C@@H]2S(=O)(=O)CC)cc1 218638771 DSMSPQXUFBDYJH-IHRRRGAJSA-N 266.362 1.965 30 40 CDEB C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cccs1 72238184 VWVAGEALOGMYRR-MFKMUULPSA-N 278.377 1.960 30 40 CDEB CCN(CC)c1c(N)cc(C#N)n1Cc1nccn1C 225864079 FQVCCEMILVZURS-UHFFFAOYSA-N 272.356 1.570 30 40 CDEB C[C@@H](NCC(=O)NC1(C#N)CCCC1)[C@@H](C)n1cccn1 75606631 IYADJMRUFVMISW-CHWSQXEVSA-N 289.383 1.375 30 40 CDEB N#Cc1cccnc1OC1CN(CC(F)(F)F)C1 1889061971 MMIPFSNQBZFFPW-UHFFFAOYSA-N 257.215 1.579 30 40 CDEB CCc1ccc(/C=N/N(C)c2cc(=O)n(C)c(=O)[nH]2)cc1 13847996 GOWTZSOCVYKIAX-MHWRWJLKSA-N 286.335 1.106 30 40 CDEB C#CCn1ccn(Cc2ccc(Cl)cc2)c(=O)c1=O 1888917935 ZSXRWAPWPPWDEU-UHFFFAOYSA-N 274.707 1.345 30 40 CDEB Cc1nc(N)c(C#N)c(CCCNC(=O)c2ccccc2)n1 32936442 QLKRTJYEYPHIEJ-UHFFFAOYSA-N 295.346 1.602 30 40 CDEB C=C(Cl)CN1CCC(NC(=O)c2cnn(C)c2)CC1 47952060 ZMSPVUXQZLBJIL-UHFFFAOYSA-N 282.775 1.367 30 40 CDEB CCOC(=O)C1=C(C)N/C(=C/c2ccccn2)C1=O 100176317 HKTIBKZQXDFFOG-DHZHZOJOSA-N 258.277 1.432 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1ccc(C)c(Br)c1 102700087 KCWMFYKTUULXHW-SECBINFHSA-N 295.136 1.826 30 40 CDEB CC[C@@H](OC)/C(O)=N/S(=O)(=O)Cc1ccc(C#N)cc1 49460607 BZSNBECHZIOGLJ-GFCCVEGCSA-N 296.348 1.770 30 40 CDEB C=CCNC(=O)Cn1cnc2c(oc3ccccc32)c1=O 6904891 FEXHSDZHUWDCFL-UHFFFAOYSA-N 283.287 1.445 30 40 CDEB COc1cc(C#N)ccc1OCCN1CCOCC1 19833221 UFYNEELUEGXQSD-UHFFFAOYSA-N 262.309 1.278 30 40 CDEB CCOC(=O)N1CCN(c2cccc(F)c2C#N)CC1 7902785 UOAHNVDUWURFMY-UHFFFAOYSA-N 277.299 1.976 30 40 CDEB COc1cc([C@H]2N[C@H](C(=O)O)CS2)ccc1OCC#N 408983754 CGMNYVSZHQZUCO-CABZTGNLSA-N 294.332 1.386 30 40 CDEB N#Cc1cccnc1NCCOC(=O)c1cc(C2CC2)[nH]n1 78984961 IQYBPEKGKFQCOV-UHFFFAOYSA-N 297.318 1.823 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)CN1CCO[C@H]2CCC[C@@H]21 79354356 SKBOIZIHVYFVSF-RDBSUJKOSA-N 279.384 1.248 30 40 CDEB C=CCNC(=O)Cn1cc(COc2ccc(F)cc2)nn1 227160295 WMUPVFJAOLFBRE-UHFFFAOYSA-N 290.298 1.298 30 40 CDEB O=S(=O)(Cc1ccon1)/N=C(\O)[C@H]1CC1(Cl)Cl 96446460 KYRVEGSTEPLEIF-ZCFIWIBFSA-N 299.135 1.655 30 40 CDEB COC(=O)/C(=N/Nc1ccccc1Cl)C(C)=O 124968 HVZDJWYSCLYOSW-GXDHUFHOSA-N 254.673 1.870 30 40 CDEB CC(=O)/C(=C/N=C(/N)S)C(=O)Nc1ccc(Cl)cc1 16958475 ZOKOQDLENFWUKM-POHAHGRESA-N 297.767 1.996 30 40 CDEB N#Cc1ccnc(OCC2CCN(Cc3nnco3)CC2)c1 1849284443 HZQQBPVNKSJJDS-UHFFFAOYSA-N 299.334 1.627 30 40 CDEB Cc1cc(C)c(C#N)c(N2CCC[C@H](C(N)=O)C2)n1 26440502 HFDOKSUVZCEHFV-NSHDSACASA-N 258.325 1.272 30 40 CDEB N#C[C@H](C(=O)NC1CC1)C(=O)c1cc2c(s1)CCOC2 103330211 ASORHFVPOVADGV-JTQLQIEISA-N 290.344 1.422 30 40 CDEB CCOc1cc(CN/C(N)=N/C[C@@H]2CCCO2)ccn1 58304739 NKWKMHMMCQJTPY-LBPRGKRZSA-N 278.356 1.064 30 40 CDEB CC(C)(C)NC(=O)COC(=O)c1ccc(C#N)cc1 3316360 AONWQXSRDVDRPL-UHFFFAOYSA-N 260.293 1.630 30 40 CDEB N#Cc1ncn(C[C@H](O)COCc2ccccc2Cl)n1 95438908 VVTXVVJHHUBIEX-NSHDSACASA-N 292.726 1.381 30 40 CDEB CCCN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 5637867 BBEFNUSKMKTRBH-UHFFFAOYSA-N 274.324 1.998 30 40 CDEB C#CCNC(=O)CSc1nc2ccccc2n1CC 7153920 UWVZPWYHGKIFKY-UHFFFAOYSA-N 273.361 1.898 30 40 CDEB C=CCO[C@H](C)C(=O)N1CCCN(c2nccs2)CC1 68894742 SHNFAXPTRCSFIU-GFCCVEGCSA-N 295.408 1.773 30 40 CDEB C=CCNC(=O)NCC(=O)Nc1cccc2cccnc12 69631068 WDERXTHSCSANOO-UHFFFAOYSA-N 284.319 1.659 30 40 CDEB COCCN/C(=N/C1CC1)NC[C@H](O)c1ccc(F)cc1 83902794 YEWBALIBBMMADC-AWEZNQCLSA-N 295.358 1.203 30 40 CDEB CC(C)(C)OC(=O)N[C@H]1C[C@H](OS(C)(=O)=O)C1 306940937 QGILWUJAWZMBPJ-ZKCHVHJHSA-N 265.331 1.018 30 40 CDEB CC/N=C(/NCC)NC[C@@H]1COc2ccccc2O1 58159597 HBLJFRXWNKVBFV-LLVKDONJSA-N 263.341 1.401 30 40 CDEB Cc1nc(Cc2noc(-c3cccc(C#N)c3)n2)no1 78774033 NOCRCMMXYPGRCQ-UHFFFAOYSA-N 267.248 1.891 30 40 CDEB CN(C)C(=S)N/N=C1\C(=O)C(C)(C)c2ccccc21 226796003 UXHZGBIWDHJQNT-PTNGSMBKSA-N 275.377 1.687 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)Cn1ccc(C)c(C#N)c1=O 97094717 BPRFVYFYGMPWQL-NSHDSACASA-N 286.335 1.037 30 40 CDEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccccc1F 96524532 QTFCSCJQFWNKRG-KXVPCBDSSA-N 259.302 1.827 30 40 CDEB CCNC(=O)C[C@@H]1S/C(=N\c2ccccc2)NC1=O 5509896 JUUOXXJBADPNTC-JTQLQIEISA-N 277.349 1.432 30 40 CDEB C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@@H](O)[C@@H]12 15116572 ASZIGQFYGXSPCO-DQBQHTNRSA-N 266.337 1.574 30 40 CDEB biogenic,in-vitro N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](CO)C1 12743893 UASZRDIUBMKCSQ-JTQLQIEISA-N 261.281 1.675 30 40 CDEB c1ccc(B2OCCN(c3ccccc3)CCO2)cc1 584577914 HQGXLNNTTLOHKV-UHFFFAOYSA-N 267.137 1.935 30 40 CDEB CCOC(=O)/C(C(=O)c1ccccc1)=C(\N)NC(C)C 100233232 HBVFLINNLNEFKV-WYMLVPIESA-N 276.336 1.601 30 40 CDEB Cc1nnc(N2CCC(C(=O)N(C)C)CC2)c(C#N)c1C 40497741 XVXNRIHDPBKLHI-UHFFFAOYSA-N 287.367 1.270 30 40 CDEB Cc1ccc(-c2noc(CN3CCN(CC#N)CC3)n2)cc1 40487753 HZZREBDFGHUFAZ-UHFFFAOYSA-N 297.362 1.686 30 40 CDEB CCCN(CC#N)CC(=O)NCc1ccccc1OC 103203673 WBZQDEOOTVORDV-UHFFFAOYSA-N 275.352 1.547 30 40 CDEB CCN(CC)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 57964246 VCJNJSGIPDDEBD-UHFFFAOYSA-N 283.335 1.808 30 40 CDEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 104359002 MKPPFSIWUSMRAE-GMGUHPFVSA-N 291.310 1.699 30 40 CDEB COC(=O)[C@]12CC[C@@](C)(c3nc(C#N)c(C#N)nc31)C2(C)C 101089571 HBNHIPYHJAGRQI-HOTGVXAUSA-N 296.330 1.722 30 40 CDEB O=C1c2ccccc2/C(=N\Nc2ccccc2)N1CO 104089003 PMUUFAKXWWRKKW-SAPNQHFASA-N 267.288 1.866 30 40 CDEB C#CCNC(=O)/C=C/c1cnn(-c2ccccc2)c1 12985957 OIJQTXWEADZVNN-CMDGGOBGSA-N 251.289 1.635 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)[C@H](CC(C)C)NC(=O)OC 65588193 VOQYKQPHAQFWFA-RYUDHWBXSA-N 283.372 1.765 30 40 CDEB C=CCCC(=O)N1CCC[C@@H](C2(C)OCCO2)C1 97107338 NUJGWDVIVWMZDE-GFCCVEGCSA-N 253.342 1.954 30 40 CDEB COC(=O)C(=N/Nc1ccccc1C(=O)OC)/C(C)=N/O 18121772 YFNRSPVUDJSCGH-ZYHSJPTQSA-N 293.279 1.264 30 40 CDEB COc1ccc(/C=N/N=C(/N)S)cc1[N+](=O)[O-] 18130059 WIARQFBMZHJYJL-VZUCSPMQSA-N 254.271 1.182 30 40 CDEB Cc1cnn(CCNCCOc2ccc(C#N)cc2)c1 69976232 RBJHDESYCPWQSL-UHFFFAOYSA-N 270.336 1.732 30 40 CDEB CC(C)(C)[C@H]1CCCN(CC(=O)NCC#N)CC1 71909415 KGRGPWLDMQYSCQ-LBPRGKRZSA-N 251.374 1.774 30 40 CDEB C=CCNC(=S)N/N=C\c1ccc2c(c1)OCO2 36476343 YAKUNSPHZWTMSV-AUWJEWJLSA-N 263.322 1.399 30 40 CDEB N#C[C@@]1(C=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217995852 ZTPHTUZRSYJSKG-WDEREUQCSA-N 269.709 1.595 30 40 CDEB CC/N=C(/NC[C@@H]1CC(=O)Nc2ccccc21)N(C)C 195545206 SKFDADLDGSTKFB-NSHDSACASA-N 274.368 1.640 30 40 CDEB COc1ccc(NC(=O)C2(C#N)CC2)cc1C(=O)N(C)C 225958966 SNYPTYAVAPFROA-UHFFFAOYSA-N 287.319 1.639 30 40 CDEB C=C(Cl)CNC(=O)N1CC[C@H](N(CC)CC)C1 96440447 FLNBFXRFWCCENC-NSHDSACASA-N 259.781 1.865 30 40 CDEB C=CCOC[C@H]1CN(C(=O)CCOC)Cc2ccnn2C1 96189049 SBVIIERNLSQFFT-ZDUSSCGKSA-N 293.367 1.081 30 40 CDEB C#CCOc1ccccc1CN(C)CC(=O)NC1CC1 69631427 IVCMOZFBOXCLBY-UHFFFAOYSA-N 272.348 1.409 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCCN(C(N)=O)CC1 60363051 CDRPGBCZLQGWAY-UHFFFAOYSA-N 289.295 1.057 30 40 CDEB CC1(C)OC(=O)C(=CNc2ccc(C#N)cc2)C(=O)O1 100074051 LTZACGNRKOUJKO-UHFFFAOYSA-N 272.260 1.690 30 40 CDEB COC(=O)[C@@H](C)N(CCC#N)C(=O)OC(C)(C)C 139735670 ZDBSLXPGMHAJTE-SECBINFHSA-N 256.302 1.699 30 40 CDEB C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](O)[C@@H]12 253369301 ASZIGQFYGXSPCO-BLJJELEKSA-N 266.337 1.574 30 40 CDEB biogenic,in-vitro CCOC(=O)C#CC1CN(C(=O)OC(C)(C)C)C1 953019079 YWXQJSQFPNRIHH-UHFFFAOYSA-N 253.298 1.420 30 40 CDEB CC(C)[C@@H]1O[C@H]2OC(=N)[C@](C#N)(C2(C)C)C1(C#N)C#N 4743925 UKCCEWQZKLCGFC-NURSFMCSSA-N 272.308 1.945 30 40 CDEB N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc(F)cc1 20255111 BNFCBSLNWXGOKO-UHFFFAOYSA-N 283.266 1.478 30 40 CDEB Cc1nc(C#N)c(=N)n(CCCO)c1-c1ccccc1 1612668 YHHJZWIGFVVRIG-UHFFFAOYSA-N 268.320 1.592 30 40 CDEB C=C[C@@H](OP(=O)(OC)OC)[C@](C)(O)C(C)=O 1674612 RTLSPMUUWMJQRT-RKDXNWHRSA-N 252.203 1.299 30 40 CDEB C[C@@H]1CN([C@H](C)C(=O)Nc2ccccc2C#N)C[C@@H](C)O1 12595498 SHXIXZIRYXBWLV-JHJVBQTASA-N 287.363 1.994 30 40 CDEB CC(C)n1nc(C(=O)OCC#N)c2ccccc2c1=O 6590981 SOVJCXMFXUBPGI-UHFFFAOYSA-N 271.276 1.658 30 40 CDEB COC1=C[C@@H]2C=CC=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 104283905 XAMYQEYWNHXOGW-NWDGAFQWSA-N 262.272 1.956 30 40 CDEB CC/N=C(\NCc1ccc(F)cc1)NCc1nncn1C 84668076 VNWUDIQFPMNDAW-UHFFFAOYSA-N 290.346 1.210 30 40 CDEB C[C@@H]1CCCN(CCCCN/C(N)=N/C2CC2)C1 58184986 IPMGGSWNQQULLB-GFCCVEGCSA-N 252.406 1.565 30 40 CDEB C[C@]1(C(=O)O)CCN(C(=O)COc2ccc(C#N)cc2)C1 62913707 GDPTWVMNIGZEOA-HNNXBMFYSA-N 288.303 1.260 30 40 CDEB COc1cc(/C=N\NC(N)=S)ccc1OC(C)C 20164045 PEOFKPXARTZUOT-AUWJEWJLSA-N 267.354 1.650 30 40 CDEB C[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@H]2C(=O)Nc1ccccc1C#N 409379250 WGKDAJQBASKELD-DVZHBHJUSA-N 298.298 1.541 30 40 CDEB N#Cc1ncn(CC(=O)Nc2cc(F)cc(F)c2)n1 14144466 DSGCMKCHPQPCNV-UHFFFAOYSA-N 263.207 1.067 30 40 CDEB CCO[C@@H]1C[C@H](N(C)CC(=O)NCC#N)C12CCCC2 96419699 GHUYEHSJODFITB-QWHCGFSZSA-N 279.384 1.296 30 40 CDEB O=C1CSC(=S)N1/N=C\c1cccc([N+](=O)[O-])c1 33705537 URLDIISKIDCOAM-WZUFQYTHSA-N 281.318 1.789 30 40 CDEB CC(C)[C@H](N)[C@H](O)COc1cccc2[nH]c(C#N)cc12 223733934 YCIRDRACDKNKJQ-HIFRSBDPSA-N 273.336 1.763 30 40 CDEB Cc1cc(N(C)C)nc(N=C(O)N[C@@]2(C)CCCOC2)n1 328650316 JCOACMQUWZPFBC-AWEZNQCLSA-N 293.371 1.555 30 40 CDEB CCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@H]1C 225858875 CBBOJLYXXCLVEI-LLVKDONJSA-N 274.368 1.905 30 40 CDEB COC(=O)c1ccc(CCn2cnc(C#N)n2)cc1 88497458 ZGXKVJBYCFUFAB-UHFFFAOYSA-N 256.265 1.179 30 40 CDEB N#CCC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 195567268 CDCUWHGDOIZPPM-UHFFFAOYSA-N 288.307 1.153 30 40 CDEB C=CCN1C[C@@H]2COC[C@@H](C(=O)Nc3cccnc3)[C@@H]2C1 96064481 BEJJNYJTZNWXGY-BPLDGKMQSA-N 287.363 1.401 30 40 CDEB COc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1O 96193662 MGCAIYAWWZTKKG-WTKPLQERSA-N 263.249 1.726 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)C(=O)O 252513934 AXVCHVIFJCQFKV-WZRBSPASSA-N 297.307 1.321 30 40 CDEB C=CCNC(=O)Nc1ccc(OC)c([N+](=O)[O-])c1 96008058 VQVDMKKATTXVJO-UHFFFAOYSA-N 251.242 1.911 30 40 CDEB O=C(N[C@H](CS)C(=O)O)OCc1ccccc1 5497566 UNLYAPBBIOKKDC-SECBINFHSA-N 255.295 1.296 30 40 CDEB C#CCNC(=O)Nc1c[nH]c2c(C)cccc2c1=O 13565885 PFKIQEIYMNRYGY-UHFFFAOYSA-N 255.277 1.591 30 40 CDEB CC#CCn1ccn(-c2ccc(Cl)cc2)c(=O)c1=O 1888876467 VQKMOXMCRJNOIH-UHFFFAOYSA-N 274.707 1.676 30 40 CDEB C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)CC1(O)CCC1 1565546801 DUXYDKDZBYOCOJ-XQQFMLRXSA-N 265.353 1.484 30 40 CDEB Cc1cc(C)n(NC2=CC(=O)CCC2)c(=O)c1C#N 4770523 QCQYHKBSVPARSV-UHFFFAOYSA-N 257.293 1.517 30 40 CDEB N#Cc1ccnc(N2C[C@H]3CCCC[C@@]3(CO)C2)c1 2086856810 OVSLYSXJIMHWDX-HIFRSBDPSA-N 257.337 1.942 30 40 CDEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2ccccn2)C1 225800498 IRWGRJXACYEBEH-LLVKDONJSA-N 295.302 1.037 30 40 CDEB COc1ccccc1-c1nc(C#N)c(N2CCNCC2)o1 40165759 VVEKVQWKVDVSJB-UHFFFAOYSA-N 284.319 1.631 30 40 CDEB C/C(NCCCN1CCOCC1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 20411280 SEPHTEPBLLALDK-FZYIGOSPSA-N 292.423 1.817 30 40 CDEB biogenic CC(C)CN(CC(=O)N[C@@](C)(C#N)C1CC1)C1CC1 32804053 HALQVWNOFPCGTH-HNNXBMFYSA-N 263.385 1.915 30 40 CDEB C[C@]1(c2ccc(C(F)(F)F)cc2)NC(=O)N(CC#N)C1=O 47360487 NGSVNIYRCHDEGW-GFCCVEGCSA-N 297.236 1.996 30 40 CDEB CC(C)C/N=C(/N)SCc1cccc(C(N)=O)c1 47463147 IPGQFSRLHMWBKK-UHFFFAOYSA-N 265.382 1.989 30 40 CDEB N#Cc1ccc(C(=O)NC[C@H]2CN3CCC[C@H]3CO2)cc1 61650291 JAYDHGGYVPJFFS-GJZGRUSLSA-N 285.347 1.151 30 40 CDEB Cc1nn(C)c(N/N=C/c2ccc(O)cc2)c1[N+](=O)[O-] 4729549 SZMFWSTXBQMROP-NTUHNPAUSA-N 275.268 1.788 30 40 CDEB N#Cc1cc([N+](=O)[O-])c(N2CCCC2)c([N+](=O)[O-])c1 26508710 KYTZMNUSDCTMES-UHFFFAOYSA-N 262.225 1.975 30 40 CDEB Cn1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O 2650729 SGTSCHIAZHARNC-UHFFFAOYSA-N 272.235 1.333 30 40 CDEB C=CCNC(=O)[C@H](C)Oc1ccc(C)cc1C(=O)O 13316019 CORIYESENKAIHV-JTQLQIEISA-N 263.293 1.763 30 40 CDEB C#Cc1cccc(NC(=O)NC[C@H](C)C(=O)OC)c1 84638428 RGUXHTDRBNULGV-JTQLQIEISA-N 260.293 1.599 30 40 CDEB N#Cc1cnn2cc(CCCO)c(C(F)(F)F)nc12 6925582 XPWMKOPJXKUWEQ-UHFFFAOYSA-N 270.214 1.545 30 40 CDEB Cc1ccc(C#N)cc1NC(=O)N1C[C@@H](CO)OC[C@H]1C 95422468 FDDLMMKWDGEPAC-YPMHNXCESA-N 289.335 1.480 30 40 CDEB C[C@@H](C#N)CNC(=O)[C@@H]1CCCCN1Cc1cccnc1 71910571 GWJNCNPJKVTNKB-ZFWWWQNUSA-N 286.379 1.712 30 40 CDEB CCO/N=C1/C(=O)Nc2cc3c(cc21)OCCCO3 17696316 AIMPGWKUYORWMS-UHFFFAOYSA-N 262.265 1.541 30 40 CDEB Cc1c(/C=N/n2c(S)nnc2C(F)F)cnn1C 8548557 OJEWBOQOZSHZKS-YIXHJXPBSA-N 272.284 1.429 30 40 CDEB CC(C)(C)[C@@H](C#N)NC(=O)c1cc([N+](=O)[O-])ccc1O 97052672 POEYAIBBDYYMDQ-LLVKDONJSA-N 277.280 1.968 30 40 CDEB C[C@@H](CNC(=O)C1(C#N)CCCCC1)N1CCOC[C@@H]1C 79002037 GPKLJTLVPADMLG-KBPBESRZSA-N 293.411 1.686 30 40 CDEB CN(C)[C@@H]1COC[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21 96185722 UAXBNOICCQJKFT-YESZJQIVSA-N 285.391 1.567 30 40 CDEB Cc1cc(CNC(=O)C#Cc2ccc3c(c2)OCO3)on1 97228113 JVWDZEMPZWLBKX-UHFFFAOYSA-N 284.271 1.380 30 40 CDEB N#C[C@@H]1CCCC[C@@H]1OC(=O)C[C@H]1CCS(=O)(=O)C1 247649593 MIEISUASJIOAKR-WOPDTQHZSA-N 285.365 1.437 30 40 CDEB Oc1ccccc1/C=N/CC(O)C/N=C/c1ccccc1O 581166 STCBWDOQWRPRIX-VNIJRHKQSA-N 298.342 1.997 30 40 CDEB C=CCN1C(=O)[C@@H](c2ccccc2)C(=O)N=C1S 5852344 RRFPGLJXROYVDB-JTQLQIEISA-N 260.318 1.611 30 40 CDEB C/N=C1\SCCN1CCOC(=O)c1ccccc1 5372235 PWUVYAQKUMXBFO-YPKPFQOOSA-N 264.350 1.878 30 40 CDEB O=C(O)CCCN1C/C(=C\c2ccccc2)C(=O)C1=O 1725282 BDZKNRUVTMJCGF-FMIVXFBMSA-N 273.288 1.346 30 40 CDEB Cc1nnc(N/N=C/[C@H]2C=Nc3ccccc32)n1N 18056540 HSCOWNACSNUYME-NEFPKRPYSA-N 255.285 1.198 30 40 CDEB N#Cc1nccnc1N1CC(N2C[C@H]3CCC[C@@H]3C2)C1 1889057379 XRKKVHPFHYTPRO-VXGBXAGGSA-N 269.352 1.269 30 40 CDEB CC(C)(C)NC(=O)[C@@H]1CCN(c2cnccc2C#N)C1 1889070270 MAPDIKXJHBGTIN-GFCCVEGCSA-N 272.352 1.694 30 40 CDEB N#Cc1ccc(OCCSc2nc(N)nc(N)n2)cc1 11233549 GEEULBOWPJVOMK-UHFFFAOYSA-N 288.336 1.079 30 40 CDEB N#CCCN(C(=O)CN1CCC(O)CC1)c1ccccc1 40460716 AVSBOLMEMAMOPQ-UHFFFAOYSA-N 287.363 1.390 30 40 CDEB Cn1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cn1 20606699 XCEFLBPRHKSZHR-ZDUSSCGKSA-N 298.350 1.670 30 40 CDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1ccc(Cl)cc1 103502906 UNWNJMCNLVDBHQ-BXKDBHETSA-N 294.738 1.814 30 40 CDEB C=CCNC(=O)Nc1ccc(N2CCOCC2)c(F)c1 78468764 XKEREWWVBNNHNF-UHFFFAOYSA-N 279.315 1.970 30 40 CDEB C[C@@H]1CCC[C@H](OCC(=O)NC2(C#N)CCN(C)CC2)C1 79034497 AGWHEIKWZFLFCQ-KGLIPLIRSA-N 293.411 1.686 30 40 CDEB Cn1nnnc1/N=C(\O)c1ccc(Br)o1 6861575 YEIHSIPMYUPXFO-UHFFFAOYSA-N 272.062 1.202 30 40 CDEB CCOC(=O)N1CCN(c2oc(C(C)C)nc2C#N)CC1 26459230 BBBSAGZECKNQHX-UHFFFAOYSA-N 292.339 1.948 30 40 CDEB CO[C@@]12C=C[C@H]3C1[C@@H](C=C2)C(C#N)(C#N)C3(C#N)C#N 101045249 RSCUMOIQLPYBJG-NFBMJIGJSA-N 262.272 1.441 30 40 CDEB CCOC/C(O)=N/S(=O)(=O)Cc1ccc(Cl)nc1 58151246 QXLUIXLMRHYZHN-UHFFFAOYSA-N 292.744 1.558 30 40 CDEB CCc1ccc2c(c1)/C(=N/N=C1\NC(=O)CS1)C(=O)N2 13122496 QFTMTBGNKHOJHP-UHFFFAOYSA-N 288.332 1.124 30 40 CDEB C=CCn1nnnc1SCC[C@H]1CCCCN1C 64654472 OXZOCAZWZFLPJZ-LLVKDONJSA-N 267.402 1.826 30 40 CDEB CSc1ccccc1NC(=O)CCn1cnc(C#N)n1 14144574 XMQJLKASBLCXMK-UHFFFAOYSA-N 287.348 1.900 30 40 CDEB Cc1cc(C(C)(C)C)cc(/C=N/Nc2nnn[nH]2)c1O 4761484 HYTWFKCNPWRXMM-VGOFMYFVSA-N 274.328 1.957 30 40 CDEB COC(=O)C1(C(=O)N[C@@H](C)c2ccc(C#N)cc2)CC1 97146445 RANBCKDMXABUDI-JTQLQIEISA-N 272.304 1.689 30 40 CDEB CCCCOc1ccc(/C(C)=N/NC(=S)NN)cc1 26953755 MYUATMBGSYDYNY-MHWRWJLKSA-N 280.397 1.927 30 40 CDEB COc1cc(N2CCN(c3cnccc3C#N)CC2)ncn1 359251287 IKRKTNRPWKNNJJ-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB CN(CCNS(C)(=O)=O)c1c(Cl)cccc1C#N 78259269 NGCHYSNDOMOGCZ-UHFFFAOYSA-N 287.772 1.197 30 40 CDEB C=CCN1CCCN(C(=O)c2nn(C)cc2Cl)CC1 72252462 JLNHZTBFEIJIOW-UHFFFAOYSA-N 282.775 1.407 30 40 CDEB COc1ccc(C(=O)O/N=C(/C)N)cc1NC(C)=O 227153917 LKPQLJJHYAPCOH-UHFFFAOYSA-N 265.269 1.103 30 40 CDEB CN(C)c1ncc(-c2cc(C(=O)NCCC#N)n(C)c2)cn1 96037557 AEWLGJBJYOUIBX-UHFFFAOYSA-N 298.350 1.192 30 40 CDEB C=CCN1CC[C@H]2[C@@H]1CCN2C(=O)c1cncc(C)c1 96184356 SQRYXYDXQDSPIE-GJZGRUSLSA-N 271.364 1.865 30 40 CDEB CO[C@@]1(CNC(=O)c2cccc(C#N)c2)CCSC1 96097528 OULONTCEUHQXKU-CQSZACIVSA-N 276.361 1.810 30 40 CDEB Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1O 205285728 BDNWJMZEWIQHIP-UHFFFAOYSA-N 263.249 1.230 30 40 CDEB in-vitro CC(=O)ON(CC(=O)OCc1ccccc1)C(C)=O 5430528 XAPRLDCLWYKMNJ-UHFFFAOYSA-N 265.265 1.056 30 40 CDEB O=S(=O)(O)[C@H](O)C(F)(F)C(F)(F)C(F)(F)F 5766536 ZOBUFSGHUNFXCC-SFOWXEAESA-N 280.117 1.026 30 40 CDEB C=CCNC(=O)Nc1c[nH]c2ccc(OC)cc2c1=O 13565902 OMZLQRWKYQYIJJ-UHFFFAOYSA-N 273.292 1.844 30 40 CDEB COc1cc(/C(=N\O)[C@@H](C)[N+](=O)[O-])cc2c1OCO2 15084110 DOMDLSYYTBDDEZ-NNMUPBNFSA-N 268.225 1.267 30 40 CDEB CCc1nnc(S)n1/N=C/c1ccc(O)c(O)c1 8182989 SWXRUCOPBWLENQ-WUXMJOGZSA-N 264.310 1.423 30 40 CDEB CSCC[C@@H](NC(N)=O)C(=O)Nc1cccc(C#N)c1 3340815 AYKIZNLBRQMLRK-LLVKDONJSA-N 292.364 1.287 30 40 CDEB C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(-n2cccn2)cc1 32776337 SLBDHMUBECUYGV-GFCCVEGCSA-N 299.330 1.720 30 40 CDEB COCCCNC(=O)[C@H](C#N)C(=O)c1ccc(Cl)cc1 103502785 XTJHNPUKDHUXNN-GFCCVEGCSA-N 294.738 1.815 30 40 CDEB COC(=O)[C@@H](O)C1CCN(c2cccc(F)c2C#N)CC1 95972403 RUTUADNNUZKVAI-AWEZNQCLSA-N 292.310 1.448 30 40 CDEB C#CCNC(=O)c1ccc(NC[C@@](C)(O)[C@@H](C)CC)nc1 79031420 VQCYTHVMEINOKH-BLLLJJGKSA-N 289.379 1.654 30 40 CDEB CC(C)[C@@H]1NC(=O)N(Cc2ccc(F)c(C#N)c2)C1=O 95983414 ZBZWWUGYJOEFAV-LBPRGKRZSA-N 275.283 1.774 30 40 CDEB CCC[C@H](C#N)C(=O)N1CCCN(C(C)=O)CC1 44826910 TYQYMIZKQUFGHF-GFCCVEGCSA-N 251.330 1.007 30 40 CDEB C=CCn1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)n1 10010766 UQRYGFZIRGJVFD-UHFFFAOYSA-N 274.240 1.020 30 40 CDEB C/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C 2886595 DYMQNBLTYKJFQK-YAWLZAOSSA-N 277.349 1.575 30 40 CDEB Cc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1 4204877 UMOXZQXHVDBEIL-UHFFFAOYSA-N 255.277 1.867 30 40 CDEB C[C@H](C#N)CN(C)Cc1nc2cc(F)ccc2n(C)c1=O 65458804 HFEAKBYRSWXSSM-SNVBAGLBSA-N 288.326 1.664 30 40 CDEB N#CCN(C1CC1)S(=O)(=O)c1cc(F)c(F)cc1F 65611800 TUPFTLSEWWRFAR-UHFFFAOYSA-N 290.266 1.781 30 40 CDEB N/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1 4685092 OUAUCUADWUFTGA-UHFFFAOYSA-N 286.247 1.467 30 40 CDEB CCCC[C@H](ON=C(C)C)C(=O)NCC1(O)CCC1 95468858 JEENYFLFJAXDCO-LBPRGKRZSA-N 270.373 1.989 30 40 CDEB N#Cc1cc(F)ccc1CN1CC(n2cccn2)C1 71879000 JLJNPLLXTAKKHA-UHFFFAOYSA-N 256.284 1.951 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccccc2[N+](=O)[O-])C1=O 409137569 VXPMELBDCFLEMN-CSKARUKUSA-N 273.248 1.674 30 40 CDEB C=CCOC(=O)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C 34255768 IAEZDRCCBIEBCS-MRVPVSSYSA-N 273.285 1.084 30 40 CDEB N#Cc1ccc(NC[C@@H]2CN(C3CC3)CCO2)nc1 69897645 FMDVVTCIUUQRBH-CYBMUJFWSA-N 258.325 1.228 30 40 CDEB C=CCO[C@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2COC[C@@H]21 96185013 LUEIIDZJJCIMDK-UHTWSYAYSA-N 262.309 1.057 30 40 CDEB C=CCNS(=O)(=O)c1ccc(OCC(F)(F)F)nc1 96496043 BATHQBMWDSXABA-UHFFFAOYSA-N 296.270 1.487 30 40 CDEB CCOC(=O)C/C(C)=N/NS(=O)(=O)c1ccccc1 255188417 JSCSGJCAJVWDEB-JLHYYAGUSA-N 284.337 1.294 30 40 CDEB COc1ccccc1NC(=O)N(CCO)CCC#N 75103965 ZKLQMCUSWQPJFC-UHFFFAOYSA-N 263.297 1.435 30 40 CDEB C#CCOC1CCN(CCN2CCCCC2)CC1 78824466 VKOHCTFWFRJNJZ-UHFFFAOYSA-N 250.386 1.587 30 40 CDEB COC[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCC[C@]1(C)O[C@H]21 1534690782 GWOYOLOMLHIMNI-YNNRSFFJSA-N 296.363 1.439 30 40 CDEB C=C(C)[C@@]1(CCC(C)C)C(=O)N=C(S)NC1=O 5453847 OXICYBYITKMXHT-UHFFFAOYSA-N 254.355 1.927 30 40 CDEB C[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 101359601 IUJJKQHHRIGGGK-MGBSGCIJSA-N 294.310 1.781 30 40 CDEB COC(=O)C(C)(C)NC(=O)/C=C/c1cccc(C#N)c1 41826444 WJLKPNOTWVVSTF-BQYQJAHWSA-N 272.304 1.639 30 40 CDEB Cn1nnnc1N/N=C(\Br)c1ccccc1 6494460 ALJANRAUTABDTJ-FLIBITNWSA-N 281.117 1.379 30 40 CDEB C=C[C@@H](C)NC(=O)N1CCN(CC(F)(F)F)[C@H](C)C1 110697405 BPPXMNUHFHRWEK-NXEZZACHSA-N 279.306 1.839 30 40 CDEB N#Cc1cccc(C(=O)OCC(=O)NCc2ccco2)c1 3509192 RSMYZXMLARRTLR-UHFFFAOYSA-N 284.271 1.624 30 40 CDEB CO/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 4049807 GWKZTWNYILHMHW-UKTHLTGXSA-N 265.269 1.412 30 40 CDEB COc1ccc(C(=O)O/N=C(\N)c2cccnc2)cc1 4170097 KWQFVUBIXJBLQH-UHFFFAOYSA-N 271.276 1.568 30 40 CDEB O=S(=O)(/N=C(\O)[C@H]1CC1(Cl)Cl)c1ccncc1 84615170 WLMOZSMIOIBEME-SSDOTTSWSA-N 295.147 1.921 30 40 CDEB N#Cc1cccc(C(=O)NCC(=O)NCc2ccco2)c1 7952817 MGKZVCNDAMNYDU-UHFFFAOYSA-N 283.287 1.197 30 40 CDEB C=CCNC(=S)N1CCN(c2ccccn2)CC1 18172715 UYFIWNLURQRZFP-UHFFFAOYSA-N 262.382 1.264 30 40 CDEB O=C(O)[C@H](Cc1ccccc1)N/C=C/C(=O)C(F)(F)F 19229858 MLIIENMBDGAIEZ-FGEFZZPRSA-N 287.237 1.917 30 40 CDEB biogenic,in-vitro C=CCN1C(=O)C2(CCOCC2)c2cc(N)ccc21 306144825 ZPPIOXCWGJDRRD-UHFFFAOYSA-N 258.321 1.850 30 40 CDEB N#CCn1c(=O)nc2n1C(=O)N(c1cccc(Cl)c1)C2 71279592 VLTLJHURZPDVBE-UHFFFAOYSA-N 289.682 1.210 30 40 CDEB CC(C)C/N=C(/NCC(=O)N(C)C)NCc1ccsc1 195534529 NDIYZWWRCKJPQN-UHFFFAOYSA-N 296.440 1.528 30 40 CDEB C[C@@H]1C[C@H](c2cccnc2)N(C(=O)Cn2cnc(C#N)n2)C1 331599673 VFBRNBUNFUFKAO-DGCLKSJQSA-N 296.334 1.154 30 40 CDEB CC/N=C(\NCC)NCCc1cn2c(n1)CCCC2 97199648 AJEBZIXDWQYVGW-UHFFFAOYSA-N 263.389 1.337 30 40 CDEB C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2Cc1nccn1C 96186252 MYEYQFONWFYUAL-STQMWFEESA-N 274.368 1.171 30 40 CDEB C=CCN1C(=O)/C(=C/c2ccoc2)C(=O)NC1=S 231546430 DHTMODFFLLXNDC-RMKNXTFCSA-N 262.290 1.092 30 40 CDEB CC[C@@H](C#N)N(C)c1nc(NC(C)C)nc(OC)n1 255190298 WGXUPHBGKCTXIW-VIFPVBQESA-N 264.333 1.439 30 40 CDEB CC(C)N(CCC/N=C(/N)N1CCOCC1)C(C)C 252492323 MIUAMAVFWSCAQJ-UHFFFAOYSA-N 270.421 1.142 30 40 CDEB CCCn1nnnc1/N=C(\O)c1ccc([N+](=O)[O-])cc1 569530 WJXVDYVBMBOHMA-UHFFFAOYSA-N 276.256 1.628 30 40 CDEB O=C(/C=C1\NC(=O)c2ccccc2N1)c1ccncc1 16957309 NJQWAMAREITXOS-ZROIWOOFSA-N 265.272 1.961 30 40 CDEB COc1ccc(/C=C/C(=O)[C@H]2C(=O)COC2=O)cc1 17921224 GOXNWQRWCMETCV-LVDDQXARSA-N 260.245 1.020 30 40 CDEB biogenic CC1(C)CC(=O)C2=C(C1)O[C@@]1(O)C3CC[N+](C)(CC3)[C@@H]1C2 542665 IBNCOQGTIBFHBE-XMYSTRIESA-N 292.399 1.977 30 40 CDEB CCCn1nc(C(=O)Nc2ccc(C#N)cc2)ccc1=O 22920784 STCDFEZKIRVIBN-UHFFFAOYSA-N 282.303 1.777 30 40 CDEB C/C(=N\c1cc([N+](=O)[O-])ccc1C)NCCCO 4976670 XPELARSXIKKARO-UHFFFAOYSA-N 251.286 1.925 30 40 CDEB Brc1cc2c(cc1/C=N/n1cncn1)OCO2 6828406 ACQMHAJSZDSEFH-QLKAYGNNSA-N 295.096 1.652 30 40 CDEB CC1=NNC(=O)[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N 100708632 OINSUTCUVVLCIM-OLZOCXBDSA-N 297.274 1.464 30 40 CDEB C=CCOc1ccc(CNCCCNC)cc1OC 8377031 NVQPUDSXBYZKBZ-UHFFFAOYSA-N 264.369 1.959 30 40 CDEB N#Cc1cc(C(F)(F)F)ccc1S(N)(=O)=O 43674021 POSIZQHOSCQOMZ-UHFFFAOYSA-N 250.201 1.224 30 40 CDEB in-vitro N#CC1(C(=O)N[C@H]2CCCCNC2=O)CCCCC1 57387405 SBNNJWHCUJESSB-NSHDSACASA-N 263.341 1.245 30 40 CDEB C=CCNC(=O)CNC(=O)[C@@H](C)Oc1cccc(C)c1 95464555 BJVIUSAOCBLURH-GFCCVEGCSA-N 276.336 1.181 30 40 CDEB NC(=O)C(=O)[C@H]1CCC2=C(Sc3ccccc3N2)C1=O 102954755 FLTYAVOZCDPFHA-ZETCQYMHSA-N 288.328 1.449 30 40 CDEB CN(Cc1cccc(C#N)c1)C(=O)C1=NN(C)C(=O)CC1 48343424 QNGMCXFBKMIHOD-UHFFFAOYSA-N 284.319 1.125 30 40 CDEB O=C(CCc1c[nH]c2ccccc12)N[C@H](CS)C(=O)O 3985309 GBPIVZDFCNFOQP-GFCCVEGCSA-N 292.360 1.600 30 40 CDEB biogenic C#CCSc1nnnn1-c1ccc(C(=O)O)cc1 19853047 LJOBVMDDTDPLET-UHFFFAOYSA-N 260.278 1.086 30 40 CDEB COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)c1cc(C#N)c[nH]1 88362571 AMCUBJLESGRGSX-VXGBXAGGSA-N 289.335 1.738 30 40 CDEB CN1CCCC[C@@H]1CN1CCN(CCCCC#N)CC1 71892878 SWIBAIYFXLUOPS-MRXNPFEDSA-N 278.444 1.782 30 40 CDEB Cc1ccc(CNS(=O)(=O)CCCC#N)cc1F 71897408 UBMMGTGTKPIKFV-UHFFFAOYSA-N 270.329 1.857 30 40 CDEB CCC(=O)N1CC[C@@H](NC(=O)NCC#Cc2ccccc2)C1 89941588 HBVPTGCBJOPHTC-OAHLLOKOSA-N 299.374 1.348 30 40 CDEB NC(=S)N/N=C/c1cccn1-c1ccc(O)cc1 409022348 LAKVCABIGYUTQZ-RIYZIHGNSA-N 260.322 1.350 30 40 CDEB N#CC1(C#N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217995437 NHWHCEXOWCZCHW-SNVBAGLBSA-N 266.709 1.920 30 40 CDEB Cn1c(Cn2cnc(C#N)n2)nnc1-c1ccc(Cl)cc1 184996163 QRXPZKBABNJUSK-UHFFFAOYSA-N 299.725 1.647 30 40 CDEB C=CCN(CC(=N)N)S(=O)(=O)c1ccc(C)cc1 217350694 STYBYWVHFAWKAS-UHFFFAOYSA-N 267.354 1.108 30 40 CDEB N#C[C@]1(C=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217995707 ZTPHTUZRSYJSKG-QWRGUYRKSA-N 269.709 1.595 30 40 CDEB C=CCN1C(=O)CC[C@]12CCCN(C(=O)CCOC)CC2 96217903 JGXSBMYECHCCGQ-INIZCTEOSA-N 294.395 1.583 30 40 CDEB CCN(C[C@H](C)C#N)S(=O)(=O)c1ncn(C)c1Cl 38108973 IOADQPRYXKDHCG-MRVPVSSYSA-N 290.776 1.244 30 40 CDEB O[C@H](CO/N=C1\CCc2ccccc21)CN1CCOCC1 17176518 FOBBIJINXQJVPL-VUAZUDAXSA-N 290.363 1.047 30 40 CDEB NC(=S)N/N=C\c1nccc2c(C(=O)O)cccc12 5203019 GSVQKYQAZGCFJO-UUASQNMZSA-N 274.305 1.100 30 40 CDEB CNC(=O)c1nc[nH]c1N/N=C/c1ccc([N+](=O)[O-])cc1 6160461 DDCNGOGANCQVCH-OMCISZLKSA-N 288.267 1.124 30 40 CDEB COC1=CC(=O)O[C@@](/C=C/c2ccccc2)(OC)C1=O 1614165 DNQQKENQQURSCZ-XVJNWHFHSA-N 274.272 1.699 30 40 CDEB N#Cc1nccnc1N1CCC(CNC(=O)C2CC2)CC1 206600645 ALAJEMWYNAGZOU-UHFFFAOYSA-N 285.351 1.091 30 40 CDEB CNC(=O)C1CCN(Cc2ccc(C#N)cc2)CC1 42316087 GLFHXTHBPAKVCY-UHFFFAOYSA-N 257.337 1.516 30 40 CDEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)ON1C(=O)CCC1=O 103592384 SWVSCCYBSXYSGV-FPYGCLRLSA-N 290.231 1.215 30 40 CDEB COc1cc(NC(=O)CC#N)c(Cl)cc1C(=O)O 12650256 SZVCTXYTTJOURG-UHFFFAOYSA-N 268.656 1.899 30 40 CDEB C[C@H]1S/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)NC1=O 9189475 VZZLYQBNZLZKQA-WCLCAVJRSA-N 278.293 1.536 30 40 CDEB N#Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1 6271686 LIRSCPATHQVSRQ-UHFFFAOYSA-N 265.272 1.909 30 40 CDEB C[C@@H](C#N)CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C 65565885 ICILUZNUPLIFGZ-JTQLQIEISA-N 290.323 1.892 30 40 CDEB C#C[C@H](C)OC(=O)c1cccc(S(C)(=O)=O)c1 96442438 RLUYFAHNXBVLKV-VIFPVBQESA-N 252.291 1.269 30 40 CDEB C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccccc1 4784546 JWCNBAWWMDYUFN-CYBMUJFWSA-N 297.318 1.691 30 40 CDEB CCN(CC)CC(=O)N[C@H](C#N)c1ccc(F)cc1F 68416197 PRTBJSCKOYVIGG-CYBMUJFWSA-N 281.306 1.987 30 40 CDEB C=CCNC(=O)Nc1cnn(CCN2CCCCC2)c1 91170343 PJPQGBHZAUEIAD-UHFFFAOYSA-N 277.372 1.677 30 40 CDEB Cc1nnc(N2CCc3cncnc3C2)c(C#N)c1C 69538595 HUUWZLQVBBTUMV-UHFFFAOYSA-N 266.308 1.318 30 40 CDEB COC(=O)[C@H](O)C1CCN(c2cccc(F)c2C#N)CC1 95972402 RUTUADNNUZKVAI-CQSZACIVSA-N 292.310 1.448 30 40 CDEB CC1=CC(=O)[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@]1(O)CO 35454921 MMMVWBXLRFTTSV-LVGORTOPSA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro Cc1nnsc1C(=O)Nc1ncc(C#N)s1 56908293 CCYIHGXDNWAMMB-UHFFFAOYSA-N 251.296 1.427 30 40 CDEB N/C(=N/CCOCc1ccc(Cl)cc1)N1CCOCC1 124870735 UGEYULWVKPSSRM-UHFFFAOYSA-N 297.786 1.504 30 40 CDEB C=CCO[C@H](C)C(=O)N1CCC[C@H]1c1cnn(C)c1 69869701 IVNLBOAELLCFAJ-YPMHNXCESA-N 263.341 1.675 30 40 CDEB N#CCC[C@@H](C#N)CN1CCO[C@@H](c2nccs2)C1 97200151 QJSYXFVKGZHUOL-NWDGAFQWSA-N 276.365 1.960 30 40 CDEB N/C(=N/[C@@H]1COc2ccccc21)N1CCSCC1 97377508 ULSRMCXCDLJTIM-LLVKDONJSA-N 263.366 1.484 30 40 CDEB O=c1c(/C(O)=N/c2nnc[nH]2)c[nH]c2c(Cl)cccc12 95472742 ICWKVUWFYBAEMS-UHFFFAOYSA-N 289.682 1.936 30 40 CDEB N#Cc1ccc(CSc2nnc3nc(O)cc(N)n23)cc1 13465323 RFWKCWCIAVDKDF-UHFFFAOYSA-N 298.331 1.576 30 40 CDEB C=C1[C@@H]2[C@@H](O)[C@@H]3[C@H]([C@@H](C(C)(C)O)CC[C@@]13C)[C@H]2O 2332243437 ZAMMUPBTBWXWKL-WBWGGZCLSA-N 252.354 1.327 30 40 CDEB C=C(C)CN(CC)C(=O)CN1C(=O)c2ccccc2C1=O 32744863 JVDPEMOIBQUPGZ-UHFFFAOYSA-N 286.331 1.707 30 40 CDEB N#Cc1cccc(S(=O)(=O)NCc2nccs2)c1 32935812 WECWXXMFLKGMRP-UHFFFAOYSA-N 279.346 1.493 30 40 CDEB C#Cc1cccc(NC(=O)[C@@H](C)N2C(=O)CCC2=O)c1 32928674 QMAZOHXFIJWDKI-SNVBAGLBSA-N 270.288 1.144 30 40 CDEB CN(CC(=O)OCc1ccc(C#N)cc1)c1ncccn1 23173700 JPJHQHQNCDHKQI-UHFFFAOYSA-N 282.303 1.528 30 40 CDEB N#CCc1c(C#N)c(N)nc(NCc2ccco2)c1C#N 25387085 YJUWXRNZXZXFQL-UHFFFAOYSA-N 278.275 1.678 30 40 CDEB C=C(C)CN(CC)S(=O)(=O)c1ncn(C)c1Cl 35186434 LSAOKIDPHJNJKR-UHFFFAOYSA-N 277.777 1.660 30 40 CDEB C=CCO/N=C1\CC[C@H](C(=O)OC)C(=O)[C@H]1C(=O)CCC 102942562 AJEGLIMKSFLHED-IXNFVQOFSA-N 295.335 1.683 30 40 CDEB CC(C)(C)[C@@H](O)CN1CCN(CCCC#N)CC1 69628027 KMDNJPBNTKHKCH-ZDUSSCGKSA-N 253.390 1.315 30 40 CDEB Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2F)n1 18222490 HGAWZWGWFWTPAP-UHFFFAOYSA-N 261.260 1.276 30 40 CDEB N#Cc1cc(S(=O)(=O)N2CCSC2)ccc1F 71910221 SJZGQRMYXCXEBB-UHFFFAOYSA-N 272.326 1.392 30 40 CDEB C[C@H](C#N)N1CCC[C@H](C(=O)NCC(F)(F)F)C1 97372054 GQTZIVJTTIBKFF-BDAKNGLRSA-N 263.263 1.289 30 40 CDEB CCCN/C(=N/CCN1CCOCC1)NCc1ccco1 95962610 YMXDSBRETOXPFG-UHFFFAOYSA-N 294.399 1.057 30 40 CDEB COC(=O)COc1nc2c(cc1C#N)COC(C)(C)C2 32105219 IMZGZJCYJIJLDO-UHFFFAOYSA-N 276.292 1.356 30 40 CDEB COCc1n[nH]c(/N=C(\O)Cc2ccccc2C(=O)O)n1 71288252 YEDGYXDLTAUNDW-UHFFFAOYSA-N 290.279 1.480 30 40 CDEB Cn1nccc1C/N=C(/N)Nc1ccc2c(c1)CCC2 252495811 PBGQXCVCGGADPN-UHFFFAOYSA-N 269.352 1.836 30 40 CDEB COC(=O)Cc1n[nH]c(/N=C(O)/C=C/c2ccco2)n1 75141373 BXQGRCPDQKEJTJ-SNAWJCMRSA-N 276.252 1.415 30 40 CDEB CN(CCCS(C)(=O)=O)c1ccc([N+](=O)[O-])c(C#N)c1 97104693 ROJVYQCBUQLMAQ-UHFFFAOYSA-N 297.336 1.337 30 40 CDEB CCCc1nnc(/N=C/c2c(Cl)nc(N)[nH]c2=O)s1 6160136 KDMZRXCAIHYLOA-YIXHJXPBSA-N 298.759 1.560 30 40 CDEB CC(=O)Nc1cccc(NC(=O)C[n+]2cccc(O)c2)c1 19542651 MTSQOLQHDCPOFA-UHFFFAOYSA-O 286.311 1.277 30 40 CDEB C/C(O)=C1/C(=O)C(=O)N(CCO)[C@H]1c1ccc(Cl)cc1 101152699 RSANBOMRNMJCBM-KGTBHZDVSA-N 295.722 1.617 30 40 CDEB C#CCN(CC(=O)NCC=C)[C@H]1CCc2ccccc21 52845747 VDBMXHLDJZIVFS-INIZCTEOSA-N 268.360 1.911 30 40 CDEB CC(C)OCCN1CCC(Nc2nccnc2C#N)CC1 78988863 SJPNBCFILKHCSL-UHFFFAOYSA-N 289.383 1.650 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C[C@@H]12)C(=C)[C@@H](O)C[C@H]3O 105623952 ZEIYNPAINVEWGP-BBWHYJIMSA-N 264.321 1.182 30 40 CDEB biogenic,in-vitro N#CCC[C@H](C#N)CN[C@H]1CCCN(c2cccnn2)C1 106785484 CUNKBMUQVMISMX-KGLIPLIRSA-N 284.367 1.479 30 40 CDEB CCC[C@H](C)S(=O)(=O)/N=C(\O)c1cccnc1 95426614 OSLASODYQRRWAJ-VIFPVBQESA-N 256.327 1.905 30 40 CDEB Cn1ccnc1SC[C@H](O)COc1ccc(C#N)cc1 48375841 UDENALKXOZXOOU-GFCCVEGCSA-N 289.360 1.824 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCO[C@H](C)C1 29781992 IKXNFUOTHQOURH-NEPJUHHUSA-N 274.320 1.573 30 40 CDEB C[C@H](CC#N)N1CCN(c2nnnn2-c2ccccc2)CC1 71822701 SJWMNWUNVXYODJ-CYBMUJFWSA-N 297.366 1.086 30 40 CDEB C#CCNS(=O)(=O)/C=C/c1ccc(Cl)cc1 8225242 AFIQPIANCCQYCH-VQHVLOKHSA-N 255.726 1.863 30 40 CDEB CNC[C@H]1CCN(S(=O)(=O)c2cc(C#N)ccc2C)C1 70430963 SOOFUUDZDSIJRM-CYBMUJFWSA-N 293.392 1.097 30 40 CDEB CC[C@@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1N1CCOCC1 84735665 IZSMSGGIYVARLJ-ZIAGYGMSSA-N 291.395 1.249 30 40 CDEB N#Cc1ncn(Cc2nc3cc(F)ccc3o2)c1C#N 97050340 KFOFSGJJDULEKZ-UHFFFAOYSA-N 267.223 1.955 30 40 CDEB CC/N=C(/NCc1nc([C@H](C)OCC)no1)N(C)C 95962865 SJDWVLIHVZRRSL-VIFPVBQESA-N 269.349 1.194 30 40 CDEB Cn1c(N/N=C(/c2ccccc2)C2CC2)cc(=O)n(C)c1=O 33719739 PPNMBDZPVPLPMY-SDXDJHTJSA-N 298.346 1.310 30 40 CDEB Cc1ccc(Cl)cc1C/N=C(\N)N1CCOCC1 191731915 QEQLPUQCFIVBSB-UHFFFAOYSA-N 267.760 1.795 30 40 CDEB Cc1cc(Cl)cc2c1N(C)C(=O)/C2=N\NC(N)=S 95929484 PIABUXRXHLBYTL-ZSOIEALJSA-N 282.756 1.162 30 40 CDEB COC(=O)[C@@H](C)CN(C)c1ccc([N+](=O)[O-])cc1C#N 50087844 VSSBPRAJVQPGRM-VIFPVBQESA-N 277.280 1.712 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@H]1C#N 252515659 MKQTUSOURGAPAO-YNEHKIRRSA-N 265.334 1.735 30 40 CDEB N#Cc1cc(S(=O)(=O)N[C@@H]2CCC[C@@H]2CN)ccc1F 89091594 QLSSPSIHUFUZJA-NOZJJQNGSA-N 297.355 1.103 30 40 CDEB O=C(O)c1nc(/N=C/c2cccc([N+](=O)[O-])c2)n[nH]1 5569047 WIKPRQQXOGBMBT-VZUCSPMQSA-N 261.197 1.162 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)CC1(OC)CCC1)C2 1147434236 ABLPMYKIQFUADH-UHFFFAOYSA-N 278.396 1.666 30 40 CDEB CN1CC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1=O 1565550829 GJWKTGFMWRRGRY-UHFFFAOYSA-N 275.352 1.151 30 40 CDEB C=CCNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C 10327861 ZTKHVBZXRKZGKX-UHFFFAOYSA-N 263.253 1.144 30 40 CDEB C=CCNCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2 28616990 WWSAJLRUTPEOGO-LLVKDONJSA-N 276.336 1.411 30 40 CDEB N#Cc1ccccc1NS(=O)(=O)c1c[nH]c(C(=O)O)c1 20213461 COZIHWOPHLXCPC-UHFFFAOYSA-N 291.288 1.385 30 40 CDEB CN(CCC(=O)N1CCOCC1)Cc1ccc(C#N)cc1 51401102 ZGMLSOVZCQCLTK-UHFFFAOYSA-N 287.363 1.239 30 40 CDEB N#CCOC(=O)c1cc(Cl)c2c(c1)OCCO2 21498526 QMJKUMDTVWHHQU-UHFFFAOYSA-N 253.641 1.792 30 40 CDEB COC(=O)[C@]12C=C[C@H](CC1)C(C#N)(C#N)C2(C#N)C#N 1684110 GBMTXUMSYNARHD-PWSUYJOCSA-N 266.260 1.193 30 40 CDEB C=C(C)CNC(=S)N1CCN(c2ncccn2)CC1 7572439 HXOIBYLRWHIGGJ-UHFFFAOYSA-N 277.397 1.049 30 40 CDEB COc1cc([N+](=O)[O-])cc(/C=N/NC(=N)S)c1O 1789237 QZRBVIYABAAKHQ-NYYWCZLTSA-N 270.270 1.097 30 40 CDEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1O)[C@H]1C=C[C@H]2C1 104409777 JGTZDUIPCXDARC-VYAZCRPCSA-N 298.298 1.239 30 40 CDEB N#C[C@H]1COCCN1C(=O)c1ccc2cc[nH]c2c1 96449690 FACUMMLCYOWBBS-LBPRGKRZSA-N 255.277 1.532 30 40 CDEB N#Cc1csc(C(=O)N2CCS[C@@H]3COCC[C@H]32)c1 89764666 ATAYTIWTXKRSGY-ZYHUDNBSSA-N 294.401 1.966 30 40 CDEB C[C@@H](CC#N)N1CCN(c2nnnn2-c2ccccc2)CC1 71822700 SJWMNWUNVXYODJ-ZDUSSCGKSA-N 297.366 1.086 30 40 CDEB CCOC(=O)c1sc(N)c(C#N)c1CN1CCOCC1 23991443 JUCKRZRZHCCUAD-UHFFFAOYSA-N 295.364 1.211 30 40 CDEB C=CCOc1ccccc1CN1CCO[C@H]([C@H](C)N)C1 97095749 LMRCZRCHUCBZFQ-BBRMVZONSA-N 276.380 1.799 30 40 CDEB CCN(CC)[C@H](C/N=C(/N)N1CCOCC1)c1ccco1 95948341 WWMXUZIDUAWWBI-CYBMUJFWSA-N 294.399 1.309 30 40 CDEB N#Cc1ccc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1 301088489 QKVPTDGYOIUBCB-OAHLLOKOSA-N 299.374 1.633 30 40 CDEB N#Cc1ccsc1N1CC[C@@H](N2CC[C@@H](CO)C2)C1=O 110691354 ADCRWDGQOGDMTA-ZYHUDNBSSA-N 291.376 1.039 30 40 CDEB C/C(=N\n1cnnc1)C1=C(O)c2ccccc2C1=O 28465100 NRXSRFRGVQNJPS-LZYBPNLTSA-N 254.249 1.668 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 218130534 ZNGLPYVIUIMOSE-JFUSQASVSA-N 265.290 1.065 30 40 CDEB C=C(C)COCCNC(=O)N1CCC[C@H]1[C@H]1CCCO1 225459998 ZJRXSPCMXPDFBR-UONOGXRCSA-N 282.384 1.932 30 40 CDEB C[C@@H](N[C@H]1CC(C)(C)OC1(C)C)C(=O)N(C)CCC#N 132647272 ZMMMQSWIWSVSFZ-NEPJUHHUSA-N 281.400 1.683 30 40 CDEB CC(C)[C@@H](C(=O)N(C)CCC#N)N1C[C@H](C)O[C@H](C)C1 69879609 KUIYCIHLVMNOLU-MJBXVCDLSA-N 281.400 1.492 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cnn(C)c1 96041506 YXNJZOJFTPYZQY-RRFJBIMHSA-N 277.368 1.355 30 40 CDEB C=CCCC(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1 96104238 RIDXNWJDTRARMB-UHFFFAOYSA-N 297.351 1.776 30 40 CDEB N#Cc1cccc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)c1 70730869 UZBMYIDQVRNGMY-UHFFFAOYSA-N 290.286 1.991 30 40 CDEB COCc1nn(CC#Cc2ccc(Cl)cc2)c(=O)o1 89420490 RXEZAMYQWVXEIL-UHFFFAOYSA-N 278.695 1.688 30 40 CDEB N#CCSc1ccc2nnc(-c3ccccn3)n2n1 4327381 LMQXMBGRSNTQIM-UHFFFAOYSA-N 268.305 1.802 30 40 CDEB O=C1C(Br)=CC(=CNO)C=C1Br 14966325 NWAZSJXQHSKZJO-UHFFFAOYSA-N 294.930 1.989 30 40 CDEB CC(=O)/C(=C/c1ccc(O)cc1)C(=O)CCN(C)C 1580575 ZAXFQXZOYGIPHU-UVTDQMKNSA-N 261.321 1.885 30 40 CDEB Nc1nnnn1/N=C\c1ccc(-c2ccccc2C(=O)O)o1 4526091 LHRRVUVZXARZQY-CHHVJCJISA-N 298.262 1.096 30 40 CDEB O=C(O)CCN1C/C(=C/c2ccc(Cl)cc2)C(=O)C1=O 1725285 LYLGWSZBBILVAO-YFHOEESVSA-N 293.706 1.609 30 40 CDEB N#Cc1c(CCCNc2ncnc3ccsc23)n[nH]c1N 12579147 WBXXXYBCMIKCRE-UHFFFAOYSA-N 299.363 1.913 30 40 CDEB N#Cc1cnc(Sc2nnc(-c3ccncc3)o2)nc1N 4335092 UBCDOHAJOCGEGS-UHFFFAOYSA-N 297.303 1.527 30 40 CDEB Cc1ccc(S(=O)(=O)OC2COCOC2)cc1 1702150 WIKUUEUBTMUNEN-UHFFFAOYSA-N 258.295 1.073 30 40 CDEB C=CCN(CC(=O)NC(=O)NC)Cc1ccccc1 27775856 ZWYZIEDUEADYMY-UHFFFAOYSA-N 261.325 1.130 30 40 CDEB O=C1CC(c2ccc(F)cc2)CC(=O)C1=C1NCCN1 20674336 WYXCRNLCCWVJPK-UHFFFAOYSA-N 274.295 1.246 30 40 CDEB O=C(c1ccc(C#Cc2ccccc2)nc1)N1CCOCC1 43063796 VIKSLSILXQPMEI-UHFFFAOYSA-N 292.338 1.954 30 40 CDEB CC(C)(C)c1ccc(-c2[nH]c(NN)nc(=O)c2C#N)cc1 13880608 HCOMSUKKXXXBHM-UHFFFAOYSA-N 283.335 1.892 30 40 CDEB COc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1C 65612283 AFKUVPDGDQGPRV-UHFFFAOYSA-N 279.321 1.041 30 40 CDEB O=S1(=O)CC[C@@H](/N=C/c2ccc(Cl)cc2)C1 6494785 ZGHCYELDQGHKJZ-ZTFCMROMSA-N 257.742 1.946 30 40 CDEB C#CCCOC(=O)C[C@@H](C)NC(=O)C1CCCC1 66231411 APRFRUOWRDLBNS-LLVKDONJSA-N 251.326 1.638 30 40 CDEB N#Cc1ncn(CC(=O)Nc2ccccc2[N+](=O)[O-])c1C#N 97235135 PBPFRPNONDDWHN-UHFFFAOYSA-N 296.246 1.173 30 40 CDEB CCS(=O)(=O)N(C)C1CCN(CCCCC#N)CC1 66880307 KGASFBOVIUVUJQ-UHFFFAOYSA-N 287.429 1.426 30 40 CDEB CN(C)Cc1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1 96449656 VTDBICRWWBOXLT-AWEZNQCLSA-N 273.336 1.113 30 40 CDEB CC(C)[C@@H](C#N)N1CCN(CCOC[C@@H]2CCCO2)CC1 95400885 VDXUDKALSXYPAL-JKSUJKDBSA-N 295.427 1.348 30 40 CDEB C=CCNC(=O)Nc1cccc(-c2ccc(=O)[nH]n2)c1 72079733 MSOXIHZKYYFUTP-UHFFFAOYSA-N 270.292 1.744 30 40 CDEB Cc1ccc(NCCCCN2CCOCC2)nc1C#N 302661886 PEXJPYCOSQZCRR-UHFFFAOYSA-N 274.368 1.786 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N 218318031 CXCDZQGYXJZECS-GHMZBOCLSA-N 280.736 1.884 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O 225656709 GVRNVDHOBMXLIR-SDDRHHMPSA-N 283.736 1.559 30 40 CDEB CC1=CC(=O)[C@H](O)[C@H](C)[C@]12CC[C@H]([C@](C)(O)CO)C2 85968281 DQOOWVDEQWNBKX-ADNNSEGNSA-N 268.353 1.042 30 40 CDEB endogenous,in-man C=CCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1 40745723 SZEVTNJEYQDEFW-UHFFFAOYSA-N 274.280 1.181 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C1CCOCC1 96057842 BCHSAUFMAFXEGL-RRFJBIMHSA-N 295.379 1.374 30 40 CDEB CNC(=O)c1cccc(C(=O)[C@@H](C#N)c2ccccn2)c1 76825643 QNWVUYTTYLZVSM-ZDUSSCGKSA-N 279.299 1.931 30 40 CDEB CC[C@@H]1CN(CCCCC#N)CCN1C[C@H](C)O 106906938 NXLKWBQIXBALEE-UONOGXRCSA-N 253.390 1.457 30 40 CDEB Cc1ccccc1N1CCO[S@@](=O)O[C@H](C)C1 5579777 ZEFAQTXNCVWLBC-DIFFPNOSSA-N 255.339 1.815 30 40 CDEB C/C(=N/S(=O)(=O)c1ccc(C)cc1)OCCN(C)C 17377322 DRQRFUIBLLYZNJ-OWBHPGMISA-N 284.381 1.680 30 40 CDEB N#Cc1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 19518682 GMHVEKSPQJKIOW-NSHDSACASA-N 266.322 1.016 30 40 CDEB C=CCNC(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1 6653201 IEQYWJYPMYZBQK-UHFFFAOYSA-N 293.279 1.096 30 40 CDEB N#Cc1ccc(Cn2cccc([N+](=O)[O-])c2=O)cc1 1423992 SDVDZWBFDWRYKK-UHFFFAOYSA-N 255.233 1.676 30 40 CDEB Cc1cc(C)n(/N=C/c2ccc(O)cc2O)c(=O)c1C#N 116451 PGXCUDOBRIRYQE-CAOOACKPSA-N 283.287 1.630 30 40 CDEB CC(C)C[C@H](NC(=O)c1cccc(C#N)c1)C(=O)N(C)C 40536303 QFTBLGZJQCUHPM-AWEZNQCLSA-N 287.363 1.791 30 40 CDEB C=CC[N+]12COC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)OC2 497806 HSVKZHCWWVPPMF-CNYCQXTOSA-N 277.300 1.983 30 40 CDEB C=CCN/C(=N\CCCC)NCCCn1ccccc1=O 95350542 STEIICCRNRZDMI-UHFFFAOYSA-N 290.411 1.760 30 40 CDEB CC1(c2ccccc2Cl)[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 1624725 OKPLPGSFIVHOTL-UWVGGRQHSA-N 287.706 1.534 30 40 CDEB CCC(=O)NC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O 1866109 KIMPWBWFKHGGML-UHFFFAOYSA-N 282.510 1.804 30 40 CDEB C#CCC[C@H](CC)OC(=O)[C@@H]1CCCN(C(N)=O)C1 84727802 PDSYBMIKTZIATL-NEPJUHHUSA-N 266.341 1.512 30 40 CDEB COC(=O)c1cn(CCOc2ccc(C#N)cc2)c(C)n1 75105114 NFVLTGMXGNZARV-UHFFFAOYSA-N 285.303 1.929 30 40 CDEB C[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C#N)c1 11371436 XSOXRORBCRDKDN-JTQLQIEISA-N 283.287 1.908 30 40 CDEB CCCCCCN1C(=O)[C@@H]([N+](=O)[O-])[C@H]2C[C@@H]1[C@@H]1OC[C@@H]2O1 100741791 WRSQMKVZNKWHLO-XJBAAKRRSA-N 298.339 1.184 30 40 CDEB COc1cc(Cl)c(/C=N/NC(N)=S)cc1OC 66202170 HJGBIFYBPLPWSF-WLRTZDKTSA-N 273.745 1.524 30 40 CDEB N#Cc1cccc(Cn2cc([N+](=O)[O-])ccc2=O)c1 9499358 QSPBUSOKEBQCSX-UHFFFAOYSA-N 255.233 1.676 30 40 CDEB COC(=O)c1ccc(Cn2nc(C)c(C)c(C#N)c2=O)o1 7384561 KXDZEEKFWAOJOX-UHFFFAOYSA-N 287.275 1.160 30 40 CDEB CCOCCC/N=C(\O)N[C@H](C(=O)O)[C@H](C)CC 82076665 DYYPRDFAPHNLMX-ZJUUUORDSA-N 260.334 1.416 30 40 CDEB C#CCN(CC#CC)C[C@@H](O)COc1ccc(F)cc1 72304901 OIQVXTFUUWRIKM-OAHLLOKOSA-N 275.323 1.524 30 40 CDEB CCn1cc(C#N)c(=O)n(Cc2ccc(Cl)s2)c1=O 22284734 USLOGXXEAMMORO-UHFFFAOYSA-N 295.751 1.665 30 40 CDEB Cc1c2ncn(Cc3ccc(C#N)cc3)c(=O)c2nn1C 32647443 SMXGIGWZZCLCPU-UHFFFAOYSA-N 279.303 1.358 30 40 CDEB N/C(=N/CCCSc1ccccc1)N1CCOCC1 225545141 WWEHXTBSVHWCIG-UHFFFAOYSA-N 279.409 1.816 30 40 CDEB N#Cc1ncn(-c2ncnc3c2oc2ccccc23)n1 22316162 GCPLWMZQRSDBBV-UHFFFAOYSA-N 262.232 1.828 30 40 CDEB N#Cc1ccc(C(=O)Nc2cnn([C@@H]3CCOC3)c2)cc1 96123144 IKJKQNJPYMVPFO-CQSZACIVSA-N 282.303 1.968 30 40 CDEB N#Cc1cccc(C(=O)Nc2cc(-n3ccnc3)ncn2)c1 96097997 POIBZRGOFBKXBU-UHFFFAOYSA-N 290.286 1.786 30 40 CDEB C#CCN(CC#CC)C(=O)CNC(=O)CCC(C)C 75147893 PGDZYJOQTRYDDP-UHFFFAOYSA-N 262.353 1.024 30 40 CDEB COCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169986556 APHGOOVKGXBUOK-UHFFFAOYSA-N 264.130 1.969 30 40 CDEB in-vitro N#Cc1ccc(S(=O)(=O)N[C@@H](C#N)C2CC2)c(Cl)c1 96005679 GCVSCRGFSAYBOA-NSHDSACASA-N 295.751 1.792 30 40 CDEB C#CCNC(=O)CN(C)Cc1ccc(Br)cc1 7443784 AZRFHSWHKXTSAX-UHFFFAOYSA-N 295.180 1.630 30 40 CDEB CCCCOCCOCCOCCOC[C@@H]1CO1 5420277 CVVHSWBUEPVIEJ-CYBMUJFWSA-N 262.346 1.252 30 40 CDEB C#CCn1ccn(-c2cccc(C)c2C)c(=O)c1=O 1888913637 HXODAFJSWAJAIX-UHFFFAOYSA-N 254.289 1.249 30 40 CDEB C[C@H](C[S@@](C)=O)N(C)c1ccc([N+](=O)[O-])c(C#N)c1 252572449 ZJDCIQJVIRJVMS-AYLIAGHASA-N 281.337 1.670 30 40 CDEB CCSc1nnc2n(/N=C/c3cccs3)cnn12 36742 IGBQFERQNUDRJT-IZZDOVSWSA-N 278.366 1.982 30 40 CDEB COCc1nn2c(=N)c(C#N)n[nH]c2c1-c1ccccc1 102752949 HJOYGYBQQHKOBK-UHFFFAOYSA-N 280.291 1.222 30 40 CDEB N#Cc1c(C(F)(F)F)nn(-c2ncccn2)c1N 1857793674 DKSLVQHOUHCKOO-UHFFFAOYSA-N 254.175 1.135 30 40 CDEB CCOC(=O)C1=CN(C)C=C(Br)[C@H]1C#N 1615646 PWARVYQJRUOAOY-ZETCQYMHSA-N 271.114 1.755 30 40 CDEB COc1ccc(N2C[C@@H](COS(C)(=O)=O)CC2=O)cc1 3131350 ILZJAOUJIUVPRJ-JTQLQIEISA-N 299.348 1.024 30 40 CDEB Cn1ccnc1SCC(=O)N(CCC#N)CCC#N 6382795 XOODGJJHQUQRFP-UHFFFAOYSA-N 277.353 1.168 30 40 CDEB CS(=O)(=O)c1ccc(CNc2ncccc2C#N)cc1 44348802 QRFVVFQWMUXNDY-UHFFFAOYSA-N 287.344 1.969 30 40 CDEB C[C@H](C#N)NC(=O)CCCc1nc(C(C)(C)C)no1 58062909 QVGKKAMWUDXNJE-SECBINFHSA-N 264.329 1.718 30 40 CDEB CC1=NOC(=O)/C1=C/c1ccc(N2CCOCC2)cc1 100151857 TWEAUWBVAUHVBU-GXDHUFHOSA-N 272.304 1.839 30 40 CDEB O=C(ON1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)c1ccccc1 104748590 JSEFVUUIOGJXRK-RNJOBUHISA-N 285.299 1.790 30 40 CDEB CC(C)CNC1=C(N2CC2)C(=O)c2ccccc2C1=O 100212337 FOBSZIMRBAIMCG-UHFFFAOYSA-N 270.332 1.838 30 40 CDEB C#CCNC(=O)N1CCO[C@H](CCc2ccccc2)C1 96013763 GKSKYEHLHOLDAV-OAHLLOKOSA-N 272.348 1.663 30 40 CDEB CN(CC#N)C(=O)Cc1coc(-c2ccccc2)n1 71792345 DPCWEQRGUQJUFW-UHFFFAOYSA-N 255.277 1.866 30 40 CDEB CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1ncccc1C#N 71880196 XQYIHOVQVKESPM-CABCVRRESA-N 284.363 1.933 30 40 CDEB Cc1ccc(N2C[C@@H](C(=O)N[C@@H](C)C#N)CC2=O)cc1 68925958 TXDDEALCUHXAPN-RYUDHWBXSA-N 271.320 1.376 30 40 CDEB CCCC[C@@H](ON=C(C)C)C(=O)NCC1(O)CCC1 95468859 JEENYFLFJAXDCO-GFCCVEGCSA-N 270.373 1.989 30 40 CDEB CCOC(=O)/C(C#N)=N/Nc1cc([N+](=O)[O-])ccc1O 35415556 WLOGWMFOKOFIKR-NTEUORMPSA-N 278.224 1.155 30 40 CDEB N#Cc1ccc(OC2CN(C(=O)[C@@H]3CCCOC3)C2)cc1 184333949 CWVQFIDJUJMWEL-CYBMUJFWSA-N 286.331 1.574 30 40 CDEB Cn1cc(N2CCC[C@@H](Nc3ccc(C#N)nc3)C2)cn1 195535357 DTSGEJRRYTXMFI-CQSZACIVSA-N 282.351 1.768 30 40 CDEB COC(=O)CN1CCN(c2ccc(C#N)c(Cl)c2)CC1 96453341 YGWOCCWNEKFFEL-UHFFFAOYSA-N 293.754 1.507 30 40 CDEB Cc1ccc(CN2CCN(CC#N)CC2)cc1[N+](=O)[O-] 92936213 JALJRRWZWXFRHG-UHFFFAOYSA-N 274.324 1.544 30 40 CDEB CCCOC[C@](C#N)(c1ccccc1)N(C)C(N)=O 5785227 DDHDSSSTUSRBNL-CQSZACIVSA-N 261.325 1.843 30 40 CDEB O=C1N=C(/C=C/c2ccc(Cl)cc2)NC(=O)[C@H]1[N+](=O)[O-] 6505918 NAAOOESTOPQLCT-ZZXKWVIFSA-N 293.666 1.053 30 40 CDEB C=CCCn1ccn(-c2ccc(F)cc2)c(=O)c1=O 1888879486 OBHPEUBXCUYTRT-UHFFFAOYSA-N 260.268 1.714 30 40 CDEB Cn1c(=O)[nH]cc(C(=O)/C=C/c2ccccc2Cl)c1=O 79098587 XYFIQNKMGFNXDT-VOTSOKGWSA-N 290.706 1.623 30 40 CDEB N#Cc1cccc(C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)c1 58268318 OLFOHOQAMVDQIC-HUUCEWRRSA-N 285.347 1.151 30 40 CDEB CO[C@H](C)C(=O)N1CCN(c2cccc(F)c2C#N)CC1 48326572 YTTYMUACRWMZMT-LLVKDONJSA-N 291.326 1.381 30 40 CDEB CC(C)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1 7212524 SZPCOWISMUPPTK-SNVBAGLBSA-N 252.339 1.881 30 40 CDEB C[C@]1(C2CC2)NC(=O)N(Cc2ccccc2C#N)C1=O 8429529 DZEWYKHLNPYAOA-OAHLLOKOSA-N 269.304 1.779 30 40 CDEB N#CCN(CC#N)C(=O)C1=NO[C@H](c2ccccc2)C1 71185701 WCAMYPBPXQNANG-ZDUSSCGKSA-N 268.276 1.380 30 40 CDEB N#C[C@@H]1C(=O)NC(=S)[C@@H](C(N)=S)[C@@H]1c1ccccc1 170622671 PABMVGMUHVRABR-IVZWLZJFSA-N 289.385 1.269 30 40 CDEB Cc1ccc(S(=O)(=O)OCCCCCO)cc1 34437322 DDTVUXJUYZCSQN-UHFFFAOYSA-N 258.339 1.863 30 40 CDEB N/C(=N\Cc1cccnc1)Nc1ccc([N+](=O)[O-])cn1 225234844 CRGZFUIQOWIHNH-UHFFFAOYSA-N 272.268 1.312 30 40 CDEB O=C(NCC#Cc1ccccn1)[C@H](O)c1ccccc1 96489124 GVHFTPSXTGKPDR-OAHLLOKOSA-N 266.300 1.283 30 40 CDEB COC[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O 242464026 DTFSJTGCNVNYAY-JHJVBQTASA-N 283.324 1.492 30 40 CDEB C=CCN(C(=O)Oc1ccccc1)[C@H]1CCS(=O)(=O)C1 5613102 PIZVJYNISHMDEP-LBPRGKRZSA-N 295.360 1.861 30 40 CDEB CCNC(=O)CN(CC)c1ccc([N+](=O)[O-])cc1C#N 8202329 LUIQBMOGFUBVJI-UHFFFAOYSA-N 276.296 1.429 30 40 CDEB CC[C@]1(C)C(=O)C=C2C(=COC(CO)=C2C)[C@@H]1O 2332242461 SZNSMLWLNXEBLW-UONOGXRCSA-N 250.294 1.453 30 40 CDEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 101021332 JKEFVYOUOGWBIH-JJUDBDQESA-N 299.330 1.487 30 40 CDEB Cc1ccc(CN2C[C@@H](/C(O)=N/c3ncn[nH]3)CC2=O)cc1 23143408 ZABQMSXMHVOOGY-LBPRGKRZSA-N 299.334 1.750 30 40 CDEB N#C[C@]12CC3(CC[C@H]1CC1(C2)OCCO1)OCCO3 1616113 GXEJPZLKSIVTHI-NWDGAFQWSA-N 265.309 1.576 30 40 CDEB C=CCO[C@@H](C)n1c(C)cc(=O)n([C@H](C)OCC=C)c1=O 1634928 LIWJALROXHOYQH-STQMWFEESA-N 294.351 1.761 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCC(CO)CC1 46091075 MSJHROYIFUXHOB-IUODEOHRSA-N 281.400 1.134 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccoc1 53020781 FPIXNFZMAFQLII-UHFFFAOYSA-N 299.330 1.705 30 40 CDEB N#Cc1cnn(C(=O)COc2ccc(Cl)cc2)c1N 46438797 UDXCIKKYJBDXFF-UHFFFAOYSA-N 276.683 1.710 30 40 CDEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 104692753 COUCXFBEIPTJJT-BSQNMXGOSA-N 296.326 1.836 30 40 CDEB C=CCNC(=S)c1c(N)c(C#N)c2ccccn12 28616647 GXYDKSUTLMOPAS-UHFFFAOYSA-N 256.334 1.844 30 40 CDEB CCOc1ccc(/C=N/Nc2nc(=O)cn[nH]2)cc1OC 3945075 FBTLCVONJXFAIY-VGOFMYFVSA-N 289.295 1.018 30 40 CDEB C=CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12 4093884 LITNVHYIBKOKHS-UHFFFAOYSA-N 265.185 1.637 30 40 CDEB C=C[C@@H](C)NC(=O)N[C@@H]1CCCN(c2cccnc2)C1=O 96010054 RIYYZSGUOYIAFH-DGCLKSJQSA-N 288.351 1.451 30 40 CDEB N#Cc1ccc(CN2CCCC[C@H]2C(N)=O)c(F)c1 95946864 GMBOTDBEFOMQIU-ZDUSSCGKSA-N 261.300 1.537 30 40 CDEB CC(C)(O)C#Cc1cc(Br)cnc1N 85577593 ZJDLSBLSLLRJJW-UHFFFAOYSA-N 255.115 1.549 30 40 CDEB CNC(=NC[C@H](C)c1nc(-c2ccccc2)no1)NC 89584582 XHDIQVDKEJTDHJ-JTQLQIEISA-N 273.340 1.635 30 40 CDEB CCOC(=O)[C@H]1CCCN(c2ncc(C#N)cn2)C1 96511731 UNZDSWXOOPILBC-NSHDSACASA-N 260.297 1.128 30 40 CDEB C=CCN1CCC[C@]12CCCN(S(C)(=O)=O)C2 96214852 WYMVJMBCRCLACF-GFCCVEGCSA-N 258.387 1.062 30 40 CDEB C=CCSCCNC(=O)[C@@H]1CCCCN1C(C)=O 96500512 LQHSLVIARFRCDE-LBPRGKRZSA-N 270.398 1.423 30 40 CDEB C=CCNC(=O)Cc1csc(NC(=O)C2CC2)n1 16890292 CAPPAHUERFMJIH-UHFFFAOYSA-N 265.338 1.336 30 40 CDEB C[C@H]1C[C@@H](NN(C)C)C(C#N)(C#N)[C@H](C)C1(C#N)C#N 19169245 HNRKSQOOEKHDGT-QJPTWQEYSA-N 270.340 1.164 30 40 CDEB N#Cc1cccnc1N1CC[C@H](COc2cnccn2)C1 2298184027 SLFDBBHTMYURGX-LBPRGKRZSA-N 281.319 1.649 30 40 CDEB N#Cc1c(S)nc(N2CCOCC2)c2c1CCCC2 226336 CFMGOXXYRTUXRV-UHFFFAOYSA-N 275.377 1.957 30 40 CDEB C=CCNC(=S)N/N=c1/c(=O)c2cccc3cccc1c32 102245301 ORWYNFHPYKYZAK-NBVRZTHBSA-N 295.367 1.695 30 40 CDEB C[C@H]1CN/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)N1 103815312 QOSJJEOQEFBITG-OITNDJBGSA-N 264.712 1.515 30 40 CDEB COc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1 103502568 RGLZJNWNKBKVSS-CYBMUJFWSA-N 272.304 1.640 30 40 CDEB CN(C)c1nc(Nc2ccc(F)cc2F)c(C#N)c(=O)o1 100324334 DNUAKWITMULDJR-UHFFFAOYSA-N 292.245 1.994 30 40 CDEB CO[C@H]1O[C@@H](COC(=O)Nc2ccccc2)[C@@H]2O[C@@H]12 104051697 MIDAGJZJHIDIGW-YFKTTZPYSA-N 265.265 1.374 30 40 CDEB NC(=S)N/N=C/c1ccc(N2CCCCC2)cc1 1093615 FIEUOFRLARKBCW-XNTDXEJSSA-N 262.382 1.844 30 40 CDEB Cc1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 14204282 TTXZBXSWWFTMTQ-UHFFFAOYSA-N 271.276 1.056 30 40 CDEB N#Cc1cccc(Cn2nnn(-c3ccccc3)c2=O)c1 14246738 AECAYOKAMMESMY-UHFFFAOYSA-N 277.287 1.349 30 40 CDEB CN(CC(=O)N[C@](C)(C#N)C1CC1)Cc1ccco1 7018426 ITSCVBFDJDBNBB-CQSZACIVSA-N 261.325 1.520 30 40 CDEB N#CCOC(=O)C1CCN(C(=O)c2cccs2)CC1 7593994 YKFQFIDJNGFRMY-UHFFFAOYSA-N 278.333 1.667 30 40 CDEB C=CCN1C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C1=O 409147948 WZRKXDCVNSUKOI-DHZHZOJOSA-N 273.248 1.674 30 40 CDEB C/N=C1/S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C 408976236 PWRKYUKHHLZMKT-MVKBROMJSA-N 276.317 1.947 30 40 CDEB CC/N=C(/NCC)NC[C@H]1COc2ccccc2O1 58159598 HBLJFRXWNKVBFV-NSHDSACASA-N 263.341 1.401 30 40 CDEB N#Cc1cc2c(I)n[nH]c2cn1 89157544 YVOAGDJCUQUGMF-UHFFFAOYSA-N 270.033 1.434 30 40 CDEB C=CCO[C@@H]1C[C@@H]2CN(Cc3nccs3)CCN2C1 96054972 PXTUZUPJWZYRDH-CHWSQXEVSA-N 279.409 1.604 30 40 CDEB CCOc1ccc(C/N=C(/N)N2CCOCC2)cc1F 252493112 MZLPHNMVFOGHTA-UHFFFAOYSA-N 281.331 1.371 30 40 CDEB CC1(C)OB(c2c(F)ccc(CO)c2F)OC1(C)C 642814457 JFYITBYUPBBNNN-UHFFFAOYSA-N 270.084 1.756 30 40 CDEB C=CCCC(=O)N1CCC(Oc2cnccn2)CC1 90677887 XIEFZEILXIIVBJ-UHFFFAOYSA-N 261.325 1.813 30 40 CDEB N#Cc1ccccc1NC(=O)Cn1nnc2ccccc21 5109823 HUFJFQCPEVFXHZ-UHFFFAOYSA-N 277.287 1.942 30 40 CDEB CC1(C)[C@H]2CC[C@]1(C)/C(=N\n1c(O)n[nH]c1=O)C2 4293650 MYCBONMUZGRJKP-NCBZUEROSA-N 250.302 1.327 30 40 CDEB C[C@H]1O[C@@]23CCCC[C@H]2[C@](C#N)(C(=N)O3)C1(C#N)C#N 39206193 RASWCAKLSZMKOI-RDBQEKCUSA-N 270.292 1.843 30 40 CDEB NC(/N=C(\S)Nc1ccc(Cl)cc1)=N\[N+](=O)[O-] 20246867 RGNQRJOCGKIULI-UHFFFAOYSA-N 273.705 1.544 30 40 CDEB O=C(NCC#Cc1ccccc1)N[C@@H]1CCN2CCCC[C@H]12 45431893 SRRWEBVWOMVQPP-IAGOWNOFSA-N 297.402 1.964 30 40 CDEB CCCCCCCCN/C(N)=N/CCS(C)(=O)=O 100841267 VIKLNZNJCYBBHW-UHFFFAOYSA-N 277.434 1.296 30 40 CDEB CCO[C@@H]1CC[C@H](C(=O)CC)C(C#N)(C#N)C1(C#N)C#N 1575261 VFTSBKNGFICROJ-DGCLKSJQSA-N 284.319 1.848 30 40 CDEB CC[N+](CC)=C1S[C@@H]2CS(=O)(=O)C[C@@]2(C)S1 2209404 ITVURUJOXQPFSE-PSASIEDQSA-N 280.460 1.430 30 40 CDEB C#CCNC(=O)[C@@H](C)Nc1ccc2c(c1)CCC(=O)N2 27020746 XGBVDNCMQPRERF-SNVBAGLBSA-N 271.320 1.121 30 40 CDEB COCC/N=C(/N)NC[C@@H](c1ccco1)N1CCCCC1 58159587 ULLNOIJJMAECCZ-ZDUSSCGKSA-N 294.399 1.357 30 40 CDEB N#Cc1cnn(C(=O)c2ccc(OC(F)(F)F)cc2)c1N 58406503 MPYLEJJVLMEFPQ-UHFFFAOYSA-N 296.208 1.924 30 40 CDEB N#CCCNC(=O)CSC[C@H](O)c1ccccc1 49302603 ZNUOORXYKARLNX-LBPRGKRZSA-N 264.350 1.483 30 40 CDEB CCOc1ccccc1/C=N/Nc1cc[nH]c(=O)n1 4981273 TTYPZJBPTAVZEB-OQLLNIDSSA-N 258.281 1.615 30 40 CDEB COC(=O)[C@]1(C)CCN(C(=O)C#Cc2ccccc2)C1 89919413 GCPVIEGXZIUYRA-MRXNPFEDSA-N 271.316 1.450 30 40 CDEB C[C@H](C(=O)N[C@@H](C#N)[C@@H]1CCOC1)N1CCCCCC1 73267601 IGGOLRVNHKYKKW-MCIONIFRSA-N 279.384 1.296 30 40 CDEB C#CCN1CCC(C(=O)N2C[C@H]3CCCC[C@@H]3C2)CC1 89261679 DHQYOOMRNULKGL-HZPDHXFCSA-N 274.408 1.980 30 40 CDEB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)/N=C1/NCCS1 36724907 WVZHEHAPOQPWJZ-KWQFWETISA-N 278.333 1.434 30 40 CDEB C=C(C)[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccc(F)c(F)c1 186042952 RVMCIDQNYFWCFK-JSGCOSHPSA-N 294.301 1.977 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)C#N)cc1 218437940 QQFSZSFNKUUEIF-HZSPNIEDSA-N 278.377 1.371 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)C=O 225635792 IAEBYKKIMNFTHD-HZSPNIEDSA-N 293.344 1.305 30 40 CDEB C[C@@H](O)[C@@H]1CCN(C(=O)NCc2cccc(C#N)c2)C1 97372683 PNMOPFRNWWYFOA-BXUZGUMPSA-N 273.336 1.471 30 40 CDEB C=C(Br)CN(C)C1CCS(=O)(=O)CC1 95432215 HFXQSEZCSNQFPE-UHFFFAOYSA-N 282.203 1.404 30 40 CDEB COCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1cccc(C#N)c1 96183843 HUCQACMMHHJORJ-CVEARBPZSA-N 299.374 1.380 30 40 CDEB CN1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O 200459254 SQEOPRRAMPXMMO-UHFFFAOYSA-N 273.141 1.571 30 40 CDEB in-vitro COc1ccc(C#N)cc1Cn1cc(F)ccc1=O 190737093 QYGCMVQVZPZJHE-UHFFFAOYSA-N 258.252 1.916 30 40 CDEB C#CC(C)(C)NC(=O)N[C@H](O)C(Cl)(Cl)Cl 3161761 IHDKXSXSQMVNJR-RXMQYKEDSA-N 273.547 1.386 30 40 CDEB CCNC(=S)N/N=C/c1cc(OC)c2c(c1)OCO2 6154274 MIYHXLZBAMKKML-MKMNVTDBSA-N 281.337 1.242 30 40 CDEB CN(Cc1cccc(C#N)c1)C(=O)C1CCOCC1 25102376 LSCRJOWTISPEIG-UHFFFAOYSA-N 258.321 1.943 30 40 CDEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)CCc1cncnc1 1565548360 CAYQNBHCHBUDPS-LSDHHAIUSA-N 286.379 1.270 30 40 CDEB N#Cc1cccc(C(=O)N2CCN(C[C@@H]3CCOC3)CC2)c1 96454787 BWWOSSBYDBEIKF-HNNXBMFYSA-N 299.374 1.353 