smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc(/C=C2/CN(C)C(=O)C2=O)ccc1O 1555812 IRSSPCVUYLQFJE-UITAMQMPSA-N 247.250 0.825 30 40 BCEB N#CCSc1nc(N)nc2nc[nH]c12 4430638 CQKOSDZVZIIFKR-UHFFFAOYSA-N 206.234 0.551 30 40 BCEB N#C[C@H](Nc1ncn[nH]1)c1ccc(O)c(O)c1 6828755 YAYAXMHPBZPUMP-ZETCQYMHSA-N 231.215 0.893 30 40 BCEB N#CCOC(=O)c1cccc(S(N)(=O)=O)c1 12505396 LOFQLHADYYGGAN-UHFFFAOYSA-N 240.240 0.014 30 40 BCEB OC[C@H](O)[C@@H](O)C/C=N/c1ccccc1 22000035 QXLHVPIMOYSNQR-WKRXVSLGSA-N 209.245 0.493 30 40 BCEB COC(=O)c1ccccc1/N=N\[C@@H](C#N)C(N)=O 100435732 GPDGSGCJLSVADY-FZPGPQOYSA-N 246.226 0.934 30 40 BCEB CCc1nn(C)cc1CN=C(NC)NC 92848711 UJYNCZBLNOQAKN-UHFFFAOYSA-N 209.297 0.277 30 40 BCEB Cc1cc(N(C)C)nc(-n2cnc(C#N)n2)n1 72237808 DMHMAAYOEXGTPH-UHFFFAOYSA-N 229.247 0.303 30 40 BCEB C=CCN1CCN(C[C@@H](C)O)[C@@H](CC)C1 72279750 YXXZHLQBSBEOQK-NEPJUHHUSA-N 212.337 0.949 30 40 BCEB CC1(C)CO[C@](NN)(C(F)(F)F)CC1=NN 19169634 TXEJUMYLNCHJQX-ZETCQYMHSA-N 240.229 0.470 30 40 BCEB N#Cc1ncn(CC(=O)NC2CCCCC2)n1 14143100 AEZTVCOIKFULIS-UHFFFAOYSA-N 233.275 0.599 30 40 BCEB C#C[C@H](O)OC(=O)c1ccccc1C(=O)O 16123555 WAUGKQWSQAUKPF-SECBINFHSA-N 220.180 0.493 30 40 BCEB O=C1NOC[C@H]1/N=C\c1cc(Cl)ccc1O 17312085 YVMIWVMSVCDFEX-JVSLFAAXSA-N 240.646 0.895 30 40 BCEB C#CCNC(=O)[C@H](C)N1CCN(C(C)C)CC1 45779632 UGAZFZVYTIPITH-LBPRGKRZSA-N 237.347 0.150 30 40 BCEB C#CCNC(=O)N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O 79098319 PTCPTWVMMRJEJT-DTWKUNHWSA-N 246.332 0.083 30 40 BCEB O=C[C@@H]1CC(=O)N(Cc2cccnc2)C1 95098433 BRWSRANXAFQOMY-SNVBAGLBSA-N 204.229 0.629 30 40 BCEB Oc1ccc(/C=N/c2nc[nH]n2)cc1O 100287214 FZMLZZCOUSWBFV-ONNFQVAWSA-N 204.189 0.967 30 40 BCEB C=CCN/C(=N/C)NCc1cnn(C)c1 195529945 PPGHZDREFMGLIV-UHFFFAOYSA-N 207.281 0.271 30 40 BCEB CCS(=O)(=O)C1(C#N)CCNCC1 217928840 RWFWXRCQXFFIJZ-UHFFFAOYSA-N 202.279 0.067 30 40 BCEB O=C(O)[C@H]1C=CC[C@H]2[C@H](O)C=CC(=O)[C@@H]12 4722331 IZTKKSDDRFMLJJ-QHOPCYEYSA-N 208.213 0.379 30 40 BCEB C=C1CSc2nc(=O)c3cn[nH]c3n21 11667076 