30 40 CDEB COc1ccc(CCN2C[C@H](C#N)CC2=O)cc1OC 11894035 DHMNZYBLJXDOQP-LBPRGKRZSA-N 274.320 1.618 30 40 CDEB N#Cc1ccc(C(=O)NCCc2ccccn2)cc1 8643048 ILHRYBOIXCWJTA-UHFFFAOYSA-N 251.289 1.926 30 40 CDEB Cn1c(=O)c(C#N)c(N)c2c3c(sc21)COC(C)(C)C3 28286660 UGLFSQWAIIAOSI-UHFFFAOYSA-N 289.360 1.905 30 40 CDEB CCC/C(=N\OCC)[C@@H]1C(=O)CC[C@@H](C(=O)OC)C1=O 103542069 UJBBPEOBBWTTJS-HFOYQATNSA-N 283.324 1.516 30 40 CDEB Cc1cccc(OCC/C(O)=N/S(C)(=O)=O)c1C 48486698 JUYNJMXVEQKRHY-UHFFFAOYSA-N 271.338 1.988 30 40 CDEB N#Cc1cc(S(=O)(=O)c2ccccc2)c(N)nc1O 4002832 DEJOZQLLNRVNSV-UHFFFAOYSA-N 275.289 1.074 30 40 CDEB aggregator N#CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)CCCC1 97039450 NLWRPDSWIOGTQA-ZJUUUORDSA-N 250.298 1.440 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O 409134903 ORBLAWYVJFIBAX-RMKNXTFCSA-N 289.247 1.379 30 40 CDEB CCOC(=O)[C@H]1CCCN(c2ccc(N)cc2C#N)C1 408712776 PYEXVQIAOFEBOB-NSHDSACASA-N 273.336 1.920 30 40 CDEB N#Cc1ccc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 30840439 LXTQMGBYAFHPFA-WAYWQWQTSA-N 284.231 1.013 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C#N)C(=O)O 218349445 BKGSAIRBVMOVCZ-YRGRVCCFSA-N 293.344 1.490 30 40 CDEB Cc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@@H]1C 225858822 JAKJKMFZEOGNIG-JTQLQIEISA-N 260.341 1.651 30 40 CDEB CN1CCC[C@H]1CNc1ccc([N+](=O)[O-])cc1C#N 49100014 KQLRGGXFBAAEGU-LBPRGKRZSA-N 260.297 1.973 30 40 CDEB Cc1nnc(SCC(=O)NCC2CC2)c(C#N)c1C 96500552 WRNAMNYLWIIIGD-UHFFFAOYSA-N 276.365 1.583 30 40 CDEB Cc1cc(C(=O)CCC(=O)NCC#N)c(C)s1 69456205 HYGZWGWYYACTTL-UHFFFAOYSA-N 250.323 1.968 30 40 CDEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@H](CCO)C(C)C 95433251 HTHXOFPMQXUEOG-CYBMUJFWSA-N 296.392 1.552 30 40 CDEB C=CCN(C(=O)c1ccccc1)[C@H]1CCS(=O)(=O)C1 5059333 HEQPSZMLKOQXJZ-ZDUSSCGKSA-N 279.361 1.502 30 40 CDEB Cc1nn(C)c(C)c1NC(=O)COc1ccccc1C#N 6553146 BPSNBHVGGMRWRL-UHFFFAOYSA-N 284.319 1.926 30 40 CDEB N#Cc1ccc(N2CCN(c3ccncn3)CC2)nc1 1888843368 FVPAPGYXWIPKHB-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB C=C(C[C@@H]1C[C@H](C)C(=O)O1)C(=O)C[C@H]1COC(=O)C1=C 2332243324 FJGPZLIEQBFBHO-ZMLRMANQSA-N 278.304 1.573 30 40 CDEB C=C(Br)CN1CCN([C@H](CC)CO)CC1 75960762 MIPMQXQSTKFTPE-LLVKDONJSA-N 277.206 1.284 30 40 CDEB CCOc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 21914560 RJWXHPSYFNBLRK-UHFFFAOYSA-N 256.265 1.431 30 40 CDEB Cc1ccc(-n2nc(C#N)c(N3CCOCC3)n2)cc1 33428924 XAOWICMVYYDGSI-UHFFFAOYSA-N 269.308 1.284 30 40 CDEB C=CCOC[C@H](O)CN1CCN(c2ccccc2F)CC1 23115521 SWOQJDZYUMCWCY-CQSZACIVSA-N 294.370 1.511 30 40 CDEB N#Cc1cccnc1N1CCC(c2ccnn2CCO)CC1 58292619 FFBSUJGMRICPAU-UHFFFAOYSA-N 297.362 1.526 30 40 CDEB N#CCCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 12764916 TUMXOQFXXPBJNO-UHFFFAOYSA-N 283.266 1.635 30 40 CDEB CCn1cccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409407647 NHEUQIFHRPMOPD-AUZPSNTRSA-N 283.331 1.649 30 40 CDEB COC(=O)CNC(=O)c1c(C)oc(-n2cccc2)c1C#N 8884296 ISJCBUNBQHDRCO-UHFFFAOYSA-N 287.275 1.153 30 40 CDEB COc1ccccc1-n1c(O)cc(C)c(C#N)c1=O 6189177 BTUSKDFTFWKERT-UHFFFAOYSA-N 256.261 1.732 30 40 CDEB C[C@@H](C(=O)Nc1ccccc1C#N)N1C[C@@H](C)O[C@H](C)C1 19846746 SHXIXZIRYXBWLV-UPJWGTAASA-N 287.363 1.994 30 40 CDEB C[C@H](C#N)CNS(=O)(=O)Cc1ccccc1F 96451069 FNUADPWCQLKACB-SECBINFHSA-N 256.302 1.405 30 40 CDEB CC1=CC(=O)/C(=C\c2c(O)cc(C)oc2=O)C(=O)O1 5730245 QHLWRNKASNGIQQ-WEVVVXLNSA-N 262.217 1.067 30 40 CDEB biogenic C[C@H]1CN(C)CCN1[C@@H](C)C(=O)NC1(C#N)CCCCC1 89938880 IMCIVMADZDJVGQ-KBPBESRZSA-N 292.427 1.353 30 40 CDEB CNS(=O)(=O)Cc1ccc2[nH]cc(CC#N)c2c1 22009120 HYBOCMIZDNGJEY-UHFFFAOYSA-N 263.322 1.283 30 40 CDEB CC1=C(c2ccccc2)OS(=O)(=O)C[C@@H]1N(C)C 31769465 GWTIZKMKCVCGOF-LBPRGKRZSA-N 267.350 1.708 30 40 CDEB CC/N=C(\NCC)NCC[C@](C)(O)c1ccccc1 186025346 BLUORDMMBAGQLS-HNNXBMFYSA-N 263.385 1.859 30 40 CDEB C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(C)=O 222971232 FMXBMOZFFJYJOL-LBPRGKRZSA-N 290.363 1.734 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)C#N 242437326 BZERMNYEBIPVMC-GMTAPVOTSA-N 270.741 1.071 30 40 CDEB C=C(Cl)CN1CCC[C@@H](C(=O)NCC2CC2)C1 47981199 YBDGUENQEJNMKZ-GFCCVEGCSA-N 256.777 1.977 30 40 CDEB C=C(Cl)CN(C)[C@@H]1CCC[C@@H]1S(C)(=O)=O 96483376 FFSMKHLQHIVSPN-ZJUUUORDSA-N 251.779 1.636 30 40 CDEB C=CC[C@H](CO)C[C@H]1O[C@@H](OC)[C@H]2OC(C)(C)O[C@H]21 1542033327 IDSKIWFKOTVZQP-FPYNETTCSA-N 272.341 1.453 30 40 CDEB Brc1ccc(/C=N/c2nn[nH]n2)cc1 6505934 ZFVUGJARPRHUID-BJMVGYQFSA-N 252.075 1.713 30 40 CDEB CSc1ncc(C#N)c(N2CC(Cn3ccnc3)C2)n1 1889090376 WKJYBJKGHUJLPU-UHFFFAOYSA-N 286.364 1.403 30 40 CDEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1ccccc1 4126292 ABPUOIXKDMBDKW-RRFJBIMHSA-O 292.318 1.095 30 40 CDEB CC(C)CC1=C(N(C)C)C(=O)C=C(N(C)C)C1=O 1654164 NPPHIPUKHKJBQH-UHFFFAOYSA-N 250.342 1.446 30 40 CDEB COc1ccc(NC(=O)c2ccc(C#N)cc2)c[n+]1[O-] 3051061 FTQWEIMOFLDDNU-UHFFFAOYSA-N 269.260 1.453 30 40 CDEB C/C(=N\NC(=S)N1CCOCC1)c1ccccn1 34827121 FIGPFUPBRRMVLZ-GXDHUFHOSA-N 264.354 1.012 30 40 CDEB Cc1cnc(C(=O)OCC(=O)Nc2cccc(C#N)c2)cn1 3216334 YGHFWTWJMAKDFV-UHFFFAOYSA-N 296.286 1.452 30 40 CDEB COc1ccc(-n2ccc(C(=O)N(C)CCC#N)n2)cc1 58191670 VTOYQACKOSEZAA-UHFFFAOYSA-N 284.319 1.867 30 40 CDEB CC(C)(C)c1nn2cnnc2n(/N=C/c2ccccc2)c1=O 2581690 MAMKTMSXVWCTJR-RQZCQDPDSA-N 296.334 1.466 30 40 CDEB N#Cc1ccc(NC(=O)COC(=O)c2ccncc2)cc1 3406096 PSWNZYKVCQTFPK-UHFFFAOYSA-N 281.271 1.749 30 40 CDEB C=C(C)CSCC(=O)N1CCC[C@@H](NC(C)=O)C1 95418070 FFQWGKRHNPVVTL-GFCCVEGCSA-N 270.398 1.423 30 40 CDEB CNC(=O)C1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 12990045 OSGNVYCMDUTFDJ-UHFFFAOYSA-N 286.335 1.548 30 40 CDEB C=CCN[C@@H](N)SCCCCS[C@H](N)NCC=C 19324052 PNURLCSKFYRWSU-VXGBXAGGSA-N 290.502 1.269 30 40 CDEB Cc1nn(CC#N)c(=O)n1-c1c(F)cccc1F 4089163 BJNPGYXHVHAATM-UHFFFAOYSA-N 250.208 1.144 30 40 CDEB COc1ccccc1C(=O)O/N=C(\N)c1ccccn1 4171316 UOFDUGZZJBYOJI-UHFFFAOYSA-N 271.276 1.568 30 40 CDEB Cc1nc(SCC(N)=O)c(C#N)c2c1CCCC2 5336634 YXPUDGUEQQCFRH-UHFFFAOYSA-N 261.350 1.718 30 40 CDEB Cc1ccc(/C(N)=N/OC(=O)c2ccc(F)cc2)n1C 4602405 DTFJLRSLMLADBK-UHFFFAOYSA-N 275.283 1.950 30 40 CDEB CCCCN(C)C(=O)CSc1nccnc1C#N 97142322 MBRFQQVFFFDCLH-UHFFFAOYSA-N 264.354 1.699 30 40 CDEB C=CC/N=C(\NC[C@@H]1CC=CCC1)N1CCC(O)CC1 73902773 WYJZLWAASGKQMF-CQSZACIVSA-N 277.412 1.931 30 40 CDEB C=CCOc1ccc(CN=c2ncnc3[nH][nH]cc2-3)cc1 505750645 MAZHALOXRRYWCU-UHFFFAOYSA-N 281.319 1.903 30 40 CDEB C=C1C(=O)O[C@@H]2CC(=C)[C@H](O)CC/C(C)=C/[C@H](O)[C@H]12 35781049 KNEQPJSDSYNUHP-NUZREZRTSA-N 264.321 1.492 30 40 CDEB biogenic,in-vitro Cc1cc(=O)[nH]c(N/N=C\c2ccccc2[N+](=O)[O-])n1 31667455 XAAXCKMMGKZWHA-QPEQYQDCSA-N 273.252 1.433 30 40 CDEB CC[C@H](CC#N)NC(=O)Nc1ccc(-n2cnnn2)cc1 97163231 CHMWZCGLRPYIPQ-SNVBAGLBSA-N 285.311 1.476 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)[C@H](O)C(=C)[C@@H]3C[C@@H]12 5341448 IHJJQRWGZDGKAE-YTTQYIQMSA-N 264.321 1.182 30 40 CDEB N#Cc1cccc(CN2CCO[C@H](C(=O)NC3CC3)C2)c1 1889091546 YAMYVEGWPDXRGO-HNNXBMFYSA-N 285.347 1.038 30 40 CDEB C#CCn1ccn(-c2ccc(C)cc2C)c(=O)c1=O 2087046243 DAESZAVDCITXDD-UHFFFAOYSA-N 254.289 1.249 30 40 CDEB C=CCN(CC=C)C(=O)COc1ccccc1C(N)=O 4550268 KSLALEQCBUPQIR-UHFFFAOYSA-N 274.320 1.365 30 40 CDEB C[C@H](Oc1ccccc1C#N)C(=O)N1C[C@@H](C)OC[C@@H]1C 106822186 RTUHTTMHLPKQQS-XQQFMLRXSA-N 288.347 1.961 30 40 CDEB COC(=O)c1c(C)[nH]c(C(=O)OCCCC#N)c1C 10028146 MWFPMONDNQYNCV-UHFFFAOYSA-N 264.281 1.879 30 40 CDEB Cc1nn(CC(=O)N(C(C)C)C(C)C)c(=O)c(C#N)c1C 7384509 XGROHZRWWTWLGD-UHFFFAOYSA-N 290.367 1.377 30 40 CDEB C[C@H]1Oc2c(cccc2C(=O)NC2(C#N)CCC2)NC1=O 69818027 IAWQDZGQGJZIKR-SECBINFHSA-N 285.303 1.582 30 40 CDEB C=C(C)CN(C)C(=O)c1ccc(OC)c(-n2cnnn2)c1 97081494 BHGBHOHQNBSFTK-UHFFFAOYSA-N 287.323 1.319 30 40 CDEB C=CCCC(=O)N1CCC[C@H](C2(C)OCCO2)C1 97107339 NUJGWDVIVWMZDE-LBPRGKRZSA-N 253.342 1.954 30 40 CDEB C#CC[C@@H](CC)NC(=O)c1ccccc1Cn1cncn1 95962648 BWWXPGNIRKWNKB-CQSZACIVSA-N 282.347 1.858 30 40 CDEB N#C[C@H](C(=O)Nc1cccnc1)c1ccc(F)cn1 89794052 NEURKFPHCZQADW-NSHDSACASA-N 256.240 1.862 30 40 CDEB COC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1 218394387 DTFSJTGCNVNYAY-RWMBFGLXSA-N 283.324 1.492 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)CO)cc1 225653056 GYBJZYMZHPDJAM-KFWWJZLASA-N 293.388 1.652 30 40 CDEB N#CCN1CCC[C@]2(C[C@@H](Oc3cccnc3)CO2)C1 96073646 FWDOELACOYYOFV-CABCVRRESA-N 273.336 1.607 30 40 CDEB O=C1N/C(=N/CCO)S/C1=C\c1ccccc1F 585659033 DCMFIQUJWXMSBL-YFHOEESVSA-N 266.297 1.378 30 40 CDEB Cc1cc(OCC(=O)Nc2cccc(C#N)c2)no1 13018259 HKYQLHPMWPXNQK-UHFFFAOYSA-N 257.249 1.872 30 40 CDEB CCNC(=O)[C@H](C)NC(=O)/C=C/c1cccc(C#N)c1 40516142 RCRTWXGGHVTYEH-AEZGRPFRSA-N 271.320 1.212 30 40 CDEB N#Cc1nc(-c2ccccc2)oc1N1CCNCC1 40165744 HEPQVQCQBRFJEP-UHFFFAOYSA-N 254.293 1.623 30 40 CDEB N#CC1(C#N)OC(C#N)(C#N)[C@H]2c3ccccc3O[C@@H]21 480902 KKUHYIFZNQFYDO-RYUDHWBXSA-N 262.228 1.133 30 40 CDEB N#CCN1CCC(CNc2ncccc2[N+](=O)[O-])CC1 79096166 SVIPGJJNIIZCPN-UHFFFAOYSA-N 275.312 1.637 30 40 CDEB N#Cc1ccccc1OCC(=O)NCC(F)(F)F 3443770 WTMOFASUSJAUTQ-UHFFFAOYSA-N 258.199 1.616 30 40 CDEB N#Cc1ccccc1COC(=O)c1nccnc1N 14060248 QCIGRPJYPFMZNG-UHFFFAOYSA-N 254.249 1.287 30 40 CDEB CC(C)Oc1cccc(C(=O)Nc2nn(C)cc2C#N)n1 95438228 CKQAXOHDXRTHAM-UHFFFAOYSA-N 285.307 1.726 30 40 CDEB C/C(=N\Nc1nc(=O)c(C)n[nH]1)c1cccc([N+](=O)[O-])c1 7738195 YPRUOBICLOWAPP-VGOFMYFVSA-N 288.267 1.218 30 40 CDEB Cc1nc(C)n([C@H]2CCCN(C(=O)C(C)(C)C#N)C2)n1 72235475 RHXBOZAPYXWYFL-LBPRGKRZSA-N 275.356 1.608 30 40 CDEB CCS(=O)(=O)NCCNc1cc(Cl)ccc1C#N 72290369 ZBEINYQXUJBNRZ-UHFFFAOYSA-N 287.772 1.563 30 40 CDEB C[C@H](C[S@@](C)=O)N(C)Cc1cc(F)ccc1C#N 97161742 MEFNTDLELFITDU-MGNBDDOMSA-N 268.357 1.896 30 40 CDEB COc1ccc(Cl)c(S(=O)(=O)N(C)CC#N)c1 97114277 GZLVWUYZSYGTMP-UHFFFAOYSA-N 274.729 1.493 30 40 CDEB Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(C#N)CO)cc1 217985150 AWFQMBMWJGCKIG-NWDGAFQWSA-N 251.307 1.043 30 40 CDEB N#CCn1c(-c2ccc(C#N)cc2)nc(C#N)c1C#N 72284476 OAMIMEALBFOHIE-UHFFFAOYSA-N 258.244 1.689 30 40 CDEB N#CC1(NS(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1 96501010 VHLYMIKIHWFLBQ-UHFFFAOYSA-N 291.254 1.435 30 40 CDEB N/C(=N\CCCN1CCCC1)N1CCCCCC1 97228064 MXZCEVDQTRQLDF-UHFFFAOYSA-N 252.406 1.663 30 40 CDEB C/C(CC(=O)Nc1ccc(C)c(C)c1)=N\NC(N)=S 16957730 JORBFIDVPZEENW-MHWRWJLKSA-N 278.381 1.841 30 40 CDEB Cc1nc(N=C(N)N)nc2ccc3ccccc3c12 19864878 RGFKZORXYSZRTQ-UHFFFAOYSA-N 251.293 1.996 30 40 CDEB CCCCNC(=O)C[C@H]1S/C(=N\CC)N(CC)C1=O 100622756 MVXUPXZUORBHGL-YAWLZAOSSA-N 285.413 1.633 30 40 CDEB Cc1ccoc1C(=O)[C@@H](C#N)C(=O)CCc1cnn(C)c1 100830722 AXYWVCMITWFUON-LBPRGKRZSA-N 285.303 1.846 30 40 CDEB CCOC(=O)NC(=O)/C(C#N)=N\Nc1cccc(OC)c1 12860026 FXHSFULFXBFMJI-BOPFTXTBSA-N 290.279 1.259 30 40 CDEB N#CCc1ccc(NC(=O)c2ccc(O)nn2)cc1 61058805 OEBFUFVWJKHPTA-UHFFFAOYSA-N 254.249 1.501 30 40 CDEB C=CCC[C@H](O)CN1CCC[C@H](N2CCCC2=O)C1 96473616 UPPNLRLUBSZXQM-KBPBESRZSA-N 266.385 1.400 30 40 CDEB C/N=C(/NCCOC)NCCc1ccc(Cl)cc1 69514474 JBZRVCDIVDEKGJ-UHFFFAOYSA-N 269.776 1.694 30 40 CDEB Cc1nn(C)cc1/C=N/n1c(S)nnc1C(F)F 8548536 DVCBVAJGLLXOCY-KGVSQERTSA-N 272.284 1.429 30 40 CDEB CCOCCN1CCN(C[C@H](C#N)CCC#N)C[C@@H]1C 69740201 LHCPQBPFRIVWNZ-GJZGRUSLSA-N 278.400 1.473 30 40 CDEB CN1CC[C@H](O/N=C(/N)c2cccc(Cl)c2)C1=O 75140138 JAEQGUCVARKRKH-JTQLQIEISA-N 267.716 1.208 30 40 CDEB C=CCN/C(N)=N/Cc1cccnc1N1CCCCC1 75126476 YWOJJHVWVUQXBF-UHFFFAOYSA-N 273.384 1.662 30 40 CDEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O 32138801 FJEUWOQZWLATLC-RNJOBUHISA-N 266.256 1.001 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)COC 225656876 SMXICOHQYLQYDV-MGPQQGTHSA-N 297.351 1.883 30 40 CDEB N/C(=N/CCCc1ccc(Cl)cc1)N1CCOCC1 225547829 ZIUHLUOCPVVCCR-UHFFFAOYSA-N 281.787 1.920 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)CO 225655117 JAZLKHTXAGDMCJ-FRRDWIJNSA-N 283.324 1.228 30 40 CDEB C[C@H](C/N=C(/N)N1CCOCC1)COCc1ccccc1 95948348 IADGMHMTYXVJFM-CQSZACIVSA-N 291.395 1.486 30 40 CDEB C=CCOc1ccc(/C=N/Nc2nnn[nH]2)cc1OC 16196210 VMPWRPHJCVOHDD-MDWZMJQESA-N 274.284 1.219 30 40 CDEB CCOC(=O)N1CCC(Nc2ncccc2C#N)CC1 19517793 IQBSTWYYRWLJSH-UHFFFAOYSA-N 274.324 1.986 30 40 CDEB C=C1C(=O)O[C@H]2C=C(C)C[C@@H](O)C=C(C)C[C@H](O)[C@H]12 2060999770 FGJATCOCAOQTBA-XUXIUFHCSA-N 264.321 1.492 30 40 CDEB C=CCN[C@H](CC(=O)Nc1cccc(F)c1)C(=O)O 5258701 WWSIZINZLSEELU-LLVKDONJSA-N 266.272 1.383 30 40 CDEB C[C@H]1C[C@H]1C(=O)NCCC(=O)NCC#Cc1ccccc1 40088922 YYSPPNONFLFQSO-DZGCQCFKSA-N 284.359 1.317 30 40 CDEB CC[C@H](C#N)C(=O)N[C@H](C(=O)OC)c1ccccc1 50512630 PMWZUKNDQCFLLZ-PWSUYJOCSA-N 260.293 1.567 30 40 CDEB COc1ccc2nc(N3CCNCC3)c(C#N)cc2c1 20271154 QYNOAFJJKICLPC-UHFFFAOYSA-N 268.320 1.525 30 40 CDEB in-vitro Cc1[nH]c2c(C#N)cnn2c(=O)c1Cc1ccccc1 100630210 VSEQTNOLAMUNBP-UHFFFAOYSA-N 264.288 1.794 30 40 CDEB CC(C)(C)NS(=O)(=O)c1ccc(F)c(C#N)c1 78210696 NJCMKVQJMGRUTH-UHFFFAOYSA-N 256.302 1.774 30 40 CDEB in-vitro C[C@@H](SC1=CC(=O)c2c(O)ccc(O)c2C1=O)C(=O)O 6442681 NKCCLIOPANGWKR-RXMQYKEDSA-N 294.284 1.567 30 40 CDEB C=CCNC(=O)CCc1nc(-c2ccccc2)no1 8074812 DFIAWPWNKKIGSV-UHFFFAOYSA-N 257.293 1.971 30 40 CDEB CCCCCCCCOC[C@H](O)CN(CCO)CCO 100313750 JORAAGBFBOAQTI-OAHLLOKOSA-N 291.432 1.011 30 40 CDEB C#CCNC(=O)[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C 84737849 CRKOWEDLTCVNKX-RYUDHWBXSA-N 280.368 1.819 30 40 CDEB C=CCn1nnc(NC(=O)COc2ccc(CC)cc2)n1 10148939 PRCORWGOSSHLBH-UHFFFAOYSA-N 287.323 1.439 30 40 CDEB C=CCNC(=O)Nc1ccc(N2CCOCC2)nc1 48488044 YNZKEJJQAQLNLW-UHFFFAOYSA-N 262.313 1.226 30 40 CDEB C#CCOCCC(=O)NCc1ccc(OC)cc1C 96484906 MBCZLXWSCRXJNM-UHFFFAOYSA-N 261.321 1.660 30 40 CDEB CC(C)(O)CN1CCN(C(=O)c2sccc2C#N)CC1 70016334 BIWXXMZSSLAQHM-UHFFFAOYSA-N 293.392 1.148 30 40 CDEB CC(=O)N1CCC[C@H]1[C@H]1CCCN1c1ncccc1C#N 71880201 XQYIHOVQVKESPM-LSDHHAIUSA-N 284.363 1.933 30 40 CDEB ON=Cc1cc(Br)c(N2CCOCC2)o1 408849072 YACGLRAYEXKVAL-UHFFFAOYSA-N 275.102 1.687 30 40 CDEB C/N=C(/N)N1CC[C@H]2[C@@H](CCCN2Cc2ccccc2)C1 195546261 GYEFNYZBPWBODD-HOTGVXAUSA-N 286.423 1.917 30 40 CDEB C=C1CC[C@H](O)[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12 257612192 WSGUEAHXLYQKIH-DZGBDDFRSA-N 264.321 1.676 30 40 CDEB biogenic,in-vitro C/N=C(\NC)NCCc1ccc(OC)cc1OC 69418594 YKLBEMKUTNOSNU-UHFFFAOYSA-N 251.330 1.041 30 40 CDEB CCOC(=O)C(=CNc1ccc(C#N)cc1)C(=O)OCC 100121051 WTJNGNCFEMMCMG-UHFFFAOYSA-N 288.303 1.980 30 40 CDEB CCOc1ccc(/C=N/NC2=NC(=O)CS2)cc1OC 206463 ODKSKNICZVXRSQ-VGOFMYFVSA-N 293.348 1.647 30 40 CDEB COc1cccc(/C=C2\S/C(=N/C(C)=O)NC2=O)c1 18255064 QOSSRAOPANFSPK-XFFZJAGNSA-N 276.317 1.802 30 40 CDEB N/C(=N/c1ncccn1)NCCc1c[nH]c2ccccc12 20102293 RWEYERKZCOOCCP-UHFFFAOYSA-N 280.335 1.736 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1ncn[nH]1 22113091 NRYQMLFUQOZGLU-KCJUWKMLSA-N 267.358 1.340 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1ncn[nH]1 22113099 NRYQMLFUQOZGLU-KWQFWETISA-N 267.358 1.340 30 40 CDEB CCOc1ccc([C@H]2NC(=O)C(O)=C2C(C)=O)cc1 4453236 RVNAZHNYNRTUJB-GFCCVEGCSA-N 261.277 1.657 30 40 CDEB C[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccccc1C#N 3219548 CDSJLNQNFUEZRM-MWLCHTKSSA-N 258.277 1.696 30 40 CDEB O=C1C=CC=C/C1=C/NCCN/C=C1\C=CC=CC1=O 100003734 RQHVNNWVDLRULK-HEEUSZRZSA-N 268.316 1.324 30 40 CDEB COc1ccc(/C(C)=N/N=C2NCCN2)cc1Cl 49575587 TZTRHSZNUQZGAF-LZYBPNLTSA-N 266.732 1.621 30 40 CDEB O=C1CCCC2=C1[C@H](c1ccccn1)n1ncnc1N2 4412642 JEMHZXCRPRMHSI-ZDUSSCGKSA-N 267.292 1.695 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@@H]1CCCO1 15318561 JERRWPYKUGLCTA-FZMZJTMJSA-N 274.320 1.621 30 40 CDEB N#Cc1cccc(NC(=O)CNC(=O)Cc2ccccc2)c1 7653273 OKYFVIAIMJNATM-UHFFFAOYSA-N 293.326 1.856 30 40 CDEB N#Cc1ccccc1OCCN1CC(n2cccn2)C1 69664799 OFXRDCZNGNNCLB-UHFFFAOYSA-N 268.320 1.690 30 40 CDEB N#CC1(NC(=O)c2ncn(-c3ccccc3)n2)CC1 92351900 JSJOWJGSZRDIQF-UHFFFAOYSA-N 253.265 1.053 30 40 CDEB Nc1ccc(S(=O)(=O)OCC(F)(F)F)cc1 20155396 PKRKWLLGKKGXGK-UHFFFAOYSA-N 255.217 1.536 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(Cl)cc1 218465572 JXIIPOOIDZFKMM-GARJFASQSA-N 255.726 1.990 30 40 CDEB C[C@@H](CC#N)n1cc(I)cn1 70677615 SLRFMVSJIPJIQC-LURJTMIESA-N 261.066 1.962 30 40 CDEB N#Cc1cccnc1NCC(=O)NCc1ccccc1 29627546 IJLUAQOEMUXKBX-UHFFFAOYSA-N 266.304 1.682 30 40 CDEB CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H](N)CCCC(=O)O)O[C@@H]1C2 265540953 VMJDVEGYTYFXHF-HJHSNUOESA-N 295.188 1.836 30 40 CDEB C[C@H]1CCCC[C@@H]1OCC(=O)/N=C1\NCCS1 78674699 JSTYPTQWELASNJ-UWVGGRQHSA-N 256.371 1.801 30 40 CDEB CC[C@H](C)/N=C(/N)NCc1cc(OC)ccc1OC 58245918 ICDJOIBGZHVOJR-JTQLQIEISA-N 265.357 1.907 30 40 CDEB N=C(Nc1ccc(N)cc1)/C(N)=N/c1ccc(N)cc1 1716322 INGGFJSDOBBHRR-UHFFFAOYSA-N 268.324 1.929 30 40 CDEB C/C(=N/NC(N)=S)[C@H]1COc2ccccc2O1 534416 SVLQCQMEMFPALB-QVASGMJFSA-N 251.311 1.036 30 40 CDEB C(=N/N1CCN(/N=C/c2ccccn2)CC1)\c1ccccn1 6886251 FHRSOGVOUPLDQA-IWGRKNQJSA-N 294.362 1.462 30 40 CDEB O=S(=O)(O)C1=C/C(=N/Cl)C=C/C1=N/Cl 104224414 INQDWUKHDGDYES-FTBRZUGYSA-N 255.082 1.518 30 40 CDEB COC(=O)[C@H](C#N)C(=O)c1cccc(Br)c1 103599902 YGMYESQOQRRUFN-SECBINFHSA-N 282.093 1.945 30 40 CDEB Cn1cnnc1SCC(=O)c1ccc(C#N)cc1 3222384 RPJXZENWXMZYQD-UHFFFAOYSA-N 258.306 1.662 30 40 CDEB CN(C)C(=O)[C@H]1CCCN1c1ccc(C#N)cc1[N+](=O)[O-] 12644945 KOSGKJVLPSBIKU-GFCCVEGCSA-N 288.307 1.523 30 40 CDEB COc1cccc(/C(O)=N/S(C)(=O)=O)c1OC(F)F 48479424 INMMASSPAYVQQC-UHFFFAOYSA-N 295.263 1.561 30 40 CDEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(Cl)cc1 3946786 IIFPKEGAEFWDPL-AWNIVKPZSA-N 263.688 1.573 30 40 CDEB Cn1ccc(/C=C(\C(=O)c2ccccc2)[N+](=O)[O-])n1 6828232 QUHYELSTEGAALU-FMIVXFBMSA-N 257.249 1.921 30 40 CDEB C[C@@H](C#N)CN(C)Cc1nc2ccccc2[nH]c1=O 97201112 OAVPTKXWNBTDMQ-JTQLQIEISA-N 256.309 1.515 30 40 CDEB Cc1ccn(Cc2ccc(CO)cc2)c(=O)c1C#N 97375710 YJIADQBUXCPSRH-UHFFFAOYSA-N 254.289 1.569 30 40 CDEB C=CCNC(=O)CCn1ncc(=O)c2ccccc21 8271980 OQPGIDNHQSLEBH-UHFFFAOYSA-N 257.293 1.089 30 40 CDEB CCc1n[nH]c([C@@H]2CN(C[C@H](C#N)CCC#N)CCO2)n1 83830099 GJXPTXNZHGRGHN-RYUDHWBXSA-N 288.355 1.184 30 40 CDEB CC[C@H]1CN/C(=N\S(=O)(=O)c2ccc(C)cc2)O1 17193780 KPSDTFRBJSPQAZ-JTQLQIEISA-N 268.338 1.438 30 40 CDEB COc1ccc(C#N)cc1Cn1cc(CCO)cn1 97115070 LQEBRFAJLQZZKY-UHFFFAOYSA-N 257.293 1.346 30 40 CDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1cccc(F)c1 55226600 WPXKYMFOTMALLE-MRVWCRGKSA-N 298.277 1.014 30 40 CDEB CCc1ccc(S(=O)(=O)N/N=C\c2cccnc2)cc1 32577573 USPARWHIVBVPAN-WJDWOHSUSA-N 289.360 1.956 30 40 CDEB C=CCNC(=O)c1cccc(N(C)S(=O)(=O)CC)c1 225966634 NPRMLLNGHTYRTJ-UHFFFAOYSA-N 282.365 1.388 30 40 CDEB CCCn1cc(C#Cc2cn(C)nc2C(=O)O)cn1 96525704 UDJXGLWJLGSTMC-UHFFFAOYSA-N 258.281 1.125 30 40 CDEB COc1ccc(OC)c(CN(CC#N)c2cnn(C)c2)c1 95407303 BQRRZVDSYNMIKO-UHFFFAOYSA-N 286.335 1.967 30 40 CDEB C=CCOC[C@@H]1c2nnn(C)c2CCN1CC1CC1 96060511 GWDYNIIJZBESCM-CYBMUJFWSA-N 262.357 1.327 30 40 CDEB COC(=O)c1ccc(N2CCN(CCC#N)[C@H](C)C2)cc1 65566634 FLKXHSTWUJWZAX-CYBMUJFWSA-N 287.363 1.897 30 40 CDEB C[C@H](CNc1cccnc1C#N)N1CCN(C)CC1 575632649 JTYREKBNVRUHJY-GFCCVEGCSA-N 259.357 1.001 30 40 CDEB CN(Cc1cc(F)ccc1C#N)CC(C)(CO)CO 95443009 YPWHMYKEDNLMMA-UHFFFAOYSA-N 266.316 1.120 30 40 CDEB C=C(C(=O)OC)[C@H]1Cc2cc(O)c(C(C)=O)cc2O1 14883242 DEHDOIFRZZNNNY-GFCCVEGCSA-N 262.261 1.628 30 40 CDEB biogenic COc1ccc(CC/N=C2/NCCS2)cc1OC 17887091 GCTMZOOVTKJPJX-UHFFFAOYSA-N 266.366 1.939 30 40 CDEB Cc1nnc(N(C)CC(=O)NC(C)(C)C)c(C#N)c1C 24054677 CVSRMWJRPFHOBA-UHFFFAOYSA-N 275.356 1.316 30 40 CDEB N#Cc1ccc(NCCCCCc2n[nH]c(N)c2C#N)nc1 24928355 QZAGQNFTHGBZSS-UHFFFAOYSA-N 295.350 1.955 30 40 CDEB CN(CCC#N)C(=O)CN1CC[C@H]2CCCC[C@@H]2C1 35174433 VASWBYITXIPOQT-ZIAGYGMSSA-N 263.385 1.871 30 40 CDEB C=CCN1C(=S)S[C@@H]2CS(=O)(=O)C[C@]21C 4304535 GOYSJHOZBCXPNR-VXNVDRBHSA-N 263.409 1.062 30 40 CDEB N#Cc1ccc(Cn2nnn(-c3ccccc3)c2=O)cc1 6590140 FOVMABMRQVXKPK-UHFFFAOYSA-N 277.287 1.349 30 40 CDEB C=CCn1c(=C(C#N)C#N)s/c(=C\c2cccs2)c1=O 96793309 CTCXFWPHWXAIAS-GHXNOFRVSA-N 299.380 1.184 30 40 CDEB C=CC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1[C@@H]1CCCN1C 69703903 RBASXQZZDBAXLC-KKUMJFAQSA-N 293.411 1.152 30 40 CDEB N#C[C@H]1COCCN1C(=O)[C@H]1CCCc2ccccc21 98013573 WTMQBJANSCVEID-ZFWWWQNUSA-N 270.332 1.857 30 40 CDEB CC(C)(C)/N=C1\NC(=O)[C@H](CC(=O)NC2CC2)S1 28892759 QYHDXXUUFJROQG-QMMMGPOBSA-N 269.370 1.041 30 40 CDEB C=CCN(C(=O)OCC)[C@]1(C)CCS(=O)(=O)C1 217369872 DNFHAEWLWNOWOL-LLVKDONJSA-N 261.343 1.208 30 40 CDEB N#Cc1csc(C(=O)N2CCS[C@H]3COCC[C@H]32)c1 89764664 ATAYTIWTXKRSGY-PWSUYJOCSA-N 294.401 1.966 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](c2nc[nH]n2)C1 96452898 RHQFLKHCVZXMEX-JTQLQIEISA-N 298.306 1.969 30 40 CDEB C#C[C@H](C)OC(=O)c1ccc2c(c1)CCN2C(C)=O 98015913 JRKGKDGRCVVPIG-JTQLQIEISA-N 257.289 1.774 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O 242723061 YCMZQHZMGAQGRY-IJLUTSLNSA-N 283.736 1.559 30 40 CDEB O=C1CS/C(=N/N=C/c2ccc(Br)o2)N1 6243050 WSMIQCUIIYWQJG-XCVCLJGOSA-N 288.126 1.595 30 40 CDEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCC(O)CC1 19846896 BGBZJTXAPWHHJY-NSHDSACASA-N 273.336 1.342 30 40 CDEB COc1ccccc1/C=N/Nc1nc2c(=O)[nH]cnc2[nH]1 6294960 DIMPIQJEJCWFTF-OMCISZLKSA-N 284.279 1.101 30 40 CDEB CC(C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1C(C)C 31167068 LBZXZXIGWNHGTB-WHOFXGATSA-N 284.352 1.079 30 40 CDEB biogenic,in-vitro CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1C(C)C 31162346 BUOADWXGPJXKRM-ZAJUMQRFSA-N 298.379 1.469 30 40 CDEB biogenic,in-vitro COCC/N=C(\S)N/N=C(\C)c1ccc(OC)cc1 8691224 FTIYUZOVRRDRGF-XNTDXEJSSA-N 281.381 1.941 30 40 CDEB C#CCNC(=O)CNC(=O)C[C@@H]1CCCc2ccccc21 78712639 VOELMKJQIZPXQS-AWEZNQCLSA-N 284.359 1.362 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C2/C(=O)[C@H]3CC[C@H]2C3)cc1 104145663 GUADFUXUUFDFET-PPFXDFETSA-N 292.360 1.628 30 40 CDEB CCCC[C@H]1C[C@](C)(/C(C)=N/NC(N)=S)OC1=O 4132557 WHJFSPQCMPZNJM-JXPSKLBISA-N 271.386 1.708 30 40 CDEB O=C1CS/C(=N/n2cnnc2)N1c1ccc(Cl)cc1 5763550 RCHXEYSWPLCLGP-RVDMUPIBSA-N 293.739 1.831 30 40 CDEB COC(=O)CCN1CCN(c2cccc(C#N)n2)[C@H](C)C1 89265518 NHGDBYXDIWOWQG-GFCCVEGCSA-N 288.351 1.027 30 40 CDEB C=CCNC(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1 8037303 LLBQTXJNQFPFTA-NSHDSACASA-N 274.320 1.350 30 40 CDEB C=CCN(CCN1CCOCC1)Cc1ccc(C#N)cc1 71897037 SPDRTHKUPAMDSB-UHFFFAOYSA-N 285.391 1.878 30 40 CDEB COC(=O)[C@@H]1CCCN1CCCOc1cccc(C#N)c1 89396580 YIWLQANMUMVDGK-HNNXBMFYSA-N 288.347 1.965 30 40 CDEB N#Cc1ccc(N2CCN(c3ccc(F)cc3)CC2)nn1 301829519 GWFCGXKXABRIIZ-UHFFFAOYSA-N 283.310 1.814 30 40 CDEB O=C(NO)c1nc(N2CCCCC2)ncc1Cl 217599098 YCPAWWPCJMPXLV-UHFFFAOYSA-N 256.693 1.239 30 40 CDEB COCCc1noc(CN(C)[C@@H]2CC[C@@H](C#N)C2)n1 330488598 JFVCOIBUJJCWFY-GHMZBOCLSA-N 264.329 1.383 30 40 CDEB CN(C)C(=NCc1ccnc(OCC2CC2)c1)N(C)C 252488313 IOVVHNUDILPKQJ-UHFFFAOYSA-N 276.384 1.850 30 40 CDEB C=CCOn1c(-n2nc(C)cc2C)nc2ccccc2c1=O 5562070 SQFITZJUSKTPIC-UHFFFAOYSA-N 296.330 1.814 30 40 CDEB C#Cc1cccc(NC(=O)c2cnn3cccnc23)c1 32908901 DOCWXOYTIGACPQ-UHFFFAOYSA-N 262.272 1.963 30 40 CDEB C=CCn1c(=O)c2ccccc2n2c(SCC#N)nnc12 3283220 MXFXZMHEJXYPCI-UHFFFAOYSA-N 297.343 1.846 30 40 CDEB N#C[C@@H]1C(=N)Nc2nc(N)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1 4945499 MEQXLKOKQIDFIW-DTWKUNHWSA-N 298.281 1.166 30 40 CDEB CCCCN1C(=O)/C(=N/N2CCOCC2)c2ccccc21 57470886 WKBIPTULYDOGEZ-BMRADRMJSA-N 287.363 1.870 30 40 CDEB C=CCNC(=S)NCc1cccnc1N(C)C 36845894 XUGYBAVSHWWLEJ-UHFFFAOYSA-N 250.371 1.298 30 40 CDEB NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1 4106512 CVNGADVURLUDMA-RIYZIHGNSA-N 293.352 1.362 30 40 CDEB C=C(Cl)COC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 4143638 JDQQHYBAWBPWFX-QCLAVDOMSA-N 256.685 1.805 30 40 CDEB C/N=C(/S)NC[C@@H](O)c1ccc([N+](=O)[O-])cc1 13683877 KNVIEYXAQBVYOQ-SECBINFHSA-N 255.299 1.133 30 40 CDEB CCOc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1 16736970 BKYHBOJOZUXGIF-IGVUGNCQSA-N 267.350 1.691 30 40 CDEB O=S(=O)(/N=C(\O)C1CC1)N1CCCCCCC1 95351507 ADCZEJBOIZHPIR-UHFFFAOYSA-N 260.359 1.864 30 40 CDEB C/N=C(/NCCCOCc1ccco1)N[C@@H]1C[C@@H]1C 95959960 HLSWYRIKUWHKQQ-WCQYABFASA-N 265.357 1.760 30 40 CDEB N/C(=N/CCSCc1ccccc1F)N1CCOCC1 95948293 WIZCWKORAXIUFJ-UHFFFAOYSA-N 297.399 1.706 30 40 CDEB COC(=O)c1ccccc1OCCn1cnc(C#N)c1C#N 126592449 OKUFBRKJLPYHFC-UHFFFAOYSA-N 296.286 1.492 30 40 CDEB C=C(C)CCOC(=O)c1cnc2ccccn2c1=O 96442847 MOVBPFBJHAAFRR-UHFFFAOYSA-N 258.277 1.818 30 40 CDEB Ic1cccc(C=Nc2nnn[nH]2)c1 254752546 WPYRCSLJZDPICN-UHFFFAOYSA-N 299.075 1.555 30 40 CDEB C#CCN1CCN(Cc2cn3ccccc3n2)CC1 54614064 ZYQLZSXZFXARPA-UHFFFAOYSA-N 254.337 1.085 30 40 CDEB N#Cc1cc(F)ccc1N1CCC[C@H](CC(N)=O)C1 80683031 KJUJXRVUEULSGK-SNVBAGLBSA-N 261.300 1.789 30 40 CDEB C=C1C(=O)OC[C@@H]2C(C(=O)O)=C[C@@H]3[C@H](C)C(C)=C[C@@]123 5086389 CRWVSJINJPKGIZ-NBZZCRHSSA-N 260.289 1.939 30 40 CDEB CC(=O)NC1=CC(=O)C=C/C1=N/c1ccc(N(C)C)cc1 13282693 FJQJKHYSTPIOCW-SDXDJHTJSA-N 283.331 1.984 30 40 CDEB CNC(=S)N/N=C(\C)c1cnc2ccccc2n1 16137158 ROCNABFUKVKNMU-LZYBPNLTSA-N 259.338 1.448 30 40 CDEB C=Nc1c(CNCCc2ccccc2)c(O)nc(=O)n1C 1772765524 RIASPKNSMRVTLT-UHFFFAOYSA-N 286.335 1.150 30 40 CDEB C#CCNC(=O)c1cc(C2CC2)nc2onc(C)c12 40480761 OZOJGXLVRQXLHV-UHFFFAOYSA-N 255.277 1.772 30 40 CDEB N#Cc1ccc(NCc2cccnc2N2CCOCC2)nc1 32779291 ABYAOZONTSQUIO-UHFFFAOYSA-N 295.346 1.797 30 40 CDEB N#Cc1ccc(CCC(=O)N[C@H]2CCCCNC2=O)cc1 42479572 RCXANMXEBAYWEP-AWEZNQCLSA-N 285.347 1.276 30 40 CDEB C=CCCC1([C@H](C)CC)C(=O)NC(=S)NC1=O 6411876 SDDQJRCPLZUPGS-MRVPVSSYSA-N 254.355 1.516 30 40 CDEB COC(=O)[C@@]12CC[C@](C)(c3nc(C#N)c(C#N)nc31)C2(C)C 101089566 HBNHIPYHJAGRQI-HZPDHXFCSA-N 296.330 1.722 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)N1CCO[C@H](C)C1 10892830 OYKRXIVPFCFATQ-LLVKDONJSA-N 290.319 1.193 30 40 CDEB COc1cc(OC)c(C(=O)O[C@H](C)C#N)cc1OC 3370032 FJKOPGYSZPHVAL-MRVPVSSYSA-N 265.265 1.781 30 40 CDEB N#Cc1c(N)[n+](=O)c2cc(Cl)c(Cl)cc2n1O 19292231 ASMTWQRUGWFKPH-UHFFFAOYSA-N 272.071 1.554 30 40 CDEB COc1cccc(-n2cccc2C(=O)C(=O)N(C)C)c1C#N 4054851 RPGYRDUKIUIEEJ-UHFFFAOYSA-N 297.314 1.628 30 40 CDEB CCCN([C@@H]1CCNC1)S(=O)(=O)c1cccc(C#N)c1 71330507 MBCCUFAGOQDJHO-CYBMUJFWSA-N 293.392 1.321 30 40 CDEB Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1cccc(O)c1 6926132 IULBSBHDDPSBTC-UBKPWBPPSA-N 298.224 1.432 30 40 CDEB CCN1CCC[C@@H]1CNC(=O)COc1ccc(C#N)cc1 7960783 QLZWZIJASBBJHB-CQSZACIVSA-N 287.363 1.538 30 40 CDEB Cc1nc2n(n1)C[C@H](Nc1ccc(C#N)cn1)CC2 71874945 RJIDOVHUCNFWQH-LLVKDONJSA-N 254.297 1.280 30 40 CDEB CCn1c(SCCCC#N)nnc1N1CCOCC1 69534544 MNXVGHZGQAMNIV-UHFFFAOYSA-N 281.385 1.530 30 40 CDEB CC[C@H]1CN(C[C@H](C#N)CCC#N)CCN1CCOC 69739787 HCMUQDMWJPVEJS-GJZGRUSLSA-N 278.400 1.473 30 40 CDEB C[C@@](C#N)(NC(=O)CN1CCCSCC1)C1CC1 89983108 JQRYQAZEQVILMI-ZDUSSCGKSA-N 267.398 1.234 30 40 CDEB COC(=O)[C@@]12CC[C@@](C)(c3nc(C#N)c(C#N)nc31)C2(C)C 39846429 HBNHIPYHJAGRQI-JKSUJKDBSA-N 296.330 1.722 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](C=O)[C@@H]1c1ccc(F)cc1 218651758 YBBDUTHAQPKKSK-WOPDTQHZSA-N 256.298 1.541 30 40 CDEB C[C@H](Cn1cccn1)NS(=O)(=O)c1ccc(C#N)cc1 44936010 WIDHRXOLQDXOQQ-LLVKDONJSA-N 290.348 1.122 30 40 CDEB O=C(C#Cc1ccc2c(c1)OCO2)N1CCCCC1 89800331 OOPZCVPFTIORRB-UHFFFAOYSA-N 257.289 1.779 30 40 CDEB C=CCN1C(=O)CCC12CCN([C@H]1CCOC1)CC2 96228084 ZEXIDAKUBXSIOH-ZDUSSCGKSA-N 264.369 1.418 30 40 CDEB N#Cc1nccnc1NC[C@@H](CO)Cc1ccccn1 96455823 NRMLEJQGEWWZHP-NSHDSACASA-N 269.308 1.006 30 40 CDEB COC(=O)[C@@H]1C[C@H](O)[C@@H](N(C)Cc2ccc(C#N)cc2)C1 96444993 XORZERFBBBOXQA-KKUMJFAQSA-N 288.347 1.303 30 40 CDEB CC#CCn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O 71921929 WELKDKMEBOYQPP-UHFFFAOYSA-N 297.236 1.137 30 40 CDEB CC(C)=NOC(=O)NS(=O)(=O)c1ccc(C)cc1 16310269 QCXFFQAGNAAKIK-UHFFFAOYSA-N 270.310 1.806 30 40 CDEB NC(=O)[C@@]1(c2ccccn2)O[C@H]1c1ccc(F)cc1 162523 SXXUZNQDFMJVOX-JSGCOSHPSA-N 258.252 1.673 30 40 CDEB Cc1ccc(S(=O)(=O)N2CC[C@@]3(C=O)C[C@@]3(C)C2)cc1 605707271 SHTMJUKTIYRTQA-GJZGRUSLSA-N 293.388 1.985 30 40 CDEB N#Cc1ccc(NC(=O)COc2cccnc2[N+](=O)[O-])cc1 2634138 NPCJGIOTUWXGMZ-UHFFFAOYSA-N 298.258 1.879 30 40 CDEB C#CCNC(=O)CN1CCCc2cc(C)cc(F)c21 30153411 IOHYHDKLPLPRMD-UHFFFAOYSA-N 260.312 1.636 30 40 CDEB C=C(Br)CN(C)CC(=O)NC(C)(C)C 52440853 UAJWLLQZCIQOLM-UHFFFAOYSA-N 263.179 1.742 30 40 CDEB CN(C)/C=N/C(=O)NOCc1ccc([N+](=O)[O-])cc1 3040989 SMSLMAKVSYCJJX-XYOKQWHBSA-N 266.257 1.326 30 40 CDEB Nc1scc[n+]1CC(=O)c1ccc2c(c1)OCCO2 1814751 BIZHCCKIHNCYJN-UHFFFAOYSA-O 277.325 1.272 30 40 CDEB N#Cc1ccc(OCCN2CCC(CO)CC2)cc1 34674422 WTTJDRJUJBLXST-UHFFFAOYSA-N 260.337 1.641 30 40 CDEB Cc1cnc(C(=O)OCC(=O)Nc2ccccc2C#N)cn1 3219388 WOIBVBMPCYELOB-UHFFFAOYSA-N 296.286 1.452 30 40 CDEB CC(C)c1noc([C@@H](C)O/N=C(/N)Cn2cccn2)n1 72920713 XOBRYJITMZFCDI-SECBINFHSA-N 278.316 1.440 30 40 CDEB CC1=CC(=O)C2=C(C)C[C@@H](O)[C@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 100516920 YMUOZXZDDBRJEP-VFIGTPHJSA-N 262.305 1.390 30 40 CDEB CCOC(=O)C/C(C)=N/CC/N=C(\C)CC(=O)OCC 103668419 VLRJVPYRATZLPD-JOBJLJCHSA-N 284.356 1.815 30 40 CDEB CCN1CCN([C@@H](C)CNc2ncccc2C#N)CC1 59389355 CJXAMQRLILEVTA-ZDUSSCGKSA-N 273.384 1.391 30 40 CDEB COC(=O)[C@H]1C[C@]1(C#N)C(=O)Nc1ccc(C)cc1 13150455 UJFRVZKLNPSAKL-BXUZGUMPSA-N 258.277 1.636 30 40 CDEB C=C(Br)Cn1ccc(C)c(C#N)c1=O 97141179 FHELLTKPVKOICB-UHFFFAOYSA-N 253.099 1.937 30 40 CDEB C#CCOc1ccc(NC(=O)NC[C@H]2CCC[C@H]2O)cc1 96434757 ITIAVGKKCXBGJH-IUODEOHRSA-N 288.347 1.981 30 40 CDEB COC(=O)[C@H](c1cc(F)ccc1F)N(C)CC#N 69022682 HODAYUDJZVKHDS-NSHDSACASA-N 254.236 1.634 30 40 CDEB CCc1ccc(C(=O)N2CCOC[C@H]2C#N)cc1[N+](=O)[O-] 83825329 PINPZSVZXPOMPW-GFCCVEGCSA-N 289.291 1.522 30 40 CDEB C=CCN(CC(=O)O)C(=O)c1cccc2cc[nH]c12 92461785 QUZOBBGUZDWUFH-UHFFFAOYSA-N 258.277 1.881 30 40 CDEB C=CCCOCCN1C(=O)N2CCC[C@@]2(CC)C1=O 95992613 RVBQJLUTSZHLAD-AWEZNQCLSA-N 266.341 1.786 30 40 CDEB N#Cc1cc(Cl)ccc1NC[C@H](O)CN1CCOCC1 95971851 APJACDKKWJSOQM-ZDUSSCGKSA-N 295.770 1.317 30 40 CDEB Cc1cnn(C2CN(CCOc3cccc(C#N)c3)C2)c1 75132547 IUTYBXSLBDCFQM-UHFFFAOYSA-N 282.347 1.999 30 40 CDEB CCOC(=O)CCC(=O)Nc1ncc(C#N)s1 56908285 IJNIZASXAMQOPB-UHFFFAOYSA-N 253.283 1.297 30 40 CDEB CC1CCN(C(=O)[C@H](C#N)c2cc(Cl)ncn2)CC1 225828894 KJXAUBPQUSDSCZ-SNVBAGLBSA-N 278.743 1.996 30 40 CDEB N/C(=N\c1ccccn1)Nc1ncccc1[N+](=O)[O-] 225241917 XTTOQCMBPSDSHQ-UHFFFAOYSA-N 258.241 1.443 30 40 CDEB O=[N+]([O-])c1cc(Br)cc(C=NO)c1O 254868182 NRWGLTGCPHYWGW-UHFFFAOYSA-N 261.031 1.871 30 40 CDEB CC#CCNc1ccc(S(=O)(=O)NC(C)C)cc1 97034866 MDAFVMZHHZBACX-UHFFFAOYSA-N 266.366 1.809 30 40 CDEB N#Cc1ncn(CCOc2ccccc2[N+](=O)[O-])c1C#N 97050330 IZBQJWILVOCANS-UHFFFAOYSA-N 283.247 1.614 30 40 CDEB N#Cc1ccc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)nc1 1889057282 IOFTWFRWARRSBS-ZIAGYGMSSA-N 268.364 1.874 30 40 CDEB CN1CCO[C@@H]2CN(C(=O)C3(C#N)CCCC3)CC[C@@H]2C1 1565547353 QDNJMMLZHLXDBJ-ZIAGYGMSSA-N 291.395 1.249 30 40 CDEB O=C1N/C(=N\N=C\C=C\c2ccccc2)S[C@H]1CCO 6227399 ZARVRCXUBPZMEH-YXCYNLRMSA-N 289.360 1.656 30 40 CDEB CNC(=O)[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1 40555147 XLHSYKMESBCCSQ-HNNXBMFYSA-N 293.326 1.775 30 40 CDEB O=S(=O)(NCC#CCN1CCCC1)c1ccccc1 3632347 ZMMDIGLRPKVOBW-UHFFFAOYSA-N 278.377 1.064 30 40 CDEB CCSC(=S)N/N=C1\C(=O)N(C)c2ccccc21 6001375 IPMRQGNJMIYYIW-RAXLEYEMSA-N 279.390 1.995 30 40 CDEB C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)/C=C/c1cccc(C#N)c1 56017775 GQDZQYZCCRGMHS-ZELMDOOWSA-N 297.358 1.684 30 40 CDEB OCC#CC[N+]1(CC#Cc2ccccc2)CCCC1 1898717 UXKHGVFRJSXFKJ-UHFFFAOYSA-N 254.353 1.644 30 40 CDEB Cc1noc(C)c1CN1CCN(c2ccc(C#N)cn2)CC1 29585925 VRRBHBZDMDHDIG-UHFFFAOYSA-N 297.362 1.880 30 40 CDEB CS(=O)(=O)/N=C(\O)c1cc(-c2cccc(F)c2)no1 48487184 GPNHLNIQEAXWSZ-UHFFFAOYSA-N 284.268 1.745 30 40 CDEB N#C[C@@H](C(=O)CC(C1CC1)C1CC1)C(=O)NC1CC1 49155743 MRXLOVVSNYZKIV-ZDUSSCGKSA-N 260.337 1.800 30 40 CDEB Cc1c(C(=O)N2CCO[C@H](C#N)C2)cnn1C(C)C 92416003 RYFCVIARKXYVJF-LLVKDONJSA-N 262.313 1.137 30 40 CDEB CC1([C@H]2CCCN(c3ncccc3C#N)C2)OCCO1 97086194 SHLSABHMABOPBY-ZDUSSCGKSA-N 273.336 1.933 30 40 CDEB N#Cc1ncn(Cc2nc3c(F)cccc3[nH]2)c1C#N 97146161 KOBJSEMQVUNCFB-UHFFFAOYSA-N 266.239 1.690 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C(=O)O 218416184 UKJIGIUCXNWESK-GMXVVIOVSA-N 297.307 1.321 30 40 CDEB CC(C)(C)OC(=O)N1CC[C@H](n2cc(C#N)c(N)n2)C1 72233580 BBKHBWKCODLWNN-JTQLQIEISA-N 277.328 1.519 30 40 CDEB CCC/C(=N/O)S(=O)(=O)c1ccc(NN=O)nc1 16941775 ZASOQELDLTUFBP-XFXZXTDPSA-N 272.286 1.536 30 40 CDEB COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1 18152956 ZYVPABZBXVNTNN-ZDUSSCGKSA-N 286.287 1.503 30 40 CDEB COc1ccc(OC)c(C(=O)/C=C(\O)C(=O)O)c1 106679665 MWVSJQADSHZOBR-POHAHGRESA-N 252.222 1.413 30 40 CDEB N#Cc1ccc(N2C[C@H]3CN(C4CC4)C[C@@H]3C2)nc1 585383479 HZPLHIQDOLMGGT-CHWSQXEVSA-N 254.337 1.484 30 40 CDEB N#CC1(C#N)[C@@H]2CCCC[C@@]23OC[C@@]1(C#N)C(=N)O3 100719447 UNPBKPAANJMRCG-XDTLVQLUSA-N 256.265 1.454 30 40 CDEB C[C@]12CCC(=O)N1[C@@H](/C(O)=N/n1cccc1)CS2 83023081 BUJKDORSFPSZNR-SKDRFNHKSA-N 265.338 1.662 30 40 CDEB CCOC(=O)/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4945964 VNQBKRBBVWCZAN-IZZDOVSWSA-N 282.212 1.464 30 40 CDEB C[C@@H]1CC[C@H]2O[C@@]23C(=O)O[C@H]2OC(C)(C)[C@@H]([C@@H]2O)[C@]13C 104026029 QPQGOWTWUOUOST-UMDGATNASA-N 282.336 1.229 30 40 CDEB C/C(=N\N=C1\NC(=O)[C@H](CC(=O)O)S1)c1ccc(C)o1 1438327 IJSPRUOPSUHKRI-DUJAKZANSA-N 295.320 1.374 30 40 CDEB N/C(=N/Cc1ccco1)NC[C@H]1COc2ccccc2C1 58329405 ZOMINQOBWUUDIK-LBPRGKRZSA-N 285.347 1.935 30 40 CDEB C[C@@H](c1ccccc1)N(C)S(=O)(=O)N(C)CCC#N 27976717 TXRGASRRFAGNFN-LBPRGKRZSA-N 281.381 1.770 30 40 CDEB Cc1ccc(S(=O)(=O)NN=C2CCN(C)CC2)cc1 56688453 ABFNZTYGDDMDCK-UHFFFAOYSA-N 281.381 1.355 30 40 CDEB O=C1C(CN2CCCCC2)=C/C(=N\O)c2cccnc21 13541026 KRLSYYVBUPYLOL-GHRIWEEISA-N 271.320 1.869 30 40 CDEB CC1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1 19791842 MTJMAFHOIDAZQA-UHFFFAOYSA-N 280.335 1.710 30 40 CDEB C[C@@H](C#N)OC(=O)c1ccccc1S(C)(=O)=O 5534616 OIDQRNIKOUYUAT-QMMMGPOBSA-N 253.279 1.159 30 40 CDEB C#CCNC(=O)NCCN(C(=O)OC(C)(C)C)C1CC1 67037143 UGMFVXXNOVYLPV-UHFFFAOYSA-N 281.356 1.318 30 40 CDEB CN(C[C@@H]1CCCN1c1cccnn1)C[C@H](C#N)CCC#N 71876892 UUJZQEKVODXYSN-GJZGRUSLSA-N 298.394 1.821 30 40 CDEB COC(=O)[C@H]1C[C@@H](OC)CN1Cc1ccccc1C#N 95959992 YDUDYRUUJMCPID-ZIAGYGMSSA-N 274.320 1.321 30 40 CDEB CCOC[C@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O 218009646 WVEDPEDNPMUKOU-HZSPNIEDSA-N 279.361 1.743 30 40 CDEB COc1cccc(/C=N/N2C(=O)CSC2=S)c1OC 36611929 KNUSJMVYPRNZTF-AWNIVKPZSA-N 296.373 1.898 30 40 CDEB CN/C(=N/CCc1cccc(OC)n1)NCc1ccco1 195536907 NNJONJMHSCMCQM-UHFFFAOYSA-N 288.351 1.591 30 40 CDEB N#Cc1ccccc1SCC(=O)NC1CCOCC1 96436664 CSTQNLUUMFRQIC-UHFFFAOYSA-N 276.361 1.946 30 40 CDEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)N(C)C)C2 96039708 ZVKCFHUTQZIGER-HIFRSBDPSA-N 282.384 1.742 30 40 CDEB Cc1cc(C)cc(-n2nc(C#N)c(N3CCN(C)CC3)n2)c1 256046628 HEKLPYSVBWMNJS-UHFFFAOYSA-N 296.378 1.508 30 40 CDEB CC(C)S(=O)(=O)NC(=O)[C@H](C)Oc1ccc(C#N)cc1 49418128 AKIGITFPMQDWKZ-JTQLQIEISA-N 296.348 1.180 30 40 CDEB Cc1cc2c(s1)c1cnn(CC#N)c(=O)c1n2C 13564600 FSDKWIAQIGUGSZ-UHFFFAOYSA-N 258.306 1.782 30 40 CDEB C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@@H](O)[C@H]12 253369303 ASZIGQFYGXSPCO-KLPZLMTLSA-N 266.337 1.574 30 40 CDEB biogenic,in-vitro Cc1ccc(OC[C@H]2CCN(c3nccc(C#N)n3)C2)nn1 2298033897 KSZDXRZWHBSQJL-LBPRGKRZSA-N 296.334 1.352 30 40 CDEB CN1CCN(CC#C[C@@](C)(O)[C@H]2C[C@H]3C=C[C@H]2C3)CC1 101134586 NMRATWUQSMHHTO-LUKYLMHMSA-N 274.408 1.200 30 40 CDEB C#Cc1cccc(NS(=O)(=O)c2cn(C)cn2)c1 51952535 ARRNCAHSIQSAFY-UHFFFAOYSA-N 261.306 1.202 30 40 CDEB O=C(O)c1cccc(-n2cccc2/C=N/n2cnnc2)c1 563982 ZSVJVDMQGNNTAL-CAOOACKPSA-N 281.275 1.649 30 40 CDEB Cc1nn(C[C@H]2CC2(Cl)Cl)c(=O)c(C#N)c1C 22473667 QSFFOMBBANYJNS-MRVPVSSYSA-N 272.135 1.926 30 40 CDEB CCOc1ccc([C@@H]2NC(=O)C(O)=C2C(C)=O)cc1 4453237 RVNAZHNYNRTUJB-LBPRGKRZSA-N 261.277 1.657 30 40 CDEB C[C@H]1CCC2(OCCO2)[C@]2(C)C[C@@H](O)C(=O)C=C12 6481013 DWUNNTIVEWUSSB-ZWKOPEQDSA-N 252.310 1.426 30 40 CDEB C=CCSc1nnc(NC(=O)[C@@H]2CCCO2)s1 10024687 ADHZDCRHTJESJK-ZETCQYMHSA-N 271.367 1.934 30 40 CDEB C[C@@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCCCC1 57222927 RDEBVYWRZLBXNE-GFCCVEGCSA-N 285.347 1.689 30 40 CDEB N#Cc1ccc(C(=O)OCCNC(=O)c2cccnc2)cc1 2687834 QIEPCZUKACUJQB-UHFFFAOYSA-N 295.298 1.540 30 40 CDEB Nc1c(Cl)ncnc1N/N=C/c1ccc(O)cc1 5398373 NUYMHCMRDISAJL-FZSIALSZSA-N 263.688 1.864 30 40 CDEB C=CCNC(=O)[C@@H](C)Sc1nncn1C1CC1 14115569 VUOXOCWZVDFOES-MRVPVSSYSA-N 252.343 1.396 30 40 CDEB C[C@H](C#N)NC(=O)[C@@H]1CC(c2c(F)cccc2F)=NO1 91965815 JFDGQYBXBBDTTD-HQJQHLMTSA-N 279.246 1.486 30 40 CDEB Cn1cc([C@]2(C)CN(c3ccc(C#N)cn3)CCO2)cn1 98020234 LMVLOJFGVHPJQS-HNNXBMFYSA-N 283.335 1.439 30 40 CDEB C=CCN/C(=N/CCCOC)NCc1ccccn1 83898029 LVHLWSPGTSQJNB-UHFFFAOYSA-N 262.357 1.339 30 40 CDEB CN(CCO)C1(CNc2nccnc2C#N)CCCCC1 74277978 IUMLODAPXQOART-UHFFFAOYSA-N 289.383 1.387 30 40 CDEB O=C(NO)c1cccc(C(=O)NCc2ccccc2)c1 95921740 UXPIKCPUSKMEIH-UHFFFAOYSA-N 270.288 1.736 30 40 CDEB in-vitro Cc1nnc(C)n1/N=C/c1cccc([N+](=O)[O-])c1O 36624071 UGHSZXHCAJUDMH-WUXMJOGZSA-N 261.241 1.391 30 40 CDEB O=c1cnc(-c2ccccc2)cn1C/C(O)=N/c1ncn[nH]1 95472889 UWLSVELXBNDVSR-UHFFFAOYSA-N 296.290 1.317 30 40 CDEB CCOC(=O)c1cccc(-n2nc(C)c(C#N)c2N)c1 604941592 QTACBZHTJWWUPP-UHFFFAOYSA-N 270.292 1.811 30 40 CDEB C[C@@]1(C=O)C(=O)CC[C@@]2(C)[C@H]3CC(=O)O[C@@H]3CC[C@@H]12 5883242 HCWZQNNOOOZJLI-WXSGPUQCSA-N 264.321 1.903 30 40 CDEB CN(C)[C@@H]1CCN(C(=O)Nc2cccc(C#N)c2)C1 95947420 GEGCYOZVTMUGTP-CYBMUJFWSA-N 258.325 1.726 30 40 CDEB COc1ccc(-n2cccc2/C=N/n2cnnc2)cc1 97543 DHFCNURCWUNARL-RQZCQDPDSA-N 267.292 1.960 30 40 CDEB C=CCNC(=O)C[C@@H](NC(C)=O)c1cccs1 22002063 PCCDQHBAKQAWFC-SNVBAGLBSA-N 252.339 1.618 30 40 CDEB CN1C(=O)/C(=C/c2ccc(C#N)cc2)N(C)C1=S 33496947 STIUXLNTBHEHDG-XFFZJAGNSA-N 257.318 1.588 30 40 CDEB COc1ccc([C@@H]2NC(=S)N(N)C(C)=C2C(C)=O)cc1 6202363 BKVOGRNDWYOVCK-ZDUSSCGKSA-N 291.376 1.663 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1cc(C)ccc1OC 100969415 JBCVVCMKHDSNNC-XFFZJAGNSA-N 250.250 1.801 30 40 CDEB N#Cc1ncn(Cc2cccc(Br)c2)n1 14143707 IMEDPBRJSSDOKD-UHFFFAOYSA-N 263.098 1.961 30 40 CDEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cnn(C)c1C 6527550 YDSYIKWQLWBVEQ-GFCCVEGCSA-N 272.312 1.198 30 40 CDEB COc1cccc(/C=N\Nc2cn[nH]c(=O)c2Cl)c1O 16718960 PNAIGWOKCTXZDI-RZNTYIFUSA-N 294.698 1.584 30 40 CDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)NCc1cccnc1)C2 306144070 YVJWAHNOJKIBBZ-RRFJBIMHSA-N 287.363 1.957 30 40 CDEB CC(C)C[C@@H](C)OCCC(=O)NC1(C#N)CCN(C)CC1 87319424 JFVRBRMMRIECNV-CQSZACIVSA-N 295.427 1.932 30 40 CDEB CCCN(CC(=O)NCC#N)[C@@H]1C[C@H](OCC)C1(C)C 75145467 FMGQFIQIEJWUJW-OLZOCXBDSA-N 281.400 1.542 30 40 CDEB CCn1cc(C#N)c(=O)n(C[C@H]2CC2(Cl)Cl)c1=O 22417429 GAJGEJAWXZZTQY-MRVPVSSYSA-N 288.134 1.095 30 40 CDEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)/N=C(\O)C1CC1 48621056 BQYNCWSOGQBWFN-UHFFFAOYSA-N 284.293 1.958 30 40 CDEB O=C(OCC#Cc1ccccc1)[C@@H]1CC(=O)N(CC2CC2)C1 78442230 TYGQXOSJWIOIDU-MRXNPFEDSA-N 297.354 1.840 30 40 CDEB C#CCNC(=O)CSc1nc2ccccc2nc1C 12871673 QNROPSWVXXNLSE-UHFFFAOYSA-N 271.345 1.780 30 40 CDEB COCCCNC(=O)[C@H](C#N)C(=O)C1CCCCC1 103502802 ALYCJQLQKXKPGU-GFCCVEGCSA-N 266.341 1.428 30 40 CDEB C=CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCC3 22985377 DILPTXMNMALBJK-UHFFFAOYSA-N 289.360 1.249 30 40 CDEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 104692742 COUCXFBEIPTJJT-GXQJVFRQSA-N 296.326 1.836 30 40 CDEB Cc1ccc(C#N)cc1NC(=O)N1C[C@@H](CO)OC[C@@H]1C 95422466 FDDLMMKWDGEPAC-AAEUAGOBSA-N 289.335 1.480 30 40 CDEB C[C@H]1COCCN1C(=O)COc1ccc(CC#N)cc1 57304818 UWBAEHDKLIUUCI-LBPRGKRZSA-N 274.320 1.379 30 40 CDEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccc2c(c1)OCO2 27543344 DJIHFDBQKIGJLB-LLVKDONJSA-N 276.336 1.538 30 40 CDEB Cn1cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)cn1 14178953 SSHHEJFCTKSWAR-FARCUNLSSA-N 286.287 1.780 30 40 CDEB CCCS(=O)(=O)CC(=O)N[C@@]1(C#N)CCC[C@H](C)C1 96408487 KNSZDPSUTXIECW-AAEUAGOBSA-N 286.397 1.400 30 40 CDEB C[C@H](N)[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1 70173679 OFQWNUPHNSIMPU-WCQYABFASA-N 293.392 1.306 30 40 CDEB O=C1CCCC2=C1[C@H](c1ccc(O)c(O)c1)n1nnnc1N2 18196046 OUBVMWHTUYAMQF-ZDUSSCGKSA-N 299.290 1.106 30 40 CDEB C[C@@H]1CN(C)CCN1C(=O)/C=C/c1ccccc1C#N 89937754 SPLQHLQAJRXTOT-SBDDDAINSA-N 269.348 1.734 30 40 CDEB C=CCN1CCCN(C(=O)c2cn(CC)nc2C)CC1 72252450 MVQSFKUNMGIZEZ-UHFFFAOYSA-N 276.384 1.545 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)COc1ccc(C(N)=O)cc1 6290106 WTDIDCQCBDAJDO-OAHLLOKOSA-N 289.335 1.219 30 40 CDEB C#CCNC(=O)C[C@@H](NC(C)=O)c1ccccc1OCC 69898955 AHWRNSQFVHOPJU-CQSZACIVSA-N 288.347 1.402 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C#N)C=O 225632782 HSGZMAKLPZLPIZ-YNEHKIRRSA-N 263.318 1.296 30 40 CDEB O=C(CO)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 193679800 INDZZVRIVCINMQ-UHFFFAOYSA-N 290.106 1.693 30 40 CDEB C=CCCS(=O)(=O)N1CCC(CCN(C)C)CC1 95939432 BWTLIQTXDYKSFI-UHFFFAOYSA-N 274.430 1.556 30 40 CDEB CNC(=NCC1CCN(Cc2cccs2)CC1)NC 161530642 JCLLXAPVJKCPSI-UHFFFAOYSA-N 280.441 1.755 30 40 CDEB CCOC(=O)[C@@H](NC(C)=O)/C(C)=N/Nc1ccccc1 16968472 GQWCKZYVICZJOZ-RKPNYOAGSA-N 277.324 1.542 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1cc[nH]c1 1565546639 BIOHBZHAFYCLGJ-VXGBXAGGSA-N 259.309 1.016 30 40 CDEB C=CCN1C(=O)N=C(O)/C(=C\c2ccc(O)c(O)c2)C1=O 17029170 WHXHHYBHDFANMS-RMKNXTFCSA-N 288.259 1.586 30 40 CDEB CN(CC#N)S(=O)(=O)c1cccc2ccccc12 33603738 LNCGSZSJRYPRAL-UHFFFAOYSA-N 260.318 1.984 30 40 CDEB CCN(CC#N)C(=O)[C@@H]1CN(Cc2ccccc2)CCO1 78097868 PEGVKZKLXRMXIF-HNNXBMFYSA-N 287.363 1.259 30 40 CDEB C=CCNC(=O)Cn1nc(-c2ccccc2F)ccc1=O 4968210 ZNJFGVHSZABETE-UHFFFAOYSA-N 287.294 1.352 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1NCc1nnc2n1CCC2 25005886 JNWNMTJOAOFITC-UHFFFAOYSA-N 284.279 1.616 30 40 CDEB CCN(CC#N)S(=O)(=O)c1ccc(Cl)nc1 48275754 LAVMEDRWQCSMDE-UHFFFAOYSA-N 259.718 1.269 30 40 CDEB N#Cc1ncn(CC(=O)N[C@H](c2ccccc2)C2CC2)n1 27723472 NXCZUFBQMWTAQL-OAHLLOKOSA-N 281.319 1.417 30 40 CDEB Cn1cnnc1SCCC(=O)Nc1ccc(C#N)cc1 12884312 PYIVFARCZAIKHE-UHFFFAOYSA-N 287.348 1.808 30 40 CDEB Cc1cc(C)nc(N2CCN(c3cc(C#N)ccn3)CC2)n1 29522015 ZPXYZARGBVIAEK-UHFFFAOYSA-N 294.362 1.687 30 40 CDEB C=CCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21 4101572 ARCGSTOFFXSCJR-UHFFFAOYSA-N 278.271 1.067 30 40 CDEB CCN1C(=O)/C(=N/N2CCOCC2)c2ccccc21 5672354 SQQUGIJZLZJREL-FYWRMAATSA-N 259.309 1.089 30 40 CDEB C=CCNC(=O)CSc1nc2ccccc2n1C 9467836 YJWVSVPXPNBSQT-UHFFFAOYSA-N 261.350 1.968 30 40 CDEB CC(C)(C)OC(=O)c1ccc(C(=O)NCC#N)cc1 92370927 IHARDVPLTQQAKA-UHFFFAOYSA-N 260.293 1.895 30 40 CDEB CNC(=NCCOc1ccc(C(F)(F)F)cn1)NC 97227962 ICISRGNJQOHBBQ-UHFFFAOYSA-N 276.262 1.274 30 40 CDEB CCCc1cc(/C(O)=N/S(=O)(=O)CC2CC2)[nH]n1 73539514 PAVYDZREINYOSR-UHFFFAOYSA-N 271.342 1.407 30 40 CDEB CC1(C)C(C(=O)N[C@H](C#N)[C@H]2CCOC2)C1(C)C 95962883 YVPLWJYVHGBFIZ-VHSXEESVSA-N 250.342 1.713 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccc(OC)cc1 218090811 CWCPONGNOLOZNW-FRRDWIJNSA-N 268.334 1.411 30 40 CDEB C=CCOc1ccc(NC(=O)C2(C)COC(=O)OC2)cn1 225913953 MZKRFNVAZKVZQI-UHFFFAOYSA-N 292.291 1.758 30 40 CDEB Cc1cccnc1/N=C(\N)Nc1ccc([N+](=O)[O-])cn1 225235469 RNVZPJIMDKRHLS-UHFFFAOYSA-N 272.268 1.752 30 40 CDEB COCCn1nc(Cc2cccc(C)c2)c(C#N)c1N 225837856 JAGQWXXXWYEPGE-UHFFFAOYSA-N 270.336 1.883 30 40 CDEB C[C@@](O)(CC(=O)NCC#Cc1ccccn1)c1ccccc1 195556804 LQQIXVHREARTTO-GOSISDBHSA-N 294.354 1.847 30 40 CDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc(C)cc1 96524527 AASLMGPQHBCRCU-AGKQBQDBSA-N 255.339 1.997 30 40 CDEB N#C[C@@]1(CO)COCC(c2ccccc2)(c2ccccc2)N1 247777868 YPQVOSCSSQYABU-QGZVFWFLSA-N 294.354 1.805 30 40 CDEB N#Cc1ccc(N=c2cnc([C@@H]3CCCCN3)c[nH]2)cn1 585292214 YKGVLQRHGRBKMD-ZDUSSCGKSA-N 280.335 1.723 30 40 CDEB C=C(C)CN/C(N)=N\Cc1ccc(CN(C)C)cc1 71847217 NGQJSIUCGLXYMH-UHFFFAOYSA-N 260.385 1.729 30 40 CDEB C#C[C@@](C)(CC)OC[C@@H](O)CN1C[C@H](C)O[C@H](C)C1 12421398 RNQQVBFIZIBTPV-XGUBFFRZSA-N 269.385 1.275 30 40 CDEB N#CCC[C@](C#N)(c1cccnc1)N1CCOCC1 13281572 URBHBAWXICYFLM-AWEZNQCLSA-N 256.309 1.436 30 40 CDEB Cc1ccn(Cc2ncnn2CC(C)C)c(=O)c1C#N 122059036 DVXHPOWWEBQDML-UHFFFAOYSA-N 271.324 1.324 30 40 CDEB Cc1cc(CCCOc2ccc(/C(N)=N/O)cn2)on1 26422770 VAGAMWTXYDQBDB-UHFFFAOYSA-N 276.296 1.484 30 40 CDEB Cn1c(SCc2cccc(C#N)c2)nc2c(=O)[nH]cnc21 20427942 XLHFNCFAMAKOSU-UHFFFAOYSA-N 297.343 1.821 30 40 CDEB CN1CCN(c2c(C#N)c(C(F)(F)F)nn2C)CC1 3116850 CZQVBBCSDDSTAD-UHFFFAOYSA-N 273.262 1.062 30 40 CDEB C=CC[C@@]1([C@@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O 3876068 NZXKDOXHBHYTKP-IINYFYTJSA-N 262.309 1.307 30 40 CDEB fda C=C(C)CNC(=S)N(C)c1ccc(C(N)=O)cc1 55001143 OGSOVZSGVNCTJB-UHFFFAOYSA-N 263.366 1.672 30 40 CDEB C=CCNC(=O)[C@H](C)N(C)Cc1ccc(OC)cc1OC 27553658 NLJHXLPNVPJBSM-LBPRGKRZSA-N 292.379 1.826 30 40 CDEB CN(C)c1cc[n+](CC(=O)N2CCc3ccccc32)cc1 3337341 CNQRVKAZSIVQAP-UHFFFAOYSA-N 282.367 1.629 30 40 CDEB C=CCNC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 3432184 MGDRUAAQFXQUQD-AWEZNQCLSA-N 290.363 1.752 30 40 CDEB C[C@@H]1OC(=O)C2=C1N1CCc3ccccc3[C@@H]1CC2=O 4039524 ZCZNTSILTMUSAF-CABZTGNLSA-N 269.300 1.758 30 40 CDEB biogenic COc1ccc2c(c1)CCCN2C(=O)Cn1cnc(C#N)n1 14144491 OSEPTGXLHCTNST-UHFFFAOYSA-N 297.318 1.138 30 40 CDEB CCC[C@@H](C#N)NC(=O)c1ccnc(-n2cncn2)c1 71924365 KJCGHDRWDJNFQK-NSHDSACASA-N 270.296 1.084 30 40 CDEB N#Cc1ccc(OCC(=O)N[C@@H]2CCc3nccn3C2)cc1 97197454 RAUYYILSXXXCJC-CYBMUJFWSA-N 296.330 1.265 30 40 CDEB CCC[C@H]1NC(=NC#N)NC(C)=C1C(=O)OCC 408731128 KRKZWIRRLWSHHN-SECBINFHSA-N 250.302 1.022 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(F)cc1 242723008 YBBDUTHAQPKKSK-IJLUTSLNSA-N 256.298 1.541 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)C(=O)O 242581645 OAEXGJZQVNPESP-UMNHJUIQSA-N 299.735 1.445 30 40 CDEB Cc1nnc(S[C@H](C#N)C2CCCCC2)n1CC(N)=O 71908696 UZCJGPPETSTEOZ-LLVKDONJSA-N 293.396 1.636 30 40 CDEB C=CC/N=C(/NCCc1cn2ccccc2n1)NC1CC1 95350547 QGMWAMSZBZOETB-UHFFFAOYSA-N 283.379 1.760 30 40 CDEB CC/C=N\NC(=S)N/N=C1\C(=O)Nc2ccccc21 5727625 YPNWFBZEYBTABR-QPEQYQDCSA-N 275.337 1.203 30 40 CDEB Cc1nc2c(cc1C#N)[C@H](NCCO)Oc1ccccc1-2 13220955 XOKZSXIQLADSQA-MRXNPFEDSA-N 281.315 1.902 30 40 CDEB C=C(C)CNC(=O)NCc1cccc(C(=O)NCC)c1 156418317 BYCMIVLZPZYRAY-UHFFFAOYSA-N 275.352 1.812 30 40 CDEB CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@H]1C(C)C 253388223 BUOADWXGPJXKRM-JPYFCXBMSA-N 298.379 1.469 30 40 CDEB biogenic,in-vitro N#Cc1ncccc1N1CCN(c2ccncn2)CC1 1889092507 WJCHJMMDWQIYTM-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB C[C@@H]1CO[C@@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccccc4)[C@@]23C#N)O1 19875090 REWQZDRPRDZLII-UTHQJWEXSA-N 294.314 1.264 30 40 CDEB N#Cc1ccc(C(=O)N2CC(Nc3ncccn3)C2)cc1 238954550 XRBYGDVMDKCWIB-UHFFFAOYSA-N 279.303 1.285 30 40 CDEB COc1cccc(-c2nc(C#N)c(N3CCNCC3)o2)c1 40165755 RELTUPJDXBZJSY-UHFFFAOYSA-N 284.319 1.631 30 40 CDEB COc1cc([C@H](C#N)N2CCO[C@H](C)C2)ccc1O 41194358 RSGBEVXWRYOMDU-PWSUYJOCSA-N 262.309 1.686 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)[C@@]12C#N 102988149 UIUPKBBZZFEGNS-FPMFFAJLSA-N 282.303 1.121 30 40 CDEB NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 566059 GBFDUEHBZPUKMB-VIZOYTHASA-N 289.316 1.812 30 40 CDEB COc1ccc2c(c1)CCN1C3=C(C(=O)C[C@@H]21)C(=O)O[C@H]3C 4028249 SWVAAXVZZQDMOJ-ZANVPECISA-N 299.326 1.767 30 40 CDEB biogenic C=CCOc1ccc(Oc2nc(C)cc(OC)n2)nn1 4132750 JCZYJCAPWAZWSJ-UHFFFAOYSA-N 274.280 1.941 30 40 CDEB C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccccc1 57312757 ZCWWWQHYSNNKIK-UKRRQHHQSA-N 272.348 1.898 30 40 CDEB C=CCN[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 1803815 FVMYHMMRKUWNSY-LLVKDONJSA-N 264.712 1.748 30 40 CDEB Cc1nnc(=O)[nH]c1N/N=C/c1ccccc1OC(C)C 4368052 BHDFSQQXAZUQBW-OVCLIPMQSA-N 287.323 1.707 30 40 CDEB C#CC[C@H](CC)NC(=O)N(C)C[C@H]1CCC[C@@H]1O 95438109 MAZVVUVPUFSXMQ-AGIUHOORSA-N 252.358 1.591 30 40 CDEB Cn1nc([N+](=O)[O-])nc1N/N=C/c1ccc([N+](=O)[O-])cc1 15133942 IMPYEQJLHRRUJB-IZZDOVSWSA-N 291.227 1.078 30 40 CDEB C(=N/C12CN3CN(CN(C3)C1)C2)\c1cccc2ccccc12 26803150 USHJMCKEBYZJFQ-UFWORHAWSA-N 292.386 1.817 30 40 CDEB CCC(CC)CN(CCC#N)S(=O)(=O)N1CCCC1 71909463 RNOPJZOBJMQYBY-UHFFFAOYSA-N 287.429 1.979 30 40 CDEB C#CCN1CCN(Cc2ccc([N+](=O)[O-])cc2F)CC1 89945763 IYICFUBNWKAYCU-UHFFFAOYSA-N 277.299 1.485 30 40 CDEB Cc1ccn(Cc2nnc(-c3ccco3)o2)c(=O)c1C#N 122056176 LXOIHPUVPNWOMX-UHFFFAOYSA-N 282.259 1.720 30 40 CDEB Cc1n[nH]c(=S)n1/N=C/c1ccc(O)c(O)c1 36289604 PQDFYFUQMDPRDO-VZUCSPMQSA-N 250.283 1.543 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO 225651104 ZYYLIJAKLBWQIW-GRYCIOLGSA-N 285.752 1.353 30 40 CDEB CC/N=C(/NCc1ccccn1)N[C@@H]1C[C@H]2CC[C@@H]1O2 195546228 UYMRSGOUGOJWLI-MCIONIFRSA-N 274.368 1.457 30 40 CDEB C=CCOCc1cncc2c1CCN([C@@H]1CCOC1)C2 96189373 HNLGNDVEYVURSW-OAHLLOKOSA-N 274.364 1.931 30 40 CDEB C[S@@+](C(=S)NC#N)c1cccc([N+](=O)[O-])c1 604937805 UTGJOHIMRIXDNZ-MRXNPFEDSA-O 254.316 1.557 30 40 CDEB Cc1ccc(C(=O)CCC(=O)N(CC#N)CC#N)cc1 69453062 RACJNLBWZVMNTE-UHFFFAOYSA-N 269.304 1.834 30 40 CDEB COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(C)=O 307260424 MPUCLIGKXAEWAB-UHFFFAOYSA-N 277.129 1.592 30 40 CDEB C=CCN1C(=O)N=C(O)/C(=C(/C)NN2CCCCC2)C1=O 17209645 HCWJMENMFLVXQV-ZHACJKMWSA-N 292.339 1.356 30 40 CDEB NS(=O)(=O)c1ccc(/N=C2\CCC[C@@H](C(=O)O)O2)cc1 17354294 KZLIPBNBVJKEOB-AYDSOBSRSA-N 298.320 1.018 30 40 CDEB C[C@H](C/N=C(/N)Nc1ccccc1)N1CCOCC1 161495815 YVJVZRUXXJJEIJ-GFCCVEGCSA-N 262.357 1.134 30 40 CDEB C=C[C@H](O)C#CC#C[C@H](O)/C=C\[C@@H](O)CCCCCC 28085854 VAHRGQLBSHWDKX-KUAUVFJNSA-N 276.376 1.789 30 40 CDEB biogenic,in-vitro N#CC1(C#N)OC(C#N)(C#N)[C@H]2c3ccccc3S[C@@H]21 480907 AGSNCUYISKMCQC-RYUDHWBXSA-N 278.296 1.847 30 40 CDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)c1cccc(F)c1 103502991 CMQAARGQRNRUFH-BXKDBHETSA-N 278.283 1.299 30 40 CDEB Cc1ccc([N+](=O)[O-])cc1NC(=O)C[n+]1ccccc1 4839096 HYJAVFZLHLZJSN-UHFFFAOYSA-O 272.284 1.829 30 40 CDEB C=CCNC(=S)N1CCC[C@@H](C(=O)OCC)C1 6463666 JCDBWXFSMMQKPJ-SNVBAGLBSA-N 256.371 1.322 30 40 CDEB COC1=CC=C[C@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 104283989 ZAWYPELGRUWVKH-RYUDHWBXSA-N 262.272 1.956 30 40 CDEB C=CCCS(=O)(=O)N(C)Cc1ccccc1O 95432935 JZBSVOWZTOAVEB-UHFFFAOYSA-N 255.339 1.730 30 40 CDEB N#Cc1cc(N)ccc1N1CCN(c2ncccn2)CC1 20135176 JTAHWWSBQNWXMS-UHFFFAOYSA-N 280.335 1.257 30 40 CDEB CC1=CC(=O)C2=C(C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 3881649 YMUOZXZDDBRJEP-XUNJKSNWSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro Cc1ccn(Cc2noc(CC(C)C)n2)c(=O)c1C#N 97375702 NELQMDCCURYOIO-UHFFFAOYSA-N 272.308 1.658 30 40 CDEB CCC12CN3CCN(CC(C3)[C@@H]1/N=C/c1ccccn1)C2 22454213 AUNUBIKTQRDULX-PQTRTQKGSA-N 284.407 1.527 30 40 CDEB CC[C@@H](NC(=O)COc1ccc(C#N)cc1)c1ncc[nH]1 97162712 GXODPGRGUFSODF-CYBMUJFWSA-N 284.319 1.928 30 40 CDEB Cc1nc(CN2CCCN([C@@H](C)CC#N)CC2)no1 75603220 GAHAEZNHKUHITF-NSHDSACASA-N 263.345 1.188 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 218142913 FSQXCUXYKLTCKP-ICCXJUOJSA-N 279.317 1.456 30 40 CDEB C=CCNC(=O)C12CCC(C(=O)NCC=C)(CC1)CC2 193670795 ZDCZDYZFICQCHH-UHFFFAOYSA-N 276.380 1.931 30 40 CDEB C=CCN(CCC(=O)NC(N)=O)Cc1cccc(C#N)c1 63300354 YCYVBYPFOHSBME-UHFFFAOYSA-N 286.335 1.131 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C=O 242722939 XYWTZZLAQQOJSK-QJPTWQEYSA-N 267.281 1.045 30 40 CDEB COc1ccccc1/C=C1\S/C(=N/CCO)NC1=O 618255329 XOIQOIGVZHNMRN-FLIBITNWSA-N 278.333 1.247 30 40 CDEB C=CCCO[C@H](C)C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 75606157 CMEBHLJHCNCIIM-KFWWJZLASA-N 296.411 1.025 30 40 CDEB CCN(Cc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 58339218 YRVBYZIFBFGLCC-CQSZACIVSA-N 278.377 1.567 30 40 CDEB N#Cc1cc(CN2CCC[C@H](OCCO)C2)ccc1F 96467054 ONJQMDFUKUTHSN-AWEZNQCLSA-N 278.327 1.671 30 40 CDEB C=CCNC(=O)c1nn(-c2ccccc2)cc1OC 14128779 KYHZCJQYHSDJKB-UHFFFAOYSA-N 257.293 1.797 30 40 CDEB CC(=O)/C(=C\N1CCCC1)c1nnnn1-c1ccccc1 16138700 HTJABOYQBMIOTE-SDNWHVSQSA-N 283.335 1.688 30 40 CDEB CC(C)=NN(C)/C=N/S(=O)(=O)c1ccccc1 17131192 PBAVEWGLZKVQDJ-FMIVXFBMSA-N 253.327 1.731 30 40 CDEB S=C(NCc1ccccn1)N/N=C/c1ccccn1 5594488 BTFYMPJMYCNLRM-LICLKQGHSA-N 271.349 1.475 30 40 CDEB C#CCn1cc(C(=O)OCC)c(=O)c2cc(F)ccc21 1888913757 CRXUVSYYZXKEGQ-UHFFFAOYSA-N 273.263 1.951 30 40 CDEB CN(C)C(=S)N/N=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C 100923226 ZJWYZMXPINIIGH-LZHRTHLCSA-N 267.398 1.804 30 40 CDEB CCCN(CC#N)CC(=O)NC(=O)Nc1ccccc1 58294599 ZCXFFKVBRVXTLG-UHFFFAOYSA-N 274.324 1.570 30 40 CDEB CNC(=S)N/N=C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1 104192045 GCFPKZRGFCISLS-FNCQTZNRSA-N 294.340 1.462 30 40 CDEB CC[C@@H](C/N=C(/N)N(C)C)Oc1cccc(F)c1 84502656 WWPHXIZHACMHIH-NSHDSACASA-N 253.321 1.859 30 40 CDEB Cc1nc2n(c1C)CCN(c1ncccc1C#N)C2 65463138 CFSNMGXZNMVXBG-UHFFFAOYSA-N 253.309 1.787 30 40 CDEB N#Cc1c[nH]c(C(=O)Oc2ccc(C(=O)NC3CC3)cc2)c1 95407081 MPLLEWJPMVURPK-UHFFFAOYSA-N 295.298 1.998 30 40 CDEB CC(C)[C@H](C#N)NC(=O)C#Cc1ccc2c(c1)OCO2 95416920 RMOSBBFNGXGGRP-LBPRGKRZSA-N 270.288 1.431 30 40 CDEB C[C@H]1CN(C(=O)CSc2ncccc2C#N)C[C@H](C)O1 7051653 RCOSAYZLRDFYDY-QWRGUYRKSA-N 291.376 1.681 30 40 CDEB CC(=O)Nc1cccc(/C(C)=N/Nc2nc(C)cc(=O)[nH]2)c1 7891601 HZCDKAYGTODORP-VXLYETTFSA-N 299.334 1.873 30 40 CDEB CC(=O)N1CCC(=NOC(=O)c2cccc(F)c2)CC1 408608957 NGQSBHSEPGLGTO-UHFFFAOYSA-N 278.283 1.981 30 40 CDEB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC[C@H]2S 32604163 GEKKIDYHNWCEGV-SNVBAGLBSA-N 266.366 1.959 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1cccc(F)c1 218654573 OIYBGDGTVSIQFH-SRVKXCTJSA-N 256.298 1.541 30 40 CDEB Cc1ccc(S(=O)(=O)O[C@@H]2CCCN(C)C2)cc1 34432790 ZCBNKLBOYPCYSS-GFCCVEGCSA-N 269.366 1.795 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)C1(C#N)C#N 218355227 UCFZAHLAQOZEMF-NEPJUHHUSA-N 278.308 1.760 30 40 CDEB N#CCn1nc(-c2ccccc2Cl)cc(C(=O)O)c1=O 225962815 IFFJLZHFNJFBTM-UHFFFAOYSA-N 289.678 1.785 30 40 CDEB C=C(C)CN(C)/C(=N\CC)NCc1nc(C2CC2)no1 97378380 VYKOBEQAROLSCM-UHFFFAOYSA-N 277.372 1.920 30 40 CDEB C[C@@H]1C[C@H]1N/C(=N/Cc1ccccc1)NCC(=O)N(C)C 97212520 URIWKVAWICUNLC-TZMCWYRMSA-N 288.395 1.218 30 40 CDEB CCC[C@H](C#N)NC(=O)CCNC(=O)OCC(F)(F)F 69453057 SNOJSWOEFKKISD-MRVPVSSYSA-N 295.261 1.473 30 40 CDEB COC(=O)c1c(N)c(C#N)c2c(c1C(=O)OC)CC(C)=C2 16607286 CWTCQHGFZCUBDK-UHFFFAOYSA-N 286.287 1.673 30 40 CDEB CC1(C)CN([C@H]2CCN(c3ccc(C#N)cc3)C2=O)CCO1 30196524 YWKWOLGFLWTDKR-HNNXBMFYSA-N 299.374 1.774 30 40 CDEB CC[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1 5969 DAWNOLJBQYLUKR-NSHDSACASA-N 261.277 1.787 30 40 CDEB C=CCOc1nc(OCC)nc(N2CCCCC2)n1 3619047 RDULHFJCAUAMQC-UHFFFAOYSA-N 264.329 1.825 30 40 CDEB Cc1nc(C(=O)N[C@H]2CCCc3c2cnn3C)ccc1C#N 24995690 YKCAGFTVUNYMEO-ZDUSSCGKSA-N 295.346 1.803 30 40 CDEB N#Cc1ccc(/C=C/C(=O)NCCNc2ncccn2)cc1 57061378 JKZQYQULUOHNFY-VOTSOKGWSA-N 293.330 1.590 30 40 CDEB NC(=S)N/N=C\c1cc(Cl)cc(Cl)c1O 56673913 JEYQVOZWSMPXNM-BASWHVEKSA-N 264.137 1.866 30 40 CDEB C#CCOc1ccc(C(=O)OCCc2cnn(C)c2)cc1 95404994 JHJHDWQHABCOSS-UHFFFAOYSA-N 284.315 1.832 30 40 CDEB N#Cc1ncn(CC(=O)N[C@H]2CCCc3ccccc32)n1 14143201 NNURAYAAUWEDBZ-ZDUSSCGKSA-N 281.319 1.344 30 40 CDEB Cc1cc(OCC(=O)N[C@](C)(C#N)C(C)C)nnc1C 71884042 URPWUFYQVOMMDT-CQSZACIVSA-N 276.340 1.527 30 40 CDEB Cc1cc(NC(=O)c2ccccn2)n(CCC#N)n1 84104655 CKXMVNJWDMPNCI-UHFFFAOYSA-N 255.281 1.753 30 40 CDEB Cc1cc(C(=O)Nc2ccc(C#N)c(C#N)c2)cc(=O)[nH]1 97047337 KFTNVCOKUFNJJM-UHFFFAOYSA-N 278.271 1.679 30 40 CDEB COCCCN/C(=N\C1CC1)NCc1nccs1 75127798 PYPUAIJAKRDLCY-UHFFFAOYSA-N 268.386 1.377 30 40 CDEB CC(C)COc1ccccc1/C=N\NC(N)=S 408602486 OQHWEAMDFOFDLY-AUWJEWJLSA-N 251.355 1.889 30 40 CDEB Cc1cc2nccn2cc1B1OC(C)(C)C(C)(C)O1 211604114 SJCZNORFFXVCQG-UHFFFAOYSA-N 258.130 1.942 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(/C=C/C(C)=O)O[C@H]3C[C@@H]12 31155069 NGAVJIMZMAIVPV-ZCYNNGMNSA-N 262.305 1.797 30 40 CDEB biogenic,in-vitro C#CC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C 83259230 WGVBLRKTVUHDAU-NSHDSACASA-N 297.351 1.814 30 40 CDEB COc1cc(OC)cc(/C(O)=N/[C@@H]2CCN(C(=N)O)C2)c1 330775508 SFLRHHHGUFYLKL-SNVBAGLBSA-N 293.323 1.575 30 40 CDEB N#Cc1nccnc1N[C@H]1CCO[C@]2(CCSC2)C1 95426386 LYFXXTLUESPQGR-GXFFZTMASA-N 276.365 1.815 30 40 CDEB CCc1nn(C)cc1C/N=C(/N)N1CCCCCC1 92854194 LWRRERAUPYAKKI-UHFFFAOYSA-N 263.389 1.673 30 40 CDEB CN(CC#N)Cc1noc([C@@H]2COc3ccccc3O2)n1 96406578 KVNCDLTZCDUNEC-LBPRGKRZSA-N 286.291 1.537 30 40 CDEB N#CC1CN(C(=O)c2cncc(Br)c2)C1 575607442 OREBTJSGKGJMDQ-UHFFFAOYSA-N 266.098 1.440 30 40 CDEB C=CCn1c(=O)n(C2CC2)c(=O)c2cc(F)c(F)cc21 820505817 MEHZUBSTHQXKPH-UHFFFAOYSA-N 278.258 1.962 30 40 CDEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCO[C@H](C)C1 19846781 SQYUNALZDNZSJK-NEPJUHHUSA-N 273.336 1.606 30 40 CDEB O=C1Nc2ccccc2[C@@]1(O)C/C(=N/O)c1ccco1 68453 RBGSZKSXKSMPHR-HNDQUVLASA-N 272.260 1.688 30 40 CDEB C[C@@H](CS)C(=O)N1c2ccccc2C[C@@H]1C(=O)O 8652535 XYVFGQVIZOKXTN-GZMMTYOYSA-N 265.334 1.595 30 40 CDEB NS(=O)(=O)N=C(Oc1ccccc1)Oc1ccccc1 34601968 URLFAYHEJINHBH-UHFFFAOYSA-N 292.316 1.704 30 40 CDEB CCO[C@H]1CC[C@H](C(=O)CC)C(C#N)(C#N)C1(C#N)C#N 5706409 VFTSBKNGFICROJ-YPMHNXCESA-N 284.319 1.848 30 40 CDEB CC(=O)/C(=C\NC(N)=S)C(=O)Nc1ccccc1C 17222329 UQSQTOQWJFPOQF-JXMROGBWSA-N 277.349 1.240 30 40 CDEB C[C@@H](C#N)CN(C)C(=O)Cc1noc2ccccc12 42460094 SHWNSXKESXPNBB-JTQLQIEISA-N 257.293 1.988 30 40 CDEB C#CCNC(=O)c1ccc(OC[C@@H]2CCCO2)nc1 244986234 JLWGEFOJJMDFPP-LBPRGKRZSA-N 260.293 1.002 30 40 CDEB O=C[C@H](/C=N/c1ccc2c(c1)OCCO2)[N+](=O)[O-] 104766309 RJTLKUAKRIMHLS-DAVUEJTQSA-N 250.210 1.004 30 40 CDEB CC(C)(C)NS(=O)(=O)CC(=O)Nc1cccc(C#N)c1 40555829 CKWRACRRQYQOMT-UHFFFAOYSA-N 295.364 1.215 30 40 CDEB Cc1cc2c(c3c1S(=O)(=O)CC3)C(=O)C=CC2=O 501868 AVCPOPUTNSIZDA-UHFFFAOYSA-N 262.286 1.260 30 40 CDEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)[C@H]1CCCO1 28327003 CTHWOYQFVAXGDP-GXFFZTMASA-N 280.349 1.404 30 40 CDEB CCN1CCN(C(=O)[C@H](C)Oc2ccccc2C#N)CC1 12815105 ZMFONCUWUGXZAU-ZDUSSCGKSA-N 287.363 1.490 30 40 CDEB N/C(=N/Cc1ccccc1)NCCCN1CCCCC1 36518395 AIHXRFYEAMDNGK-UHFFFAOYSA-N 274.412 1.967 30 40 CDEB COC(=O)[C@@H]1C[C@@]1(C#N)C(=O)Nc1ccc(C)cc1 9165431 UJFRVZKLNPSAKL-FZMZJTMJSA-N 258.277 1.636 30 40 CDEB N#CC1(NC(=O)COc2ccc(C(=O)O)cc2)CCCC1 13418689 VYAMTPDDEXXDBO-UHFFFAOYSA-N 288.303 1.716 30 40 CDEB CCOc1cc(/C=N/N2CCN(C)CC2)ccc1O 19681312 XWTPCBPKLWUWDC-RVDMUPIBSA-N 263.341 1.372 30 40 CDEB N#CC1(NC(=O)COC(=O)c2cccs2)CCCC1 5636327 WOBHFVHKCSAHTG-UHFFFAOYSA-N 278.333 1.857 30 40 CDEB C#CCNC(=O)NC[C@@H](O)c1ccc(OC(C)C)cc1 96407794 BFKWFCXPOUKNNR-CQSZACIVSA-N 276.336 1.440 30 40 CDEB C=CCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2)c1=O 96793311 VBXDDKUWRQIPNU-ZROIWOOFSA-N 293.351 1.122 30 40 CDEB C[C@H](CCS(C)(=O)=O)Nc1ccc([N+](=O)[O-])c(C#N)c1 95944347 WPTQNRJXCBWTSF-SECBINFHSA-N 297.336 1.702 30 40 CDEB Cc1cc(/C=N/NC(N)=S)c(C)n1C[C@@H]1CCCO1 409196380 ULVVVDAHZCVKCG-QNKXHIPISA-N 280.397 1.451 30 40 CDEB C[C@H](C#N)Sc1nc2ccsc2c(=O)n1C 26104362 BUTOAVRVJFKMGN-ZCFIWIBFSA-N 251.336 1.999 30 40 CDEB COC[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O 218068828 QMQSEHIODDQHAI-RDBSUJKOSA-N 295.360 1.362 30 40 CDEB CC1(C)OB(c2cc3c(cc2O)OCO3)OC1(C)C 215644133 VDFIXXZBZZGUGV-UHFFFAOYSA-N 264.086 1.420 30 40 CDEB CN(C)C(=O)[C@@H]1CCCN(c2ccc(C#N)cn2)C1 49480173 OVWKJOMMQCCDQJ-GFCCVEGCSA-N 258.325 1.258 30 40 CDEB CCNC(=NCCc1cnc(C2CC2)nc1)NCC 97229792 MIVRKZUFZWSVMQ-UHFFFAOYSA-N 261.373 1.472 30 40 CDEB CN[C@@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 53203055 FKBKZIWQGVGLHY-CQSZACIVSA-N 293.392 1.072 30 40 CDEB N#C[C@@H]1COCCN1C(=O)C[C@@H]1OCCc2ccccc21 96449679 HKGKQXMOMTVXKH-HIFRSBDPSA-N 286.331 1.441 30 40 CDEB N#CCn1nnc(-c2ccc(Br)cc2)n1 7148720 ZMEKLVGZSKKSFF-UHFFFAOYSA-N 264.086 1.626 30 40 CDEB N#Cc1c(Cl)nc2c(c1C#N)CCC2([N+](=O)[O-])[N+](=O)[O-] 19332913 NQIRIFGEKIBCDT-UHFFFAOYSA-N 293.626 1.131 30 40 CDEB COC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O 100544487 AMXHNFGHJPBXSJ-XYOKQWHBSA-N 288.097 1.700 30 40 CDEB COc1ccccc1/C=C/C=N/N1CC(=O)NC1=O 23042743 KNOUCXHAGJGZJI-SITOFEAGSA-N 259.265 1.246 30 40 CDEB COC1=C(C(=O)c2ccc(OC)c(OC)c2)COC1=O 1595299 IPWZOQOYOCSVTC-UHFFFAOYSA-N 278.260 1.344 30 40 CDEB O=[N+]([O-])c1cc(S(=O)(=O)OC[C@H]2CO2)ccc1Cl 1728513 RLSNBCGWRKVRQC-ZCFIWIBFSA-N 293.684 1.352 30 40 CDEB N#Cc1cc([N+](=O)[O-])cn(C[C@@H]2CCCCO2)c1=O 24422213 WSRGRJRCDOPODW-NSHDSACASA-N 263.253 1.197 30 40 CDEB C#CCN1CCC(C(=O)Nc2ccc(OC)cc2O)CC1 97104296 CLKOGMHTVVVCDL-UHFFFAOYSA-N 288.347 1.685 30 40 CDEB CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)nc1 3281941 ZLEBLVGPMJEGBL-UHFFFAOYSA-N 281.699 1.264 30 40 CDEB Cc1cc2n(CCC#N)c(=O)c3ccccc3n2n1 57547299 BKXTVASONHAWEN-UHFFFAOYSA-N 252.277 1.871 30 40 CDEB O=S(=O)(/N=C(\O)c1ccoc1)N1CCCCC1 48869928 KSXGLPAJOGSMSP-UHFFFAOYSA-N 258.299 1.315 30 40 CDEB N#Cc1cccnc1NC[C@H]1CCN([C@@H]2CCOC2=O)C1 65512493 QDSQFKNJNLQWHT-DGCLKSJQSA-N 286.335 1.003 30 40 CDEB N#CC1(NC(=O)CSc2nnc(N)s2)CCCCC1 5636698 DSJGZDLBZBBTSM-UHFFFAOYSA-N 297.409 1.555 30 40 CDEB COc1cn(-c2ccccc2)nc1C(=O)O[C@@H](C)C#N 7619302 RUIURUBTFIBXDV-JTQLQIEISA-N 271.276 1.950 30 40 CDEB CC(C)[C@H](C(=O)Nc1ccc(C#N)cn1)N1CCCC1=O 71804209 UPZCLIPHQOEAMC-CQSZACIVSA-N 286.335 1.539 30 40 CDEB N#Cc1ccc(N2CCn3c(nnc3C3CC3)C2)nc1 71880180 JKDNCCHGWFLHGX-UHFFFAOYSA-N 266.308 1.442 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)C1(C#N)C#N 218316051 FGRCBSZIXJWATR-OLZOCXBDSA-N 274.345 1.929 30 40 CDEB C=CC[C@@H](CC)NC(=O)N=c1ccn([C@@H](C)COC)[nH]1 390835222 GVHTYUVAKDBQCD-NWDGAFQWSA-N 280.372 1.989 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)Nc1ccc(C(N)=O)cc1 49211110 SZMSKNKSGQUZPV-JTQLQIEISA-N 274.324 1.799 30 40 CDEB NS(=O)(=O)c1ccc(-c2ccc(/C=N/O)o2)cc1 73539 KYMDYLSWIUSAIM-NTUHNPAUSA-N 266.278 1.402 30 40 CDEB Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(O)cc2)n1 312522 LZKFBXBBSFNMEO-CXUHLZMHSA-N 296.334 1.977 30 40 CDEB C[N+](C)(C)C[C@@H]1CCC[C@H](C[N+](C)(C)C)C1=NO 16953382 NGCMLQXHHINWKG-BETUJISGSA-O 257.422 1.645 30 40 CDEB NC(=S)N/N=C/c1cc2c3c(c1)CCCN3CCC2 16982431 LDVLEKDNPACMEG-CXUHLZMHSA-N 274.393 1.553 30 40 CDEB N#Cc1ncn(CC(=O)N2CCC[C@@H]3CCCC[C@H]32)n1 21914859 VRZKIKHRFCGXJX-NWDGAFQWSA-N 273.340 1.331 30 40 CDEB C=CCOC[C@H]1CN(C(=O)C(C)(C)C)Cc2nnn(C)c21 2055747914 ZFKSDMCDMRJKLG-LLVKDONJSA-N 292.383 1.490 30 40 CDEB CC(C)[C@H](Cn1ccnn1)NC(=O)c1cccc(C#N)c1 575608884 PTFWKXNYKLTKOF-AWEZNQCLSA-N 283.335 1.604 30 40 CDEB N#Cc1c(NC(=O)C2=COCCO2)sc2c1CCC2 4275426 IGKAAMXDJLNHDD-UHFFFAOYSA-N 276.317 1.935 30 40 CDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCCC1 40510964 JWCJNMUEJAINRO-UHFFFAOYSA-N 297.362 1.773 30 40 CDEB COCc1nn2c(=N)c(C#N)c[nH]c2c1-c1ccc(F)cc1 102747144 FFRWVUQTYNKASD-UHFFFAOYSA-N 297.293 1.966 30 40 CDEB CCN1CCC[C@H]1CNCc1cc(C#N)n(C)c1C 23248806 VLVOPXKEJDMYJW-AWEZNQCLSA-N 260.385 1.779 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(C)C 9155098 NLOWGBBGXCTUAS-UHFFFAOYSA-N 275.352 1.568 30 40 CDEB Nc1nnnn1/N=C/c1cc(Cl)c(O)c(Cl)c1 8569896 AXBPGCIPYJXZJA-KGVSQERTSA-N 273.083 1.150 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)N(C)C[C@@H](C)C#N 58306339 SPOJFAYUGJCZDV-NSHDSACASA-N 287.319 1.564 30 40 CDEB C[C@@H](CN/C=C1\C=CC=CC1=O)N/C=C1\C=CC=CC1=O 100798259 OWGJODGIHAHWQP-CZCVGAFGSA-N 282.343 1.712 30 40 CDEB N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1C1(C#N)CC1 16044940 YORCTZVFVZRXDA-UHFFFAOYSA-N 292.346 1.953 30 40 CDEB Cc1cc(=O)[nH]c(/N=C(\N)NCc2ccc(Cl)cc2)n1 20423480 ZPPXDYSZKXHKAF-UHFFFAOYSA-N 291.742 1.468 30 40 CDEB COC[C@@H](C)N/C(N)=N/Cc1cc(F)cc(F)c1 72272437 FSWWNCFXARURGJ-MRVPVSSYSA-N 257.284 1.404 30 40 CDEB N#Cc1csc(CN2CCCC3(C2)OCCO3)c1 97139145 JLWPATOVTDBPGA-UHFFFAOYSA-N 264.350 1.959 30 40 CDEB Cn1cc(C#N)cc1C(=O)N1CCOC[C@H]1c1cccn1C 97144037 JUUNEANTUCULGX-HNNXBMFYSA-N 298.346 1.449 30 40 CDEB CN1CCC[C@]2(C1)CN(c1cccc(C#N)c1)CCO2 63527689 QCAIHBGAQLIXRY-INIZCTEOSA-N 271.364 1.859 30 40 CDEB O=C(CO/N=C/c1ccccc1O)Nc1nccs1 36615656 RLDJSZAUYJQXOR-VGOFMYFVSA-N 277.305 1.838 30 40 CDEB CN(C)C(=NCc1ccnc(O[C@@H]2CCOC2)c1)N(C)C 252491004 LIBSNYKYIJURQS-CYBMUJFWSA-N 292.383 1.229 30 40 CDEB C=CCCC[C@@H](C)NC(=O)N1CC[C@H](S(C)(=O)=O)C1 252484014 FMDSVNHSECLPLQ-NEPJUHHUSA-N 288.413 1.560 30 40 CDEB CCOC(=O)/C(=N/Nc1cccc(F)c1)C(=O)C#N 1554503618 RYMCSJCQJITBMF-LFIBNONCSA-N 263.228 1.249 30 40 CDEB COC(=O)C1=C(C)N/C(=C/c2ccccc2F)C1=O 4115504 UXJXEKLOSMZSHS-YRNVUSSQSA-N 261.252 1.786 30 40 CDEB N#Cc1ccccc1OCC(=O)NCc1ccccn1 5688940 HPCCXTFEIHYFKR-UHFFFAOYSA-N 267.288 1.648 30 40 CDEB N#Cc1ncn(Cc2cc(F)cc3cccnc23)n1 31620075 JLIIWRZDYOVGIL-UHFFFAOYSA-N 253.240 1.885 30 40 CDEB N#CCN(CC#N)C(=O)c1ccc(Cl)cc1[N+](=O)[O-] 288697 OVAHPNYFCVVRHZ-UHFFFAOYSA-N 278.655 1.738 30 40 CDEB COCCCNC(=O)[C@H](C#N)C(=O)c1ccc(F)cc1 103502779 NTILDPCYWWFTLR-GFCCVEGCSA-N 278.283 1.301 30 40 CDEB C[C@@]1(N2CCCCC2)C[C@@]2(O)C(=[N+]1[O-])CCC/C2=N\O 100633960 DPWDKYYZDRKCND-YDKPKVKMSA-N 281.356 1.289 30 40 CDEB CC1(C(Cl)(Cl)Cl)[C@H]2O[C@@H]2C(=O)[C@@H]2O[C@@H]21 101013828 OUEPOVKTGJITIL-QDLFHSFASA-N 257.500 1.480 30 40 CDEB N#C[C@@]12C(=O)N=C(O)[C@]1(C#N)[C@@H]2C(=O)c1cccs1 36559007 XUHHHOSXNZNZJH-VTYGSRLXSA-N 271.257 1.077 30 40 CDEB CC(C)NC(=S)N/N=C1/C(=O)N(C)c2ccccc21 102977116 CFSQAYLDUBQGNM-RVDMUPIBSA-N 276.365 1.240 30 40 CDEB O=C(O)CO/N=C/c1ccc(Br)cc1 5767032 DGHXAVQKYMQCTH-VZUCSPMQSA-N 258.071 1.884 30 40 CDEB N#Cc1cccc(NC(=O)COc2nnc3ccccn23)c1 8224852 YQUVGEFGSCVOMN-UHFFFAOYSA-N 293.286 1.618 30 40 CDEB Cc1nc(CN2CCC[C@H](N[C@@H](C)CC#N)C2)no1 69518037 INQVAVSBEKHBOJ-JQWIXIFHSA-N 263.345 1.234 30 40 CDEB CCc1ccc([C@@]2(O)CC(C)=NN2C(=O)CC#N)cc1 408563606 PXKAKSQAJDZSCK-HNNXBMFYSA-N 271.320 1.916 30 40 CDEB C=CCN(CC(=O)O)C(=O)c1cncc(Br)c1 92463562 KPOHRUXADDVOLB-UHFFFAOYSA-N 299.124 1.557 30 40 CDEB N#C[C@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217996587 YOOBUDSPNVGZDG-MNOVXSKESA-N 271.725 1.388 30 40 CDEB CCOc1cc(/C=N\Nc2nncn2N)cc(Cl)c1O 35189304 WPLGAQPUBWOXNV-RZNTYIFUSA-N 296.718 1.196 30 40 CDEB N#Cc1cccnc1N1CCC[C@H]1C(=O)NCC(F)(F)F 71904100 KTUJXLHUQAWTAY-JTQLQIEISA-N 298.268 1.601 30 40 CDEB CCCN(c1ccc(N)cc1C#N)S(C)(=O)=O 223702034 RLPALOYAXUSMPD-UHFFFAOYSA-N 253.327 1.316 30 40 CDEB C[C@@H](/N=C(/O)N1CCN(C2CCC2)CC1)c1cn[nH]c1 328827806 SQQRZHCIACAEJB-LLVKDONJSA-N 277.372 1.555 30 40 CDEB CC1(C#N)CCN(/C(O)=N/CCn2ccccc2=O)CC1 329487701 GTYRHZWXRNNJSW-UHFFFAOYSA-N 288.351 1.388 30 40 CDEB COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)NO)o1 226290084 ZMMURPXXUWZLBK-UHFFFAOYSA-N 278.220 1.982 30 40 CDEB C[C@@H](/C(=N/O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O 96524479 ZNGSZSQMEQQMEE-UKMFXHQASA-N 272.282 1.206 30 40 CDEB CC(C)(C#N)c1nc(C(=O)NCc2ccc(F)cc2)no1 96449311 NCANGTGNJWQJKI-UHFFFAOYSA-N 288.282 1.940 30 40 CDEB N#C[C@H](N)C(=O)Nc1ccc(Br)cc1 90587031 SUAABKUMYHBBEU-QMMMGPOBSA-N 254.087 1.238 30 40 CDEB CN(C)C(=NCc1cc(F)cc2c1OCOC2)N(C)C 252493614 NEGKJBUODDNEPU-UHFFFAOYSA-N 281.331 1.671 30 40 CDEB CCOC(=O)C(=NNc1ccc(F)cc1)C(=O)OCC 5795754 QJAUPWCKJKMSIC-UHFFFAOYSA-N 282.271 1.720 30 40 CDEB C#CCn1ccn(-c2ccc(OCC)cc2)c(=O)c1=O 2087066794 JKFFCPSGRDGMHY-UHFFFAOYSA-N 270.288 1.031 30 40 CDEB N#Cc1ccc(CSc2nc(N)cc(N)n2)cc1 421284 DDSXPRASZXHHIR-UHFFFAOYSA-N 257.322 1.805 30 40 CDEB CCCC(=O)C1=C(N(C)C)CC(C)(C)[C@@H](C(=O)OC)C1=O 1242613 SMGOYTSDSNUSKH-CYBMUJFWSA-N 295.379 1.960 30 40 CDEB CCCCN(C)/C(=N\C)NC[C@H]1CCCN1CCOC 73112786 SWTSUGOXDYQMSH-CQSZACIVSA-N 284.448 1.405 30 40 CDEB C[C@]12CCC[C@](CC#N)(C1)N(C(N)=O)C(=O)[C@@H]2C#N 4705893 ZAZOECSXDVKNGF-XDTLVQLUSA-N 260.297 1.280 30 40 CDEB CC1=C[C@]2(C)[C@@H]3C=C(C)[C@@H]([C@H]2C(=O)C1=O)[C@](C)(O)C3=O 104371706 QAWOQTHJEHUDHC-OWWRBYITSA-N 274.316 1.233 30 40 CDEB COC(=O)/C=C\C(=O)Nc1sc(C)c(C)c1C#N 101130915 DZYWBWCEVXVQCU-PLNGDYQASA-N 264.306 1.904 30 40 CDEB Cn1cc(C#N)cc1C(=O)NC1(C#N)CCSCC1 95440091 WREXBHKEBCTLRW-UHFFFAOYSA-N 274.349 1.416 30 40 CDEB COC(=O)c1cccc(S(=O)(=O)NC(C)(C)C#N)c1C 95444323 QBRRHTVUGIYGQZ-UHFFFAOYSA-N 296.348 1.362 30 40 CDEB COC[C@@H](C)CN(C)c1nccc(C#N)c1[N+](=O)[O-] 95414960 NHOZONIATTVSLI-VIFPVBQESA-N 264.285 1.580 30 40 CDEB CN(Cc1ccc(C#N)cc1)Cc1nc(N)nc(N(C)C)n1 46528834 WSUJVLDFVIRDON-UHFFFAOYSA-N 297.366 1.023 30 40 CDEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(OC(C)C)cc1 4368053 YULGCVGZCPGMKY-OVCLIPMQSA-N 287.323 1.707 30 40 CDEB N#Cc1ccc2ncc(CN3CCOC[C@@H]3C3CC3)n2c1 93645432 SOUINIMLACGTJG-OAHLLOKOSA-N 282.347 1.817 30 40 CDEB C#CCN(C)Cc1nc([C@@H](C)OCC(C)C)no1 75006541 RNLXQHWRQGXKMJ-LLVKDONJSA-N 251.330 1.868 30 40 CDEB N#CCOC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 5970877 GSXZYJXTXRLPND-UHFFFAOYSA-N 287.319 1.997 30 40 CDEB C/N=C(/N[C@@H]1C[C@H]1C)N1CCC(OCCCOC)CC1 97021781 DSSAKEZAJLAFIC-TZMCWYRMSA-N 283.416 1.488 30 40 CDEB C[C@H]1CCCN(C[C@@H](C)NS(=O)(=O)CC2(C#N)CC2)C1 188230049 CLNLXOUBQRHQBO-QWHCGFSZSA-N 299.440 1.330 30 40 CDEB CCC(CC)CS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1[N+](=O)[O-] 79037153 WASPWQIBEULWQB-BDAKNGLRSA-N 278.330 1.374 30 40 CDEB COc1cc(NCC/N=C(\N)NC#N)c2ncccc2c1 31777935 UXSYTLSDHVWZGB-UHFFFAOYSA-N 284.323 1.041 30 40 CDEB C=CCNc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 40165641 GOLYFKWVAHNCEV-UHFFFAOYSA-N 267.292 1.707 30 40 CDEB CCN(CC)S(=O)(=O)c1cc(N)ccc1C#N 223702466 SJOCLNBTBNSGRX-UHFFFAOYSA-N 253.327 1.171 30 40 CDEB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CC#N)c2)n1 226098435 PREFSUFVFUASLX-UHFFFAOYSA-N 268.276 1.598 30 40 CDEB COc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1 97940127 LFQSOFCYBLZLOY-RUDMXATFSA-N 275.260 1.316 30 40 CDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Cn1cnc(C2CC2)cc1=O 1776001403 QPNOQIYFBUBQJI-OKILXGFUSA-N 299.374 1.830 30 40 CDEB O=C(NCC#CCN1CCCC1)NC1CCCCC1 75164660 HEZLPALVUZTFMF-UHFFFAOYSA-N 263.385 1.718 30 40 CDEB C=CCNc1nc(C(=O)OC)c(CC(=O)OC)s1 16189858 YSSTZHIOIXVGKV-UHFFFAOYSA-N 270.310 1.243 30 40 CDEB N#Cc1cc(N)c(NCCCN2CCOCC2)cc1C#N 15081010 XOJVXYYFAMRVCA-UHFFFAOYSA-N 285.351 1.146 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cnn(C)c1 40512524 IKTSNTJHMOVNDZ-JTQLQIEISA-N 270.292 1.698 30 40 CDEB N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@@H]2O)c1 52003222 ZCJLDWSXRXOGCQ-OLZOCXBDSA-N 259.309 1.983 30 40 CDEB O=c1[nH]cc(/N=C/c2cc(Cl)ccc2O)c(=O)[nH]1 349490 QGYSILWPKRLXKZ-YIXHJXPBSA-N 265.656 1.173 30 40 CDEB C[C@H]1C(=O)Nc2ccc(C(=O)C[n+]3ccccc3)cc21 103704042 QVYHEYLZSNZPOP-LLVKDONJSA-O 267.308 1.913 30 40 CDEB CC1=CC(=O)/C(=C\NC(=S)Nc2ccccc2)C(=O)O1 104301020 WFCBGIXUOYIBTL-DHZHZOJOSA-N 288.328 1.887 30 40 CDEB N#Cc1cn(C[C@@H]2CCN(c3ccccc3)C2)c(=O)nc1O 48229554 UEPRMOVNDIYVBU-GFCCVEGCSA-N 296.330 1.347 30 40 CDEB Cc1ncsc1C(=O)[C@@H](C#N)C(=O)NC1CCCC1 102708137 PYJXPPSAGFGPQM-SNVBAGLBSA-N 277.349 1.833 30 40 CDEB CC(=O)c1cc(C#N)c(SCC(=O)N(C)C)nc1C 48301343 SUIKYTDPKCHXJL-UHFFFAOYSA-N 277.349 1.645 30 40 CDEB N#C[C@@H](C(=O)c1ccc(C(N)=O)cc1)c1ccccn1 48540371 UIIPEEGBKZPTAK-GFCCVEGCSA-N 265.272 1.671 30 40 CDEB C#CCN1CCC(C(=O)Nc2cccc(C)n2)CC1 49376801 YMGJBZQXWALCRY-UHFFFAOYSA-N 257.337 1.674 30 40 CDEB N#Cc1ncn(CC(=O)N[C@@H]2CCCc3ccccc32)n1 14143200 NNURAYAAUWEDBZ-CYBMUJFWSA-N 281.319 1.344 30 40 CDEB C[C@H](N)[C@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 70173717 ZLKAVNWSXMZVKW-AAEUAGOBSA-N 293.392 1.306 30 40 CDEB N#CC1(C(=O)N[C@@H]2CC[C@@H](C(=O)O)C2)CCCC1 97039448 NLWRPDSWIOGTQA-NXEZZACHSA-N 250.298 1.440 30 40 CDEB CN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)C1(C#N)CCC1 95377681 PZOSCHQYSWOXLP-ZDUSSCGKSA-N 284.315 1.673 30 40 CDEB CCOC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218009808 WVEDPEDNPMUKOU-MELADBBJSA-N 279.361 1.743 30 40 CDEB N#Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC1 32825581 XIGJXXMXBUCTRM-UHFFFAOYSA-N 270.741 1.996 30 40 CDEB C#CC[C@H](C)NC(=O)Nc1ccc(-n2nccn2)cc1 95962258 ULCRQIGQLKAEBX-NSHDSACASA-N 269.308 1.801 30 40 CDEB C[C@@H]1C[C@@H](C)CN(C2=NC(=O)[C@@H](C#N)C3(CCCC3)N2)C1 14163104 GFBUCFKEKZWDOF-JHJVBQTASA-N 288.395 1.903 30 40 CDEB CCCn1nnc(NC(=O)c2ccc(C#N)cc2F)n1 14258568 MYEDCIRLBWLUDX-UHFFFAOYSA-N 274.259 1.346 30 40 CDEB CC#CCn1ccn(-c2ccc(F)c(Cl)c2)c(=O)c1=O 2086945990 PQMLWDSLPKMZEV-UHFFFAOYSA-N 292.697 1.815 30 40 CDEB C=CCN(c1ccc(C(=O)N(C)C)cc1)S(C)(=O)=O 581904 HIUJOTFLILUQHR-UHFFFAOYSA-N 282.365 1.340 30 40 CDEB COCCOCC(=O)N[C@H](C#N)c1ccccc1C 79049731 TWDFXMUUAFKVDY-CYBMUJFWSA-N 262.309 1.339 30 40 CDEB C[C@]1(O)CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 97145382 DGKWYPFQQCYSAW-ZDUSSCGKSA-N 261.281 1.818 30 40 CDEB N#CCC[C@H](C#N)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 105888068 DWLGCNMQPKFRMY-UTUOFQBUSA-N 257.293 1.381 30 40 CDEB CN(CCC#N)c1ccc(/C=N/N2CCOCC2)cc1 6712420 YWZBUBOJSSHPFA-GHRIWEEISA-N 272.352 1.703 30 40 CDEB O=C1Nc2ccccc2/C1=N/Nc1ncccc1[N+](=O)[O-] 8652595 PKLDOMBXKUBCHA-UHFFFAOYSA-N 283.247 1.758 30 40 CDEB COc1cc2c(cc1OC)CN(C(=O)CS)CC2 20228774 QQPSHKQLPLSFTP-UHFFFAOYSA-N 267.350 1.518 30 40 CDEB C/N=C1/SC[C@@](O)(c2cccc([N+](=O)[O-])c2)N1C 12561950 LAXVTGXYRBEFEZ-KPMWUXBGSA-N 267.310 1.404 30 40 CDEB C[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 100173600 NPSXBASVMDRWRN-VLXAULBPSA-N 280.283 1.391 30 40 CDEB CC[N+](CC)=C1SC2=CS(=O)(=O)C[C@@]2(C)S1 2405071 PJZWBVRQGOCDFZ-SNVBAGLBSA-N 278.444 1.903 30 40 CDEB CN(CC#Cc1ccc(F)cc1)C1(C(N)=O)CCCC1 93214081 ZMKISLHSNDYQJN-UHFFFAOYSA-N 274.339 1.907 30 40 CDEB CC(C)CS(=O)(=O)/N=C(\O)[C@H](C)NC(=O)C1CCC1 66232146 ZKLCSUJGTVMIOP-VIFPVBQESA-N 290.385 1.234 30 40 CDEB C=CCNC(=O)[C@@H](C)Sc1nnc2ccccn12 8245229 POIHLVZLYFYYIF-SECBINFHSA-N 262.338 1.512 30 40 CDEB CCSc1cc(C(=O)N(CC#N)CC(=O)OC)ccn1 72291707 IMYYKRMIMAMXLV-UHFFFAOYSA-N 293.348 1.332 30 40 CDEB CC[C@H](CO)NC(=O)NCc1cc(C#N)ccc1F 74808752 BTCSSISNMGXGSO-LLVKDONJSA-N 265.288 1.267 30 40 CDEB COc1cc(OC)c([C@@H](C#N)N2CCOCC2)cc1OC 37357198 HTWBFELKBXSSKJ-GFCCVEGCSA-N 292.335 1.609 30 40 CDEB C=CCO[C@@H]1C[C@@H]2CN(Cc3ccncc3)CCN2C1 96054982 UKFCDXYLROZUFX-HZPDHXFCSA-N 273.380 1.543 30 40 CDEB C=CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1ccncc1 96245860 VHVROXDKHOBPMQ-STQMWFEESA-N 271.320 1.083 30 40 CDEB C=CCN1CC[C@@]2(CCCN(C(=O)NC(C)C)C2)C1=O 96224060 FFHTZBXPCRDIEG-OAHLLOKOSA-N 279.384 1.605 30 40 CDEB CCCNC(=O)[C@@H](C)Nc1ccn(CCCC#N)n1 95417576 KEZHTMSARUEMES-LLVKDONJSA-N 263.345 1.513 30 40 CDEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccc[nH]1 253377547 XKYGKYZMSZRJBJ-QEJZJMRPSA-N 290.363 1.837 30 40 CDEB C=C(C(=O)O)[C@@H]1CC[C@@]2(C)[C@H](C(=C)CC[C@H]2O)[C@H]1O 257450468 IYJVVMXASRXTET-IHWVXMPCSA-N 266.337 1.732 30 40 CDEB biogenic,in-vitro N#Cc1cccc(C(=O)N2CC[C@H](Oc3ncccn3)C2)c1 575605096 HRAUJSMGNALIRQ-AWEZNQCLSA-N 294.314 1.642 30 40 CDEB CCN(CC)CC1=C/C(=N/O)c2cccnc2C1=O 2357711 DZIOEHKINADILA-VBKFSLOCSA-N 259.309 1.724 30 40 CDEB NC(N)=Nc1nc(-c2ccc3c(c2)OCCCO3)cs1 30005246 AXBHRLVIQYHVJY-UHFFFAOYSA-N 290.348 1.876 30 40 CDEB CC1(C)CC(=O)C2=C(C1)O[C@]1(O)C3CC[N+](C)(CC3)[C@H]1C2 542668 IBNCOQGTIBFHBE-HMCZVOIBSA-N 292.399 1.977 30 40 CDEB C#CCNC(=O)C[C@@H]1Sc2ccccc2NC1=O 22312672 PDSNDZXNVUDBAU-NSHDSACASA-N 260.318 1.239 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1ccc(F)cc1 77812 HZNXLQZLLPVEPR-NSHDSACASA-N 265.240 1.060 30 40 CDEB N#Cc1cccc(NC(=O)COC(=O)C2CCOCC2)c1 24934501 UCNRZIDFFCKLFO-UHFFFAOYSA-N 288.303 1.467 30 40 CDEB CN(CCC#N)C(=O)Cc1csc(-c2ncccn2)n1 58065602 FJATUAWUFXCPQW-UHFFFAOYSA-N 287.348 1.515 30 40 CDEB COC(=O)c1cc(CN/C(N)=N/Cc2ccco2)oc1C 58154431 ZNDWVTXPXHVRRW-UHFFFAOYSA-N 291.307 1.572 30 40 CDEB C[C@H]1O[C@@]23CCCC[C@H]2C(C#N)(C#N)[C@]1(C#N)C(=N)O3 101040233 ZZCWZTUTWMUMIA-XXSPCDMZSA-N 270.292 1.843 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCn2cccc2[C@@H]1C 28963271 HMGLZPFZZXLAST-XJKSGUPXSA-N 288.395 1.919 30 40 CDEB Cc1ccccc1N/C(N)=N\c1nc(C)c(CC#N)c(=O)[nH]1 20555605 QENSNJIGGUVZCU-UHFFFAOYSA-N 296.334 1.511 30 40 CDEB C=C(C)CN(CC)S(=O)(=O)N1C[C@H](C)O[C@H](C)C1 71826217 WOLHMWKYZVZNIO-TXEJJXNPSA-N 276.402 1.238 30 40 CDEB Nc1nc[nH]c(=O)c1/N=C/c1ccccc1[N+](=O)[O-] 17888061 XJFDARDUXRHRPK-WLRTZDKTSA-N 259.225 1.011 30 40 CDEB N/C(=N/[C@H]1C[C@@H]1c1ccc(Cl)c(F)c1)N1CCOCC1 97022736 DMKRVSZUGCQOOR-MFKMUULPSA-N 297.761 1.982 30 40 CDEB N/C(=N\C[C@H]1COC2(CCCCC2)O1)N1CCCCC1 97033814 LGRDOPWBIOAVRY-ZDUSSCGKSA-N 281.400 1.863 30 40 CDEB COC(=O)c1cccc(CN(C)Cc2ncnn2C)c1C#N 89741162 HHJRFQYRLHAREQ-UHFFFAOYSA-N 299.334 1.105 30 40 CDEB N#Cc1cc(N)c(N2CCCC2)n1C[C@H]1CCCO1 225864666 GTOMVUFBOYYXFD-GFCCVEGCSA-N 260.341 1.721 30 40 CDEB CCc1c(N)cc(C#N)n1CC(=O)N1CCCCC1 225857965 WMDDWOWJJKIMOW-UHFFFAOYSA-N 260.341 1.517 30 40 CDEB CNC(=NCc1cn(C)nc1-c1ccccc1)NC 97238497 VQZDJXJIQXLEAO-UHFFFAOYSA-N 257.341 1.382 30 40 CDEB C=CCn1nnnc1SCCC(=O)Nc1ccccc1 48873695 QZOAEULXSMNVMU-UHFFFAOYSA-N 289.364 1.980 30 40 CDEB CC(C)N(CC#CCNC(=O)[C@H]1CCCN(C)C1)C(C)C 85470538 YFDHNJAEUSDIFD-INIZCTEOSA-N 293.455 1.567 30 40 CDEB CC[C@](C)(C#N)NC(=O)[C@@H]1COc2ccccc2O1 40358276 IIBOFTFDEWIZSU-GXTWGEPZSA-N 260.293 1.635 30 40 CDEB C=CCNC(=O)Cn1cnc2sc(CC)cc2c1=O 12784136 BDOGXJKXNBZRAN-UHFFFAOYSA-N 277.349 1.323 30 40 CDEB N#CCNS(=O)(=O)c1ccc(OCC(F)F)cc1 96009588 OIPXQFJSYGKIRR-UHFFFAOYSA-N 276.264 1.132 30 40 CDEB Cc1noc2nc(C3CC3)cc(C(=O)NCC#N)c12 65596001 JRSVCFVYUIZXEJ-UHFFFAOYSA-N 256.265 1.662 30 40 CDEB O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)/N=C/c2ccco2)cc1 4765007 FIEPFRZKEMGUBW-RNRBBCFGSA-N 290.275 1.701 30 40 CDEB CCCC/N=C1\S[C@H](CC(N)=O)C(=O)N1CCCC 16810562 BRASGUKKVKTIDC-QMLLPTRZSA-N 285.413 1.762 30 40 CDEB C=CCN/C(=N\CCc1ccc(OC)cc1)NCCOC 83902800 ANSFNQDFSQJHAW-UHFFFAOYSA-N 291.395 1.605 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)CN1[C@H](C)COC[C@H]1C 75145447 UAUFWSSPWMOKEW-BZPMIXESSA-N 267.373 1.150 30 40 CDEB C#CCN1CCN(CCOc2ccc([N+](=O)[O-])cc2)CC1 89944922 LMBCNNKCFAJELW-UHFFFAOYSA-N 289.335 1.224 30 40 CDEB N#Cc1nc(NC(=O)[C@@H]2Cc3cccc(F)c3O2)[nH]c1C#N 76082706 OYUVBQFCMJZVAI-NSHDSACASA-N 297.249 1.234 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C=O 225662304 ZZGZMIFEYNRRPL-YNEHKIRRSA-N 281.308 1.435 30 40 CDEB Cc1cnc(/C(O)=N/[C@@H](CC(=N)O)C2CCOCC2)cn1 331033257 JDVSZNQAASJFBX-NSHDSACASA-N 292.339 1.810 30 40 CDEB C=CC[C@@H](C)NCc1cnc(N2CCN(C)CC2)nc1 97228139 MMLPWSHEXRMMCI-CYBMUJFWSA-N 275.400 1.283 30 40 CDEB CC(=O)N1CCC(Nc2nnc(C)c(C)c2C#N)CC1 44713830 LZWVQFVUMTUGMC-UHFFFAOYSA-N 273.340 1.388 30 40 CDEB CC(C)(C=NO)N(O)/C=C/[N+](=O)C(C)(C)C=NO 1083084131 BUCUSVRRMZPHGI-PFOSCTDNSA-O 259.286 1.405 30 40 CDEB CN(CCN1CCCC1=O)C(=O)Nc1ccc(C#N)cc1 75138245 YKXGRVWKHUXPLM-UHFFFAOYSA-N 286.335 1.644 30 40 CDEB CC[C@@](C)(C#N)NC(=O)[C@@H]1COc2ccccc2O1 40358274 IIBOFTFDEWIZSU-JSGCOSHPSA-N 260.293 1.635 30 40 CDEB COc1ccc(NCC(=O)NCCC#N)cc1OC 20045788 UWFSDMOQYPYMPX-UHFFFAOYSA-N 263.297 1.146 30 40 CDEB Cc1ccc(C(=O)N2CCC(/C(N)=N/O)CC2)s1 79840458 QZBNITAFEUMINW-UHFFFAOYSA-N 267.354 1.655 30 40 CDEB C=CCNC(=S)NS(=O)(=O)c1ccc(F)cc1 2699632 BCCAOZKPPBYGGS-UHFFFAOYSA-N 274.342 1.165 30 40 CDEB C[S+](C)CCOC(=O)C(=[N+]=[N-])c1ccc([N+](=O)[O-])cc1 16953152 QPBCREBEMJTEIP-UHFFFAOYSA-N 296.328 1.035 30 40 CDEB O=[N+]([O-])c1cccc(/C=N/CCCN2CCOCC2)c1O 6219889 BXAIHMMWSIAJQD-RVDMUPIBSA-N 293.323 1.442 30 40 CDEB Oc1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1 6227800 QBKQLNDUVGBJQB-QGOAFFKASA-N 282.347 1.943 30 40 CDEB CC1(C)OB(c2cccc(CO)c2F)OC1(C)C 208395492 PYLHOVRICBJTNE-UHFFFAOYSA-N 252.094 1.617 30 40 CDEB Cc1cc(C)cc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)c1 14206273 CPFHQCWAVZQVKZ-UHFFFAOYSA-N 284.319 1.316 30 40 CDEB O=C1CCCN1CC#CCN1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1 101115382 JSIGXBPLLLEIPY-YHUYYLMFSA-N 272.392 1.590 30 40 CDEB Cn1nccc1/C=C1\CC/C(=C\c2ccnn2C)C1=O 31823861 KOYMRYGDIXWOCV-WGDLNXRISA-N 268.320 1.984 30 40 CDEB C#CCNC(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1C 22761347 BFLLTWMOKDXVFF-OAHLLOKOSA-N 286.375 1.889 30 40 CDEB COc1ccc([C@H](CC(=O)OCC#N)NC(C)=O)cc1 23037441 UOERAQWOYQAQTH-ZDUSSCGKSA-N 276.292 1.329 30 40 CDEB COc1ccc(C(=O)/N=C(\N)n2nc(C)cc2C)cc1 6484640 UIEIRVRRFXMAJW-UHFFFAOYSA-N 272.308 1.512 30 40 CDEB N#CCSc1n[nH]c(=O)n1CCc1ccccc1 7346623 KGZJSLOWXWKRNC-UHFFFAOYSA-N 260.322 1.430 30 40 CDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1cccn1C)C2 106823184 FWAOEVFPIRTAHK-OUCADQQQSA-N 260.337 1.831 30 40 CDEB CC1=NNC(=O)/C1=N\Nc1cccc(Cl)c1C 12372447 LYDPSZLEOWMWKZ-UHFFFAOYSA-N 250.689 1.922 30 40 CDEB C#CCN1CCN(C(=O)[C@@H]2CSc3ccccc32)CC1 83812587 ZCORBTATBMDJAX-CQSZACIVSA-N 286.400 1.653 30 40 CDEB CCN(CC#N)C(=O)[C@H]1Oc2ccccc2O[C@H]1C 68915860 UNARPFROEXBLTJ-GWCFXTLKSA-N 260.293 1.587 30 40 CDEB Cc1nc(C)n(C[C@@H]2CCCN2c2ccc(C#N)cn2)n1 69632733 IHZGIVQISIAORN-AWEZNQCLSA-N 282.351 1.831 30 40 CDEB C[C@H](C/N=C(\N)N1CCCCCC1)CN1CCOCC1 97015429 LTLFQKYDAMEPRW-CQSZACIVSA-N 282.432 1.145 30 40 CDEB Cc1nccn1C[C@H]1CCCN1S(=O)(=O)CCCC#N 76050216 DVJVFNYRJZZOGY-CYBMUJFWSA-N 296.396 1.290 30 40 CDEB CC[S@@](=O)[C@@H]1CCC[C@H](Nc2cnc(C#N)cn2)C1 126508108 ROCQOTUZUSRQLD-DJHSXXLPSA-N 278.381 1.840 30 40 CDEB C=CCNc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)O 217571443 INNKUFIXXUYZIP-UHFFFAOYSA-N 296.348 1.423 30 40 CDEB CCCCCn1c(C#N)cc(N)c1N1CCN(C)CC1 225869070 NKXMMGCCICGRED-UHFFFAOYSA-N 275.400 1.884 30 40 CDEB N#CCCCS(=O)(=O)Cc1noc2c1CCCC2 190924764 KPBUYNMUZKTIJH-UHFFFAOYSA-N 268.338 1.772 30 40 CDEB CC(C)Oc1ccc(C#N)cc1NCC(=O)N(C)C 49066470 SADWZSQTIACAIQ-UHFFFAOYSA-N 261.325 1.846 30 40 CDEB N#Cc1ccc(S(=O)(=O)NC[C@H]2CCC[C@H](O)C2)cc1 95433204 SOJOIIFZPFCKAT-STQMWFEESA-N 294.376 1.388 30 40 CDEB C=C(Br)CNC1CCN(CC(=O)OC)CC1 97162190 XENNHIULRLLBDD-UHFFFAOYSA-N 291.189 1.122 30 40 CDEB CC(C)[C@H](NC(=O)Cn1cnc(C#N)n1)c1cccs1 14144457 IPSFQQJRHXPPDO-ZDUSSCGKSA-N 289.364 1.725 30 40 CDEB N#Cc1cccc(C(=O)N2CC[C@H](Oc3ccncn3)C2)c1 575605244 HYQFBWQLFOXBTC-AWEZNQCLSA-N 294.314 1.642 30 40 CDEB COc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)cc1 103502571 RGLZJNWNKBKVSS-ZDUSSCGKSA-N 272.304 1.640 30 40 CDEB CC[C@@H](CO)NC(=O)N[C@H](C)c1ccc(C#N)cc1 47602163 XBPLZIATRHUQAL-MFKMUULPSA-N 261.325 1.689 30 40 CDEB O=C1C=CC(=O)C([C@H]2OC(=O)C(Cl)=C2Cl)=C1 1591389 ZAMJDVBIKOGHKO-SECBINFHSA-N 259.044 1.235 30 40 CDEB CC1=C[C@H]2[C@@H]([C@@H]3C=C[C@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O 103054657 SYNMHQWAAMUPDP-ANTCCZRYSA-N 276.332 1.025 30 40 CDEB CC(C)[C@@H](NC(=O)c1ccco1)C(=O)N(C)C[C@@H](C)C#N 58268307 IPWPKXKYKNPBMO-WCQYABFASA-N 291.351 1.652 30 40 CDEB C[C@@H](C#N)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 3419791 FYXNZTIXNZWPCD-VIFPVBQESA-N 283.287 1.412 30 40 CDEB N#C[C@H](C(=O)c1ccc(C(N)=O)cc1)c1ccccn1 48540373 UIIPEEGBKZPTAK-LBPRGKRZSA-N 265.272 1.671 30 40 CDEB CC(C)(C)CC(=O)N1CSC[C@@H]1/C(O)=N/c1ncn[nH]1 71880155 VZAYPTQHZAOUIK-MRVPVSSYSA-N 297.384 1.730 30 40 CDEB C[C@@H](N)[C@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 70173718 ZLKAVNWSXMZVKW-YPMHNXCESA-N 293.392 1.306 30 40 CDEB C=CCN(Cc1ccccc1F)C(=O)[C@H]1CC(=O)N(C)C1 69421202 WUCCKYRJBYQWFC-ZDUSSCGKSA-N 290.338 1.819 30 40 CDEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1c(C)nn(C)c1C 660067211 MWAFGFZINHEFAF-BETUJISGSA-N 295.408 1.909 30 40 CDEB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)O)cc1 218359449 GBHQJIHZKYEXJH-SCRDCRAPSA-N 293.344 1.354 30 40 CDEB CC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 196869026 VWRXJRQTWDHWPB-UHFFFAOYSA-N 286.140 1.996 30 40 CDEB Cn1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 225870057 OCDGIAHJXPMIBV-UHFFFAOYSA-N 281.363 1.806 30 40 CDEB N#CCC[C@@H](C#N)CN1CCN(Cc2ccncc2)CC1 96489107 VOSMEZUKOTVRHI-INIZCTEOSA-N 283.379 1.643 30 40 CDEB C#CCN1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1 44756426 UXGOXFFPLMKIOE-UHFFFAOYSA-N 299.334 1.153 30 40 CDEB C/C=C/C(=O)N1CCC[C@@H](Oc2cc(C#N)ccn2)C1 575611696 GEMZBLIBERAVFJ-CXLRFSCWSA-N 271.320 1.899 30 40 CDEB C#CCNC(=O)c1ccnc(O[C@@H]2CCSC2)c1 252498315 QYGFLCZLTPOZRJ-LLVKDONJSA-N 262.334 1.329 30 40 CDEB N#Cc1cc2ccccc2nc1N1CCN(CCO)CC1 70218016 GYKLHZKZRLVHPW-UHFFFAOYSA-N 282.347 1.221 30 40 CDEB N#Cc1ccc(NC(=O)NCCn2ccnc2)cc1 30989595 XMPMQOREQQZFCC-UHFFFAOYSA-N 255.281 1.576 30 40 CDEB N#Cc1ncn(CC(=O)N2CCC[C@H]3CCCC[C@H]32)n1 21914862 VRZKIKHRFCGXJX-VXGBXAGGSA-N 273.340 1.331 30 40 CDEB C=CCNC(=O)c1ccc[n+](CC(=O)Nc2ccccc2)c1 1726166 AKZMMKKZQVLMNN-UHFFFAOYSA-O 296.350 1.529 30 40 CDEB C=C[C@H](C)NS(=O)(=O)Cc1ccccc1[N+](=O)[O-] 97115530 FVYATVUQKYLPIF-VIFPVBQESA-N 270.310 1.589 30 40 CDEB CC(C)[C@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2C 100714009 YFTCCNUPLDVNDH-UZWIWUQPSA-N 272.308 1.945 30 40 CDEB C=CC/N=C(\N)NCCCN(C)Cc1ccccc1 58064541 DVHZVEUJLMZPHX-UHFFFAOYSA-N 260.385 1.599 30 40 CDEB COc1ccccc1CNC(=O)C[n+]1ccccc1 3252096 KQICXSAFOMWTPQ-UHFFFAOYSA-O 257.313 1.299 30 40 CDEB C=CCOn1c(=O)c(-c2ccco2)[n+]([O-])c2ccccc21 2317734 UWFIHFPRQLUVPO-UHFFFAOYSA-N 284.271 1.510 30 40 CDEB C[C@H](C#N)OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 23486139 VVKKTEFPOXPWDE-SSDOTTSWSA-N 287.724 1.812 30 40 CDEB N/C(=N\OCc1ccc([N+](=O)[O-])cc1)c1ccccn1 13140546 MNLZEGLFNSDEOK-UHFFFAOYSA-N 272.264 1.827 30 40 CDEB Cc1noc(C)c1N(C)S(=O)(=O)c1cccc(C#N)c1 72306301 NUYUWFBIMJURRI-UHFFFAOYSA-N 291.332 1.988 30 40 CDEB Cc1ccc(N2CCN(CC/C(N)=N/O)CC2)cc1 67172514 VMFZBVSEZDUALA-UHFFFAOYSA-N 262.357 1.254 30 40 CDEB C#CCNC(=O)COc1ccc(Br)cc1C=O 7884373 ZODROIFZHOXJEG-UHFFFAOYSA-N 296.120 1.390 30 40 CDEB C#CCN(C(=O)COC[C@H]1CCCO1)C1CCCCC1 83812516 MQKFACAQSAGAGD-OAHLLOKOSA-N 279.380 1.977 30 40 CDEB CC(=O)c1cccc(N/N=C2\C(=O)NC(=S)N=C2O)c1 16996485 LIKNXTBBINGNLW-UHFFFAOYSA-N 290.304 1.028 30 40 CDEB N#Cc1ccc(CN2CCO[C@H](Cn3cccn3)C2)cc1 69376185 GMZOBIFLZQRBIY-INIZCTEOSA-N 282.347 1.656 30 40 CDEB CC/N=C(/NC[C@H](C)Oc1ccccc1OC)N(C)C 95406715 SEQKOQBQXYXPPN-LBPRGKRZSA-N 279.384 1.990 30 40 CDEB C#CCNC(=O)N1CCN(c2ccc(OC)cc2)CC1 9912581 SKCATFXJCZXDKW-UHFFFAOYSA-N 273.336 1.160 30 40 CDEB C=C(C)CSCC(=O)N[C@@H](C)C(=O)N1CCCCC1 89420127 BXMACIRZLCVARN-LBPRGKRZSA-N 284.425 1.813 30 40 CDEB N#CCCN(CCC#N)Cn1nnc2ccccc21 21540570 ZZUOVOOTABEMRI-UHFFFAOYSA-N 254.297 1.518 30 40 CDEB CN(Cc1cc(C2CC2)[nH]n1)c1nccnc1C#N 32517911 DEJIPPXXUJSNRM-UHFFFAOYSA-N 254.297 1.585 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1ccc(F)cc1 218651615 YBBDUTHAQPKKSK-SRVKXCTJSA-N 256.298 1.541 30 40 CDEB C=CCNC(=O)[C@@]1(C)Sc2ccccc2N(C)C1=O 40774494 NBTLVMWQCPYGJJ-CQSZACIVSA-N 276.361 1.816 30 40 CDEB Cc1noc([C@H]2COCCN2Cc2cc(C#N)cs2)n1 97103986 COESSTRKPYXIQL-GFCCVEGCSA-N 290.348 1.885 30 40 CDEB N#Cc1ccnc(N2CCC(NC(=O)C3CCC3)CC2)c1 376207357 BWOMGEZWQQUKBQ-UHFFFAOYSA-N 284.363 1.838 30 40 CDEB C#Cc1cccc(NC(=O)NC2CCN(C(C)=O)CC2)c1 43985211 QBRDQHNINDHYNL-UHFFFAOYSA-N 285.347 1.800 30 40 CDEB CNC(=O)[C@@H](C)CN(C)C(=O)Nc1ccc(CC#N)cc1 75092535 JDXRHPZKHLXZFJ-NSHDSACASA-N 288.351 1.598 30 40 CDEB C#CCN(C(=O)CNC(=O)C(C)(C)C)C1CCCC1 96462381 VOKWSXQGUJOCCQ-UHFFFAOYSA-N 264.369 1.553 30 40 CDEB COc1ccc(/C=N/[C@H]2C=CS(=O)(=O)C2)cc1 5675685 ACFDEFITIRQYTE-ZWSXMNCCSA-N 251.307 1.425 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cccc(O)c1 17023959 AWWXQDIPSLZJHT-MQKOUEBOSA-N 296.326 1.923 30 40 CDEB O=C1CN(c2ccccc2)C(=O)CN1/N=C/c1ccc[nH]1 1611025 AXMUUJXOIBVYKQ-RQZCQDPDSA-N 282.303 1.224 30 40 CDEB N/C(=N/Cc1ccccc1Cl)N1CCOCC1 252485122 GNVPIVAYTZRQFQ-UHFFFAOYSA-N 253.733 1.487 30 40 CDEB C/N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S1 5602789 LYASGAOFDWOOKS-SNVBAGLBSA-N 277.349 1.541 30 40 CDEB O=C1C(NCCCO)=C(Cl)C(=O)c2c(O)cccc21 100250115 DGOWSIGLCWAARO-UHFFFAOYSA-N 281.695 1.194 30 40 CDEB C[C@H]1CN(CC(=O)NC2(C#N)CCCCC2)C[C@@H](C)O1 40460824 NHXBRGPKLHSDKY-BETUJISGSA-N 279.384 1.438 30 40 CDEB Cc1nnc(NC(=O)c2ccc(C#N)c(C)n2)s1 31877580 DQCKZLIVNZXHHN-UHFFFAOYSA-N 259.294 1.674 30 40 CDEB N#Cc1ccc(-c2nnc(SCC(N)=O)o2)cc1 1378655 MCMYYYPISZXARZ-UHFFFAOYSA-N 260.278 1.186 30 40 CDEB C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(C)c(OC)c1 7166836 SSQSXMUIBAYCOF-LLVKDONJSA-N 277.320 1.851 30 40 CDEB N#Cc1ccccc1CN1CCN(c2cnccn2)CC1 27633458 JOFFDPKYLKJVEO-UHFFFAOYSA-N 279.347 1.670 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)c1sccc1-n1cnnn1 58406386 UMUIHYDWDILMNN-SECBINFHSA-N 290.352 1.346 30 40 CDEB C=CCSCC(=O)NCCCc1nnc2n1CCCC2 95451073 OYXDFHSZRNMCNL-UHFFFAOYSA-N 294.424 1.582 30 40 CDEB C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1C(=O)[C@H]3O[C@]3(C)[C@@H]12 102853425 IQFFYNSHANWLIR-RCPXOHARSA-N 260.289 1.551 30 40 CDEB C=CCNC(=O)[C@@H](C)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 110662687 UQKDFNHIKZSGDL-FXUDXRNXSA-N 291.439 1.483 30 40 CDEB C#CCOC(=O)c1cccc(CS(C)(=O)=O)c1 61144916 JDNWHPUZDWVLEH-UHFFFAOYSA-N 252.291 1.021 30 40 CDEB N#Cc1ccc(NCc2nnc3ccccn23)nc1 48399077 MFKVSXXJAXGBIR-UHFFFAOYSA-N 250.265 1.608 30 40 CDEB N#Cc1ncn(CC(=O)N[C@@H](c2ccccc2)C2CC2)n1 27723478 NXCZUFBQMWTAQL-HNNXBMFYSA-N 281.319 1.417 30 40 CDEB O=c1[nH]c2ccccc2c(=O)n1/N=C/c1cccc(O)c1 6025763 YYXLXDFCJILTNB-CXUHLZMHSA-N 281.271 1.278 30 40 CDEB N#Cc1csc(C(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)c1 95412494 FLDKCSGRJUWAQQ-MNOVXSKESA-N 289.360 1.503 30 40 CDEB COc1ccc(-c2cnc3c(C#N)cnn3c2N)cc1OC 9420908 WLFLJIDQOFCIFI-UHFFFAOYSA-N 295.302 1.867 30 40 CDEB COC[C@H](O)CN(C)c1c(F)cc(C#N)cc1F 90794544 SZGAEMULGDFKEE-SECBINFHSA-N 256.252 1.280 30 40 CDEB CCCCCCC[C@@H](O)CCCC(=O)OC[C@@H](O)CO 85808820 KCEQGTJBAICOKH-KGLIPLIRSA-N 290.400 1.775 30 40 CDEB endogenous,in-man C#CCNC(=O)[C@H]1CCCN(c2nc3ccccc3n2C)C1 72389599 HWOZKYHQVFHQBP-ZDUSSCGKSA-N 296.374 1.539 30 40 CDEB Cc1ccnc(N2CCN(C3(C#N)CCN(C)CC3)CC2)c1 70503657 XEODRNQEVWBRPK-UHFFFAOYSA-N 299.422 1.500 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C#N)CO 225650816 FOVKLPXDQKYJKZ-HZSPNIEDSA-N 279.361 1.398 30 40 CDEB N#CCN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 225822000 KBWAPVJFQNJWKE-UHFFFAOYSA-N 298.346 1.443 30 40 CDEB C[C@H](NCC#N)c1ccc(S(C)(=O)=O)c(F)c1 96491976 RNZJLZMEYLTIPL-QMMMGPOBSA-N 256.302 1.403 30 40 CDEB CC(C)[C@H](C#N)N1CCN([C@@H]2Cc3ccccc3[C@H]2O)CC1 253369950 KKIKNKLWQKJVKW-FGTMMUONSA-N 299.418 1.810 30 40 CDEB CC[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCS1 76072081 QHVZCXRYSFVFRZ-OCCSQVGLSA-N 281.425 1.622 30 40 CDEB CN(CCCc1n[nH]c(N)c1C#N)c1ccncc1Cl 89346093 LMLUPRFDLVZZTN-UHFFFAOYSA-N 290.758 1.981 30 40 CDEB CCOc1ccc(/C=N/NC(N)=S)cc1OC 6079369 FYMXZRNFKOXQDA-NTUHNPAUSA-N 253.327 1.261 30 40 CDEB N#CCc1nc(O)nc(Nc2nc3ccccc3[nH]2)n1 5204676 FGXQDUGADYQYPR-UHFFFAOYSA-N 267.252 1.263 30 40 CDEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3cc[nH]n3)[C@@H]2C1 1565554801 FMCORTXLPYVPJI-YUTCNCBUSA-N 291.351 1.232 30 40 CDEB Cc1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1 596053770 QMXMOODVOCDAHW-UHFFFAOYSA-N 293.374 1.979 30 40 CDEB CCc1nc(NCCO)c(C#N)c2c1COC(C)(C)C2 13509887 FWSVNATTZCUJKR-UHFFFAOYSA-N 275.352 1.771 30 40 CDEB CCOC(=O)[C@H](C#N)C(=N)[C@@H]1CC(C)(C)OC1=O 1716482 PVHVCJQQLRUQHN-JGVFFNPUSA-N 252.270 1.051 30 40 CDEB C[C@H](O)CN1CCN(Cc2cccc(C#N)c2)C[C@H]1C 106840874 CJRLAPDNDYVLPR-KGLIPLIRSA-N 273.380 1.445 30 40 CDEB Nc1ccc(S(=O)(=O)NN=C2CCCCC2)cc1 4367042 SNZFMGIPXRZFTA-UHFFFAOYSA-N 267.354 1.867 30 40 CDEB CCCCCC/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 104384235 OIZHTLIILAFLPD-OGKBCBIYSA-N 276.336 1.881 30 40 CDEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cccc(C#N)c1 20503762 MEKZMTYOESBGFQ-OKZBNKHCSA-N 279.387 1.991 30 40 CDEB biogenic,in-vitro C#CCN(Cc1ccc(F)cc1)C(=O)[C@H]1COCCO1 65767953 KDZNJNKHZIZKQO-CQSZACIVSA-N 277.295 1.203 30 40 CDEB N#C[C@@H]1COCCN1C(=O)c1ccc2[nH]ccc2c1 96449659 AQJAEXNCJHNGFL-GFCCVEGCSA-N 255.277 1.532 30 40 CDEB COC[C@H](C)N/C(N)=N/Cc1ccccc1N1CCCC1 71847248 QBRMBTHDJNWCIL-ZDUSSCGKSA-N 290.411 1.726 30 40 CDEB CO[C@H]1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 70009242 PMPYFRFNTRPCCI-AWEZNQCLSA-N 294.376 1.499 30 40 CDEB Cc1nnc(N2CCC[C@@H]2Cn2cccn2)c(C#N)c1C 69696864 WKLDOAJYTBBSIV-CYBMUJFWSA-N 282.351 1.831 30 40 CDEB CS(=O)(=O)N1CCCN(c2ccc(C#N)cc2F)CC1 69743165 KUQUEOHGIFIQPR-UHFFFAOYSA-N 297.355 1.169 30 40 CDEB CCn1c(=C(C#N)C#N)s/c(=C\c2cccc(F)c2)c1=O 96851408 SDRHUXQAUOUQFR-QPEQYQDCSA-N 299.330 1.095 30 40 CDEB C[C@@H](C#N)N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1 97086122 ZWJWZTMWURVMAH-WDEREUQCSA-N 253.346 1.840 30 40 CDEB C=CCNC(=O)NC1(c2noc(CC)n2)CCCC1 97011179 BTPYMSAMDFOEIY-UHFFFAOYSA-N 264.329 1.887 30 40 CDEB C=C(C)CSCC(=O)N[C@H](C(=O)NC)c1ccccc1 89914064 DCGPDSWEVHEZAW-AWEZNQCLSA-N 292.404 1.899 30 40 CDEB CN(C)c1ccc(/C=N\n2cnnc2)cc1[N+](=O)[O-] 32110925 XXGKIAWLEUYHAV-NSIKDUERSA-N 260.257 1.135 30 40 CDEB N=C(N/N=C\c1ccc(Br)cc1)N[N+](=O)[O-] 31947647 YIPIPMRBZHDVDN-WZUFQYTHSA-N 286.089 1.089 30 40 CDEB C=CCN1CC[C@]2(CN(c3ncc(C)cn3)C[C@H]2C)C1=O 96201679 CLTQASZIYQCMQK-CZUORRHYSA-N 286.379 1.646 30 40 CDEB C=CC[C@]1(C#N)CN(C(=O)c2ccccc2)CC1=O 255188613 KOEMIZOQFXZVCO-HNNXBMFYSA-N 254.289 1.798 30 40 CDEB C=CCOCCCC(=O)N1C[C@@H](C)OCC1(C)C 91119304 VGBCTZOWJNLJTG-GFCCVEGCSA-N 255.358 1.995 30 40 CDEB C[C@H](CN1CCCCC1)NS(=O)(=O)CC1(C#N)CC1 188215351 RYSNUZBUAVOECL-GFCCVEGCSA-N 285.413 1.084 30 40 CDEB S=C(N/N=C\c1ccccn1)N/N=C\c1ccccn1 5086656 AEFUBJQHGKHVCN-CQRYCMKKSA-N 284.348 1.309 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)[C@H](O)C(=C)[C@@H]3C[C@@H]12 5341451 IHJJQRWGZDGKAE-DMWPXEFISA-N 264.321 1.182 30 40 CDEB CN/C(S)=N/N=C\c1cccc(OC)c1OC 12635734 QAABYMNKRKXORU-QPEQYQDCSA-N 253.327 1.543 30 40 CDEB CN(Cc1cnn(C)c1)C(=O)c1cccc(C#N)c1 24472605 ISARTUPGIQYZQA-UHFFFAOYSA-N 254.293 1.564 30 40 CDEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1C[C@H]1CCCO1 12416267 DZKKMQVJNPNRFL-SNVBAGLBSA-N 298.346 1.254 30 40 CDEB CCC(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 78784051 LUXDGQXDGBQTSR-UHFFFAOYSA-N 255.281 1.675 30 40 CDEB C=CCO[C@H](C)n1c(C)c(Br)c(=O)[nH]c1=O 1633324 PKARWJLDVIHUAW-SSDOTTSWSA-N 289.129 1.329 30 40 CDEB C=CCNC(=O)CCc1nc(-c2ccc(OC)cc2)no1 2354701 CFFWJWMROBGWQE-UHFFFAOYSA-N 287.319 1.980 30 40 CDEB CO/N=C/Nc1nc2nccc(-c3ccc(F)cc3)n2n1 5320056 YQEWKBKXSKZMES-UHFFFAOYSA-N 286.270 1.932 30 40 CDEB C#CCN(CC#CC)S(=O)(=O)Cc1cccc(C#N)c1 96428581 KXMWLUBNEMNZMW-UHFFFAOYSA-N 286.356 1.347 30 40 CDEB N#CC1(C(=O)NC[C@H](O)c2cccs2)CCCC1 89799941 XXBMXBWRBKKVRS-JTQLQIEISA-N 264.350 1.982 30 40 CDEB N#C[C@@H]1COCCN1C(=O)c1c(F)c(F)cc(F)c1F 98019169 UKXGMMLOOLZCOB-ZCFIWIBFSA-N 288.200 1.608 30 40 CDEB N#Cc1cccc(OCCN2CCc3cncnc3C2)c1 69489533 RUNJZMHLFJMRKV-UHFFFAOYSA-N 280.331 1.785 30 40 CDEB Cc1ccccc1[C@@]1(C)C[C@@H]1/N=C(/N)N1CCOCC1 97012249 WDZZLVJLVIGWSN-GOEBONIOSA-N 273.380 1.672 30 40 CDEB CC(C)(C)n1ncn(Cc2cc(F)ccc2C#N)c1=O 97378370 IRZIABGMBICGGX-UHFFFAOYSA-N 274.299 1.859 30 40 CDEB O=C1CN(C(=O)C#Cc2ccccc2)[C@H]2CCCC[C@@H]2N1 89821592 PENKIVHWHVAVJW-GJZGRUSLSA-N 282.343 1.308 30 40 CDEB COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409365941 ZTIFMGYGOGUMQK-UHFFFAOYSA-N 295.298 1.993 30 40 CDEB COc1ccc(/C=N\Nc2nc(C)cc(=O)[nH]2)cc1OC 31667476 ISRIRLDNPXNRBQ-NVNXTCNLSA-N 288.307 1.542 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C#N 218414217 KOILCMMVQXPUNI-UTUOFQBUSA-N 284.768 1.462 30 40 CDEB C=CCNC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 72242283 GJPZZVFFIZADHT-TZMCWYRMSA-N 276.311 1.647 30 40 CDEB Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(C#N)C(=O)O)cc1 217985402 JYJWTVQPCDCLRM-ZYHUDNBSSA-N 265.290 1.136 30 40 CDEB C=CCS(=O)(=O)c1ccc(OCC(=O)O)cc1 218302970 QVWPHDYFHUUPJQ-UHFFFAOYSA-N 256.279 1.110 30 40 CDEB CC(C)(C)OC(=O)N1CCC[C@H](COCC=O)C1 96675803 DIOSHNTXPLOIBB-NSHDSACASA-N 257.330 1.849 30 40 CDEB CC[C@@H](/C(=N/O)c1ccc(C)cc1)S(C)(=O)=O 96524567 GPURTYDGPWAFIT-UMAGAQSHSA-N 255.339 1.997 30 40 CDEB CC(C)[C@@H](CCO)NC(=O)NCc1cccc(C#N)c1 73629754 CAUOTTDODYQHKR-CQSZACIVSA-N 275.352 1.764 30 40 CDEB CCOC(=O)[C@@H](Cc1c[nH]c2cc(OC)ccc12)[N+](=O)[O-] 1772715341 ZTBNIWUERXKFSU-CYBMUJFWSA-N 292.291 1.927 30 40 CDEB CC1=NNC(=O)/C1=N\OC(=O)Nc1ccc(Cl)cc1 16161072 AUIAXNJXWQQVMI-UHFFFAOYSA-N 280.671 1.750 30 40 CDEB CC[C@]1(C)NC(=O)N(/N=C/c2ccccc2O)C1=O 3527551 LODIGOARRIKPSG-JGWKKKPCSA-N 261.281 1.447 30 40 CDEB C=CCNC(=O)CSc1nc(C)c(C)c(C)n1 6602188 OQKCHZXFZPXFJP-UHFFFAOYSA-N 251.355 1.796 30 40 CDEB N#Cc1ccc(N2CCC(NC(=O)C3CC3)CC2)nc1 30524739 XXOARBDIUUBHMH-UHFFFAOYSA-N 270.336 1.448 30 40 CDEB C=CCNS(=O)(=O)C[C@]12CC[C@@H](CC1=O)C2(C)C 100918726 LNSYCMJYJFCXAD-GXFFZTMASA-N 271.382 1.487 30 40 CDEB CC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N 33040729 IBNXWGAEMDGMNI-UHFFFAOYSA-N 283.335 1.395 30 40 CDEB CCOC(=O)c1ccc(Cn2ccc(C)c(C#N)c2=O)o1 97114917 ODOGZXAWKPBTAW-UHFFFAOYSA-N 286.287 1.846 30 40 CDEB C=CCNC(=S)N1CCN(c2ccccc2OC)CC1 4364470 QMTABOVFMNJVMH-UHFFFAOYSA-N 291.420 1.878 30 40 CDEB N#Cc1cccc(NC(=O)c2ccc(-n3cnnn3)cc2)c1 25134865 YTMMTKZVSPTGBP-UHFFFAOYSA-N 290.286 1.786 30 40 CDEB C[C@H]1CCCC[C@H]1OCCn1cc(C#N)c(O)nc1=O 48229565 XTVGYFWMWIGBQH-CMPLNLGQSA-N 277.324 1.416 30 40 CDEB C[C@H](C#N)OC(=O)c1cccc(S(C)(=O)=O)c1 3409760 PJMURWWEMMMOJG-MRVPVSSYSA-N 253.279 1.159 30 40 CDEB C[C@@H]1C[C@H]1/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1 97001300 RZDZUCWISAOHAE-GHMZBOCLSA-N 282.388 1.262 30 40 CDEB Cc1ccnc(S(=O)(=O)/N=C(\O)c2ccc(C)o2)c1 72283436 DUXIUWBCWYGGJJ-UHFFFAOYSA-N 280.305 1.985 30 40 CDEB C=CCN(CC1CC1)C(=O)c1n[nH]cc1[N+](=O)[O-] 96487100 QWFJMNVXUMHMBC-UHFFFAOYSA-N 250.258 1.356 30 40 CDEB CCN1CCC[C@@H]1CNC(=O)c1ccc(C#N)cc1 7960757 PUFDSHPULZIQLZ-CQSZACIVSA-N 257.337 1.772 30 40 CDEB COc1ccc([C@H](C#N)NC(=O)[C@H]2CCOC2)c(OC)c1 71847791 BCPAVDBBYORJCC-GWCFXTLKSA-N 290.319 1.421 30 40 CDEB CC(C)(C)[S@](=O)CCNC(=O)C1(C#N)CCCC1 71900276 ZMRWNDHTUIZIFW-SFHVURJKSA-N 270.398 1.734 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccco1 408918583 MEKQNZDKKXZBLP-SNIKSBKOSA-N 282.299 1.667 30 40 CDEB Cc1ccc(NN=C2C(=O)OC(C)(C)OC2=O)cc1 1584296 VZJSAKVZPZKCRZ-UHFFFAOYSA-N 262.265 1.599 30 40 CDEB biogenic C=CCNC(=S)Nc1cc(C(=O)O)cc(C(=O)O)c1 216930786 AIZOLWYQUWYBHH-UHFFFAOYSA-N 280.305 1.555 30 40 CDEB CCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@@H]1C 225858860 CBBOJLYXXCLVEI-NSHDSACASA-N 274.368 1.905 30 40 CDEB C=CCCO[C@H](C)C(=O)NC1(C#N)CCN(C)CC1 95381657 PSRWNCJESPJBKR-GFCCVEGCSA-N 265.357 1.072 30 40 CDEB N#Cc1c(F)cccc1NCC1(O)CCS(=O)(=O)CC1 95400847 RNTYBDGJDLYHQU-UHFFFAOYSA-N 298.339 1.049 30 40 CDEB CNC/C(Cl)=N/S(=O)(=O)c1ccc(C)cc1 8034772 KPTLQKCMVDTPPR-RAXLEYEMSA-N 260.746 1.540 30 40 CDEB in-vitro C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)O)S1)c1ccc(C)o1 4351525 IJSPRUOPSUHKRI-CULDGANSSA-N 295.320 1.374 30 40 CDEB C=CCNC(=O)Cc1cc(Cl)c2c(c1)OCCO2 21972886 CSYKLUVBNBCXNG-UHFFFAOYSA-N 267.712 1.956 30 40 CDEB C[C@@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1 36240655 JTPAQECQCXIIIR-SSDOTTSWSA-N 277.349 1.824 30 40 CDEB Cc1ccc(OC[C@H]2CCN(c3ccc(C#N)nc3)C2)nn1 1888844243 JCQTVXJIGKWUKZ-ZDUSSCGKSA-N 295.346 1.957 30 40 CDEB C#CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 8225238 FMCMOUKKZKZLLN-UHFFFAOYSA-N 279.239 1.497 30 40 CDEB COC(=O)[C@H]1C(=O)/C(=C(/C)NC(C)C)C(=O)CC1(C)C 100281813 QQANRLCGFBTMCB-UCQJPZFISA-N 281.352 1.616 30 40 CDEB CN(C)S(=O)(=O)c1ccc2oc(SCC#N)nc2c1 20893067 QXOFQBYUWHUBON-UHFFFAOYSA-N 297.361 1.694 30 40 CDEB C[C@]12CN(/N=C/c3ccccn3)[C@]3(C(N)=O)C[C@@H]1CC[C@@]23C 100920491 ALEAAHWQTUYBPS-VEUCXRPJSA-N 298.390 1.782 30 40 CDEB N#Cc1cc(F)c(NCCCn2cncn2)c(F)c1 58280420 JJLPVCVFFZRQAJ-UHFFFAOYSA-N 263.251 1.930 30 40 CDEB COc1ccc(-c2cnc3c(C#N)cnn3c2N)cc1 2508394 AWCYDLLKZINFDU-UHFFFAOYSA-N 265.276 1.859 30 40 CDEB CCOc1ncnc2c1CN(c1ncccc1C#N)CC2 97201853 SFUVSHONHMUJOT-UHFFFAOYSA-N 281.319 1.705 30 40 CDEB N#Cc1c[nH]c(C(=O)Nc2ccc3[nH]nnc3c2)c1 84489941 AYMRLDNXZVUFFI-UHFFFAOYSA-N 252.237 1.410 30 40 CDEB CC(=O)c1ccccc1NCC(=O)N(CCC#N)CCC#N 75572112 LFVIOYPTCVMAJA-UHFFFAOYSA-N 298.346 1.957 30 40 CDEB N#CCc1nc2ccc(Br)cc2c(=O)[nH]1 5626285 SGSPRKJTAXCQDE-UHFFFAOYSA-N 264.082 1.752 30 40 CDEB C=CCNC(=O)[C@@H]1C=CCN1C(=O)c1ccc(OC)cc1 12141861 VEHJMEVGCQKQTM-AWEZNQCLSA-N 286.331 1.378 30 40 CDEB CCOC(=O)C/C(=N\Nc1ccccc1N)C(=O)OCC 16682257 CGIIYJFQJOIHQE-SFQUDFHCSA-N 293.323 1.553 30 40 CDEB C=CCNC(=O)[C@@H](C)OC(=O)c1cc(C)oc1C 24223742 FXDAGRKNKCHNHI-SNVBAGLBSA-N 251.282 1.744 30 40 CDEB C=C(C[C@@H]1C[C@@H](C)C(=O)O1)C(=O)C[C@@H]1COC(=O)C1=C 2332243323 FJGPZLIEQBFBHO-YUSALJHKSA-N 278.304 1.573 30 40 CDEB CC(C)N1C(=O)C[C@@H](Nc2ncc(C#N)cc2Cl)C1=O 101455172 UNUDJEZMZMGTTC-SNVBAGLBSA-N 292.726 1.554 30 40 CDEB C[C@H]1CN(CCNC(=O)c2ccc(C#N)cc2)C[C@H](C)O1 22612138 FTJDTUTZBPXXEL-STQMWFEESA-N 287.363 1.397 30 40 CDEB Cn1c(=O)oc2cc(Nc3nccnc3C#N)ccc21 76924570 GIFNKZWUURVFGY-UHFFFAOYSA-N 267.248 1.537 30 40 CDEB CCN(CC#N)C(=O)[C@H]1CN(Cc2ccccc2)CCO1 78097870 PEGVKZKLXRMXIF-OAHLLOKOSA-N 287.363 1.259 30 40 CDEB C=CC/N=C(/NCCC(=O)NC(C)C)NC1CCCC1 78752065 TWWMQTUYRANKON-UHFFFAOYSA-N 280.416 1.565 30 40 CDEB C=CCOC(=O)c1ccccc1C(=O)OC[C@H]1CO1 1609017 OFILZJAFGRGHDE-SNVBAGLBSA-N 262.261 1.585 30 40 CDEB CN(C(=O)CN1CCC(c2cc[nH]n2)CC1)C(C)(C)C#N 58416280 HBPVTTNOLKUAJR-UHFFFAOYSA-N 289.383 1.350 30 40 CDEB Cc1[nH]c2nc(-c3ccncc3)nn2c(=O)c1CCC#N 10338651 UFIVWDDKLLCGJH-UHFFFAOYSA-N 280.291 1.244 30 40 CDEB C#CCN(C(=O)c1ccc(=O)n(C)n1)C1CCCCC1 49429707 WUEAYWQNXWKGCN-UHFFFAOYSA-N 273.336 1.188 30 40 CDEB O=C(Nc1cccnc1)/C(=N/O)C(=O)c1ccccc1 6508315 YGTFPZMWQMOGLG-SFQUDFHCSA-N 269.260 1.733 30 40 CDEB CN1C(=O)/C(=N/N2C(=O)CSC2=S)c2ccccc21 5554625 FTVCRNFHPYKWIQ-JLHYYAGUSA-N 291.357 1.227 30 40 CDEB CCS[C@@H]1C(C(=O)C2CC2)=C(CC(=O)O)C(=O)N1C 62716275 IWONXWVSWXFHGN-CYBMUJFWSA-N 283.349 1.288 30 40 CDEB C=C(Cl)CN(C)CC1CCN(CC(=O)NC)CC1 71915957 HQBUFYZFXNPIFP-UHFFFAOYSA-N 273.808 1.129 30 40 CDEB C=CCn1c(SCC(N)=O)nnc1C1CCCC1 16991090 JQBUSIHYSZXZLL-UHFFFAOYSA-N 266.370 1.699 30 40 CDEB COC(=O)/C=C(\N)C(F)(F)C(F)(F)C(F)(F)F 17992837 ADUVQDXZSJUGJY-IHWYPQMZSA-N 269.116 1.835 30 40 CDEB COCCN(C(=O)c1cnccn1)c1ccc(C#N)cc1 76023124 KNVDXARHRHRJCY-UHFFFAOYSA-N 282.303 1.641 30 40 CDEB CCOC(=O)[C@]1(C#N)CC[C@H](S(=O)(=O)CC)C1 217943641 PFZKIOQZKIKZRB-GXSJLCMTSA-N 259.327 1.047 30 40 CDEB Cc1oc2nc[nH]c(=O)c2c1C(=O)Nc1cccc(C#N)c1 30057660 SJLLXDGJRCLAQI-UHFFFAOYSA-N 294.270 1.949 30 40 CDEB C=CC[C@H](CC(=O)N(C)C)NC(=O)OC(C)(C)C 72482034 SHXJVJLEGHGZOI-SNVBAGLBSA-N 256.346 1.934 30 40 CDEB CN(CCC#N)C(=O)CNc1cc(F)c(F)cc1F 97236917 LZBDDQZZWUQWNW-UHFFFAOYSA-N 271.242 1.888 30 40 CDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccccc2C(=O)O)C1=O 3528350 JZYRZIYTLIAGAB-VLHYRRCOSA-N 289.291 1.439 30 40 CDEB C=CCNC(=O)N1CC[C@@H]2CN(c3ccccn3)C[C@@H]21 1889122626 OBEAZKAMMMNXLP-OLZOCXBDSA-N 272.352 1.488 30 40 CDEB N#Cc1ccc(N2CCN(c3ccccn3)CC2)nc1 19433599 ONQTVRRHXFQNNC-UHFFFAOYSA-N 265.320 1.675 30 40 CDEB C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@@H]12 4982970 ZVLOPMNVFLSSAA-AJWFLLARSA-N 262.305 1.246 30 40 CDEB C[C@@](C#N)(CCC(=O)O)/N=N\[C@@](C)(C#N)CCC(=O)O 100029313 VFXXTYGQYWRHJP-QAARUPQSSA-N 280.284 1.733 30 40 CDEB N#Cc1ccc(/C=C/C(=O)N2CCC[C@@H](O)C2)cc1 35187133 MCUVOWYIQNXOLN-HSBSLETESA-N 256.305 1.555 30 40 CDEB N#Cc1ccc(/C=C/c2cnc(N3CCOCC3)nc2)nc1 44977998 SIQVBNRFDSEFLD-DUXPYHPUSA-N 293.330 1.750 30 40 CDEB O=C(O/N=C1\CCCc2nonc21)c1ccccc1 59488900 WFGVOQWCAVQHON-GXDHUFHOSA-N 257.249 1.967 30 40 CDEB C#CCNC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C 45903192 VLIXJXKUEQGZRH-CYBMUJFWSA-N 273.336 1.582 30 40 CDEB C#CCN1CCC(C(=O)Nc2ccc(C)cn2)CC1 48707544 ILRDQZDAHOMGTR-UHFFFAOYSA-N 257.337 1.674 30 40 CDEB Oc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1O 4979686 HCPDZCCXEOUOJA-AWNIVKPZSA-N 264.672 1.987 30 40 CDEB C=CCN(CC=C)C(=O)CN1CCCN(CC)CC1 69666018 ZDLWABOEKRQKHM-UHFFFAOYSA-N 265.401 1.215 30 40 CDEB O=c1[nH]c2ccccc2c(=O)n1/N=C/c1ccc(O)cc1 8914452 DNFHMXRBWQAULZ-CXUHLZMHSA-N 281.271 1.278 30 40 CDEB O=c1[nH]ncc(N/N=C\c2ccc(O)cc2)c1Cl 95663273 CZJVWQCNRVOKSU-ACAGNQJTSA-N 264.672 1.575 30 40 CDEB C#Cc1cc(F)c(NC(=O)NCCC(=O)N(C)C)c(F)c1 95977123 SIOAUQZIHFHKDJ-UHFFFAOYSA-N 295.289 1.546 30 40 CDEB C/N=C(\NCCCOCc1ccco1)NCC[C@H](C)OC 89895448 ROLGUGSZCZFAOX-ZDUSSCGKSA-N 297.399 1.776 30 40 CDEB N#Cc1nn(CC(F)F)cc1I 72339307 NOTLBDJJJVZQRP-UHFFFAOYSA-N 283.019 1.624 30 40 CDEB N#Cc1ccc(-c2cc(N3CCNCC3)n[nH]2)cc1 62669867 ZJGWGTLVERFCOW-UHFFFAOYSA-N 253.309 1.358 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C#N)C(=O)O 218021076 MAGZZDGIZDVTJF-GMXVVIOVSA-N 279.317 1.182 30 40 CDEB C=CCNC(=S)Nc1nc(Cl)cc(OC)n1 225926259 CLKPTJRCCOVJTD-UHFFFAOYSA-N 258.734 1.611 30 40 CDEB N#Cc1cccnc1N1CCC(C(=O)NC2CC2)CC1 48625965 ZTCYTBNLRDGPNA-UHFFFAOYSA-N 270.336 1.448 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@H]1C=O 225664545 VVACXPSTSWILHC-HBNTYKKESA-N 258.726 1.666 30 40 CDEB CO[C@H](CNS(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C 96444306 ZTMVVUFOEQWZTJ-CYBMUJFWSA-N 296.392 1.898 30 40 CDEB COC(=O)N1CC[C@@H](Nc2ccc(C#N)cc2F)C1 96429732 QULYYOHOMQACSY-SNVBAGLBSA-N 263.272 1.950 30 40 CDEB C=CCNC(=O)[C@H](C)n1cc(COc2ccccc2)nn1 257173394 LWOKVVROVCEWDH-LBPRGKRZSA-N 286.335 1.720 30 40 CDEB Cn1cccc1/C=N/n1c(S)nnc1-c1ccncc1 1248573 