GBUXIVHNYNUGRN-UHFFFAOYSA-N 206.230 0.696 30 40 BCEB N#CNC(=N)/N=C/c1ccc2c(c1)OCO2 16430987 XXQZGIFWQJXBRI-YIXHJXPBSA-N 216.200 0.840 30 40 BCEB C=CCNC(=O)NC(=O)CN1CCCCC1 16442087 FKGDKWFPQFZWPP-UHFFFAOYSA-N 225.292 0.484 30 40 BCEB N#CCCNC(=O)CN1CCSCC1 47992460 POHONFWTEPDUCR-UHFFFAOYSA-N 213.306 0.065 30 40 BCEB N#CCCn1nc([N+](=O)[O-])nc1Br 49538530 JDNZYJHFVZKKMM-UHFFFAOYSA-N 246.024 0.862 30 40 BCEB O=C[C@@H]1N=C(Cc2ccccc2)OC1=O 104321530 DFMDTBIGAWLCGW-VIFPVBQESA-N 203.197 0.752 30 40 BCEB C=CCOC[C@H]1NCCc2c1nnn2C 306129141 HVPQJTSYCCAAAO-MRVPVSSYSA-N 208.265 0.205 30 40 BCEB CN(CC#N)Cn1ncc(Cl)c(Cl)c1=O 58438162 VZCQKQWNTJPLBE-UHFFFAOYSA-N 247.085 0.963 30 40 BCEB N=C1NNC(=N)C1=NNc1ccccc1C(=O)O 4477407 KOPFKAZIDASMQL-UHFFFAOYSA-N 246.230 0.215 30 40 BCEB C=CCNC(=O)[C@H]1CC(=O)N(c2cnn(C)c2)C1 96192239 KKKARQJASWHREL-VIFPVBQESA-N 248.286 0.075 30 40 BCEB C=C(Cl)CN1CCS(=O)(=O)C[C@@H]1C 98012745 VEAFZWQAXQIGJU-QMMMGPOBSA-N 223.725 0.858 30 40 BCEB C#CCNC(=O)[C@H]1Cc2ccccc2O1 12976299 VKFXJCSCVUEBNK-LLVKDONJSA-N 201.225 0.740 30 40 BCEB Nc1nonc1N/N=C/c1ccc(O)cc1O 4320858 CSTKSASFOHCTKY-NYYWCZLTSA-N 235.203 0.509 30 40 BCEB O=C1NOC[C@H]1/N=C/c1cc(Cl)ccc1O 104372127 YVMIWVMSVCDFEX-UJFRQYFJSA-N 240.646 0.895 30 40 BCEB COC(=O)[C@@H](C#N)c1ccc(C#N)cn1 52507886 XXLPXBLMHYJODO-QMMMGPOBSA-N 201.185 0.733 30 40 BCEB C=CCN1CN(CCOC)CNC1=S 20503087 RMLUHPXNOUCGAC-UHFFFAOYSA-N 215.322 0.226 30 40 BCEB CN(C(=O)Cn1cnc(C#N)n1)C1CCCCC1 12791991 WQQMFVLMZQZGFT-UHFFFAOYSA-N 247.302 0.941 30 40 BCEB C#CCN/C(=N/CC)N[C@H]1C[C@@H]2CC[C@@H]1O2 195546233 UAOOXVKCICBQQY-DCAQKATOSA-N 221.304 0.495 30 40 BCEB Cc1ccc2c(c1)C(=O)[C@@H](C=O)C(=O)O2 575623577 LNFCTMOYYANVEO-MRVPVSSYSA-N 204.181 0.912 30 40 BCEB Cn1c(NN)nc(-c2cccs2)c(C#N)c1=O 163291 RIBAEUDYLJKJNG-UHFFFAOYSA-N 247.283 0.666 30 40 BCEB C=CCN(C#N)c1nc(N(C)C)nc(N(C)C)n1 200241 KTLOLZKIYLNVLF-UHFFFAOYSA-N 247.306 0.477 30 40 BCEB N#CC1(C#N)[C@H](c2ccccc2)[C@]1(C#N)C(N)=O 1643320 RJZFGCZHAAOOPV-GXFFZTMASA-N 236.234 0.813 30 40 BCEB