HEGFYCBOVCFHKL-OQLLNIDSSA-N 284.348 1.850 30 40 CDEB Cc1ccc([N+](=O)[O-])c(OCC(=O)NCCC#N)c1 16124991 CCMYFDOIIWCFMA-UHFFFAOYSA-N 263.253 1.312 30 40 CDEB Cc1ccccc1OC[C@H]1Cc2c(nc(N)c(C#N)c2N)O1 20389855 SDYKVPDVLMSCES-SNVBAGLBSA-N 296.330 1.809 30 40 CDEB CNC(=O)[C@@H](C#N)C(=O)c1cccc(OC(F)(F)F)c1 101671878 XFRVGHNJUDILSB-VIFPVBQESA-N 286.209 1.654 30 40 CDEB C=CCNC(=O)[C@H](C)Nc1ccc(NC(=O)COC)cc1 32771678 PTVOSRVJLHWFKE-NSHDSACASA-N 291.351 1.374 30 40 CDEB CSc1nc(N)nc(SCC(C)=O)c1C#N 496247 MPWJARHBHBINET-UHFFFAOYSA-N 254.340 1.333 30 40 CDEB C=C[C@H](C)NC(=S)NNc1nc(C)ncc1C 3130156 KCTSRWKCPWTYRO-QMMMGPOBSA-N 251.359 1.459 30 40 CDEB Cc1cccc(-n2ccn(CC#N)c(=O)c2=O)c1C 4569940 QPIBEUPHBJJVOP-UHFFFAOYSA-N 255.277 1.140 30 40 CDEB N#Cc1cnn(C(=O)C2=NO[C@H](c3ccccc3)C2)c1N 57556822 SNSCBQHYBPQLRK-LBPRGKRZSA-N 281.275 1.495 30 40 CDEB CCOc1ncccc1C(=O)Nc1c(C#N)cnn1C 11226427 KVIWUUHLXWYSGX-UHFFFAOYSA-N 271.280 1.338 30 40 CDEB COC(=O)/C=C\c1nn(-c2ccccc2)nc1C#N 13475824 SEADVYAKQRFMAU-FPLPWBNLSA-N 254.249 1.325 30 40 CDEB C=CCS(=O)(=O)NC(=O)C1C[C@H](C)C[C@@H](C)C1 96003053 ZPLKZCGWMSUINF-NXEZZACHSA-N 259.371 1.691 30 40 CDEB CN1N=C(N)/C(=N/Nc2c(Cl)cccc2Cl)C1=O 6056573 MSTPCZQNEKHHJT-NVNXTCNLSA-N 286.122 1.506 30 40 CDEB Cn1nccc1C[C@@H](C=O)CNC(=O)OC(C)(C)C 98095853 JYPVVDBCJZRICL-SNVBAGLBSA-N 267.329 1.302 30 40 CDEB Cn1cc([C@@]2(C)CN(c3ccc(C#N)cn3)CCO2)cn1 98020233 LMVLOJFGVHPJQS-OAHLLOKOSA-N 283.335 1.439 30 40 CDEB CNS(=O)(=O)C[C@@H]1CCCN1c1cccc(F)c1C#N 96455849 VSSBAWGECKXWRF-JTQLQIEISA-N 297.355 1.215 30 40 CDEB CN(c1ccccn1)S(=O)(=O)c1ccc(F)c(C#N)c1 69328233 CPCJPXAMLWMLOE-UHFFFAOYSA-N 291.307 1.917 30 40 CDEB C#CCN1CCC(C(=O)N2CCC(C#N)CC2)CC1 95957149 XNCBVVYUSBLAEG-UHFFFAOYSA-N 259.353 1.094 30 40 CDEB Cc1ccc(F)c(N2CCC[C@H](NC(=O)CC#N)C2=O)c1 97097442 GTZSNKRLOYVBIC-LBPRGKRZSA-N 289.310 1.659 30 40 CDEB N#Cc1ccc(CCC(=O)N[C@@H]2CCc3nccn3C2)cc1 97197598 ALBUGARMVCTERN-OAHLLOKOSA-N 294.358 1.819 30 40 CDEB COc1ccc(CN[C@@H]2CCCC[C@@H]2C(N)=O)cc1C#N 97113840 UXULABPTBVCQQJ-UONOGXRCSA-N 287.363 1.701 30 40 CDEB C[C@H](C#N)Oc1ccc(CNC[C@H]2CN(C)CCO2)cc1 75584173 WVQZTZPBQLHKPV-CJNGLKHVSA-N 289.379 1.398 30 40 CDEB CCOC(=O)CNc1cc(C(F)(F)F)cnc1C#N 95829750 GZGRFQYAPUQDOI-UHFFFAOYSA-N 273.214 1.947 30 40 CDEB CC1(C)OB(C2=COCC3(C2)OCCO3)OC1(C)C 606302403 KKEREXZHOUDDHE-UHFFFAOYSA-N 268.118 1.665 30 40 CDEB N#Cc1cccc(C(=O)NCCCOC[C@H]2CCCO2)c1 55146972 LLPWKFKVMAYHJW-OAHLLOKOSA-N 288.347 1.874 30 40 CDEB COCCN1[C@H]2CC[C@H]1CN(C(=O)C1(C#N)CCCC1)C2 2055746146 RFLVFFITWIFTDH-KBPBESRZSA-N 291.395 1.392 30 40 CDEB CC1(C)CC(=O)C2=C(C1)O[C@]1(O)C3CC[N+](C)(CC3)[C@@H]1C2 542666 IBNCOQGTIBFHBE-PIZUAMGESA-N 292.399 1.977 30 40 CDEB CC(C)NC(=S)N/N=C/c1cccc(O)c1O 3270441 RXPOEHRABMCCGW-WUXMJOGZSA-N 253.327 1.304 30 40 CDEB COc1cc(/C=N/c2nc[nH]n2)c(O)c([N+](=O)[O-])c1 6453559 QYCXYBGABBVBDY-NYYWCZLTSA-N 263.213 1.178 30 40 CDEB N#Cc1ccc(C(=O)N[C@@H](C(N)=O)c2ccc(F)cc2)cc1 97380152 HUEBGDARXGFSIO-CQSZACIVSA-N 297.289 1.654 30 40 CDEB CCOC(=O)/C(=C/Nc1ccc(OC)cc1)[N+](=O)[O-] 2381261 WEJBDCUMAXBTRW-FLIBITNWSA-N 266.253 1.788 30 40 CDEB C=C(Br)CNC(=O)c1ccc2[nH]nnc2c1 49297640 AQEVFHNXZIGCRE-UHFFFAOYSA-N 281.113 1.596 30 40 CDEB CNC(=O)[C@H](C#N)Cc1c[nH]c2cccc(C(=O)OC)c12 49550194 YEMBVMNDCOHRIE-VIFPVBQESA-N 285.303 1.383 30 40 CDEB C[n+]1ccccc1[C@@H]1CCCC/C1=N\NC(N)=S 13686204 RUWVOGUYRTZNEA-YMQUWAGYSA-O 263.390 1.358 30 40 CDEB C=CCN1C(=O)C(=O)N(CC2CCCCC2)C1=O 6590372 RNVFLINRMOSKCH-UHFFFAOYSA-N 250.298 1.544 30 40 CDEB N#CCOC(=O)CCc1cnn(-c2ccccc2)c1 16257450 GRHMVQGEHBSLAY-UHFFFAOYSA-N 255.277 1.872 30 40 CDEB COCc1nc(/C(O)=N/S(=O)(=O)CC2CC2)cs1 73539244 LSJDDBXZXISABV-UHFFFAOYSA-N 290.366 1.334 30 40 CDEB N#CCN(CC#N)C(=O)C1=NO[C@@H](c2ccccc2)C1 71185702 WCAMYPBPXQNANG-CYBMUJFWSA-N 268.276 1.380 30 40 CDEB C=CCSCC(=O)NCCCNc1ccccn1 72285508 HEZHIAGXNVXXPI-UHFFFAOYSA-N 265.382 1.919 30 40 CDEB C[C@H](C[S@](C)=O)N(C)Cc1cc(F)ccc1C#N 97161740 MEFNTDLELFITDU-MLCYQJTMSA-N 268.357 1.896 30 40 CDEB CC(=O)Oc1ccc(/C=N/n2c(C)nnc2S)cc1 408855453 DIHMRDQVEZBYIK-NTUHNPAUSA-N 276.321 1.683 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O 218421430 YCMZQHZMGAQGRY-TUAOUCFPSA-N 283.736 1.559 30 40 CDEB C=CCCS(=O)(=O)N1CCCC[C@H]1C(=O)CC 185937771 OIRVPLOBZVVCDT-NSHDSACASA-N 259.371 1.726 30 40 CDEB C/C(O)=N/S(=O)(=O)c1cnn(Cc2ccccc2)c1 96452601 JMDYOOBDEIFKKH-UHFFFAOYSA-N 279.321 1.597 30 40 CDEB C=CCO[C@@H]1CN(C(=O)c2ccco2)[C@@H]2CCCO[C@H]12 96042360 HKFYDXHONOLBJA-BNOWGMLFSA-N 277.320 1.854 30 40 CDEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1cnn(C)c1 248159760 XCFCLMVDODEXQW-XHSDSOJGSA-N 291.395 1.602 30 40 CDEB O=C1CCS/C(=N\N=C\c2ccc(F)cc2)N1 103955 FSKFJQHDZSVZJH-NTUHNPAUSA-N 251.286 1.769 30 40 CDEB Cc1nc(-c2ccc(F)cc2)n(CC#N)c(=O)c1CCO 952874621 IJTMSYLUMDXEIP-UHFFFAOYSA-N 287.294 1.416 30 40 CDEB CCN/C(S)=N\N=C\c1ccc(OC)c(O)c1 6296286 ZYVRZSVPFSUVBM-NTUHNPAUSA-N 253.327 1.630 30 40 CDEB N#Cc1nccnc1N[C@@H]1CCN(C2CCOCC2)C1 1889064696 LZYNLPKRMQVGEP-LLVKDONJSA-N 273.340 1.013 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N[C@@H]1CCS(=O)(=O)C1 5930064 WDNMSRNWYIHIOM-SECBINFHSA-N 281.293 1.065 30 40 CDEB C=CCOn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21 1872586 DWAJIUMVUHRJGT-UHFFFAOYSA-N 294.310 1.917 30 40 CDEB N#Cc1cnn(-c2ccccc2)c1/N=C/N1CCOCC1 505612 JNKAEZHVEALICS-SFQUDFHCSA-N 281.319 1.736 30 40 CDEB CC(=O)N[C@H](C(=O)OCc1ccc(C#N)cc1)C(C)C 12345262 HXMSWBGJGUXFTE-AWEZNQCLSA-N 274.320 1.762 30 40 CDEB C[C@H]1CN(C(=O)COc2cccc(C#N)c2)C[C@@H](C)O1 12772316 APEAFXUIXLPIGM-TXEJJXNPSA-N 274.320 1.573 30 40 CDEB Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C#N 3444202 GMUDVXJENDWVAA-UHFFFAOYSA-N 262.254 1.141 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccco1 408918580 MEKQNZDKKXZBLP-ARFNZGECSA-N 282.299 1.667 30 40 CDEB Cc1cc(C)cc(/N=C2\NC(=O)[C@H](CC(=O)O)S2)c1 4690157 MDTOYMOPZGTEMM-JTQLQIEISA-N 278.333 1.997 30 40 CDEB C=C(Br)CN(C)[C@H](C)[C@@H](C)S(C)(=O)=O 71904933 ISPNRNUCBYXTSG-RKDXNWHRSA-N 284.219 1.648 30 40 CDEB Cc1nc2n(n1)C[C@@H](Nc1ncccc1C#N)CC2 72288430 YUHAOWIAFITQSK-NSHDSACASA-N 254.297 1.280 30 40 CDEB COCCNc1ccc(CNC(=O)C(C)(C)C#N)cc1 76017048 KZXHOUXFINPWNA-UHFFFAOYSA-N 275.352 1.911 30 40 CDEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1cccc(F)c1 55226605 WPXKYMFOTMALLE-IACUBPJLSA-N 298.277 1.014 30 40 CDEB C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)/C=C(\C)CC[C@H]1O 33899711 KNEQPJSDSYNUHP-ZZLSRXNBSA-N 264.321 1.492 30 40 CDEB biogenic,in-vitro CO[C@@]1(C)C[C@@H](NS(=O)(=O)CCCCC#N)C1(C)C 74975631 ORIYUBOPAPVMED-YPMHNXCESA-N 288.413 1.803 30 40 CDEB COC(=O)N1C(C)=C[C@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 45069402 JYWGUCJBMKUHHT-VXGBXAGGSA-N 293.286 1.594 30 40 CDEB CC(C)S(=O)(=O)N(C)C(=O)c1cccc(CC#N)c1 83779442 ZJLQOVXHVHAKRI-UHFFFAOYSA-N 280.349 1.563 30 40 CDEB CCCCN/C(O)=N/S(=O)(=O)c1ccc2c(c1)CCO2 40116178 VDXJFJZNNRDXLU-UHFFFAOYSA-N 298.364 1.614 30 40 CDEB N#Cc1ccc(N[C@H]2CCC[C@H]2C(N)=O)c([N+](=O)[O-])c1 89768270 WQXPEMWIWAJLKA-ZJUUUORDSA-N 274.280 1.532 30 40 CDEB CCOC(=O)C/C(C)=N/NS(=O)(=O)c1ccc(C)cc1 16932950 OKOCJGPSMJXEBE-SDNWHVSQSA-N 298.364 1.602 30 40 CDEB C/C(CC(=O)Nc1cccc(C)c1C)=N/NC(N)=S 17211530 OXIDOPDFTGMABS-SXGWCWSVSA-N 278.381 1.841 30 40 CDEB C[C@@H](C#N)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 5428189 IGNQUQZEAGHQQA-ZETCQYMHSA-N 289.259 1.752 30 40 CDEB C#CCNC(=O)[C@H]1CCn2c(C(=O)c3ccccc3)ccc21 1177720286 NOQAXJWNSMBQGP-AWEZNQCLSA-N 292.338 1.956 30 40 CDEB C/C(N)=C1/C(=O)c2ccccc2S(=O)(=O)N1C(C)C 20622919 CIAHYAAHYPDGCD-FMIVXFBMSA-N 280.349 1.472 30 40 CDEB Nn1cnnc1N/N=C/c1c(Cl)cccc1Cl 4217062 KHCYGOIWSWLPNL-YIXHJXPBSA-N 271.111 1.745 30 40 CDEB in-man C=CCNC(=O)COC(=O)c1cc(OC)c(C)c(OC)c1 6566245 JZLQEYUFLAFDEE-UHFFFAOYSA-N 293.319 1.471 30 40 CDEB CC[C@H](C[C@@H](C)CO)NC(=O)COc1cccc(C#N)c1 95443447 TZEFXQLNPGYMDP-TZMCWYRMSA-N 290.363 1.850 30 40 CDEB N#CCCN1CCN(c2ncc(Br)cn2)CC1 45944844 CNSSKHXSSGBCBG-UHFFFAOYSA-N 296.172 1.275 30 40 CDEB CCOC(=O)C1=C(Nc2cccc(OC)c2)OCC1=O 102905093 FJRLVLJZASXGCA-UHFFFAOYSA-N 277.276 1.481 30 40 CDEB CCc1nn2c(N)c(C#N)nnc2c1-c1ccc(OC)cc1 9287669 QLDMDIKYMNBFTC-UHFFFAOYSA-N 294.318 1.816 30 40 CDEB N#Cc1ccc(Cl)cc1NCC1(C(N)=O)CCOCC1 91483258 SVMRAQHXFAGHKO-UHFFFAOYSA-N 293.754 1.906 30 40 CDEB C=CCCOCC(=O)N1CCCC[C@H]1Cn1cccn1 71865352 FLFBBALUNGKYSU-AWEZNQCLSA-N 277.368 1.857 30 40 CDEB C[C@H](C#N)Oc1ccc(CNCCn2cccn2)cc1 69846427 MFABRZLVTGBVGF-CYBMUJFWSA-N 270.336 1.964 30 40 CDEB Cc1nnc(NCCc2c(C)nn(C)c2C)c(C#N)c1C 84057885 GDVAFZLVYTYLGV-UHFFFAOYSA-N 284.367 1.970 30 40 CDEB Cc1nsc(N(C)CCCc2n[nH]c(N)c2C#N)n1 89721338 DHETWWANMHSTAN-UHFFFAOYSA-N 277.357 1.093 30 40 CDEB CN1CCN(C(=O)/C=C\C(=O)c2ccccc2)CC1 31961606 PMCKEXXXACICST-FPLPWBNLSA-N 258.321 1.200 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)C=O 218462779 IMLPHWDQHQIESY-UPJWGTAASA-N 297.763 1.949 30 40 CDEB C#CCOc1c(OCC)cc([N+](=O)[O-])cc1C(=O)O 225282991 MAFGDVIHALQEDT-UHFFFAOYSA-N 265.221 1.704 30 40 CDEB Cc1cccc(/N=C(\N)Nc2ccc([N+](=O)[O-])cn2)n1 225232773 DPAPCENELUGGGP-UHFFFAOYSA-N 272.268 1.752 30 40 CDEB CSc1ncc(-c2nnsc2C(=O)OCC#N)cn1 223857445 ZTRJIJCWDMVGAI-UHFFFAOYSA-N 293.333 1.397 30 40 CDEB O=C(/C=C\c1ccc(Cl)cc1)ON1C(=O)CCC1=O 97940129 YFTIPTZTHRBWKW-BAQGIRSFSA-N 279.679 1.960 30 40 CDEB CCn1nnnc1/N=C(\O)c1ccc([N+](=O)[O-])c(Cl)c1 514934 ZMGJECBDKWHZGN-UHFFFAOYSA-N 296.674 1.891 30 40 CDEB C=C1[C@@H](O)C[C@@H]2[C@H](O)[C@@]3(C)CCC(C)(C)[C@@H]3[C@@]12O 5410984 MSSZYRMGVCIJLX-YRLDTQBMSA-N 252.354 1.472 30 40 CDEB O/C(=N\c1c[n+](N2CCOCC2)no1)C1CCCCC1 5784106 AJPLPOWGYORUIF-UHFFFAOYSA-O 281.336 1.099 30 40 CDEB in-man O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(O)c1 4305405 AWWXQDIPSLZJHT-HTYHXWPKSA-N 296.326 1.923 30 40 CDEB 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CDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1csc(C)n1 107251633 VGAYUIJMRGYYBB-QWHCGFSZSA-N 277.393 1.813 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc[nH]1 100316692 IDVPYOMTLIJLIY-IOGXFFKGSA-N 281.315 1.402 30 40 CDEB COc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1O 3894803 PRGVDEHDHMGCEQ-BLLMUTORSA-N 284.279 1.513 30 40 CDEB CN(C)c1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1 4063173 GGGQWIAICGUXJU-FBCYGCLPSA-N 281.323 1.865 30 40 CDEB CCS(=O)(=O)CC(=O)Nc1sc2c(c1C#N)CCC2 64680085 CGMHJMUTWYCAOH-UHFFFAOYSA-N 298.389 1.482 30 40 CDEB Cc1ccc(S(=O)(=O)N(CC#N)C2CC2)c(F)c1 65611186 FAMVYDSEXQRJTD-UHFFFAOYSA-N 268.313 1.811 30 40 CDEB CCC[C@@H](C#N)NC(=O)CNC(=O)CC(C)(C)C 69382269 PUSBASLJBKTSHF-JTQLQIEISA-N 253.346 1.347 30 40 CDEB N#Cc1ccncc1NC1CCN([C@H]2CCOC2)CC1 91744567 HKNXDQPZEDEPTN-AWEZNQCLSA-N 272.352 1.618 30 40 CDEB COC[C@H](C)N1CCN(c2cccc(F)c2C#N)CC1 69896204 BUEUBNYHEYHBIX-LBPRGKRZSA-N 277.343 1.854 30 40 CDEB COCc1cc(C)nc(Sc2nnc(C)n2N)c1C#N 408998100 KBQRAJAXVDIIQH-UHFFFAOYSA-N 290.352 1.173 30 40 CDEB C=CCn1nc(C)c(CCC(=O)NC[C@@H]2CCCO2)c1C 72242977 JKHVVUPUUSDQRU-AWEZNQCLSA-N 291.395 1.914 30 40 CDEB N#Cc1ccc(F)cc1Cn1nnnc1-c1ccncc1 97377179 PNGKYQGGTDSTNR-UHFFFAOYSA-N 280.266 1.794 30 40 CDEB C#CC(C)(C)OC[C@@H](O)CN1CCC(C(=O)OCC)CC1 96305976 JHADRHCNTUDHJO-AWEZNQCLSA-N 297.395 1.051 30 40 CDEB C#CCNC(=O)COc1ccc(CC)cc1[N+](=O)[O-] 71908701 IDZYFOGRHNSSLB-UHFFFAOYSA-N 262.265 1.285 30 40 CDEB N#C[C@@H](c1cccc(Br)c1)N1CCNCC1 19272800 RLYXNVNKALGHIG-LBPRGKRZSA-N 280.169 1.919 30 40 CDEB CNC(=O)C1CCN(C(=O)c2ccc(C#N)cc2)CC1 12100688 QVQTWTAQELYYER-UHFFFAOYSA-N 271.320 1.156 30 40 CDEB C#CCNC(=O)CNC(=O)Nc1cc(Cl)ccc1C 51584570 FRGXAACXCFZKQJ-UHFFFAOYSA-N 279.727 1.519 30 40 CDEB C[C@H]1CCC[C@@H](OCC(=O)NC2(C#N)CCN(C)CC2)C1 79034509 AGWHEIKWZFLFCQ-UONOGXRCSA-N 293.411 1.686 30 40 CDEB C#CCN1C(=O)C2(OCCO2)c2cc(Cl)ccc21 3213422 ZNAMWYSAIMRXRB-UHFFFAOYSA-N 263.680 1.519 30 40 CDEB N#C[C@H](C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCOCC1 106773419 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COc1ccnc(NC(=O)c2ccc(C#N)cn2)c1 89986445 UGNIDCYGAMCVFF-UHFFFAOYSA-N 254.249 1.609 30 40 CDEB C=CCNC(=O)C(=O)Nc1cccc(-c2n[nH]c(C)n2)c1 76018203 BEMQCDNSXZIMEU-UHFFFAOYSA-N 285.307 1.021 30 40 CDEB CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1ccc(N(C)C)cc1 408731868 QFSRALVCKXBXGS-AWEZNQCLSA-N 288.351 1.556 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)CO 225650984 UJLSAFIAEVIAHP-SDDRHHMPSA-N 285.752 1.353 30 40 CDEB CO[C@H]1CCC[C@@H]1C/N=C(\N)N1CCCCCC1 195549348 QARFKTDXACVBOW-OLZOCXBDSA-N 253.390 1.992 30 40 CDEB N#CCN1CCC[C@]2(C[C@H](Oc3cccnc3)CO2)C1 96073647 FWDOELACOYYOFV-GJZGRUSLSA-N 273.336 1.607 30 40 CDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1cccc(C)c1 96524539 AGYMJWJNJNEVRV-AGKQBQDBSA-N 255.339 1.997 30 40 CDEB C[C@@H]1COC2(CCN(c3nccnc3C#N)CC2)O1 77986309 WJQNPHRTEJNJCA-SNVBAGLBSA-N 260.297 1.080 30 40 CDEB Cc1noc(Cl)c1CCC(=O)N1CCOC[C@@H]1C#N 76042322 UFUYDBORUBOOFG-VIFPVBQESA-N 283.715 1.320 30 40 CDEB CCN(CCO)C(=O)c1c(F)cc(C#N)cc1F 95439336 SJKVJXQLJFSYKZ-UHFFFAOYSA-N 254.236 1.291 30 40 CDEB CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)C(C)=O 123776 HWDVKOKROKJIQO-IZZDOVSWSA-N 262.261 1.951 30 40 CDEB COc1ncc(C(C)=O)cc1B1OC(C)(C)C(C)(C)O1 306466390 KPNQXYDRLYFZCH-UHFFFAOYSA-N 277.129 1.592 30 40 CDEB C=CCN(C(=O)Oc1ccccc1)[C@@H]1CCS(=O)(=O)C1 5613099 PIZVJYNISHMDEP-GFCCVEGCSA-N 295.360 1.861 30 40 CDEB CCCCOc1ccc(/C=N/N2CC(=O)NC2=O)cc1 8216604 OICGUVHUYYQNHV-OQLLNIDSSA-N 275.308 1.751 30 40 CDEB NC(N)=N/N=C(/CC(=O)c1ccccc1)c1ccccc1 5584404 HGVQBLOLUXEAMW-RGEXLXHISA-N 280.331 1.937 30 40 CDEB C=CCNC(=O)N1CC[C@@H](COc2ccc(C)nn2)C1 1888853129 WJXOQVBLQLLGGY-GFCCVEGCSA-N 276.340 1.381 30 40 CDEB N#Cc1ccc(N2C[C@@H]3CCN(C(=O)C4CC4)[C@H]3C2)nc1 1889096210 GUAQCSQYFFBOOO-KBPBESRZSA-N 282.347 1.400 30 40 CDEB C=CCN1CCOCC2(CCN(C(=O)C3(F)CC3)CC2)C1 1565550838 GQRZIKJCUSOKQM-UHFFFAOYSA-N 296.386 1.616 30 40 CDEB COc1cnc(O[C@@H]2CCN(c3ccc(C#N)cn3)C2)nc1 2086884450 VETMTDIUMUOFDD-GFCCVEGCSA-N 297.318 1.410 30 40 CDEB N#Cc1c(CN2CCC(C(N)=O)CC2)cn2ccccc12 32871586 WGYBHODNZNDJNN-UHFFFAOYSA-N 282.347 1.508 30 40 CDEB Cc1occc1C(=O)[C@@H](C#N)C(=O)NC[C@H]1CCCO1 103502304 MACVILFHAPAQNZ-ZYHUDNBSSA-N 276.292 1.206 30 40 CDEB C[C@H](NC(=O)CON=C1CCC2(CC1)OCCO2)C1CC1 54232055 FHPYTDUOQDUVJG-NSHDSACASA-N 296.367 1.591 30 40 CDEB CN(C)CCCNC(=O)COc1ccc(C#N)cc1 19432604 CZFRKLBCDVLMTR-UHFFFAOYSA-N 261.325 1.005 30 40 CDEB Cn1c2ccccc2n2c3nc(C#N)c(C#N)nc3c(C#N)c12 118751 RERURSHSFQDGJT-UHFFFAOYSA-N 297.281 1.989 30 40 CDEB C[C@@H](OC(=O)c1cnccn1)C(=O)Nc1cccc(C#N)c1 6486272 SWWOWNTZPVMWRS-SNVBAGLBSA-N 296.286 1.532 30 40 CDEB Cn1cc(C#N)cc1C(=O)OCCN1CCSCC1 89754984 FNFKDCILFOAHDK-UHFFFAOYSA-N 279.365 1.102 30 40 CDEB C#CCCCOC(=O)CCn1nnc2ccccc2c1=O 59892878 AULULQXNVDSZRI-UHFFFAOYSA-N 285.303 1.138 30 40 CDEB CCN(CC(=O)NCCC#N)Cc1cccc([N+](=O)[O-])c1 48054336 WCAZZWXCSSMBFF-UHFFFAOYSA-N 290.323 1.447 30 40 CDEB N#CCn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21 409039603 CTFSFVYPMGMAOH-YRNVUSSQSA-N 266.260 1.345 30 40 CDEB Cc1ncc(CO)c(/C=N/Nc2ccccn2)c1O 3924405 AXYVDYNCJHNSMD-FRKPEAEDSA-N 258.281 1.429 30 40 CDEB C=C(C)[C@]1(O)C[C@]2(C)C(=CC1=O)CC[C@H](O)[C@H]2C 13486060 SFNQVDIXXKZSCB-UEEZHKSASA-N 250.338 1.990 30 40 CDEB biogenic CCOc1ccc2c(c1)CCCN2S(=O)(=O)CC#N 95439690 VXRUQGMUOWXTFX-UHFFFAOYSA-N 280.349 1.691 30 40 CDEB N#Cc1ccc(NC[C@@H](O)COCC2CC2)c(F)c1 71899534 FVPAQJYKMATMQY-GFCCVEGCSA-N 264.300 1.897 30 40 CDEB N#CCN(C(=O)C1CCN(c2ncccn2)CC1)C1CC1 68230778 WEVHIYGIQJXHST-UHFFFAOYSA-N 285.351 1.208 30 40 CDEB C=CCNC(=O)NC[C@H](O)COCc1ccc(OC)cc1 69203818 JZJLYMSSEDWVIL-ZDUSSCGKSA-N 294.351 1.058 30 40 CDEB N#Cc1ccsc1C(=O)N[C@H](CO)Cc1ccccc1 97032314 IRWKESNCCMOQIH-ZDUSSCGKSA-N 286.356 1.953 30 40 CDEB C#CCOc1cccc(COC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1 72270460 MWZUDNNDWVVXOP-OLZOCXBDSA-N 275.260 1.407 30 40 CDEB CCOC(=O)c1sc(N=C(N)N)nc1-c1ccccc1 20019164 VJTDRUNGAZKTJU-UHFFFAOYSA-N 290.348 1.892 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N 218318109 CXCDZQGYXJZECS-MNOVXSKESA-N 280.736 1.884 30 40 CDEB C=CCNC(=O)[C@H]1C[C@@H]1c1ccc2c(c1)OCCO2 80345194 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KYFDZLFAMJLBDD-JPIZVMMOSA-N 256.356 1.841 30 40 CDEB CC(=O)C1=C(C)NC(=N)N[C@H]1c1ccc([N+](=O)[O-])cc1 408732085 RQPLPZNJPYPZSI-LBPRGKRZSA-N 274.280 1.626 30 40 CDEB N=C1NNC(=N)C1=NNc1ccc(Cl)cc1Cl 4477383 JTDJFYVYKRCVEG-UHFFFAOYSA-N 271.111 1.824 30 40 CDEB COc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1OC 6441679 YKJXRXICNLXMEC-KYJZABPNSA-N 283.349 1.310 30 40 CDEB N#Cc1c(F)cccc1N1CCN(c2ncccn2)CC1 7147516 YDMKHNGYYMYQQS-UHFFFAOYSA-N 283.310 1.814 30 40 CDEB C=CCN(CC=C)C(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1 8218915 SPAZGQPYHGHIBK-GFCCVEGCSA-N 264.369 1.834 30 40 CDEB C#CCNC(=O)NCCc1coc(-c2ccccc2)n1 69630761 GLNCINUQKBRZRG-UHFFFAOYSA-N 269.304 1.817 30 40 CDEB Cc1cc(C)n2nc(Sc3nccnc3C#N)nc2n1 72082168 VYMJRJGQXMVQDE-UHFFFAOYSA-N 283.320 1.554 30 40 CDEB N#C[C@@H](C(=O)CCn1cc([N+](=O)[O-])cn1)c1ccccn1 76020507 PRTJYVNLBVAJOP-LLVKDONJSA-N 285.263 1.453 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C#N 218412420 RMWHGAKCUVVXSA-WOPDTQHZSA-N 284.768 1.462 30 40 CDEB N#Cc1cnc(N2CC[C@@H](N3CCOC3=O)C2)c(Cl)c1 853807825 CDMDPVCVDPFQPZ-SNVBAGLBSA-N 292.726 1.638 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O 225658506 IMLPHWDQHQIESY-JHJVBQTASA-N 297.763 1.949 30 40 CDEB Cc1cnc(C)c(N(C)CCCc2n[nH]c(N)c2C#N)n1 195563644 LIXQKEMLQVBNAO-UHFFFAOYSA-N 285.355 1.339 30 40 CDEB CCOC(=O)c1ccc(N2CCCC2=O)cc1C#N 199818189 XQMHQERQAZONCO-UHFFFAOYSA-N 258.277 1.862 30 40 CDEB CC(C)(C)c1c(S(C)(=O)=O)cnc(S)c1C#N 95097890 BSOXARJTPCQCBD-UHFFFAOYSA-N 270.379 1.943 30 40 CDEB C=C[C@@H]1OCC[C@H]1CN1C(=O)N(C)C(C)(C)C1=O 335601364 XEABCSFDYXUQFN-UWVGGRQHSA-N 252.314 1.250 30 40 CDEB CS(=O)(=O)N[C@H]1CCCN(Cc2cccc(C#N)c2)C1 41621945 HQQHHOAAVMQGNF-AWEZNQCLSA-N 293.392 1.072 30 40 CDEB C=CCO[C@@H](C)C(=O)N1CCC[C@@H]1c1cnn(C)c1 69869693 IVNLBOAELLCFAJ-WCQYABFASA-N 263.341 1.675 30 40 CDEB C=CC/N=C(/NCCCC)NCCCOCCOC 72271918 GIXOCJMCXLCUGZ-UHFFFAOYSA-N 271.405 1.561 30 40 CDEB CCC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1 169974749 JEGIEQTZYGPNOI-UHFFFAOYSA-N 264.134 1.161 30 40 CDEB CC(C)(C)OC(=O)N1CC2(C[C@H](C#N)CCO2)C1 260433647 YQPWRRLFONVEKT-SNVBAGLBSA-N 252.314 1.926 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)N1CCCC1 3374890 NYDHLBWBDCXZHZ-UHFFFAOYSA-N 260.293 1.568 30 40 CDEB C#CCNC(=O)c1ccc(OCc2nccn2C)cc1 40539889 HWNRJNHZHHAOPL-UHFFFAOYSA-N 269.304 1.362 30 40 CDEB COC(=O)[C@H](C)N1CCN([C@H](C#N)c2ccccc2)CC1 78968949 JBHNTTXGARXWRJ-DZGCQCFKSA-N 287.363 1.430 30 40 CDEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1cnn(C)c1 107747190 XCFCLMVDODEXQW-ARFHVFGLSA-N 291.395 1.602 30 40 CDEB N#Cc1cccc(CN2CCN(C(=O)N3CCCC3)CC2)c1 13011134 UPTFDQGTCRCMJQ-UHFFFAOYSA-N 298.390 1.892 30 40 CDEB COC(=O)c1ccc(Cl)c(Cn2cnc(C#N)n2)c1 96004622 OUPYCMPNNTULSU-UHFFFAOYSA-N 276.683 1.638 30 40 CDEB C[C@@H](C#N)CN(C)Cc1nc2cc(F)ccc2n(C)c1=O 65458808 HFEAKBYRSWXSSM-JTQLQIEISA-N 288.326 1.664 30 40 CDEB CC(C)/C=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 5504729 MGDHEUXDNDGLDH-WUXMJOGZSA-N 286.313 1.296 30 40 CDEB CCOc1ccc(/C=N/NC(N)=S)c(OCC)c1 6844894 BCQMWQCXIJZVTR-RIYZIHGNSA-N 267.354 1.651 30 40 CDEB N#CC1(NC(=O)COC(=O)[C@@H]2CCCO2)CCCCC1 7034104 FHCJOWTUMPWCFX-NSHDSACASA-N 280.324 1.051 30 40 CDEB N#Cc1ccc(NC(=O)NCCN2CCOCC2)cc1 69416995 NEMULSNXRFJPTK-UHFFFAOYSA-N 274.324 1.012 30 40 CDEB N#Cc1ccc(N2CCC[C@@H](Cn3cncn3)C2)nc1 69652542 KUEQTFAGBNHAKC-CYBMUJFWSA-N 268.324 1.461 30 40 CDEB C=CCOc1cccc(N2C[C@H](C(=O)OC)CC2=O)c1 216873857 FYVAWLJPEKJHJM-LLVKDONJSA-N 275.304 1.777 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)CO 225651970 KGUMWQRDFQENCP-YNEHKIRRSA-N 299.779 1.743 30 40 CDEB CC(C)C(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 198024068 JOCSUWANXHYNOG-UHFFFAOYSA-N 290.172 1.975 30 40 CDEB COC(=O)c1c(Br)c(C)[nH]c(=O)c1C#N 98209875 JSBFNCAMSYZJDT-UHFFFAOYSA-N 271.070 1.104 30 40 CDEB CCCOCC(=O)N1CCN(c2ccc(C#N)cn2)CC1 71831099 USVQOFHZYXVFAC-UHFFFAOYSA-N 288.351 1.028 30 40 CDEB CC(=O)N1CCN(Cc2cc(C#N)ccc2F)CC1 19488735 MJRAFLXUEKIELK-UHFFFAOYSA-N 261.300 1.361 30 40 CDEB CN(C)c1ccc(C(=O)NCC#CCN2CCCC2)cc1 75164647 BAJALYZKWBQNPG-UHFFFAOYSA-N 285.391 1.582 30 40 CDEB N#Cc1nccnc1NCc1cccc2c1OCCO2 67095889 QCWRUBPLJTZXAC-UHFFFAOYSA-N 268.276 1.732 30 40 CDEB CCCS(=O)(=O)N(C)Cc1ccc(F)cc1C#N 96429067 JYWRPRKMGDQFHH-UHFFFAOYSA-N 270.329 1.869 30 40 CDEB CCOC(=O)[C@@H](C#N)C(=O)c1ccccc1[N+](=O)[O-] 16682112 BSHARMMHDORSCD-VIFPVBQESA-N 262.221 1.480 30 40 CDEB N#CCOC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 5731814 DXRAEHZDOWKJEN-UHFFFAOYSA-N 275.264 1.875 30 40 CDEB CC(=O)OCC[C@H]1S/C(=N/N=C\c2ccco2)NC1=O 12438395 MQTYYAXHNRKJDD-QVASGMJFSA-N 295.320 1.154 30 40 CDEB COc1c(C[C@@H](O)CC#N)cc2c(c1OC)OCO2 12418009 MFMOKSGVOXOJFN-VIFPVBQESA-N 265.265 1.250 30 40 CDEB Cc1cncnc1N1CCN(c2ncccc2C#N)CC1 603270985 DKMFHLXSPBCGGP-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB C[C@@H]1CN(c2ccc(C#N)cn2)CCN1Cc1cnn(C)c1 2298029625 NPSPEVGDFNMPCR-CYBMUJFWSA-N 296.378 1.397 30 40 CDEB C=CCNC(=O)[C@H](C)Nc1ccc(OC)cc1OC 20316272 RSHCTABKYAAVIN-JTQLQIEISA-N 264.325 1.806 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc(C#N)cc2)C1=O 561122 MGGFZBJDOOIXCQ-XYOKQWHBSA-N 253.261 1.637 30 40 CDEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCCN1CCOCC1)C2 100261451 ILWKDWOVXBAZLO-PBHICJAKSA-N 292.423 1.817 30 40 CDEB N#Cc1cccc2c1ncc1c(=O)nc(N)sc12 64873745 TVTPUGCUBMMDAY-UHFFFAOYSA-N 254.274 1.659 30 40 CDEB O=C1CS/C(=N\n2cnnc2)N1c1ccccc1 12960291 UHNUBJCDTQZKAY-KAMYIIQDSA-N 259.294 1.177 30 40 CDEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(C(F)(F)F)cc1 3946836 DQKDPDXIBPDBOY-OMCISZLKSA-N 297.240 1.938 30 40 CDEB FC(F)(F)c1nnc(S)n1/N=C/c1ccccn1 6133646 URUQQJBHRCSEAM-LHHJGKSTSA-N 273.243 1.863 30 40 CDEB COC(=O)CN(CC#N)C(=O)CCc1cccc(Cl)c1 96414470 IZMTVRUOCZTIIN-UHFFFAOYSA-N 294.738 1.798 30 40 CDEB N#Cc1ccc(C(=O)NCCCOC[C@H]2CCOC2)cc1 96418878 WXVJPEMRAHPFGI-CQSZACIVSA-N 288.347 1.731 30 40 CDEB C#CCOc1ccc(C(=O)NC[C@@H](O)C2CCCC2)cc1 96436630 UWHMXONGUMDEDS-MRXNPFEDSA-N 287.359 1.980 30 40 CDEB CC(=O)/N=C(\N)Nc1nc2cc([N+](=O)[O-])ccc2o1 15952903 ABCNRBWJUSYLEK-UHFFFAOYSA-N 263.213 1.009 30 40 CDEB N#CCSCCCN1CCCC[C@@H]1c1nc[nH]n1 95454739 BKCMANPNNLXXSB-LLVKDONJSA-N 265.386 1.979 30 40 CDEB C=C(C)CN(C)[C@H](C)c1cccc(S(N)(=O)=O)c1 69538820 MBTNAIPSPSXGFG-LLVKDONJSA-N 268.382 1.903 30 40 CDEB C[C@H](C#N)Oc1ccc(CNC[C@@H]2CN(C)CCO2)cc1 75584170 WVQZTZPBQLHKPV-CZUORRHYSA-N 289.379 1.398 30 40 CDEB C#Cc1cccc(NC(=O)N[C@H](C)[C@@H](CO)SC)c1 76018900 QLAATLPBRZZDMT-ZWNOBZJWSA-N 278.377 1.902 30 40 CDEB CCC(=O)C(C(=O)OC)=C1SC(C(=O)O)S1 62716047 ZBPNHXMFXAMRJV-UHFFFAOYSA-N 262.308 1.241 30 40 CDEB C#C[C@@H](C)N1CCC2(CC1)C(=O)NCN2c1ccccc1 31719929 HERWBCNEVKVXJO-CQSZACIVSA-N 283.375 1.437 30 40 CDEB CCN(CC(=O)NCCC#N)Cc1cccs1 44889314 QIVWQVMJAVWNKJ-UHFFFAOYSA-N 251.355 1.600 30 40 CDEB C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CN1CCNCC1 71750969 ZUWZGYDFVSYSNE-ZIAGYGMSSA-N 263.385 1.013 30 40 CDEB CS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 218130453 ZNGLPYVIUIMOSE-UWJYBYFXSA-N 265.290 1.065 30 40 CDEB CCN(CC)Cc1cccc(CN=C(NC)NC)c1 195529790 GHJZXUYGELVLAP-UHFFFAOYSA-N 262.401 1.823 30 40 CDEB Cc1nn(CCc2ccccc2)c(=O)c(C#N)c1C 49493148 ILYHUTSPCKKQAO-UHFFFAOYSA-N 253.305 1.975 30 40 CDEB CC1=C2C=C(CO)[C@@H](CO)CC[C@]2(C)CCC1=O 31166336 DPBOXKYWJVXMAW-IAQYHMDHSA-N 250.338 1.993 30 40 CDEB biogenic,in-vitro CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CO 253388388 QXTBAOJTASJFAD-HTTKSJEASA-N 252.354 1.927 30 40 CDEB biogenic,in-vitro CC#CCn1ccn(-c2ccccc2F)c(=O)c1=O 2086945984 IZJLDTDBOOHGBW-UHFFFAOYSA-N 258.252 1.162 30 40 CDEB C=C(C)O[C@H]1[C@@H](OC(C)=O)C=CO[C@H]1CC(C)=O 5239359 DNBRIGCAUIWQDG-AVGNSLFASA-N 254.282 1.729 30 40 CDEB CCn1cc(Br)cc1C(=O)[C@H](C#N)C(=O)NC 100705866 ZUKYJLHGRCTWQT-QMMMGPOBSA-N 298.140 1.339 30 40 CDEB COCCSCC(=O)Nc1cccc(C#N)c1 32779152 DUUVHWAHTGDLAJ-UHFFFAOYSA-N 250.323 1.876 30 40 CDEB COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2C)ccc1O 487927 IOOKJMQJRQKTAY-LBPRGKRZSA-N 277.276 1.315 30 40 CDEB biogenic N#Cc1ccc(NCCNC(=O)[C@@H]2CC=CCC2)nc1 32828148 LMZUUMQNZDSMHR-CYBMUJFWSA-N 270.336 1.838 30 40 CDEB S=C(N/N=C/c1ccco1)N/N=C/c1ccco1 566843 BJEBDDGRXOZDGM-INOXDZRUSA-N 262.294 1.705 30 40 CDEB NC(N)=NCc1ccc(F)c(I)c1 6091868 IKWJWCZWJVPPIC-UHFFFAOYSA-N 293.083 1.204 30 40 CDEB Cc1oc(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)c(C#N)c1C 25948599 OMBXMBVCUBGNQQ-UWVGGRQHSA-N 291.351 1.816 30 40 CDEB CCN(CC)CCN1C(=O)/C(=N\O)c2ccccc21 101095623 YJZZWDHQRYAHEA-SQFISAMPSA-N 261.325 1.553 30 40 CDEB Cc1cc(C#N)ccc1Oc1ccc2nnnn2n1 60349581 SBZXIFLNXDYFAU-UHFFFAOYSA-N 252.237 1.492 30 40 CDEB COc1cc(/C=C2\C(=O)ON=C2C)ccc1OCC(=O)O 113866939 FXNMQMVAEXXCTC-YHYXMXQVSA-N 291.259 1.475 30 40 CDEB CCN(C[C@@H]1CCCO1)S(=O)(=O)c1cccc(C#N)c1 48966484 DOPFMSMGHAABHN-ZDUSSCGKSA-N 294.376 1.748 30 40 CDEB Oc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1O 4193085 KXWSLXMDKHCTSQ-HAVNEIBRSA-N 270.252 1.210 30 40 CDEB C#CCN1CCC(C(=O)NCCN2CCC(C)CC2)CC1 65407687 KGRCQISMMGYUPR-UHFFFAOYSA-N 291.439 1.180 30 40 CDEB C#CCNC(=O)c1cc(Br)c2c(c1)OCCO2 69663777 YWBOZVHORVCEJV-UHFFFAOYSA-N 296.120 1.583 30 40 CDEB COCCc1noc(CN(C)c2ncccc2C#N)n1 95412280 HJJQBFABRSCQBP-UHFFFAOYSA-N 273.296 1.162 30 40 CDEB C#CCN(C[C@H]1CCCO1)C(=O)NCCc1ccccn1 72268193 BEOOGRBTGPNNRC-OAHLLOKOSA-N 287.363 1.448 30 40 CDEB N#Cc1nc(NC(=O)[C@H]2COc3ccccc32)[nH]c1C#N 72304050 WUMVRFCMAOEEBW-VIFPVBQESA-N 279.259 1.268 30 40 CDEB Cc1ccc(N2CC[C@H](C(=O)OCC#N)C2=O)cc1C 95955554 HMCYYHFBXDMQKO-ZDUSSCGKSA-N 272.304 1.723 30 40 CDEB N#Cc1ccc(N2CCN(c3ccccc3F)CC2)nn1 301840418 OUCAGETWCIJZRJ-UHFFFAOYSA-N 283.310 1.814 30 40 CDEB C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(C)=O 222897473 GVFPCJUZFBLWFJ-NSHDSACASA-N 278.327 1.865 30 40 CDEB CN(CC/N=C(\N)N1CCCCC1)C(=O)OC(C)(C)C 195529984 PITZWZOIWCPJCN-UHFFFAOYSA-N 284.404 1.654 30 40 CDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1ccsc1 96081257 UWIONQXIYCHVMO-NWDGAFQWSA-N 276.361 1.750 30 40 CDEB C=CCN1CC2(CCN(CC3CC3)CC2)OCC1=O 96062150 MKTIPWMWGMAUTK-UHFFFAOYSA-N 264.369 1.276 30 40 CDEB CCc1ccc(C(=O)[C@H](C#N)C(=O)N[C@H](C)COC)cc1 103503002 UPMUDCIKBGBFNI-RISCZKNCSA-N 288.347 1.723 30 40 CDEB CCOC(=O)c1ccc(/N=C\c2cnc(N)nc2N)cc1 17424707 LPRPVWGPCMQLIJ-IDUWFGFVSA-N 285.307 1.568 30 40 CDEB C/C(=N\[C@H](C)CN)c1c(O)c2ccccc2n(C)c1=O 5401013 LHIZWIYPDYGAGH-CHVKRKBBSA-N 273.336 1.400 30 40 CDEB CN1CCN(C(C)(C)CNCc2ccc(C#N)cc2)CC1 20200401 SRXSNNKYQCWWBT-UHFFFAOYSA-N 286.423 1.674 30 40 CDEB Cc1ccc(C#N)c(N2CC(Cn3ccnc3C)C2)n1 1889082715 JGTRVNAZAPAKLE-UHFFFAOYSA-N 267.336 1.903 30 40 CDEB C=CCOC1[C@H]2CCC[C@H]1CN(C(=O)c1cc[nH]n1)C2 1565546843 FIVIWOQBIVWMGX-RYUDHWBXSA-N 275.352 1.853 30 40 CDEB NC(=S)N/N=C/c1c(Cl)ncn1-c1ccccc1 40150489 KSZKCAIDTBFMLB-GIDUJCDVSA-N 279.756 1.693 30 40 CDEB CCNc1ccc(C#N)cc1NS(=O)(=O)c1cn[nH]c1 84791125 BJSSUTHZPFPROA-UHFFFAOYSA-N 291.336 1.514 30 40 CDEB C[C@H](CN1CCCC1=O)NCc1ccc(C#N)cc1 37782352 ICNGSTPRWWGDJB-GFCCVEGCSA-N 257.337 1.659 30 40 CDEB COCCN1CCN(c2oc(C3CC3)nc2C#N)CC1 29227380 ARFQKWQSJJGFHF-UHFFFAOYSA-N 276.340 1.192 30 40 CDEB CC[C@@H](C)S(=O)(=O)/N=C(\O)Cc1c(C)nn(C)c1C 97107187 GYDCWMVWOHKLKN-MRVPVSSYSA-N 287.385 1.664 30 40 CDEB N#C[C@@H](OC(=O)c1ccc(-n2ccnc2)cc1)[C@@H]1CCOC1 96013301 FGPYHEUSRBUHGK-UKRRQHHQSA-N 297.314 1.958 30 40 CDEB C=CCN(CCCS(=O)(=O)NC)Cc1ccccc1 65568694 UOWZDINGROQJQG-UHFFFAOYSA-N 282.409 1.614 30 40 CDEB C=C(Cl)CN1CCN(C(=O)Cc2c(C)noc2C)CC1 69561832 FKYXOEBAPWAWPR-UHFFFAOYSA-N 297.786 1.731 30 40 CDEB N#CC1(C(=O)N2CCC[C@@H](n3cncn3)C2)CCCCC1 72234965 MCFMJGCETWHUKU-CYBMUJFWSA-N 287.367 1.916 30 40 CDEB CC(C)COC[C@H](O)CNC(=O)C1(C#N)CCCC1 95418189 RVLWHFSZIDPRCZ-GFCCVEGCSA-N 268.357 1.220 30 40 CDEB C[C@H](C#N)CNC(=O)C1=Cc2cc(F)ccc2OC1 89900579 SVKNYBSCBBUTEC-SECBINFHSA-N 260.268 1.877 30 40 CDEB Cc1nn(CCO)c(C)c1CNCc1cccc(C#N)c1 66971925 XVROBMGSFFCWBL-UHFFFAOYSA-N 284.363 1.654 30 40 CDEB OCC#Cc1ccc(CN2CCC3(CCNCC3)C2)cc1 67883561 IINIOXPCTAIXGP-UHFFFAOYSA-N 284.403 1.606 30 40 CDEB C/C(C(=O)O)=C(\C)C(=O)NC1(C#N)CCCCC1 35572180 GTJBDXXURSIWBY-KTKRTIGZSA-N 250.298 1.750 30 40 CDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCC=C 217436549 SOETUBYHCUEKDU-UHFFFAOYSA-N 296.348 1.447 30 40 CDEB C=CCN1CCOC[C@]2(C1)CN(Cc1ccoc1)CCO2 96229401 DASXBVMEAHOVSI-INIZCTEOSA-N 292.379 1.369 30 40 CDEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cnn(C)c1 248159758 XCFCLMVDODEXQW-JYJNAYRXSA-N 291.395 1.602 30 40 CDEB C#CCNC(=O)CCSCc1csc(C)n1 42384718 NETMNTBSDKYPQT-UHFFFAOYSA-N 254.380 1.824 30 40 CDEB N#Cc1cc(F)ccc1NCC1CCS(=O)(=O)CC1 89768459 MGSVGAXEAFFQFW-UHFFFAOYSA-N 282.340 1.934 30 40 CDEB COc1ccc(/C=N/c2cnn(C)c2C(N)=O)cc1 192493 ACBADTLPFCYVRJ-VIZOYTHASA-N 258.281 1.278 30 40 CDEB CCNC(=S)N/N=C/c1cn(C)c2ccccc12 169884997 VHVABRBDCRFNFQ-OVCLIPMQSA-N 260.366 1.996 30 40 CDEB COc1ccc(/N=C2\N[C@@](C)(CO)CS2)cc1 5551091 MDJBFHMSAURJPH-LBPRGKRZSA-N 252.339 1.770 30 40 CDEB C=CCNC(=O)N1CC[C@H](COc2ccc(C)nn2)C1 1888853130 WJXOQVBLQLLGGY-LBPRGKRZSA-N 276.340 1.381 30 40 CDEB N#Cc1ccc(N2CC(Cn3cc(Cl)cn3)C2)nc1 1889089288 CMQJMXSMXWAXJC-UHFFFAOYSA-N 273.727 1.940 30 40 CDEB CC#CCn1ccn(-c2ccccc2Cl)c(=O)c1=O 2086945981 AWRNATUTGDQETM-UHFFFAOYSA-N 274.707 1.676 30 40 CDEB CC[C@](C)(C(=O)OC)C1=CC(=O)[C@@H](C)[C@@H](C(=O)O)C1 2332242493 ZEQCLROSFSSCLM-BXGCZWRVSA-N 268.309 1.812 30 40 CDEB CC(=O)O[C@](C)(C#CCN1CCOCC1)C(C)C 20458862 KBGIOTMBOYXFAW-CQSZACIVSA-N 253.342 1.300 30 40 CDEB C=CCSc1nnnn1-c1cccc(NC(C)=O)c1 32772311 SDFVQUYIDXCFHJ-UHFFFAOYSA-N 275.337 1.899 30 40 CDEB C=CCN(Cc1nc(O)c2cnn(C)c2n1)C1CCCC1 52833642 RWNYGMFFUPEQJH-UHFFFAOYSA-N 287.367 2.000 30 40 CDEB O[C@@H]1CN(c2c(F)cc(Cl)cc2F)CC[C@@]12CO2 1857794837 WVWOUPOXHSFHGA-ZYHUDNBSSA-N 275.682 1.958 30 40 CDEB Cc1n[nH]c(=S)n(/N=C/c2ccc(N(C)C)cc2)c1=O 100253481 RDKIOCNOWYLYCI-RIYZIHGNSA-N 289.364 1.558 30 40 CDEB O=c1nc(N/N=C/c2ccc(Br)cc2)cn[nH]1 3946750 YKNYYSFPLHIHIG-LFYBBSHMSA-N 294.112 1.373 30 40 CDEB COc1cccc(C(=O)O/N=C(\N)c2cccnc2)c1 4200243 NKBBCXLUKDLGEW-UHFFFAOYSA-N 271.276 1.568 30 40 CDEB NC(=O)c1ccc[n+](CC(=O)C23CC4CC(CC(C4)C2)C3)c1 4652923 ADLRGNANQKVXRA-UHFFFAOYSA-O 299.394 1.859 30 40 CDEB N#CC1(C(=O)NCCSCCCO)CCCC1 95416232 NAMCDKDMSZLBJL-UHFFFAOYSA-N 256.371 1.302 30 40 CDEB C=C(Br)CN1C(=O)N[C@@](C)(c2ccco2)C1=O 69627442 WINQJQGXFNJYJZ-NSHDSACASA-N 299.124 1.955 30 40 CDEB O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(Cl)cc1 19319359 ZQEKVSYBQHHUIX-UHFFFAOYSA-N 293.778 1.031 30 40 CDEB COC1=CC(=O)O[C@@](/C=C\c2ccccc2)(OC)C1=O 31817554 DNQQKENQQURSCZ-WHLNPGIBSA-N 274.272 1.699 30 40 CDEB C/N=C(\NC)NCCc1cn(C)c2cc(F)ccc12 184602394 UAITTXOKPCINJY-UHFFFAOYSA-N 262.332 1.655 30 40 CDEB C[C@H]1CCO[C@@H]1C(=O)NCCNc1cccc(F)c1C#N 97228829 OMKWVWUHQNSLQB-HZMBPMFUSA-N 291.326 1.650 30 40 CDEB C=CCCS(=O)(=O)N[C@H](C)CN1CCCCC1 97104199 MSOGBSBUPZXEPZ-GFCCVEGCSA-N 260.403 1.356 30 40 CDEB CC(=O)N(C)CC1CN(c2nc3c(cc2C#N)CCC3)C1 1888834256 MIOALVDRDKBFSH-UHFFFAOYSA-N 284.363 1.356 30 40 CDEB CCN(CC)CC#CCNS(=O)(=O)c1ccccc1 3632338 VMKCEIPRFUUBHG-UHFFFAOYSA-N 280.393 1.310 30 40 CDEB COc1ccc(Nc2nc(N(C)C)oc(=O)c2C#N)cc1 100324345 BLNDUVVXFSXERV-UHFFFAOYSA-N 286.291 1.725 30 40 CDEB N#Cc1nncn1CC(=O)Nc1ccc(OC(F)F)cc1 52634231 CJHAWDLXIKQAHL-UHFFFAOYSA-N 293.233 1.390 30 40 CDEB C(=N/N1CCOCC1)\c1ccc(-n2ccnc2)cc1 7900028 FPDBOKULNHYTRX-LFIBNONCSA-N 256.309 1.538 30 40 CDEB C=CCNC(=O)[C@@H](C)n1nnc(-c2ccc(F)c(C)c2)n1 58193410 GZMPSLAZJKHADR-SNVBAGLBSA-N 289.314 1.651 30 40 CDEB C=CCNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 58210941 KQBZWFBGOOCVBE-UHFFFAOYSA-N 259.309 1.098 30 40 CDEB CC1(C)CC(=O)C(=C2N[C@H]3CCCC[C@@H]3N2)C(=O)C1 105330998 UTBXIMJXTRQLSU-UWVGGRQHSA-N 262.353 1.660 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC(=O)NC(C)(C)C 12819216 SVZRZRQPWIALKA-JTQLQIEISA-N 289.335 1.950 30 40 CDEB Cc1nn(CC2(O)CCCCC2)c(=O)c(C#N)c1C 49002124 SEVDNBILWHEHLQ-UHFFFAOYSA-N 261.325 1.427 30 40 CDEB C#CCCSc1nnnn1Cc1cccs1 83812511 UXIRTDCQVFOZPN-UHFFFAOYSA-N 250.352 1.898 30 40 CDEB C=C(Cl)CN1CCN(CCNC(=O)C2CCC2)CC1 71915931 NLULGZWWFQJHSV-UHFFFAOYSA-N 285.819 1.273 30 40 CDEB N#CCN(CC#N)S(=O)(=O)/C=C/c1ccccc1Cl 69438359 HMSPKUCCDDKZGK-BJMVGYQFSA-N 295.751 1.990 30 40 CDEB C[C@H]1CCCN(/C(N)=N/C[C@H]2CCCCS2(=O)=O)C1 195559381 JRMZZWOQJWYQFJ-NWDGAFQWSA-N 287.429 1.000 30 40 CDEB N/C(=N\CCOC[C@@H]1CCCO1)N1CCCCCC1 225476176 DRHMKHNWZBPSNU-ZDUSSCGKSA-N 269.389 1.373 30 40 CDEB CCOc1cc2c(cc1Cn1cnc(C#N)n1)O[C@@H](C)C2 96408045 IXRZMTQGTWXHDT-JTQLQIEISA-N 284.319 1.920 30 40 CDEB N#C[C@@H](c1c(F)cccc1Cl)N1CCO[C@H](C(N)=O)C1 96443300 GLEWLVNJKDFWRG-QWRGUYRKSA-N 297.717 1.230 30 40 CDEB CNC(=NC[C@@H](C)Cc1ccc(OC)c(OC)c1)NC 252506917 WDDVCIIJFWXKCT-NSHDSACASA-N 279.384 1.677 30 40 CDEB COC(=O)C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1 5479919 NTLPGKNLELKALA-WQLSENKSSA-N 251.242 1.946 30 40 CDEB C[C@@H](CC#N)n1cc(B2OC(C)(C)C(C)(C)O2)cn1 201543090 BHJBHDQBSZPTES-JTQLQIEISA-N 261.134 1.657 30 40 CDEB C=CCNC(=O)Cn1cnc2c([nH]c3ccc(C)cc32)c1=O 23126093 YVMHANOEQQWCSQ-UHFFFAOYSA-N 296.330 1.488 30 40 CDEB N#Cc1cccc(CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100952352 SVKKNXGLPHJSGA-ZQDZILKHSA-N 278.311 1.865 30 40 CDEB CCO[C@H]1CC[C@@H](C(=O)CC)C(C#N)(C#N)C1(C#N)C#N 1575264 VFTSBKNGFICROJ-AAEUAGOBSA-N 284.319 1.848 30 40 CDEB N#CC1(C(=O)N2CCC3(CC2)OCCO3)CCCC1 24997168 CNHJSFQGYCONBN-UHFFFAOYSA-N 264.325 1.436 30 40 CDEB CC1=C2[C@@H](C)C[C@H]3OC(=O)[C@@H](C)[C@H]3[C@H](O)[C@H]2CC1=O 4900016 ONBOKCYOFJJLFE-KDBBNKJUSA-N 264.321 1.470 30 40 CDEB CCCCNC(=S)N/C=C1\C(=O)C=C(C)OC1=O 104305428 ZAWWLEKAMKTXBX-VQHVLOKHSA-N 268.338 1.164 30 40 CDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1ccncc1)CCO2 107720744 CAPRQFFQQXZEDW-RBSFLKMASA-N 288.347 1.656 30 40 CDEB Cc1ncc([N+](=O)[O-])n1[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2 100965761 MWGPDNOPDGRYDI-RNUMMHPBSA-N 250.258 1.901 30 40 CDEB O=C1CSC(/N=C/c2ccccc2OC(F)F)=NN1 102443100 HUULEXNJWVEEEF-LHHJGKSTSA-N 285.275 1.841 30 40 CDEB CN1CCN(c2c(/C=N/O)c3ccccc3n2C)CC1 4052059 NYSBOWNMTHNWRD-LFIBNONCSA-N 272.352 1.738 30 40 CDEB COc1ccc(OC)c(N/C(S)=N/CCO)c1 4184183 TUJNWPUNIVNOBI-UHFFFAOYSA-N 256.327 1.394 30 40 CDEB CCN1CCc2c(C#N)c(Cl)nc(NCCO)c2C1 13757239 TUCUCBSGDOQBHO-UHFFFAOYSA-N 280.759 1.389 30 40 CDEB N#Cc1cc2c(=O)n(Cc3ccccc3)ccc2[nH]c1=O 6565757 KUEGWOSHHKHQBJ-UHFFFAOYSA-N 277.283 1.610 30 40 CDEB C[C@H](Sc1nnnn1C)C(=O)Nc1cccc(C#N)c1 5742578 WPYZKNYSMQRTQW-QMMMGPOBSA-N 288.336 1.201 30 40 CDEB CC(C)CN1C(=O)C(=O)N(Cc2ccccc2C#N)C1=O 7006352 SWDSIORLSBUKAE-UHFFFAOYSA-N 285.303 1.505 30 40 CDEB C=C(C)CN1CCC(NC(=O)N2CCSCC2)CC1 71879942 SWNOBWFOFPNMJV-UHFFFAOYSA-N 283.441 1.785 30 40 CDEB CC(C)[C@H](CC(=O)O)NS(=O)(=O)c1cccc(C#N)c1 97022285 LLDJHMCXSMXBKR-LBPRGKRZSA-N 296.348 1.336 30 40 CDEB N#CC1(C(=O)N2CCC(C(=O)O)CC2)CCCC1 97035279 SVHRCCQEIBJUFO-UHFFFAOYSA-N 250.298 1.394 30 40 CDEB COC(=O)N1CC[C@@H](Nc2cccc(F)c2C#N)C1 76063671 UFJRIMZLFMUWJA-SECBINFHSA-N 263.272 1.950 30 40 CDEB O=C(O)C#Cc1cc([N+](=O)[O-])ccc1OC(F)F 85396983 LLNWNSKULBEYTO-UHFFFAOYSA-N 257.148 1.632 30 40 CDEB COCCOc1c(N)cc(C#N)n1C[C@@H]1CCCO1 225875919 NOXROMXGTVEKSR-NSHDSACASA-N 265.313 1.146 30 40 CDEB CC/N=C(/NCC)NCc1cccc(N2CCCC2=O)c1 195529779 FHSKXKHFYXNSCV-UHFFFAOYSA-N 288.395 1.888 30 40 CDEB CC(C)[C@@H](Cn1nccn1)NC(=O)c1cccc(C#N)c1 238896690 RCKWTKRVBGLKME-CQSZACIVSA-N 283.335 1.604 30 40 CDEB C=C(C)CN1C(=O)Nc2ccccc2S1(=O)=O 96455255 WGSOECSOKPDJLV-UHFFFAOYSA-N 252.295 1.799 30 40 CDEB CS(=O)(=O)c1nccn1Cc1cc(C#N)ccc1F 96447804 SJXYIVKAXXOBSN-UHFFFAOYSA-N 279.296 1.346 30 40 CDEB CCN1CC[C@H]2[C@@H](C1)OCCN2C(=O)C1(C#N)CCCC1 253416467 DFMBJPHZHZISDC-UONOGXRCSA-N 291.395 1.392 30 40 CDEB N#Cc1ccc(N=c2cnc([C@H]3CCCCN3)c[nH]2)cn1 585292210 YKGVLQRHGRBKMD-CYBMUJFWSA-N 280.335 1.723 30 40 CDEB COCCNC(=S)N/N=C1\C(O)=Nc2c(C)cccc21 6299845 LFPLMIPGPZWWFJ-UHFFFAOYSA-N 292.364 1.411 30 40 CDEB C#CCNC(=O)[C@H]1CC(=O)N(CCC2=CCCCC2)C1 1888899179 VNQFSJHCNKYHJK-AWEZNQCLSA-N 274.364 1.475 30 40 CDEB Cc1ccc(N2CCN(c3cccnc3C#N)CC2)nn1 1889091519 MNXSBSNCJHFPJK-UHFFFAOYSA-N 280.335 1.378 30 40 CDEB N#Cc1cccc(C(=O)N2CC(Nc3ccncn3)C2)c1 585148737 ARYXOLVOLBTDQR-UHFFFAOYSA-N 279.303 1.285 30 40 CDEB CC1=NNC(=O)[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N 100708633 OINSUTCUVVLCIM-QWHCGFSZSA-N 297.274 1.464 30 40 CDEB C#CCNC(=O)c1ccc(OC)c(Br)c1 21903394 XTIPWAQEWGALCX-UHFFFAOYSA-N 268.110 1.821 30 40 CDEB N#Cc1ccc(OCC(=O)O)c(Br)c1 4294642 QBISRFMWUNGCDA-UHFFFAOYSA-N 256.055 1.784 30 40 CDEB O=C(NO)C1CCN(c2nc3ccccc3o2)CC1 12560968 BCORGYIPRDMFHW-UHFFFAOYSA-N 261.281 1.550 30 40 CDEB CC(=O)/N=C(\N)Nc1nc2cc(Cl)ccc2o1 59428121 QLLPTHYJPKQYAG-UHFFFAOYSA-N 252.661 1.754 30 40 CDEB CO/N=C1/c2sccc2[C@@H](NC(=O)C(F)(F)F)[C@@H]1O 104315595 AIOAAHDGQGMRHM-UFLDUZQOSA-N 294.254 1.193 30 40 CDEB N#C[C@H](OC(=O)c1cccc2cn[nH]c12)[C@@H]1CCOC1 96013304 WKIOHDDIQMTXQI-PWSUYJOCSA-N 271.276 1.648 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1 409405637 IGWIGQBKVJXKMA-XDQVBPFNSA-N 266.300 1.828 30 40 CDEB C=CCc1ccccc1O[C@@H]1CN[C@H](C(=O)OC)C1 19735831 MGYPDUYJDMWRCB-STQMWFEESA-N 261.321 1.697 30 40 CDEB N#C[C@H]1COCCN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-] 96462551 ISSHKTVBWAWPCZ-VIFPVBQESA-N 295.682 1.613 30 40 CDEB Cc1cccc(O[C@H](C)C(=O)NC2(C#N)CCOCC2)c1 96406419 NXWGDPMZYQVOMG-CYBMUJFWSA-N 288.347 1.951 30 40 CDEB N#C[C@H](NC(=O)[C@@H]1CCCO1)c1cnn(-c2ccccc2)c1 68398346 WWIYXXSUXYUMNP-GJZGRUSLSA-N 296.330 1.732 30 40 CDEB CCn1c(=C(C#N)C#N)s/c(=C\c2cccc(C)c2)c1=O 96851438 MLKBSWCKDJMPEP-ZSOIEALJSA-N 295.367 1.265 30 40 CDEB C#CCNC(=O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2 80345277 VLLFZQMHVUUAIC-RYUDHWBXSA-N 257.289 1.311 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)CO 225655501 RDPXUKRCBHHIDC-RWMBFGLXSA-N 283.324 1.228 30 40 CDEB C=CCN1CC[C@@]2(CCCN(C(=O)c3ccc[nH]3)C2)C1=O 96224151 KAYPJJUXODXZQO-MRXNPFEDSA-N 287.363 1.655 30 40 CDEB C=CCN1CC[C@@]2(CCCN(c3ccc(C)nn3)C2)C1=O 96224114 HRYKXKYIEDZTHD-MRXNPFEDSA-N 286.379 1.790 30 40 CDEB N#CCCNC(=O)c1ccn(-c2ccc3ccccn23)n1 96038051 FBJVQRWSKPHTMY-UHFFFAOYSA-N 279.303 1.768 30 40 CDEB C[S@@+](COc1ccc([N+](=O)[O-])cc1)C(=S)NC#N 604938066 ZGPMQGWJVCTAQN-SFHVURJKSA-O 284.342 1.535 30 40 CDEB CSC[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1C 77392778 BKPJAXXHKPGHAP-JTQLQIEISA-N 284.406 1.897 30 40 CDEB CSc1nncn1/N=C/c1ccc2c(c1)OCO2 3179101 QRBSOYIIOSNECT-WLRTZDKTSA-N 262.294 1.611 30 40 CDEB CCC[C@H]1C[C@](C)(/C(C)=N\NC(N)=S)OC1=O 13549607 XDJBIMVYDYECDX-LRJBRSAISA-N 257.359 1.317 30 40 CDEB CC1(C)OB(c2cnc(N3CC[C@H](F)C3)nc2)OC1(C)C 169747339 ANMLCPGAXGBSQG-NSHDSACASA-N 293.151 1.324 30 40 CDEB Cc1ccc(N/N=C2/C(=O)NN(c3ccccc3)C2=O)cc1 4293627 WYULTKSBXYPBSS-JXAWBTAJSA-N 294.314 1.841 30 40 CDEB Nc1cc(N)nc(S[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1 5338008 ZLASKWGKWNXUTG-DURQKXRMSA-N 265.342 1.362 30 40 CDEB Cc1cnn(C[C@@H]2CN(C[C@@H](C#N)CCC#N)CCO2)c1 106785863 KMLJKHAREXNCDT-CABCVRRESA-N 287.367 1.336 30 40 CDEB Cc1ccc(-c2csc(C3=C(N)N(N)CC3=O)n2)cc1 3195973 VVUPYEWYOJLKBG-UHFFFAOYSA-N 286.360 1.504 30 40 CDEB C=CCNC(=O)[C@@H](C)Oc1ccc(C)cc1C(=O)O 13316018 CORIYESENKAIHV-SNVBAGLBSA-N 263.293 1.763 30 40 CDEB COc1ccc(C2=NC[C@H](Cn3cnc(C#N)n3)S2)cc1 14143714 LHUHMYAULICFGT-GFCCVEGCSA-N 299.359 1.721 30 40 CDEB Cn1ccnc1SCC(=O)NC1(C#N)CCCC1 4805306 BXXAVTVGRAYBNL-UHFFFAOYSA-N 264.354 1.465 30 40 CDEB COCCN1CC[C@@H](NCc2ccc(C#N)cc2)C1 71886614 FVJUYMIZQPKNRM-OAHLLOKOSA-N 259.353 1.369 30 40 CDEB N#Cc1ncn(CCOC(=O)Nc2ccccc2)c1C#N 97146201 GSKJWUFVQDZLLW-UHFFFAOYSA-N 281.275 1.875 30 40 CDEB N#Cc1ccc(C(=O)Nc2cnn(-c3ncccn3)c2)cc1 76018408 APYNAUXSAWQBDT-UHFFFAOYSA-N 290.286 1.786 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)C=O 218419724 GVRNVDHOBMXLIR-TUAOUCFPSA-N 283.736 1.559 30 40 CDEB Cn1cc(/C(O)=N/S(=O)(=O)CC(C)(C)C)cn1 79037058 JZMPZYBKYMOYQY-UHFFFAOYSA-N 259.331 1.101 30 40 CDEB N/C(=N/Cc1cc(Cl)cc2c1OCC2)N1CCOCC1 97375153 VXYZSLQXHJIEMO-UHFFFAOYSA-N 295.770 1.422 30 40 CDEB C=CCN1C(=O)CCC12CCN(S(=O)(=O)C1CC1)CC2 96228089 UNVNQSDMSRYXRK-UHFFFAOYSA-N 298.408 1.122 30 40 CDEB CCc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(=O)(=O)CC)cc1 242464018 DSMSPQXUFBDYJH-MGPQQGTHSA-N 266.362 1.965 30 40 CDEB CCOc1cc(C=NNc2nncn2N)cc(Cl)c1O 245228005 WPLGAQPUBWOXNV-UHFFFAOYSA-N 296.718 1.196 30 40 CDEB CCCNc1nn(-c2ccccc2[N+](=O)[O-])nc1C#N 256047455 MNSUVQRDYHHQGH-UHFFFAOYSA-N 272.268 1.869 30 40 CDEB CN(C)CC#CCNC(=O)c1cccc(Br)c1 85470516 HCNRRXBVEYLKKH-UHFFFAOYSA-N 295.180 1.744 30 40 CDEB Brc1cc2c(cc1C=Nn1cncn1)OCO2 254835307 ACQMHAJSZDSEFH-UHFFFAOYSA-N 295.096 1.652 30 40 CDEB CCOc1cc(/C=N/O)ccc1OCC(=O)N1CCCC1 226364072 NABPVXKTEPRKFW-MHWRWJLKSA-N 292.335 1.895 30 40 CDEB N#Cc1cccc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)n1 1889061764 CIMULUVMJSLMRM-STQMWFEESA-N 268.364 1.874 30 40 CDEB O=S1(=O)NC(=N[C@H]2CCC[C@H]2F)c2ccccc21 1888842760 SKOUBYSUPSLGMR-ZJUUUORDSA-N 268.313 1.616 30 40 CDEB C=CCNC(=O)NCc1ccc(-n2cccn2)nc1 32794788 DFSXYYBJLDYVEO-UHFFFAOYSA-N 257.297 1.253 30 40 CDEB N#Cc1ccc(CN2CCC[C@@H]2C(=O)N2CCOCC2)cc1 54445565 KJZPEFJHAUMZMM-MRXNPFEDSA-N 299.374 1.381 30 40 CDEB CCOC(=O)[C@@H]1C(=O)O[C@]2(CCOC(C)(C)C2)[C@@H]1C#N 1225885 LHLUYJVQNYEOKY-RULNRJAQSA-N 281.308 1.190 30 40 CDEB N#C[C@@]12C3(N=C(N)[C@@]1(C#N)C21CCCCC1)OCCO3 100196643 XDXVEWOTYAXUFQ-STQMWFEESA-N 272.308 1.042 30 40 CDEB C=CCNC(=O)COc1ncnc2sc3c(c12)CCC3 3597482 YPZHRFUBTYOUSO-UHFFFAOYSA-N 289.360 1.861 30 40 CDEB C=CCc1cccc2cc(C(=O)NC(N)=O)c(=O)oc12 95471141 COQRAJCMDRGGNG-UHFFFAOYSA-N 272.260 1.330 30 40 CDEB C=CCNC(=O)[C@@H](C)N1CCC[C@H](C(F)(F)F)C1 65564143 KTCCYOSYSJRLRN-ZJUUUORDSA-N 264.291 1.951 30 40 CDEB COc1cccc(/C=N/n2cnnc2)c1OC(C)C 409014786 JSIMBBRUBZLEQF-FRKPEAEDSA-N 260.297 1.956 30 40 CDEB C=CCNC(=O)CNC(=O)c1ccc(Br)cc1 8316788 YRJTXUSXMSKOLF-UHFFFAOYSA-N 297.152 1.481 30 40 CDEB C/N=C(/NC)NCCCCN1C[C@@H](C)C[C@H](C)C1 69418652 YFGCCTOMJOITNO-STQMWFEESA-N 254.422 1.539 30 40 CDEB C[C@H](C#N)Sc1n[nH]c(=O)n1Cc1ccccc1 8988059 LNXVLZUTKDKKAM-SECBINFHSA-N 260.322 1.624 30 40 CDEB CCCOc1ncccc1CN/C(=N/C)NCCCOC 89960261 NHUMAKBEOWGYBI-UHFFFAOYSA-N 294.399 1.572 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc[nH]1 409146003 RFQOYNYNCKUTLF-UXBRNIBASA-N 269.304 1.546 30 40 CDEB C=CCN(CC=C)S(=O)(=O)c1cnn(C(C)C)c1 72239294 WMSCHHQOXHCFCZ-UHFFFAOYSA-N 269.370 1.827 30 40 CDEB N#C[C@@H]1CCCC[C@H]1OC(=O)C[C@@H]1CCS(=O)(=O)C1 78612161 MIEISUASJIOAKR-SDDRHHMPSA-N 285.365 1.437 30 40 CDEB CC(C)(C)OC(=O)NCCCC1=CC(=O)C=CC1=O 225750754 TWLIFTKBJSMBNF-UHFFFAOYSA-N 265.309 1.926 30 40 CDEB CCO/C=C(\C(=O)OCC)C(=O)C(F)(F)Cl 149954110 GUYVVVAWKNQEAD-WAYWQWQTSA-N 256.632 1.871 30 40 CDEB N#Cc1cccc(N2CCOC[C@]3(CCCNC3)C2)c1 96228994 KMXVBIIFNKCRQA-INIZCTEOSA-N 271.364 1.765 30 40 CDEB CCNC(=NCCc1csc(N2CCCC2)n1)NCC 97212512 HQNMWFUWNSCCPO-UHFFFAOYSA-N 295.456 1.861 30 40 CDEB C#CCCCOC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 48868072 ANERBPBMCCICSD-UHFFFAOYSA-N 271.272 1.483 30 40 CDEB C=CCCO[C@H](C)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 75606166 CMEBHLJHCNCIIM-ILXRZTDVSA-N 296.411 1.025 30 40 CDEB COC(=O)/C=C/c1nn(-c2ccccc2)nc1C#N 362568 SEADVYAKQRFMAU-BQYQJAHWSA-N 254.249 1.325 30 40 CDEB O=C1NN(Cc2ccc(Br)cc2)NO1 17105064 PZNQDOFCEFVAMM-UHFFFAOYSA-N 258.075 1.326 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@H]1CO 104646934 QXTBAOJTASJFAD-MEDZGJRSSA-N 252.354 1.927 30 40 CDEB biogenic,in-vitro COC(=O)/C(=C\NCCc1c[nH]c2ccccc12)[N+](=O)[O-] 20028389 IBIQYSNEQDHAOQ-UKTHLTGXSA-N 289.291 1.591 30 40 CDEB CCn1nnnc1SCc1cc(C#N)ccc1F 14183117 VKCAQWAJTUWFHI-UHFFFAOYSA-N 263.301 1.996 30 40 CDEB CCC[C@@H](N)CNS(=O)(=O)Cc1cccc(C#N)c1 95972668 PAGMOAJMXOUOAV-CYBMUJFWSA-N 281.381 1.105 30 40 CDEB C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@]1(C)O[C@@]13CC[C@](C)(O)[C@@H]23 2061000501 IFWNFKWDSMXFLK-VUYDPOJMSA-N 264.321 1.567 30 40 CDEB C=CCN1CC[C@]2(CN(C(=O)c3cc[nH]c3)C[C@H]2C)C1=O 2055713259 OVNAUNHMDTYJFU-MLGOLLRUSA-N 287.363 1.511 30 40 CDEB CC(C)(C)[C@H]1CNC(=O)[C@@H]1C(=O)N1CCC(C#N)CC1 606440738 VICXVRPJIAAHKA-NWDGAFQWSA-N 277.368 1.157 30 40 CDEB C#CCOc1ccc(C(=O)N[C@H]2CCC[C@@H]2C(N)=O)cc1 78947105 WSMPMECDHVDXMN-KBPBESRZSA-N 286.331 1.082 30 40 CDEB COc1cccc(S(=O)(=O)/N=C(\O)COCC2CC2)c1 58187756 FQVGZEVILSQROA-UHFFFAOYSA-N 299.348 1.767 30 40 CDEB CN(CCCc1n[nH]c(N)c1C#N)c1ncccc1C#N 29165115 VOUITLVOWMHHPV-UHFFFAOYSA-N 281.323 1.199 30 40 CDEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(O)c1 105410475 AWWXQDIPSLZJHT-BNBCZPSXSA-N 296.326 1.923 30 40 CDEB CSc1nc(N)nc(SCC(=O)OC(C)C)c1C#N 4338684 DQXZPYZXLKEKJH-UHFFFAOYSA-N 298.393 1.696 30 40 CDEB N#Cc1ccccc1OCCNCCn1cccn1 71879196 QWYXFGAICWYVHQ-UHFFFAOYSA-N 256.309 1.423 30 40 CDEB C=CCN(Cc1ccc(OC)cc1)Cc1nc(O)n[nH]1 92617768 BTMUPWWREAQAHW-UHFFFAOYSA-N 274.324 1.707 30 40 CDEB COC(=O)C1(CNC(=O)c2c[nH]c(C#N)c2)CCCCC1 97085636 UMKPJICBPMNYJQ-UHFFFAOYSA-N 289.335 1.740 30 40 CDEB C=C(C)CSCC(=O)N[C@@H]1CCCCNC1=O 89914067 XCFTVYNDCVLIIO-SNVBAGLBSA-N 256.371 1.081 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C(=O)O 218020824 MAGZZDGIZDVTJF-NQBHXWOUSA-N 279.317 1.182 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C#N)C=O 225656543 YYEXZRYRMIUMTQ-MGPQQGTHSA-N 277.345 1.604 30 40 CDEB C[C@]1(c2ccc(F)cc2)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 257197563 CXCPZHNDBRGVNP-GNXNZQSNSA-N 271.251 1.019 30 40 CDEB CCCCN/C(N)=N/CCCOCC(F)(F)F 72272468 MNKPFZKBBOVHKA-UHFFFAOYSA-N 255.284 1.660 30 40 CDEB C=CCN(CCO)S(=O)(=O)c1ccc2c(c1)CCC2 89893959 ZNVYSJAOEAFHPI-UHFFFAOYSA-N 281.377 1.344 30 40 CDEB CCOC(=O)c1[nH]c(/C=N\O)c(C(=O)OCC)c1C 17147657 JBZLTBJTJCXALF-MLPAPPSSSA-N 268.269 1.485 30 40 CDEB NC(=O)[C@@]1(c2ccccn2)O[C@@H]1c1ccc(F)cc1 162519 SXXUZNQDFMJVOX-OCCSQVGLSA-N 258.252 1.673 30 40 CDEB C[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H](C)O1 5120526 GKKADYMWRGKYEJ-GHMZBOCLSA-N 280.349 1.356 30 40 CDEB C#CCNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 12987972 RLIMNKWQLVADLR-UHFFFAOYSA-N 294.376 1.080 30 40 CDEB C#CCCNC(=O)c1ccc(O[C@@H]2CCSC2)nc1 225717205 GABGUJWGRAGZLE-GFCCVEGCSA-N 276.361 1.719 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cnn(C)c1 40510930 VCDXJWAEYJSDAI-UHFFFAOYSA-N 299.334 1.168 30 40 CDEB C#CCNC(=O)[C@H](C#N)C(=O)C1(c2cccc(C)c2)CC1 101118515 JLSYBPPUVFCCTF-CQSZACIVSA-N 280.327 1.485 30 40 CDEB C=CCN1C(=O)NC(=O)[C@H](Cc2ccccc2OC)C1=O 1438770 DJWUORVSFBHYTM-NSHDSACASA-N 288.303 1.118 30 40 CDEB Cn1c2ccccc2n2c(=O)[nH]c(=S)c(C#N)c12 12543976 ILIZLZKEJJTAFX-UHFFFAOYSA-N 256.290 1.720 30 40 CDEB CC(C)Cn1c(SCCC#N)nnc1N1CCOCC1 61155967 ZKWLOQYQFYVVAV-UHFFFAOYSA-N 295.412 1.776 30 40 CDEB C[C@H]1CN(CC(=O)Nc2cccc(C#N)c2)C[C@@H](C)O1 12620866 PHTSGKODSARIJU-TXEJJXNPSA-N 273.336 1.606 30 40 CDEB C[C@@H](OCCCn1cc(C#N)c(O)nc1=O)c1ccccc1 48331852 PDNPHAVHKDGGNE-GFCCVEGCSA-N 299.330 1.988 30 40 CDEB Cc1nn(CCC(=O)Nc2ccccc2)c(=O)c(C#N)c1C 12817574 HQCMNKPSMVHKGX-UHFFFAOYSA-N 296.330 1.761 30 40 CDEB C=CCNC(=O)COC(=O)c1cc(Cl)ccc1O 3485379 PMUSKRXIWJDRRM-UHFFFAOYSA-N 269.684 1.505 30 40 CDEB Cc1ccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 7861905 FTQVXIWRZUVTPF-UHFFFAOYSA-N 281.315 1.185 30 40 CDEB C=C(Cl)CN(CCC(=O)OC)C[C@@H]1CCCO1 71908410 NYUBTGYSGZJWTG-NSHDSACASA-N 261.749 1.783 30 40 CDEB COC[C@@H](C)N/C(N)=N/Cc1ccc(OC)c(C)c1 72272565 RSSFLPVLPZHBRR-LLVKDONJSA-N 265.357 1.443 30 40 CDEB COc1cc(C/N=C(/N)NC(C)(C)C)cc(OC)c1 72272438 PINGEGVRKBVHDW-UHFFFAOYSA-N 265.357 1.907 30 40 CDEB CC1(C)OB(c2cc(F)c(O)cc2F)OC1(C)C 306587900 MVXBILKGESXTHS-UHFFFAOYSA-N 256.057 1.970 30 40 CDEB COc1ccc([C@H]2[C@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218069765 PZQIJACFBFWKMR-SRVKXCTJSA-N 251.307 1.345 30 40 CDEB C=CCN(CCO)S(=O)(=O)Cc1ccccc1Cl 84938690 PXWXDFZWQAGADR-UHFFFAOYSA-N 289.784 1.650 30 40 CDEB C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)/C=C(/C)CC[C@@H]1O 49538595 KNEQPJSDSYNUHP-NRTWXSFBSA-N 264.321 1.492 30 40 CDEB endogenous,in-man Cc1ccc(F)c(S(=O)(=O)Nc2c(C#N)cnn2C)c1 97163187 SFLWACPSLDOSNS-UHFFFAOYSA-N 294.311 1.540 30 40 CDEB CCN1CCN(c2nn(-c3ccccc3)nc2C#N)CC1 256047370 MDSYQAVQYUCTEQ-UHFFFAOYSA-N 282.351 1.281 30 40 CDEB CCO/C(C)=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1 102239318 ZSLTWYNFUAKIHO-DHZHZOJOSA-N 272.282 1.738 30 40 CDEB CC(C)O[C@H]1N(C)C(=O)C(C#N)=NN1c1ccc(F)cc1 1418857 DFPRUGWQWVKZIB-AWEZNQCLSA-N 290.298 1.692 30 40 CDEB C[C@]1(/N=C/c2ccccc2O)CCS(=O)(=O)C1 3292302 ULVCCXPLEAHNPV-OXBCTQFSSA-N 253.323 1.388 30 40 CDEB N#Cc1ccc(N2CCCN(C(=O)[C@@H]3CCCO3)CC2)cc1 46846556 OIAGAEPROBBLOE-INIZCTEOSA-N 299.374 1.776 30 40 CDEB N#Cc1cn(Cc2ccc(N3CCCC3)cc2)c(=O)nc1O 48229548 IKMAOMIMPDWLDN-UHFFFAOYSA-N 296.330 1.469 30 40 CDEB N#Cc1ccc(N2CCN(c3ncccn3)CC2)nc1 12921420 YFSJATJPFOVCLM-UHFFFAOYSA-N 266.308 1.070 30 40 CDEB CCOC(=O)/C(=N\Nc1cc([N+](=O)[O-])ccc1C)C(C)=O 14921373 GQERWQHEGGQWMH-QINSGFPZSA-N 293.279 1.823 30 40 CDEB C#CCN(C)CC(=O)Nc1ccc(Br)cn1 71856521 WRWZTVDCELOCED-UHFFFAOYSA-N 282.141 1.348 30 40 CDEB N#Cc1ccc(S(=O)(=O)N[C@H]2CCOC2)c(Cl)c1 96500097 HDQNASJPQCBLRS-VIFPVBQESA-N 286.740 1.279 30 40 CDEB Cc1cc(S(=O)(=O)Nc2c(C#N)cnn2C)ccc1F 95945726 RVPPDIDBBHFOHH-UHFFFAOYSA-N 294.311 1.540 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C#N 218380586 BZERMNYEBIPVMC-AXFHLTTASA-N 270.741 1.071 30 40 CDEB C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cccs1 72238187 VWVAGEALOGMYRR-GXFFZTMASA-N 278.377 1.960 30 40 CDEB CCOc1cc(C#N)cc(N)c1OCC(=O)N(CC)CC 223703516 DUQVKRZAZONLDM-UHFFFAOYSA-N 291.351 1.786 30 40 CDEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1cncc(C)c1 96184358 SQRYXYDXQDSPIE-LSDHHAIUSA-N 271.364 1.865 30 40 CDEB COC(=O)c1cc(N2CCN(C(C)=O)CC2)ccc1C#N 169805448 KZTNAIVHVQDREU-UHFFFAOYSA-N 287.319 1.013 30 40 CDEB Cc1nnc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)o1 561055929 FFXDPURQELDDGA-UHFFFAOYSA-N 292.320 1.070 30 40 CDEB CC(C)(C#N)NS(=O)(=O)c1c(F)cccc1F 96502816 VWLBZQSOZXWJPJ-UHFFFAOYSA-N 260.265 1.545 30 40 CDEB COc1cc(/C=N/NC(N)=S)cc(Cl)c1O 13746977 NHFBSIDWJCNWCB-UUILKARUSA-N 259.718 1.221 30 40 CDEB CCCCCCCC(=O)/C=C/Sc1n[nH]c(=O)[nH]c1=O 1568538 HSLFTYLDRKRZSK-CMDGGOBGSA-N 297.380 1.994 30 40 CDEB C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)[C@H](C(=C)CC[C@H]2O)[C@H]1O 253389139 WARLGNPQOLLDPR-SQCNAZHOSA-N 280.364 1.820 30 40 CDEB biogenic,in-vitro Cn1cnc(N2CCC(C#N)(c3ccccc3)CC2)cc1=O 1888901322 MIAHXJLEGMWLGK-UHFFFAOYSA-N 294.358 1.842 30 40 CDEB N=C(N)Nc1ccc(Cc2ccc(N=C(N)N)cc2)cc1 5841000 VPFQDYYIEBRWAW-UHFFFAOYSA-N 282.351 1.488 30 40 CDEB Cc1occc1C(=O)[C@@H](C#N)C(=O)NC[C@@H]1CCCO1 103502300 MACVILFHAPAQNZ-CMPLNLGQSA-N 276.292 1.206 30 40 CDEB CCOC(=O)[C@@](C#N)(Cc1c[nH]c2ccccc12)NC(C)=O 1633433 SALBKJMLFPXFNF-INIZCTEOSA-N 299.330 1.672 30 40 CDEB CC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1ccc2c(c1)OCO2 6050403 PILSJDGXQKURHK-CQSZACIVSA-N 298.302 1.349 30 40 CDEB N#C[C@H]1C(=N)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccccc1 54473887 QYXBFOLJLVREOJ-BDAKNGLRSA-N 280.291 1.027 30 40 CDEB Cc1ccccc1-c1nnn(CC(=O)N(C)CCC#N)n1 58817109 BXMZWYCOLSLKGW-UHFFFAOYSA-N 284.323 1.021 30 40 CDEB C=CCNC(=S)N[C@@H](Cn1cccn1)C(C)(C)C 2770866 YFMJUAXQPMNLIX-NSHDSACASA-N 266.414 1.948 30 40 CDEB N#Cc1ccc(S(=O)(=O)NC2CCCC2)cc1 7375648 WAMZIQWGDIXURR-UHFFFAOYSA-N 250.323 1.779 30 40 CDEB CCOc1ccccc1C/N=C(/N)N1CCSCC1 97001244 MITPMWOTPDCNQI-UHFFFAOYSA-N 279.409 1.949 30 40 CDEB COCCS(=O)(=O)/N=C(\O)CCSCC(C)C 84575060 PCJWHZAXQOKZHJ-UHFFFAOYSA-N 283.415 1.698 30 40 CDEB CC(C)NC(=O)CCCC(=O)OC1CCN(CC#N)CC1 89885214 UFCPWBJRJGDCSJ-UHFFFAOYSA-N 295.383 1.212 30 40 CDEB Cc1cc(F)cc2c(N3CC[C@H](C(N)=O)C3)c(C#N)cnc12 76062967 ZLBVTPZRDJIWEK-JTQLQIEISA-N 298.321 1.866 30 40 CDEB N=C(N)N/C(N)=N/c1ccc2ccccc2c1[N+](=O)[O-] 31687776 XGMMPRQDDNRFIK-UHFFFAOYSA-N 272.268 1.177 30 40 CDEB C=CCNC(=O)[C@@]1(C)Oc2ccc(Cl)cc2NC1=O 41550467 FYLWXPVSUIGZLT-CYBMUJFWSA-N 280.711 1.732 30 40 CDEB C#CC(C)(C)N(C)S(=O)(=O)Cc1cccc(C#N)c1 192852298 NJBPQOMAUXBZKE-UHFFFAOYSA-N 276.361 1.732 30 40 CDEB C=CC/N=C(/NCc1nc(C2CC2)no1)N[C@@H]1C[C@H]1C 83902415 NAYUGZWVAHQEDF-MWLCHTKSSA-N 275.356 1.577 30 40 CDEB C=CCNC(=O)[C@@H](C)Oc1ccn(-c2ccccc2)n1 227150243 CDJYBRFQQNCZHU-GFCCVEGCSA-N 271.320 1.942 30 40 CDEB COCc1nn(Cc2ccc(OC)cc2)c(N)c1C#N 225847698 PUUCTVGXLJOCNK-UHFFFAOYSA-N 272.308 1.540 30 40 CDEB Cc1cn(-c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)cn1 198088811 DFDSTELKIFFASH-UHFFFAOYSA-N 285.156 1.875 30 40 CDEB Cc1c(B2OC(C)(C)C(C)(C)O2)cnn1CCF 230199052 DCQOAZFPIJZJSL-UHFFFAOYSA-N 254.114 1.460 30 40 CDEB Cn1nccc1C(=O)NCCC(=O)Nc1cccc(C#N)c1 96192403 ARZRIZJDPUAYTE-UHFFFAOYSA-N 297.318 1.050 30 40 CDEB C#CCOC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1 44868804 FGCQWONFMSMASD-UHFFFAOYSA-N 295.360 1.553 30 40 CDEB C=CC/N=C1\NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN12 89119916 MEKLNCUXQMIBLH-LLVKDONJSA-N 280.372 1.053 30 40 CDEB CC[C@](NC(=O)c1ccc(C#N)cc1)(C(N)=O)C(C)C 97237925 VTKZWZRFUGKRBD-OAHLLOKOSA-N 273.336 1.578 30 40 CDEB COCCN/C(N)=N/CCSc1ccccc1 195529769 WIFOQIULVRGURV-UHFFFAOYSA-N 253.371 1.329 30 40 CDEB CCCn1nnnc1/N=C(\O)c1cccc([N+](=O)[O-])c1C 569544 LAEZKNYFXMCBSR-UHFFFAOYSA-N 290.283 1.936 30 40 CDEB CCOC(=O)/C(Cc1ccccc1[N+](=O)[O-])=N/O 16943574 WDHQUAMJCNXGLN-FMIVXFBMSA-N 252.226 1.531 30 40 CDEB Cc1cc(=O)n(CCCOC(C)C)c(O)c1C#N 103624890 PTPMVSMJQWEBHQ-UHFFFAOYSA-N 250.298 1.549 30 40 CDEB C[C@@H]1CN([C@H](C)C(=O)Nc2cccc(C#N)c2)CCO1 103432935 SQYUNALZDNZSJK-VXGBXAGGSA-N 273.336 1.606 30 40 CDEB CCc1nccn1CC1CN(c2ccc(C#N)cn2)C1 2086881874 SBEPTMZJAXUOGJ-UHFFFAOYSA-N 267.336 1.849 30 40 CDEB C#CCNC(=O)CSc1nccc(C(F)(F)F)n1 40047196 LUUSHMLNNPQIMX-UHFFFAOYSA-N 275.255 1.337 30 40 CDEB C=CCn1cc(/C=N/NC(N)=S)c2ccccc21 103701327 SGZGGXLANPSXNK-OVCLIPMQSA-N 258.350 1.994 30 40 CDEB N#CCN(CC#N)C(=O)c1ccc2c(c1)OCCCO2 58149505 RGNPVDYYVPAJED-UHFFFAOYSA-N 271.276 1.337 30 40 CDEB COc1cc(CNC(=O)c2ccc(C#N)cc2)ccn1 48276172 VUWPCTPFLCRFQD-UHFFFAOYSA-N 267.288 1.892 30 40 CDEB CC/C(C)=N/Nc1nn2c(=O)cc(C)nc2s1 13894675 RJJQCTDSCGHVRU-WUXMJOGZSA-N 251.315 1.657 30 40 CDEB N#CCCn1ncc2c(NC[C@H]3CCOC3)ncnc21 65540288 UIMCNVLPVSPPRS-SNVBAGLBSA-N 272.312 1.188 30 40 CDEB N#Cc1ccccc1OCC(=O)OCC(=O)N1CCCC1 5505837 GGKCOXUNDRYFKZ-UHFFFAOYSA-N 288.303 1.103 30 40 CDEB O=[N+]([O-])c1ccccc1-c1nnc(SCC#CCO)o1 4776382 SBZODKQDDNBHIZ-UHFFFAOYSA-N 291.288 1.733 30 40 CDEB Cc1nc(Cn2cnc(C#N)c2C#N)nc2ccccc12 97050338 MKSGTKOJULDQIS-UHFFFAOYSA-N 274.287 1.926 30 40 CDEB Cn1cc(Br)cc1C(=O)NC1(C#N)CC1 76066285 ODAJMYUKBQMUAH-UHFFFAOYSA-N 268.114 1.574 30 40 CDEB C=CCCC[C@H](C)NC(=O)N1C[C@H](C)O[C@@H](CO)C1 190176081 NVTLZJZDPSHRTH-RWMBFGLXSA-N 270.373 1.522 30 40 CDEB CS(=O)(=O)[C@H]1CCC[C@H](Nc2nccnc2C#N)C1 77235642 VHZLSHNCOGJVTD-UWVGGRQHSA-N 280.353 1.116 30 40 CDEB N#Cc1cc(Br)ccc1N1CCO[C@H](CO)C1 96008500 DDOOGCLPIPWORB-NSHDSACASA-N 297.152 1.518 30 40 CDEB C#CCNC(=O)Nc1c[nH]c2ccc(OC)cc2c1=O 13565910 UCPFPTIDEZNEJV-UHFFFAOYSA-N 271.276 1.291 30 40 CDEB COc1ccc(/C=N/n2cnnc2-n2nc(C)cc2C)cc1 5960911 LWIWWTGAMVZHMC-RQZCQDPDSA-N 296.334 1.971 30 40 CDEB C[C@H]1CO[C@H](C)CN1CC(=O)Nc1sccc1C#N 27641187 GMGFTIHFBMHRNJ-VHSXEESVSA-N 279.365 1.667 30 40 CDEB CCC1(O)CCN(C(=O)C#Cc2ccccc2)CC1 81945029 CEZDNKLHHGJJBO-UHFFFAOYSA-N 257.333 1.802 30 40 CDEB CC#CCn1ccn(-c2cccc(F)c2)c(=O)c1=O 2086945982 BGAVIGFJDOCVIX-UHFFFAOYSA-N 258.252 1.162 30 40 CDEB Cc1ccc(/C=C/C(=O)[C@@H](C#N)C(=O)N2CCCC2)o1 103259660 LSRXOGDHRXXFQN-KTRBRXNASA-N 272.304 1.933 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCCC[C@@H]1[C@H](C)O 106791457 ZPQTUPQVBNZYTH-GZBFAFLISA-N 281.400 1.276 30 40 CDEB CN(C)CCNC(=S)Nc1ccc(CC#N)cc1 7369108 HKVPGRAQIDNSAP-UHFFFAOYSA-N 262.382 1.601 30 40 CDEB CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1/C=N/CCO 100644055 BMQDCQRDTBOYRF-NCPSJORJSA-N 259.309 1.397 30 40 CDEB O=C(c1cc2cc(F)ccc2[nH]1)N1CC[C@@H]2O[C@H]2C1 103719087 BVHLMPOSZYTXFK-STQMWFEESA-N 260.268 1.920 30 40 CDEB CCn1cc2nc(SCC#N)n(CC)c(=O)c2n1 2802621 FUTXDTYYSHNHLQ-UHFFFAOYSA-N 263.326 1.248 30 40 CDEB C=CCNC(=O)CCCN1C(=O)c2ccccc2C1=O 12859748 XRDOBMFAOWYQQH-UHFFFAOYSA-N 272.304 1.365 30 40 CDEB C=CCNC(=O)[C@H](C)Oc1cc(C(=O)O)ccc1C 13278179 WKRCNJULYQOCGM-JTQLQIEISA-N 263.293 1.763 30 40 CDEB Cc1cc(C(=O)Cn2cnc(C#N)c2C#N)c(C)[nH]1 97379803 PMXFPEQFPKCTKR-UHFFFAOYSA-N 253.265 1.454 30 40 CDEB COc1ccc(CN/C(N)=N/c2nc(C)cc(C)n2)cc1 19773804 YKFDAQBENFSNQH-UHFFFAOYSA-N 285.351 1.838 30 40 CDEB CCN1C(=O)/C(=C/c2ccco2)S/C1=N/n1cnnc1 5598032 IKEMEABPXADHDH-MVSUFEPBSA-N 289.320 1.627 30 40 CDEB C[C@@H](C#N)OC(=O)c1ccc(S(C)(=O)=O)cc1 5586059 UOKOHGDELNZIRY-QMMMGPOBSA-N 253.279 1.159 30 40 CDEB C/C(=N\NC(=S)N1CCSCC1)c1ccccn1 17127162 JTVNHSIQFMOZOD-GXDHUFHOSA-N 280.422 1.729 30 40 CDEB CCCCN/C(N)=N/CC(=O)N1CCc2ccccc21 69841080 DTQRUBNYESIYAL-UHFFFAOYSA-N 274.368 1.280 30 40 CDEB CCN(CCC#N)C(=O)[C@H](C(C)C)N1CCCC1=O 95979022 FKGYWWPYANHZQZ-ZDUSSCGKSA-N 265.357 1.396 30 40 CDEB CC(CO)(CO)NCc1ccccc1C(C)(C)C#N 95978745 HCVNDFDCMMEVDZ-UHFFFAOYSA-N 262.353 1.321 30 40 CDEB N#Cc1ccccc1-c1ccc(/C=N\NC(N)=S)o1 409007038 MKYZSYPLXIXVDH-PXNMLYILSA-N 270.317 1.985 30 40 CDEB CCOC(=O)/C([N+]#N)=C1\NN=C(c2ccccc2)O1 38191462 YQDBLGUREUXMBG-UHFFFAOYSA-O 259.245 1.553 30 40 CDEB N#CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1 95347953 CUWWKXLRWJRGGE-UHFFFAOYSA-N 285.391 1.877 30 40 CDEB C=CCO[C@H]1C[C@@H]2CN(Cc3ccco3)CCN2C1 96054957 IJHRGMSNRSJXGD-HIFRSBDPSA-N 262.353 1.741 30 40 CDEB CC(=O)Nc1ccc(C/C(N)=N/OC(=O)C(C)C)cc1 96191258 RXZJBQRSRIIMCA-UHFFFAOYSA-N 277.324 1.659 30 40 CDEB C=CCNC(=O)c1cc([C@@H]2CCCN(C)C2)ccn1 257259196 KXHDVZWIGIPYFS-CYBMUJFWSA-N 259.353 1.807 30 40 CDEB N#Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C3CC3)C2)c1 24973583 TVYIDTAANOUUCQ-LLVKDONJSA-N 269.304 1.508 30 40 CDEB CO[C@@H]1COC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1565546257 WXXBOAAZOGNPBD-ZDUSSCGKSA-N 292.379 1.867 30 40 CDEB C/C(=N\NC(=S)N1CCC(O)CC1)c1ccccn1 17108938 ORJRQSDBFDESGN-XNTDXEJSSA-N 278.381 1.137 30 40 CDEB COc1ccc(C(=O)/C=C/N2CCOCC2)cc1OC 32194242 YAHXIBIDWYPJSI-AATRIKPKSA-N 277.320 1.732 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)c1ccc(C)c(Cl)c1 100819245 GOTYPEYALRTEDO-SECBINFHSA-N 250.685 1.717 30 40 CDEB N#Cc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1 103502599 YKNXZYAUZYELID-CYBMUJFWSA-N 267.288 1.503 30 40 CDEB CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1cccc(F)c1 77831 UXTDPTJOPPDZHH-NSHDSACASA-N 265.240 1.060 30 40 CDEB Cc1nnc(NCC(=O)NCc2ccco2)c(C#N)c1C 24054910 HXPREZGMQKXDJW-UHFFFAOYSA-N 285.307 1.286 30 40 CDEB C#CCNC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C 24566754 NUXYPRJDEVSOEV-UHFFFAOYSA-N 297.362 1.188 30 40 CDEB C=CCOC(=O)[C@@H](C)OC(=O)O[C@H](C)C(=O)OCC=C 1698709 VFQMNLRSSLAMTM-NXEZZACHSA-N 286.280 1.375 30 40 CDEB COc1ccc(/C(C)=N\NC(=S)N(C)C)c(O)c1 104317625 CLWNQWBHUWAQFA-JYRVWZFOSA-N 267.354 1.561 30 40 CDEB CC/N=C1\S[C@@H](CC(=O)NC(C)C)C(=O)N1CC 101125309 UMELFLPWUSAFDZ-LZTQFINJSA-N 271.386 1.241 30 40 CDEB Cc1ccc(N(CC#N)C(=O)C[n+]2ccccc2)cc1 3270647 BLEHUTOXPMWWPU-UHFFFAOYSA-N 266.324 1.839 30 40 CDEB O=C(ON1C(=O)CCC1=O)c1ccc(C(F)(F)F)cc1 59824406 LCBFGXLSRQYKOO-UHFFFAOYSA-N 287.193 1.926 30 40 CDEB CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccccc1 100975294 DMWDUPRRXSLUMG-TWLKNAOBSA-N 298.389 1.715 30 40 CDEB Cc1ccc[n+](CC(=O)Nc2ccc3c(c2)OCO3)c1 3301970 DDNXIAIHHJDPJZ-UHFFFAOYSA-O 271.296 1.650 30 40 CDEB CCOc1cc(C#N)ccc1Oc1ccc2nnnn2n1 12891888 JOVNSZLYRWUTDD-UHFFFAOYSA-N 282.263 1.582 30 40 CDEB C=C[C@@H](C)NC(=O)N1CCC(CC(=O)N(C)C)CC1 96004742 JXOWPRHCUSLXOO-LLVKDONJSA-N 267.373 1.461 30 40 CDEB C=CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1 4072873 VYZNNCKJDVKCJN-UHFFFAOYSA-N 293.275 1.755 30 40 CDEB CN(C[C@H]1CCOC1)S(=O)(=O)Cc1cccc(C#N)c1 96454052 NQUPQOBYGZCGSR-CQSZACIVSA-N 294.376 1.356 30 40 CDEB CN(C[C@H]1CCCN1c1cccnn1)c1ccc(C#N)cn1 69874613 FOZXBWNQKYFAES-CQSZACIVSA-N 294.362 1.848 30 40 CDEB C=CCC[C@@H](O)CN1CCCC[C@H](N2CCN(C)CC2)C1 95995346 QCOKWFIBDAPMRV-DLBZAZTESA-N 295.471 1.415 30 40 CDEB COC(=O)C1=C(C)N/C(=N\C#N)N[C@@H]1c1ccc(C)cc1 72467765 PCXXFALJLBAPDH-CYBMUJFWSA-N 284.319 1.513 30 40 CDEB O=C(NCC#CCN1CCOCC1)Nc1ccccc1 75164895 UGGMOMYTFPWTDK-UHFFFAOYSA-N 273.336 1.144 30 40 CDEB C=CCNC(=O)Nc1nc(C)c(C(=O)OCC)s1 38671374 INMTWVKKVOEQBF-UHFFFAOYSA-N 269.326 1.936 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@H]2C=O)cc1 225665899 DOMIWJIYVUDXMQ-RWMBFGLXSA-N 252.335 1.575 30 40 CDEB CNC(=NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)NC 195529925 GWHMYGUYWXTBGV-NSHDSACASA-N 284.404 1.428 30 40 CDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1ccnnc1)C2 253376060 RXCZXVHJNPKMIN-XQQFMLRXSA-N 259.309 1.282 30 40 CDEB CCc1ccc(S(=O)(=O)N2CCOC[C@H]2C#N)s1 96428483 MJXXSYOICSOKAB-SECBINFHSA-N 286.378 1.224 30 40 CDEB COc1ccc(N/N=C2\C(=O)NN=C2C(F)(F)F)cc1 5513761 NNXLSIVOEADLHC-UHFFFAOYSA-N 286.213 1.511 30 40 CDEB N#Cc1ccsc1NC(=O)CCN1CCC(O)CC1 21472425 DKGGWGVIBAYECF-UHFFFAOYSA-N 279.365 1.405 30 40 CDEB C/N=C1\S[C@@H](C(=O)Nc2ccccc2)CC(=O)N1C 91076 NFCNSMBTRYFSME-YAWLZAOSSA-N 277.349 1.575 30 40 CDEB N#Cc1cc([N+](=O)[O-])c(-[n+]2ccccc2)cc1C#N 1441457 SMXCRZKZLZIGNK-UHFFFAOYSA-N 251.225 1.615 30 40 CDEB C=CC[C@]1(Cl)C(=O)C(Cl)=C(N)C1(OC)OC 100101780 YXLOQWDRMYYQLS-VIFPVBQESA-N 266.124 1.521 30 40 CDEB biogenic O=S(=O)(/N=C(\O)C1CC1)c1ccc2c(c1)OCCCO2 42338889 GEWZQUPBJGVQHX-UHFFFAOYSA-N 297.332 1.903 30 40 CDEB COc1ccc2nc(SCC(N)=O)c(C#N)cc2c1 422028 VHCKRKPMOJBFMQ-UHFFFAOYSA-N 273.317 1.692 30 40 CDEB Cc1ccc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)c1 2064031 PVZCMJRZQDPELP-UHFFFAOYSA-O 272.284 1.829 30 40 CDEB CC(=O)/C(=C\NC(N)=S)C(=O)Nc1ccc(Cl)cc1 104305249 ZOKOQDLENFWUKM-UXBLZVDNSA-N 297.767 1.585 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1ccc([N+](=O)[O-])cc1 100200489 BDZVKXCAHOSLIE-POHAHGRESA-N 251.194 1.392 30 40 CDEB N#Cc1cnn(-c2ccc(NC(=O)N3CCCC3)cc2)c1N 58406804 OPVNASFDPOETSZ-UHFFFAOYSA-N 296.334 1.954 30 40 CDEB CCCOc1ccc(/C=N/N2CCN(C)CC2)c(O)c1 3225828 MEOHUCXCMCVMMV-FOWTUZBSSA-N 277.368 1.762 30 40 CDEB CC(=O)O[C@@H]1C[C@@H]2/C(=C/[N+](=O)[O-])C(=O)[C@]1(C)C2(C)C 102933733 ILQGVKFYAJGOKQ-LZJCWRPBSA-N 267.281 1.714 30 40 CDEB CCOCc1cccc(NC(=O)C(=O)N(C)CCC#N)c1 95461130 BIJWYCMHRTYXJE-UHFFFAOYSA-N 289.335 1.534 30 40 CDEB Cc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)s1 9109507 FBENZQSCNHOSSL-HRRMIQFSSA-N 297.361 1.453 30 40 CDEB N#Cc1ncn(C[C@H]2CN(c3ccccc3)C(=O)O2)c1C#N 97148267 CUVWKDIKVQPRNY-LBPRGKRZSA-N 293.286 1.652 30 40 CDEB Cn1cc(C#N)c(NC(=O)NC[C@H]2Cc3ccccc3O2)n1 72314264 VIQZZHZXARSKPT-GFCCVEGCSA-N 297.318 1.417 30 40 CDEB C=C(C)CN1C(=O)C(=O)N(C2CCCCC2)C1=O 72312955 CAKHDYSGMPMBON-UHFFFAOYSA-N 250.298 1.686 30 40 CDEB N/C(=N\OC(=O)c1cccc(F)c1)c1ccncc1 18122601 CSQCAHAKYMFXRK-UHFFFAOYSA-N 259.240 1.698 30 40 CDEB CCN(C)c1ccc(/C(O)=N/S(C)(=O)=O)cc1 97038907 QFQLQNMZNPYHIX-UHFFFAOYSA-N 256.327 1.407 30 40 CDEB Cn1nccc1C[C@H](C=O)CNC(=O)OC(C)(C)C 98095854 JYPVVDBCJZRICL-JTQLQIEISA-N 267.329 1.302 30 40 CDEB CC1(O)CCC(NC(=O)CNc2ccc(C#N)cc2)CC1 75104421 PIWDIZMCAIKMBB-UHFFFAOYSA-N 287.363 1.780 30 40 CDEB Cc1cc(Cl)nc(/N=C(\N)N2CCCCC2)n1 20353362 QUMLOFYYLYSHQR-UHFFFAOYSA-N 253.737 1.871 30 40 CDEB CC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1cccc([N+](=O)[O-])c1 408731936 QXBDQWCVMVEZKA-CYBMUJFWSA-N 299.290 1.529 30 40 CDEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@H]1c1ccccc1C 72467752 FFUXAHMXRIZEQC-AWEZNQCLSA-N 298.346 1.903 30 40 CDEB C=CCNC(=O)Cn1cc(COc2cccc(C)c2)nn1 227160306 PPTKBYXTJHXJCR-UHFFFAOYSA-N 286.335 1.468 30 40 CDEB CSC(C)(C)CNC(=O)NC1CCN(CC#N)CC1 95404605 SOWBXWDODVKIHE-UHFFFAOYSA-N 284.429 1.415 30 40 CDEB COc1ccc(/C=N/[C@@H]2C=CS(=O)(=O)C2)cc1 5675701 ACFDEFITIRQYTE-KAQJVSAMSA-N 251.307 1.425 30 40 CDEB CC(=O)Nc1cccc(Cn2c(C)nc(C#N)c2C#N)c1 155314550 AAQAMPTUGGTZGQ-UHFFFAOYSA-N 279.303 1.942 30 40 CDEB N#Cc1ccc(N2C[C@H]3CCCC[C@@]3(CO)C2)nc1 1888843732 ZBDGFWLPSMFQHL-HIFRSBDPSA-N 257.337 1.942 30 40 CDEB C[C@H](C#N)CN(C)C(=O)Cc1noc2ccccc12 42460092 SHWNSXKESXPNBB-SNVBAGLBSA-N 257.293 1.988 30 40 CDEB COc1ccc(Cl)cc1CO/N=C(/N)c1cnn(C)c1 77384684 WZBRHIPYDLGBMG-UHFFFAOYSA-N 294.742 1.919 30 40 CDEB COC(=O)[C@@H](C)N1CCN([C@@H](C#N)c2ccccc2)CC1 78968944 JBHNTTXGARXWRJ-HIFRSBDPSA-N 287.363 1.430 30 40 CDEB CN(Cc1ccncc1)C(=O)COc1ccc(C#N)cc1 35207655 WXURCXGJCYJQPI-UHFFFAOYSA-N 281.315 1.991 30 40 CDEB C=CCNc1nn2c(=O)c(C(C)(C)C)nnc2s1 26443604 NFUGCMNNRXQZKB-UHFFFAOYSA-N 265.342 1.441 30 40 CDEB COc1ccc(CNC2(CCO)CCOCC2)cc1C#N 95416738 HDRMEWBAZNZELN-UHFFFAOYSA-N 290.363 1.588 30 40 CDEB COC(=O)c1ccc(/C=N/Nc2ccc3nncn3n2)cc1 2685575 RRYYPEUBKGWWQC-OVCLIPMQSA-N 296.290 1.357 30 40 CDEB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@H]21 101839094 HQTCRHINASMQOA-ARFNZGECSA-N 264.277 1.239 30 40 CDEB CNC(=S)NCCC/C(=N/O)c1cccs1 9314403 YRQIUROEEYCUEN-JYRVWZFOSA-N 257.384 1.801 30 40 CDEB CCSc1ccc(C(=O)n2ncc(C#N)c2N)cn1 69396670 KKDVYFAMUKLEFA-UHFFFAOYSA-N 273.321 1.532 30 40 CDEB Cc1cnc(S(=O)(=O)CCCC(C)(C)C#N)nc1 91575190 JCCWUUOXEPJVIN-UHFFFAOYSA-N 267.354 1.889 30 40 CDEB CCO[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cccnc1 69573478 MVUIDRSDYPLEBU-ZJUUUORDSA-N 270.310 1.152 30 40 CDEB N#Cc1ccc(N2CCCC[C@H]2CN2CCOCC2)nc1 71902740 ARGCEZYZYSOEAB-HNNXBMFYSA-N 286.379 1.644 30 40 CDEB CC(C)(C)[C@H](NC(=O)C#Cc1ccccc1)C(N)=O 89694531 YJAQWKIBWUWSHU-CYBMUJFWSA-N 258.321 1.054 30 40 CDEB CC(=O)C1=C(C)N(N)C(=S)N[C@H]1c1ccco1 408732169 SXWLEXRYYWHUMF-JTQLQIEISA-N 251.311 1.248 30 40 CDEB CCc1ncc2c(n1)CN(c1ccc(C#N)cn1)CC2 72268321 FOTLDJKLTHZOTM-UHFFFAOYSA-N 265.320 1.868 30 40 CDEB CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C(=O)O 218020914 MAGZZDGIZDVTJF-NTZNESFSSA-N 279.317 1.182 30 40 CDEB N#Cc1ccc(CN[C@@H](C(N)=O)c2ccc(F)cc2)o1 130831527 ZFGSMISRQXSJHH-CYBMUJFWSA-N 273.267 1.607 30 40 CDEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)N(C)C)C2 96050033 DIOPZUNDIRZOGB-OAHLLOKOSA-N 279.384 1.701 30 40 CDEB N#CCCn1nnc([C@H](NC(=O)c2ccccc2)C2CC2)n1 96410935 HJXDKZCYXIRQQH-CYBMUJFWSA-N 296.334 1.468 30 40 CDEB COC(=O)c1ccc(Cl)c(CN2CCOC[C@H]2C#N)c1 96500527 OMJQHMGOGBFYJD-GFCCVEGCSA-N 294.738 1.851 30 40 CDEB C/C(=N\NC(=S)N1CCCC1)c1cccc[n+]1[O-] 16940123 AVLVFLFNIUFNDR-JLHYYAGUSA-N 264.354 1.014 30 40 CDEB N#Cc1ccc(C(=O)Nc2nnc(-c3ccno3)o2)cc1 12234415 FEJDYQXSQOJOIA-UHFFFAOYSA-N 281.231 1.849 30 40 CDEB C=CCOC[C@@H]1CN(C(=O)C(C)(C)C)Cc2nnn(C)c21 2055747915 ZFKSDMCDMRJKLG-NSHDSACASA-N 292.383 1.490 30 40 CDEB N#Cc1ccccc1NC(=O)NC(=O)c1cccnc1 3851504 FRNBNEXMVVEOGV-UHFFFAOYSA-N 266.260 1.915 30 40 CDEB CN(CC#N)C(=O)CCCc1nc2ccccc2c(=O)[nH]1 58391552 JNDUWOVCNNBNHD-UHFFFAOYSA-N 284.319 1.228 30 40 CDEB C/C(=N/Nc1nc(C)cc(=O)[nH]1)c1ccc(O)cc1 26508653 GKRFDFLQFODELS-SXGWCWSVSA-N 258.281 1.620 30 40 CDEB Cc1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)no1 3474204 MTUSLIQXBNWGDC-UHFFFAOYSA-N 285.259 1.650 30 40 CDEB C=CCOC1CCN(C(=O)[C@H]2C[C@H]2c2cnn(C)c2)CC1 84317680 LYGICGIAIFCZQO-GJZGRUSLSA-N 289.379 1.717 30 40 CDEB N#Cc1cccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)c1 7395803 IDLGHDBXRMWKNB-ZDUSSCGKSA-N 288.303 1.010 30 40 CDEB CCNC(=O)COc1ccc(/C=N/OCC)cc1OC 17696186 DJXMEQPZGDQZAJ-CXUHLZMHSA-N 280.324 1.581 30 40 CDEB C/N=C(/NCCCOCc1ccco1)N[C@H]1C[C@H]1C 95959957 HLSWYRIKUWHKQQ-YPMHNXCESA-N 265.357 1.760 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)C(=O)C=C(C)[C@H]3C[C@@H]12 72320075 XAFJIIZCMNHLRS-WXCPYFSPSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro CC#CCN1CCOC[C@H]1CC(=O)c1ccccc1 97095924 PMQWTVAPHWEVBX-OAHLLOKOSA-N 257.333 1.984 30 40 CDEB Cc1nnc(SCC(=O)N(C)C2CC2)c(C#N)c1C 96500556 SHTOHJKENSKEKP-UHFFFAOYSA-N 276.365 1.678 30 40 CDEB CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@H]1S(C)(=O)=O 252514452 CMFZPBWFDROWEW-YRGRVCCFSA-N 293.344 1.270 30 40 CDEB CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@]1(O)CO 253390469 MMMVWBXLRFTTSV-MMMKDXCPSA-N 268.353 1.042 30 40 CDEB biogenic,in-vitro CCn1cc(S(=O)(=O)Nc2ccc(F)cc2C#N)cn1 95466319 PAZBQOOLWWIVEX-UHFFFAOYSA-N 294.311 1.715 30 40 CDEB COc1ccc(/N=C2\S[C@@H](C(=O)O)CC(=O)N2C)cc1 12417078 SHHMYICJNAACAQ-YAWLZAOSSA-N 294.332 1.731 30 40 CDEB C=C(C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)CCC[C@@](C)(O)[C@H]2C1 253389910 MQVIVQPBSOYUPI-JQPXUNLUSA-N 268.353 1.956 30 40 CDEB biogenic,in-vitro Cn1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cn1 20606711 BDFGQSUILKULLD-LBPRGKRZSA-N 270.296 1.034 30 40 CDEB Cc1nnc(N/N=C/c2cccc3ccccc23)n1N 4866366 HUXDTEKEWUGNIS-CXUHLZMHSA-N 266.308 1.900 30 40 CDEB O=C1N[C@@H](c2cccc(O)c2)C(C(=O)c2ccco2)=C1O 4901730 KXMHLAZHESWIHG-LBPRGKRZSA-N 285.255 1.851 30 40 CDEB CCN/C(N)=N/c1nc(C)c2cc(OC)ccc2n1 59383120 DZCBKBZXYQOWCX-UHFFFAOYSA-N 259.313 1.503 30 40 CDEB COc1ccc(C(C)=O)cc1C/C(O)=N/c1ncn[nH]1 26261862 TYBLSJQRKMFFSQ-UHFFFAOYSA-N 274.280 1.847 30 40 CDEB N#Cc1ccc(C(=O)N[C@H](C(N)=O)c2ccc(F)cc2)nc1 97146962 ZRFCYGBWYSNUEU-ZDUSSCGKSA-N 298.277 1.049 30 40 CDEB CCc1ccccc1NN=C1C(=O)N(C)C(=O)N(C)C1=O 104124670 QOWHYSNJZAUWIL-UHFFFAOYSA-N 288.307 1.067 30 40 CDEB CCN(CC)CC#C[C@H](C)OC(=O)c1ccc(=O)n(C)c1 95429443 VCRIHMWXDPKYHK-ZDUSSCGKSA-N 290.363 1.276 30 40 CDEB Cc1nc(C)c(C#N)c(S[C@H](C)C(=O)NC2CC2)n1 29673761 DKLAAMLDKWUXCX-MRVPVSSYSA-N 276.365 1.724 30 40 CDEB N#Cc1nccnc1N[C@@H]1CCO[C@]2(CCSC2)C1 95426385 LYFXXTLUESPQGR-ZWNOBZJWSA-N 276.365 1.815 30 40 CDEB CS(=O)(=O)/N=C(\O)c1cc(-c2ccccc2)no1 48487099 AMVMPNQCNNBZDD-UHFFFAOYSA-N 266.278 1.606 30 40 CDEB N#Cc1ncn(Cc2ccccc2Br)n1 14143683 GYRMVUGQGFTBQQ-UHFFFAOYSA-N 263.098 1.961 30 40 CDEB O=C(N/C=N\O)c1cc(C(=O)c2ccccc2F)c[nH]1 4642396 YFNBHFITOJAAHK-UHFFFAOYSA-N 275.239 1.532 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1Cl)C(=O)N1CCNC1=O 8256724 GAEDVWBSHBJURE-QMMMGPOBSA-N 293.710 1.531 30 40 CDEB C#CCN1CCC(CCCN2CCOCC2)CC1 97056012 SRDRORFBSREBKT-UHFFFAOYSA-N 250.386 1.444 30 40 CDEB C=C(Br)CN(C)C[C@@H]1CCS(=O)(=O)C1 71921066 IUBWPUWMSHCAGW-VIFPVBQESA-N 282.203 1.262 30 40 CDEB C=C(Br)CN(C)[C@@H](C)[C@H](C)S(C)(=O)=O 71904934 ISPNRNUCBYXTSG-IUCAKERBSA-N 284.219 1.648 30 40 CDEB N#Cc1ncn(CC(=O)N2CCCc3ccccc32)c1C#N 97050359 SLSNZKWBTVDHJU-UHFFFAOYSA-N 291.314 1.606 30 40 CDEB C[C@@H](CNc1nccc(C#N)c1[N+](=O)[O-])[S@@](C)=O 95973787 MKBYFCTVUWRJJB-VIIUKITBSA-N 268.298 1.040 30 40 CDEB CC(=O)N1CCC(=NOS(=O)(=O)c2ccccc2)CC1 408613050 WXMRNEXHXPKTAM-UHFFFAOYSA-N 296.348 1.390 30 40 CDEB C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)Nc2cccc(C#N)c2)CC1=O 195531157 JGRWGIALQCBHOW-SWHYSGLUSA-N 298.346 1.689 30 40 CDEB C=CCn1nc(-c2cccs2)cc(C(=O)O)c1=O 225962552 OBTXTSJWAJNVTQ-UHFFFAOYSA-N 262.290 1.856 30 40 CDEB C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(C)=O 222743193 SAXATLFGSWPDDQ-LBPRGKRZSA-N 260.337 1.726 30 40 CDEB N#Cc1ccc(N2CCCC[C@@H]2Cn2cncn2)nc1 72276505 HVECBIOHKMEDGO-CYBMUJFWSA-N 268.324 1.604 30 40 CDEB CC(C)[C@@H](CC(=O)O)NS(=O)(=O)c1cccc(C#N)c1 97022283 LLDJHMCXSMXBKR-GFCCVEGCSA-N 296.348 1.336 30 40 CDEB O=C(O)CCO/N=C1/Oc2ccc(Cl)cc2C1=O 5760596 PIQZHIJPIIMTBO-ACCUITESSA-N 269.640 1.720 30 40 CDEB CCN(CC)c1nc(N)c2c(N)nc(OC)cc2c1C#N 19791573 KGKGIFQLNAEGNA-UHFFFAOYSA-N 286.339 1.521 30 40 CDEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(O)c1 169690743 AWWXQDIPSLZJHT-NXKDQJSNSA-N 296.326 1.923 30 40 CDEB O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1cccnc1 1647022 RJBSVGKAVREQEO-GZTJUZNOSA-N 279.303 1.439 30 40 CDEB Cc1cc(C)nc(N/N=C/c2ccc(O)c(O)c2O)n1 6566138 FRZZZACIQMNAGZ-MKMNVTDBSA-N 274.280 1.656 30 40 CDEB Cc1ccccc1C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 13014560 SYPBZZBBYCFFAQ-CMDGGOBGSA-N 284.315 1.289 30 40 CDEB N#Cc1ccc(Cl)cc1N1CCN2C(=O)NC[C@@H]2C1 91756090 RCZLUEVCVBEMBL-LLVKDONJSA-N 276.727 1.425 30 40 CDEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccoc2)C1 225484902 OIHJQDZGMUHOSJ-LBPRGKRZSA-N 298.302 1.625 30 40 CDEB O=C1C(Cl)=C(Cl)C(=O)c2c(O)c(O)cc(O)c21 3985095 JYSPNUUGOPMAHB-UHFFFAOYSA-N 275.043 1.872 30 40 CDEB biogenic CC(=O)/C=C(/C)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 4893088 RCMNBNAFSLIBLN-VTLBSYCISA-N 294.307 1.072 30 40 CDEB O[C@](C#CCN1CCOCC1)(c1ccccc1)C1CC1 26568929 GLXSPIZLVFEIKI-QGZVFWFLSA-N 271.360 1.620 30 40 CDEB C=CCN1CC2=C(C1=O)[C@@H](c1cccs1)NC(=O)N2C 35590348 HDKMDIGCCZMBOR-GFCCVEGCSA-N 289.360 1.727 30 40 CDEB C=CC/N=C(/NCCCC)NCCC(=O)NCCC 89954712 RSGLMMVGDAHWFB-UHFFFAOYSA-N 268.405 1.424 30 40 CDEB CSc1ncc(Cl)c(C(=O)N(CC#N)CC#N)n1 9340569 CUQAJQYXMQJGLK-UHFFFAOYSA-N 281.728 1.341 30 40 CDEB C[C@](O)(C#C[C@](C)(O)c1cccnc1)c1cccnc1 4343029 QQQJHIAUCGTUQU-HOTGVXAUSA-N 268.316 1.595 30 40 CDEB C[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccccc1Cl 14143781 QHSPVRKHLUYNDT-VIFPVBQESA-N 289.726 1.681 30 40 CDEB C=CCNC(=O)C(=O)Nc1cc(OC)c(Cl)cc1OC 4694419 FBDJOYXVDHOARI-UHFFFAOYSA-N 298.726 1.598 30 40 CDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccc(OC)cc1)NC(=O)N2 4854728 WXBKXUXOOFUSPG-CQSZACIVSA-N 299.330 1.331 30 40 CDEB CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 4905470 WRKRNGSTHKLYSY-UHFFFAOYSA-N 274.280 1.135 30 40 CDEB CCCCCCCC[S@@](=O)[C@H]1CS(=O)(=O)C[C@@H]1O 17595975 YUJXUOJYVMSVLP-PRXAMGSTSA-N 296.454 1.254 30 40 CDEB N#Cc1ccc(CNC[C@@H]2COC3(CCOCC3)O2)o1 95991127 IHEWMRJOZKDMAI-CYBMUJFWSA-N 278.308 1.163 30 40 CDEB Oc1ccc2ccccc2c1/C=N\CCN1CCNCC1 26842726 BWTQIMTUJKBPOA-UYRXBGFRSA-N 283.375 1.870 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)CN1C[C@H](C)S[C@H](C)C1 72769352 GRMAFBHVVQTBEE-UPJWGTAASA-N 283.441 1.820 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)COC 218423059 SMXICOHQYLQYDV-MJBXVCDLSA-N 297.351 1.883 30 40 CDEB C[C@@H]1CCCN(c2c(N)cc(C#N)n2Cc2nccn2C)C1 225865934 WALUXSDKIUCCTD-GFCCVEGCSA-N 298.394 1.960 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C#N)C=O 225632813 HSGZMAKLPZLPIZ-RWMBFGLXSA-N 263.318 1.296 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)C=O)cc1 225660030 NEQHQCNJQXPKQZ-KFWWJZLASA-N 291.372 1.858 30 40 CDEB CC/N=C(/NC[C@H]1CC(=O)Nc2ccccc21)N(C)C 195545208 SKFDADLDGSTKFB-LLVKDONJSA-N 274.368 1.640 30 40 CDEB N#Cc1ccsc1C(=O)OC[C@H]1CC(=O)N(C2CC2)C1 96461319 NBINPENOWYKBSE-VIFPVBQESA-N 290.344 1.787 30 40 CDEB CN1C[C@@H](CO)CC12CN(Cc1ccccc1C#N)C2 585093839 IOKKPKVTWOXILQ-ZDUSSCGKSA-N 271.364 1.057 30 40 CDEB O=C1OCCN1/N=C\C=C/c1ccc([N+](=O)[O-])o1 17313392 VVCKHODQOZBLBQ-SXZIRAFMSA-N 251.198 1.639 30 40 CDEB COc1ccc(O)c(/C=N/[C@H](Cc2c[nH]cn2)C(=O)O)c1 19118055 HIPIWNVHNVOURY-VOMFFSSUSA-N 289.291 1.239 30 40 CDEB Cc1n[nH]c(N/N=C/c2cc(Cl)ccc2O)nc1=O 15015596 LVXVSLKONBCSON-WLRTZDKTSA-N 279.687 1.278 30 40 CDEB C=CCNC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] 23391675 QPWCHBKVALXDFT-UHFFFAOYSA-N 251.242 1.911 30 40 CDEB C=CCn1c(=O)c2sccc2n(CC#CC)c1=O 1775967720 ALHHBZOOUYFFMI-UHFFFAOYSA-N 260.318 1.434 30 40 CDEB CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)Nc1ccccc1C#N 585149888 XIGVQZXVMREIME-YPMHNXCESA-N 285.347 1.905 30 40 CDEB COC(=O)[C@H]1CCCC2=C(C)C(=O)CC[C@]21C(=O)OC 343238 CLVXVPBARWOBRQ-ABAIWWIYSA-N 280.320 1.798 30 40 CDEB CNC(=O)CNC(=O)c1ccccc1-c1ccccc1C#N 25268834 IQBADBHTOHTAKJ-UHFFFAOYSA-N 293.326 1.701 30 40 CDEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NC1CC1 8300537 PQTINVDQBZCSRK-GMXVVIOVSA-N 265.426 1.509 30 40 CDEB biogenic,in-vitro N#C[C@H](CN1CCOCC1)[C@H](O)c1ccc([N+](=O)[O-])cc1 58159398 KUKKZGBTFIUCQJ-TZMCWYRMSA-N 291.307 1.100 30 40 CDEB N#Cc1cccnc1NCc1cccnc1N1CCOCC1 45026579 SSSNRMAQVXORRP-UHFFFAOYSA-N 295.346 1.797 30 40 CDEB Cc1cnc(C(=O)OCCOc2ccc(C#N)cc2)cn1 11481024 BOOTWXOTAFRBAQ-UHFFFAOYSA-N 283.287 1.893 30 40 CDEB O=S(=O)(/N=C(\O)CCn1cccn1)c1ccccc1 48405656 JMNUNIFZGFFIEG-UHFFFAOYSA-N 279.321 1.619 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)[C@@H]3CC=CCC3)CC2)nc1 71820124 WBWROJLMTPXGDI-OAHLLOKOSA-N 296.374 1.958 30 40 CDEB Cc1nnc(N/N=C/c2ccccc2Cl)n1N 18173291 QASXIRPKLVQVCS-AWNIVKPZSA-N 250.693 1.400 30 40 CDEB CCN(CC)S(=O)(=O)/N=C/c1ccc2c(c1)OCO2 18192059 RSASZMRTYYZXBZ-MDWZMJQESA-N 284.337 1.421 30 40 CDEB C=CCN/C(=N\C)NCc1ncc(C)c(OC)c1C 95350540 IJXYYGOBJGGRNN-UHFFFAOYSA-N 262.357 1.558 30 40 CDEB CCNS(=O)(=O)[C@H]1CCN(c2ccc(F)cc2C#N)C1 92700939 YENVTZFIAPTVSA-LBPRGKRZSA-N 297.355 1.215 30 40 CDEB CCN(CC)C(=O)CNc1ccc(Cl)c(C#N)n1 67369728 KAAHTTSLRHEXCA-UHFFFAOYSA-N 266.732 1.887 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(Cl)cc1 218590826 COSXVMMEHCTKAV-GARJFASQSA-N 258.726 1.666 30 40 CDEB Cc1cc(NCCO)nc(NC[C@H]2CCCO2)c1C#N 71280307 ZHUUTVNOQYIKTK-LLVKDONJSA-N 276.340 1.257 30 40 CDEB COc1ccccc1/C=N\Nc1nc(C)cc(=O)[nH]1 31667462 IMVWTINQRZDOGZ-ZSOIEALJSA-N 258.281 1.533 30 40 CDEB Cc1ccn(CCO[C@@H]2CCCCO2)c(=O)c1C#N 194719125 KLXFHJSMDKWDTR-CYBMUJFWSA-N 262.309 1.572 30 40 CDEB C/N=C(/NC)NCCCCN1C[C@@H](C)C[C@@H](C)C1 69418650 YFGCCTOMJOITNO-BETUJISGSA-N 254.422 1.539 30 40 CDEB COc1ccc(N2CCN(C(=O)C(C)(C)C#N)CC2)cc1 32937580 AZBWRDIUVYVGSB-UHFFFAOYSA-N 287.363 1.894 30 40 CDEB N#Cc1cnn(-c2ccc(C(=O)N3CCCCC3)cc2)c1N 57964251 SKHNXQUNBKVONP-UHFFFAOYSA-N 295.346 1.952 30 40 CDEB C=CCNC(=O)COc1cccc2c(=O)n(CC)ccc12 16689936 BUKRJRBUIHDCMK-UHFFFAOYSA-N 286.331 1.702 30 40 CDEB COc1ccc(Cl)cc1C/C=N/NC(N)=S 16920283 GYAFKIOVDQPRNF-WLRTZDKTSA-N 257.746 1.710 30 40 CDEB C[C@@H](Sc1ncn[nH]1)C(=O)Nc1cccc(C#N)c1 5736996 LGQRWAFDTCGORT-MRVPVSSYSA-N 273.321 1.796 30 40 CDEB N#Cc1c2c(c(N3CCOCC3)[nH]c1=S)CCC2 495749 FOFCKHVXOFREIL-UHFFFAOYSA-N 261.350 1.941 30 40 CDEB O=C(CCCCCNC(=O)c1ccccc1)C[N+](=O)[O-] 101921600 DASICZXSZCAEKR-UHFFFAOYSA-N 278.308 1.823 30 40 CDEB C=CCNC(=O)Cn1cc(C(=O)OC)c2ccccc21 20900602 RSMUFRNQTNVHOV-UHFFFAOYSA-N 272.304 1.730 30 40 CDEB Cc1nn(C)c(C)c1S(=O)(=O)/N=C(\O)c1ccccc1 42325521 URCFIUBXFARKLS-UHFFFAOYSA-N 293.348 1.730 30 40 CDEB C=CCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O 1710549 AKMVHNQHRSKFLU-UHFFFAOYSA-N 272.304 1.548 30 40 CDEB O=C(ON1C(=O)CCC1=O)c1ccc2ccccc2n1 2579311 IMTUBZOIPOXUTD-UHFFFAOYSA-N 270.244 1.456 30 40 CDEB C=CCNC(=S)NNC(=S)NC1CCCCC1 6819912 KOARYULZNHZQOT-UHFFFAOYSA-N 272.443 1.348 30 40 CDEB C=CCn1nnnc1NCc1cccc(OC)c1OC 7601905 FGQYFGVWKMMNEW-UHFFFAOYSA-N 275.312 1.488 30 40 CDEB CC(=O)N1CCC[C@@H](C(=O)NCc2cccc(C#N)c2)C1 45215235 HISMAHNVJXBUPU-OAHLLOKOSA-N 285.347 1.433 30 40 CDEB Cc1[nH]c(=O)c(C#N)cc1-c1ccn2ccnc2c1 100080204 MPZGYNGREHCQCZ-UHFFFAOYSA-N 250.261 1.870 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccn(C)n1 12686306 XTRUWBAZQTWWSL-JTQLQIEISA-N 270.292 1.698 30 40 CDEB O=[N+]([O-])c1ccc(N/N=C/[C@@H]2C=C(CO)OC=C2O)nc1 100525830 HPLJDMPYMGWYQM-LKNLMNAZSA-N 292.251 1.310 30 40 CDEB CN(C)C(=O)[C@H]1CCCN1C(=O)c1cccc(C#N)c1 71814029 HYIHUKRDFZRQJL-CYBMUJFWSA-N 271.320 1.251 30 40 CDEB CCCCN(CC(=O)NCC#N)CC(F)(F)F 71900522 BKMUCXMDPMYMAW-UHFFFAOYSA-N 251.252 1.291 30 40 CDEB COc1ccc([N+](=O)[O-])cc1C/N=C(/N)N1CCCCC1 97001313 NNXHQJZHLPVXGE-UHFFFAOYSA-N 292.339 1.904 30 40 CDEB CCc1cccc(S(=O)(=O)Nc2n[nH]c(C)c2C#N)c1 97114315 SCBHXIFHVFJBRL-UHFFFAOYSA-N 290.348 1.953 30 40 CDEB Cc1noc([C@@H]2COCCN2Cc2ccc(C#N)s2)n1 188467132 ZVNGHVRFWCWEHP-LBPRGKRZSA-N 290.348 1.885 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C(=O)O 218415852 AXVCHVIFJCQFKV-GMXVVIOVSA-N 297.307 1.321 30 40 CDEB N#Cc1cccnc1Nc1cccc(NC(=O)CO)c1 86187905 IDOLGRKFDIUMFC-UHFFFAOYSA-N 268.276 1.628 30 40 CDEB CCc1nn(Cc2ccc(OC)cc2)c(N)c1C#N 225847464 ZEBDECGQDQMCIY-UHFFFAOYSA-N 256.309 1.956 30 40 CDEB CCCS(=O)(=O)OCCN1C(=O)c2ccccc2C1=O 45929331 TZRDLUOXXSXUSK-UHFFFAOYSA-N 297.332 1.039 30 40 CDEB N/C(=N\CCS(=O)(=O)CC1CCC1)N1CCCCC1 97237675 DWLUPSLCJMHBDF-UHFFFAOYSA-N 287.429 1.002 30 40 CDEB C[C@@H]1C[C@@H]1N/C(=N/Cc1ccccc1)NCC(=O)N(C)C 97212518 URIWKVAWICUNLC-OCCSQVGLSA-N 288.395 1.218 30 40 CDEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)C2CCC2)CC1 91582819 ZKUJZBGIPXFWGB-HNNXBMFYSA-N 292.427 1.163 30 40 CDEB Cc1cc(C#N)cc(C)c1OCC(=O)NC1CCOCC1 88154570 XUNQVIAOXCJLMX-UHFFFAOYSA-N 288.347 1.849 30 40 CDEB CC/N=C(/NCCc1ccn(C(C)C)n1)N[C@@H]1C[C@H]1C 95405829 IWYNHOSUYXUPEF-TZMCWYRMSA-N 277.416 1.970 30 40 CDEB N#Cc1ccc(NC(=O)CN2CCOCC2)cc1Cl 84350324 LDNDFQFJTGRDAU-UHFFFAOYSA-N 279.727 1.482 30 40 CDEB COc1ccc([N+](=O)[O-])cc1/C=N/NC1N=NN=N1 975312 UDPZRRFFPXIETK-BJMVGYQFSA-N 263.217 1.644 30 40 CDEB N/C(=N/OC(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1 13139984 BXAKWSCCJKJEGP-UHFFFAOYSA-N 286.247 1.467 30 40 CDEB C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@H](O)CCC(=C)[C@H]2[C@@H]1O 253389138 WARLGNPQOLLDPR-OJKRMQCYSA-N 280.364 1.820 30 40 CDEB biogenic,in-vitro N#Cc1ccnc(N2CCN(CC(F)(F)F)CC2)n1 231900945 ADDVAAOZRNIYON-UHFFFAOYSA-N 271.246 1.033 30 40 CDEB CC[C@H](C)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 37868900 LZUXKYBUXXZZCW-VIFPVBQESA-N 270.336 1.873 30 40 CDEB Cc1ccc(-n2ncc3c(=O)n(CC#N)cnc32)cc1 1330675 UBWLTMZPORNCBT-UHFFFAOYSA-N 265.276 1.414 30 40 CDEB O=C(C[n+]1ccccc1CCCO)c1ccc(F)cc1 1595158 GSIJCVCUDIZSFK-UHFFFAOYSA-N 274.315 1.921 30 40 CDEB CCOC(=O)Nn1c(CC#N)nnc1Cc1ccccc1 1647287 CPKVAVZHZRXPQV-UHFFFAOYSA-N 285.307 1.635 30 40 CDEB N#Cc1cc(N[C@@H]2CCC[C@H](C(N)=O)C2)ccc1[N+](=O)[O-] 97144902 SAXIKHMPGZSJSZ-GXSJLCMTSA-N 288.307 1.922 30 40 CDEB C[C@H](C#N)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 3419794 FYXNZTIXNZWPCD-SECBINFHSA-N 283.287 1.412 30 40 CDEB C#CCC(C)(C)OC[C@H](O)CN1C[C@H](C)O[C@H](C)C1 28295244 ULYFPOYSVRWWBS-HZSPNIEDSA-N 269.385 1.275 30 40 CDEB COc1ccc(F)cc1Cn1nc(C)c(C)c(C#N)c1=O 7384976 VWIGSCZTRVCWAB-UHFFFAOYSA-N 287.294 1.928 30 40 CDEB C#CCN(CC1CC1)C(=O)c1ccc(O)c([N+](=O)[O-])c1 97374905 XEEXOVSVBUFPRD-UHFFFAOYSA-N 274.276 1.786 30 40 CDEB C=CCCO[C@H](C)C(=O)N1CCn2c(nnc2C(C)C)C1 69696759 QGNOKIODBJONLG-GFCCVEGCSA-N 292.383 1.725 30 40 CDEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@H](C)C#N 95439292 RJYVSKYDAOUUIU-MRVPVSSYSA-N 269.282 1.094 30 40 CDEB COc1cccc([C@@H](O)C(=O)N[C@H](C#N)C(C)(C)C)c1 95979477 WFWIYQFSSDIQPI-CHWSQXEVSA-N 276.336 1.783 30 40 CDEB CC/N=C(\NCC)NCc1nc2cc(C)ccc2n1C 183888794 OXNAXNHYOOTIHK-UHFFFAOYSA-N 273.384 1.957 30 40 CDEB C=CCN1CCN(C)C(=O)[C@@]12CCN(Cc1ccco1)C2 96076903 YCMOAOHZUBTKKJ-INIZCTEOSA-N 289.379 1.184 30 40 CDEB COC(=O)c1cccc(CCN=C(N(C)C)N(C)C)c1 252500361 STCLDDIINXDWKZ-UHFFFAOYSA-N 277.368 1.495 30 40 CDEB N#Cc1ccc(N2CCN(Cc3nc[nH]n3)CC2)c(F)c1 585090393 IODZACLQRJRACD-UHFFFAOYSA-N 286.314 1.138 30 40 CDEB CC(=O)Nc1ccc(NCC(=O)NCCC#N)cc1 20038020 JKRQHHAAUIANML-UHFFFAOYSA-N 260.297 1.087 30 40 CDEB C=C(Br)CN1C[C@@H](C(=O)OC)O[C@H](C)C1 95414126 RKQKEJGRJBDWAW-BDAKNGLRSA-N 278.146 1.157 30 40 CDEB CC(C)(C#N)c1ccccc1CN1CCn2c(n[nH]c2=O)C1 95941541 JCUVWLYSOIIVQB-UHFFFAOYSA-N 297.362 1.388 30 40 CDEB C[C@H](C1CC1)N(CCC#N)C(=O)c1ncccc1O 195570958 LYRJFQFSZGOSSD-SNVBAGLBSA-N 259.309 1.942 30 40 CDEB O=C(/N=C\NCCS)OCc1ccc([N+](=O)[O-])cc1 16696732 FTEVRILYRANISA-UHFFFAOYSA-N 283.309 1.779 30 40 CDEB N/C(=N\OC(=O)c1ccccc1F)c1ccccn1 18122539 JLQMYAKQBOIRCF-UHFFFAOYSA-N 259.240 1.698 30 40 CDEB Cc1cnc(N/N=C\c2c(CO)cnc(C)c2O)s1 5567126 SEPXEWXFVXPIJQ-WCSRMQSCSA-N 278.337 1.799 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC[C@]3(C)O[C@H]3C[C@@H]12 5618663 SSZZFAJCDFWCJW-ZVUGODGUSA-N 264.321 1.973 30 40 CDEB biogenic,in-vitro C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)[C@H](C(=C)CC[C@H]2O)[C@@H]1O 253389140 WARLGNPQOLLDPR-UTHRFFRBSA-N 280.364 1.820 30 40 CDEB biogenic,in-vitro N#Cc1ccnc(N2CCN(c3ccccc3F)CC2)n1 231897539 XRMPDKKANYKMAQ-UHFFFAOYSA-N 283.310 1.814 30 40 CDEB N#CCC[C@H](C#N)CN1CCN(c2nccs2)CC1 25306859 BENJEWZXHFAJOU-GFCCVEGCSA-N 275.381 1.709 30 40 CDEB C=CCNc1cc(=O)n(Cc2ccccc2)c(=O)[nH]1 2077946 SKDITYXBXQUNAA-UHFFFAOYSA-N 257.293 1.183 30 40 CDEB CCNC(=S)N/N=C/c1cc(Cl)cc(OC)c1O 108045412 PMJRYEPECSTMTL-MKMNVTDBSA-N 287.772 1.872 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](C(N)=O)C1 6250348 JXEFRDVJNHMPCS-VIFPVBQESA-N 274.280 1.168 30 40 CDEB C[C@H](Nc1ncnc2c1cnn2CCC#N)[C@H]1CCCO1 65520535 UVANVIVZYUZFOX-CMPLNLGQSA-N 286.339 1.719 30 40 CDEB Cc1ccc(N/N=C(/C(=O)N2CCCC2)C(N)=S)cc1 8506822 JYQDFPRKJMOMDG-SFQUDFHCSA-N 290.392 1.671 30 40 CDEB CN1CC[C@H](CN(C)C(=O)C2(C#N)CCCCC2)C1 71190157 ZCIDCOMGXIRELS-ZDUSSCGKSA-N 263.385 1.871 30 40 CDEB C=C[C@H](C)NS(=O)(=O)Cc1c(F)cccc1F 95980854 LAKUGRGEXFCSKE-QMMMGPOBSA-N 261.293 1.959 30 40 CDEB C#CCNC(=O)N1CCN(c2cccc(Cl)c2)CC1 9912584 CAMMSVIVCCYBFU-UHFFFAOYSA-N 277.755 1.805 30 40 CDEB COc1cc(/C=N\N2C(=O)CSC2=S)ccc1O 73425400 PAGIJQUQUHPMBS-XGICHPGQSA-N 282.346 1.595 30 40 CDEB CCN1C(=O)[C@@H](C)[C@@H]2C(C)=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 45069130 STZVUFVARQNHLJ-AVGNSLFASA-N 293.330 1.496 30 40 CDEB CCn1cc(S(=O)(=O)/N=C(O)/C=C/c2ccco2)cn1 96453128 GQFZUQAOWZAVNT-AATRIKPKSA-N 295.320 1.855 30 40 CDEB Cc1cc(C)cc(OCC/N=C(/N)N2CCOCC2)c1 252489222 JLHDTLFUQVNQRO-UHFFFAOYSA-N 277.368 1.329 30 40 CDEB C#CCNC(=O)NCc1cc(Br)cs1 79264307 PWLKBWYCMVUOFN-UHFFFAOYSA-N 273.155 1.943 30 40 CDEB N#CC1(C(=O)N[C@@H]2CCCCNC2=O)CCCCC1 57387404 SBNNJWHCUJESSB-LLVKDONJSA-N 263.341 1.245 30 40 CDEB N#Cc1nccnc1N[C@@H]1CCCC2(C1)OCCO2 96006335 IKEGUBSSBSJAGY-SNVBAGLBSA-N 260.297 1.446 30 40 CDEB N#Cc1ccnc(NCCCn2ccnc2)c1[N+](=O)[O-] 96486188 AUQXCRDHCBKXLP-UHFFFAOYSA-N 272.268 1.560 30 40 CDEB COc1ccccc1/C=N\N1C(=O)CSC1=S 16922692 OSWCCGLOPVEGPF-SDQBBNPISA-N 266.347 1.889 30 40 CDEB C[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccccc1C#N 3219549 CDSJLNQNFUEZRM-ONGXEEELSA-N 258.277 1.696 30 40 CDEB N#Cc1cccnc1NCc1ccc(S(N)(=O)=O)cc1 19797699 SEYQPTVDQWTSQS-UHFFFAOYSA-N 288.332 1.213 30 40 CDEB COC[C@H](O)CN(C)c1nc(C(F)(F)F)ccc1C#N 78834283 ZRMZLPLHARBAOZ-SECBINFHSA-N 289.257 1.416 30 40 CDEB N#Cc1ncn(Cc2cc([N+](=O)[O-])ccc2Cl)n1 61842140 RYPOKIXZYOXXHT-UHFFFAOYSA-N 263.644 1.760 30 40 CDEB C=CC[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC 1646271 YCTLQJKLYIIJDN-CYBMUJFWSA-N 261.321 1.853 30 40 CDEB O=C(ON1C(=O)N[C@H]2CCCC[C@H]2C1=O)c1ccccc1 104370939 UGUTUIYEHYKGKO-NEPJUHHUSA-N 288.303 1.869 30 40 CDEB COc1ccc2c(c1)OC[C@H](C(=O)n1ncc(C#N)c1N)C2 58281336 IHLDQNJASVCKNM-SNVBAGLBSA-N 298.302 1.237 30 40 CDEB O=[N+]([O-])c1cccc(/C=N/[C@@H]2CCS(=O)(=O)C2)c1 2404805 HFRWGLYSXZBXRM-CEXMDJMXSA-N 268.294 1.201 30 40 CDEB NC(=O)c1ccccc1NC(=O)C#Cc1ccccc1 2549911 GUWKFLZAMNTMFA-UHFFFAOYSA-N 264.284 1.776 30 40 CDEB Cc1cc(C)nc(/N=C(/N)Nc2cccc(N)c2)n1 4030114 XGQAWNOUOJVCQF-UHFFFAOYSA-N 256.313 1.734 30 40 CDEB C=CCCS(=O)(=O)NCC1(c2ccncc2)CC1 96000319 YURYSHFYQCNQKF-UHFFFAOYSA-N 266.366 1.609 30 40 CDEB C=CCN(CCO)Cc1c(C)nc2sccn12 93511901 JYVXIFZOCYYKJT-UHFFFAOYSA-N 251.355 1.685 30 40 CDEB C=CCNC(=O)NCc1nc(-c2ccccc2)n[nH]1 65552361 QIPDJXMELIVDPW-UHFFFAOYSA-N 257.297 1.457 30 40 CDEB C#CCOn1c(N/N=C/C(C)C)nc2ccccc2c1=O 9359964 YWNFGVICHDHRBY-MHWRWJLKSA-N 284.319 1.512 30 40 CDEB CCNc1nc(NCC)nc(N(C)/N=C/c2ccco2)n1 4812484 GNSURKTXPMLIOK-CXUHLZMHSA-N 289.343 1.799 30 40 CDEB CC1(C)OC(=O)C(=NNc2ccc([N+](=O)[O-])cc2)C(=O)O1 4844302 FRXHUELRNOAPBB-UHFFFAOYSA-N 293.235 1.199 30 40 CDEB Cc1ncn(CCC(=O)Nc2cccc(C#N)c2)c(=O)c1C 97082264 HEUOYYXRHVVCEZ-UHFFFAOYSA-N 296.330 1.761 30 40 CDEB CC/N=C(/NC)N[C@H]1CCN(c2ccc(F)cc2F)C1 97013173 BCWQIVQIERFGCC-NSHDSACASA-N 282.338 1.728 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](C)Cn1cccn1 24807947 VSZXFEMAIRJAHA-OLZOCXBDSA-N 298.346 1.727 30 40 CDEB N#Cc1ccccc1OCC(=O)OCc1ccon1 71914278 YIUKOHXHZNTKII-UHFFFAOYSA-N 258.233 1.668 30 40 CDEB CC(C)(C)OC(=O)NC[C@@H](C=O)Cc1cccnc1 98095852 NNCHYSGRAHZZTF-LBPRGKRZSA-N 264.325 1.964 30 40 CDEB COC(=O)CN(CC#N)C(=O)c1cccc(C)c1C 76018436 QCMHWUSURPSXSK-UHFFFAOYSA-N 260.293 1.442 30 40 CDEB C#CC[C@@H](C)OC(=O)[C@@H]1[C@@H](C)C[C@]2(C)C[C@H]1C(=O)O2 217383297 OBVSWDKFQWVQOD-SVALRNSISA-N 264.321 1.919 30 40 CDEB COC[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 217975187 JPWLXALDABDKRK-NEPJUHHUSA-N 251.307 1.389 30 40 CDEB Brc1ccc(/C=N\n2cnnc2)cc1 32219915 DNEVVDSOWJXLAW-ACAGNQJTSA-N 251.087 1.923 30 40 CDEB C=CCNC(=O)Cn1ccc(=O)c2cc(Cl)ccc21 225721778 ZSGGMFYKOAAHSW-UHFFFAOYSA-N 276.723 1.957 30 40 CDEB CS(=O)(=O)c1cnc(S)c(C#N)c1C1CC1 95097891 PHXTZBRDJBBVOM-UHFFFAOYSA-N 254.336 1.523 30 40 CDEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1cnccn1 96041336 GCEMHUSRPDVHSW-IHRRRGAJSA-N 289.335 1.051 30 40 CDEB COC(=O)COC(=O)N(CCC#N)Cc1ccccc1 255188678 KTKHQOZJBNKXDV-UHFFFAOYSA-N 276.292 1.712 30 40 CDEB C=CCn1c(C)nnc1S[C@H]1C[C@H](C)OC1=O 40462923 XNABQZJDMMIWFH-CBAPKCEASA-N 253.327 1.569 30 40 CDEB N#Cc1ccccc1OCC(=O)NCc1ccncc1 21792454 OTVJJSUIGLDENT-UHFFFAOYSA-N 267.288 1.648 30 40 CDEB C=C(CC(=O)Nc1nc(C)c(C(=O)OC)s1)C(=O)O 1574093 HNJQLTIABSRVJE-UHFFFAOYSA-N 284.293 1.208 30 40 CDEB C=CCNC(=O)C[C@H](CC(=O)O)c1ccc(OC)cc1 57573881 GWZIKVYHGYUQOT-GFCCVEGCSA-N 277.320 1.946 30 40 CDEB CCc1nnc(N(C)Cc2ncnn2C)c(C#N)c1CC 95412116 SUAKJHKXQYEOEO-UHFFFAOYSA-N 285.355 1.238 30 40 CDEB C=CCNC(=O)NCc1cnn(-c2ccccc2)c1 12996418 INENFLOXCIROMG-UHFFFAOYSA-N 256.309 1.858 30 40 CDEB Cn1c(-c2ccco2)nnc1S(=O)(=O)CCCCC#N 75142073 MJBSRTNZZVLHHO-UHFFFAOYSA-N 294.336 1.543 30 40 CDEB Cc1nnc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1N 4199592 RTCSZKSKERTANQ-WLRTZDKTSA-N 295.690 1.308 30 40 CDEB Cc1nccc(N/C(O)=N/[C@H]2CCc3c[nH]nc3C2)n1 330147303 INIPIOGDNFZEOW-JTQLQIEISA-N 272.312 1.392 30 40 CDEB CCS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc(Cl)cc1 96524682 RALWXCYMHXKKQT-IMTQZCPYSA-N 291.756 1.314 30 40 CDEB COCCCOc1ccc(C(=O)N(C)[C@H](C)CC#N)cn1 78420346 QJLPSYKKCVORPC-GFCCVEGCSA-N 291.351 1.871 30 40 CDEB Cc1cc(N2CCN(C)CC2)nc(Cl)c1C#N 162906 HKQQDWOJLMCOPR-UHFFFAOYSA-N 250.733 1.667 30 40 CDEB COc1cc(/C=N/N2CCOCC2)ccc1OCC#N 3576256 APNBREIFTTWTIX-LFIBNONCSA-N 275.308 1.264 30 40 CDEB COCCNC(=S)N/N=C(\C)c1c(F)cccc1F 5119911 POXFGCQJEOOIIY-LZYBPNLTSA-N 287.335 1.799 30 40 CDEB N#Cc1ncn(CCC(=O)Nc2ccccc2F)n1 12806480 LFFKEFPQRGBKDV-UHFFFAOYSA-N 259.244 1.318 30 40 CDEB C#CCNC(=O)c1cc(OC)cc(Br)c1OC 26262458 MDNCANQKDUTQQY-UHFFFAOYSA-N 298.136 1.829 30 40 CDEB C=CCN1CC[C@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O 1565547309 POMKFXIXPFMRFJ-RYUDHWBXSA-N 280.343 1.372 30 40 CDEB Cc1nnc(NCCCn2cccn2)c(C#N)c1C 30517467 LYXQYCQQIJDETC-UHFFFAOYSA-N 256.313 1.664 30 40 CDEB C[C@]1(c2c(F)cccc2F)NC(=O)N(CC#N)C1=O 40538740 PSESENIQSOEPKE-GFCCVEGCSA-N 265.219 1.255 30 40 CDEB CC(=O)c1cc(C#N)c(NCCCN(C)C)nc1C 3104555 ZAEFHJGTOBVSNT-UHFFFAOYSA-N 260.341 1.828 30 40 CDEB COc1cc(C(=O)C[N+](=O)[O-])cc(OC)c1OC 100023596 AZCVMOODRYWMLC-UHFFFAOYSA-N 255.226 1.172 30 40 CDEB C[C@H](CN1CCCC1=O)NCc1cccc(C#N)c1 37782332 ZRXDXQHLMOGFSU-GFCCVEGCSA-N 257.337 1.659 30 40 CDEB NC1=C(O)C(=O)[C@@H](c2ccc(Br)cc2)O1 103606116 OOWDZHGDEHGPPP-SECBINFHSA-N 270.082 1.775 30 40 CDEB O=c1[nH]c2ccc(/N=C/c3ccc(O)c(O)c3O)cc2[nH]1 3235007 KCXNYZCVSOXRAO-GIDUJCDVSA-N 285.259 1.724 30 40 CDEB CCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97144747 VNLUTSMVZCGUML-UHFFFAOYSA-N 288.307 1.525 30 40 CDEB C=CCNC(=S)N/N=C/c1ccc(O)c(OCC)c1 4601912 PHBBURCWKWJNRW-OQLLNIDSSA-N 279.365 1.775 30 40 CDEB CC1(C)COCCN1C(=O)COc1ccc(CC#N)cc1 71830835 AEJFUFMMHWIQMD-UHFFFAOYSA-N 288.347 1.769 30 40 CDEB C=CCNC(=O)[C@H](C)N1CCC[C@@H]1[C@@H]1CCCN1C(C)=O 69621552 ABPVOMMSMULKQJ-CFVMTHIKSA-N 293.411 1.152 30 40 CDEB C#CCOC(=O)[C@@H](C(C)C)S(=O)(=O)C1CCCCC1 75127361 MNMIFBITUZOHOV-CYBMUJFWSA-N 286.393 1.935 30 40 CDEB CC(=O)/C(=C/N1CCNC1=S)C(=O)Nc1ccccc1 33574482 JVTYCWUCRVZWOM-XFXZXTDPSA-N 289.360 1.288 30 40 CDEB N#CCN1CCN(C(=O)C[C@H]2OCCc3ccccc32)CC1 73099729 MJSVMIGSRRBWDU-MRXNPFEDSA-N 299.374 1.358 30 40 CDEB COc1ccnc(N2CCN(c3ccnc(C#N)c3)CC2)n1 283757096 MDTOBGZLXZSGCH-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB C=CC[C@@H](CC)NC(=O)N=c1ccn([C@H](C)COC)[nH]1 390835224 GVHTYUVAKDBQCD-VXGBXAGGSA-N 280.372 1.989 30 40 CDEB N#CCN1CCN(Cc2nc(-c3cccs3)no2)CC1 45944069 LAHWIUTZSKPKTN-UHFFFAOYSA-N 289.364 1.439 30 40 CDEB C[C@@H](Nc1ccc(C#N)cn1)C(=O)NC1CCCC1 49322170 AMVLHIQYHXZIBK-SNVBAGLBSA-N 258.325 1.812 30 40 CDEB C=CCNC(=O)[C@H](C)Nc1cnn(C(C)(C)C)c1 186267867 HQYNYXRHQQINQH-JTQLQIEISA-N 250.346 1.741 30 40 CDEB CC[C@@H](C)[C@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 5317315 VZRIGTXURHQRMG-UKPHBRMFSA-N 289.375 1.878 30 40 CDEB N#C[C@H]1C(=O)NC(=S)N[C@@H]1c1ccc2c(c1)CCC2 17124992 FHKACPDLPRVAKK-VXGBXAGGSA-N 271.345 1.360 30 40 CDEB COc1cc(C[C@H](C#N)C(=O)O)cc(OC)c1OC 19730259 RKQHMXZJCSRJFN-SECBINFHSA-N 265.265 1.479 30 40 CDEB C[C@@](C#N)(NC(=O)CN1CCc2ccccc21)C1CC1 6982732 ZJAFBAARJJDSRT-INIZCTEOSA-N 269.348 1.858 30 40 CDEB C/C=C/C(=O)N1CCC[C@H](Oc2cc(C#N)ccn2)C1 575611697 GEMZBLIBERAVFJ-OHVSUOQFSA-N 271.320 1.899 30 40 CDEB CCCc1cc(=O)n(CC(=O)Nc2ccccc2C#N)cn1 35595080 CGXHQIAPAPDBBH-UHFFFAOYSA-N 296.330 1.706 30 40 CDEB C=C(C)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 6293569 IQIHVBWEZDWFGF-NWDGAFQWSA-N 258.321 1.370 30 40 CDEB C[C@H](C#N)OC(=O)Cn1cc(C(F)(F)F)ccc1=O 7780093 SYJIUDRZKWPHCW-SSDOTTSWSA-N 274.198 1.322 30 40 CDEB CC(C)(C#N)C(=O)NC1CCN(C(=O)c2ccccc2)CC1 56279906 KKRCQWFTXYNXPK-UHFFFAOYSA-N 299.374 1.957 30 40 CDEB CCC(=O)c1cccc(S(=O)(=O)N[C@@H](C)C#N)c1 95439267 GJYUTWROHNPVNC-VIFPVBQESA-N 266.322 1.470 30 40 CDEB N#CCCN1CCN(c2ccc(C#N)cc2F)CC1 58326681 PDGJKSGYMVNVQR-UHFFFAOYSA-N 258.300 1.733 30 40 CDEB CCNC(=O)CO/N=C/C(=O)Nc1ccc(F)cc1F 55048156 AMHKMMLUZJVHSS-OMCISZLKSA-N 285.250 1.042 30 40 CDEB C=CCOc1ccc(CNCCNC[C@H](C)O)cc1 22075913 JNBBKDVMWYKQLS-ZDUSSCGKSA-N 264.369 1.311 30 40 CDEB CC(C)Cn1cc[nH]/c1=N\C(=O)CNc1ccc(C#N)cc1 64659027 NXVIGPIYZSHGHV-UHFFFAOYSA-N 297.362 1.883 30 40 CDEB Cc1n[nH]c(N/N=C/c2cccc(C(F)(F)F)c2)nc1=O 6160709 NAFPSQUXJIIRMR-OMCISZLKSA-N 297.240 1.938 30 40 CDEB CC(C)(C)c1ccc(S(=O)(=O)C/C(N)=N/O)cc1 14007322 PBCNZDGBLRFBKQ-UHFFFAOYSA-N 270.354 1.504 30 40 CDEB CC(C)CS(=O)(=O)/N=C(\O)[C@@H](C)NC(=O)C1CCC1 66232145 ZKLCSUJGTVMIOP-SECBINFHSA-N 290.385 1.234 30 40 CDEB C#CCNC(=O)C(C)(C)CNC(=O)OC(C)(C)C 96461938 VBMGBWSBPZUREL-UHFFFAOYSA-N 254.330 1.287 30 40 CDEB CCOCCN1CCN(CCCCC#N)C[C@@H]1C 71864802 PWBHKPALGLONQA-AWEZNQCLSA-N 253.390 1.723 30 40 CDEB CCOC(=O)C#CC1(O)CCN(C(=O)OC(C)(C)C)CC1 95937394 ULBISZURQVAWAM-UHFFFAOYSA-N 297.351 1.315 30 40 CDEB COC(=O)[C@@H]1CN(Cc2ccc(F)c(C#N)c2)C[C@@H](C)O1 95965858 HQGPFQBKOZUTJC-YGRLFVJLSA-N 292.310 1.460 30 40 CDEB CC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc([N+](=O)[O-])o1 408731773 PQOXISBDKYOKQC-NSHDSACASA-N 279.252 1.747 30 40 CDEB CC(C)S(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1cnn(C)c1 78556568 HDQXDVMUXCEBRG-NXEZZACHSA-N 271.342 1.218 30 40 CDEB COCCS(=O)(=O)/N=C(\O)c1cccc(C)c1C 78986277 PUNWZCIAKSPKKG-UHFFFAOYSA-N 271.338 1.584 30 40 CDEB CC(C)C[C@H](C/N=C(\N)N(C)C1CC1)N1CCCC1 181461614 XEGRHJKATPTZKG-CQSZACIVSA-N 266.433 1.906 30 40 CDEB C[C@@H]1CCCC[C@@H]1OCC/N=C(\N)N(C)C1CC1 195559300 SIRVNGIIUPYRDL-YPMHNXCESA-N 253.390 1.991 30 40 CDEB C=CCN1CC[C@]2(CN(Cc3cccnc3)C[C@H]2C)C1=O 96201676 JGXMGYAFTFPNFB-RHSMWYFYSA-N 285.391 1.938 30 40 CDEB CN(CCC#N)C(=O)COc1cc(F)ccc1[N+](=O)[O-] 3438386 OJXSBLUYIAGXLY-UHFFFAOYSA-N 281.243 1.485 30 40 CDEB O=C/C(=N/Nc1ccccc1)c1nc2ccccc2[nH]c1=O 100438998 AGOCENCHHQWRRS-ZHZULCJRSA-N 292.298 1.938 30 40 CDEB C=CCNC(=O)NCc1ccc(Cn2cccn2)cc1 32862635 BHMIZQWWIFFIKL-UHFFFAOYSA-N 270.336 1.917 30 40 CDEB COC[C@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(C)c1 103503008 LNMDYPVRKJNBOE-JSGCOSHPSA-N 288.347 1.777 30 40 CDEB C#CCNC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1 22760899 TXOKZEXWTDIVSY-ZDUSSCGKSA-N 270.332 1.406 30 40 CDEB CC(C)N1C[C@H](C(=O)Nc2ccc(C#N)cc2)CC1=O 808235 LSHNCVCCBBHLMR-GFCCVEGCSA-N 271.320 1.754 30 40 CDEB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1cccc(C#N)c1 71279261 HIFMIVYBNMSUFQ-WDEREUQCSA-N 258.277 1.854 30 40 CDEB N#CCCCn1c(-c2nonc2N)nc2ccccc21 3899704 PQJCCZPMTJZYDF-UHFFFAOYSA-N 268.280 1.972 30 40 CDEB CC1(C)OC(=O)C(=NNc2cccc([N+](=O)[O-])c2)C(=O)O1 4293273 NPIOYVGEUAPVCY-UHFFFAOYSA-N 293.235 1.199 30 40 CDEB CCOC(=O)[C@H](Cc1c[nH]c2ncccc12)[N+](=O)[O-] 100542796 CJIAGIZSWBOUQY-JTQLQIEISA-N 263.253 1.314 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1CCCO1 15318563 JERRWPYKUGLCTA-SMDDNHRTSA-N 274.320 1.621 30 40 CDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCS(=O)CC1 69594410 VWLHSIVULYIDRI-UHFFFAOYSA-N 265.294 1.035 30 40 CDEB Cc1ccc(NCCNC(=O)c2ccc(C#N)c(C)n2)nn1 69875630 CZMXBSMHOBAIND-UHFFFAOYSA-N 296.334 1.202 30 40 CDEB COc1ccc(C#N)cc1OCCC[C@H]1COCCN1 85223931 VELKCPKWQGPZQT-ZDUSSCGKSA-N 276.336 1.714 30 40 CDEB N#Cc1nc(N)n(Cc2ccc3c(c2)CCC3)c1C#N 95959840 GKQSUAKQZQXQRW-UHFFFAOYSA-N 263.304 1.746 30 40 CDEB C#CC[C@H](NC(=O)CCCn1cncn1)c1ccccc1 89261511 ZTNWXEROUUTPEP-HNNXBMFYSA-N 282.347 1.939 30 40 CDEB N#CCN1CCN(C(=O)Cc2ccccc2Cl)CC1 49333259 RDNFIAKHOGUTPL-UHFFFAOYSA-N 277.755 1.550 30 40 CDEB C[C@@H]1CCO[C@H]1C(=O)NCCNc1cccc(F)c1C#N 97228831 OMKWVWUHQNSLQB-QMTHXVAHSA-N 291.326 1.650 30 40 CDEB C[C@@H](CC#N)N(C)C(=O)Nc1ccncc1[N+](=O)[O-] 96500704 RVAWPBRUQWXDEC-QMMMGPOBSA-N 263.257 1.756 30 40 CDEB C=C(C)C(=O)Nc1cccc(C(=O)N2CCOCC2)c1 255190519 XTHPMFYBLKXQIH-UHFFFAOYSA-N 274.320 1.674 30 40 CDEB Cc1ccc(-c2ccc(C#N)c(=O)n2CC(=O)N(C)C)cc1 5000839 XBMYORULOMIEHC-UHFFFAOYSA-N 295.342 1.784 30 40 CDEB COc1c(C#N)c([N+](=O)[O-])c(OC)c2c1OCO2 14988630 TVVRDKZJGKTRTR-UHFFFAOYSA-N 252.182 1.212 30 40 CDEB CCOC(=O)/C(=N/O)C(=O)c1ccc2ccccc2n1 17042000 LVRSUJZIQQYQMW-FOWTUZBSSA-N 272.260 1.811 30 40 CDEB NC(=S)N/N=C/c1coc2ccc(Cl)cc2c1=O 13554894 KCMYHTODXOQZHU-LNKIKWGQSA-N 281.724 1.614 30 40 CDEB CC#CCn1ccn(CCc2ccccc2)c(=O)c1=O 2086950001 JTBJHIQEFRIBGL-UHFFFAOYSA-N 268.316 1.276 30 40 CDEB CNC(=O)O/N=C(\Nc1ccccc1C)c1nonc1N 6207789 RIZAILCOPIVDKO-UHFFFAOYSA-N 290.283 1.090 30 40 CDEB CCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(C)=O 12412167 MJUWBBVBBZOLSL-KAMYIIQDSA-N 279.252 1.515 30 40 CDEB N#Cc1cn(CC(N)=O)c2ccc(Br)cc12 555393 ZRQQMURRYWQILV-UHFFFAOYSA-N 278.109 1.761 30 40 CDEB N=C1NC(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)S1 101203211 PZMMGMCCAXZTLH-MDWZMJQESA-N 265.254 1.118 30 40 CDEB C=CCN(CC=C)C(=O)C(=O)c1c(C)nn(C)c1C 57906717 HJVRHLSOGTYXGW-UHFFFAOYSA-N 261.325 1.420 30 40 CDEB COc1ccc(/C=N\N=C2/NC(=O)CS2)cc1OC 9189463 HIVYIIYHZZVIQJ-MLPAPPSSSA-N 279.321 1.257 30 40 CDEB C#CCN([C@H]1CCc2ccccc21)S(=O)(=O)N(C)C 49334076 LCJADSNBDWNBPB-AWEZNQCLSA-N 278.377 1.416 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCCC1 13987548 KZTSKHMTLMYENE-UHFFFAOYSA-N 287.363 1.809 30 40 CDEB N#CCSc1nc(=O)cc(N)n1Cc1ccco1 4727472 OFKOWXFSOLELBN-UHFFFAOYSA-N 262.294 1.082 30 40 CDEB N#Cc1ccc(OC2CN(C(=O)c3cscn3)C2)cc1 97141947 FPABGCPLLKYSQV-UHFFFAOYSA-N 285.328 1.918 30 40 CDEB N#Cc1nc(N)n(CC[S@@](=O)c2ccccc2)c1C#N 95990819 YNPBBOPKRZXXCB-FQEVSTJZSA-N 285.332 1.016 30 40 CDEB N#C[C@@H]1COCCN1C(=O)[C@H]1SCCc2ccccc21 89865421 ZZMWNFOUVSSBGG-OCCSQVGLSA-N 288.372 1.768 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)CO)cc1 218347189 NBEMGHPOFWBOJO-MGPQQGTHSA-N 279.361 1.262 30 40 CDEB CC[C@](C)(C#N)NC(=O)c1ccc2c(c1)OCCO2 40357489 WRBJYPFBKPVNDC-CQSZACIVSA-N 260.293 1.880 30 40 CDEB Cc1ccc([C@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)o1 40480159 CDBWRWUVHNDNHT-VIFPVBQESA-N 288.307 1.030 30 40 CDEB N=C(N)N/N=C(/c1ccccc1)[C@@H](O)c1ccccc1 31647864 WWAOFHSLGLQJRO-RVAQLADHSA-N 268.320 1.607 30 40 CDEB C#CCNC(=O)[C@H](C#N)C(=O)C[C@H](C)c1ccc(F)cc1 101118521 YEPNLCZJZQXQTQ-SMDDNHRTSA-N 286.306 1.778 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCO[C@H](C)C1 105557766 YKOIKTDFZVSRJG-BZPMIXESSA-N 267.373 1.150 30 40 CDEB C#CCNC(=O)C[C@@H]1CCCN1C(=O)OC(C)(C)C 79312441 CDZVOKYVWZIDEQ-NSHDSACASA-N 266.341 1.525 30 40 CDEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccnc1 4535537 MXKFTCICKCYHRL-CYBMUJFWSA-N 290.319 1.403 30 40 CDEB CC(=O)NCCNc1oc(-c2ccccc2)nc1C#N 28288825 ZSHQMYMERHNMSZ-UHFFFAOYSA-N 270.292 1.761 30 40 CDEB Cc1nn(C[C@@H](O)c2ccccc2F)c(=O)c(C#N)c1C 28915533 LLSBUGLYHYRTLM-CQSZACIVSA-N 287.294 1.605 30 40 CDEB O=c1c2ccccc2nc(O)n1N=Cc1cccc(O)c1 409353199 YYXLXDFCJILTNB-UHFFFAOYSA-N 281.271 1.690 30 40 CDEB C[C@@H]1CN=C(N2CCN(c3ccc(C#N)cn3)CC2)S1 84715283 SCZMKKFNTLTGDW-LLVKDONJSA-N 287.392 1.567 30 40 CDEB C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccncc1 7059210 UNEKNNHMDBKFDZ-LLVKDONJSA-N 287.344 1.993 30 40 CDEB N#Cc1cnn(-c2cc(Nc3ccccc3)ncn2)c1N 8715289 MPMMNQYHMKIISJ-UHFFFAOYSA-N 277.291 1.860 30 40 CDEB Cc1c(I)cnn1CCC#N 72339230 DRJOADPXVZAMSZ-UHFFFAOYSA-N 261.066 1.710 30 40 CDEB C=CCNC(=O)[C@@H](C)N1CCN(C2CCCC2)CC1 45768311 XEAAPWNTSZADHL-CYBMUJFWSA-N 265.401 1.237 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccc(Br)c(C)c1 42646158 AWXXMPHAEJPVCA-UHFFFAOYSA-N 297.152 1.998 30 40 CDEB N#Cc1c(N)cc(N)nc1N1CCN(c2ccccc2)CC1 44018793 TZPSLKXEXJPVSB-UHFFFAOYSA-N 294.362 1.444 30 40 CDEB CC(=O)N1Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2C1 382676309 SIFLXBOYKNIWKL-UHFFFAOYSA-N 287.168 1.848 30 40 CDEB N#Cc1c(Cl)nsc1NCCn1ccnc1 92582895 VPVCWOFQIOZGJC-UHFFFAOYSA-N 253.718 1.977 30 40 CDEB CCc1noc(C)c1Cn1ccc(C)c(C#N)c1=O 97114936 POHNFJZNSZQPEP-UHFFFAOYSA-N 257.293 1.936 30 40 CDEB C=C(C)[C@H]1CC(=O)[C@@]2(C)[C@H](C1)OC(=O)[C@@H]2C(=O)OCC 5707480 HGERLTUMYDBEAD-OXUWNYNTSA-N 280.320 1.653 30 40 CDEB CN(/N=C(/C(=O)O)c1ccccc1)C1=NCCCCN1 17258498 YJPJUIPHUCYTBG-SFQUDFHCSA-N 274.324 1.147 30 40 CDEB O=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccncc1 1647267 UZVUYTGFIYCSMG-MHWRWJLKSA-N 265.276 1.516 30 40 CDEB CN1C=C(C(N)=O)C=CC1=C1C(=O)c2ccccc2C1=O 134491 WAQRHXZATNFZQJ-UHFFFAOYSA-N 280.283 1.191 30 40 CDEB C[C@@H](CC/N=C(/N)N1CCOCC1)c1ccccc1 225547619 ZXOUQTFXCKBNCU-ZDUSSCGKSA-N 261.369 1.827 30 40 CDEB Cc1ccc(C#N)c(N2CCC[C@H](NC(=O)C3CC3)C2)n1 1058097102 IVKQDQZJCPCGNG-AWEZNQCLSA-N 284.363 1.757 30 40 CDEB C#CCNC(=O)CC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 102042905 VYQZOQFOSYJAIG-XHBSWPGZSA-N 276.380 1.457 30 40 CDEB O=C1N/C(=N\O)S/C1=C/c1ccc([N+](=O)[O-])cc1 5023259 XIFQRYJMEWTNOA-VMPITWQZSA-N 265.250 1.544 30 40 CDEB C/C(CC[C@H]1CC(C)(C)OC1=O)=N\NC(N)=S 4813513 XQIWHJKTANNQNU-MTDSNMTDSA-N 257.359 1.317 30 40 CDEB C[C@@H]1CN(CC#N)CCN1C[C@H](O)c1ccccc1 69846542 FWZLDPIIJLLOSG-HIFRSBDPSA-N 259.353 1.250 30 40 CDEB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(C#N)C=O)cc1 218494399 NEQHQCNJQXPKQZ-QLFBSQMISA-N 291.372 1.858 30 40 CDEB Cc1nc(NCCN)c(C#N)c2c1COC(C)(C)C2 97962250 SJURQGKRODCKBD-UHFFFAOYSA-N 260.341 1.484 30 40 CDEB Cn1cc(C[C@H]2[C@@H](O)CCN2Cc2cccc(C#N)c2)cn1 96200568 STBKFIJBQDHAAC-IRXDYDNUSA-N 296.374 1.470 30 40 CDEB Cc1nc2ccccc2nc1-c1ncnc(N)c1C#N 16265562 PFZVNZDICYMNQX-UHFFFAOYSA-N 262.276 1.849 30 40 CDEB C[C@H]1CN(S(=O)(=O)Cc2ccc(C#N)cc2)C[C@H](C)O1 9909842 LNEXWJJMGZMAHN-RYUDHWBXSA-N 294.376 1.497 30 40 CDEB CCCn1c(=N)c(C#N)cc2c(=O)n3cccc(C)c3nc21 203986 ZQAJJORYAJMKCH-UHFFFAOYSA-N 293.330 1.719 30 40 CDEB C[C@H]1CC[C@@H]2O[C@@]23C(=O)O[C@H]2OC(C)(C)[C@@H]([C@@H]2O)[C@]13C 104026042 QPQGOWTWUOUOST-FWEMSXGBSA-N 282.336 1.229 30 40 CDEB CC(C)(C)OC(=O)NS(=O)(=O)Nc1cccc(C#N)c1 12336793 FCDRUPNQSZROAX-UHFFFAOYSA-N 297.336 1.740 30 40 CDEB in-vitro COc1c2c(cc3c1[C@@H](C#CCO)[N+](C)(C)CC3)OCO2 12891699 LHIOXXYKAYAEIY-GFCCVEGCSA-N 290.339 1.093 30 40 CDEB biogenic C=CCNC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 20037543 FPUMCFBLHIGMQU-UHFFFAOYSA-N 288.756 1.627 30 40 CDEB CCOC(=O)c1nnsc1N/N=C\CCOC 5242315 QTLBWJJUOZCSQK-YHYXMXQVSA-N 258.303 1.149 30 40 CDEB C=CCNC(=O)Nc1nc2ccc(Cl)cn2n1 97376599 VYXCGCPWFINQJZ-UHFFFAOYSA-N 251.677 1.690 30 40 CDEB C=CCNC(=O)NC(=O)CSc1nc(C)cs1 6608818 UDPWKAXVVHYWDE-UHFFFAOYSA-N 271.367 1.555 30 40 CDEB Cc1cc(C)c(C#N)c(SCC(=O)NCCC#N)n1 5642106 WXMAFOBGJLQFJQ-UHFFFAOYSA-N 274.349 1.692 30 40 CDEB CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2[nH]c1=O 9462692 ZZRZPPWZLGBGKK-SNVBAGLBSA-N 285.303 1.729 30 40 CDEB C=C(C)CN1CCC(NC(=O)NC2CCC(O)CC2)CC1 71879668 SYIKCTOBCWFIEN-UHFFFAOYSA-N 295.427 1.630 30 40 CDEB C=CCN/C(=N\C1CCOCC1)NCc1ncccc1C 81755319 TXLBKGHTUSYSMI-UHFFFAOYSA-N 288.395 1.790 30 40 CDEB COCCN(CCC#N)S(=O)(=O)c1cc(C)ccc1C 69351072 DMFLPOJTGGISPU-UHFFFAOYSA-N 296.392 1.854 30 40 CDEB CSC[C@H](CCO)Nc1ccc([N+](=O)[O-])cc1C#N 72293884 UVAQRHSSPPMONR-JTQLQIEISA-N 281.337 1.992 30 40 CDEB COc1ccnc(N/N=C(\C)c2ccc(N)cc2)n1 98054609 HZLSIRUQPSIUCZ-RQZCQDPDSA-N 257.297 1.904 30 40 CDEB CCOC[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1 217975375 FJNNAMOHPXTNHI-STQMWFEESA-N 265.334 1.779 30 40 CDEB O=c1[nH]cnc2[nH]c(N/N=C\c3ccccc3)nc12 35188426 WXNJIGJPNVLXNG-UUASQNMZSA-N 254.253 1.092 30 40 CDEB CN(C)c1ccc(C(=O)N(CCC#N)CCC#N)cn1 49377336 UWVOUTFWEWWKKD-UHFFFAOYSA-N 271.324 1.417 30 40 CDEB C[Si](C)(C)c1nn[nH]c1/C=N\Cc1ccccc1 225754471 VPKQNDQWLYRFRQ-UVTDQMKNSA-N 258.401 1.969 30 40 CDEB COCCN1CC[C@@H]2CN(c3ccc(C#N)cc3)C[C@@H]2C1 96081400 CMZQTJUDAUSYSK-CVEARBPZSA-N 