C=C[C@@H](C)n1c(=O)c2c(ncn2C)n(C)c1=O 13283559 SRVSVOVATRJCSJ-SSDOTTSWSA-N 234.259 0.181 30 40 BCEB Cc1cc(N2CCNCC2)ncc1C#N 72223569 OAOAHFDAFKFCIL-UHFFFAOYSA-N 202.261 0.671 30 40 BCEB C#CCN(CC#CC)CCC(=O)N1CCOCC1 76089588 BOFSRSGQLYWVFS-UHFFFAOYSA-N 248.326 0.194 30 40 BCEB COCCOCCn1nc(C)c(C#N)c1N 97114888 IORJQFCKEHXGJT-UHFFFAOYSA-N 224.264 0.308 30 40 BCEB CN(C)c1ccnc(N2CC(C#N)C2)n1 575607915 RSLAGOJZCRWZEP-UHFFFAOYSA-N 203.249 0.502 30 40 BCEB C=CC[C@@](C#N)(NC(C)=O)C(=O)OCC 1683303 XDTDKHLOTPVRKN-JTQLQIEISA-N 210.233 0.524 30 40 BCEB C=CCNC(=O)c1cncc(C(=O)O)c1 1700395 ILDMEEXTNXGABW-UHFFFAOYSA-N 206.201 0.696 30 40 BCEB NCCCNC(=O)/C(=N\O)c1ccccc1 2257256 NNIWXDXAKGTSOI-UVTDQMKNSA-N 221.260 0.330 30 40 BCEB N#Cc1c(N)nc2c(c1C(=O)OCCO)CCC2 19848973 IBTUIFFXIKFDML-UHFFFAOYSA-N 247.254 0.173 30 40 BCEB C=CCNC(=O)C(=O)Nc1cccnc1OC 44902019 ZVOPCCWQVONMFQ-UHFFFAOYSA-N 235.243 0.331 30 40 BCEB N#CCN(C(=O)Cn1cccn1)C1CC1 65895108 JUEAJSHVCGISKB-UHFFFAOYSA-N 204.233 0.398 30 40 BCEB C=CCCN1CCO[C@@H](CC(=O)OC)C1 89400687 FYLWCKJCBSJTPO-JTQLQIEISA-N 213.277 0.826 30 40 BCEB CCN(CCC#N)C(=O)CSc1cn[nH]n1 95411472 XJYQUIOSRVKTKX-UHFFFAOYSA-N 239.304 0.659 30 40 BCEB CO[C@@H](C)C(=O)N(C)c1ncccc1C#N 96009561 KPFIDUZIVPRJNG-QMMMGPOBSA-N 219.244 0.951 30 40 BCEB O=S1(=O)NC/C(=N\O)c2sccc21 102296247 MYAHRAJJQGKKHJ-XBXARRHUSA-N 218.259 0.218 30 40 BCEB CN(C)C(=O)[C@H]1CCCN(C[C@H]2CO2)C1 242548695 LTOJWAYLLJYTGZ-UWVGGRQHSA-N 212.293 0.185 30 40 BCEB C=CCOC[C@@H]1NCCc2c1nnn2C 306129142 HVPQJTSYCCAAAO-QMMMGPOBSA-N 208.265 0.205 30 40 BCEB CCS(=O)(=O)[C@H]1CC[C@](C#N)(C=O)C1 217943379 RNRIAOQSOPZVKU-IUCAKERBSA-N 215.274 0.682 30 40 BCEB C#CCNC(=O)N[C@H]1CCC[C@@H]1n1ccnc1 81471822 DULCYIQUMFITKE-QWRGUYRKSA-N 232.287 0.909 30 40 BCEB NC(=S)N/N=C\c1ccc([N+](=O)[O-])o1 16892582 XWUHTDIIQSYUDH-BAQGIRSFSA-N 214.206 0.355 30 40 BCEB NNC(=S)N/N=C/c1ccc([N+](=O)[O-])s1 1683789 VRVLATBEMJSJSI-FPYGCLRLSA-N 245.289 0.328 30 40 BCEB Cc1ccc(/C=N/NC(=N)N)cc1[N+](=O)[O-] 6206166 LVXAJYMPVMIHTE-LFYBBSHMSA-N 