285.391 1.963 30 40 CDEB O=C(c1cc2cc(F)ccc2[nH]1)N1CC[C@H]2O[C@H]2C1 95097626 BVHLMPOSZYTXFK-OLZOCXBDSA-N 260.268 1.920 30 40 CDEB CN(CCC#N)c1ncc(Cl)c(N(C)CCC#N)n1 96482658 PXAGDVWGDIJJBJ-UHFFFAOYSA-N 278.747 1.830 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)c3ccoc3)CC2)nc1 26715867 IVCJPAJJWSNJGJ-UHFFFAOYSA-N 282.303 1.509 30 40 CDEB Cc1nn(CCc2cscn2)c(=O)c(C#N)c1C 287473354 IDDOTEGAFOELJE-UHFFFAOYSA-N 260.322 1.431 30 40 CDEB CN(CCOc1cccc(C#N)c1)Cc1ncnn1C 75023923 QFNMVFCGIDHOLS-UHFFFAOYSA-N 271.324 1.198 30 40 CDEB Cc1csc(/C(=N/OC(=O)c2ccco2)C(N)=O)n1 3172628 VZMCGFXEOVIGQX-RIYZIHGNSA-N 279.277 1.091 30 40 CDEB N#CCC[C@H](C#N)CNC[C@@H]1CCCN1c1cccnn1 106844056 DCLWAJIZNYCPDT-KGLIPLIRSA-N 284.367 1.479 30 40 CDEB C=CCNc1nc(SC)ncc1C(=O)OCC 1644795 ZRNOFRPDIVVAMC-UHFFFAOYSA-N 253.327 1.973 30 40 CDEB O=C1C=CC(=O)C([C@@H]2OC(=O)C(Cl)=C2Cl)=C1 104246550 ZAMJDVBIKOGHKO-VIFPVBQESA-N 259.044 1.235 30 40 CDEB CN1CC[C@@H](O/N=C(/N)c2cccc(Cl)c2)C1=O 75140140 JAEQGUCVARKRKH-SNVBAGLBSA-N 267.716 1.208 30 40 CDEB CC(=O)Nc1ccc(S(=O)(=O)OCC(F)(F)F)cc1 47213696 VGICZRNUYKDODA-UHFFFAOYSA-N 297.254 1.913 30 40 CDEB N#CCCNC(=O)CSc1nnc(NC2CC2)s1 12733634 QCJQYFLZLNDJNU-UHFFFAOYSA-N 283.382 1.234 30 40 CDEB CS(=O)(=O)/N=C(\O)c1cccn1CCc1ccccc1 71851854 YTFKRUXNERBIRI-UHFFFAOYSA-N 292.360 1.995 30 40 CDEB C=CCn1c(-c2ccccc2)nnc1S(=O)(=O)CC 71913625 MBYVMAMYSORUFB-UHFFFAOYSA-N 277.349 1.925 30 40 CDEB Cc1ccccc1Cn1c(=O)c(C#N)c2n(c1=O)CCC2 8981187 JWXYNRYXKQYPBU-UHFFFAOYSA-N 281.315 1.185 30 40 CDEB CN(CCCC/N=C(/N)N1CCOCC1)c1ccccc1 95948342 MVAQICCSDXWJRN-UHFFFAOYSA-N 290.411 1.550 30 40 CDEB N#CC1(C(=O)NCCCCCC(=O)O)CCCC1 95989468 BDTHXFFNPAJCJL-UHFFFAOYSA-N 252.314 1.832 30 40 CDEB CN1N=C(C(=O)OCc2ccc(C#N)cc2)CCC1=O 32622699 ACNMWUSJWAISMT-UHFFFAOYSA-N 271.276 1.210 30 40 CDEB CCC(=O)O/N=C(\N)Cc1ccc(NC(C)=O)cc1 138055723 HEJPAFDHQHYBSW-UHFFFAOYSA-N 263.297 1.413 30 40 CDEB N#CCNC(=O)c1cc(Br)c(F)cc1F 192004456 WFHZDQYLBXVHBY-UHFFFAOYSA-N 275.052 1.981 30 40 CDEB C[C@H]1C[C@H](c2cccnc2)N(C(=O)Cn2cnc(C#N)n2)C1 331599675 VFBRNBUNFUFKAO-WCQYABFASA-N 296.334 1.154 30 40 CDEB N#Cc1ccccc1NC(=O)COc1cccnc1[N+](=O)[O-] 5971429 ITFWNBLYFQEQKB-UHFFFAOYSA-N 298.258 1.879 30 40 CDEB N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@@H]2c1cccc(F)c1 15319796 WPXKYMFOTMALLE-XBFCOCLRSA-N 298.277 1.014 30 40 CDEB Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](C)[C@]3(C=O)C2)cc1 605707326 VYKFOJTWHMZIDM-NWANDNLSSA-N 293.388 1.841 30 40 CDEB CCNC(=O)NC(=O)[C@H](C)Oc1ccc(C#N)cc1Cl 12778750 AJEOXTTYFYUCGW-QMMMGPOBSA-N 295.726 1.825 30 40 CDEB C=CCCn1ccn(-c2cccc(C)c2)c(=O)c1=O 2086950817 AICNLBAREGIENS-UHFFFAOYSA-N 256.305 1.884 30 40 CDEB N#Cc1ccccc1NC(=O)C[C@H]1SC(=N)NC1=O 6102231 WCJFRXOXPYAAJG-SECBINFHSA-N 274.305 1.053 30 40 CDEB O=C(O)CNC1=C(Cl)C(=O)c2ccccc2C1=O 20111139 BGVSMWPOACWRMZ-UHFFFAOYSA-N 265.652 1.190 30 40 CDEB biogenic CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nccn1C 22112031 ZCGHZHLNCVEEMX-GXFFZTMASA-N 280.397 1.955 30 40 CDEB C=CCNC(=O)N[C@@H]1COc2c(cccc2OC)C1 78481622 ZPCVTCJREMGHJP-NSHDSACASA-N 262.309 1.484 30 40 CDEB C=CCNC(=O)CSc1nnc(-c2ccccc2)n1C 3291789 DOTSOWFZYXCHFI-UHFFFAOYSA-N 288.376 1.876 30 40 CDEB CCCN([C@H]1CCNC1)S(=O)(=O)c1cccc(C#N)c1 71330508 MBCCUFAGOQDJHO-ZDUSSCGKSA-N 293.392 1.321 30 40 CDEB N#Cc1c(F)cccc1N1CCCN(CCO)CC1 69738764 NSQNKYGWALPLBP-UHFFFAOYSA-N 263.316 1.202 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](C=O)[C@@H]1c1ccc(OC)cc1 218090887 CWCPONGNOLOZNW-AGIUHOORSA-N 268.334 1.411 30 40 CDEB Cc1ccc(C(=O)C2=C3NCCN3[C@@](C)(O)CC2)cc1 34524371 RLDRWTUQSBMBCR-INIZCTEOSA-N 272.348 1.797 30 40 CDEB C=CCNC(=O)[C@@H]1CC(c2ccccc2[N+](=O)[O-])=NO1 96500857 KPEIKWJILDCCKF-LBPRGKRZSA-N 275.264 1.390 30 40 CDEB C=CCCC(=O)NCC1(OCCO)CCSCC1 888107094 LPNNETBUPWFFAD-UHFFFAOYSA-N 273.398 1.344 30 40 CDEB N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1ccccc1 4263641 NLODYMFSRNMWAW-CYSXJZSLSA-N 295.389 1.170 30 40 CDEB CSc1nc(SC)c2cnn(C[C@H]3CO3)c2n1 5810054 ZPILZPGMOBJKFM-LURJTMIESA-N 268.367 1.669 30 40 CDEB O[C@@H](CO/N=C1\CCc2ccccc21)CN1CCOCC1 17176517 FOBBIJINXQJVPL-UVTIVQHFSA-N 290.363 1.047 30 40 CDEB COc1ccccc1OC[C@@H](C)C/N=C(/N)N(C)C 160763851 MLZAXIKISVVWCD-NSHDSACASA-N 265.357 1.586 30 40 CDEB C#CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O 1775968162 LEWVLANJWGELRB-UHFFFAOYSA-N 267.263 1.935 30 40 CDEB Cc1cc(/C=N/NC(N)=S)c(C)n1CC(F)(F)F 3181752 FQHGIGGKTJXOKR-SYZQJQIISA-N 278.303 1.834 30 40 CDEB CCOC(=O)[C@H](Sc1nc(C)ccc1C#N)C(C)=O 4451112 KFHKMUKEZFIJBE-LLVKDONJSA-N 278.333 1.875 30 40 CDEB C=C(C)CNC(=S)N/N=C1\C(=O)N(C)c2ccccc21 6566591 INBANXPONAVEMP-VBKFSLOCSA-N 288.376 1.407 30 40 CDEB C=CCN1C(=O)N/C(=C/c2cccc(OC)c2O)C1=O 100334904 ALBVKCXICGOZTL-CSKARUKUSA-N 274.276 1.480 30 40 CDEB CCc1nc(SCC(=O)NCC(=O)O)c(C#N)cc1C 8783609 JKPKNLVSPQDNRG-UHFFFAOYSA-N 293.348 1.117 30 40 CDEB CC(C)(C)c1nnc(N/N=C/c2ccco2)[nH]c1=O 26442252 GISSVDMASDPCCJ-NTUHNPAUSA-N 261.285 1.501 30 40 CDEB Cc1cccc(C)c1OCC(=O)NC1(C#N)CCOCC1 96406430 GRYHPTVXMCIPRQ-UHFFFAOYSA-N 288.347 1.871 30 40 CDEB CC/N=C(/NCCCOC[C@H]1CCCO1)N[C@@H](C)CC 71804074 JUUATALPOIKBBM-UONOGXRCSA-N 285.432 1.926 30 40 CDEB N#Cc1ccc(CN[C@H]2CCc3ncnn3C2)c(F)c1 69918039 VGXVNEIINQFRPO-LBPRGKRZSA-N 271.299 1.393 30 40 CDEB N#CCOc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 408983342 BBPNOBUHTDVOBJ-QWRGUYRKSA-N 264.306 1.377 30 40 CDEB NC(=S)N/N=C/c1ccc(N2CCCC2)c(F)c1 409073117 VCAUNTLGZSOGHQ-OVCLIPMQSA-N 266.345 1.593 30 40 CDEB N#C[C@H]1CCC2(CN1Cc1ccccc1)OCCO2 33359471 GSRMGPHDKVTGIE-CQSZACIVSA-N 258.321 1.918 30 40 CDEB Cn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21 85346146 LBQVSMGWRPJWTR-UHFFFAOYSA-N 287.294 1.386 30 40 CDEB C[C@H]1O[C@@]1(Cn1cncn1)c1ccc(F)cc1F 34348945 QANJLSHZDUOBBP-PRHODGIISA-N 251.236 1.871 30 40 CDEB in-vitro CCC/C=N/NS(=O)(=O)c1ccc(NC(C)=O)cc1 5523231 ROARPADMJCBOFF-UKTHLTGXSA-N 283.353 1.709 30 40 CDEB N#Cc1cccnc1N1C[C@@H]2CCCC[C@@]2(CO)C1 1888843743 ZWQGWWGVZNAKBP-ZFWWWQNUSA-N 257.337 1.942 30 40 CDEB C#CCNC(=O)c1ccnc(OC2CCOCC2)c1 253405477 SMXZLHIMMMQBCT-UHFFFAOYSA-N 260.293 1.002 30 40 CDEB Cc1ccc(/C=C/S(=O)(=O)N2CCOC[C@H]2C#N)cc1 104157419 IOKGIAWUMGUMQD-VIIAAUOXSA-N 292.360 1.520 30 40 CDEB C[C@@H]1O[C@@]1(Cn1cncn1)c1cc(F)ccc1F 34279570 QYOWWJNQQPRWCO-QPUJVOFHSA-N 251.236 1.871 30 40 CDEB N#Cc1cnn2c(C(=O)O)cc(-c3ccccc3)nc12 12399067 XDDBAXRYOCZWJU-UHFFFAOYSA-N 264.244 1.966 30 40 CDEB C[C@H](Oc1cccc(C#N)c1)C(=O)NC(=O)NC(C)(C)C 12780974 IOMOOIRPSGENQI-JTQLQIEISA-N 289.335 1.950 30 40 CDEB CC(=O)N1N=C(N)/C(=N\Nc2cccc(Cl)c2C)C1=O 6008379 FFOLJAIRKRKRGM-MHWRWJLKSA-N 293.714 1.077 30 40 CDEB Cc1cccc[n+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1 4309932 QKLZQRLOTAGDEP-UHFFFAOYSA-O 272.284 1.829 30 40 CDEB CC[C@H](C)N(C)CCNC(=O)COc1ccc(C#N)cc1 66137389 WHRVKCLTHJRIIT-ZDUSSCGKSA-N 289.379 1.784 30 40 CDEB C#CCNC(=O)N[C@@H](C)[C@H](O)c1c(F)cccc1F 97009870 MDRREDPSMYDVJD-UFBFGSQYSA-N 268.263 1.319 30 40 CDEB CN(CC#N)C(=O)CSCC(=O)c1ccccc1 69745021 ZZJGIHAQZUNLQD-UHFFFAOYSA-N 262.334 1.584 30 40 CDEB C=CCCC(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1 76377908 WYAOGJJIBNCEOK-WDEREUQCSA-N 259.371 1.425 30 40 CDEB CNC(=NCCc1ccc(OCC(F)(F)F)nc1)NC 186887952 BRMFWOWUCBVLTC-UHFFFAOYSA-N 290.289 1.360 30 40 CDEB C=C(Cl)CS(=O)(=O)NCc1nc(C2CC2)no1 195578772 HKWAZJGLOFXRBP-UHFFFAOYSA-N 277.733 1.119 30 40 CDEB CN(C)c1ccc(/C=N/Nc2nc([N+](=O)[O-])n[nH]2)cc1 95116180 MUEMVDSUHQOABJ-KPKJPENVSA-N 275.272 1.225 30 40 CDEB CCOCCN1CCN(c2ncccc2C#N)C[C@H]1CC 69698083 KESHMOIGDKUQTI-OAHLLOKOSA-N 288.395 1.890 30 40 CDEB CC1(C)[C@@]2(C)CC[C@]1(C(=O)O)c1nc(C#N)c(C#N)nc12 353096 JXHJMPFFKUCDFI-LSDHHAIUSA-N 282.303 1.634 30 40 CDEB Cc1nc(CNS(=O)(=O)c2cccc(C#N)c2)cs1 42114486 HZLRKPFVCYZGHX-UHFFFAOYSA-N 293.373 1.802 30 40 CDEB N#Cc1ccccc1OCCn1cc(F)ccc1=O 190753366 NKOIXAWKOIVFEA-UHFFFAOYSA-N 258.252 1.938 30 40 CDEB C=CCNC(=O)c1cc(S(=O)(=O)NC)ccc1Cl 8316761 OTVGKJHSZZXCRA-UHFFFAOYSA-N 288.756 1.164 30 40 CDEB COc1cc(N2CCN(c3ccc(C#N)cn3)CC2)ncn1 274061771 NKZJBQAFRSCCKB-UHFFFAOYSA-N 296.334 1.078 30 40 CDEB CC1(C)OC(=O)C(=Cc2ccc(C#N)cc2)C(=O)O1 140773 MUIJPMJHMKSIAT-UHFFFAOYSA-N 257.245 1.778 30 40 CDEB CC(=O)Nc1ccc[n+](CC(=O)c2ccc(F)cc2)c1 1593413 RNGFUYMZMVKQCB-UHFFFAOYSA-O 273.287 1.955 30 40 CDEB COC(=O)N1C=C2C(C)=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 1721997 BKDAUDURQVXZLV-NSHDSACASA-N 279.259 1.348 30 40 CDEB CC(C)/C(Cl)=N/OC(=O)NN1CCN(C)CC1 102130851 OETTWTBMSDPMNB-LCYFTJDESA-N 262.741 1.083 30 40 CDEB CCCCCN1C(=O)/C(=N\NC(=N)N)c2ccccc21 3378303 GQRJPBFPGZEAPE-ATVHPVEESA-N 273.340 1.411 30 40 CDEB O=c1nc(N/N=C/c2ccccc2Br)cn[nH]1 3946745 SFSASEPTGFTDLU-LFYBBSHMSA-N 294.112 1.373 30 40 CDEB CCO/N=C1/CCS(=O)(=O)c2ccc(F)cc21 96926533 GFKRMRUBOSXIAX-RAXLEYEMSA-N 257.286 1.744 30 40 CDEB C=CCNc1nc(N)c([N+](=O)[O-])c(NC[C@@H]2CCCO2)n1 5164082 AZJIYPQNYWNEPD-QMMMGPOBSA-N 294.315 1.156 30 40 CDEB C#CCNC(=O)CSc1nc2ccccc2n1C 9376574 XSTVILFCZQLTHG-UHFFFAOYSA-N 259.334 1.415 30 40 CDEB CC/N=C(/NCCc1ccccn1)NCc1ccco1 69514229 XAEZOKRISDSXOU-UHFFFAOYSA-N 272.352 1.972 30 40 CDEB Cn1c(CNc2nccnc2C#N)nc2ccccc2c1=O 95467621 MBSPUIDFAYHHFI-UHFFFAOYSA-N 292.302 1.207 30 40 CDEB C#CC[C@@H](NC(=O)CCCn1cncn1)c1ccccc1 89261512 ZTNWXEROUUTPEP-OAHLLOKOSA-N 282.347 1.939 30 40 CDEB COC(=O)[C@@H]1CN([C@@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 89496859 FGOFVLDOQGBCPG-XUJVJEKNSA-N 288.347 1.882 30 40 CDEB N#Cc1ccccc1CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 409381170 DKRJNFHBSKVFSC-GVARAGBVSA-N 278.311 1.865 30 40 CDEB CC(C)[C@H]1COC[C@@](C#N)(CO)N1Cc1ccccc1 306145311 BDFLZZQXJSNCJE-HZPDHXFCSA-N 274.364 1.798 30 40 CDEB CC[C@@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C 35457721 BUOADWXGPJXKRM-MWKWWEEBSA-N 298.379 1.469 30 40 CDEB biogenic,in-vitro CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NO)CC1 226289758 ZIBYTSHWYNBWPF-UHFFFAOYSA-N 279.296 1.950 30 40 CDEB CC/N=C(/NCC)NCCCc1c(C)nn(C)c1C 91517872 JTASVTRJBBRHGJ-UHFFFAOYSA-N 265.405 1.545 30 40 CDEB COc1cc(/C=C2\C(=O)ON=C2C)ccc1OCC#N 96193648 UYVZFLQQUASTRB-XFFZJAGNSA-N 272.260 1.914 30 40 CDEB C=CCN(C(=O)Cc1nnn(C(C)(C)C)n1)C(C)(C)C 622945769 SEVOOHBICZPDET-UHFFFAOYSA-N 279.388 1.784 30 40 CDEB N#Cc1cccc(N2CCO[C@@H](COCC3CC3)C2)n1 390834266 VKFOFWWVDYCBTH-CQSZACIVSA-N 273.336 1.585 30 40 CDEB CC(C)N(CCOc1ccccc1C#N)CC(N)=O 42278375 IDZRPTMNBCHKGK-UHFFFAOYSA-N 261.325 1.133 30 40 CDEB Cc1ccc(S(=O)(=O)OC2CCN(C)CC2)cc1 1729029 SHXBDIPVBFVOMK-UHFFFAOYSA-N 269.366 1.795 30 40 CDEB in-vitro C=CCc1ccccc1OC[C@@H](O)CN1CCOCC1 19228765 BKDPODVOOWQEGE-HNNXBMFYSA-N 277.364 1.487 30 40 CDEB in-vivo Cc1noc(C)c1S(=O)(=O)Nc1ccc(C#N)cc1 151719 HCBXBBPQFZKJFP-UHFFFAOYSA-N 277.305 1.964 30 40 CDEB C=CCNc1nc(C(=O)OCc2nnc(C)o2)cs1 32738672 HMTLMIUTULJBFL-UHFFFAOYSA-N 280.309 1.789 30 40 CDEB CC(C)NC(=O)[C@H](C#N)C(=O)c1ccnc(Cl)c1 103608332 HRUMEXZIOCNUGM-SECBINFHSA-N 265.700 1.582 30 40 CDEB N#C[C@@H]1COCCN1C(=O)[C@@H]1SCCc2ccccc21 89865422 ZZMWNFOUVSSBGG-TZMCWYRMSA-N 288.372 1.768 30 40 CDEB C=CCNC(=O)C(=O)Nc1ccccc1C(F)(F)F 9995100 HZAWOWNTPSAYMD-UHFFFAOYSA-N 272.226 1.946 30 40 CDEB N#CCOC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 11010939 IWIGCPCLSKPMFJ-LBPRGKRZSA-N 287.319 1.997 30 40 CDEB COc1ccc(NC(=S)N(N)CCC#N)cc1 3249237 SELOMDGVJFFATL-UHFFFAOYSA-N 250.327 1.481 30 40 CDEB CN/C(S)=N/N=C\c1ccc(OC)c(OC)c1 12635739 BFDCOSXFDKPDTE-QPEQYQDCSA-N 253.327 1.543 30 40 CDEB C#CC(CC)(CC)NC(=O)Cn1cnc2ccccc2c1=O 3413672 CAGVGSSCAWNWIT-UHFFFAOYSA-N 297.358 1.705 30 40 CDEB C=CCNC(=O)Nc1ccc(CC(=O)N(C)C)cc1 38944247 SRNIRXLPFIXUBN-UHFFFAOYSA-N 261.325 1.625 30 40 CDEB CN(CCC#N)C(=O)CSc1ccc2c(c1)OCCO2 5018609 IFLXIBXQXOHVRS-UHFFFAOYSA-N 292.360 1.922 30 40 CDEB Cc1ccc2c(Cn3cnc(C#N)n3)cc(=O)oc2c1C 14143519 OCTCFBCCBBINQG-UHFFFAOYSA-N 280.287 1.921 30 40 CDEB COC(=O)C[C@@H](NC(=O)C#Cc1ccccc1)C1CC1 84821158 GLDGSPDSLNHKCO-CQSZACIVSA-N 271.316 1.496 30 40 CDEB C#CCNS(=O)(=O)c1ccc(C(F)(F)F)cc1 8225245 DTFDZUBGTCGJOA-UHFFFAOYSA-N 263.240 1.617 30 40 CDEB O=C1C[C@H](C(=O)O)C2=C(C[C@H](c3ccco3)CC2=O)N1 20134439 YVSPYMYXMZBLTD-YUMQZZPRSA-N 275.260 1.201 30 40 CDEB CN(CC#N)[C@H]1CCN(c2ccc(Cl)cc2)C1=O 72292468 WHDMWLOLFAHOMP-LBPRGKRZSA-N 263.728 1.901 30 40 CDEB CCn1nc2c(cc1=O)CN(c1cccc(F)c1C#N)CC2 72302185 VJDFSUZMHFHMNX-UHFFFAOYSA-N 298.321 1.837 30 40 CDEB N#Cc1cn(-c2ccc(NC(=O)[C@H]3CCCO3)cc2)nc1N 95396722 JIWASXIXDBZILB-CYBMUJFWSA-N 297.318 1.444 30 40 CDEB CCN(CC)S(=O)(=O)c1cc(N)c(OC)cc1C#N 223704232 ZUUWUSXJYBVGND-UHFFFAOYSA-N 283.353 1.180 30 40 CDEB Cc1cccn2cc(CCNc3nccnc3C#N)nc12 80676060 WRVSLWMSJVUHTQ-UHFFFAOYSA-N 278.319 1.959 30 40 CDEB N#Cc1nccnc1NCCCOC[C@@H]1CCOC1 96419465 ZKFCXRXTOOJIPC-NSHDSACASA-N 262.313 1.203 30 40 CDEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)COC)C2 96050026 YMRCFFDKZBZEEJ-HNNXBMFYSA-N 280.368 1.193 30 40 CDEB N#Cc1ccc(Nc2ccc(CN3CCOCC3)cc2)nn1 97371989 HLWIIHUUCFVSPF-UHFFFAOYSA-N 295.346 1.924 30 40 CDEB N#CCSc1nc(=O)cc(N)n1CCc1ccccc1 4721688 AUXGCPVKJCYKJL-UHFFFAOYSA-N 286.360 1.684 30 40 CDEB C=C(C)C(=O)Nc1ccc(NS(C)(=O)=O)c(O)c1 9435148 HRBJBJSKLARFRA-UHFFFAOYSA-N 270.310 1.278 30 40 CDEB C=CCNC(=S)NCc1ccc2c(c1)OCO2 6262038 OCFSASWZMCTUAB-UHFFFAOYSA-N 250.323 1.565 30 40 CDEB C[C@@H](C#N)OC(=O)Cn1cc(C(F)(F)F)ccc1=O 7780092 SYJIUDRZKWPHCW-ZETCQYMHSA-N 274.198 1.322 30 40 CDEB N[C@@H](CCCC/N=C/c1ccccc1O)C(=O)O 8649701 AZWIURQJPPQYSB-ZRRZQRFHSA-N 250.298 1.393 30 40 CDEB C=CCNC(=O)NC(=O)COC(=O)c1cc(C)oc1C 3514539 LWMWVCKOEABTJX-UHFFFAOYSA-N 280.280 1.065 30 40 CDEB N#Cc1ncn(CC(=O)c2ccc3c(c2)CCC3)n1 12981145 RCYCFDVOZQESOB-UHFFFAOYSA-N 252.277 1.521 30 40 CDEB C[C@]1(CCc2ccccc2)NC(=O)N(CC#N)C1=O 4288729 CDYYUSMXGPTQMB-CQSZACIVSA-N 257.293 1.453 30 40 CDEB O=c1ccc(C(F)(F)F)cn1C/C(O)=N/c1ncn[nH]1 26259949 SEDJVNCSRFBSFT-UHFFFAOYSA-N 287.201 1.273 30 40 CDEB N#Cc1cccnc1N1CCC[C@H]1Cn1cccn1 71859592 LDFJBNPZNSWCPZ-ZDUSSCGKSA-N 253.309 1.819 30 40 CDEB O=C1CN(/N=C/c2ccccc2C(F)(F)F)C(=O)N1 8216596 KFHYERCPJVLEGX-PJQLUOCWSA-N 271.198 1.591 30 40 CDEB C=C(C)CN1CCN(C[C@H](O)c2ccccc2)CC1 69742857 BDWFHHKTURIGGA-INIZCTEOSA-N 260.381 1.914 30 40 CDEB Cc1ccc(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409223982 IBNODIRUAYQOIU-ICXKTMQBSA-N 296.326 1.842 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)C1(C#N)C#N 218316196 FGRCBSZIXJWATR-STQMWFEESA-N 274.345 1.929 30 40 CDEB Cc1cnn(-c2nc(B3OC(C)(C)C(C)(C)O3)cs2)c1 198085653 NVZYKGFAJGDOAG-UHFFFAOYSA-N 291.185 1.936 30 40 CDEB C=CCN1C[C@@H](C(=O)NCc2ccco2)C[C@H]2OCC[C@H]21 96065646 UQIXGTFMAWFSTB-NWANDNLSSA-N 290.363 1.561 30 40 CDEB O/N=C1\C[C@H](c2ccco2)Cc2c1cnc1nncn21 72397473 XAEZCESHTSJUJT-JAJDKBSPSA-N 269.264 1.626 30 40 CDEB CCOCCN1CCN([C@H](C#N)c2ccccc2)CC1 88524128 LNSUNPMAHIHMMH-MRXNPFEDSA-N 273.380 1.905 30 40 CDEB CC(C)C1=NN(C(=O)CC#N)[C@@](O)(C(F)(F)F)C1 5008164 NNJVNLPLCPAMGR-VIFPVBQESA-N 263.219 1.395 30 40 CDEB N#Cc1ccc(N2C[C@@H]3CCCC[C@]3(CO)C2)nc1 1888843731 ZBDGFWLPSMFQHL-DZGCQCFKSA-N 257.337 1.942 30 40 CDEB CN(CCC#N)C(=O)CSc1nnc2ccccn12 6636968 XLSRARSRPWCAGI-UHFFFAOYSA-N 275.337 1.193 30 40 CDEB N#CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 8379089 SKLSNXRTZGJVSH-UHFFFAOYSA-N 280.227 1.387 30 40 CDEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3[nH]ncc32)c2ccccc21 20714492 YYECTMMXKWTICC-INIZCTEOSA-N 292.298 1.667 30 40 CDEB CC(C)CN(CC(=O)N[C@](C)(C#N)C1CC1)C1CC1 32804055 HALQVWNOFPCGTH-OAHLLOKOSA-N 263.385 1.915 30 40 CDEB N#CCC[C@@H](C#N)Cn1ncc2ccccc2c1=O 42756152 NTWAFZKISWCPIN-NSHDSACASA-N 252.277 1.840 30 40 CDEB COc1ccc(O)c(NC(=O)c2cc(C#N)c[nH]2)c1 79104777 ITJOPHGSRCUBAX-UHFFFAOYSA-N 257.249 1.853 30 40 CDEB N#Cc1ccccc1/N=N/c1nc(C(N)=O)c(N)[nH]1 104203405 TUWOACDTKGRNBQ-ISLYRVAYSA-N 255.241 1.378 30 40 CDEB C=CCn1c2ccccc2c2nn3nnnc3nc21 5631339 LUMIVOJJSHKQEV-UHFFFAOYSA-N 251.253 1.208 30 40 CDEB N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@H]2c1ccc(F)cc1 15321034 OPDIJHIQXWIEDQ-UBHSHLNASA-N 298.277 1.014 30 40 CDEB C=CCOc1ccc(/C=N/N2CCOCC2)cc1OC 7777417 JDCGHJQYPRNHFP-FOWTUZBSSA-N 276.336 1.926 30 40 CDEB CC/N=C(/NCc1nc([C@@H](C)OCC)no1)N(C)C 95962864 SJDWVLIHVZRRSL-SECBINFHSA-N 269.349 1.194 30 40 CDEB C=C(C)COCCNC(=O)Nc1nnc(CC)s1 89296364 LAMJUVZTFUBJLR-UHFFFAOYSA-N 270.358 1.815 30 40 CDEB C#CCN1CCC[C@H]1COC(=O)c1cnn(CC)c1 89305879 KOHJOKIPMTZVKS-ZDUSSCGKSA-N 261.325 1.157 30 40 CDEB CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)C=O)cc1 225660110 NEQHQCNJQXPKQZ-KKUMJFAQSA-N 291.372 1.858 30 40 CDEB C=C1C[C@H](S(=O)(=O)CC)C[C@@]1(C#N)C(=O)OCC 96532256 BJYNFUDIBWFNHS-JQWIXIFHSA-N 271.338 1.213 30 40 CDEB CC(=O)c1ccc(C#N)c(N2CCS(=O)(=O)[C@H](C)C2)c1 97378416 BAWGZHJEZRLXMG-SNVBAGLBSA-N 292.360 1.384 30 40 CDEB C=CCCN1CCN(C2C[C@@H]3CC[C@H](C2)N3C)CC1 96499742 RESYWUMMPOMFLF-XYPWUTKMSA-N 263.429 1.805 30 40 CDEB C=C(Cl)CN1CCC2(CC1)[C@@H](O)C[C@H]2OCC 96421795 BXOTVOGSDBOKCM-NWDGAFQWSA-N 259.777 1.991 30 40 CDEB COC(=O)CN(CC#N)Cc1cc(Cl)cc2c1OCC2 96008810 OJESPXSUMDPHDR-UHFFFAOYSA-N 294.738 1.773 30 40 CDEB C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](O)[C@H]12 253369302 ASZIGQFYGXSPCO-GFCLTOETSA-N 266.337 1.574 30 40 CDEB biogenic,in-vitro C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)[C@@H]1CCCO1 28326987 CTHWOYQFVAXGDP-MFKMUULPSA-N 280.349 1.404 30 40 CDEB Cc1cc(C)n(/N=C/c2ccccc2O)c(=O)c1C#N 116539 AOWRALOLMTYNHT-RQZCQDPDSA-N 267.288 1.925 30 40 CDEB CCc1nc(C)ccc1OC/C(N)=N/OC(C)=O 23114762 UDWSDUJZPYJTMY-UHFFFAOYSA-N 251.286 1.167 30 40 CDEB COc1ncccc1NS(=O)(=O)c1ccc(C#N)cc1 47521259 JRBNQDKDGIJBGN-UHFFFAOYSA-N 289.316 1.763 30 40 CDEB CC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccc2c(c1)OCO2 6050372 PILSJDGXQKURHK-AWEZNQCLSA-N 298.302 1.349 30 40 CDEB COCc1cc(C)nc(NN=C2CCN(C)CC2)c1C#N 6545689 WUDWBGZHZYSYET-UHFFFAOYSA-N 287.367 1.902 30 40 CDEB CN(CCCCCNC(=O)/C=N/O)Cc1ccccc1 1954647 QVZPGDPHPMBNIX-SFQUDFHCSA-N 277.368 1.865 30 40 CDEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@@H]12 101839092 HQTCRHINASMQOA-GAURVVSWSA-N 264.277 1.239 30 40 CDEB CCNC(=O)/C(=N/O)P(=O)(OCC)OCC 100203822 NCBHUYFBBUTUOY-NTMALXAHSA-N 252.207 1.176 30 40 CDEB Cc1ccccc1[C@@]1(C)C[C@H]1/N=C(/N)N1CCOCC1 97012254 WDZZLVJLVIGWSN-GDBMZVCRSA-N 273.380 1.672 30 40 CDEB Cn1ccc(/C(O)=N/c2nc(-c3ccccn3)n[nH]2)cc1=O 48332277 KQXQZUMQBZPLGZ-UHFFFAOYSA-N 296.290 1.202 30 40 CDEB C#CCn1c(-c2no[nH]c2=NC(C)=O)nc2ccccc21 408729454 BNAINLFSPIMUBR-UHFFFAOYSA-N 281.275 1.100 30 40 CDEB O=S1(=O)CC[C@H](/N=C/c2ccc(Cl)cc2)C1 6494790 ZGHCYELDQGHKJZ-DELQEKLWSA-N 257.742 1.946 30 40 CDEB C[C@@H](O)Cn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 6759560 JCHKBKWVGISELU-MRVPVSSYSA-N 293.392 1.904 30 40 CDEB C#CCN(CC#CC)Cc1ccc(C(=O)NC)cc1 96441529 MOKDWEQYAKDQQW-UHFFFAOYSA-N 254.333 1.505 30 40 CDEB CN(C[C@@H]1CCOC1)S(=O)(=O)Cc1cccc(C#N)c1 96454051 NQUPQOBYGZCGSR-AWEZNQCLSA-N 294.376 1.356 30 40 CDEB Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CCOC[C@@H]1C#N 96486838 CJMMDFLQMWZKLX-SKDRFNHKSA-N 276.340 1.271 30 40 CDEB N#CCC[C@@H](C#N)CNC[C@@H]1CCCN1c1cccnn1 71876889 DCLWAJIZNYCPDT-KBPBESRZSA-N 284.367 1.479 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C2CC2)CC1 71836782 GQTKSTIDDRDQRT-CYBMUJFWSA-N 299.374 1.632 30 40 CDEB Cc1nc(Cl)cc(N2CCN(CC#N)CC2)n1 69869995 QELRXTJRQVDBSA-UHFFFAOYSA-N 251.721 1.084 30 40 CDEB CN/C(=N/[C@@H](C)[C@@H]1CCCO1)N1CCC(C)CC1 75138400 JPVURKBQWCRFLG-STQMWFEESA-N 253.390 1.861 30 40 CDEB CCO[C@@H]1C[C@@H](N(C)CC(=O)NCC#N)C12CCCCC2 76040447 ZOCMFNSVUDQHNM-ZIAGYGMSSA-N 293.411 1.686 30 40 CDEB N#C[C@@H]1CCCC[C@H]1OC(=O)CCN1CCCC1=O 78612091 UUUQMXRSPYBXME-NWDGAFQWSA-N 264.325 1.624 30 40 CDEB Cc1nnn2c1CO[C@H](CNCc1cccc(C#N)c1)C2 96199152 WDXWRPJWSMCGDO-CQSZACIVSA-N 283.335 1.147 30 40 CDEB Cn1nccc1/C=C/C(=O)Nc1cccc(C#N)c1 40069143 AJXSODFLRBBBDQ-AATRIKPKSA-N 252.277 1.944 30 40 CDEB CCCC[C@@H](CN)NS(=O)(=O)c1ccc(C#N)cc1 95413792 OCZABFYYQBSIJB-LBPRGKRZSA-N 281.381 1.354 30 40 CDEB CCOC(=O)[C@@H](C#N)C1=CC(=O)C(=O)c2ccc(O)cc21 5830572 XAWSQDCNHMEUPJ-LBPRGKRZSA-N 285.255 1.244 30 40 CDEB O=C(CSc1ccc([N+](=O)[O-])cc1)/N=C1/NCCS1 14818094 OSPAKNIEYJNXDN-UHFFFAOYSA-N 297.361 1.906 30 40 CDEB Cc1ccc(NC(=O)CN2CCN(CC#N)CC2)cc1 19799538 POHYQJADCYPYFU-UHFFFAOYSA-N 272.352 1.075 30 40 CDEB N#Cc1cc2nc(O)oc(=O)c2cc1Br 258818847 CTETUJJLXSPPFU-UHFFFAOYSA-N 267.038 1.528 30 40 CDEB N/C(=N\OCc1c(F)cccc1Cl)c1nonc1N 4558399 ROXODFOWAICUDU-UHFFFAOYSA-N 285.666 1.281 30 40 CDEB CN(C)C(=O)Sc1cnc2nc(C#N)c(C#N)n2c1 47843982 LHMSUKNOMNFOMB-UHFFFAOYSA-N 272.293 1.246 30 40 CDEB in-vitro CN(C)[C@@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 78642334 XUHLTSJVXLSZHE-CQSZACIVSA-N 292.427 1.355 30 40 CDEB Cc1csc(-c2[nH]cnc2/N=C/N2CCOCC2)n1 101412916 RPAWRIHMSHPWMR-OVCLIPMQSA-N 277.353 1.834 30 40 CDEB CN(C)CCCN(CCC#N)C(=O)c1ccccn1 60098259 DLVCBUOSXRANBK-UHFFFAOYSA-N 260.341 1.389 30 40 CDEB CC(=O)c1ccc(C#N)c(N2CCC(CC(N)=O)CC2)c1 95467695 IHTUEDAZCLUOEQ-UHFFFAOYSA-N 285.347 1.853 30 40 CDEB CNC(=S)N/N=C\C(C)=N/Nc1ccc([N+](=O)[O-])cc1 104192041 GCFPKZRGFCISLS-PVRNWPCDSA-N 294.340 1.462 30 40 CDEB C[C@@](C#N)(NC(=O)Cn1cnc2ccccc2c1=O)C1CC1 6086894 QIURPCVIYRLXRZ-INIZCTEOSA-N 296.330 1.205 30 40 CDEB N#Cc1ccc(CN2Cc3ccccc3C[C@@H]2C(N)=O)cc1 14140183 JCDLLWKHZWTWPT-QGZVFWFLSA-N 291.354 1.970 30 40 CDEB Cc1cc(C)nc(SCC(=O)N(C)CCC#N)n1 7652016 VAYYRTYANKBQAQ-UHFFFAOYSA-N 264.354 1.558 30 40 CDEB CC(C)COC(=O)N1CCN(C[C@@H](C#N)CCC#N)CC1 71902813 CVVPXAPQPGZMGW-CQSZACIVSA-N 292.383 1.840 30 40 CDEB C/N=C(/NCC1CCCCC1)N1CCC(O)CC1 95959598 PCGHGLAIWMYHKP-UHFFFAOYSA-N 253.390 1.599 30 40 CDEB C/N=C(/NCCc1c[nH]c2ccccc12)NC[C@H](C)O 75583486 WKXOHJWYBOZXME-NSHDSACASA-N 274.368 1.256 30 40 CDEB C/N=C(/NC[C@H](C)N1CCc2sccc2C1)NC1CC1 75582782 LNTHFZBRTYACJM-NSHDSACASA-N 292.452 1.822 30 40 CDEB CC(=O)C1=C(C)NC(=N)N[C@H]1c1ccc2c(c1)OCO2 408729576 CKVHKNGHLPGCND-ZDUSSCGKSA-N 273.292 1.447 30 40 CDEB N#CCc1ccnc(N2C(=O)c3ccccc3C2=O)c1 228941414 UGBJDKWRRGJDBW-UHFFFAOYSA-N 263.256 1.948 30 40 CDEB C=CCOC(=O)N1CCCC[C@H]1C(=O)N(C)OC 95951511 UWSDEULJPYCDNE-JTQLQIEISA-N 256.302 1.183 30 40 CDEB C=C(Br)CN1CCS(=O)(=O)C[C@@H]1C 98012743 BXRDBNPOVQPRSN-QMMMGPOBSA-N 268.176 1.014 30 40 CDEB C[C@H]1CCCN(/C(N)=N/C[C@@H]2CN3CCCC[C@@H]3CO2)C1 90064964 CTDSHXSVVDPQQG-RRFJBIMHSA-N 294.443 1.286 30 40 CDEB CC(C)(C)OC(=O)N1CCCCC[C@H]1/C(N)=N/O 95347914 PZWYWRIGGCOSGS-VIFPVBQESA-N 257.334 1.913 30 40 CDEB O=C1[C@H]2CC/C(=N/O)C[C@H]2C(=O)N1Cc1ccccc1 108528784 DPRQSIIXZGXVLX-NXDAUVMYSA-N 272.304 1.802 30 40 CDEB CC(C)(C)NC(=O)CNc1ncc(C#N)cc1Cl 95966242 IZCPLISSWIQGKD-UHFFFAOYSA-N 266.732 1.933 30 40 CDEB CCOC(=O)/C(Cc1ccc2c(c1)OCO2)=N/O 16954410 AXQVFOJUTAVVLL-UKTHLTGXSA-N 251.238 1.351 30 40 CDEB COc1ccc(C(=O)C2=CC(=O)C(=O)C2)cc1OC 1704076 FNBFREGRKXVNCX-UHFFFAOYSA-N 260.245 1.355 30 40 CDEB O=[N+]([O-])c1ccc(/C=N/NS(=O)(=O)c2ccccc2)o1 3156565 FOWAFPJOQSNQGU-XYOKQWHBSA-N 295.276 1.500 30 40 CDEB O=c1[nH]cnc2[nH]c(N/N=C/c3ccccc3)nc12 6694631 WXNJIGJPNVLXNG-GIDUJCDVSA-N 254.253 1.092 30 40 CDEB C#CCNC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 10215644 XRCFEXHXDKFZMI-UHFFFAOYSA-N 297.343 1.348 30 40 CDEB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)/N=C1\NCCS1 36724905 WVZHEHAPOQPWJZ-GZMMTYOYSA-N 278.333 1.434 30 40 CDEB N#CCN(CC#N)C(=O)c1ccc(OCC2CC2)cc1 60336125 MCNWXEXHAOVKMQ-UHFFFAOYSA-N 269.304 1.965 30 40 CDEB N#CCCCS(=O)(=O)/N=C(\O)c1ccccc1F 95463468 KIOBWIDWWAECER-UHFFFAOYSA-N 270.285 1.764 30 40 CDEB N#Cc1ncn(CCC(=O)Nc2cccc(F)c2)n1 12817003 HAJOKVVDARUWCN-UHFFFAOYSA-N 259.244 1.318 30 40 CDEB N#CCN(C(=O)c1cc2ccccc2oc1=O)C1CC1 65566117 NOVBCJWSDXEQJU-UHFFFAOYSA-N 268.272 1.921 30 40 CDEB C[C@@H]1CN(C(=O)COc2cccc(C#N)c2)C[C@@H](C)O1 6401994 APEAFXUIXLPIGM-VXGBXAGGSA-N 274.320 1.573 30 40 CDEB C=CCNC(=S)NNC(=S)NCc1ccccc1 4673380 YDTJVIZEZFLJRE-UHFFFAOYSA-N 280.422 1.216 30 40 CDEB N#Cc1ccc(CN2CCN(C(=O)C3CC3)CC2)cc1 15304298 WOKZCLNWRZWRMD-UHFFFAOYSA-N 269.348 1.612 30 40 CDEB CC(C)COC(=O)N1CCC(C(=O)N(C)CCC#N)CC1 69739508 QDWILVVTKLKXII-UHFFFAOYSA-N 295.383 1.863 30 40 CDEB Clc1ccccc1-c1ccc(/C=N/N=c2nn[nH][nH]2)o1 408973197 JXGGRMCSZXNWJI-VGOFMYFVSA-N 288.698 1.981 30 40 CDEB C=CCN(CC=C)S(=O)(=O)N1CCC(C)CC1 40058191 PRDZBFVWAZKLCH-UHFFFAOYSA-N 258.387 1.637 30 40 CDEB CC(=O)N1CCC(/C(NO)=C2\C=C(F)C=CC2=O)CC1 136467548 NSFQCSBQEACCEV-OWBHPGMISA-N 280.299 1.470 30 40 CDEB C[C@H](CC#N)N1CCN(C(=O)OC(C)(C)C)CC1 62153037 DCXZPAFBSUNGRR-LLVKDONJSA-N 253.346 1.841 30 40 CDEB C=C(C)COCCNS(=O)(=O)c1ccc(N)cc1 169015526 VTVJFAYTWRCUNH-UHFFFAOYSA-N 270.354 1.140 30 40 CDEB CN1CCC(NC(=O)COc2ccc(C#N)cc2)CC1 9218440 NFZBYJDNPFLNLU-UHFFFAOYSA-N 273.336 1.147 30 40 CDEB C=CCN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2 8878060 CRLZFXAPFIKBCO-CYBMUJFWSA-N 285.303 1.028 30 40 CDEB N#Cc1c(CCCNc2cnc3ccccc3n2)n[nH]c1N 40489122 CUHCPSIZIYYXNX-UHFFFAOYSA-N 293.334 1.851 30 40 CDEB C[C@H]1Cc2ccccc2N1S(=O)(=O)N(C)CCC#N 32804219 QUWGFTKKWJLSGK-NSHDSACASA-N 279.365 1.528 30 40 CDEB COc1ccc(-c2cc3ncc(C#N)c(N)n3n2)cc1 916034 JNEDCWRNRGFDSS-UHFFFAOYSA-N 265.276 1.859 30 40 CDEB NC(/N=C/NC(F)(F)F)(C(F)(F)F)C(F)(F)F 100495374 GMAAJDJZERXYIE-UHFFFAOYSA-N 277.090 1.904 30 40 CDEB C=CCn1nnc(NC(=O)/C=C/c2ccccc2)n1 10010792 QXCWECZFCVVWTC-CMDGGOBGSA-N 255.281 1.511 30 40 CDEB C[C@@H]1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)C[C@H]1O 108501807 RZSJEBRTJQXGNL-NOZJJQNGSA-N 261.281 1.674 30 40 CDEB CC(=O)Nc1ccc(S(=O)(=O)N(CC#N)C2CC2)cc1 57607452 NBWFAMKNIZCMHX-UHFFFAOYSA-N 293.348 1.322 30 40 CDEB C=CCOC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 8324327 VEGJYDXYBKLTRN-UHFFFAOYSA-N 285.277 1.341 30 40 CDEB Cc1c(CO)c(O)n2c(nc3ccccc32)c1C#N 6008300 PZAOBKQUMAWJKA-UHFFFAOYSA-N 253.261 1.866 30 40 CDEB C[C@@H](NC(=O)N[C@H](C)c1nncn1C)c1ccc(C#N)cc1 65440469 WPGUEOYZKMGSPO-GHMZBOCLSA-N 298.350 1.808 30 40 CDEB CN1C[C@@H](C(=O)N[C@@H](C#N)c2ccc(F)cc2F)CC1=O 68419268 IPYHCJZCIRRXDL-UFBFGSQYSA-N 293.273 1.124 30 40 CDEB CC(=O)[C@]1(C)N(O)[C@@H](C)C(c2cccs2)=[N+]1[O-] 7787393 AYARGMIJERENOD-WRWORJQWSA-N 254.311 1.446 30 40 CDEB CCOC(=O)/C(=C/C=C/N(C)C)C(=O)C(F)(F)F 71864209 ALTVELAXYXCPIG-KQQUZDAGSA-N 265.231 1.683 30 40 CDEB in-vitro Cc1nnc2n1CCN(c1cccc(F)c1C#N)C2 69619559 RTSMQBJYRKFEGZ-UHFFFAOYSA-N 257.272 1.618 30 40 CDEB C=C(C)COCCNC(=O)N1CCC[C@H]2CN(C)CC[C@@H]21 97049528 XZGQORJHCCFCKB-GJZGRUSLSA-N 295.427 1.705 30 40 CDEB CNC(=NCc1cc(F)cc(Br)c1)NC 97000448 CMZRTJBSKGVPRB-UHFFFAOYSA-N 274.137 1.883 30 40 CDEB CCOc1cc2c(cc1CN/C(=N\C)NC)O[C@H](C)C2 61735271 WOVNDFNGBUPHJG-SNVBAGLBSA-N 277.368 1.704 30 40 CDEB O=C1NC(=O)/C(=C2/Sc3ccccc3C2=O)C(=S)N1 227149454 MUZSTIDNWMRRKG-CLFYSBASSA-N 290.325 1.396 30 40 CDEB N#Cc1ccc(N2CCN(c3ncc(F)cn3)CC2)cn1 343160851 ZFNHUAINLIYJMC-UHFFFAOYSA-N 284.298 1.209 30 40 CDEB CCCCc1ccc(C(=O)ON2C(=O)CCC2=O)nc1 329788179 WWBPQLGDYZGPCC-UHFFFAOYSA-N 276.292 1.645 30 40 CDEB N/C(=N/C[C@@H]1CCOc2ccccc21)N1CCSCC1 97227336 FRDJTCKCZXRYFS-LBPRGKRZSA-N 291.420 1.916 30 40 CDEB N#Cc1ccccc1CN1CC[C@H](CN2CCOCC2)C1 96424604 OQPIAQSJCRYXOT-OAHLLOKOSA-N 285.391 1.712 30 40 CDEB CC[C@@H](CC#N)NC(=O)c1cc(=O)c2ccccc2n1C 585140817 JTKVFWFENCMAHU-NSHDSACASA-N 283.331 1.961 30 40 CDEB CCOc1ccc(CN/C(=N/C)NC)cc1OC 57887793 IBPJKRBPTNTUJU-UHFFFAOYSA-N 251.330 1.389 30 40 CDEB Cc1cc(NC(=O)c2ccncc2)n(CCC#N)n1 84104660 XTXGSQOWBWDMBS-UHFFFAOYSA-N 255.281 1.753 30 40 CDEB C=C(C)CN(CC)C(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 103962605 QOUVICKVBPUBQR-BETUJISGSA-N 290.363 1.362 30 40 CDEB N#Cc1ncn(Cc2nc3ccccc3n2C(F)F)n1 25244128 NEQJWIXXPGFRNS-UHFFFAOYSA-N 274.234 1.943 30 40 CDEB O=C1C[C@@H](C(=O)O)SC(NN=C2CCCCC2)=N1 167982 HUURHTSEIJRTGI-QMMMGPOBSA-N 269.326 1.369 30 40 CDEB C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@@H]12 4982971 ZVLOPMNVFLSSAA-YTVQVCTDSA-N 262.305 1.246 30 40 CDEB CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1ccc2c(c1)OCO2 6591381 JTVRINISWARVDH-CYBMUJFWSA-N 289.291 1.218 30 40 CDEB COc1ccc(C(=O)/C=C(\O)C(=O)O)cc1[N+](=O)[O-] 100487034 HQMHVFUSSYNKMX-UITAMQMPSA-N 267.193 1.313 30 40 CDEB C=CCN(CC=C)C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 96953683 UIPUZFDSROSVCX-BXUZGUMPSA-N 280.393 1.641 30 40 CDEB CCOC(=O)C[n+]1c(N)sc2cc(C)ccc21 61968199 GIUZFMLATLGONW-UHFFFAOYSA-O 251.331 1.643 30 40 CDEB C[C@H]1CN(S(=O)(=O)CCCCC#N)C[C@@H](C)O1 65562112 MJNYHQHWVIHMOP-PHIMTYICSA-N 260.359 1.119 30 40 CDEB C=CCNC(=O)c1cccc(CS(C)(=O)=O)c1 14180894 MBRAMWFQSVDSJH-UHFFFAOYSA-N 253.323 1.147 30 40 CDEB Cc1cccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c1 7862774 XSVWXTFGFQWDBX-UHFFFAOYSA-N 281.315 1.185 30 40 CDEB CC[C@@H]1CN(C(=O)C2(C#N)CCC2)C[C@@H]1N1CCOCC1 84735663 IZSMSGGIYVARLJ-KGLIPLIRSA-N 291.395 1.249 30 40 CDEB CCCC/N=C(/NCCOCCOC)NC1CC1 75583406 SFPOWOPROWJVDB-UHFFFAOYSA-N 257.378 1.147 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)C1(C#N)C#N 218343485 CMEVSIBETVSERF-QWRGUYRKSA-N 264.281 1.370 30 40 CDEB CNC(=NCc1ccccc1-n1ccc(C)n1)NC 195542168 ZKOPWKHYTMKEFI-UHFFFAOYSA-N 257.341 1.476 30 40 CDEB C=C(C(=O)O)[C@@H]1CC[C@@]2(C)[C@H](C(=C)CC[C@H]2O)[C@@H]1O 257450469 IYJVVMXASRXTET-KMCWBVRRSA-N 266.337 1.732 30 40 CDEB biogenic,in-vitro C#CCNC(=O)CN(C)[C@@H]1C[C@@H](OCC)C12CCCC2 71920960 FHBNCDBIVQBHMJ-ZIAGYGMSSA-N 278.396 1.405 30 40 CDEB CCN1CCN([C@H](C)CNc2ncccc2C#N)CC1 59389356 CJXAMQRLILEVTA-CYBMUJFWSA-N 273.384 1.391 30 40 CDEB CC(C)(C)c1ccc(S(=O)(=O)NCC#CCO)cc1 585141995 KZVGENNHGXVQKV-UHFFFAOYSA-N 281.377 1.258 30 40 CDEB O=CN1CCN([C@@H]2CCC=CCC/C2=N\O)CC1 16136408 UELRYSZGUNDMQL-JKZGZGMRSA-N 251.330 1.089 30 40 CDEB Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2ccc(N(C)C)cc2)n1 16958269 QAYYSXWQFPEBMD-ZDUSSCGKSA-N 298.350 1.326 30 40 CDEB COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1 4538793 CDSULVDGZLPBDY-UHFFFAOYSA-N 271.276 1.568 30 40 CDEB Cc1cc(N2CCN(c3nccc(C#N)n3)CC2)nc(C)n1 1888843458 WQXAXZJOFKKDQC-UHFFFAOYSA-N 295.350 1.082 30 40 CDEB C[C@H]1C[C@@H]1C(=O)NCCC(=O)Nc1cccc(C#N)c1 36397278 ZMMHADHQLLVHKF-GWCFXTLKSA-N 271.320 1.659 30 40 CDEB N#Cc1cccc(C(=O)NC2CCC(C(=O)O)CC2)c1 37561278 CJSCEADJMOQSTA-UHFFFAOYSA-N 272.304 1.931 30 40 CDEB CC(C)[C@@H]1NC(=O)N(Cc2ccccc2C#N)C1=O 25044825 HTPCZXCAWJFULQ-LBPRGKRZSA-N 257.293 1.635 30 40 CDEB CC(=O)NC(=S)Nc1sc2c(c1C#N)CCC2 3851036 IRWFCNGNMMTXTJ-UHFFFAOYSA-N 265.363 1.941 30 40 CDEB C[C@@]1(C(=O)C[n+]2cccc(Br)c2)CCC(=O)O1 1830160 MCSFITWUZRVZEM-LBPRGKRZSA-N 299.144 1.401 30 40 CDEB COc1cc(OC)c(C/N=C(/N)NC(C)C)c(OC)c1 72272505 FOKJEVCEZVYTTA-UHFFFAOYSA-N 281.356 1.525 30 40 CDEB Cn1c(N[C@@H]2CCc3ccccc32)c(C#N)c(=O)n(C)c1=O 12892271 SUNQTRUOMGGCTQ-CYBMUJFWSA-N 296.330 1.055 30 40 CDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(O)cc2O)C1=O 3528114 ADPQVKLUGNWIAH-PFLCFFIHSA-N 277.280 1.152 30 40 CDEB COC(=O)c1ccccc1/C=N/n1c(C)n[nH]c1=S 5730847 QSRNMTFWARHFSO-NTUHNPAUSA-N 276.321 1.918 30 40 CDEB C=CCNC(=O)[C@@H](NC(=O)c1cccs1)C(C)C 7131071 OKHFNGTYAYIYOS-NSHDSACASA-N 266.366 1.805 30 40 CDEB N#C[C@@H]1C(=O)N=C(N2CCCC2)NC12CCCCC2 9577287 DPDGYGXJMPYVGE-LLVKDONJSA-N 260.341 1.411 30 40 CDEB Cc1n[nH]c(N/N=C/[C@@H](C)c2ccccc2)nc1=O 15923651 JHUPIVHWRIXQRM-MBBDXHFBSA-N 257.297 1.675 30 40 CDEB C=CCNC(=O)[C@H](C)Sc1ccc(S(C)(=O)=O)cc1 69741722 ZQKLPHFJDGZHHZ-JTQLQIEISA-N 299.417 1.873 30 40 CDEB C[C@@H](CC#N)N1CCN(C[C@H](O)c2ccccc2)CC1 69846856 CBYZNGGWVSGESJ-HOCLYGCPSA-N 273.380 1.640 30 40 CDEB COCCN1CCN(Cc2ccc(F)cc2C#N)C[C@@H]1C 69951084 ZGZGFCFBPSTJCT-ZDUSSCGKSA-N 291.370 1.850 30 40 CDEB Cc1ccccc1[C@]1(C)C[C@@H]1/N=C(/N)N1CCOCC1 97012246 WDZZLVJLVIGWSN-HOCLYGCPSA-N 273.380 1.672 30 40 CDEB Cc1cs/c(=N\S(=O)(=O)c2cccc(C#N)c2)[nH]1 19436766 RUMLKRHBXRFJAW-UHFFFAOYSA-N 279.346 1.546 30 40 CDEB N#CCC[C@@](C#N)(c1cccnc1)N1CCOCC1 31720689 URBHBAWXICYFLM-CQSZACIVSA-N 256.309 1.436 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO 225652054 RSPOPSUKMHDNRD-JHJVBQTASA-N 299.779 1.743 30 40 CDEB C#CCCCNC(=O)N(C)CCN1C[C@H](C)O[C@H](C)C1 194998596 FPRRYJQMWUQCLB-OKILXGFUSA-N 281.400 1.150 30 40 CDEB N#Cc1cccc(NC(=O)NCCc2nncn2C2CC2)c1 96419824 IXPFWJDFOQWGCM-UHFFFAOYSA-N 296.334 1.849 30 40 CDEB Cc1ccn(CC(=O)N2CCC[C@H](C)C2)c(=O)c1C#N 97375717 DQBFMLHNQZYNSP-NSHDSACASA-N 273.336 1.287 30 40 CDEB N#CCN1CCC[C@@]2(C[C@H](Oc3cccnc3)CO2)C1 96073645 FWDOELACOYYOFV-LSDHHAIUSA-N 273.336 1.607 30 40 CDEB Cc1cccc(OCCN(C)CC(=O)N(C)CCC#N)c1 53421309 HNUKUPQTMNSKJJ-UHFFFAOYSA-N 289.379 1.678 30 40 CDEB C[C@H]1CN(/C=C2\Oc3cc(O)ccc3C2=O)C[C@H](C)O1 11865339 LNZQVTCIUDPEEP-VMKDRBRPSA-N 275.304 1.918 30 40 CDEB Oc1ccc(O)c(/C=N\N=C\c2cc(O)ccc2O)c1 17139648 KBYIKRLTZPHCFU-BSHIDLADSA-N 272.260 1.962 30 40 CDEB N#C[C@@H]1C(=O)NC(=S)N[C@H]1CCc1ccccc1 18212483 JCVSCRGGTXNZCZ-QWRGUYRKSA-N 259.334 1.132 30 40 CDEB N/C(=N/C1CC1)N1CCN(c2ccc(F)cc2)CC1 52036613 LDGAQUPGTPDVAH-UHFFFAOYSA-N 262.332 1.425 30 40 CDEB N#Cc1cccc(NC(=O)c2cccnc2-n2cncn2)c1 24987778 MKEBPDIZNKYQLZ-UHFFFAOYSA-N 290.286 1.786 30 40 CDEB Cc1ccc(N2C[C@H](C(=O)OCC#N)CC2=O)cc1 6081696 PPNUBZKRUCJIJG-LLVKDONJSA-N 258.277 1.415 30 40 CDEB C=CCOC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)OCC=C 101086231 GSJILIBJNYDORI-ZDEQEGDKSA-N 262.305 1.883 30 40 CDEB C[C@@H]1COCCN1CCC(=O)Nc1sccc1C#N 26451504 HTNLXGARBXESMY-SNVBAGLBSA-N 279.365 1.669 30 40 CDEB C[C@@H](CN/C=C1\C=CC=CC1=O)N/C=C1/C=CC=CC1=O 100798255 OWGJODGIHAHWQP-RZCNTKTOSA-N 282.343 1.712 30 40 CDEB CCN(C[C@H](C)C#N)CN1C(=O)CC2(CCCC2)C1=O 58173888 YVCNQNSJEAGDBE-GFCCVEGCSA-N 277.368 1.745 30 40 CDEB CCn1cc(C(=O)NCC#N)c(=O)c2cc3c(cc21)OCO3 13693229 INTYJXPQVPDJCX-UHFFFAOYSA-N 299.286 1.003 30 40 CDEB C[C@@]1(C#N)CCCN(C(=O)CN2CCCCCCC2=O)C1 96010910 MMDMIDDKSYOLDY-INIZCTEOSA-N 291.395 1.931 30 40 CDEB CO[C@@H](C(=O)N1CCOC[C@@H]1C#N)c1ccccc1 96003844 UKVXPLJFVJSJAV-QWHCGFSZSA-N 260.293 1.125 30 40 CDEB COC(=O)CN(CC#N)C(=O)CCc1cccc(F)c1 96414479 JICGORQBVXEAQX-UHFFFAOYSA-N 278.283 1.283 30 40 CDEB Cc1nn(Cc2ccccc2C#N)c(=O)c(C#N)c1C 8344760 RODCWHOUVMWUFB-UHFFFAOYSA-N 264.288 1.652 30 40 CDEB CCc1nc([C@@H]2CCCN(c3nccnc3C#N)C2)no1 72283110 QAZNYEMGHZFHJP-SNVBAGLBSA-N 284.323 1.678 30 40 CDEB C[C@@H]1C[C@@H]1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 17843350 JZDLUGHTWJFKIW-CJNGLKHVSA-N 283.375 1.858 30 40 CDEB Cc1cc(=O)[nH]c(N/N=C/c2ccc([N+](=O)[O-])cc2)n1 8742072 NXLMOEWJQMDGNV-NTUHNPAUSA-N 273.252 1.433 30 40 CDEB Cc1c(N2CCS(=O)(=O)CC2)cc(C#N)cc1[N+](=O)[O-] 84927240 WMJYFQKWABMJHW-UHFFFAOYSA-N 295.320 1.010 30 40 CDEB C#CCNc1ccccc1CN1CCC(CO)CC1 75103454 PFNHQMRKNJASNJ-UHFFFAOYSA-N 258.365 1.936 30 40 CDEB CNC(=S)NCCNc1nc2cc(C)ccc2cc1C#N 35312174 QOYRJIDTQLXMHV-UHFFFAOYSA-N 299.403 1.921 30 40 CDEB N#CCSc1sc2c(O)cc(=O)[nH]c2c1C(N)=O 44891089 CLNDJDXZHVDJHC-UHFFFAOYSA-N 281.318 1.010 30 40 CDEB C=CCN1CC[C@H]2[C@H]1CCN2C(=O)c1cncc(C)c1 96184355 SQRYXYDXQDSPIE-CABCVRRESA-N 271.364 1.865 30 40 CDEB CNC(=NC[C@H](C)Cc1ccc(OC)c(OC)c1)NC 252506916 WDDVCIIJFWXKCT-LLVKDONJSA-N 279.384 1.677 30 40 CDEB N#Cc1cn(Cc2cnn(-c3ccccc3)c2)c(=O)nc1O 48279967 BPMIPIDDXZVBHQ-UHFFFAOYSA-N 293.286 1.055 30 40 CDEB CCn1nnnc1/N=C(\O)c1ccccc1[N+](=O)[O-] 514939 ZCRTYDDBTQQFEF-UHFFFAOYSA-N 262.229 1.238 30 40 CDEB COC(=O)C[C@H]1C=C[C@H](OC)[C@]2(C)C(=O)C=C(C)C(=O)[C@@H]12 17175249 DEIUXVUBWRMALS-FTYZYXLQSA-N 292.331 1.471 30 40 CDEB Cc1ccc(/C=N/Nc2nonc2N)c2nsnc12 5539382 BSWWDNJWBMKQKK-UUILKARUSA-N 275.297 1.411 30 40 CDEB C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@H]12 252506860 XAFJIIZCMNHLRS-SHGFOSJLSA-N 262.305 1.390 30 40 CDEB biogenic,in-vitro Cn1c(=O)c2cc(C#N)c(=O)oc2c2ccccc21 31860 GORNFIZUUUQGTO-UHFFFAOYSA-N 252.229 1.517 30 40 CDEB C=CCOc1ccc(/C=C2\NC(=S)NC2=O)cc1OC 2931825 ISJBDVMWDSISLR-YFHOEESVSA-N 290.344 1.605 30 40 CDEB C=CCN(CC(N)=O)S(=O)(=O)c1cccc(Cl)c1 24977602 AZKDJQAHGUQFBS-UHFFFAOYSA-N 288.756 1.002 30 40 CDEB O=C1C=C(N2CCCCC2)C(=O)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 4831540 ISAAUTCGJPKCCT-BVIHXZOGSA-N 257.333 1.946 30 40 CDEB C=CCNC(=O)c1ccc(N[C@H]2CCCC[C@H]2O)nc1 84638144 RNUUACATKXXDJA-QWHCGFSZSA-N 275.352 1.713 30 40 CDEB C#CCNC(=O)CCNC(=O)C1(c2ccc(F)cc2)CC1 58140831 QQHVUHJVOOLQDV-UHFFFAOYSA-N 288.322 1.113 30 40 CDEB N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N 2232856 FHJVCPXUJYIXGU-UHFFFAOYSA-N 285.694 1.208 30 40 CDEB CC[C@@H](C)N(C)CC/N=C(/NC)NCc1ccco1 103338650 NLDNZHHWTOGEAY-GFCCVEGCSA-N 266.389 1.675 30 40 CDEB CC/N=C(/NCCc1ccn(C(C)C)n1)N[C@H]1C[C@@H]1C 95405828 IWYNHOSUYXUPEF-JSGCOSHPSA-N 277.416 1.970 30 40 CDEB C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 4492407 LRZAEKJXUYKPDF-JXFSHQFZSA-N 280.283 1.391 30 40 CDEB O=C(O)c1csc(N/N=C/c2ccc(O)cc2)n1 4475356 QNWMSDIOLNYMRZ-LFYBBSHMSA-N 263.278 1.993 30 40 CDEB C[C@@]1(C2CC2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 8187290 UKMZHYMZSJBDRS-HNNXBMFYSA-N 269.304 1.779 30 40 CDEB Cc1ccccc1C(=O)NCC(=O)NC1(C#N)CCC1 97096073 UDBDUYWWFARDNV-UHFFFAOYSA-N 271.320 1.287 30 40 CDEB CC[C@@H]1CN(c2ncccc2C#N)CCN1C[C@@H](C)O 72276327 XTVHYXFWMWTSKE-TZMCWYRMSA-N 274.368 1.235 30 40 CDEB CC(C)c1nncn1CCNc1ccc(C#N)cn1 96444911 BTNFGFSEKHDWSJ-UHFFFAOYSA-N 256.313 1.780 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)c1ccncc1)C2 96202495 OXSXUEUFTIIKNR-UHFFFAOYSA-N 257.337 1.416 30 40 CDEB C=CCN1CC[C@]2(CN(C(=O)c3cccnc3)C[C@H]2C)C1=O 96201683 AQLDEUZBTHRTMV-CXAGYDPISA-N 299.374 1.578 30 40 CDEB CCCN1N(C)[C@@]2(C=CC=CC2=O)[C@]12C1=CC(=O)[C@H]2C=C1 1570001121 CIYFHILPSZBBDC-KBRIMQKVSA-N 282.343 1.427 30 40 CDEB Cc1c(O)ccc2c1O/C(=C\N1CCN(C)CC1)C2=O 12442419 VSHCPWFGBZMVAC-LCYFTJDESA-N 274.320 1.365 30 40 CDEB N#CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 57930818 RZTSBLNAAUQHLR-UHFFFAOYSA-N 295.320 1.519 30 40 CDEB N#Cc1ccnc(N2CCc3nc4ncccc4cc3C2)n1 2087070068 QDLQFEQJJGEHMS-UHFFFAOYSA-N 288.314 1.854 30 40 CDEB Cc1cccc(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1 40493245 MNKRZQIDKIFNJQ-BQYQJAHWSA-N 284.315 1.289 30 40 CDEB COC1(OC)[C@H](C(C)C)C(C#N)(C#N)C1(OC)OC 340753 OJZJCEJXDQBRBM-SNVBAGLBSA-N 268.313 1.284 30 40 CDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCN(C2CC2)CC1 95956202 PKZGBVWJRVEERE-ZDUSSCGKSA-N 299.374 1.632 30 40 CDEB CC(=O)N1CCC[C@@H]1[C@H]1CCCN1C[C@H](C#N)CCC#N 71880784 SWVBIKKDDQSNOQ-ARFHVFGLSA-N 288.395 1.905 30 40 CDEB Cc1cc(NCCO)nc(NC[C@@H]2CCCO2)c1C#N 71280306 ZHUUTVNOQYIKTK-NSHDSACASA-N 276.340 1.257 30 40 CDEB C#CCN(CC1CC1)C(=O)c1cc([N+](=O)[O-])ccc1O 97235728 DPHCRVGGDRDHMG-UHFFFAOYSA-N 274.276 1.786 30 40 CDEB N#CCn1cc(/C=N/NC(N)=S)c2ccccc21 409375871 QEWUWOHKEBOWRU-VIZOYTHASA-N 257.322 1.332 30 40 CDEB N#C[C@@]1(C=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217995785 ZTPHTUZRSYJSKG-GHMZBOCLSA-N 269.709 1.595 30 40 CDEB C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO 81223368 KYXFEVCYBUTEBV-UWVGGRQHSA-N 259.327 1.024 30 40 CDEB N#Cc1c(NCc2ccco2)nc2ccccn2c1=N 222373179 YMNYPLHVYMOCTJ-UHFFFAOYSA-N 265.276 1.891 30 40 CDEB CNC(=NCc1ccnc(OCc2ccccc2)c1)NC 195529782 XDDNUIMLMRJVBD-UHFFFAOYSA-N 284.363 1.955 30 40 CDEB Oc1ccc(Br)cc1C=Nn1cncn1 254486071 TZHBWWKWEXIKOA-UHFFFAOYSA-N 267.086 1.628 30 40 CDEB N#Cc1ncn(Cc2nc(C3CCCC3)no2)c1C#N 97379822 KQSUSIABJOBNHT-UHFFFAOYSA-N 268.280 1.715 30 40 CDEB O=C(NCc1ccccn1)/C(=N/O)c1ccccc1 13119608 OXIIGFYNROKCEF-GHRIWEEISA-N 255.277 1.576 30 40 CDEB Cc1csc(C2=C(N)N(Cc3ccco3)CC2=O)n1 13734192 POMMOGZPUFDPEB-UHFFFAOYSA-N 275.333 1.757 30 40 CDEB C[C@@H]1OC(=O)C2=C1N1CCc3ccccc3[C@H]1CC2=O 4039531 ZCZNTSILTMUSAF-JOYOIKCWSA-N 269.300 1.758 30 40 CDEB biogenic COc1ccc(/C=N/c2c(N)nc(S)nc2O)cc1 17106615 SXSRMSYXURAQII-MKMNVTDBSA-N 276.321 1.812 30 40 CDEB C=CCN1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C)CCO2 2055747521 FDDGXOHPYAFDIH-INIZCTEOSA-N 296.411 1.148 30 40 CDEB Cc1n[nH]c(SCC(=O)NC2(C#N)CCCCCC2)n1 32907125 QTDPEHFAGQBVHL-UHFFFAOYSA-N 293.396 1.938 30 40 CDEB CC1(C)OB(c2cnn(-c3ccc(F)nc3)c2)OC1(C)C 1857793616 DVNZNKIFJPDYBP-UHFFFAOYSA-N 289.119 1.706 30 40 CDEB C[C@H]1CN(C(=O)Nc2nn(C(C)(C)C)cc2C#N)CCO1 79072997 NWXWDZLALUXZJP-JTQLQIEISA-N 291.355 1.762 30 40 CDEB CC1CCC2(CC1)NC(=O)N(C[C@@H](C#N)CCC#N)C2=O 10219872 MXVRPJVEWXANKK-MQYJIDSJSA-N 288.351 1.931 30 40 CDEB CS(=O)(=O)NCCCNc1ccc(C#N)cc1F 58369802 QADYWUPTZMLIPY-UHFFFAOYSA-N 271.317 1.049 30 40 CDEB C[C@@H](Oc1ccc(F)c(F)c1)/C(O)=N/S(C)(=O)=O 49460530 SKHFBPCHCDKEDU-ZCFIWIBFSA-N 279.264 1.648 30 40 CDEB N#Cc1ccc(C(=O)NCCCOC[C@@H]2CCOC2)cc1 96418877 WXVJPEMRAHPFGI-AWEZNQCLSA-N 288.347 1.731 30 40 CDEB C[C@H]1CN(Cc2cc(C#N)ccc2F)CCN1C[C@@H](C)O 71864410 WZVATMDGTVDCRL-QWHCGFSZSA-N 291.370 1.584 30 40 CDEB CSCC[C@H]1NC(=O)N(Cc2ccc(C#N)cc2)C1=O 8981308 VKMSJTQDLPZSSV-GFCCVEGCSA-N 289.360 1.732 30 40 CDEB C#CCNC(=O)N1CCO[C@@H](Cc2ccccc2)C1 95988597 GDMWMLIYPRZKHR-AWEZNQCLSA-N 258.321 1.273 30 40 CDEB C#CCOC(=O)[C@H](C(C)C)S(=O)(=O)C1CCCCC1 75127358 MNMIFBITUZOHOV-ZDUSSCGKSA-N 286.393 1.935 30 40 CDEB N#CC1(NC(=O)[C@@H]2CC(=O)N(C3CCCCCC3)C2)CC1 89818874 AMGZAQJYFHNWCQ-GFCCVEGCSA-N 289.379 1.730 30 40 CDEB CCOC(=O)[C@]1(C#N)C[C@@H](S(=O)(=O)CC)C[C@@H]1C 96532413 ZYOMNLYOJVXKTB-NHCYSSNCSA-N 273.354 1.293 30 40 CDEB CC(C)=NNC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21 95481800 DUYWOPRIPLZGNU-UHFFFAOYSA-N 282.281 1.029 30 40 CDEB CCOC(=O)[C@]1(C#N)C[C@H](S(=O)(=O)CC)C[C@H]1C 242750741 ZYOMNLYOJVXKTB-FOGDFJRCSA-N 273.354 1.293 30 40 CDEB COC[C@]1(C)C(=O)[C@H](C#N)CN1C(=O)OC(C)(C)C 953037520 WZWHQZDLPMCYJH-NOZJJQNGSA-N 268.313 1.351 30 40 CDEB O=C1OCCN1/N=C\C=C\c1ccc([N+](=O)[O-])o1 17313396 VVCKHODQOZBLBQ-FLGRAPKWSA-N 251.198 1.639 30 40 CDEB CC#CC#C/C=C1\C=C[C@]2(OC=C[C@H]2OC(C)=O)O1 5574966 XQVRVLVORPSYNU-YACGDJQHSA-N 256.257 1.655 30 40 CDEB endogenous,in-man C=C[C@H](O)C#CC#C[C@H](O)/C=C\[C@H](O)CCCCCC 28085847 VAHRGQLBSHWDKX-MYZCUVKTSA-N 276.376 1.789 30 40 CDEB biogenic,in-vitro Cc1cc(OC2CN(c3nccnc3C#N)C2)ccn1 1888860273 KPFSOHPEHOUGRM-UHFFFAOYSA-N 267.292 1.319 30 40 CDEB N#Cc1cnc(N2CC(Cn3ccnc3)C2)c(Cl)c1 1889089293 FGIMDISCGZSWND-UHFFFAOYSA-N 273.727 1.940 30 40 CDEB C#CCNC(=O)CN(CC)Cc1ccccc1[N+](=O)[O-] 40087784 IBLAFOQYVCWMBX-UHFFFAOYSA-N 275.308 1.166 30 40 CDEB C#CCNC(=O)c1nc(N2CCCC2)ncc1Cl 42766895 FJFLEZUOMRHIDZ-UHFFFAOYSA-N 264.716 1.093 30 40 CDEB COC(=O)N1C=C2C(C)=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 1721996 BKDAUDURQVXZLV-LLVKDONJSA-N 279.259 1.348 30 40 CDEB CCOc1cccc(Cc2cn(CCC#N)c(=O)[nH]c2=O)c1 1748651 UGRDNHCZPFUWOB-UHFFFAOYSA-N 299.330 1.440 30 40 CDEB CO[C@@H]1O[C@@H](COC(=O)Nc2ccccc2)[C@@H]2O[C@@H]21 4896896 MIDAGJZJHIDIGW-FIQHERPVSA-N 265.265 1.374 30 40 CDEB C=CCN[C@H](CC(=O)Nc1cccc(Cl)c1)C(=O)O 6312940 HIAZLHKTURSTIP-LLVKDONJSA-N 282.727 1.897 30 40 CDEB C/C=C/C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 10338903 VCAQVFXPWXJAPS-SNAWJCMRSA-N 282.307 1.665 30 40 CDEB N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(N)=O 100420715 HQHZJONIODHPDS-CAOOACKPSA-N 256.187 1.482 30 40 CDEB O=[N+]([O-])c1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3CC[C@@H]2O3)cc1 100017955 IFAKTJCLYIQTMW-ZMLRMANQSA-N 299.304 1.620 30 40 CDEB Oc1ccc(/C=N/Nc2ncnc3[nH]cnc23)c(O)c1 4193084 YMHQJSCOTBOPRZ-HAVNEIBRSA-N 270.252 1.210 30 40 CDEB C=CCCCCN(C)C(=O)[C@@H]1C[C@H](O)C[C@H]1C(=O)O 504207540 UGNWNCQNJPILDW-QJPTWQEYSA-N 269.341 1.273 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(C#N)C=O 218079535 IAEBYKKIMNFTHD-MJBXVCDLSA-N 293.344 1.305 30 40 CDEB CCCNS(=O)(=O)c1ccc(/C(C)=N/OC)cc1 17696718 WXOFDMKVIPSFLB-GXDHUFHOSA-N 270.354 1.745 30 40 CDEB CC[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(F)cc1C#N 84735420 HCWGIQLIUBZGSW-GFCCVEGCSA-N 290.298 1.440 30 40 CDEB CCc1nnc(SCc2ccccc2C#N)n1N 5548525 FJERUKKKDVZRIN-UHFFFAOYSA-N 259.338 1.718 30 40 CDEB C#CC1(OC[C@@H](O)CN2C[C@@H](C)O[C@H](C)C2)CCCCC1 12419838 YFFWGZAYVYKKBR-OAGGEKHMSA-N 295.423 1.809 30 40 CDEB C=CCN[C@@H](CC(=O)Nc1cc(C)ccc1O)C(=O)O 4939800 RZZWXHINVARHBF-NSHDSACASA-N 278.308 1.258 30 40 CDEB N/C(=N\N=C\c1c(Cl)cccc1Cl)c1nonc1N 5344182 FSXONGLVCTVNHG-SYZQJQIISA-N 299.121 1.698 30 40 CDEB N#CCn1ccn(-c2cccc(Cl)c2)c(=O)c1=O 22723469 DVDMSWVVWVSZSW-UHFFFAOYSA-N 261.668 1.176 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)[C@]12C#N 49462 UIUPKBBZZFEGNS-UBHSHLNASA-N 282.303 1.121 30 40 CDEB C[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 12402539 FPUULHKIPZJLDQ-KFZJALRRSA-N 294.310 1.781 30 40 CDEB Cc1c(CNC[C@@H]2CN(C3CC3)CCO2)cc(C#N)n1C 106380316 AUWYKGLHQZNBGV-MRXNPFEDSA-N 288.395 1.158 30 40 CDEB CNC(=O)CSc1nnc(-c2cccc(C#N)c2)n1C 1332764 MBJRMLCBNOCWSY-UHFFFAOYSA-N 287.348 1.192 30 40 CDEB CC(C)NC(=O)OCC#CCOC(=O)NC(C)C 1575891 YVPAAGKHEZSIQS-UHFFFAOYSA-N 256.302 1.259 30 40 CDEB CC(=O)/C=C(/C)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 4893087 RCMNBNAFSLIBLN-TXKQXAOOSA-N 294.307 1.072 30 40 CDEB C#CCOc1ccc(CCNC(=O)Cn2cc(C)cn2)cc1 58244068 CVFKKLUGYPAXAG-UHFFFAOYSA-N 297.358 1.562 30 40 CDEB O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)/N=C/c2ccco2)cc1 2294802 FIEPFRZKEMGUBW-IJEKBPOVSA-N 290.275 1.701 30 40 CDEB COc1ccc(CN2C[C@H](C#N)CC2=O)cc1OC 11894050 MXQFWFASBHBXQL-NSHDSACASA-N 260.293 1.576 30 40 CDEB C#Cc1cccc(NC(=O)c2sccc2-n2cnnn2)c1 47905270 NUBOVARNSKHWAT-UHFFFAOYSA-N 295.327 1.957 30 40 CDEB CNC(=O)[C@H](C#N)C(=O)CCC(=O)c1ccccc1 102708208 FFTQYEAKPKJQJD-LLVKDONJSA-N 258.277 1.104 30 40 CDEB COc1ccccc1/C(O)=N/S(=O)(=O)c1cnn(C)c1 48520003 AOIGEUWZPWNCDO-UHFFFAOYSA-N 295.320 1.122 30 40 CDEB COc1ccsc1C(=O)N1CCOC[C@H]1C#N 96449693 FLSVWXVXOLDKAS-MRVPVSSYSA-N 252.295 1.121 30 40 CDEB Cc1ccc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1 7534607 AHEJHTKCMIYBHG-UHFFFAOYSA-N 269.260 1.985 30 40 CDEB C=CCNC(=O)[C@@H](C)N1CCN(C)c2ccccc2C1 69089301 IHJPYTNNZQTLMH-CYBMUJFWSA-N 273.380 1.629 30 40 CDEB CCCN1CNC(=Nc2nc(C)c3ccccc3n2)NC1 19325314 SHBJPCVUXLSCFT-UHFFFAOYSA-N 284.367 1.746 30 40 CDEB N/C(=N/CC1(Cc2ccc(F)cc2)CC1)N1CCOCC1 95983257 LFKBMRBYOHPHHI-UHFFFAOYSA-N 291.370 1.795 30 40 CDEB Cc1cccc(C(=O)NCC(=O)N(C[C@@H](C)C#N)C2CC2)c1 89669041 HLHASSOBBMSTOL-ZDUSSCGKSA-N 299.374 1.876 30 40 CDEB C[C@H]1CN(C)CCN1C(=O)/C=C/c1cccc(C#N)c1 89937737 ZZLHFBIIOKTYAP-YBJDMEARSA-N 269.348 1.734 30 40 CDEB COc1ccc(C(=O)ON=C2CCN(C(C)=O)CC2)cc1 408606653 JOCYRYPFYNIKFR-UHFFFAOYSA-N 290.319 1.850 30 40 CDEB CC[C@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C 35457724 BUOADWXGPJXKRM-UOJODKQESA-N 298.379 1.469 30 40 CDEB biogenic,in-vitro CC(=O)N1CCC[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1 79436873 UASNJLVSKXEKQF-CYBMUJFWSA-N 297.376 1.711 30 40 CDEB CCN1C(=O)[C@@H](C)[C@H]2C(C)=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 45069134 STZVUFVARQNHLJ-YNEHKIRRSA-N 293.330 1.496 30 40 CDEB C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)Nc2cccc(C#N)c2)CC1=O 96433711 JGRWGIALQCBHOW-HONMWMINSA-N 298.346 1.689 30 40 CDEB COC[C@@]1(C)C(=O)[C@@H](C#N)CN1C(=O)OC(C)(C)C 953037523 WZWHQZDLPMCYJH-ZANVPECISA-N 268.313 1.351 30 40 CDEB Cc1cc(C(=O)N[C@H](C#N)c2ccsc2)n(C)n1 34293912 YJJMDOHBPOJNCI-SNVBAGLBSA-N 260.322 1.785 30 40 CDEB O=C1CCCC2=C1SC1(O2)C(=O)CCCC1=O 16137707 QNNNHUOXXHHRHK-UHFFFAOYSA-N 252.291 1.733 30 40 CDEB CNc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 201709591 DCZVOGPUXMXVKR-UHFFFAOYSA-N 252.098 1.562 30 40 CDEB CC(/C=C\c1ccc2c(c1)OCO2)=N\NC(N)=S 5519340 SZDBNHGPMCOCDH-ZHDIWNJTSA-N 263.322 1.638 30 40 CDEB Cc1nnc(N2CCC[C@H](c3nncn3C)C2)c(C#N)c1C 42098394 PVGJHZBOZKWMJK-LBPRGKRZSA-N 297.366 1.478 30 40 CDEB N#Cc1ccccc1NC(=S)N1CCC[C@H](CO)C1 44052451 MPLRMDYVPMUWGD-NSHDSACASA-N 275.377 1.959 30 40 CDEB CN(Cc1ccc(C(N)=O)cc1)c1ccc(C#N)cn1 29527920 UBZHUJVRBJUSQO-UHFFFAOYSA-N 266.304 1.689 30 40 CDEB COC(=O)N1C(C)=C[C@@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 101042481 JYWGUCJBMKUHHT-NWDGAFQWSA-N 293.286 1.594 30 40 CDEB C[C@@H](CC#N)NCc1ccc(CN2CCN(C)CC2)cc1 65564680 FPLGQJNAAUTNFW-HNNXBMFYSA-N 286.423 1.826 30 40 CDEB C#Cc1cccc(NC(=O)NCCN2CCOCC2)c1 65550815 XDAPDPKTRABXAX-UHFFFAOYSA-N 273.336 1.122 30 40 CDEB CC1(C/N=C(/N)N2CCOCC2)Cc2ccccc2C1 93887484 ZAFXSHHGNURXGH-UHFFFAOYSA-N 273.380 1.438 30 40 CDEB COC(=O)C1CCN(C(=O)c2ccc(C#N)cc2)CC1 15924901 UCTNTUGNLKERDC-UHFFFAOYSA-N 272.304 1.583 30 40 CDEB C#CCOc1cc(F)ccc1NC(=O)N[C@@H](C)[C@H](C)CO 96435293 MGZGDAONQVCAPN-MNOVXSKESA-N 294.326 1.976 30 40 CDEB C=CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 36638849 HRUOLVULQJYCKA-UHFFFAOYSA-N 276.701 1.713 30 40 CDEB CC(C)(C)OC(=O)N[C@@]1(C=O)CC[C@H](S(C)(=O)=O)C1 217941083 UKFJLBQIKCTFRU-CABZTGNLSA-N 291.369 1.046 30 40 CDEB CN1CCCC[C@H]1CC/C(O)=N/Cc1n[nH]c(=N)o1 329368441 HWINBNGFIZDLDA-VIFPVBQESA-N 267.333 1.203 30 40 CDEB Cc1nc(-c2nnsc2C(=O)OCC#N)co1 223861898 BKBVWTIQHXUOMV-UHFFFAOYSA-N 250.239 1.182 30 40 CDEB Cn1cc(CC(=O)N2CC(Oc3ccc(C#N)cc3)C2)cn1 130311195 PCMXRSQSHQFZEX-UHFFFAOYSA-N 296.330 1.124 30 40 CDEB C=CCN(CC=C)C(=O)c1c(C)nn(C)c1-n1cccn1 193125334 MWOHEOKOJXOROD-UHFFFAOYSA-N 285.351 1.728 30 40 CDEB CN1CCC[C@@H]1C(=O)Nc1cnn(-c2ncccc2C#N)c1 332223226 YYVBIMUKRNSYSD-CYBMUJFWSA-N 296.334 1.172 30 40 CDEB N=C(N)N/N=C\c1ccccc1I 95952360 HRCAINIXIYUXCY-XGICHPGQSA-N 288.092 1.108 30 40 CDEB C=CCN1CC[C@]2(CCCN(C(=O)c3ccc[nH]3)C2)C1=O 96224148 KAYPJJUXODXZQO-INIZCTEOSA-N 287.363 1.655 30 40 CDEB COc1cccc(C#CCOC(=O)c2cnn(C)c2C)c1 96452524 QTZHMDABRVZIMC-UHFFFAOYSA-N 284.315 1.946 30 40 CDEB CO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1cccc(C#N)c1)C2 247953923 NGBKCTUPCUKPOV-BFHYXJOUSA-N 256.305 1.808 30 40 CDEB CC(C)(C)OC(=O)N1CCC[C@H]1/C(O)=N/S(C)(=O)=O 58365355 WIUSJGQGKYDORD-QMMMGPOBSA-N 292.357 1.302 30 40 CDEB CCCCN(CC(N)=O)Cc1ccc(C#N)cc1F 95350432 JZEUACKGKDQMBQ-UHFFFAOYSA-N 263.316 1.785 30 40 CDEB OC1=NN=C(C(F)(F)F)/C1=N/Nc1ccncc1 16546122 BSIGDOXQAMCMLG-UHFFFAOYSA-N 257.175 1.738 30 40 CDEB C#C[C@@](C)(CC)OC[C@H](O)CN1C[C@H](C)O[C@H](C)C1 12421400 RNQQVBFIZIBTPV-BARDWOONSA-N 269.385 1.275 30 40 CDEB CC(=O)c1ccc(C#N)cc1N1CCS(=O)(=O)[C@@H](C)C1 160740789 MEWNKLCNWIUKKZ-JTQLQIEISA-N 292.360 1.384 30 40 CDEB N#Cc1ccc(C(=O)N2CC[C@@H](Oc3cccnn3)C2)cc1 225413444 RXDPZNXMHKVDDD-CQSZACIVSA-N 294.314 1.642 30 40 CDEB COc1ccc(-c2c(C)nn3c(=N)c(C#N)n[nH]c23)cc1 100132582 CXLRVUMWYOEJLR-UHFFFAOYSA-N 280.291 1.393 30 40 CDEB C#CCN1C(=O)[C@]2(CC(O)=Nc3[nH]ncc32)c2ccccc21 20714496 YYECTMMXKWTICC-MRXNPFEDSA-N 292.298 1.667 30 40 CDEB NS(=O)(=O)c1ccc(N=C2C=CC(=O)C=C2)cc1 4897307 BINNNYGSPKTONH-UHFFFAOYSA-N 262.290 1.102 30 40 CDEB N#CCn1c(-c2cccc(Br)c2)noc1=O 58202507 LXVQWTARJQMANB-UHFFFAOYSA-N 280.081 1.789 30 40 CDEB CCC(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 58292819 HYBSLWZMDMOPPA-OAHLLOKOSA-N 285.303 1.304 30 40 CDEB CCOc1ccc(/C(C)=N\NC(N)=S)cc1[N+](=O)[O-] 108166025 SGKZXCKMDVQKFD-QPEQYQDCSA-N 282.325 1.551 30 40 CDEB CSc1ccc(C(=O)OCC#N)cc1[N+](=O)[O-] 9621867 CTINBBWUGDMOSW-UHFFFAOYSA-N 252.251 1.997 30 40 CDEB C/C(O)=C1\C(=O)C(=O)N(CC(=O)O)[C@H]1c1ccccc1F 100095855 OLZOENZBRJAOEO-VNKGSWCUSA-N 293.250 1.195 30 40 CDEB CCOC(=O)/C(=C/NC1=CC(=O)CC(C)(C)C1)C(C)=O 100205908 HYBQVXSEEYHWHR-UKTHLTGXSA-N 279.336 1.885 30 40 CDEB N#CCN(CC(N)=O)Cc1ccc(Br)cc1 48272561 SVOBVBIMICWPCI-UHFFFAOYSA-N 282.141 1.260 30 40 CDEB COc1cccc(-c2cnn3c(N)c(C#N)cnc23)c1 22126343 IMKMOJBMHGLPNG-UHFFFAOYSA-N 265.276 1.859 30 40 CDEB O=C(O)[C@H](/N=C/c1ccccc1O)[C@@H](O)c1ccccc1 19703137 GFGFDSRGTDIDCD-BIJYSIMDSA-N 285.299 1.998 30 40 CDEB biogenic CNC(=O)NC(=O)[C@@H](C)Sc1nc(C)cc(C)c1C#N 5642720 NVOUUNGGGPMWSF-SECBINFHSA-N 292.364 1.506 30 40 CDEB N/C(=N\O)c1nnn(-c2ccccc2)c1-c1ccncc1 70451552 GRUUZYFPXHRDNH-UHFFFAOYSA-N 280.291 1.424 30 40 CDEB Cc1nc(C(=O)N2CCC[C@@H]2c2cnn(C)c2)ccc1C#N 69842503 DIIPGGKRZWKVOU-OAHLLOKOSA-N 295.346 1.973 30 40 CDEB Cc1ccc(/C=C/C(=O)OCC(=O)N(C)CCC#N)o1 8748625 MFNWVYOIDCGWAY-VOTSOKGWSA-N 276.292 1.517 30 40 CDEB C[C@H]1CCC[C@@H](C)N1C(=O)N1CCN(CC#N)CC1 95984120 NKFIWXJAKUSHCG-BETUJISGSA-N 264.373 1.510 30 40 CDEB CN(C(=O)CNCCn1cccn1)C1(C#N)CCCCC1 72267787 RCSYNXPOTBXVTD-UHFFFAOYSA-N 289.383 1.158 30 40 CDEB C=CCNC(=O)NC[C@H]1COC2(CCC(C)CC2)O1 95990416 UITPGNVKOVMYHF-LXVYMNJGSA-N 268.357 1.793 30 40 CDEB CCN(CC#N)C(=O)[C@@H]1Cc2cc(C)c(C)cc2O1 76065861 KSSHZTCNASJEOG-AWEZNQCLSA-N 258.321 1.979 30 40 CDEB COc1cccc(COCC/N=C(/N)N(C)C)c1 124918990 DWVHXBWGXMVFTC-UHFFFAOYSA-N 251.330 1.088 30 40 CDEB C=C(C)[C@@H]1C[C@]2(CO)C(=CC1=O)CC[C@@H](O)[C@@H]2C 77257612 VXPARNCTMSWSHF-MUYACECFSA-N 250.338 1.847 30 40 CDEB biogenic,in-vitro C=CCN1CC[C@@]2(CCCN(Cc3nccn3C)C2)C1=O 96224110 ALCSAJGECMZJPI-MRXNPFEDSA-N 288.395 1.421 30 40 CDEB C=CCO[C@@H]1C[C@H]2CN(C(=O)c3cccn3C)CCN2C1 96183237 TYRFJKIGKQDUKN-UONOGXRCSA-N 289.379 1.126 30 40 CDEB C[C@@](C#N)(CCCO)N=N[C@@](C)(C#N)CCCO 95845646 IWTIJBANDVIHPX-TXEJJXNPSA-N 252.318 1.548 30 40 CDEB Cc1nn(-c2ccc3c(c2)OCCO3)c(N)c1C#N 604941611 XVPYHBFNGCCGDS-UHFFFAOYSA-N 256.265 1.406 30 40 CDEB COc1ncccc1Cn1ccc(C)c(C#N)c1=O 195565889 CMKPXNXKJPJNCF-UHFFFAOYSA-N 255.277 1.480 30 40 CDEB NC(=S)N/N=C(/C=C/c1ccc(Cl)cc1)C(=O)O 5569180 YAFWCXNVWIIZIA-UYUOBXLQSA-N 283.740 1.627 30 40 CDEB N#Cc1cccc(CN2CCO[C@@H](C(=O)N3CCCC3)C2)c1 1889119587 QROFFRVOKFQULS-MRXNPFEDSA-N 299.374 1.381 30 40 CDEB CCNC(=O)[C@@H](C)NC(=O)/C=C/c1cccc(C#N)c1 40516140 RCRTWXGGHVTYEH-WSKFYRRCSA-N 271.320 1.212 30 40 CDEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(F)(F)F)C1=O 32777296 YLKZYJDIVBVVAU-LBPRGKRZSA-N 297.236 1.888 30 40 CDEB C[C@H](CNC(=O)c1cccc(C#N)c1)N1CCCC1 42502908 OYUAYOOIQJPUNP-GFCCVEGCSA-N 257.337 1.772 30 40 CDEB C=CCOc1c(Cl)cc(CNCCO)cc1OC 6580608 SIBLJGBKERNUMD-UHFFFAOYSA-N 271.744 1.995 30 40 CDEB CC#CCN1C(=O)N[C@@](C)(c2cc(C)oc2C)C1=O 97599521 SVGWAMQIFUPYSW-AWEZNQCLSA-N 260.293 1.687 30 40 CDEB C[C@@H](O)CN/C(=N/C[C@H]1CCCO1)NCc1ccccc1 72722180 BVEAENUOCAAAFE-UKRRQHHQSA-N 291.395 1.282 30 40 CDEB N/C(=N/C[C@@H]1SCCc2ccccc21)N1CCOCC1 95964059 SUJARPNCPJDFAQ-AWEZNQCLSA-N 291.420 1.664 30 40 CDEB C=CCn1c(SCc2cccc(C(N)=O)c2)n[nH]c1=O 84638179 ONFOAASFRSLKHD-UHFFFAOYSA-N 290.348 1.149 30 40 CDEB C#CCN(CCCOCC(F)(F)F)S(=O)(=O)CC 95449560 HDBHOIBOYBAGCL-UHFFFAOYSA-N 287.303 1.240 30 40 CDEB C#CCOc1ccc(C(=O)NC2(C#N)CCN(C)CC2)cc1 96423693 BNLBXLXRYQVFLC-UHFFFAOYSA-N 297.358 1.416 30 40 CDEB C=C(Br)Cn1c(-c2ccccn2)noc1=O 69389396 QXSHUSFXUGQVIV-UHFFFAOYSA-N 282.097 1.807 30 40 CDEB C[C@@H]1CC[C@H](C(N)=O)CN1Cc1ccc(F)cc1C#N 69811795 QVFIURLRYFOPBE-PWSUYJOCSA-N 275.327 1.783 30 40 CDEB CCN1CCN([C@@H]2CCC=CCC/C2=N\O)CC1 22972523 QLVAROVWWHDQMB-JJBSOTFMSA-N 251.374 1.953 30 40 CDEB C[C@H](c1ncn(CCC#N)n1)N1C(=O)c2ccccc2C1=O 95532239 YLGQZJSWIGMKRV-SNVBAGLBSA-N 295.302 1.549 30 40 CDEB CN1CC[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1 96201939 GZPSFLWOYBHWKV-QGZVFWFLSA-N 299.374 1.353 30 40 CDEB COc1ccccc1OCC#CCNC(=O)Cn1cccn1 90610405 BLNZMPQJLXGVLU-UHFFFAOYSA-N 299.330 1.090 30 40 CDEB CC1(C)Cc2c(C#N)c(N)n(CCCO)c(=S)c2CO1 13624725 JJEBZTNIDVTKMD-UHFFFAOYSA-N 293.392 1.905 30 40 CDEB CC(=O)N1CCCN(Cc2cccc(C#N)c2)CC1 16443825 MFNADJMZJPIQRR-UHFFFAOYSA-N 257.337 1.612 30 40 CDEB N#Cc1c(F)cccc1N1CCN(C(=O)c2cc[nH]n2)CC1 52716522 XTMBJEREKVZBFO-UHFFFAOYSA-N 299.309 1.383 30 40 CDEB Cc1oc(NC(=O)CN2CCn3ccnc3C2)c(C#N)c1C 97201282 QSWICWNASJFZGV-UHFFFAOYSA-N 299.334 1.419 30 40 CDEB Cc1nnc(SCC(=O)N(C)C)c(C#N)c1C 96500551 MKZPQKHWSICJIU-UHFFFAOYSA-N 250.327 1.145 30 40 CDEB N#CCCn1cc(C(=O)O)c(-c2ccc3c(c2)OCCO3)n1 5000363 KVYWUZCBSSXADE-UHFFFAOYSA-N 299.286 1.933 30 40 CDEB CC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)NC2CC2)S1 12786643 ZWJMKSXBZXRRGM-CBAPKCEASA-N 269.370 1.041 30 40 CDEB C=CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)OCC=C 17146385 GSJILIBJNYDORI-RNJOBUHISA-N 262.305 1.883 30 40 CDEB C[C@H]1C(=O)Nc2ccc(-c3csc(N=C(N)N)n3)cc21 19200427 CQUNHLZVPLLHNG-ZCFIWIBFSA-N 287.348 1.771 30 40 CDEB CCCc1c(C)nc(/N=C(\N)N2CCCCC2)[nH]c1=O 19819767 FGVIKFUVRRDXRU-UHFFFAOYSA-N 277.372 1.463 30 40 CDEB COCCNC(=S)N/N=C/c1ccc(C)s1 5119937 ZDMGMGCOUKAOOT-KPKJPENVSA-N 257.384 1.501 30 40 CDEB C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2cc[nH]c2)O1 1565549365 QFOJDOYEXIUDLG-RBSFLKMASA-N 290.363 1.979 30 40 CDEB CC(C)NC(=O)CON=C1CCC2(CC1)OCCO2 54231078 DLWGKBKQNPXBGE-UHFFFAOYSA-N 270.329 1.201 30 40 CDEB CCOC(=O)C1CCN([C@@H]2CCC/C2=N/O)CC1 100977250 CCZDWSWWRYZVMO-POKNLVKOSA-N 254.330 1.644 30 40 CDEB N#CC[C@]12[C@@H]3[C@@H]4[C@@H]5[C@H]([C@@H]51)[C@](Br)([C@H]32)C41OCCO1 100717046 YDPFGDILYCLPCM-PXLONDEJSA-N 294.148 1.528 30 40 CDEB C=C(C)CN(CC)C(=O)[C@H]1CC(=O)N(C(C)C)C1 46195448 ZQCNUNFNDBKYOM-LBPRGKRZSA-N 252.358 1.668 30 40 CDEB IC#CI 111195817 XANKMCMFEJCODV-UHFFFAOYSA-N 277.830 1.775 30 40 CDEB Cc1ccc(C)c(NC(=O)Cn2cnc(C#N)n2)c1 12791988 PWZTZJXGDNUTGN-UHFFFAOYSA-N 255.281 1.405 30 40 CDEB Cn1nnnc1SCc1cn2ccccc2c1C#N 14183264 KDACAJIMXHGRPT-UHFFFAOYSA-N 270.321 1.627 30 40 CDEB CCCc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 14143343 FUGQLOTWQUPCTE-UHFFFAOYSA-N 254.293 1.985 30 40 CDEB C=C(C)[C@@H](Cc1ccccc1)S(=O)(=O)C[C@H](C)O 5919527 QARGIYHSVHSBSV-GXTWGEPZSA-N 268.378 1.969 30 40 CDEB N#Cc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409407377 MKPPFSIWUSMRAE-ZQDZILKHSA-N 291.310 1.699 30 40 CDEB CC(C)[C@@H](NCc1ccc(C#N)cc1)C(=O)N(C)C 71825246 NQCWNUUTTQPHTL-CQSZACIVSA-N 259.353 1.761 30 40 CDEB CC(C)C(=O)N1CCN(c2ccccc2C#N)CC1 70791533 WGOSJJVUTCQYAI-UHFFFAOYSA-N 257.337 1.863 30 40 CDEB CCCCCCCCNC(=O)C(=O)NCCCOC 408708339 XVDLVFKEFBWXCE-UHFFFAOYSA-N 272.389 1.616 30 40 CDEB C=C[C@@H]1OCCC[C@H]1NC(=O)c1nn(C)c(C)c1Cl 333775913 SLUXEZYXKOWJFH-ZJUUUORDSA-N 283.759 1.845 30 40 CDEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1cnn(C)c1 96065867 YXNJZOJFTPYZQY-SOUVJXGZSA-N 277.368 1.355 30 40 CDEB C=CCN1CC2=C(C1=O)[C@H](c1ccc(O)cc1)NC(=O)N2C 35590360 CSFDFZLRYUPALJ-AWEZNQCLSA-N 299.330 1.371 30 40 CDEB C=CCN(CC(=O)O)C(=O)Cc1cc(C)ccc1C 92463558 BZIDOUFXBYQCHO-UHFFFAOYSA-N 261.321 1.945 30 40 CDEB N#CCC(=O)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F 5008198 WBVQGOPHIMCBSN-OIBJUYFYSA-N 275.230 1.539 30 40 CDEB N#Cc1ccc(Cn2nc(-c3ccncc3)oc2=O)cc1 13565811 DWDWNPRXFRKWCA-UHFFFAOYSA-N 278.271 1.818 30 40 CDEB CC(=O)Oc1ccc2ccnc(/C=N\NC(N)=S)c2c1 17020899 ZOOWQQFJTZUUNP-APSNUPSMSA-N 288.332 1.327 30 40 CDEB Cc1cc(C)c(NC(=O)Cn2cnc(C#N)n2)c(C)c1 14143079 JPDOZFRTLOGDRP-UHFFFAOYSA-N 269.308 1.714 30 40 CDEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccc(F)cc1 100168131 OPDIJHIQXWIEDQ-KWCYVHTRSA-N 298.277 1.014 30 40 CDEB O=S(=O)(/N=C(\O)c1ccnc(Cl)c1)c1cccnc1 54427024 XHDXZOYEOXJRKD-UHFFFAOYSA-N 297.723 1.824 30 40 CDEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N 1643354 CZWGRXDLUZLXSX-IUODEOHRSA-N 265.272 1.890 30 40 CDEB CC1=C[C@H]2C(=O)[C@](C)(O)[C@@H]1[C@H]1[C@](C)(O)C(=O)C=C[C@]21C 4720707 YZZXAJIWLRXAHA-FWVYVGRESA-N 276.332 1.025 30 40 CDEB N#CCCN1CCN(Cc2nc(-c3ccccc3)no2)CC1 26182110 SLVIFOQZTOTBCS-UHFFFAOYSA-N 297.362 1.768 30 40 CDEB C[C@@H](NC(=O)NCc1ccc(C#N)cc1)c1nncn1C 44968996 ARLRMNQLRFZAPO-SNVBAGLBSA-N 284.323 1.247 30 40 CDEB O=C1C=C(O)[C@H](n2cncn2)[C@H](c2ccc3c(c2)OCO3)C1 13598815 OGUSQQYDDMMTAU-XHDPSFHLSA-N 299.286 1.746 30 40 CDEB O=c1c2ccccc2nc(N/N=C/c2ccccc2O)n1O 5443673 DLZLEGQTHLAMLH-CXUHLZMHSA-N 296.286 1.785 30 40 CDEB C=CCO[C@@H](C)C(=O)N(CC)CC(=O)NC(C)(C)C 66015515 JCJOMMCVDSAMMD-NSHDSACASA-N 270.373 1.341 30 40 CDEB CC(C)(C)CN(CCC#N)CC(=O)N1CCOCC1 71893015 IUYFBTHUUUBIMP-UHFFFAOYSA-N 267.373 1.107 30 40 CDEB CC(C)CCOc1ccc(/C=N/N2CC(=O)NC2=O)cc1 8216611 WCHMEJXVHKQNJV-CXUHLZMHSA-N 289.335 1.997 30 40 CDEB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)O)cc1 218246231 AZPGEQBGEKJDGS-LOWVWBTDSA-N 279.317 1.100 30 40 CDEB Cc1c(CN[C@@H]2c3ccccc3C[C@@H]2O)cc(C#N)n1C 85333826 ROLWAWRVKQLBRD-DLBZAZTESA-N 281.359 1.953 30 40 CDEB C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1cccnc1 96060507 RWPRXKOOTBTXRP-OAHLLOKOSA-N 299.378 1.512 30 40 CDEB CO[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C 96444307 ZTMVVUFOEQWZTJ-ZDUSSCGKSA-N 296.392 1.898 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@H]1C=O 242688580 VTMKVEAUVVJMLN-YNEHKIRRSA-N 252.335 1.711 30 40 CDEB Cc1cc2c(cc1Cl)C(=O)[C@@H]([N+](=O)[O-])C(=O)O2 604220389 HJCFPJMLEPQEKX-MRVPVSSYSA-N 255.613 1.395 30 40 CDEB COCOCC[C@H]1C=CC[C@@H]2C(=O)C=C(OC)[C@H](O)[C@]12C 5495800 XIZBYVIGQWQCLR-AVRGHOLYSA-N 296.363 1.670 30 40 CDEB N#CCSc1nnnn1-c1ccc2c(c1)OCO2 5897416 FTBNKJAVEFMMLG-UHFFFAOYSA-N 261.266 1.007 30 40 CDEB Oc1nncc(N/N=C/c2c[nH]c3ccccc23)n1 13638544 JQUAQHYLLUDFFE-MKMNVTDBSA-N 254.253 1.505 30 40 CDEB N#Cc1ccc(S[C@H](CC(=O)O)C(=O)O)c([N+](=O)[O-])c1 16384383 JJYVITSHCGUMNW-SECBINFHSA-N 296.260 1.486 30 40 CDEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccccc2Cl)N1C 5602235 QFCCHNZINWRSPJ-XFFZJAGNSA-N 277.711 1.645 30 40 CDEB C=CCCC(=O)N1CC[C@H](Oc2ccnc(C)n2)C1 585147173 UCCNGWSGLGYJEN-LBPRGKRZSA-N 261.325 1.731 30 40 CDEB C#CCNC(=O)[C@@H]1CC(=O)N(CCC2=CCCCC2)C1 1888899180 VNQFSJHCNKYHJK-CQSZACIVSA-N 274.364 1.475 30 40 CDEB C=CCNC(=O)N1CC[C@H]2CN(c3ccccn3)C[C@H]21 1889122627 OBEAZKAMMMNXLP-QWHCGFSZSA-N 272.352 1.488 30 40 CDEB N#Cc1ccsc1NC(=O)CNC[C@@H]1CCCO1 6859433 KHTSXTNOYSCKMV-JTQLQIEISA-N 265.338 1.327 30 40 CDEB C[C@H]1CN(S(=O)(=O)c2ccccc2C#N)C[C@@H](C)O1 12589871 GLQPJXWCRFZOCT-PHIMTYICSA-N 280.349 1.356 30 40 CDEB C[C@H]1OC2=C(CCCC2)C(C#N)(C#N)[C@@]1(C#N)C(N)=O 96336643 SOJOPRGAHUGHLQ-YMTOWFKASA-N 270.292 1.262 30 40 CDEB Cc1ncnc2c1CCN(C(=O)C1(C#N)CCCC1)CC2 1565551218 KQKWWWCKRVVIDT-UHFFFAOYSA-N 284.363 1.796 30 40 CDEB CCN(CCC#N)S(=O)(=O)c1ccc(OC)c(C)c1 32128318 ZCDUGODHPIMIDX-UHFFFAOYSA-N 282.365 1.928 30 40 CDEB COC(=O)c1cc(C#N)c(=O)n(C[C@H]2CCCCO2)c1 22868464 FQUMNLHCGWZXEK-GFCCVEGCSA-N 276.292 1.076 30 40 CDEB CCC[C@@H](C#N)NC(=O)c1cn(Cc2cccs2)nn1 79867439 NVEFRLRJCJHTBL-JTQLQIEISA-N 289.364 1.810 30 40 CDEB C=CCNC(=O)NCCNc1ccccc1[N+](=O)[O-] 12522797 PIABXICYTRTOMB-UHFFFAOYSA-N 264.285 1.492 30 40 CDEB CCCCCCCNC(=O)C(=O)NC[C@H]1CCCO1 100992984 PURBXEMXQLQASK-GFCCVEGCSA-N 270.373 1.368 30 40 CDEB CCCCCCCOS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 100839099 LICWAQAOGCTQGE-LLVKDONJSA-N 298.426 1.490 30 40 CDEB N#C[C@H](OC(=O)c1ccc(-n2ccnc2)cc1)[C@H]1CCOC1 96013302 FGPYHEUSRBUHGK-ZFWWWQNUSA-N 297.314 1.958 30 40 CDEB CNC(=O)[C@H](CC(C)C)NC(=O)c1cccc(C#N)c1 65520521 LFGWLVFQUMJPMM-ZDUSSCGKSA-N 273.336 1.449 30 40 CDEB N#Cc1ncn(CC(=O)c2ccc(N3CCCC3=O)cc2)n1 14144322 KZKBWYNCYNJABF-UHFFFAOYSA-N 295.302 1.159 30 40 CDEB C#CCN1CCC(C(=O)N[C@H](C#N)c2ccccc2F)CC1 71889061 TUUBKLSINKTYGN-MRXNPFEDSA-N 299.349 1.852 30 40 CDEB COC[C@@H](O)CN(C)c1c(F)cc(C#N)cc1F 90794543 SZGAEMULGDFKEE-VIFPVBQESA-N 256.252 1.280 30 40 CDEB N#Cc1ccc(OCC(=O)NCc2cccc(CO)c2)cc1 69455294 TWYJSDYTNILTFS-UHFFFAOYSA-N 296.326 1.746 30 40 CDEB CC(C)(C#N)C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 69923021 PUIRIYYLYFOHBA-LBPRGKRZSA-N 281.400 1.087 30 40 CDEB C=CCNC(=O)N[C@H](c1nc(-c2nc[nH]n2)no1)C(C)C 95433483 WZOCDPNISABZTR-QMMMGPOBSA-N 291.315 1.037 30 40 CDEB N#Cc1cc(N)c(N2CCCC2)n1C[C@@H]1CCCO1 225864649 GTOMVUFBOYYXFD-LBPRGKRZSA-N 260.341 1.721 30 40 CDEB C[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 226627600 NPSXBASVMDRWRN-BCUIYNNISA-N 280.283 1.391 30 40 CDEB C=CCNC(=O)Cn1nc(-c2ccccc2)c(OC)cc1=O 96184168 VKALLWRGVIYHAG-UHFFFAOYSA-N 299.330 1.221 30 40 CDEB C=CCN1CC[C@H](N(C)c2nc(C)cc(C)n2)C1=O 241213394 KOLWXISPMATCKB-LBPRGKRZSA-N 260.341 1.317 30 40 CDEB C#CCNC(=O)[C@@H](C)N[C@H]1CC(C)(C)OC1(C)C 97100343 QGSGGPCMSGLASP-MNOVXSKESA-N 252.358 1.060 30 40 CDEB COc1ccc(/C(C)=N/Nc2nnc(S)[nH]2)c(OC)c1 5895928 UHEZLPWEOIZSFG-VGOFMYFVSA-N 293.352 1.947 30 40 CDEB CNC(=O)COc1cccc(B2OC(C)(C)C(C)(C)O2)c1 208167000 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HIEAUWREVDKXCX-UHFFFAOYSA-N 286.262 1.470 30 40 CDEB COc1ccc([C@H](CN/C(N)=N/C2CC2)N(C)C)cc1 58426843 OWSKEFFSOHQCMU-AWEZNQCLSA-N 276.384 1.365 30 40 CDEB O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1N=C1CCCCC1 102818049 JCNDJRBSMNGKTD-FIQHERPVSA-N 260.293 1.245 30 40 CDEB C=C(C)CNC(=S)N/N=C/c1cccc(O)c1O 3320900 JWVRURHWKVDWGD-VGOFMYFVSA-N 265.338 1.472 30 40 CDEB Cc1onc2c(=O)n(CC#N)nc(-c3ccccc3)c12 38294899 OSKLSENJAXSIPQ-UHFFFAOYSA-N 266.260 1.884 30 40 CDEB N#Cc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)nc1 72271962 SOGYMUTWNRLTQJ-UHFFFAOYSA-N 291.274 1.181 30 40 CDEB N#Cc1cccc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)c1 84364129 IIFTUFAKJYRNGD-HOTGVXAUSA-N 299.374 1.229 30 40 CDEB COc1c([N+](=O)[O-])cc(CC#N)c([N+](=O)[O-])c1OC 8569874 WETDOJVLZWLPKX-UHFFFAOYSA-N 267.197 1.586 30 40 CDEB C=CCN(CC(=O)O)C(=O)c1cccc2[nH]ccc12 92463507 FTBKTTAZBGHHCW-UHFFFAOYSA-N 258.277 1.881 30 40 CDEB CC(=O)N1CC[C@@H](NCc2cc(C#N)n(C)c2C)[C@@H](C)C1 89536563 YRLVAHFKAVQHIP-MEDUHNTESA-N 288.395 1.552 30 40 CDEB C=CCN1C(=O)N/C(=C/c2cccc(OCC)c2O)C1=O 409141846 KJWXXWVZZPACTR-PKNBQFBNSA-N 288.303 1.870 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C=O 218491756 XYLQBQBCBZLWGN-SRVKXCTJSA-N 267.281 1.045 30 40 CDEB COC[C@@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O 218246598 MRLMQYZJTOXQPH-RDBSUJKOSA-N 279.361 1.662 30 40 CDEB C=CCn1c(NCCC)nc2c(C)nn(C)c2c1=O 32652791 OOBFAZCDIOMAME-UHFFFAOYSA-N 261.329 1.446 30 40 CDEB CN(C)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1 198024116 LFXNNWLRLADZSL-UHFFFAOYSA-N 276.145 1.083 30 40 CDEB N#CCC[C@@H](C#N)CN1C(=O)c2ccc(F)cc2C1=O 96452417 JEZWGRQCFVWPQL-VIFPVBQESA-N 271.251 1.865 30 40 CDEB Cc1nn(C)c(=O)c(C(=O)NCC#Cc2ccccc2)c1C 96411995 PXRBFEDNOOHGPS-UHFFFAOYSA-N 295.342 1.179 30 40 CDEB C[C@@]12CC[C@@H]3C[C@]1(C(N)=O)N(/N=C/c1ccncc1)C[C@]32C 245241912 UAZXCDHIGULQGJ-GMYDZFETSA-N 298.390 1.782 30 40 CDEB COC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O 252516200 QMQSEHIODDQHAI-MGPQQGTHSA-N 295.360 1.362 30 40 CDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1ccnnc1)C2 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N#CCCn1nc(SCc2ccccc2)c(=O)[nH]c1=O 1584620 SBDPXOHWHHNSSG-UHFFFAOYSA-N 288.332 1.138 30 40 CDEB CC[C@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 3167743 GKISVBNAVMBNKO-ZFWWWQNUSA-N 261.321 1.242 30 40 CDEB O=c1[nH]cnc2[nH]c(N/N=C/c3c[nH]c4ccccc34)nc12 6694777 BSJQGKGMBFOBOZ-NGYBGAFCSA-N 293.290 1.574 30 40 CDEB C[C@H](c1ccccn1)N(C)CC(=O)N[C@](C)(C#N)C1CC1 108487684 FWPSHEKRYAWFPA-MLGOLLRUSA-N 286.379 1.883 30 40 CDEB COc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C=C2C)cc1 101028100 LTJJLQFXJHHCDU-PFONDFGASA-N 291.328 1.910 30 40 CDEB C=CCNC[C@H](O)COc1cccc2[nH]c(C)cc12 4084728 XEMXOZVUDSYSDW-LBPRGKRZSA-N 260.337 1.992 30 40 CDEB N#Cc1ccc(OCCCN2CCS(=O)CC2)cc1 49691705 AVYVMOQUGDVIHZ-UHFFFAOYSA-N 278.377 1.391 30 40 CDEB CN(C)c1ccc(/C=C2/S/C(=N/O)NC2=O)cc1 13659324 BLCJKOXMKAFNDE-JXMROGBWSA-N 263.322 1.702 30 40 CDEB C#CC[C@H](NC(=O)C[C@H](C)c1ccc(F)cc1F)C(N)=O 95441591 NBBZGAONPHLVPE-ZANVPECISA-N 294.301 1.452 30 40 CDEB Cc1nnc(SCC(=O)Nc2ccccc2C#N)o1 4943129 LQVDXQWABYIWEV-UHFFFAOYSA-N 274.305 1.981 30 40 CDEB C[C@@H](C#N)CN(C)CC(=O)N1CCC(c2ccccc2)=N1 71824954 UQSCXTVQUUJFKA-ZDUSSCGKSA-N 284.363 1.714 30 40 CDEB C=C(C)CN(CC)C(=O)CS(=O)(=O)c1ccccc1 69050836 CTTIPTZPZHXNHH-UHFFFAOYSA-N 281.377 1.885 30 40 CDEB COC[C@H](C)S(=O)(=O)/N=C(\O)c1cccc2c[nH]nc12 73839446 IHWAACOEGGNZFX-QMMMGPOBSA-N 297.336 1.232 30 40 CDEB CN(Cc1ccc(C#N)cc1)c1nccn2cnnc12 72289812 NYJYQMUMTFDJBW-UHFFFAOYSA-N 264.292 1.632 30 40 CDEB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(C#N)CO)cc1 218369098 GYBJZYMZHPDJAM-RBSFLKMASA-N 293.388 1.652 30 40 CDEB CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])o1 408731179 LAMIIWOSQNQHHA-JTQLQIEISA-N 265.225 1.405 30 40 CDEB NC(=S)NN=C1CCN(Cc2ccccc2)CC1 35183079 REMUZAOCSIDBSD-UHFFFAOYSA-N 262.382 1.472 30 40 CDEB C#CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1 32514066 QOGPQBNJIHJHER-UHFFFAOYSA-N 251.351 1.896 30 40 CDEB N#CCn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O 46005259 GDGKBWSBGDLFDG-UHFFFAOYSA-N 294.270 1.415 30 40 CDEB C[C@H](OC[C@@H]1CO1)c1ccc(S(C)(=O)=O)cc1 95096343 LJATZALOQOIUPK-GXSJLCMTSA-N 256.323 1.567 30 40 CDEB N#Cc1ccc(-c2nc(C(=O)NC[C@@H]3CCCO3)no2)cc1 96125509 CKYMKADLKDEHCT-LBPRGKRZSA-N 298.302 1.517 30 40 CDEB Cc1ccc(Cl)c(S(=O)(=O)N(C)CC#N)c1 96502817 SBTVCHJOOKQBDS-UHFFFAOYSA-N 258.730 1.793 30 40 CDEB C=CCCC[C@@H](C)NC(=O)N1CC(NC(=O)NC)C1 252500844 TWIOQAUWRWRIPS-SNVBAGLBSA-N 268.361 1.054 30 40 CDEB O=C(Cn1cc(C=NO)c2ccccc21)N1CCOCC1 253483606 SHQSYDVCBLXARK-UHFFFAOYSA-N 287.319 1.308 30 40 CDEB Cc1cc(NC(=O)NC[C@@H]2CCC[C@H]2O)nn1CCC#N 95454834 PEDQBMUVZHZPKR-NWDGAFQWSA-N 291.355 1.388 30 40 CDEB CN(C)c1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1 5586479 WVVBGBNOGPIWTR-UHFFFAOYSA-N 279.303 1.433 30 40 CDEB C(=N/N1CCN(c2ccccn2)CC1)\c1cccnc1 100573056 OHWQCBSGKFBUCJ-QGOAFFKASA-N 267.336 1.633 30 40 CDEB CC(C)[C@H]1NC(=O)N(CCOc2ccc(C#N)cc2)C1=O 40468920 ZCRRVEVYKCCFPE-CYBMUJFWSA-N 287.319 1.513 30 40 CDEB CC(C)C(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1 33028544 AQQPRBHAZMFXIT-UHFFFAOYSA-N 285.347 1.499 30 40 CDEB Cc1ccccc1C(=O)OCC(=O)N(CCC#N)CCC#N 22527736 LIGYBPUCTZZYAF-UHFFFAOYSA-N 299.330 1.808 30 40 CDEB C#CCNC(=O)N1CCC[C@@H](CN2CCCCCC2)C1 78403072 VIKBGFFSZLHLSJ-HNNXBMFYSA-N 277.412 1.917 30 40 CDEB N#C[C@@H](c1ccccc1)N1CCN(C[C@H]2CCOC2)CC1 88523965 PCASYVYUHZTWHC-WBVHZDCISA-N 285.391 1.905 30 40 CDEB C=CCNC(=O)N[C@@H](C[S@](C)=O)c1ccccc1 75104823 OEIYTQOGMLQHQU-KPZWWZAWSA-N 266.366 1.591 30 40 CDEB CN1CCCN(C(=O)COc2ccc(C#N)cc2)CC1 3287512 QPYPCQTWEGSKEZ-UHFFFAOYSA-N 273.336 1.101 30 40 CDEB CCCCCCCCS(=O)(=O)NCC(=O)O 100921995 SLLJHICTEUMOED-UHFFFAOYSA-N 251.348 1.351 30 40 CDEB CC(C)NC(=O)NC(=O)COc1ccccc1C#N 3445163 HKZBDHFZXUIXOL-UHFFFAOYSA-N 261.281 1.171 30 40 CDEB N#Cc1ncn(C[C@@H](O)CO[C@H]2CCCc3ccccc32)n1 95438903 XIBUBIVPDLNXBX-HIFRSBDPSA-N 298.346 1.605 30 40 CDEB Cc1c(N)cc(C#N)n1CC(=O)N1CCCCCC1 225859443 PBNCZQCNUYNJDE-UHFFFAOYSA-N 260.341 1.653 30 40 CDEB CC/N=C(/NCc1ccccn1)N[C@@H]1C[C@@H]2CC[C@@H]1O2 195546226 UYMRSGOUGOJWLI-MJBXVCDLSA-N 274.368 1.457 30 40 CDEB C=CCNC(=O)[C@@H]1C[C@@H]1c1ccc2c(c1)OCCO2 80345191 QYGFHMYRVYRIRG-VXGBXAGGSA-N 259.305 1.864 30 40 CDEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O 229800502 FJEUWOQZWLATLC-FNFFVJSTSA-N 266.256 1.001 30 40 CDEB Cn1c(C(F)(F)F)nn(Cc2ccccc2C#N)c1=O 85470738 SDTPCXMOGADASN-UHFFFAOYSA-N 282.225 1.521 30 40 CDEB C=CCOC[C@H]1c2nnn(C)c2CCN1CC1CC1 96060510 GWDYNIIJZBESCM-ZDUSSCGKSA-N 262.357 1.327 30 40 CDEB C=CCN1CCC(NC(=O)c2ccn(CCC)n2)CC1 96182307 IOBFXFFOGSYFKC-UHFFFAOYSA-N 276.384 1.673 30 40 CDEB C=CCO[C@@H]1CCN(C(=O)c2c(N)cccc2[N+](=O)[O-])C1 97372828 QDRAEMDXSSAXGL-SNVBAGLBSA-N 291.307 1.594 30 40 CDEB C=CCNC(=O)[C@H]1CCC[C@H]1NC(=O)OC(C)(C)C 96416861 VHJYZUKDQLPCJA-WDEREUQCSA-N 268.357 1.982 30 40 CDEB COC(=O)C[C@H]1C=CC[C@H]2C(=O)C=C(OC)C(=O)[C@@]12C 5495787 KSDNMMMSCKSKBX-FTGAXOIBSA-N 278.304 1.430 30 40 CDEB NC(N)=N/N=C(/C[n+]1ccccc1)c1ccc(Cl)cc1 16970196 PFIPCIONADZGEM-AQTBWJFISA-N 288.762 1.305 30 40 CDEB CS(=O)(=O)N1CCC(NCc2cccc(C#N)c2)CC1 30656110 IBHUILWZQZVPDR-UHFFFAOYSA-N 293.392 1.072 30 40 CDEB CC/C(=N/Nc1nonc1N)c1ccc(OC)c(OC)c1 13803581 QEMUWMNQBMLYNJ-DHDCSXOGSA-N 291.311 1.895 30 40 CDEB O=S1(=O)C[C@@H]2N/C(=N\c3ccccc3)S[C@@H]2C1 40166250 FASFLJIYFPSBHR-VHSXEESVSA-N 268.363 1.176 30 40 CDEB CCN(CC(=O)OC)Cc1ccc(C#N)cc1F 47725872 YHWOGXLDGPGKHB-UHFFFAOYSA-N 250.273 1.692 30 40 CDEB CC1=CC(=O)Cc2cc(NC(=O)[C@@H](N)CCCN)ccc21 2569725 GWVXGHBXSCPKDT-HNNXBMFYSA-N 287.363 1.220 30 40 CDEB CON(C)C(=O)CCc1c(C)nc2c(C#N)cnn2c1C 25092981 FZSPUGAMXXCQAX-UHFFFAOYSA-N 287.323 1.170 30 40 CDEB C[C@]12CN(/N=C/c3ccncc3)[C@]3(C(N)=O)C[C@@H]1CC[C@]23C 100920484 UAZXCDHIGULQGJ-SWNVQQOCSA-N 298.390 1.782 30 40 CDEB N#CCOC(=O)CCc1nc(-c2ccc(F)cc2)no1 10612135 OYVKIWXGSVLBGT-UHFFFAOYSA-N 275.239 1.875 30 40 CDEB CCCCNC(=S)N/N=C1/C(=O)N(C)c2ccccc21 84744635 OFKPHKJUQJBUCR-FOWTUZBSSA-N 290.392 1.631 30 40 CDEB C=CCNC(=O)[C@H](C)N1CCN(C2CCCC2)CC1 45768309 XEAAPWNTSZADHL-ZDUSSCGKSA-N 265.401 1.237 30 40 CDEB C=C1C[C@@H](O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H]2[C@H]1C[C@H]1O[C@]21C 104154583 VHMXKQUYGYSNAU-MERICOHBSA-N 264.321 1.279 30 40 CDEB C[C@@H](OC(=O)C1CC1)C(=O)Nc1cccc(C#N)c1 6084471 WQISXQXHXIDNNW-SECBINFHSA-N 258.277 1.838 30 40 CDEB C=CCNC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1 408531513 MDUFBMLYQDAFCL-UHFFFAOYSA-N 284.275 1.968 30 40 CDEB COc1cccc(C(=O)ON=C2CCN(C(C)=O)CC2)c1 408611597 UGNQDYGNOGWTHE-UHFFFAOYSA-N 290.319 1.850 30 40 CDEB C=C(C)CN1CCC[C@H](C(=O)Nc2nncs2)C1 69737687 OGIYBCILBJFWGI-JTQLQIEISA-N 266.370 1.765 30 40 CDEB N#Cc1ccc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cc1 84383824 UFONSZRYJMURHT-JKSUJKDBSA-N 299.374 1.229 30 40 CDEB C[C@H](C/N=C(/N)N1CCSCC1)CN1CCCCC1 75127928 IAGQYOKDTBIOKS-CYBMUJFWSA-N 284.473 1.472 30 40 CDEB C[C@@H](CO)NC(=O)Nc1ccc(C#N)c(Cl)c1 75997075 NOBIFBJQCLCHCJ-ZETCQYMHSA-N 253.689 1.714 30 40 CDEB CC#CCn1nnc(-c2ccc(OC)c(OC)c2)n1 76065247 XPHLRXXJHUOEEQ-UHFFFAOYSA-N 258.281 1.381 30 40 CDEB C=C[C@H]1[C@@H]2CC=N[C@H]1[C@H]([C@H](O)C1=c3ccccc3=NCC1)C2 64219001 MVQZXXXBHKJVLF-ZVWYBMDSSA-N 294.398 1.503 30 40 CDEB N/C(=N\Cc1cc2c(s1)CCSC2)N1CCOCC1 195540025 AVWCGVWCJULOLO-UHFFFAOYSA-N 297.449 1.684 30 40 CDEB CC1(C)OB(c2ccc(OCC#N)nc2)OC1(C)C 694952219 DDBCYJFEFIDBLV-UHFFFAOYSA-N 260.102 1.283 30 40 CDEB N#Cc1cnn(C(=O)c2csc(-c3ccoc3)n2)c1N 71888480 XILUFBZOZKNYHO-UHFFFAOYSA-N 285.288 1.742 30 40 CDEB Cc1nnc(NS(=O)(=O)c2ccc(CC#N)cc2)s1 96459907 XRPDDHXEKKYESM-UHFFFAOYSA-N 294.361 1.713 30 40 CDEB N#C[C@H]1COCCN1S(=O)(=O)c1ccc(Cl)s1 96428492 QKHILFDMYWRRRX-ZETCQYMHSA-N 292.769 1.315 30 40 CDEB C=CCn1c(SCC(N)=O)nnc1-c1ccccc1O 13123906 OXAKTBQDGMYXDC-UHFFFAOYSA-N 290.348 1.414 30 40 CDEB COc1cccc(/C=N/n2c(C)n[nH]c2=S)c1O 5410219 RTBFPHWJFPXDEA-WUXMJOGZSA-N 264.310 1.846 30 40 CDEB C=CCNC(=O)CC[C@@H]1NC(=O)c2ccccc2N=C1O 32124371 BHKHWECXTWEFAQ-LBPRGKRZSA-N 287.319 1.469 30 40 CDEB biogenic CN1CCC/C1=N\S(=O)(=O)c1ccc(N)cc1 32625196 ASQPQNKOPBDHPS-ACCUITESSA-N 253.327 1.082 30 40 CDEB Cc1ccc(-n2nc(C)c(C(=O)OCC#N)n2)c(C)c1 7861256 LAZMJSBUWGNGOI-UHFFFAOYSA-N 270.292 1.873 30 40 CDEB C=CCNC(=O)c1ccc2c(=O)n(CC)c(S)nc2c1 102860463 GKFONUXARLDQGN-UHFFFAOYSA-N 289.360 1.621 30 40 CDEB CN(CCS(C)(=O)=O)Cc1ccc(C#N)cc1 46527238 YJCDLZZPJZCAJL-UHFFFAOYSA-N 252.339 1.035 30 40 CDEB CN1C[C@H](C(=O)OCc2ccc(C#N)cc2F)CC1=O 95948943 NFIBNVYXXZPOAA-LLVKDONJSA-N 276.267 1.219 30 40 CDEB CCN(CCS(=O)(=O)c1ccccc1)C[C@@H](C)C#N 65542106 STSRGBAUUGPXNJ-ZDUSSCGKSA-N 280.393 1.942 30 40 CDEB CC(C)N1C(=O)C(=O)N(Cc2ccc(C#N)cc2)C1=O 6435954 SZURLQWHLLFQPE-UHFFFAOYSA-N 271.276 1.257 30 40 CDEB CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2[nH]c1=O 9462691 ZZRZPPWZLGBGKK-JTQLQIEISA-N 285.303 1.729 30 40 CDEB CCc1nc2n(n1)C[C@H](Nc1ncccc1C#N)CC2 69875513 GTASCUCPACPZQT-LLVKDONJSA-N 268.324 1.534 30 40 CDEB CC1(C)OC(=O)C(=NNc2ccc(Cl)cc2)C(=O)O1 8680927 QAIDZUZUMRNZSA-UHFFFAOYSA-N 282.683 1.944 30 40 CDEB CC#CCOc1c(CO)cc(Br)cc1CO 97144500 VROXAUVFPBEZDX-UHFFFAOYSA-N 285.137 1.836 30 40 CDEB N#CCNc1ncncc1I 217591956 IQCXMOTUOGMWNZ-UHFFFAOYSA-N 260.038 1.017 30 40 CDEB C#CCNC(=O)[C@H]1CCCN(c2cc(C)nc(C)n2)C1 72389402 XAULKZAPESDYHH-ZDUSSCGKSA-N 272.352 1.059 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O 225658802 GDNJITHVQXPAJJ-RWMBFGLXSA-N 297.763 1.949 30 40 CDEB CCNC(=NCCOc1ncccc1Cl)NCC 195539476 LJCAPYZBPJBFPJ-UHFFFAOYSA-N 270.764 1.689 30 40 CDEB CN(CCO)c1ccc(Br)cc1C#N 96008381 YYLZAGSWQFUZOD-UHFFFAOYSA-N 255.115 1.749 30 40 CDEB C=CCOC[C@@H]1CN(C(=O)CCOC)Cc2ccnn2C1 96189048 SBVIIERNLSQFFT-CYBMUJFWSA-N 293.367 1.081 30 40 CDEB C#CC[C@H](OC(=O)c1cccc(C(N)=O)n1)C(C)(C)C 97103247 JTBSLDOVKIIZLV-LBPRGKRZSA-N 274.320 1.775 30 40 CDEB C#CCN(CCc1ccccc1F)[C@H]1CCS(=O)(=O)C1 97095585 AETVWBOVPNBKDM-AWEZNQCLSA-N 295.379 1.491 30 40 CDEB C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)Cc1ccccc1C#N 79097407 HXIPDDSDHZJSGC-NWDGAFQWSA-N 280.393 1.812 30 40 CDEB C[C@H](CC(=O)O)[C@]1(C)C(C(=O)O)=CC(=O)[C@H]2[C@H]1C2(C)C 1772591595 HNFAJOSQVPVPAR-VFEKFORGSA-N 280.320 1.969 30 40 CDEB C=CCC1(CCCCC)C(=O)NC(=S)NC1=O 5551413 VNXGSPZKKRFZNT-UHFFFAOYSA-N 254.355 1.660 30 40 CDEB Cc1ncc([N+](=O)[O-])n1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 5642153 MWGPDNOPDGRYDI-DLGFQKNXSA-N 250.258 1.901 30 40 CDEB CC1(C)OB(c2cncc(OC3CC3)c2)OC1(C)C 206114032 GUIULQJKDIPYQO-UHFFFAOYSA-N 261.130 1.922 30 40 CDEB N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1 32819184 HNEINTOHSAHFAX-UHFFFAOYSA-N 276.683 1.952 30 40 CDEB C=CCNC(=O)CN1CCC(Oc2nccs2)CC1 2087045492 NOMGXGXOCNEPER-UHFFFAOYSA-N 281.381 1.289 30 40 CDEB C=C1[C@H]2CN(CCO)C[C@H]3[C@H]2[C@H]([C@H](C)CO)CC[C@@]13C 2332243316 CPTXZWXLHQIWMP-AJBGAQICSA-N 279.424 1.757 30 40 CDEB CCN(CC#N)C(=O)[C@H](NC(=O)c1ccco1)C(C)C 79297837 SBRLCVBZEIECOQ-GFCCVEGCSA-N 277.324 1.406 30 40 CDEB N/C(=N\OC(=O)COc1ccccc1)c1ccccn1 4170133 CEXWXOFCOBPATK-UHFFFAOYSA-N 271.276 1.324 30 40 CDEB C/N=C1/S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1C 12377698 PEBUDWNQLWKGSG-AKCBPTIMSA-N 291.376 1.883 30 40 CDEB CN1CCN(NC2=CC(=O)C[C@H](c3ccccc3)C2)CC1 4551580 UKECOJASDLXZDU-OAHLLOKOSA-N 285.391 1.769 30 40 CDEB C/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 4966473 IXPIKCBCVLAGCE-NSCUHMNNSA-N 289.247 1.524 30 40 CDEB COc1ccc(N/C(N)=N/Cc2nc(C)no2)cc1OC 72272515 UKQRLBGUEVNUIW-UHFFFAOYSA-N 291.311 1.322 30 40 CDEB C#CCNC(=O)NCCc1coc(-c2ccc(OC)cc2)n1 69709544 NUCFQVRNSOGWDM-UHFFFAOYSA-N 299.330 1.825 30 40 CDEB Cc1csc([C@@H](C#N)C(=O)NCc2cccnc2)n1 89705273 WUYHYBCIXPBNIN-NSHDSACASA-N 272.333 1.770 30 40 CDEB Cc1cc2c(c(C#N)c1C)NC(=O)[C@@H](CC(=O)O)C2=O 31818579 GJRXXLZIFCPFTM-VIFPVBQESA-N 272.260 1.401 30 40 CDEB N#Cc1cc(F)ccc1N1CCC(CS(N)(=O)=O)CC1 75051109 IONWTFRHAIQYNV-UHFFFAOYSA-N 297.355 1.202 30 40 CDEB C[C@@H](C/N=C(\N)N1CCCCCC1)N1CCOC[C@H]1C 97228068 UDWFNQSHOXOTGW-UONOGXRCSA-N 282.432 1.286 30 40 CDEB C=CCCn1nnc(CN(C)C(=O)c2ccccc2)n1 96436654 GGHVMRDHLIVEQU-UHFFFAOYSA-N 271.324 1.521 30 40 CDEB Cc1cc(C)c(C#N)c(NCC2(C(N)=O)CCOCC2)n1 91483243 AHFTWOGSYYYSRV-UHFFFAOYSA-N 288.351 1.264 30 40 CDEB COc1ccc2c(=O)n(C[C@@H](C#N)CCC#N)cnc2c1 96487601 OPBYXCUHTJDMNA-LLVKDONJSA-N 282.303 1.849 30 40 CDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1ccccn1)C2 253374899 NWRDPEDEDCMVSD-IACUBPJLSA-N 258.321 1.887 30 40 CDEB C=CC[C@H](CO)NS(=O)(=O)c1cc(C)c(Cl)s1 188179204 IRKRZQQSXQQTCO-MRVPVSSYSA-N 295.813 1.925 30 40 CDEB C=CC/N=C(\N)SCCSC(=N)NCC=C 1665849 JZPKKYCNXKFMBW-UHFFFAOYSA-N 258.416 1.664 30 40 CDEB CC(C)(O)C#C/C=C/S(=O)(=O)c1ccccc1 4607083 YVTYXVNFYAQYRW-YRNVUSSQSA-N 250.319 1.748 30 40 CDEB CC(=O)N1CCc2c(sc(NC(=O)C3CC3)c2C#N)C1 4275207 APIZEFQMQRXTOR-UHFFFAOYSA-N 289.360 1.873 30 40 CDEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccn(C)n1 13005752 RKBGFESGUBAQGH-UHFFFAOYSA-N 299.334 1.168 30 40 CDEB N#Cc1cccc(C(=O)N[C@@H]2CCN(C3CCOCC3)C2)c1 1888854568 BMYDSRMBLRCTHL-OAHLLOKOSA-N 299.374 1.541 30 40 CDEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 18010680 ZHTHMEIOCZWAJK-DJBIQUGXSA-N 264.284 1.870 30 40 CDEB O=C1/C(=C/NN2CCOCC2)Sc2ccccc21 100435995 KMLMFELPYIWZPP-XFXZXTDPSA-N 262.334 1.653 30 40 CDEB CCC(C)(C)NC(=O)CSc1nc(=O)[nH]c(C)c1C#N 32776416 ZFYVXDXXKUMKPT-UHFFFAOYSA-N 294.380 1.347 30 40 CDEB CC1=CC(=O)/C(=C(/C)Nc2cc(C)n(C)n2)C(=O)O1 101406646 LXPNPGZTTFKISA-FMIVXFBMSA-N 261.281 1.444 30 40 CDEB COc1cccc(/C=N\N2C(=O)CSC2=S)c1 59402193 HTVYSKUCRNOEJT-SDQBBNPISA-N 266.347 1.889 30 40 CDEB CCN(CC#N)S(=O)(=O)c1ccc(Cl)s1 45049815 VAFWMKQPWSFXTG-UHFFFAOYSA-N 264.759 1.936 30 40 CDEB CN(CCC#N)S(=O)(=O)c1ccc(F)c(F)c1 36392166 QPDWLWYBCFHLGS-UHFFFAOYSA-N 260.265 1.499 30 40 CDEB C#CC[C@H](C)OC(=O)[C@H]1[C@@H](C)C[C@]2(C)C[C@@H]1C(=O)O2 100744228 OBVSWDKFQWVQOD-IAGXKZSMSA-N 264.321 1.919 30 40 CDEB C[C@@H]1CN(CC(=O)Nc2cccc(C#N)c2)C[C@@H](C)O1 19846738 PHTSGKODSARIJU-VXGBXAGGSA-N 273.336 1.606 30 40 CDEB C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1cccnc1 8285762 SXVOQJLARMPWQN-SEJMYLSOSA-N 278.381 1.449 30 40 CDEB N#Cc1c(NC(=O)COCC(=O)O)sc2c1CCCC2 17023435 CYYBDGCVYCJNTM-UHFFFAOYSA-N 294.332 1.538 30 40 CDEB COC(=O)/C(=C/Nc1ccc(OC)cc1)[N+](=O)[O-] 18323463 FIUKSIUOZBYCJO-YFHOEESVSA-N 252.226 1.398 30 40 CDEB N#Cc1nc(N)n(CC[S@](=O)c2ccccc2)c1C#N 95990818 YNPBBOPKRZXXCB-HXUWFJFHSA-N 285.332 1.016 30 40 CDEB COc1ccc2nc(C)nc(-n3cnc(C#N)n3)c2c1 95982705 CHQZJCJEDBSAOE-UHFFFAOYSA-N 266.264 1.399 30 40 CDEB CCOC(=O)c1cnc2c(C#N)cccc2c1NCCO 62719780 FSMQSGLBGVBGLV-UHFFFAOYSA-N 285.303 1.687 30 40 CDEB Cn1cc([C@](C)(O)CNc2cccc(F)c2C#N)cn1 96421031 CKUNDPJRDKBHFB-CQSZACIVSA-N 274.299 1.750 30 40 CDEB O=c1[nH]cnc2[nH]c(NN=Cc3cccc([N+](=O)[O-])c3)nc12 16399831 BLHUREMIMFVXLW-UHFFFAOYSA-N 299.250 1.000 30 40 CDEB Oc1cccc(/C=N\N=C/c2cccc(O)c2O)c1O 17122113 LRQXLWBMGFQQHO-DUGOVBPYSA-N 272.260 1.962 30 40 CDEB C=CCN1C(=O)[C@H](CC(=O)O)S/C1=N/c1nccs1 100746775 KNNHITMMQOZDMX-PWARDMBESA-N 297.361 1.735 30 40 CDEB COc1ccccc1/C=C/C(=O)[C@@H]1C(=O)C=C(C)OC1=O 23624431 JASPIELCFDXCEV-MVGZEHJDSA-N 286.283 1.923 30 40 CDEB Cc1nnc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c1C 43532917 ZVKHCSKZPYQAPS-UHFFFAOYSA-N 287.367 1.270 30 40 CDEB CCN(C[C@@H](C)C#N)C(=O)CNC(=O)/C=C/c1ccccc1 57555581 OJSSORAFTIXSOR-HBWSCVEGSA-N 299.374 1.824 30 40 CDEB C=CCNC(=S)NCc1ccc(C(=O)O)cc1 2779029 HJGBBYAWFBFFIK-UHFFFAOYSA-N 250.323 1.535 30 40 CDEB CN(CC(=O)NC1CC1)c1snc(Cl)c1C#N 47405272 OYPRQFSARVCKOI-UHFFFAOYSA-N 270.745 1.383 30 40 CDEB C/N=C1/S/C(=C/C(=O)Nc2ccccc2)C(=O)N1C 4704101 RLJIWNSKUKTDER-UBLABLSGSA-N 275.333 1.700 30 40 CDEB CN(C)C[C@H]1CN(Cc2cccc(C#N)c2)CCO1 70003951 JUAPWDRRJIMWAZ-HNNXBMFYSA-N 259.353 1.321 30 40 CDEB C=CCN(CCC(=O)NC(N)=O)CC1CCCCC1 69860299 RXEQWZGIMPPUMX-UHFFFAOYSA-N 267.373 1.640 30 40 CDEB C=CCOc1ccc(NC(=O)C(=O)NC(C)C)cc1 408707715 CQFJVXHBLMMLCR-UHFFFAOYSA-N 262.309 1.715 30 40 CDEB C#CCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 63663860 LUCYUMJUZWHMDA-JTQLQIEISA-N 252.314 1.135 30 40 CDEB C#C[C@H](C)N1CCC2(CC1)C(=O)NCN2c1ccccc1 31719927 HERWBCNEVKVXJO-AWEZNQCLSA-N 283.375 1.437 30 40 CDEB S=C(N/N=C/c1ccc(Cl)cc1)N1CCOCC1 350993 MNHGSIUSDLWUBY-NTEUORMPSA-N 283.784 1.881 30 40 CDEB NC(=O)COc1ccc(/C=N/c2cccnc2)cc1 1097168 KKVVURKGJLLOII-CAOOACKPSA-N 255.277 1.696 30 40 CDEB C=CCNC(=O)Cc1csc(NC(=O)OC)n1 12880819 KUXGDXRNHRQRBG-UHFFFAOYSA-N 255.299 1.166 30 40 CDEB N#Cc1ccc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)cn1 2298032726 ICUXVMBGQBGTBJ-CHWSQXEVSA-N 268.364 1.874 30 40 CDEB 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283.382 1.021 30 40 CDEB C=CCNC(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]2C1 1888866518 ZIJZZYURQJMPJC-KBPBESRZSA-N 297.362 1.217 30 40 CDEB CSCC[C@H](O)CNC(=O)c1cccc(C#N)c1 1775967539 VSACKMSZMJELGG-LBPRGKRZSA-N 264.350 1.402 30 40 CDEB N#CCCN(C1=CC(=O)C=CC1=O)c1ccccc1 100011642 SMESDIYEFMCACW-UHFFFAOYSA-N 252.273 1.999 30 40 CDEB Cc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)c(C)c1 7613225 JNDRXNMPKILSTA-UHFFFAOYSA-O 274.388 1.388 30 40 CDEB COc1ccc(S(=O)(=O)N[C@@H](C)C#N)c(C)c1 57539702 MKZRKZPHOMUQAY-VIFPVBQESA-N 254.311 1.194 30 40 CDEB C/N=C(\c1cccs1)N1CCN(C(C)=O)CC1 57991394 XQDKMUNYBLWVMM-OUKQBFOZSA-N 251.355 1.289 30 40 CDEB N#CCN(CN1C(=O)CC2(CCCC2)C1=O)C1CC1 58003801 FTTBHTIZXKQWGN-UHFFFAOYSA-N 261.325 1.251 30 40 CDEB C#Cc1cccc(NC(=O)CNC(=O)C2(C#N)CCCC2)c1 58226500 YXGNGEHEGJYEMQ-UHFFFAOYSA-N 295.342 1.807 30 40 CDEB CC/N=C(/NCCOC)N[C@@H]1C[C@@H]1c1cccc(F)c1 84668065 WKGKDOVJHPFBKM-ZIAGYGMSSA-N 279.359 1.883 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCOCC1 10028957 GLFNETCEQSHOIG-LLVKDONJSA-N 260.293 1.184 30 40 CDEB CN1N=C(N)/C(=N/Nc2cccc(Cl)c2Cl)C1=O 6056618 RHZCGZQUTIXJMF-NVNXTCNLSA-N 286.122 1.506 30 40 CDEB Cc1ccccc1C(=O)O/N=C(\N)c1cccnc1 4680130 VRJSVIATRUIVAY-UHFFFAOYSA-N 255.277 1.867 30 40 CDEB CC[C@H](C#N)NC(=O)CCc1ccc(C(=O)OC)cc1 68325912 WLDXYTSRQRZKQB-CYBMUJFWSA-N 274.320 1.824 30 40 CDEB Cc1c([C@H]2NC(=O)c3cccnc3N2)cc(C#N)n1C 72074766 IHMKNLNPYHOIGD-CYBMUJFWSA-N 267.292 1.454 30 40 CDEB C[C@@H](C#N)CNc1nc2ccccn2c(=O)c1[N+](=O)[O-] 72307616 HYSKEAZXCUARQL-QMMMGPOBSA-N 273.252 1.174 30 40 CDEB Cc1nc(C)n(C[C@H]2CN(c3ncccc3C#N)CCO2)n1 72276520 HDYDBGKPOXEQNL-CQSZACIVSA-N 298.350 1.067 30 40 CDEB CS(=O)(=O)C1(C/N=C(/O)[C@H]2CCC(O)=N2)CCCC1 329214816 LSOUMCRGJOEGDW-SECBINFHSA-N 288.369 1.419 30 40 CDEB O=C(NCC#Cc1cccc(F)c1)NCCn1ccnc1 225748613 VBTIWFUNIWJENU-UHFFFAOYSA-N 286.310 1.373 30 40 CDEB C=CCN1C(=O)/C(=C/c2cccc(O)c2)C(=O)NC1=S 230587759 GQHGYUNKFOMOGA-DHZHZOJOSA-N 288.328 1.205 30 40 CDEB COC(=O)c1cccc(-c2nnn(CCCCC#N)n2)c1 95417538 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IPFDTMKTSNFTFD-OAHLLOKOSA-N 257.337 1.576 30 40 CDEB N#Cc1nc(NC(=O)Cc2ccccc2F)[nH]c1C#N 26273063 VJJKNVVBEJTXNB-UHFFFAOYSA-N 269.239 1.473 30 40 CDEB C/C(=N/N=C1\NC(=O)[C@@H](C)S1)c1ccc([N+](=O)[O-])cc1 9189484 DENILIYOMZVVQY-BNUBCSQOSA-N 292.320 1.926 30 40 CDEB Cc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)OCC#N 11836879 RLEIDNSBWYQVCE-UHFFFAOYSA-N 296.348 1.362 30 40 CDEB C[C@@H]1C[C@@H]1CNC(=O)N1CCN(c2cc(C#N)ccn2)CC1 47098467 UJUFOGKXLLMJAS-TZMCWYRMSA-N 299.378 1.441 30 40 CDEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCSCC1 49033623 IQKKBXUFBUOJGG-NSHDSACASA-N 276.361 1.901 30 40 CDEB C#CCNC(=O)CCNc1cc(Cl)ccc1OC 49423243 OGECKHHHTKWOQW-UHFFFAOYSA-N 266.728 1.900 30 40 CDEB C=CCNC(=O)CSc1n[nH]c2nc3ccccc3n12 6503263 AHMREXNBYOQDJZ-UHFFFAOYSA-N 287.348 1.605 30 40 CDEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccncc1 5895886 DNSWTCNCTPYTKD-RVDMUPIBSA-N 275.333 1.784 30 40 CDEB Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1O 4984727 PJTJMBGVLYBKCZ-WLRTZDKTSA-N 280.671 1.693 30 40 CDEB COc1ccc2c(=O)c(/C=N/c3nc[nH]n3)coc2c1 5911271 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CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@]1(C)O[C@H]1CC=C(C)C 169654603 NESRXFGQJARQNM-CQJMVSDSSA-N 296.363 1.378 30 40 CDEB endogenous,world CN/C(S)=N/N=C/c1cc([N+](=O)[O-])cc(OC)c1O 1968703 HTPATDHBCCHMAC-LFYBBSHMSA-N 284.297 1.148 30 40 CDEB CCOc1cc(/C=N/NC(N)=S)ccc1OC 6078332 IGXKRJAUUHOOMU-NTUHNPAUSA-N 253.327 1.261 30 40 CDEB C=CCn1c(=O)n(Cc2ccccc2)c(=O)n1CC=C 5382835 YTRZDTQXHYPBPK-UHFFFAOYSA-N 271.320 1.232 30 40 CDEB O=C(O)[C@H]1CCCCN1/N=C/c1cccc([N+](=O)[O-])c1 17430711 XPZFKZJARYVLNQ-ZMTLZGASSA-N 277.280 1.868 30 40 CDEB CCNC(=O)NC(=O)[C@@H](C)Oc1ccc(C#N)cc1Cl 12778745 AJEOXTTYFYUCGW-MRVPVSSYSA-N 295.726 1.825 30 40 CDEB O=S1(=O)N=C(NN=C2CCCC2)c2ccccc21 34189 SQWCQMJXQWJEIR-UHFFFAOYSA-N 263.322 1.655 30 40 CDEB N#Cc1cccc(C(=O)N2CCC3(CC2)OCCO3)c1 24995527 JLMNNYUZFDAYKG-UHFFFAOYSA-N 272.304 1.537 30 40 CDEB N#CCC[C@H](C#N)Cn1cnc2ccsc2c1=O 25238509 XTLMGAFLMSMNIR-SECBINFHSA-N 258.306 1.902 30 40 CDEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccnc1 4535539 MXKFTCICKCYHRL-ZDUSSCGKSA-N 290.319 1.403 30 40 CDEB O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCN(c2ccccn2)CC1 100950401 RWJDQRPOUUEVIP-VXBITDAKSA-N 286.379 1.832 30 40 CDEB COc1ccc2cc(C(=O)NCC#N)c(C)nc2c1 58197836 XUEDCHWZGDBIOQ-UHFFFAOYSA-N 255.277 1.805 30 40 CDEB CC(=O)Nc1ccc(N/C=C2/C(=O)C=C(C)OC2=O)cc1 102026550 NVOBHDIHRLQWMT-JYRVWZFOSA-N 286.287 1.971 30 40 CDEB CCCNC(=S)N/C=C1\C(=O)Nc2ccccc2C1=O 102947330 KFHCNWLXHACNDU-NTMALXAHSA-N 289.360 1.579 30 40 CDEB O=C(Nc1ccccc1)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 104077705 APMPWZLHBSIXJQ-XRRVDJEJSA-N 298.298 1.957 30 40 CDEB CN(C(=O)c1ccc([S@](C)=O)cc1)C1(C#N)CCC1 49314066 PITQDCPMJWKOKX-LJQANCHMSA-N 276.361 1.942 30 40 CDEB Cc1ccccc1C/N=C(/N)NCCCN1CCOCC1 71847214 SOKGKMLKMYSAGF-UHFFFAOYSA-N 290.411 1.122 30 40 CDEB CC[C@@H](O)CN1CCN(C(=O)c2sccc2C#N)CC1 70006467 JSLLBMCJYFRNDX-GFCCVEGCSA-N 293.392 1.148 30 40 CDEB COc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nnc2C)c1O 36623614 NYPFXCNLWAKHAK-AWNIVKPZSA-N 291.267 1.400 30 40 CDEB CCC(CC)CS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1[N+](=O)[O-] 79037163 WASPWQIBEULWQB-RKDXNWHRSA-N 278.330 1.374 30 40 CDEB C=CCn1nc(C)c(I)c1C(=O)O 72226914 YUQARHIKEQESER-UHFFFAOYSA-N 292.076 1.680 30 40 CDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O 225656798 YCMZQHZMGAQGRY-SDDRHHMPSA-N 283.736 1.559 30 40 CDEB N#Cc1ncn(C[C@@H](O)c2ccc(C(F)(F)F)cc2)n1 95438894 SHQVMESMXMIEDS-SNVBAGLBSA-N 282.225 1.902 30 40 CDEB N#Cc1ccc(O)c(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c1 96450042 LOSPIKAYCXRFBR-BREBYQMCSA-N 258.277 1.770 30 40 CDEB CC[C@@H](/C(=N/O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 96524563 IYACNKSICUFSFC-IUZMTQGWSA-N 286.309 1.596 30 40 CDEB C[C@@]12CC[C@@H]3C[C@]1(C(N)=O)N(/N=C/c1cccnc1)C[C@]32C 245241524 HMZOQEFENQFUCH-GMYDZFETSA-N 298.390 1.782 30 40 CDEB N#C[C@]12COC[C@@H](Cc3ccccc3)N1C(=O)OC2 1772820930 YZLPRPROYPCMHG-TZMCWYRMSA-N 258.277 1.342 30 40 CDEB C=CCNC(=S)NNC(=S)N1CCCCCC1 5495003 MIBZNPZOTLJDGX-UHFFFAOYSA-N 272.443 1.302 30 40 CDEB Oc1ccc(/C=N/N=C2\CCCc3nonc32)c(O)c1 12428546 RDLCQUSJGKFXIH-IXQOFYBQSA-N 272.264 1.640 30 40 CDEB N/C(=N/OCC(=O)N1CCCCCC1)c1ccc(F)cc1 50513263 JWWAQSPLKQFKKR-UHFFFAOYSA-N 293.342 1.865 30 40 CDEB CC(C)C[C@@H](NC(=O)c1cccc(C#N)c1)C(=O)N(C)C 40536305 QFTBLGZJQCUHPM-CQSZACIVSA-N 287.363 1.791 30 40 CDEB O=C(ON1C(=O)c2ccccc2C1=O)c1ccco1 89149 WMXZGHUSXJBNNS-UHFFFAOYSA-N 257.201 1.648 30 40 CDEB C#CCNC(=O)N1CCC[C@H](CNC(=O)C(C)(C)C)C1 79036884 VYVXHSFVBWBJGF-GFCCVEGCSA-N 279.384 1.204 30 40 CDEB CSc1nsc(NC(=O)c2cc(C#N)c[nH]2)n1 79055587 OMLRZHFEVGVTHL-UHFFFAOYSA-N 265.323 1.712 30 40 CDEB C#CCOc1ccc(C(=S)N2CCOCC2)cc1OC 6229920 UQRIDBFKBBQXQP-UHFFFAOYSA-N 291.372 1.715 30 40 CDEB N#C[C@@H]1CSCCN1C[C@H](O)COc1ccccc1 108165458 XOEHRZZSZCGFHA-OLZOCXBDSA-N 278.377 1.367 30 40 CDEB C=CCNC(=O)COC(=O)COc1ccc(Cl)c(C)c1 8276823 PRGHHLSVDJSTJC-UHFFFAOYSA-N 297.738 1.873 30 40 CDEB CCCN(CC(=O)OC)S(=O)(=O)c1cccc(C#N)c1 45813538 ZPSKSIISYUVRJR-UHFFFAOYSA-N 296.348 1.132 30 40 CDEB C#CCN/C(=N/C[C@@H]1CCCO1)NCc1ccccc1 72722297 XOUJBLHRXZRCGQ-HNNXBMFYSA-N 271.364 1.534 30 40 CDEB C=CCn1nnc(NC(=O)COc2ccc(C)cc2)n1 10148936 JSXYBWKIWYNBGN-UHFFFAOYSA-N 273.296 1.185 30 40 CDEB COCCNC(=O)CCNc1cc(C#N)c2ccccc2n1 95398909 FTZDSOVNJNQQPN-UHFFFAOYSA-N 298.346 1.671 30 40 CDEB N#Cc1cccnc1N1CCN(C(=O)C2CCCC2)CC1 49706657 LEBSGNXDADGHMK-UHFFFAOYSA-N 284.363 1.792 30 40 CDEB CC1=C(C(=O)N(C)C)[C@H](c2ccc(C#N)cc2)NC(=O)N1 6378316 BSRBDTGJVBPQCX-ZDUSSCGKSA-N 284.319 1.274 30 40 CDEB C#CCNC(=O)CSCc1cc(F)ccc1OC 96403354 XTTQIGGLPMYFDV-UHFFFAOYSA-N 267.325 1.817 30 40 CDEB CCCCC(=O)NC1(C#N)CCC2(CC1)OCCO2 69948181 ZAEJVBHHPGBKIL-UHFFFAOYSA-N 266.341 1.872 30 40 CDEB CCOCc1cc(/C(O)=N/S(C)(=O)=O)ccc1OC 89987033 DSPAVRCIUVTEBG-UHFFFAOYSA-N 287.337 1.496 30 40 CDEB CC(=O)Oc1ccc(/C=N\N2C(=O)CSC2=S)cc1 409338870 PWFPBGPCQUOZIA-MLPAPPSSSA-N 294.357 1.806 30 40 CDEB N#Cc1ncn(CCCCCn2cccn2)c1C#N 126391271 AUESSXIIINRVLW-UHFFFAOYSA-N 254.297 1.693 30 40 CDEB C=CCNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 72242285 GJPZZVFFIZADHT-GXTWGEPZSA-N 276.311 1.647 30 40 CDEB Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 218245622 YIQGUVSTHMTJAK-JHJVBQTASA-N 263.318 1.214 30 40 CDEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC1CC1 217436633 TUFFNLGDRBAKDA-UHFFFAOYSA-N 296.348 1.423 30 40 CDEB CCOC(=O)[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218007967 CMFZPBWFDROWEW-OBJOEFQTSA-N 293.344 1.270 30 40 CDEB C[C@@H]1CN(C)CCN1c1ccc(Cl)c(C#N)n1 96453676 WFXUVOFLDFVDPM-SECBINFHSA-N 250.733 1.747 30 40 CDEB C=CCN1CC[C@@H]2OCCC[C@@]2(COCC(=O)N(C)C)C1 96065044 YNIWLIHBTRUNIP-HOCLYGCPSA-N 296.411 1.148 30 40 CDEB C[C@H]1C[C@@H](NC(=O)C(C)(C)C#N)C(=O)N1c1ccccc1 96425977 PGUCLIWECUUMSB-WCQYABFASA-N 285.347 1.846 30 40 CDEB Cn1cc([C@@](C)(O)CNc2cccc(F)c2C#N)cn1 96421032 CKUNDPJRDKBHFB-AWEZNQCLSA-N 274.299 1.750 30 40 CDEB CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 254812969 JKEFVYOUOGWBIH-TXFQPVFDSA-N 299.330 1.487 30 40 CDEB CC(C)=NN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 575420013 DCSZYGHXAMGAPH-AWEZNQCLSA-N 295.408 1.654 30 40 CDEB N#Cc1ccc(S(=O)(=O)N2CC(C(F)F)C2)cc1 585391745 RPOGZKOHWWVHES-UHFFFAOYSA-N 272.276 1.444 30 40 CDEB Cc1ccc(S(=O)(=O)N/N=C2/CO[C@@H](C)C2)cc1 17127254 CANHQCIKIYJZOR-GYXQTMOZSA-N 268.338 1.438 30 40 CDEB NC(=S)N/N=C/c1ccccc1Br 6132875 IWCKHKPTELYTJL-VZUCSPMQSA-N 258.144 1.616 30 40 CDEB Cc1cc(/C(N)=N/OC(=O)c2ccc(Cl)nc2)no1 4280895 YVMOGHOBOVNWPJ-UHFFFAOYSA-N 280.671 1.509 30 40 CDEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccncc1 6314615 ILNYQCQMIQJTPX-NSHDSACASA-N 287.344 1.993 30 40 CDEB CC(C)=C/C(O)=N/S(=O)(=O)c1ccc(N)cc1 2093 XRVJPLDTMUSSDE-UHFFFAOYSA-N 254.311 1.880 30 40 CDEB in-man C/N=c1/scc(C)n1/N=C/c1ccc(O)c(O)c1O 102609557 HXZOSAQONOPWMH-AQIAURAPSA-N 279.321 1.388 30 40 CDEB CCOC(=O)c1sc2ncn(CC#N)c(=O)c2c1C 1965322 FQYPDQDVRFIROT-UHFFFAOYSA-N 277.305 1.467 30 40 CDEB CNC1=C(C(C)=O)[C@H](c2ccccc2Cl)N(C)C1=O 1413149 MEUNYMUXESFEIO-ZDUSSCGKSA-N 278.739 1.916 30 40 CDEB N#CCCN(CCC#N)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12565968 UMUQMOKTBRKBOD-STQMWFEESA-N 286.335 1.024 30 40 CDEB N=C(N)N/N=C(\c1ccccc1)c1ccc(O)cc1O 4758920 RUPHXHIMLGNAQP-GHRIWEEISA-N 270.292 1.333 30 40 CDEB in-vitro COc1ccccc1/C=N/N1C(=O)CSC1=S 1711079 OSWCCGLOPVEGPF-WUXMJOGZSA-N 266.347 1.889 30 40 CDEB Cc1cccc(NC(=O)[C@H]2CCCN(CCC#N)C2)n1 58333254 CLECLMAMTBOVMP-ZDUSSCGKSA-N 272.352 1.954 30 40 CDEB C[C@]12CN(/N=C/c3cccnc3)[C@]3(C(N)=O)C[C@@H]1CC[C@]23C 100920496 HMZOQEFENQFUCH-SWNVQQOCSA-N 298.390 1.782 30 40 CDEB COC1=C(OC)C(=O)C2=C(C1=O)[C@@H]1C=C(C)[C@H]2CC1 101047626 NOSPCDMMZMGGNT-DTWKUNHWSA-N 260.289 1.925 30 40 CDEB Cc1ccc(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1C 12972551 NJHUXUHULFIQJE-BQYQJAHWSA-N 298.342 1.597 30 40 CDEB C/C(=N\Nc1[nH]c(=O)nnc1C)c1ccccc1[N+](=O)[O-] 3947149 RYDROGRIWOSNSL-VGOFMYFVSA-N 288.267 1.218 30 40 CDEB CN(C)/C=C\c1nccc2c1cnc1c(C#N)cnn12 49772145 VSEHXOIVAKSMIV-XQRVVYSFSA-N 264.292 1.681 30 40 CDEB Cc1sc2ncnc(-n3cnc(C#N)n3)c2c1C 14272082 ROUSUDGOPCFWFC-UHFFFAOYSA-N 256.294 1.761 30 40 CDEB N#Cc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1 6887214 WLIXYQOYKBMRRG-UHFFFAOYSA-N 254.245 1.926 30 40 CDEB N#Cc1c(F)cccc1N1CCO[C@H](Cn2cccn2)C1 69385087 PPBYUPLKORLDJQ-LBPRGKRZSA-N 286.310 1.799 30 40 CDEB C#C[C@@H](C)OC(=O)c1ccc(N2CCNC2=O)cc1 71921495 RAJWJYYHTGAUKC-SNVBAGLBSA-N 258.277 1.395 30 40 CDEB CN(C)C[C@@H]1CN(Cc2ccc(C#N)cc2)CCO1 69817409 DATLRIAIZYAURJ-OAHLLOKOSA-N 259.353 1.321 30 40 CDEB C=C[C@H](C)NC(=O)NCC1(C(=O)OC)CCCCC1 97086361 NQBXZTYCZIPRAN-NSHDSACASA-N 268.357 1.984 30 40 CDEB N#Cc1ncn(Cc2nc(-c3ccsc3)no2)c1C#N 97050324 WAWOKUKNMWFTRR-UHFFFAOYSA-N 282.288 1.786 30 40 CDEB C#CCOc1ccc(NC(=O)N[C@H](C)Cn2cncn2)cc1 72281316 DSNNHUZZIDSNHO-GFCCVEGCSA-N 299.334 1.500 30 40 CDEB COc1cc(OC)c(/C=N/NC(N)=S)cc1Cl 33770214 PJXOAWDODCOJKP-WLRTZDKTSA-N 273.745 1.524 30 40 CDEB CN(C)[C@H]1C=C(c2ccccc2)OS(=O)(=O)C1 31768679 NBTQMOIUYUHZKF-NSHDSACASA-N 253.323 1.318 30 40 CDEB Cc1cc(=O)oc2cc(OCCn3cnc(C#N)n3)ccc12 77490970 CCBLRENBZVDFJO-UHFFFAOYSA-N 296.286 1.644 30 40 CDEB CCO[C@@H]1C[C@@H](/N=C(/O)N2CC(F)C2)C12CCOCC2 329977234 FYRHACZKKHXRME-VXGBXAGGSA-N 286.347 1.528 30 40 CDEB C=CC[C@@H](CC)NC(=O)NCC1(N2CCOCC2)CC1 252498848 RNMDAMKIIGXAAT-CYBMUJFWSA-N 281.400 1.505 30 40 CDEB N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCCC1 256046637 HFDWWUWABLFBGS-UHFFFAOYSA-N 284.279 1.647 30 40 CDEB C=C(Cl)CN1CCCC[C@@H]1CN1CCOCC1 96441662 DSAPXDBCLUPSRE-CYBMUJFWSA-N 258.793 1.926 30 40 CDEB CC(=O)/N=C1\C=C(NC(C)=O)C(=O)c2ccccc21 16970783 IPDPPISLQQOKEV-NTCAYCPXSA-N 256.261 1.239 30 40 CDEB N#Cc1cccc(C(=O)N2CCCN([C@H]3CCOC3)CC2)c1 1565522109 QSUCCHCMDVBKFT-INIZCTEOSA-N 299.374 1.495 30 40 CDEB N#Cc1ccnc(N2CCN(C(=O)c3ccsc3)CC2)c1 31079393 HJVUJEFHJKLHCU-UHFFFAOYSA-N 298.371 1.977 30 40 CDEB COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1O 116478 PUAJGVPTOQLKBX-GIJQJNRQSA-N 297.314 1.933 30 40 CDEB N#Cc1ncn(CC(=O)N2CCC[C@H]3CCCC[C@@H]32)n1 21914854 VRZKIKHRFCGXJX-NEPJUHHUSA-N 273.340 1.331 30 40 CDEB CN(C)[C@@H](CN/C(N)=N/C[C@@H]1CCCO1)c1cccs1 58159543 RFFOLGYTPFHSQQ-RYUDHWBXSA-N 296.440 1.434 30 40 CDEB COC(=O)c1ccc(C(=O)N(CCC#N)CCC#N)cc1 58298130 IFAGZGVTFUYCBH-UHFFFAOYSA-N 285.303 1.743 30 40 CDEB Cc1nnc(C)n1/N=C/c1ccc(N(C)CCO)cc1 3337186 CWSCNOXDZJXGMA-XNTDXEJSSA-N 273.340 1.206 30 40 CDEB COc1ccc(Cl)cc1/C(O)=N/S(C)(=O)=O 48479216 MLBMXPFBJZAXGL-UHFFFAOYSA-N 263.702 1.613 30 40 CDEB CN/C(S)=C(\C(C)=O)[n+]1ccc2ccccc2c1 19890696 CETCIPLYLBZOOT-UHFFFAOYSA-O 259.354 1.992 30 40 CDEB C#CCNC(=O)NCc1ccc(F)c(CN(C)C)c1 96406890 XBZLGJFVHILIPY-UHFFFAOYSA-N 263.316 1.320 30 40 CDEB CC(C)CN(CC(=O)NCC#N)CC(F)(F)F 71900555 RATNHABLXKBTSH-UHFFFAOYSA-N 251.252 1.146 30 40 CDEB C/N=C(/NCc1cc(Cl)cn1C)NCC(C)(C)N(C)C 97021955 KZXNLRNYVHITMH-UHFFFAOYSA-N 299.850 1.684 30 40 CDEB Cc1c(CN2CCCC3(C2)OCCO3)cc(C#N)n1C 97139058 GGMOEMWADAOTDE-UHFFFAOYSA-N 275.352 1.544 30 40 CDEB C#CCN(CC1CC1)c1ccc2nnc(C(F)(F)F)n2n1 89261605 IRKDCHOJJFUCMH-UHFFFAOYSA-N 295.268 1.993 30 40 CDEB CN(CCOC(C)(C)C)S(=O)(=O)c1ccc(C#N)cc1 50957169 NYECADWHEXZLNG-UHFFFAOYSA-N 296.392 1.994 30 40 CDEB C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1ccccn1 96060505 RJVBSONVOQBDSH-OAHLLOKOSA-N 299.378 1.512 30 40 CDEB C=CCn1c(SCCO)nc2ccccc2c1=O 5377538 TZWOBPWXGGOZQC-UHFFFAOYSA-N 262.334 1.667 30 40 CDEB N#Cc1c(Cn2cc([N+](=O)[O-])ccc2=O)cn2ccccc12 14901923 CNAUGKUCMCGPTR-UHFFFAOYSA-N 294.270 1.929 30 40 CDEB COC(=O)CSc1nc(O)c(C#N)c(-c2ccco2)n1 31773932 VCUWLIIZFDHSFH-UHFFFAOYSA-N 291.288 1.579 30 40 CDEB N#Cc1cccc(NC(=O)CCCCCNC(N)=O)c1 32747806 ONSNTVJPRYHTPE-UHFFFAOYSA-N 274.324 1.725 30 40 CDEB N#CCC[C@@H](C#N)Cn1cnc2ccsc2c1=O 25238505 XTLMGAFLMSMNIR-VIFPVBQESA-N 258.306 1.902 30 40 CDEB CCO[C@@H]1N(C)C(=O)C(C#N)=NN1c1ccc(C)cc1 1408833 RCXOQAZDVPGQII-CQSZACIVSA-N 272.308 1.473 30 40 CDEB N#Cc1cccnc1NC[C@H]1CN2CCCC[C@H]2CO1 108326417 WDURPBQFPQRPBG-KBPBESRZSA-N 272.352 1.618 30 40 CDEB CNC(=S)N/N=C/c1c(F)c(F)c(F)c(F)c1F 3266735 NGXALVHMQKXZPX-APQPDGGLSA-N 283.225 1.810 30 40 CDEB N#Cc1ccc(NCCNC(=O)c2cccnc2S)nc1 29800266 IJRMTXZNVLOYRM-UHFFFAOYSA-N 299.359 1.479 30 40 CDEB C[C@@H](Oc1cccc(C#N)c1)C(=O)NC(=O)NC(C)(C)C 12780969 IOMOOIRPSGENQI-SNVBAGLBSA-N 289.335 1.950 30 40 CDEB O=S(=O)(N/N=C/c1cccc(O)c1)c1ccccc1 3575029 JUVQUORYWLFFPT-GXDHUFHOSA-N 276.317 1.705 30 40 CDEB C[C@H](N)[C@H]1CCCCN1S(=O)(=O)c1cccc(C#N)c1 63194120 WTAKGBNSJRYYQL-SMDDNHRTSA-N 293.392 1.449 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)CN1CC[C@]2(CCOC2)C1 84765674 GVWLRWIQGHGGOX-HIFRSBDPSA-N 279.384 1.107 30 40 CDEB N#Cc1ccc(OCC(=O)OCC(=O)c2ccc[nH]2)cc1 6625695 MVSMXUPUCZXYQQ-UHFFFAOYSA-N 284.271 1.691 30 40 CDEB Cn1c(CN2CCOCC2)c(C#N)c2ccccc21 19881272 DXCUIWONFGQEOF-UHFFFAOYSA-N 255.321 1.882 30 40 CDEB C=CCNC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1 6859816 SCCHJHKTLLDGTJ-UHFFFAOYSA-N 288.756 1.164 30 40 CDEB CCC[C@H](C#N)NC(=O)CN(C)c1ccc(C#N)cn1 69529471 NHUROUFYPODCJN-GFCCVEGCSA-N 271.324 1.198 30 40 CDEB CCOC(=O)[C@@H](NCc1cc(C#N)n(C)c1C)C(C)C 97117348 FYZIVVYUMDWRJJ-AWEZNQCLSA-N 277.368 1.883 30 40 CDEB C#CCN(Cc1ccccc1Cl)C(=O)[C@@H]1COCCO1 95956321 QANSNTBNYOKMOG-AWEZNQCLSA-N 293.750 1.717 30 40 CDEB C=CCN(CCO)S(=O)(=O)c1cccc(F)c1C 89540446 CEVHJKKGCDPDGK-UHFFFAOYSA-N 273.329 1.303 30 40 CDEB N#Cc1c(F)cccc1OCC(=O)NC[C@@H]1CCCO1 89768090 IPBDCHPEXBJVCV-JTQLQIEISA-N 278.283 1.371 30 40 CDEB N#Cc1cc(Br)cnc1N1CCCNCC1 261591462 VKQLNFLRLNMCCK-UHFFFAOYSA-N 281.157 1.515 30 40 CDEB CC/N=C(/NCC)NCc1nncn1-c1ccccc1 97199638 SKRPPSNTHLGUJF-UHFFFAOYSA-N 272.356 1.342 30 40 CDEB Cc1cc(F)ccc1/C(O)=N/S(=O)(=O)N1CCCC1 96483089 VDVCEJMOYJZFSO-UHFFFAOYSA-N 286.328 1.779 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)C#N 242437327 BZERMNYEBIPVMC-HBNTYKKESA-N 270.741 1.071 30 40 CDEB CCOC(=O)[C@@H]1C[C@@H](C)[C@](C#N)(S(=O)(=O)CC)C1 242463748 DIVQBPDQSUGLSF-FOGDFJRCSA-N 273.354 1.293 30 40 CDEB C=CCNC(=O)c1[nH]c(CC)c(C(=O)OC)c1C 14158228 FGTHOSKNPFWMCP-UHFFFAOYSA-N 250.298 1.588 30 40 CDEB N#Cc1ccc(Sc2nc(N)cc(=O)[nH]2)c([N+](=O)[O-])c1 16384403 ZNNUBEDYNHSSSY-UHFFFAOYSA-N 289.276 1.283 30 40 CDEB COc1ccc(/C=C/C(C)=N/NC(N)=S)cc1OC 16940771 OFEYIKOYDNFBGI-YUQKSTFXSA-N 279.365 1.926 30 40 CDEB CC[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCO1 27576974 RLUMCJUNGXKEIJ-GFCCVEGCSA-N 280.349 1.358 30 40 CDEB Cc1cc(=O)n(CC(=O)Nc2ccccc2C#N)cn1 36703775 DKSDDAPKNMMYFF-UHFFFAOYSA-N 268.276 1.062 30 40 CDEB CCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O 19809975 MAMBWRDKCVFXDH-UHFFFAOYSA-N 275.352 1.740 30 40 CDEB Cc1nccn1CC1CN(c2cccc(C#N)n2)C1 2298179363 SXYQLQGGMWASHF-UHFFFAOYSA-N 253.309 1.595 30 40 CDEB O=C(O)C1=C[C@H](c2ccccc2)C2=C(CCC2=O)N1 100483497 CGACRRCXOUJSOH-SNVBAGLBSA-N 255.273 1.959 30 40 CDEB NC(N)=N/N=C/c1cccc(OCc2ccccc2)c1 31648115 OYMSXHFUKGKODW-VCHYOVAHSA-N 268.320 1.873 30 40 CDEB CO[C@H]1CC[C@@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N 1768264 RDPXBOVKKSDRCJ-QWRGUYRKSA-N 256.265 1.068 30 40 CDEB C=CC[C@]1([C@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O 3876069 NZXKDOXHBHYTKP-YGRLFVJLSA-N 262.309 1.307 30 40 CDEB fda COc1ccc(-n2ccn(CC#N)c(=O)c2=O)cc1Cl 4569935 IEAOBZUGCDPYIB-UHFFFAOYSA-N 291.694 1.185 30 40 CDEB CC(C)OCCCC(=O)N[C@@]1(C#N)CCSC1 97085785 UACFCVDFYBUQHX-GFCCVEGCSA-N 256.371 1.707 30 40 CDEB CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ncc[nH]2)cc1 48314624 IXQYJDRRBBXBCP-BQYQJAHWSA-N 299.330 1.773 30 40 CDEB N#Cc1cccc(C(=O)N2CCN(C(=O)C3CC3)CC2)c1 12932879 HZRNHXNNHWPSHK-UHFFFAOYSA-N 283.331 1.253 30 40 CDEB C#CCN1CCC(C(=O)Nc2nc(C)cs2)CC1 48610575 HVZGZJHJZPGVOQ-UHFFFAOYSA-N 263.366 1.735 30 40 CDEB C#CCOc1ccccc1OC(=O)c1ccc(C)[nH]c1=O 96404690 ILTFBSWRESGGRH-UHFFFAOYSA-N 283.283 1.915 30 40 CDEB Cc1occc1-c1nnc(SCC#CCO)o1 8715427 KQOQOPYEPDOANJ-UHFFFAOYSA-N 250.279 1.726 30 40 CDEB CC(C)/C(N)=N\OCC(=O)N[C@H]1CCCC[C@@H]1C 95941859 DYIUTIRLRWCUGF-QWRGUYRKSA-N 255.362 1.626 30 40 CDEB CC[C@H](C)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O 191074728 MTNPBVNWAXFMTP-SWLSCSKDSA-N 299.374 1.821 30 40 CDEB C=C(Br)CNC(=O)c1ccc2nccn2c1 84544142 JVESTNDPWPFKSB-UHFFFAOYSA-N 280.125 1.973 30 40 CDEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc[nH]1 226661537 IDVPYOMTLIJLIY-AAWLBKLGSA-N 281.315 1.402 30 40 CDEB Cc1cccc(NC(=O)CN(C)c2nccnc2C#N)n1 95429748 WWARWAUIWUFEJM-UHFFFAOYSA-N 282.307 1.127 30 40 CDEB N#Cc1cc[nH]c(=NCCCNc2ccccn2)c1 330032088 IAPXRQQECOZPKM-UHFFFAOYSA-N 253.309 1.684 30 40 CDEB CCN(CCC#N)S(=O)(=O)c1cnn(C(C)C)c1 96427913 XMUMDNJSZWQYNN-UHFFFAOYSA-N 270.358 1.388 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C(=O)O 252513933 AXVCHVIFJCQFKV-LOWVWBTDSA-N 297.307 1.321 30 40 CDEB C=CCOC(=O)[C@H](C)OC(C)O[C@H](C)C(=O)OCC=C 17005096 ABBUMVYKBPWITF-FOSCPWQOSA-N 286.324 1.601 30 40 CDEB CC(C)N1C(=O)C(=O)N(Cc2cccc(C#N)c2)C1=O 10601754 SKVKAESGHFVYQQ-UHFFFAOYSA-N 271.276 1.257 30 40 CDEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(F)(F)F)C1=O 32777298 YLKZYJDIVBVVAU-GFCCVEGCSA-N 297.236 1.888 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc(O)c(OCC)c2)C1=O 564246 KUOKNABADLXQTI-DHZHZOJOSA-N 288.303 1.870 30 40 CDEB CN(C)C(=O)CSc1nnc(-c2ccc(C#N)cc2)o1 1378657 MLQKRCIIPQDXBN-UHFFFAOYSA-N 288.332 1.789 30 40 CDEB O=c1o[nH][n+](-c2ccccc2)c1/C=N/Nc1ccccc1 6581167 PUKQTUICCYNLMS-UHFFFAOYSA-O 281.295 1.691 30 40 CDEB COc1ccc(CN/C(N)=N/C[C@@H]2CCCO2)cc1 58157808 IBLXSDLNLGVZBU-ZDUSSCGKSA-N 263.341 1.279 30 40 CDEB C#CCOc1ccc(C(=O)N2CCC[C@@H]2CO)cc1 95443622 VVDORRIVLFVJTJ-CYBMUJFWSA-N 259.305 1.296 30 40 CDEB N#Cc1c(-c2ccc(O)c(O)c2)nc2n(c1=O)CCS2 10382082 WPSKRYDAQNKMJV-UHFFFAOYSA-N 287.300 1.299 30 40 CDEB C=CCn1c(=O)[nH]c2sc3c(c2c1=O)CCCC3 5382833 CSSSWWGJIHCKOS-UHFFFAOYSA-N 262.334 1.816 30 40 CDEB N#CC1(C#N)C(C(=O)OCc2ccccc2)C1(C#N)C#N 4776677 PUWFKIYWADLSDB-UHFFFAOYSA-N 276.255 1.427 30 40 CDEB C#CCNc1ccc(Cl)c(CS(C)(=O)=O)c1 95964629 ADZOAHGZZSHMAA-UHFFFAOYSA-N 257.742 1.930 30 40 CDEB CCS(=O)(=O)NCCNc1c(F)cc(C#N)cc1F 69414509 GMQOALFECIGXSN-UHFFFAOYSA-N 289.307 1.188 30 40 CDEB CC(C)Cn1cnc(S(=O)(=O)/N=C(\O)c2ccco2)c1 97083177 QAVNCUVNGLTJEO-UHFFFAOYSA-N 297.336 1.826 30 40 CDEB C[C@@H](CC#N)N1CCN(C[C@@H](O)c2ccccc2)CC1 69846861 CBYZNGGWVSGESJ-GOEBONIOSA-N 273.380 1.640 30 40 CDEB Cn1cc(C(=O)/C=C/c2ccc3c(c2)nnn3C)cn1 72292664 QKDJQBSQNBLOFS-GQCTYLIASA-N 267.292 1.598 30 40 CDEB Cc1nn(Cc2nc(-c3ccoc3)no2)c(N)c1C#N 89520864 PVLUGJAWJUOWCP-UHFFFAOYSA-N 270.252 1.337 30 40 CDEB COc1cccc(N2CCN(c3ccc(C#N)nn3)CC2)c1 301822738 CBLGQFXWEOHWNE-UHFFFAOYSA-N 295.346 1.683 30 40 CDEB COC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccccc1 218009393 CSBSUHXWVGSPTO-AVGNSLFASA-N 265.334 1.353 30 40 CDEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O 218421263 YCMZQHZMGAQGRY-UTUOFQBUSA-N 283.736 1.559 30 40 CDEB CCNC(=NC[C@H]1CCN(C(=O)OC(C)(C)C)C1)NCC 195559266 ITYNVSTYTLTJHE-GFCCVEGCSA-N 298.431 1.818 30 40 CDEB Cc1cc(C#N)ccc1S(=O)(=O)NC(=O)c1ccoc1 195577082 RVDQGDWEZCCRAP-UHFFFAOYSA-N 290.300 1.578 30 40 CDEB N#Cc1cccc(Cl)c1NC1CCN(CC(N)=O)CC1 96429114 XSTIZURTKAEBJA-UHFFFAOYSA-N 292.770 1.573 30 40 CDEB COc1ccccc1/C=N\Nc1cn[nH]c(=O)c1Cl 95663285 GCPRUEPCLFXJOD-NSIKDUERSA-N 278.699 1.878 30 40 CDEB C=C[C@]1(N)C[C@@]1(C(=O)OCC)C(=O)OC(C)(C)C 96662703 MSOSARRMGWPUFP-QWHCGFSZSA-N 