221.220 0.720 30 40 BCEB C#CCNC(=O)c1ccc(=O)n(CCC)c1 85262433 OYRXYPUTCCWNDH-UHFFFAOYSA-N 218.256 0.621 30 40 BCEB CN1C/C(=N/O)[C@@H]2SC=C[C@@H]2S1(=O)=O 36720798 NGNRBJDLPOQUIH-UJAAABQSSA-N 234.302 0.090 30 40 BCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C#N)C=O 218007472 HAAGNKYXJUDNJQ-UTUOFQBUSA-N 249.291 0.906 30 40 BCEB CC(C)OC[C@H](O)Cn1cccc(C#N)c1=O 96489732 VLLMEBLWVKXVFM-LLVKDONJSA-N 236.271 0.506 30 40 BCEB Cc1ccc(/C=N/n2nnnc2N)s1 37734 RVHLNGFQGXNRDU-RUDMXATFSA-N 208.250 0.507 30 40 BCEB O=C(/C=N/O)Nc1cccc(C(=O)O)c1 236260 UEFHWQBEGYESBT-BJMVGYQFSA-N 208.173 0.783 30 40 BCEB CC1=Nn2c(/N=C(/C)O)nnc2NC(O)=C1 6591429 VDFHKQGGARZPGY-UHFFFAOYSA-N 222.208 0.935 30 40 BCEB N#Cc1cn(-c2ccc([N+](=O)[O-])cn2)nc1N 62151941 IPHNLMPIJIIEKD-UHFFFAOYSA-N 230.187 0.629 30 40 BCEB in-vitro N#Cc1cccc(N[C@H]2CCS(=O)(=O)C2)n1 80117186 RTTGSJQWFAACSO-VIFPVBQESA-N 237.284 0.552 30 40 BCEB C=CCCS(=O)(=O)N1CCC[C@H]1CO 95432950 IFJFAEPAXYGKJT-VIFPVBQESA-N 219.306 0.349 30 40 BCEB C#CCN1CCN(C(=O)[C@@H](C)CSC)CC1 109023060 IUDXBJKOZALGOS-NSHDSACASA-N 240.372 0.763 30 40 BCEB CCS(=O)(=O)C1(C=O)CCOCC1 217927254 RCJZDAWVNZUEBF-UHFFFAOYSA-N 206.263 0.169 30 40 BCEB CSc1nn(-c2ncccn2)c(N)c1C#N 8715353 UCBAHZWSVVVIFY-UHFFFAOYSA-N 232.272 0.838 30 40 BCEB C1[C@H]2[C@H]3O[C@@H]3[C@@H]1C13OC21[C@@H]1C[C@@H]3[C@H]2O[C@@H]21 100973470 YXKLDQKIAJPXQL-MSBXVADZSA-N 204.225 0.328 30 40 BCEB C=CCCN1CCN(CC(=O)OC)CC1 195579065 IHSORDBGLXFDSD-UHFFFAOYSA-N 212.293 0.353 30 40 BCEB OC[C@H](O)COCC#Cc1ccccc1 1760956 NBIMMRMSOYXUMR-LBPRGKRZSA-N 206.241 0.408 30 40 BCEB CC1(C)N=C2C(=[N+]1[O-])C(=O)CC/C2=N\O 5903044 BJYIIOHOQLMWOA-VZUCSPMQSA-N 209.205 0.322 30 40 BCEB C(=N/C12CN3CN(CN(C3)C1)C2)\c1ccccc1 19318803 XJJAJJYNNFLGLF-GIDUJCDVSA-N 242.326 0.664 30 40 BCEB N#Cc1cccnc1N1CCC(O)CC1 19478826 QKADXDYBWIDVGL-UHFFFAOYSA-N 203.245 0.914 30 40 BCEB N#Cc1cccc(CN2CCN(CCO)CC2)c1 22943234 PFCOUNVGHGOKQM-UHFFFAOYSA-N 245.326 0.668 30 40 BCEB C=C[C@H](CC(N)=O)NC(=O)OC(C)(C)C 72481989 JKAATTORSSOTFB-SSDOTTSWSA-N 