255.314 1.165 30 40 CDEB CCOCCCN/C(N)=N/CCNC(=O)CC1CCCC1 69927209 XKGRNHKOLGVRLX-UHFFFAOYSA-N 298.431 1.014 30 40 CDEB C#CCNC(=O)CNC(=O)[C@@H](C)CCc1ccccc1F 79831552 QKPSORCEFZYYSE-LBPRGKRZSA-N 290.338 1.260 30 40 CDEB COC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H](CC#N)C1 1542984492 YYPSUVOPYPVQHB-GMZHKTEUSA-N 268.313 1.747 30 40 CDEB C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)[C@]2(C)O 14682303 IRPFOXRBPHCCTG-JIMHZFRISA-N 280.320 1.341 30 40 CDEB biogenic,in-vitro C#Cc1cccc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)c1 32936669 QLQFLFKRYYIQIT-ZDUSSCGKSA-N 292.360 1.030 30 40 CDEB C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 40480132 FGVMMDMSLFNCPP-NSHDSACASA-N 298.346 1.171 30 40 CDEB COCCCNC(=O)[C@@H](C#N)C(=O)c1cc(C)cc(C)c1 103502808 LLPPJFDUZKJMAG-AWEZNQCLSA-N 288.347 1.779 30 40 CDEB COC(=O)[C@H](C)N1CCN([C@@H](C#N)c2ccccc2)CC1 78968938 JBHNTTXGARXWRJ-ZFWWWQNUSA-N 287.363 1.430 30 40 CDEB COC(=O)c1sc(NC(=O)[C@@H]2CCCO2)c(C#N)c1C 2742725 OIZHXSPVVOJREK-VIFPVBQESA-N 294.332 1.832 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CN1[C@@H](C)COC[C@H]1C 106931418 UAUFWSSPWMOKEW-MBNYWOFBSA-N 267.373 1.150 30 40 CDEB CC(C)N1CCN(c2nc3ccccn3c2C#N)CC1=O 96007534 CJILPCSFUVYVRL-UHFFFAOYSA-N 283.335 1.263 30 40 CDEB Cn1cc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cn1 44894839 TWYXXNBJFIDJKN-GORDUTHDSA-N 268.276 1.486 30 40 CDEB C[C@]1(C2CC2)NC(=O)N(Cc2ccc(C#N)cc2F)C1=O 10927381 ATLMATDTIDMSRF-OAHLLOKOSA-N 287.294 1.918 30 40 CDEB COCCN(Cc1cccc(C#N)c1)Cc1nc(C)no1 48249747 SVRPHKPCVQNSCW-UHFFFAOYSA-N 286.335 1.898 30 40 CDEB CN(C[C@@H]1CCCCO1)S(=O)(=O)c1ccccc1C#N 48801490 CTGCXXJLEJTPPO-ZDUSSCGKSA-N 294.376 1.748 30 40 CDEB CCN(CC)CCNC(=O)CNc1ccc(C#N)cc1 49137168 SIPRRFLSMKYJSJ-UHFFFAOYSA-N 274.368 1.428 30 40 CDEB C=CCNC(=S)N/N=C\c1ccc(O)c(OCC)c1 19792987 PHBBURCWKWJNRW-DHDCSXOGSA-N 279.365 1.775 30 40 CDEB COCCCn1c(SCCCC#N)n[nH]c1=O 68898665 UQHGHBJZNRZPAH-UHFFFAOYSA-N 256.331 1.004 30 40 CDEB COC[C@H](O)CNc1ccc(C#N)c(C(F)(F)F)c1 71273449 XXWFLYDONSSYEC-SNVBAGLBSA-N 274.242 1.996 30 40 CDEB CCN/C(=N/C)NC[C@@H](C)Oc1ccccc1OC 97011442 REVGJTIZXFISIO-LLVKDONJSA-N 265.357 1.647 30 40 CDEB CCCC(=O)N1CCC(OC(=O)c2c[nH]c(C#N)c2)CC1 97049019 HTRCRVDYQZQWKX-UHFFFAOYSA-N 289.335 1.834 30 40 CDEB C=CCN1CCCN(C(=O)Cn2nc(C)cc2C)CC1 72252408 PPADDCGNHJYJLR-UHFFFAOYSA-N 276.384 1.220 30 40 CDEB C[C@H](C#N)N1CCN(CC(=O)N(C)C2CCCCC2)CC1 195559603 YTGRLBJYGPJQMZ-CQSZACIVSA-N 292.427 1.307 30 40 CDEB C=CCC[C@H](C)N[C@H]1CCN(c2cnn(C)c2)C1=O 195561737 GMZXFUCCILMABE-AAEUAGOBSA-N 262.357 1.470 30 40 CDEB C#CCO[C@@H](C(=O)OC)c1ccc(OC)c(OC)c1 96511265 OGYLEKVZHIESAB-CYBMUJFWSA-N 264.277 1.568 30 40 CDEB C[C@@H](C(=O)N1CCOC[C@H]1C#N)c1cccs1 98016467 MDHVCAQNLWTWAY-NXEZZACHSA-N 250.323 1.603 30 40 CDEB CC#CCn1c(=O)n(C)c(=O)c2c(Cl)cccc21 888107171 VAPRTDXPWMNOLW-UHFFFAOYSA-N 262.696 1.377 30 40 CDEB CCOC(=O)c1cc(C=O)sc1/N=C/N(C)C 5447045 PDMIEUZTSIXIQK-KPKJPENVSA-N 254.311 1.959 30 40 CDEB N#Cc1ccc(N2C[C@H]3CCCC[C@@]3(CO)C2)cn1 1888843688 SQHVFVXZXXKQKG-DOMZBBRYSA-N 257.337 1.942 30 40 CDEB CC(C)n1cc(C#N)c(=O)n(Cc2ccccc2)c1=O 161382 CGYSBPLTCJYBOI-UHFFFAOYSA-N 269.304 1.511 30 40 CDEB C#CCN1CCN(Cc2ccc3c(c2)OCO3)CC1 22035996 YCBCFXZNMNLQDY-UHFFFAOYSA-N 258.321 1.166 30 40 CDEB CCN(CC#N)S(=O)(=O)c1ccc(OC)cc1 44411964 QWHPZEJCGOAAQX-UHFFFAOYSA-N 254.311 1.229 30 40 CDEB N#Cc1ccc(C(F)(F)F)nc1SCC(N)=O 12543973 FUKYUDVFAVZJGF-UHFFFAOYSA-N 261.228 1.549 30 40 CDEB CCCCCCCOS(=O)(=O)[C@H]1CCS(=O)(=O)C1 100839100 LICWAQAOGCTQGE-NSHDSACASA-N 298.426 1.490 30 40 CDEB C#CCN(CC=C)C(=O)c1cc(Cn2nc(C)cc2C)[nH]n1 12317693 NHLMLSSLCIJZSH-UHFFFAOYSA-N 297.362 1.533 30 40 CDEB Cc1cc(=O)n(Cc2ccc(F)cc2)c(/N=C/N(C)C)n1 13138533 NXSWNEHCSQVHHW-LICLKQGHSA-N 288.326 1.961 30 40 CDEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1 6736641 CHPGGJUXBNVLKU-AWEZNQCLSA-N 297.318 1.704 30 40 CDEB C=CCN(CC=C)C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 96953684 UIPUZFDSROSVCX-RISCZKNCSA-N 280.393 1.641 30 40 CDEB C[C@H]1CCC[C@]1(C#N)NC(=O)c1cnc2c(c1)ncn2C 97080680 JTKQKMKOLMFUJG-ZUZCIYMTSA-N 283.335 1.780 30 40 CDEB C=CCOc1ccc(CN(C)CC(=O)NCCC#N)cc1 8942891 SBQXPRGFQVFHGM-UHFFFAOYSA-N 287.363 1.713 30 40 CDEB CN(C(C)(C)C#N)S(=O)(=O)c1cccc(F)c1 97379311 FSRCZTWCKZIQCW-UHFFFAOYSA-N 256.302 1.748 30 40 CDEB CC1(C)OB(c2ccc3ncnc(N)c3c2)OC1(C)C 203586941 UCYATPCARAHADX-UHFFFAOYSA-N 271.129 1.511 30 40 CDEB N#Cc1ccc(F)c(CN2CCCC[C@H]2C(N)=O)c1 44892184 AZRMSYJHCFQORI-ZDUSSCGKSA-N 261.300 1.537 30 40 CDEB CCO[C@@H]1C[C@H](/N=C(\N)N2CCCCC2)[C@@]12CCCO2 195562704 UMLXDOJPLFEBLC-GUTXKFCHSA-N 281.400 1.514 30 40 CDEB Cc1ncnc(N2CCN(c3ccc(C#N)cn3)CC2)c1C 881836463 ZDOVIBMHQYQZQJ-UHFFFAOYSA-N 294.362 1.687 30 40 CDEB N#Cc1ccc(OCC(=O)NC[C@@H](O)c2ccccc2)cc1 57158422 NVNFBLOLXUKWBN-MRXNPFEDSA-N 296.326 1.787 30 40 CDEB Cc1nnc(SCC(=O)N(CCC#N)CCC#N)s1 5669883 JUZJXRSJLMLWSK-UHFFFAOYSA-N 295.393 1.595 30 40 CDEB N#CC1(C#N)CO[C@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3 5685768 LRYUMHXJZJBSIH-ICCXJUOJSA-N 256.265 1.454 30 40 CDEB C=CCNC(=O)C(=O)N[C@H](C)CCc1ccccc1 9909242 HLNUAVNEMQUVII-GFCCVEGCSA-N 260.337 1.426 30 40 CDEB C=C(C)Cn1ccn(-c2cccc(C)c2)c(=O)c1=O 2086945974 KVRSIKRYADJTSL-UHFFFAOYSA-N 256.305 1.884 30 40 CDEB C[C@H](Cn1cccn1)NC(=O)[C@@H](C)Oc1ccccc1C#N 31401822 BDVSJNYSXINQIB-CHWSQXEVSA-N 298.346 1.727 30 40 CDEB C=CCn1c(SCC(=O)OC)nc2ccccc2c1=O 28519 RTVOYPYNPZBAKY-UHFFFAOYSA-N 290.344 1.848 30 40 CDEB N#Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 179521 CLFQIEKJOLDOEQ-MPZDIEGVSA-N 266.256 1.001 30 40 CDEB CN1CCN(CCOc2ccc(CC#N)cc2)CC1 34673889 HMVJLGVVKCPZBG-UHFFFAOYSA-N 259.353 1.379 30 40 CDEB Cc1c(C(=O)N(C)C)sc(NC(=O)C2CC2)c1C#N 2760019 KPHHZHAETBDHKQ-UHFFFAOYSA-N 277.349 1.979 30 40 CDEB CC1=NNC(=O)[C@H]1[C@H](c1cccc(O)c1)C(C#N)C#N 100548569 UZUDAODOFGXTHK-CHWSQXEVSA-N 268.276 1.261 30 40 CDEB CC(=O)O/N=C(/Nc1ccc(C)c(C)c1)c1nonc1N 8572632 FQVYZVDDLPFYOL-UHFFFAOYSA-N 289.295 1.605 30 40 CDEB O=C(C[C@@H]1CC[C@@H]2O[C@H]2C1)O[C@@H]1CC[C@H]2O[C@@H]2C1 100244576 NHJIDZUQMHKGRE-HTXLXMOSSA-N 252.310 1.807 30 40 CDEB COCC(=O)NC1CCN(c2cccc(F)c2C#N)CC1 48286561 XSGKHQSJNBXXJM-UHFFFAOYSA-N 291.326 1.429 30 40 CDEB C=CCNC(=O)NC(=O)CSc1ccc(F)cc1 3518110 JSPSVBNJRINXCC-UHFFFAOYSA-N 268.313 1.930 30 40 CDEB CS(=O)(=O)N1CCC[C@@H](Nc2cccc(F)c2C#N)C1 49321977 DRODGPBNMQJGOO-SNVBAGLBSA-N 297.355 1.533 30 40 CDEB Cc1cc(=O)n2c3ccccc3nc2n1CCC#N 13637015 SBHUREIOZZLYEW-UHFFFAOYSA-N 252.277 1.871 30 40 CDEB Cn1cnc(S(=O)(=O)Nc2cccc(C#N)c2)c1 15777559 VTHMPIHGNIGRBR-UHFFFAOYSA-N 262.294 1.093 30 40 CDEB N#Cc1ccnc(SCC(=O)NCc2cccnc2)c1 71910337 AVAZYTHTTUQEGR-UHFFFAOYSA-N 284.344 1.757 30 40 CDEB Cc1ccc(S(=O)(=O)OC[C@H](O)CN=[N+]=[N-])cc1 16698325 GSOZMIFQWCNBHZ-SECBINFHSA-N 271.298 1.372 30 40 CDEB in-vitro Cc1cccc(/C=N\N2C(=O)CSC2=S)n1 409346817 OQRVTOAVERNARM-WZUFQYTHSA-N 251.336 1.584 30 40 CDEB C#CCN(C1CCCCC1)S(=O)(=O)N1CCCC1 69771916 SVVSGYSTVPEPSM-UHFFFAOYSA-N 270.398 1.595 30 40 CDEB CCNS(=O)(=O)[C@@H]1CCN(Cc2cc(C#N)cs2)C1 97051689 YATPWSPDSQPXFJ-GFCCVEGCSA-N 299.421 1.133 30 40 CDEB CC[C@H]1CN(c2ncccc2C#N)CCN1C[C@@H](C)O 72276328 XTVHYXFWMWTSKE-OCCSQVGLSA-N 274.368 1.235 30 40 CDEB C=CCOC1CCN(C(=O)CCc2cnn(C)c2)CC1 84318294 VTZRASRQLCHXSI-UHFFFAOYSA-N 277.368 1.546 30 40 CDEB C=CC/N=C(/N[C@@H]1C[C@H]1C)N1CCC(C(=O)OCC)CC1 73109449 DPOJCLLLPJUFJK-TZMCWYRMSA-N 293.411 1.802 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)CO 218340971 ZYYLIJAKLBWQIW-TUAOUCFPSA-N 285.752 1.353 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccco1)[C@@H]1C[C@@H]31 408918581 MEKQNZDKKXZBLP-LQSBQDLSSA-N 282.299 1.667 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)C1(C#N)C#N 218079173 BGHJWLIETNDQBB-QWHCGFSZSA-N 290.344 1.629 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](C=O)[C@@H]1c1ccc2c(c1)OCO2 218151780 BIRPVFBPUHKLMN-ICCXJUOJSA-N 282.317 1.131 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)CO 225651923 KGUMWQRDFQENCP-JHJVBQTASA-N 299.779 1.743 30 40 CDEB Cc1cccn2cc(CNc3nccnc3C#N)nc12 92826062 FNIHAFPAINWIPM-UHFFFAOYSA-N 264.292 1.917 30 40 CDEB N#Cc1cccc(NCC(=O)Nc2ccc(C(N)=O)cc2)c1 30289989 PFWADRFOKHOQKC-UHFFFAOYSA-N 294.314 1.708 30 40 CDEB N/C(=N/O)c1ccc(NC(=O)c2ccncc2)cc1 16989549 LVDHLOQFKCASJM-UHFFFAOYSA-N 256.265 1.428 30 40 CDEB C=CCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OCC=C 16970229 CATDJXLIBJDBGK-FIQHERPVSA-N 266.293 1.238 30 40 CDEB CC#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)NCC#CC 154458732 OHFWWEVZNHDFHQ-ZIAGYGMSSA-N 274.364 1.072 30 40 CDEB CN(CCC(=O)N1CCOCC1)Cc1cccc(C#N)c1 51400899 UEDCZNDADBPJEP-UHFFFAOYSA-N 287.363 1.239 30 40 CDEB Cc1ocnc1C(=O)[C@@H](C#N)C(=O)Nc1ccccc1 105757085 APCCKXAJJCVWNJ-LLVKDONJSA-N 269.260 1.944 30 40 CDEB CCn1cc(NS(=O)(=O)c2ccc(C#N)cc2)cn1 24577377 SPYJKYNDCSVMLV-UHFFFAOYSA-N 276.321 1.575 30 40 CDEB CC1CCC2(CC1)NC(=O)N(C[C@H](C#N)CCC#N)C2=O 10219871 MXVRPJVEWXANKK-AVERBVTBSA-N 288.351 1.931 30 40 CDEB C[C@@H](C#N)CN(C)Cn1ncc2ccccc2c1=O 58266120 TVXXGPMBOSVXIT-NSHDSACASA-N 256.309 1.445 30 40 CDEB N#Cc1ccc(F)c(Cn2c(-c3ncccn3)noc2=O)c1 58304848 OVLKNYXGYAJNFZ-UHFFFAOYSA-N 297.249 1.352 30 40 CDEB CC(C)[C@@](C)(C#N)NC(=O)CNc1ccccc1C(N)=O 10844270 SCMTXUONLUPEOL-OAHLLOKOSA-N 288.351 1.252 30 40 CDEB CCOC(=O)C(=O)Nc1[nH]c2c(c1C#N)CCCC2 4113386 FJFSQUGQUPYFPH-UHFFFAOYSA-N 261.281 1.267 30 40 CDEB C#C[C@H](C)OC(=O)C1CCN(C(=O)C(C)C)CC1 96442430 YHBFFVVFICSXMD-NSHDSACASA-N 251.326 1.446 30 40 CDEB C[C@H]1CN(Cc2ccccc2C#N)CCN1C[C@@H](C)O 71864206 XKLRYDNEUKAUFK-UONOGXRCSA-N 273.380 1.445 30 40 CDEB Cc1cn2c(n1)CC[C@@H](NS(=O)(=O)CCCCC#N)C2 90168767 ZRBPLSQGSOATGK-GFCCVEGCSA-N 296.396 1.120 30 40 CDEB CCn1cccc1C=Nn1c(O)nc2ccccc2c1=O 409351724 AIUYXERQSFSZCB-UHFFFAOYSA-N 282.303 1.806 30 40 CDEB C=CCc1cc(C/N=C(/N)N(C)C)cc(OC)c1OC 225547781 FPAXDOKCLWRAOJ-UHFFFAOYSA-N 277.368 1.809 30 40 CDEB CCOC(=O)/C(C(C)=O)=C1\N=C(N)c2ccccc21 223813462 RULQGZZCPBZAIM-QXMHVHEDSA-N 258.277 1.269 30 40 CDEB CCCc1c(N)cc(C#N)n1CC(=O)N1CCCC1 225857770 FUTBCTJORAMRSX-UHFFFAOYSA-N 260.341 1.517 30 40 CDEB CCOc1cccc(CN2CCN(CC#N)CC2)c1 92936061 BPOWSGSCCJSINA-UHFFFAOYSA-N 259.353 1.726 30 40 CDEB COC(=O)c1ccc(Cl)c(CN2CCOC[C@@H]2C#N)c1 96500526 OMJQHMGOGBFYJD-LBPRGKRZSA-N 294.738 1.851 30 40 CDEB CS[C@@H](C)/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 48519528 DUPVLEYPSXPQBP-QMMMGPOBSA-N 284.362 1.955 30 40 CDEB C#CCNC(=O)NCC(=O)Nc1ccc(Cl)cc1 48979709 ZMEKBCLSFFPJFW-UHFFFAOYSA-N 265.700 1.211 30 40 CDEB C[C@H](CC#N)N(C)CC(=O)N1CCC(c2ccccc2)=N1 75110251 RGCJAFQZQAIYAQ-CYBMUJFWSA-N 284.363 1.857 30 40 CDEB N#CCC[C@H](C#N)Cn1cnc(C2CCC2)cc1=O 90070844 WYRGXHDCWZAKDO-LLVKDONJSA-N 256.309 1.954 30 40 CDEB C=C1C(=O)O[C@H]2C[C@H](C)[C@@]3(O)CCC(=O)[C@]3(C)C[C@@H]12 5520642 JPWMRQZYTCWJHW-ZPWMWOCISA-N 264.321 1.614 30 40 CDEB CN(C)C(=O)c1ccncc1B1OC(C)(C)C(C)(C)O1 206103105 LNGZUVXRPZPZSW-UHFFFAOYSA-N 276.145 1.083 30 40 CDEB C1CN(C[C@H]2CO2)CCC1C1CCN(C[C@@H]2CO2)CC1 4726470 SNYUHPPZINRDSG-IYBDPMFKSA-N 280.412 1.208 30 40 CDEB in-man C=CCNc1nc(C(=O)OCC(=O)N[C@H](C)CC)cs1 5040225 GUDNDPITPNTMRL-SECBINFHSA-N 297.380 1.813 30 40 CDEB N#CCSc1nnnn1CCc1cccs1 40023662 TYTRXWHLXNXFSP-UHFFFAOYSA-N 251.340 1.593 30 40 CDEB CC1=NNC(=O)[C@@H]1[C@H](c1cccc(O)c1)C(C#N)C#N 100548564 UZUDAODOFGXTHK-QWHCGFSZSA-N 268.276 1.261 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)CC(C)=CC[C@]12C#N 20458879 CWHQUUMKHIDKPJ-VXGBXAGGSA-N 260.297 1.064 30 40 CDEB Cc1c(CCO)sc[n+]1CC(=O)c1ccccc1 1595227 JMSZUICBWWUJAD-UHFFFAOYSA-N 262.354 1.762 30 40 CDEB C=CCNC(=O)CSc1nnc(-c2ccco2)n1C 4161934 NFVRKCANKBHPFO-UHFFFAOYSA-N 278.337 1.469 30 40 CDEB CCN1C(=O)/C(=N\[C@H]2CCS(=O)(=O)C2)c2ccccc21 26965350 ZEAOUYABBACINJ-ZSNVJIKNSA-N 292.360 1.029 30 40 CDEB NCC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F 103711470 BSIKUKDNPZJHCO-UHFFFAOYSA-N 288.138 1.232 30 40 CDEB CN(C[C@@H](O)C(F)(F)F)C(=O)c1cccc(C#N)c1 95992853 UWZNWMFHRWSDSA-SNVBAGLBSA-N 272.226 1.553 30 40 CDEB COc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1O 6218957 JLFPUYMDMIVOGK-WUXMJOGZSA-N 264.310 1.846 30 40 CDEB Cc1nnc(-c2cccc(C#N)c2)n1CC(=O)NCC(C)C 96416382 ZHRFBJCMYSORLH-UHFFFAOYSA-N 297.362 1.897 30 40 CDEB Cc1cc(S(=O)(=O)NC[C@H](C)C#N)ccc1F 96444891 NEBAHJVNCKMDNX-MRVPVSSYSA-N 256.302 1.572 30 40 CDEB CC[C@@H](C#N)S(=O)(=O)N1CCN(CC)c2ccccc21 95439686 MTDZIGLXYUDPKM-LBPRGKRZSA-N 293.392 1.965 30 40 CDEB C=CCN1C(=O)N/C(=C/c2ccc([N+](=O)[O-])o2)C1=O 409133101 MMKCFEHOQKHNJA-SOFGYWHQSA-N 263.209 1.267 30 40 CDEB Clc1ccc(-c2ccc(/C=N/N=c3nn[nH][nH]3)o2)cc1 408972778 DVQBEDOZSUJWLZ-VGOFMYFVSA-N 288.698 1.981 30 40 CDEB C/C(=N/NC(N)=S)C(=S)Nc1ccc(F)cc1 68572204 JZMRQGUHWXIKPV-NSIKDUERSA-N 270.358 1.774 30 40 CDEB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C=O)cc1 225657948 WKSJFMPALQZIIK-IHRRRGAJSA-N 277.345 1.468 30 40 CDEB CCN1C[C@H](COC(=O)c2ccc(C#N)cc2)CC1=O 96416244 CJALVUXJDJRQMU-GFCCVEGCSA-N 272.304 1.583 30 40 CDEB CCOCCN1CCN(c2cc(C#N)ccn2)C[C@H]1CC 283856411 UGKLAXJUHMZEFI-OAHLLOKOSA-N 288.395 1.890 30 40 CDEB Cn1cc(C#N)c(NS(=O)(=O)CC2CCCC2)n1 96494516 ZJQZVKNLTGRNSK-UHFFFAOYSA-N 268.342 1.224 30 40 CDEB Nc1nnnn1/N=C\c1ccc(C(F)(F)F)cc1 3043913 FCRZFINWKPQSHV-RZNTYIFUSA-N 256.191 1.156 30 40 CDEB CCCCN1CCOB(c2ccc(F)cc2)OCC1 209773276 RTMBRNKNEMBWDC-UHFFFAOYSA-N 265.137 1.670 30 40 CDEB in-vitro C=CCn1ccn(-c2ccc(F)c(F)c2)c(=O)c1=O 22726111 PZNMHPKTXZNSBG-UHFFFAOYSA-N 264.231 1.463 30 40 CDEB C[N+](C)(C)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1 1776011095 AWNOHFQWJGJLDA-UHFFFAOYSA-N 277.300 1.104 30 40 CDEB Nc1nc[nH]c(=O)c1/N=C\c1ccc([N+](=O)[O-])cc1 17380242 IETRZNYLKRCGQO-ACAGNQJTSA-N 259.225 1.011 30 40 CDEB C=CCc1cc(CN2CCN(C)CC2)c(O)c(OC)c1 19366332 URUYSBINKURYKA-UHFFFAOYSA-N 276.380 1.877 30 40 CDEB COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cn1 7056587 RPUQZHPGTZJUGB-UHFFFAOYSA-N 289.316 1.763 30 40 CDEB Cc1ccn(CC(=O)Cc2ccccc2)c(=O)c1C#N 163833789 BAVYZCLCMITTTD-UHFFFAOYSA-N 266.300 1.840 30 40 CDEB Cc1nc(N2CCN(N=O)CC2)c(C#N)c(C#N)c1C 78550055 FJHRPZLBWOZKIC-UHFFFAOYSA-N 270.296 1.245 30 40 CDEB CCOC(=O)NCC#CCOc1ccccc1OC 90610386 VCCOMNTXRBCMDU-UHFFFAOYSA-N 263.293 1.824 30 40 CDEB CCOc1ccc(Cl)cc1/C=N/NC(N)=S 382260 YOOBRFQZIWQAST-AWNIVKPZSA-N 257.746 1.906 30 40 CDEB C[C@H](C#N)CNC(=O)c1ccn(-c2ccccc2)n1 78598026 AJDHYMLBMPKQAB-LLVKDONJSA-N 254.293 1.762 30 40 CDEB C=CCn1nnc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1 10010761 IZOIBMNYMUHKCS-UHFFFAOYSA-N 288.267 1.328 30 40 CDEB Cc1noc2ncc(C(=O)N[C@@]3(C#N)CCSC3)cc12 58403602 QCJXDXSKBOABMQ-CYBMUJFWSA-N 288.332 1.660 30 40 CDEB Cn1ccc(/C=C2/CC/C(=C\c3ccn(C)n3)C2=O)n1 2787267 ZSHIGUKICJFMHP-DSOJMZEYSA-N 268.320 1.984 30 40 CDEB N/C(CS(=O)(=O)c1ccc(OC(F)(F)F)cc1)=N/O 14808091 FBQYCIXPECWWMP-UHFFFAOYSA-N 298.242 1.105 30 40 CDEB C#CCNC(=O)NCC1(SCC)CCOCC1 96422070 XCFUSNHCJUMMLH-UHFFFAOYSA-N 256.371 1.221 30 40 CDEB C[C@H](C#N)CN(C)CC(=O)NCC1(c2ccccc2)CC1 71824933 ADZHNHTWMYOOIM-CQSZACIVSA-N 285.391 1.926 30 40 CDEB Cc1cc(S(=O)(=O)N(C)CC#N)c(F)cc1F 95939299 LLUCHCCTPVHOCN-UHFFFAOYSA-N 260.265 1.417 30 40 CDEB C=CCNC(=O)CN1CCN(C)c2ccccc2C1 69090371 HVYAGECILLBZLC-UHFFFAOYSA-N 259.353 1.241 30 40 CDEB C=CCN(CC=C)S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 69433578 NXWIKFOBUXPUEW-RYUDHWBXSA-N 274.386 1.014 30 40 CDEB CN(CCC#N)C(=O)CN(C)c1ccc(Cl)cn1 69922331 FHAXJGJRERMUFH-UHFFFAOYSA-N 266.732 1.543 30 40 CDEB CC(C)(C)OC(=O)N1CC[C@@H](Cn2cnc(C#N)n2)C1 84200052 SUDXEIDSPASZAL-SNVBAGLBSA-N 277.328 1.407 30 40 CDEB Cn1cc(C#N)cc1C(=O)NCc1ccnc(NC2CC2)c1 95467257 QMCVYMKQTLOYOO-UHFFFAOYSA-N 295.346 1.796 30 40 CDEB C#CCN(CC#C)C(=O)C[C@H]1CSCCS1 95433894 GSCFUXNDXJUXII-NSHDSACASA-N 253.392 1.320 30 40 CDEB C=C(Cl)CN(CC(=O)N1CCCC1)C[C@H]1CCCO1 76050131 WHCGSBKASDIPDO-CYBMUJFWSA-N 286.803 1.842 30 40 CDEB Cc1cc(C)c(N2CC[C@@H](NC(=O)CC#N)C2=O)c(C)c1 188085263 IQWRCGLLQFQLRA-CYBMUJFWSA-N 285.347 1.747 30 40 CDEB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 218245254 SIIZQNFVMYNENJ-NEPJUHHUSA-N 260.318 1.539 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)CO 225650844 FOVKLPXDQKYJKZ-BFHYXJOUSA-N 279.361 1.398 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C#N)C(=O)O 242548897 MAGZZDGIZDVTJF-WZRBSPASSA-N 279.317 1.182 30 40 CDEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@H]1C#N 242548252 LFMUIXYSHJJYAH-QJPTWQEYSA-N 253.298 1.866 30 40 CDEB CC(C)c1cccc(NC(=O)Cn2cnc(C#N)n2)c1 13007091 PKWIQRYYCGVEHP-UHFFFAOYSA-N 269.308 1.912 30 40 CDEB CCOC(=O)NC(=O)/C(=N\Nc1ccccc1)C(C)=O 100219655 RYABQPQOYUCMKR-WJDWOHSUSA-N 277.280 1.316 30 40 CDEB O=C1CCCC2=C1[C@@H](c1ccoc1)n1ncnc1N2 20607131 IVOMCDKZVWRVQT-GFCCVEGCSA-N 256.265 1.893 30 40 CDEB C=CCN/C(=N/CC)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1 95963587 BAGXBNDEQZTNLI-RRFJBIMHSA-N 276.428 1.554 30 40 CDEB CCc1ccc(N2C[C@@H](C(=O)NCC#N)CC2=O)cc1 4731786 QXSXTKRFZSSMAM-LBPRGKRZSA-N 271.320 1.242 30 40 CDEB N/C(CN1CCN(c2cccc(Cl)c2)CC1)=N\O 14808014 MRAAMUBGIXIHFJ-UHFFFAOYSA-N 268.748 1.208 30 40 CDEB in-vitro CCC[C@@H](C#N)NC(=O)CCNC(=O)OCC(F)(F)F 69453056 SNOJSWOEFKKISD-QMMMGPOBSA-N 295.261 1.473 30 40 CDEB N#Cc1ccccc1OCCN1CCc2cncnc2C1 69742710 MDKLYDHLLFDHKB-UHFFFAOYSA-N 280.331 1.785 30 40 CDEB CC(=O)/N=C1\NC(=O)/C(=C/c2cccc(F)c2)S1 18255068 VYHAOGWGBOJALM-POHAHGRESA-N 264.281 1.932 30 40 CDEB C#CCOc1ccc(NC(=O)C2CCN(CC#C)CC2)cc1 72273238 SLVUBMBDBNNULA-UHFFFAOYSA-N 296.370 1.982 30 40 CDEB C[C@H]1CCCN(/C(N)=N/C[C@@H](C)CN2CCCC2=O)C1 72272532 VPIVGPKMSFCTMH-QWHCGFSZSA-N 280.416 1.292 30 40 CDEB N#Cc1c(N)c(C(=S)NC2CC2)n2ccccc12 32604029 RXGYQIKBQLUDRZ-UHFFFAOYSA-N 256.334 1.821 30 40 CDEB C=CCNC(=O)Cc1cc(OC)c(OC)cc1N 217670508 OXZSEVDZEBKOIJ-UHFFFAOYSA-N 250.298 1.131 30 40 CDEB N#Cc1ccc(C(=O)Nc2cnn([C@H]3CCOC3)c2)cc1 96123145 IKJKQNJPYMVPFO-AWEZNQCLSA-N 282.303 1.968 30 40 CDEB C[C@H](CC#N)N(C)C(=O)Nc1ccncc1[N+](=O)[O-] 96500705 RVAWPBRUQWXDEC-MRVPVSSYSA-N 263.257 1.756 30 40 CDEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccc[nH]1 96249995 XKYGKYZMSZRJBJ-AEGPPILISA-N 290.363 1.837 30 40 CDEB COC(=O)CN(CC#N)Cc1c(F)cccc1Cl 96444925 BRHQEIURIHMQKJ-UHFFFAOYSA-N 270.691 1.978 30 40 CDEB Cc1cc(C)cc(-n2nc(C#N)c(N3CCOCC3)n2)c1 256047066 KBTHUBHUCBQCCK-UHFFFAOYSA-N 283.335 1.592 30 40 CDEB COC(=O)c1ccc(Cn2ccc(C)c(C#N)c2=O)s1 97375699 MCTRMCYFPMHSQK-UHFFFAOYSA-N 288.328 1.925 30 40 CDEB CCOC(=O)[C@H](C#N)c1ncc(Br)cn1 15042922 ZEGHGHAHJGTOPM-SSDOTTSWSA-N 270.086 1.409 30 40 CDEB N#CC1(c2ccccc2)CCN(CCn2nccn2)CC1 1849576139 DMWQEAWXTNHDAO-UHFFFAOYSA-N 281.363 1.835 30 40 CDEB C/C(=N\O)[C@@H](C)N(C)S(=O)(=O)c1ccccc1 6175989 ZKCVLJBVFXWMOP-QSARLWQPSA-N 256.327 1.546 30 40 CDEB N#Cc1ncn(Cc2noc(-c3ccc(Cl)cc3)n2)n1 28189867 RAEXFEPPIZNGKV-UHFFFAOYSA-N 286.682 1.901 30 40 CDEB CCN(/C=C/C(=O)C1C(=O)CC(C)(C)CC1=O)CC 100673126 JDVOCSGBFABFFT-BQYQJAHWSA-N 265.353 1.985 30 40 CDEB N#Cc1cccc(NC(=O)N[C@H]2CCCC[C@H]2O)c1 52003231 ZCJLDWSXRXOGCQ-QWHCGFSZSA-N 259.309 1.983 30 40 CDEB CCN(C[C@H](C)C#N)C(=O)CN1CC[C@@]2(CCOC2)C1 107361375 GVWLRWIQGHGGOX-UKRRQHHQSA-N 279.384 1.107 30 40 CDEB CC(C)(C#N)NC(=O)COc1cncc(Br)c1 96005813 BTBXFGSBYRJGRT-UHFFFAOYSA-N 298.140 1.641 30 40 CDEB N#Cc1cn(-c2cnn(Cc3ccccc3)c2)c(=O)nc1O 48325394 NFIGLJISNQHLRX-UHFFFAOYSA-N 293.286 1.055 30 40 CDEB Cn1c(SCc2ccccc2)c(C#N)c(=O)n(C)c1=O 48398926 URGKYOVHBRXPPJ-UHFFFAOYSA-N 287.344 1.248 30 40 CDEB O=C1CSC(=S)N1/N=C/c1ccc([N+](=O)[O-])o1 3529689 NZPMUIJCLMZTBP-YCRREMRBSA-N 271.279 1.382 30 40 CDEB COCCN(CCC#N)S(=O)(=O)c1ccc(OC)cc1 65624318 QSLZMRILGYVLBM-UHFFFAOYSA-N 298.364 1.246 30 40 CDEB Cn1nnnc1SCCC(=O)Nc1ccccc1C#N 19847546 MXZSSDSWXHYPLI-UHFFFAOYSA-N 288.336 1.203 30 40 CDEB CN(CCC#N)S(=O)(=O)c1ccc(Cl)cc1 9726275 OZMUETHWFNRUPW-UHFFFAOYSA-N 258.730 1.874 30 40 CDEB COC(=O)c1ccccc1Cn1cnc(C#N)c1C#N 97046117 WVHBEXDZJDPDKF-UHFFFAOYSA-N 266.260 1.461 30 40 CDEB CC(C)CCN/C(N)=N/C[C@@H](O)c1ccccc1F 72272473 SHWITGOSZDDXJU-CYBMUJFWSA-N 267.348 1.810 30 40 CDEB CC1=C[C@]2(C)N(C)C(=O)C[C@H]1C(C#N)(C#N)C2(C#N)C#N 45069156 UVWVMDKQCPAWMP-YPMHNXCESA-N 279.303 1.250 30 40 CDEB CN(C)c1cc(N=C(O)[C@@H]2COCCN2C)ccn1 328964861 MBFSYHPQZHWDPU-NSHDSACASA-N 264.329 1.066 30 40 CDEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccccn2)C1 225800521 IRWGRJXACYEBEH-NSHDSACASA-N 295.302 1.037 30 40 CDEB CC(C)OCCN1CCC(NC(=O)C(C)(C)C#N)CC1 81997080 QJLXHJMNPKZRBK-UHFFFAOYSA-N 281.400 1.542 30 40 CDEB Cn1nc(C#N)c2c1CN(C(=O)CC1CC1)CCC2 96083736 QMPJABQDZIWEAK-UHFFFAOYSA-N 258.325 1.367 30 40 CDEB COC(=O)N1CC[C@H](Nc2ccc(C#N)cc2F)C1 96429731 QULYYOHOMQACSY-JTQLQIEISA-N 263.272 1.950 30 40 CDEB CO[C@@H](C)c1noc(CN(C)c2nccnc2C#N)n1 96449439 PGCFBVZTLPLNDZ-QMMMGPOBSA-N 274.284 1.075 30 40 CDEB C=CC[C@@H](CC)NC(=O)N[C@H](C)CN1CCN(C)CC1 252483749 FHUKGRPJOVBFOG-ZIAGYGMSSA-N 282.432 1.276 30 40 CDEB C=C(C)C(=O)N1[C@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C 584906598 BALAVPVKVQRBKA-SUNKGSAMSA-N 283.393 1.929 30 40 CDEB C[C@H]1CO[C@@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccccc4)[C@@]23C#N)O1 19875092 REWQZDRPRDZLII-NIHBDADESA-N 294.314 1.264 30 40 CDEB O=C(/C=N/OCC(=O)NC1CC1)Nc1ccccc1Cl 11094662 AGUHYNUPVVZHCK-VIZOYTHASA-N 295.726 1.560 30 40 CDEB N#Cc1ncn(CC(=O)Nc2ccc3ccccc3c2)n1 14143048 XCDXXRXRIIWASU-UHFFFAOYSA-N 277.287 1.942 30 40 CDEB CC(=O)C1=CC(C)(C)[C@]2(C#N)C(=N)O[C@]1(C)C2(C#N)C#N 100067153 QEVYITONZVDBGN-ZFWWWQNUSA-N 282.303 1.851 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)c1ncnc(C)c1C)C2 1565546263 WYJPDPSRMMYYGY-UHFFFAOYSA-N 286.379 1.427 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)c1ccc(CC)nc1)C2 1565545113 XYJUQZBJOXNCKF-UHFFFAOYSA-N 285.391 1.978 30 40 CDEB C[C@@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(CC#N)C1=O 40538750 ZHUUBEAVQPZQFH-LBPRGKRZSA-N 297.236 1.996 30 40 CDEB C=CCNC(=O)[C@@H](C)Nc1ccc(Cl)c(C(N)=O)c1 32771720 LOWXBXIBSULBEI-MRVPVSSYSA-N 281.743 1.542 30 40 CDEB CSc1c(C#N)[nH]c(=O)n(-c2ccccc2)c1=O 385718 QODPDTGNANZJTP-UHFFFAOYSA-N 259.290 1.119 30 40 CDEB CSCCN(C)CC(=O)N[C@@](C)(C#N)C(C)C 79075210 DNZWKFJPLZOGPL-LBPRGKRZSA-N 257.403 1.336 30 40 CDEB Cc1ccnc2nc(C(=O)Nc3ccc(C#N)cc3)nn12 3281994 IPZYWTBLHHTFDZ-UHFFFAOYSA-N 278.275 1.557 30 40 CDEB C#CCOC(=O)[C@@H]1OC(=O)[C@H](CCCCC)[C@@H]1C 4023056 XEZYHXQIKRHOBL-QJPTWQEYSA-N 252.310 1.921 30 40 CDEB biogenic CCN(C[C@@H](C)C#N)Cn1nc(-c2ccccc2)oc1=O 58378239 XQOIWWDEGSMXRK-LBPRGKRZSA-N 286.335 1.942 30 40 CDEB N#CCCN1C(=O)N[C@](c2ccccc2)(C(F)(F)F)C1=O 58418371 VIBBWLFFAJWDAH-LBPRGKRZSA-N 297.236 1.910 30 40 CDEB Cc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 100393946 YPSHFRBMXMFKSH-OUKQBFOZSA-N 252.339 1.808 30 40 CDEB N#Cc1ccc(N[C@@H]2CCC[C@@H]2C(N)=O)c([N+](=O)[O-])c1 89768267 WQXPEMWIWAJLKA-VHSXEESVSA-N 274.280 1.532 30 40 CDEB O=C1CC(=O)C(Br)=C1Br 100488750 QSAOJLXFMVFXFP-UHFFFAOYSA-N 253.877 1.530 30 40 CDEB CCN1CCN([C@H]2CCC=CCC/C2=N\O)CC1 22972316 QLVAROVWWHDQMB-ZPTJQXHMSA-N 251.374 1.953 30 40 CDEB N#Cc1ccc(N2CCC(C3OCCO3)CC2)nc1 69276453 IBHKRSBFXBVLRW-UHFFFAOYSA-N 259.309 1.543 30 40 CDEB CC(C)C[C@H](C#N)NC(=O)[C@@H](C)NC(=O)c1ccoc1 69562973 CPGPKMOYGPHCOD-ZYHUDNBSSA-N 277.324 1.452 30 40 CDEB C[C@@H](C#N)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1 97085955 PNIBAPKZOHQJIK-NSHDSACASA-N 277.755 1.896 30 40 CDEB O=C1CCCC2=C1[C@H](c1ccsc1)n1nnnc1N2 18195980 CHASHAOUHFYNKG-NSHDSACASA-N 273.321 1.757 30 40 CDEB C=C(C)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 8852382 GPMIWYSFACJVBI-UHFFFAOYSA-N 299.304 1.731 30 40 CDEB CNC(=NCCC(=O)N1CCCc2ccccc21)NC 72280364 MFYXELXMZJIMMZ-UHFFFAOYSA-N 274.368 1.151 30 40 CDEB N#Cc1ccccc1NC(=O)CCn1nccc1[N+](=O)[O-] 89809538 AJWFJUOOGPSQTD-UHFFFAOYSA-N 285.263 1.692 30 40 CDEB C=CC/N=C(/NCCCOC)NCc1cccnc1 75583304 MQROTCNXJIHEBJ-UHFFFAOYSA-N 262.357 1.339 30 40 CDEB O=c1[nH]cnc2[nH]c(N/N=C\c3cccc([N+](=O)[O-])c3)nc12 34846817 BLHUREMIMFVXLW-WCSRMQSCSA-N 299.250 1.000 30 40 CDEB C=CCOC(=O)c1cc(N)ccc1N1CCN(CC)CC1 226278185 WZAQUFTZEOUIOA-UHFFFAOYSA-N 289.379 1.754 30 40 CDEB C=CCOCc1cncc2c1CCN([C@H]1CCOC1)C2 96189374 HNLGNDVEYVURSW-HNNXBMFYSA-N 274.364 1.931 30 40 CDEB N#Cc1ccsc1C(=O)N[C@H]1CCCCC[C@H]1C(N)=O 84618141 HMQLMNXLYZYZGJ-MNOVXSKESA-N 291.376 1.784 30 40 CDEB N#CC1(c2ccc(Br)cn2)CC(=O)C1 1536024547 IBZPTLKFQHXNJS-UHFFFAOYSA-N 251.083 1.968 30 40 CDEB CO/N=C/[C@@H](/C=N/O)C(=O)Nc1ccc(Cl)cc1 4039152 FVZSKFGAKPHYID-ZWMHKTMMSA-N 269.688 1.987 30 40 CDEB N#Cc1ccc(OC[C@H](O)CN2CCSCC2)cc1 34490489 FMKNICJNXMDVII-CYBMUJFWSA-N 278.377 1.347 30 40 CDEB C=CCn1cc(C(=O)NCCCC(N)=O)c2ccccc21 57433386 VNEWPIQKFUBXLN-UHFFFAOYSA-N 285.347 1.823 30 40 CDEB C[C@H]1CN(C(=O)c2c(F)cc(C#N)cc2F)CCO1 95410074 DRBLBQFYQGRPPA-QMMMGPOBSA-N 266.247 1.697 30 40 CDEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(C)cc3)[C@@]12C#N 57567601 JNHCIKVGMVQAGZ-NWANDNLSSA-N 296.330 1.430 30 40 CDEB C[C@@H]1O[C@@]23CCCC[C@@H]2[C@@]2(C#N)C(=N)N=C(O3)[C@@]12C#N 105793311 VBDWMGGEXKKEPA-SXOBOVJOSA-N 270.292 1.731 30 40 CDEB O=C(O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1 3226838 JWSHXVSYKMNMBH-ZZXKWVIFSA-N 251.204 1.428 30 40 CDEB CC1(C(Cl)(Cl)Cl)[C@H]2O[C@@H]2C(=O)[C@H]2O[C@@H]21 101013822 OUEPOVKTGJITIL-ZXXMMSQZSA-N 257.500 1.480 30 40 CDEB C=CCNC(=S)N/N=C1/C(=O)N(C)c2ccccc21 100260640 QOHDCARYRHEBKC-RVDMUPIBSA-N 274.349 1.017 30 40 CDEB CC1CCN(C(=O)CS/C(N)=N/C[C@H]2CCCO2)CC1 29479025 SCDAGZZEJAVLKP-GFCCVEGCSA-N 299.440 1.472 30 40 CDEB CCN1C(=O)[C@H](C#N)C2(CCCCCC2)[C@H](C#N)C1=O 12411885 VDTXZRGMEYRVSU-TXEJJXNPSA-N 273.336 1.995 30 40 CDEB CC(/C=N/N=C(\N)c1nonc1N)=C\c1ccccc1 5024172 QTJDWZPULHYUSJ-IAGJPELUSA-N 270.296 1.446 30 40 CDEB O=C(Cc1csc(NC(=O)c2ccc(F)cc2)n1)NO 4270244 YMSMQWUIXIWCNR-UHFFFAOYSA-N 295.295 1.582 30 40 CDEB N#Cc1ccccc1CN1CCN(C(=O)C2CC2)CC1 16340289 NZCZSIYXBWPVGD-UHFFFAOYSA-N 269.348 1.612 30 40 CDEB CN(CC(=O)Nc1cccc(Cl)c1)C(=O)CC#N 95942144 WYMXHFGGYJGVEQ-UHFFFAOYSA-N 265.700 1.651 30 40 CDEB C[C@H](C#N)NC(=O)[C@H]1CC(c2c(F)cccc2F)=NO1 91965819 JFDGQYBXBBDTTD-RDDDGLTNSA-N 279.246 1.486 30 40 CDEB CC(C)C[C@H](C#N)NC(=O)Cc1ccc(-n2cnnn2)cc1 69814476 UOBPAOBTQGHZCJ-CYBMUJFWSA-N 298.350 1.259 30 40 CDEB C#CCN(Cc1ccsc1)[C@H]1CCS(=O)(=O)C1 92194714 OCPGSRSEWYECTL-LBPRGKRZSA-N 269.391 1.370 30 40 CDEB CC(C)C[C@H](C#N)NC(=O)c1cccc(S(C)(=O)=O)c1 71185819 QHUYQBPVMXGNSS-GFCCVEGCSA-N 294.376 1.758 30 40 CDEB C#CCNC(=O)N1CCN(Cc2ccccc2)C[C@@H]1C 76939610 GRMAVNFSGIHHQB-AWEZNQCLSA-N 271.364 1.536 30 40 CDEB C#CCNC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 25253523 ATNXVLWPIROMID-NSHDSACASA-N 266.341 1.383 30 40 CDEB CCOC(CCCCOS(C)(=O)=O)OCC 22057202 BKQDXUHOGXVKGP-UHFFFAOYSA-N 254.348 1.532 30 40 CDEB in-vitro Cc1cc(N(C)C)nc(N=C(O)N[C@]2(C)CCCOC2)n1 328650317 JCOACMQUWZPFBC-CQSZACIVSA-N 293.371 1.555 30 40 CDEB CCO[C@H]1C[C@H](O)C12CCN(c1ccc(C#N)nc1)CC2 195535344 LGTNTKVBBRZELE-GJZGRUSLSA-N 287.363 1.710 30 40 CDEB C=CCNc1nn(-c2ccccc2OCC)nc1C(=O)O 256046462 GBIQODUVGFFVNM-UHFFFAOYSA-N 288.307 1.962 30 40 CDEB CCOc1cc(/C=N/n2cnnc2)ccc1OC(C)=O 310213 CQHVDIFTFUOLJS-FRKPEAEDSA-N 274.280 1.484 30 40 CDEB COc1ccc(/C=N/n2c(C)nnc2S)c(OC)c1 5410224 USNMUULGRMUDNP-NTUHNPAUSA-N 278.337 1.775 30 40 CDEB CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 5296213 CGBIEZDNVQGLCF-LBPRGKRZSA-N 275.264 1.812 30 40 CDEB N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21 100357884 DFDANTZDZZNOQD-VKAVYKQESA-N 251.289 1.896 30 40 CDEB CCc1nnsc1C(=O)NCc1cccc(C#N)c1 40498577 MDKDXRRMNVYHSZ-UHFFFAOYSA-N 272.333 1.902 30 40 CDEB COc1ccc([C@H](C#N)N2CCO[C@H](C)C2)c(OC)c1 41097154 DQFISQAGYIVVRP-RISCZKNCSA-N 276.336 1.989 30 40 CDEB C1CO[C@H](COCCN/C(=N/C2CC2)NC2CC2)C1 95405752 QYEAHZXBUUFBJV-ZDUSSCGKSA-N 267.373 1.042 30 40 CDEB Fc1cc(/C=N/n2cnnc2)ccc1N1CCOCC1 4740054 NPTPFTPAFDPHLH-CAOOACKPSA-N 275.287 1.136 30 40 CDEB CCOC(=O)[C@H](C(=O)Nc1ccccc1)[S+](C)C 6206507 MMMRSLWVCJDEDL-NSHDSACASA-O 268.358 1.435 30 40 CDEB CCOC(=O)[C@@H]1[C@H](C)[C@]2(C#N)C(=N)O[C@]1(C)C2(C#N)C#N 102943331 JEKQTGLFMVGNGE-XYDQJSOLSA-N 286.291 1.125 30 40 CDEB CCc1c(C)nc2nnc(/N=C(\O)C(F)(F)F)n2c1O 8716762 FOFNUFVYHZWDSQ-UHFFFAOYSA-N 289.217 1.851 30 40 CDEB CC[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCO1 27576978 RLUMCJUNGXKEIJ-LBPRGKRZSA-N 280.349 1.358 30 40 CDEB Cc1cn2nc(NCCNc3ccc(C#N)cn3)sc2n1 29588472 YNQFGMPGHURWSJ-UHFFFAOYSA-N 299.363 1.890 30 40 CDEB C=CCn1c(Cn2nnc3ccccc32)n[nH]c1=S 2523218 NDSVARSZOFVEEF-UHFFFAOYSA-N 272.337 1.920 30 40 CDEB CC(=O)N(CCCNC(=O)c1cccc(C#N)c1)C(C)C 48311735 HFLLJLFDCOUWTH-UHFFFAOYSA-N 287.363 1.935 30 40 CDEB CC(C)OC/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 49135120 SAMAFLAFJCYTEE-UHFFFAOYSA-N 296.348 1.770 30 40 CDEB C/C(=N\NC(=S)NCc1ccccn1)c1ccccn1 38811561 BDLGUIFHNZIVFR-WOJGMQOQSA-N 285.376 1.865 30 40 CDEB C#CCN(Cc1ccc(F)cc1)C(=O)CNC(=O)CC 49451704 FILMFCHSWBCLLV-UHFFFAOYSA-N 276.311 1.314 30 40 CDEB O=C(/C=C/N1CCN(c2ncccn2)CC1)C(F)(F)F 4014710 NBDLKLHBYLZKDJ-GORDUTHDSA-N 286.257 1.244 30 40 CDEB COc1cccc(/C=N\N2C(=O)CSC2=S)c1OC 71759939 KNUSJMVYPRNZTF-MLPAPPSSSA-N 296.373 1.898 30 40 CDEB Cc1nn(C)c(C)c1/C=N/NS(=O)(=O)c1ccccc1 7781980 WYWJWBTXYCRUBQ-NTEUORMPSA-N 292.364 1.349 30 40 CDEB C=CCNC(=O)NC(=O)COC(=O)CC1CCCC1 7990146 GBHQYSJQFGWZHF-UHFFFAOYSA-N 268.313 1.122 30 40 CDEB CC/N=C(/NCc1ccn(C(C)C)n1)N[C@H]1C[C@H]1C 95405814 QMCBUIMHKUXICN-YPMHNXCESA-N 263.389 1.928 30 40 CDEB CC(=O)C1=C(C)NC(=N)N[C@@H]1c1ccc2c(c1)OCO2 408729573 CKVHKNGHLPGCND-CYBMUJFWSA-N 273.292 1.447 30 40 CDEB C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(C)cc1 39986786 NQZHGLJNSQKJQB-UHFFFAOYSA-N 296.392 1.308 30 40 CDEB CSCC[C@@](C)(O)CNC(=O)c1ccc(C#N)cc1 75157407 IPAUYGDUXISNCK-CQSZACIVSA-N 278.377 1.792 30 40 CDEB N#Cc1nccnc1N1CCc2ccc([N+](=O)[O-])cc2C1 88763791 KZSXHYCYMZPZDF-UHFFFAOYSA-N 281.275 1.819 30 40 CDEB N#Cc1cc(C(=O)OC2CCN(CC(F)F)CC2)c[nH]1 97374982 IIQWWSBWKFPHCZ-UHFFFAOYSA-N 283.278 1.773 30 40 CDEB C=CCCN1C(=O)Nc2ccccc2S1(=O)=O 96455749 CICDPZQBYKNDMD-UHFFFAOYSA-N 252.295 1.799 30 40 CDEB COc1c(B2OC(C)(C)C(C)(C)O2)cccc1[N+](=O)[O-] 169806811 JKHCSEPRRUKNJR-UHFFFAOYSA-N 279.101 1.903 30 40 CDEB in-vitro COc1cc(/C=N/O)cc(Cl)c1OCC(=O)O 13747261 GJPKODARFDFMPW-UUILKARUSA-N 259.645 1.620 30 40 CDEB CO/C(N)=N/S(=O)(=O)c1c(C)cc(C)cc1C 13808118 GDJPLZYPNHEBBO-UHFFFAOYSA-N 256.327 1.262 30 40 CDEB CC(=O)Nc1ccc(/C=N/NC(N)=S)c(C)c1 1683196 LAOKCELXLSPPOL-AWNIVKPZSA-N 250.327 1.121 30 40 CDEB CCCCOC(=O)Cn1c(C)cc(C)c(C#N)c1=O 408605008 KGTULOMJHNMEAW-UHFFFAOYSA-N 262.309 1.680 30 40 CDEB C=C(C)C(=O)N1CC[C@H]2C[C@]21C(=O)NCc1cccnc1 2056226531 TXNWODXMNWYUAM-XJKSGUPXSA-N 285.347 1.265 30 40 CDEB CCOC(=O)[C@]1(C#N)C(C)(CC)[C@@]1(C#N)C(=O)OCC 185456 GDEAAWFIYHHZMF-ZIAGYGMSSA-N 278.308 1.562 30 40 CDEB C[C@@H]1OC/C(=C\C=C\N(C)C)C(=O)/C1=C/C=C/N(C)C 55484527 GSPOQVYWJHPESD-IFHWVHSFSA-N 276.380 1.978 30 40 CDEB CC#C[C@](O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 1640532 KYEFWBWWXAMWAJ-QGZVFWFLSA-N 293.407 1.959 30 40 CDEB CC(C)[C@H](C(=O)N(C)CCC#N)N1C[C@H](C)O[C@H](C)C1 106761027 KUIYCIHLVMNOLU-HZSPNIEDSA-N 281.400 1.492 30 40 CDEB COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CC#N 6855316 RGAOVJDASWJYGS-ZDUSSCGKSA-N 286.287 1.503 30 40 CDEB CCCN(Cc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 26660144 UBXDSOKTXOIAIS-OAHLLOKOSA-N 292.404 1.957 30 40 CDEB C=CCOc1ccc(CNCCNC[C@@H](C)O)cc1OC 22075886 ZYTHASYANGQBGE-CYBMUJFWSA-N 294.395 1.320 30 40 CDEB O=C1C=CC=C/C1=C\NCCN/C=C1\C=CC=CC1=O 100470498 RQHVNNWVDLRULK-PHEQNACWSA-N 268.316 1.324 30 40 CDEB Cc1sc(NC(=O)[C@H]2C[C@@H]2C(=O)O)c(C#N)c1C 37518176 LLORUXCNAPVWTE-YUMQZZPRSA-N 264.306 1.896 30 40 CDEB O=C1NC(=S)N=C(O)/C1=N\Nc1ccc(Cl)cc1 6017153 YWXCHDXIYMJNQI-UHFFFAOYSA-N 282.712 1.479 30 40 CDEB CCCn1nnnc1COc1ccc(C#N)c(F)c1 66750657 WNTWIIWDOFMOEO-UHFFFAOYSA-N 261.260 1.673 30 40 CDEB CC1(C)CC(=O)C([C@H](CC(=O)O)C(=O)O)=C(O)C1 4816156 AYLCMDOUMNVYJS-LURJTMIESA-N 256.254 1.363 30 40 CDEB O=C1Nc2ccccc2/C1=N/N=C/c1cccnc1 16524112 XKTHQOQUCDWJRS-CXUHLZMHSA-N 250.261 1.857 30 40 CDEB C[C@@H](C#N)NC(=O)CCOc1ccc([N+](=O)[O-])cc1 89527355 VQEVIVRZHYGESK-VIFPVBQESA-N 263.253 1.392 30 40 CDEB CCNC(=O)[C@@H]1CCCN(c2ncc(C#N)cc2Cl)C1 69454536 JBGPLHSYDXOIHA-LLVKDONJSA-N 292.770 1.959 30 40 CDEB CCN1CCN(C2CCN(c3ncccc3C#N)CC2)C1=O 69699562 UQKTXUYZKFMARA-UHFFFAOYSA-N 299.378 1.680 30 40 CDEB C#CC[C@H](OC(=O)c1cc(C)[nH]c(=O)c1)c1ccccn1 97083068 OYTOILPNHAWPBF-AWEZNQCLSA-N 282.299 2.000 30 40 CDEB N#C[C@H]1COCCN1C(=O)[C@H]1CCOc2ccccc21 84578885 ZMBOPBXOEZNXRQ-AAEUAGOBSA-N 272.304 1.304 30 40 CDEB C[C@H]1O[C@]1(Cn1cncn1)c1ccc(F)cc1F 34348943 QANJLSHZDUOBBP-PELKAZGASA-N 251.236 1.871 30 40 CDEB in-vitro Cc1nnc(Sc2ccc(C#N)cc2[N+](=O)[O-])n1N 48399165 BOXKYGAZLQONTP-UHFFFAOYSA-N 276.281 1.231 30 40 CDEB C=CCOc1ccccc1C(=O)N1CC[C@H](CO)C1 51884393 MMHSPILKOAJGMX-LBPRGKRZSA-N 261.321 1.706 30 40 CDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cccnc1 96057831 BUXILNILOQGUPA-RRFJBIMHSA-N 288.347 1.656 30 40 CDEB C#CCNC(=O)c1cc(C)ccc1I 71185827 BHYNJCHFHBOHLC-UHFFFAOYSA-N 299.111 1.963 30 40 CDEB C=CCCC(=O)N1CC[C@H](Oc2ncc(F)cn2)C1 407947145 RVTATWZIQUVSRX-NSHDSACASA-N 265.288 1.562 30 40 CDEB CCOC(=O)C/C(N)=N\Nc1ccc(C)cc1[N+](=O)[O-] 16682252 HZPSPOXIJNYSBV-UHFFFAOYSA-N 280.284 1.541 30 40 CDEB C=CCN1CCC2(C1)CN(C(=O)CCc1cncnc1)C2 1072904699 PLDYSOJOVFDWLR-UHFFFAOYSA-N 286.379 1.130 30 40 CDEB CC(=O)N1CCN(c2nc(C)c(Cl)c(C)c2C#N)CC1 2087126150 NXSZXYLXZQDBKS-UHFFFAOYSA-N 292.770 1.892 30 40 CDEB COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1O 41490 NEOJZLOWWQGSAD-ZDUSSCGKSA-N 276.292 1.618 30 40 CDEB COC1(OC)N=C(N)[C@]2(C#N)[C@](C)(c3ccccc3)[C@@]12C#N 100216708 LOJDPBOYLOFHOT-RRFJBIMHSA-N 296.330 1.295 30 40 CDEB CCOc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1 100649394 BAUQOEMGVLYXGL-RIYZIHGNSA-N 290.348 1.890 30 40 CDEB C#CC(CC)(CC)NC(=O)c1cnc2ccccn2c1=O 32904915 KLNUCQLAGSGSFK-UHFFFAOYSA-N 283.331 1.616 30 40 CDEB C[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)NC(C)(C)C 58048340 CLQMIMHPLKTMKP-JTQLQIEISA-N 288.351 1.983 30 40 CDEB N#Cc1c2n(c(=O)n(Cc3cccc(F)c3)c1=O)CCC2 10023532 GTXQBDQZFXFHBU-UHFFFAOYSA-N 285.278 1.015 30 40 CDEB COc1cccc(S(=O)(=O)/N=C(\O)C2CCOCC2)c1 58185437 PVKYMCKPQUOSNL-UHFFFAOYSA-N 299.348 1.767 30 40 CDEB CCO[C@H](CC/N=C(\N)N1CCOCC1)C1CCCC1 83053384 QKDAXVZCJAMJBJ-CQSZACIVSA-N 283.416 1.619 30 40 CDEB O=C(Cc1csc(NC(=O)c2ccccc2)n1)NO 4270243 YMDYQWDQLZFIQV-UHFFFAOYSA-N 277.305 1.443 30 40 CDEB N#Cc1ncn(CC(=O)Nc2sc3c(c2C#N)CCC3)n1 14143253 MLUJUYJQPGSGDA-UHFFFAOYSA-N 298.331 1.210 30 40 CDEB C[C@@H]1CC[C@@H](CCC(=O)N2CCOC[C@@H]2C#N)O1 96449704 MBQAYGPUGYWCAI-WOPDTQHZSA-N 252.314 1.085 30 40 CDEB CSc1nc(C)c(CCC(=O)N[C@H](C)C#N)c(C)n1 68925476 FSRXYQUAELWPGP-MRVPVSSYSA-N 278.381 1.776 30 40 CDEB C=CCN(CC=C)C(=O)COc1cc(C)c(C)nn1 71883959 FETTVWBDLXOCLK-UHFFFAOYSA-N 261.325 1.673 30 40 CDEB C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)/C=C/c1ccc(C#N)cc1 71823439 GDDSHZSRYMFGKT-DERGHVRDSA-N 297.358 1.684 30 40 CDEB CC(C)[C@@H](C(=O)Nc1ccc(C#N)cn1)N1CCCC1=O 71804208 UPZCLIPHQOEAMC-AWEZNQCLSA-N 286.335 1.539 30 40 CDEB COc1ccc(C[C@H](C)C/N=C(/N)N2CCOCC2)cc1 95976099 BLHZQQRIQHKWPP-ZDUSSCGKSA-N 291.395 1.521 30 40 CDEB CC(C)(C)OC(=O)[C@H](C#N)c1ccc([N+](=O)[O-])cn1 35567236 BQWLVUZTOGLWIG-SECBINFHSA-N 263.253 1.939 30 40 CDEB C[C@H](N[C@H]1CC(C)(C)OC1(C)C)C(=O)N(C)CCC#N 132647074 ZMMMQSWIWSVSFZ-RYUDHWBXSA-N 281.400 1.683 30 40 CDEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCSCC1 48791110 TUGUHBVKSYWCLF-LLVKDONJSA-N 276.361 1.901 30 40 CDEB C=CCOC[C@@H]1CN([C@@H]2CCOC2)Cc2ccnn2C1 96189047 CMTAPZIWXWOEBR-UKRRQHHQSA-N 277.368 1.306 30 40 CDEB C=CCNC(=O)[C@H](C)OC(=O)C1=Cc2ccccc2OC1 21978180 AWARIYBICXONNV-NSHDSACASA-N 287.315 1.696 30 40 CDEB N#Cc1ccc(N2C[C@H]3CCN(C4CCOCC4)[C@H]3C2)nc1 1889057312 PSGOIBIEMQUSAO-ZBFHGGJFSA-N 298.390 1.643 30 40 CDEB C=C(C)Cn1ccn(Cc2ccc(OC)cc2)c(=O)c1=O 2086949997 GEQFBKASNGWTOT-UHFFFAOYSA-N 286.331 1.643 30 40 CDEB C=C(C)Cn1ccn(-c2ccc3c(c2)OCO3)c(=O)c1=O 2087045649 JMKLRJVGRIZQTF-UHFFFAOYSA-N 286.287 1.304 30 40 CDEB Cc1ccc(S(=O)(=O)N=C2C=CC(=O)C=C2)cc1 189688 XJAHYKDHXYQYIH-UHFFFAOYSA-N 261.302 1.820 30 40 CDEB N#Cc1ccc(Cn2cc(-c3nnco3)ccc2=O)cc1 43241347 UMBXOXXTMDTLCN-UHFFFAOYSA-N 278.271 1.818 30 40 CDEB C=CC/N=C(/NCCCCCOC)N[C@@H](C)COC 78808861 FHPQWMGEZQVCHT-ZDUSSCGKSA-N 271.405 1.559 30 40 CDEB CN1CCC(=Nn2cnc3ccccc3c2=O)CC1 6792194 MYNXZPWFWHJSCY-UHFFFAOYSA-N 256.309 1.326 30 40 CDEB C=CCN1C(=S)S[C@H]2CS(=O)(=O)C[C@]21C 4304527 GOYSJHOZBCXPNR-IONNQARKSA-N 263.409 1.062 30 40 CDEB CCOCCCN/C(N)=N/C[C@H](C)N1CCC(C)CC1 69840969 NUWASPYWACYPQS-AWEZNQCLSA-N 284.448 1.438 30 40 CDEB C=CCn1c(SCc2ccn(C(C)C)n2)n[nH]c1=O 96469771 KEVZTAUIQCDIMF-UHFFFAOYSA-N 279.369 1.827 30 40 CDEB C=CCO[C@H]1C[C@@H]2CN(Cc3ccccn3)CCN2C1 96110683 JFGWDQKGGSGPOY-CVEARBPZSA-N 273.380 1.543 30 40 CDEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C=O 242722931 XYLQBQBCBZLWGN-QJPTWQEYSA-N 267.281 1.045 30 40 CDEB CCc1cnc(CCN=C(N(C)C)N(C)C)s1 252479499 BGKKPTTZUFNUTO-UHFFFAOYSA-N 254.403 1.727 30 40 CDEB Cc1noc([C@H](C)N2CCN(c3cc(C#N)ccn3)CC2)n1 29451609 RUWYQUQNMLFASN-NSHDSACASA-N 298.350 1.528 30 40 CDEB COc1cc(/C=N/n2cn[nH]c2=S)cc(OC)c1OC 3102113 MSSOUWSISDFBKD-MKMNVTDBSA-N 294.336 1.849 30 40 CDEB N#CCCCOC(=O)CNC(=O)c1ccc(Cl)cc1 21712672 UNSNELQEMMHQFL-UHFFFAOYSA-N 280.711 1.917 30 40 CDEB CC[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1N(C)C 89948339 VGTOQZODRUWDMY-CHWSQXEVSA-N 263.385 1.869 30 40 CDEB N#CCn1c(=O)n(-c2ccccc2)c(=O)c2sccc21 32094218 FGFHKDICEDEUOO-UHFFFAOYSA-N 283.312 1.737 30 40 CDEB N#CC1(NC(=O)CN2CCOc3ccccc32)CCCC1 32825385 VVYQUWDMSLZMNT-UHFFFAOYSA-N 285.347 1.838 30 40 CDEB CCCC(=O)N1CCC[C@@H]1C(=O)[C@@H](C#N)C(=O)NC(C)C 102944284 AIPKEVHXEOELQA-VXGBXAGGSA-N 293.367 1.011 30 40 CDEB C=CCN1C(=O)C(=O)N(Cc2cccc(F)c2)C1=O 10109430 CBISRRMRESTZHM-UHFFFAOYSA-N 262.240 1.303 30 40 CDEB C=CCNC(=O)c1cc2ncc(Br)cn2n1 2788889 ODKUAAVIZQOQJT-UHFFFAOYSA-N 281.113 1.408 30 40 CDEB O=C(Cc1ccccc1)NCC/C(O)=N/c1ncn[nH]1 23141077 SAIODGVTYDIRIN-UHFFFAOYSA-N 273.296 1.142 30 40 CDEB C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1cc2ccccc2o1 12906951 OYWJJRDEJPRXNV-SNVBAGLBSA-N 295.302 1.773 30 40 CDEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC1=NCCS1 9154902 BCDUEZPOTCVJDF-SECBINFHSA-N 275.333 1.545 30 40 CDEB CC#CCN(Cc1ccc(OC)cc1)S(C)(=O)=O 97144664 IZNLXUWVBXVQLW-UHFFFAOYSA-N 267.350 1.480 30 40 CDEB C=CCSCCNC(=O)N1C[C@H](C)O[C@H](C)C1 95991035 QTGFROPZFMCWBV-PHIMTYICSA-N 258.387 1.724 30 40 CDEB CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C#N)COC 218021666 MIIJULDGEAZMMF-MJBXVCDLSA-N 279.361 1.743 30 40 CDEB C/N=C(\NC)NCCc1cn(C)c2cc(C)ccc12 187120880 MEVRPIJAYPITGS-UHFFFAOYSA-N 258.369 1.824 30 40 CDEB CC(C)(C)N[C@@]1(C(=O)OC(C)(C)C)C=CC(=O)C1 47476147 ZRICYCGVHUNMPF-AWEZNQCLSA-N 253.342 1.984 30 40 CDEB N#Cc1cc(N)c(Cc2ccccc2)n1CC(N)=O 225857336 XUXCEXXCPNKOJQ-UHFFFAOYSA-N 254.293 1.018 30 40 CDEB C=CCn1c(S[C@@H]2CCCC[C@@H]2O)n[nH]c1=O 93904424 JOQANTCBVAGKNA-DTWKUNHWSA-N 255.343 1.153 30 40 CDEB C[C@@H](C(=O)n1ncc(C#N)c1N)N1CCCCCC1 96436223 XLLWEYMXMPUMOJ-JTQLQIEISA-N 261.329 1.242 30 40 CDEB CC(C)NC(=S)N/N=C/c1ccccc1OCC(=O)O 3282656 YUCFVMPRSXKHOD-VGOFMYFVSA-N 295.364 1.356 30 40 CDEB C=CCN1CCN(c2cc(N3CCCC3)ncn2)CC1 1148068971 UMBQLUIUWXUCQE-UHFFFAOYSA-N 273.384 1.385 30 40 CDEB C=CCOCc1ncn2c1CN(C(=O)C1CC1)CC2 2055713500 XJUYFVISPFUKGP-UHFFFAOYSA-N 261.325 1.338 30 40 CDEB N#Cc1ccc(N2CCN(C(=O)N3CCCCC3)CC2)nc1 40037424 WTRMZVVDDJTMSL-UHFFFAOYSA-N 299.378 1.681 30 40 CDEB C#CCN1CCC(C(=O)NCCN(C(C)C)C(C)C)CC1 50024179 OEDVJTSYLSXDIY-UHFFFAOYSA-N 293.455 1.567 30 40 CDEB Cc1cccc(-c2nc(C#N)c(N3CCNCC3)o2)c1 40165752 CGGMOZHQVYJDCC-UHFFFAOYSA-N 268.320 1.931 30 40 CDEB N#Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 100173568 CLFQIEKJOLDOEQ-ZDEQEGDKSA-N 266.256 1.001 30 40 CDEB C=CCNC(=O)COC(=O)CCC(=O)c1cccs1 5863958 JDUAJQRCYNGVQK-UHFFFAOYSA-N 281.333 1.556 30 40 CDEB Cn1c(N)nnc1SCCOc1ccc(CC#N)cc1 69771676 LBXAIBXEMOHOBQ-UHFFFAOYSA-N 289.364 1.634 30 40 CDEB CN1CCO[C@@H](C(=O)N(CCC#N)CCC(F)(F)F)C1 88219960 PYLNKQSHCWZVFY-SNVBAGLBSA-N 293.289 1.012 30 40 CDEB C=CCOC(=O)c1cc(NC)ccc1N1CCN(C)CC1 226278164 JVFGHPZLWDEZCU-UHFFFAOYSA-N 289.379 1.823 30 40 CDEB C#CC[C@@H](OC(=O)c1cccc(C(N)=O)n1)C(C)(C)C 97103246 JTBSLDOVKIIZLV-GFCCVEGCSA-N 274.320 1.775 30 40 CDEB N/C(=N/[C@H]1COc2ccccc21)N1CCSCC1 97377509 ULSRMCXCDLJTIM-NSHDSACASA-N 263.366 1.484 30 40 CDEB C=CCOC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1 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SCVJTHGVPKTBGF-UHFFFAOYSA-N 267.288 1.648 30 40 CDEB CC(C)(C)[C@H](O)CN1CCN(C[C@@H](C#N)CCC#N)CC1 69925231 HNNFUFMFAXDCMR-HUUCEWRRSA-N 292.427 1.455 30 40 CDEB C[C@@H](OCCC/N=C(/N)N1CCOCC1)c1ccccc1 97001215 QYDBVKRSPDJWAN-CQSZACIVSA-N 291.395 1.801 30 40 CDEB CN1C[C@@H](Nc2c(F)cc(C#N)cc2F)CCC1=O 84219793 SLIZWTDMYGZBLM-VIFPVBQESA-N 265.263 1.869 30 40 CDEB C[C@H](C(=O)N1CCOC[C@@H]1C#N)c1cccs1 98016464 MDHVCAQNLWTWAY-UWVGGRQHSA-N 250.323 1.603 30 40 CDEB CCOC(=O)[C@@H](C#N)Cc1ccccc1C(=O)OC 95921727 SUZBHVXGTJUXSX-LLVKDONJSA-N 261.277 1.719 30 40 CDEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NC1CC1 217440112 SUBRKKQYUFQBRT-UHFFFAOYSA-N 296.348 1.423 30 40 CDEB Cc1ccc(C(=O)O[C@H]2CCCC[C@@H]2C#N)c(=O)[nH]1 78612113 MALRWBKPSYGSEP-PWSUYJOCSA-N 260.293 1.923 30 40 CDEB C#CC[C@H](C)OC(=O)c1cc(-n2cccn2)ccn1 83788429 IWLZFJQBZUFITM-NSHDSACASA-N 255.277 1.836 30 40 CDEB O/N=C/c1ccc(-c2nn3c(/C=N/O)nnc3s2)cc1 41127190 WVKGHSPGBPSKNN-BYDSPXIWSA-N 288.292 1.469 30 40 CDEB C=CCO[C@H]1C[C@H]2CN(Cc3nccs3)CCN2C1 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CN(C)C(=O)[C@@H]1CCCN1c1ccc(C#N)cc1[N+](=O)[O-] 12644939 KOSGKJVLPSBIKU-LBPRGKRZSA-N 288.307 1.523 30 40 CDEB O=[N+]([O-])c1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1 4106456 VCVLJCHFJSSEDG-YAXRCOADSA-N 283.251 1.707 30 40 CDEB N=C1NNC(=N)C1=NNc1ccccc1C(F)(F)F 4477387 VBPVSPIXFUIMTG-UHFFFAOYSA-N 270.218 1.536 30 40 CDEB COC(=O)[C@@H](C)N1CCN(c2cccc(F)c2C#N)CC1 69590631 NVBYZQXEMGVEEN-LLVKDONJSA-N 291.326 1.381 30 40 CDEB C#CCNC(=O)c1cc(Br)ccc1F 19489048 ZRDFETYDAGBFBL-UHFFFAOYSA-N 256.074 1.951 30 40 CDEB CC(C)C[C@@H](C)OCCC(=O)N1CCOC[C@H]1C#N 88390863 HQRLZRQHEONIOK-CHWSQXEVSA-N 268.357 1.579 30 40 CDEB CC(=O)NCCCN(C)c1ccc([N+](=O)[O-])c(C#N)c1 95944318 OIMXWMCMZGSDLE-UHFFFAOYSA-N 276.296 1.429 30 40 CDEB CN(CCCc1n[nH]c(N)c1C#N)C(=O)CC1CCC1 95986033 AYZWIVOEBDAURV-UHFFFAOYSA-N 275.356 1.445 30 40 CDEB Cc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)o1 6549973 FEHDXEJACZWMGX-AWEZNQCLSA-N 278.308 1.799 30 40 CDEB CN(C)c1ccc(-n2cccc2/C=N/NC(N)=S)cc1 408952823 NBUBNKUOMMSMTF-MHWRWJLKSA-N 287.392 1.710 30 40 CDEB C/N=C(\NC)NCc1coc(-c2ccc(C)cc2)n1 72914277 SIVBDZDAHBOBRD-UHFFFAOYSA-N 258.325 1.945 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc[nH]1 226661529 IDVPYOMTLIJLIY-YKJUJAEASA-N 281.315 1.402 30 40 CDEB C=CCn1nc(-c2cccc(OC)c2)cc(C(=O)O)c1=O 225963120 ZLBVAMJOKMKGEI-UHFFFAOYSA-N 286.287 1.803 30 40 CDEB CC(C)(C)OC(=O)NC[C@@H](C=O)Cc1ccncc1 98095846 MTBLPAHUPOLEHE-LBPRGKRZSA-N 264.325 1.964 30 40 CDEB C=CCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(C)cc1 96181576 ZATMLICJNZHEPP-GJZGRUSLSA-N 288.347 1.196 30 40 CDEB N#Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2cc[nH]n2)s1 585123975 VZYKVTBUJJXOEX-BXKDBHETSA-N 288.332 1.603 30 40 CDEB COc1cc(Cl)c(/C=N\n2cnnc2)cc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c1nc(N2CCNCC2)c(C#N)c2c1CCCC2 6764284 FJAMIROQMIQLRF-UHFFFAOYSA-N 256.353 1.550 30 40 CDEB C=CCCOCC(=O)N1CCC(Nc2cccnn2)CC1 71863431 HCZHCKATNJHMHO-UHFFFAOYSA-N 290.367 1.472 30 40 CDEB C/N=C(\NC)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O 97020908 WWWFSXZJZOLPIF-SNVBAGLBSA-N 295.339 1.396 30 40 CDEB Cc1ccsc1CNC(=O)Cn1c(C)nc(C#N)c1C#N 97165537 OANBPIHTPZHZHE-UHFFFAOYSA-N 299.359 1.621 30 40 CDEB Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1cccc(C#N)c1 72332116 FAADPKWLHFQSIW-UHFFFAOYSA-N 285.263 1.610 30 40 CDEB C=CCN(CC(=O)OCC)c1cc(C)nc(COC)n1 95443200 GJAHJVMHWHIDJQ-UHFFFAOYSA-N 279.340 1.487 30 40 CDEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccco1 409408051 OSVDMVXRUNQMHC-FSZOTQKASA-N 256.261 1.421 30 40 CDEB N#Cc1ccc(C(=O)N2CC[C@H](Oc3cccnn3)C2)cc1 225413400 RXDPZNXMHKVDDD-AWEZNQCLSA-N 294.314 1.642 30 40 CDEB CN(C)c1ccc(-c2nc(O)[nH]c(=O)c2C#N)cc1 226762304 XZKAGYSJPOGNAG-UHFFFAOYSA-N 256.265 1.080 30 40 CDEB N/C(=N\Cc1ccccc1OC(F)F)NC1CC1 75126464 JZPPUXBRTYORLN-UHFFFAOYSA-N 255.268 1.855 30 40 CDEB N#C[C@H]1CC2(CCN1C(=O)c1ccccc1)OCCO2 5808673 YWXBZXLIVQMACV-CYBMUJFWSA-N 272.304 1.558 30 40 CDEB NC1=C(Br)C(=O)c2ccccc2C1=O 5026425 YUZPBTZDKHZAQZ-UHFFFAOYSA-N 252.067 1.631 30 40 CDEB CCCCOc1cccc(/C=N/N=C(\N)NO)c1 5784109 JEJRGAFRJSZGCI-NTEUORMPSA-N 250.302 1.493 30 40 CDEB CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccncc1 15924321 OLTLTHDETSSUIA-OVCLIPMQSA-N 273.296 1.736 30 40 CDEB Cc1nc2ccccc2nc1-c1[nH]nc(N)c1C#N 16265551 XFOGDWYMNYTSDS-UHFFFAOYSA-N 250.265 1.782 30 40 CDEB N=C1NC(=O)/C(=N\Nc2ccc(Br)cc2)S1 4293290 OCHFQNIXYMIIBU-RIYZIHGNSA-N 299.153 1.972 30 40 CDEB C=C(C)CNC(=O)Nc1ccc(-n2cnnn2)c(C)c1 156417687 NYJGLXBXCCKNPR-UHFFFAOYSA-N 272.312 1.668 30 40 CDEB C=CCN1CCO[C@@H]2CN(C(=O)C3(F)CC3)CC[C@@H]2C1 1565549938 KHOZJIUZUZFHPT-CHWSQXEVSA-N 282.359 1.224 30 40 CDEB Cn1c(-c2ccccn2)nn(Cc2ccccc2C#N)c1=O 206639224 YEFGRTISURNWOF-UHFFFAOYSA-N 291.314 1.564 30 40 CDEB CC(C)C[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)N(C)C 40536251 OJEQDHZCZGDECC-AWEZNQCLSA-N 287.363 1.791 30 40 CDEB C[C@H]1CN(CC(=O)Nc2sccc2C#N)[C@H](C)CO1 40501441 GMGFTIHFBMHRNJ-ZJUUUORDSA-N 279.365 1.667 30 40 CDEB C=CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)C2)c1 56337498 BIXSHQFSLKJORS-NSHDSACASA-N 274.320 1.668 30 40 CDEB Cc1cc(CNS(=O)(=O)CCCC#N)ccc1N(C)C 95404270 YZACYYOPBFQXTC-UHFFFAOYSA-N 295.408 1.784 30 40 CDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C2CC2)CC1 71836780 GQTKSTIDDRDQRT-ZDUSSCGKSA-N 299.374 1.632 30 40 CDEB C/C(=N\Nc1ccc(Cl)cc1)c1c(O)[nH]c(=O)[nH]c1=O 17146917 WUCMSZFUHSCSJP-OMCISZLKSA-N 294.698 1.258 30 40 CDEB C=CCN/C(=N\Cc1ccccc1)NCCc1nc(C)no1 84286695 BUFPKYHZFRTCIU-UHFFFAOYSA-N 299.378 1.842 30 40 CDEB Cc1cccc(NC(=O)C[N+]23CCN(CC2)CC3)c1C 21958000 ZFMRDMKFKFCKCH-UHFFFAOYSA-O 274.388 1.388 30 40 CDEB CCOC(=O)[C@H](CS)NC(=O)c1ccccc1 68605054 CGFMDRAZIAGORP-JTQLQIEISA-N 253.323 1.278 30 40 CDEB CC(C)O[C@H]1C[C@@H](/N=C(\N)N2CCOCC2)C1(C)C 195565318 BEVDECFMGFFMNV-NEPJUHHUSA-N 269.389 1.225 30 40 CDEB CCOC(=O)[C@@H]1CCCN([C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)C1 257345278 NCGYHLNQCPKBQZ-UXZLNJMQSA-N 280.368 1.890 30 40 CDEB CC1(C)OB(c2cc(F)cc(N)c2F)OC1(C)C 169996588 QKWVGDAAZHJCLH-UHFFFAOYSA-N 255.073 1.846 30 40 CDEB N#Cc1ccc(NC(=O)NCc2cccc(=O)[nH]2)cc1 95462239 DQRMZXLTFJDQOU-UHFFFAOYSA-N 268.276 1.568 30 40 CDEB C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O 5529684 CJLHTKGWEUGORV-HRSNZQSQSA-N 266.337 1.406 30 40 CDEB biogenic CCNC(=O)[C@@H](C)Nc1ccc(C#N)cc1[N+](=O)[O-] 8777168 UTEMBUVMIKLCLX-MRVPVSSYSA-N 262.269 1.403 30 40 CDEB N#Cc1cc2c(nc1SCC(N)=O)C1CCN2CC1 4623377 ZBELTDRLCCJILX-UHFFFAOYSA-N 274.349 1.228 30 40 CDEB Cc1ccccc1Cn1c(=O)c(C#N)cn(C2CC2)c1=O 31458419 HNEPIDHINOAISX-UHFFFAOYSA-N 281.315 1.573 30 40 CDEB Cc1nnc(N2CCC[C@@H](c3nncn3C)C2)c(C#N)c1C 42098396 PVGJHZBOZKWMJK-GFCCVEGCSA-N 297.366 1.478 30 40 CDEB Cc1ocnc1C(=O)[C@H](C#N)C(=O)Nc1ccccc1 105757087 APCCKXAJJCVWNJ-NSHDSACASA-N 269.260 1.944 30 40 CDEB Cc1cc(/C(O)=N/S(=O)(=O)Cc2ccon2)c(C)o1 78976566 PNDGISIAZAUIQO-UHFFFAOYSA-N 284.293 1.719 30 40 CDEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(C(=O)O)cc1 4085143 PGBCURJYMNUBCQ-ZDUSSCGKSA-N 298.302 1.854 30 40 CDEB C=CCN(CC=C)C(=O)CN[C@H](C)c1cn(C)nc1C 95462583 VNYDPVJFBZDLEJ-GFCCVEGCSA-N 276.384 1.580 30 40 CDEB Cc1ncc(CO)c(/C=N/c2ccc(C(N)=O)cc2)c1O 67240609 NFEHKTCXYHLNGU-CNHKJKLMSA-N 285.303 1.437 30 40 CDEB C[C@@]12C=C[C@@H](O1)[C@H](C(=O)O)[C@@H]2C(=O)Nc1ccccc1C#N 409379252 WGKDAJQBASKELD-IATRGZMQSA-N 298.298 1.541 30 40 CDEB CN(C)c1cc(C/N=C(/N)N2CCSCC2)ccn1 72272464 BYBCTSFDYBFHCU-UHFFFAOYSA-N 279.413 1.011 30 40 CDEB N#Cc1cc(N)ccc1Nc1ccc(S(N)(=O)=O)cc1 408712733 LVGSXRDTCVPOTR-UHFFFAOYSA-N 288.332 1.531 30 40 CDEB CCCCNc1nnc([C@@H](C#N)NC(C)=O)s1 72238756 FZCZPFWGHCYQJS-MRVPVSSYSA-N 253.331 1.451 30 40 CDEB C=CCn1nnnc1SCC1(O)CCC(C)CC1 96435745 HDMOOYFGHPQHNS-UHFFFAOYSA-N 268.386 1.892 30 40 CDEB COc1ccc(COC[C@H]2CO2)c(OC)c1OC 95096144 KSTRIHIQEPTBLX-JTQLQIEISA-N 254.282 1.628 30 40 CDEB O=S(=O)(/N=C(\O)c1cccn1C1CC1)N1CCCCC1 96499657 FGCPLNPFMHKRMO-UHFFFAOYSA-N 297.380 1.858 30 40 CDEB CN1CC[C@@H]2CCN(C(=O)c3cccc(CC#N)c3)[C@@H]2C1 95466535 YIRGTKZLMVPVKV-GDBMZVCRSA-N 283.375 1.919 30 40 CDEB N#Cc1ccc(C(=O)OC2CCN(C=O)CC2)cc1 97234691 QLMFAEUSMIVOGK-UHFFFAOYSA-N 258.277 1.336 30 40 CDEB CCc1nncn1CCNc1nccc(C#N)c1[N+](=O)[O-] 95414954 WSUIFLLIHXETIC-UHFFFAOYSA-N 287.283 1.127 30 40 CDEB COC(=O)C[C@]1(O)OC(c2ccc(Cl)cc2)=CC1=O 5526171 DBVZNDQTFOIXRA-ZDUSSCGKSA-N 282.679 1.532 30 40 CDEB CC(/C=N/Nc1cn[nH]c(=O)n1)=C\c1ccccc1 12635682 FUEJJKOIPRBIOV-XFUBVATKSA-N 255.281 1.666 30 40 CDEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(O)c1 169690742 AWWXQDIPSLZJHT-QIYCMDDBSA-N 296.326 1.923 30 40 CDEB C[C@H]1CO[C@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccccc4)[C@@]23C#N)O1 19875088 REWQZDRPRDZLII-RQWRSEQRSA-N 294.314 1.264 30 40 CDEB C=CCNC(=O)CSc1nc(C)c(CC)c(=O)[nH]1 5155383 NLOKDBQODYXSGA-UHFFFAOYSA-N 267.354 1.035 30 40 CDEB N#Cc1nccnc1N1CC[C@@H](COc2cnccn2)C1 2298187958 JJTKOJOESAIDLD-LLVKDONJSA-N 282.307 1.044 30 40 CDEB CN(Cc1ccc(C#N)cc1)c1ncnc2c1cnn2C 30523383 SHQFNWFYVPMHTL-UHFFFAOYSA-N 278.319 1.871 30 40 CDEB COCc1nn2c(=N)c(C#N)n[nH]c2c1-c1ccc(F)cc1 102748374 ZDHCKDOWMHOUPE-UHFFFAOYSA-N 298.281 1.361 30 40 CDEB COCC/N=c1/scc(C)n1/N=C/c1ccco1 103457965 DCILSBMKLUPKGF-BPFWAFMNSA-N 265.338 1.880 30 40 CDEB CCOCCN(C)C[C@H](O)COc1ccc(CC#N)cc1 93315876 MHEHSEQHLVGDNP-HNNXBMFYSA-N 292.379 1.461 30 40 CDEB COc1cc2c(cc1OC)C1=C(CCC2)C(=O)C(=O)O1 1594165 JUQAGZSCQQOEFI-UHFFFAOYSA-N 274.272 1.877 30 40 CDEB CC[C@@H]1CN(c2ccc(C#N)cn2)CCN1C[C@H](C)O 106840021 FCBIDSUTQZEPRF-GXTWGEPZSA-N 274.368 1.235 30 40 CDEB Cc1cc(C)n2nc(C(=O)Nc3ccc(C#N)cc3)nc2n1 2625581 MNSHCWPSFBVBOD-UHFFFAOYSA-N 292.302 1.865 30 40 CDEB N#C[C@@H]1C(=N)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccc(F)cc1 4945498 MEQXLKOKQIDFIW-IUCAKERBSA-N 298.281 1.166 30 40 CDEB COCCN(C(=O)[C@H](C)n1cccn1)c1ccc(C#N)cc1 76023208 FPXBZVDOTGVLEB-ZDUSSCGKSA-N 298.346 1.995 30 40 CDEB O=C(ON1C(=O)N[C@@H]2CCCC[C@@H]2C1=O)c1ccccc1 104370947 UGUTUIYEHYKGKO-NWDGAFQWSA-N 288.303 1.869 30 40 CDEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@@H]1C[C@H]1C 6640642 QHQPCIZCMMZYFN-BREBYQMCSA-N 252.314 1.240 30 40 CDEB CCN(CC#N)C(=O)[C@@H]1Oc2ccccc2O[C@H]1C 68915863 UNARPFROEXBLTJ-GXFFZTMASA-N 260.293 1.587 30 40 CDEB C=CCOC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 95966271 RDDIAUZJXZUUSY-JFGNBEQYSA-N 284.381 1.441 30 40 CDEB CS(=O)(=O)/N=C(\O)c1cccc2ncccc12 97034273 VXAQLXIIXIZKLP-UHFFFAOYSA-N 250.279 1.499 30 40 CDEB Cc1cc(C)c(CNC(=O)c2ccc(C#N)c(C)n2)c(=O)[nH]1 72277095 DWUBRTJLMYZRPU-UHFFFAOYSA-N 296.330 1.497 30 40 CDEB N#Cc1ccc(NCC2(O)CCOCC2)c(F)c1 72293774 BFMHNGNCYYDUOO-UHFFFAOYSA-N 250.273 1.651 30 40 CDEB CCOC(=O)C[n+]1c(N)sc2cc3c(cc21)OCO3 61968194 YVXIFNJZLUXSHW-UHFFFAOYSA-O 281.313 1.063 30 40 CDEB CCC(=O)[C@@H]1CCCCN1C(=O)c1cc(C#N)cn1C 195567737 TXUKRFDHLFKVIB-LBPRGKRZSA-N 273.336 1.871 30 40 CDEB Cc1ccoc1/C(O)=N/S(=O)(=O)c1cnc2n1CCC2 330032889 TWWBKIGTZBVBLK-UHFFFAOYSA-N 295.320 1.424 30 40 CDEB Cc1cc(S(=O)(=O)Nc2n[nH]cc2C#N)c(C)s1 91052533 NXYKGWNBRUEAFG-UHFFFAOYSA-N 282.350 1.761 30 40 CDEB CCN1CCC[C@@H]1CNc1ncnc2c1cnn2CCC#N 97200258 WZJLDHOMTKTUGM-GFCCVEGCSA-N 299.382 1.636 30 40 CDEB CC(C)Oc1ccc(S(=O)(=O)NC2(C#N)CC2)cc1 91052816 VFTTYVLMHIWWQT-UHFFFAOYSA-N 280.349 1.808 30 40 CDEB COc1cc(C#N)ccc1OCC(=O)NCC(F)(F)F 3439336 JPBKUCOUYBLPFF-UHFFFAOYSA-N 288.225 1.624 30 40 CDEB C=C(C)C(=O)N1C[C@@H]2OCCN(CC3CCCC3)[C@H]2C1 2056223535 QMLRXXLWYQPTGQ-GJZGRUSLSA-N 278.396 1.664 30 40 CDEB COC(=O)/C(O)=C/C(=O)c1cnn(-c2ccccc2)c1C 100946399 FQYWNAKYLBPBDX-ZSOIEALJSA-N 286.287 1.978 30 40 CDEB CN1CCN(CC#C[C@](C)(O)[C@H]2C[C@H]3C=C[C@H]2C3)CC1 101134590 NMRATWUQSMHHTO-QAETUUGQSA-N 274.408 1.200 30 40 CDEB COC[C@@H](C)NC(=O)[C@H](C#N)C(=O)C1CCCCC1 103502943 GQGMDCNFPPMAAK-ZYHUDNBSSA-N 266.341 1.427 30 40 CDEB