214.265 0.941 30 40 BCEB CC(=O)CCN1C[C@@H]2CN=N[C@]2(C#N)C1 73258008 YZYMXILMEJGAOY-VHSXEESVSA-N 206.249 0.625 30 40 BCEB COc1cc(C(=O)NO)cc(OC)c1OC 1432265 PIULYJCFXUOXIV-UHFFFAOYSA-N 227.216 0.831 30 40 BCEB biogenic,in-vitro C=CCNC(=O)N[C@H](C(=O)O)[C@@H](C)CC 6440739 GNIYMSDHUQCLQC-YUMQZZPRSA-N 214.265 0.971 30 40 BCEB N/C(=N/Cc1ccc2c(c1)OCO2)NC1CC1 60394396 YNXWBGBWTKDTSK-UHFFFAOYSA-N 233.271 0.982 30 40 BCEB CCOc1nc(N)nc(OCC)c1C#N 223700985 UAKALGRUBBWUDW-UHFFFAOYSA-N 208.221 0.728 30 40 BCEB Cn1cc(C#CC(C)(C)O)c(C#CC(C)(C)O)n1 5379436 GNLHHPYUTMDRPS-UHFFFAOYSA-N 246.310 0.665 30 40 BCEB COC(=O)[C@@H](C)NC(=O)C1(C#N)CCCC1 44766602 NKDMAJVRLSTXKV-MRVPVSSYSA-N 224.260 0.748 30 40 BCEB N#Cc1cn(C2CCCC2)c(=O)nc1O 88304283 BHCMEKSCAJRTAW-UHFFFAOYSA-N 205.217 0.936 30 40 BCEB COC(=O)[C@H]1CN([C@@H](C)C#N)C[C@@H](C)O1 97086054 LSEGQFPQUKVULB-DJLDLDEBSA-N 212.249 0.161 30 40 BCEB CNC(=NCc1cccnc1-n1ccnc1)NC 195522635 DHUAWGZYNVAPDW-UHFFFAOYSA-N 244.302 0.562 30 40 BCEB Cc1ccc(/C=N/N=C(\N)c2nonc2N)cc1 4350357 DNXKFUDZLSUVEL-MKMNVTDBSA-N 244.258 0.700 30 40 BCEB NC(N)=N/N=C/c1ccc([N+](=O)[O-])s1 6567214 LIMHSTZRYMWFSE-YCRREMRBSA-N 213.222 0.264 30 40 BCEB N/C(=N\O)[C@H]1CN(Cc2ccccc2)CCO1 14000087 WXNVXEDYZMJYOG-LLVKDONJSA-N 235.287 0.634 30 40 BCEB in-vitro C=CCN1Cc2nc(NC)ncc2C1=O 46087122 JPIHPNKQVHNJNW-UHFFFAOYSA-N 204.233 0.660 30 40 BCEB N#Cc1cccc(S(=O)(=O)n2ccc(N)n2)c1 68590598 KTIWRUCGDRFTOG-UHFFFAOYSA-N 248.267 0.574 30 40 BCEB in-vitro CC#CCN1C(=O)N[C@@]2(CCSC2)C1=O 95961139 VOCMCDYFRDHMHH-SNVBAGLBSA-N 224.285 0.437 30 40 BCEB C=C(Br)CNC(=O)CCN 96523431 ODZAUOUEAUPUSH-UHFFFAOYSA-N 207.071 0.360 30 40 BCEB O=C1CNC(=O)/C1=C/NCCc1ccc(O)cc1 100463060 KUKFBBOSFRCHDP-YRNVUSSQSA-N 246.266 0.107 30 40 BCEB C=CCn1c([C@@H]2CCCO2)nn(C)c1=O 585650596 CBSZJEHEMCEGFM-QMMMGPOBSA-N 209.249 0.619 30 40 BCEB C=CCOC(=O)[C@H](C)OC(=O)[C@H](C)O 1688316 CPKMYVLHYLGADM-BQBZGAKWSA-N 202.206 0.028 30 40 BCEB C=CCOC(=O)[C@@H](C)OC(=O)[C@H](C)O 1688318 CPKMYVLHYLGADM-NKWVEPMBSA-N 202.206 0.028 30 40 BCEB O=S1(=O)C[C@@H](/N=C/c2ccccc2)[C@@H](O)C1 5899334 QLXOSZJYWPDUES-HPTVMLIKSA-N 239.296 0.263 30 40 BCEB CC[C@H](CN/C(N)=N/C1CC1)N1CCCC1 66245287 CEKXPLNXTIYIBB-LLVKDONJSA-N 224.352 0.928 30 40 BCEB C=CCNC(=O)N[C@H](C)C(=O)N(CC)CC 69967741 CCIURVGHGXSAOW-SECBINFHSA-N 227.308 0.729 30 40 BCEB N#Cc1nccnc1NC[C@H]1CCOCO1 89884766 NTSFJRISILFIEC-MRVPVSSYSA-N 220.232 0.523 30 40 BCEB CO[C@@H]1C(=O)N(c2ccccc2)[C@H]1C=O 218279967 KCVWZXCIDCVTFD-UWVGGRQHSA-N 205.213 0.616 30 40 BCEB N/C(Cn1nnc(-c2ccccc2)n1)=N/O 13116570 CNAGUJIWUCFBHY-UHFFFAOYSA-N 218.220 0.087 30 40 BCEB CCOC(=O)[C@@H]1C(=S)N=C(O)[C@@H]1C#N 1617895 GZKWJSCSZYCNDT-UHNVWZDZSA-N 212.230 0.603 30 40 BCEB CCS(=O)(=O)ON=C1C=CC(=O)C=C1 3074080 RPRFOJBCPICZHV-UHFFFAOYSA-N 215.230 0.404 30 40 BCEB COC(=O)c1ccc(/C=N/NC(N)=S)cc1 5719968 RDLMTBKBBHRXDD-WUXMJOGZSA-N 237.284 0.640 30 40 BCEB COc1ccc(CC(=O)NO)cc1OC 19427910 JMWDSMZLYCAHKA-UHFFFAOYSA-N 211.217 0.752 30 40 BCEB in-vitro CN(C)/C=N\CCNc1ccc([N+](=O)[O-])cn1 104147207 KMRSOZZRJODKGC-FLIBITNWSA-N 237.263 0.992 30 40 BCEB CN(C)c1ccc(C(=O)NO)cc1[N+](=O)[O-] 226289694 YKYVKURRNDRPBV-UHFFFAOYSA-N 225.204 0.780 30 40 BCEB CN(C)/C=C1\C(=O)ON=C1c1ccncc1 1400677 MYHBZLZROWKNII-CLFYSBASSA-N 217.228 0.788 30 40 BCEB O=C(COc1ccccc1)NC[C@@H]1CO1 95097023 QKNRKOKJNUBAGL-SNVBAGLBSA-N 207.229 0.580 30 40 BCEB CO[C@@H]1C(=O)N(c2ccc(C)cc2)[C@@H]1C=O 218280349 GYYBNQSUOXOKHR-MNOVXSKESA-N 219.240 0.924 30 40 BCEB COc1ccc(C(=O)N2CC[C@@H]3O[C@H]3C2)cn1 242620210 PYDQCXNMOPXRSR-UWVGGRQHSA-N 234.255 0.704 30 40 BCEB N#Cc1ccc(N2CC[C@@](F)(C(N)=O)C2)nc1 1888835109 QDJYMHSAJMOJQY-NSHDSACASA-N 234.234 0.357 30 40 BCEB N#Cc1c[nH]c(=O)c(I)c1 29753704 DULWGPPUDDROTD-UHFFFAOYSA-N 246.007 0.851 30 40 BCEB CCOC(=O)/C(=N/O)C(=O)c1ccncc1 104369702 WDGFHWSHYIIWQR-XYOKQWHBSA-N 222.200 0.658 30 40 BCEB C=CCn1c(=O)oc(=O)c2ccc(C)nc21 39646166 KBMPSNMXDPIITC-UHFFFAOYSA-N 218.212 0.844 30 40 BCEB Cc1cc(NC(=O)Cn2cnc(C#N)n2)no1 14143352 XAVOMCWPMLTSMS-UHFFFAOYSA-N 232.203 0.085 30 40 BCEB CN/C(N)=N/CC(=O)N1CCc2ccccc21 76105751 LEOZDPOIOHGHCW-UHFFFAOYSA-N 232.287 0.110 30 40 BCEB C=CCCS(=O)(=O)NC[C@H]1CCCN1C 195578769 KVWBXVQDPJEBOD-SNVBAGLBSA-N 232.349 0.576 30 40 BCEB CC1(C)OB(c2ncc(F)cn2)OC1(C)C 206100742 LKOGMTGFHXEFPW-UHFFFAOYSA-N 224.044 0.915 30 40 BCEB O=C(O)CC[C@H](N=C(S)S)C(=O)O 5828392 SAOZKHJCFQSMFB-VKHMYHEASA-N 223.275 0.520 30 40 BCEB CCOC(=O)CN/N=C/c1ccc(O)cc1O 1797869 DKSNDMYCRRNJGB-WUXMJOGZSA-N 238.243 0.584 30 40 BCEB CC1(C)C[C@](C)(O)[C@H]([n+]2ccccc2)C(=O)N1 6591217 MJLFGXCVJUTUTE-MFKMUULPSA-O 235.307 0.565 30 40 BCEB C#CCN(CC(=C)Cl)[C@H]1CCS(=O)(=O)C1 89893904 IXTPNURIIOPPNV-JTQLQIEISA-N 247.747 0.861 30 40 BCEB C=CCN1C[C@@H]2CN(C(=O)[C@H]3C[C@@H]3C)C[C@@H]2C1=O 96080637 UBVZDNMBGQUGHN-USZNOCQGSA-N 248.326 0.745 30 40 BCEB C#CCNC(=O)[C@H]1CCN1C(=O)c1ccccc1 97134207 DKBYIWNIPPTFKC-GFCCVEGCSA-N 242.278 0.651 30 40 BCEB COC(=O)C1=C[C@@H]2O[C@@H]2[C@@H](OC(C)=O)C1 136177590 CAHCTLXUBYFEJL-XHNCKOQMSA-N 212.201 0.189 30 40 BCEB in-vitro C=CCN(C)C(=O)NCCc1cnn(C)c1 153934009 XEJGDVMLMCVGNT-UHFFFAOYSA-N 222.292 0.790 30 40 BCEB N#Cc1nc(/N=N/N2CCOCC2)[nH]c1C#N 1414514 OIWLLTAVZVIVIV-CCEZHUSRSA-N 231.219 0.484 30 40 BCEB O=[N+]([O-])c1cccc(/C=N/OCCO)c1 1884501 CSQSNKLXZARUKS-JXMROGBWSA-N 210.189 0.938 30 40 BCEB N#CCOC(=O)c1ccc(-n2cncn2)nc1 25957228 DNWYBRPQJDALOU-UHFFFAOYSA-N 229.199 0.343 30 40 BCEB C=CCNC(=O)N1CCC[C@H](C2OCCO2)C1 69292849 QXVFPTGPGZJHLP-JTQLQIEISA-N 240.303 0.967 30 40 BCEB C=CCOCCCC(=O)N1CCOC[C@@H]1C#N 78997523 LYZOUFHAMVSBTN-NSHDSACASA-N 238.287 0.720 30 40 BCEB N/C(=N\O)C1(COC2CCOCC2)CC1 217796282 UXLRCAIYYWCJSB-UHFFFAOYSA-N 214.265 0.709 30 40 BCEB O=C1C[C@H](C(=O)/C=C\c2ccco2)C(=O)N1 604970822 BERSEBSQLAFBMZ-TUUFMJSCSA-N 219.196 0.525 30 40 BCEB N#Cc1cn(OCc2ccccc2)c(=O)nc1O 338796 UOHHLVIQFQTRMZ-UHFFFAOYSA-N 243.222 0.449 30 40 BCEB Nn1cnnc1N/N=C/c1ccccc1[N+](=O)[O-] 6222264 LEYDGVHCTIECTP-VZUCSPMQSA-N 247.218 0.346 30 40 BCEB N#Cc1cccnc1N1CCN(CCO)CC1 14007838 PXVIXXKRIPFJGL-UHFFFAOYSA-N 232.287 0.068 30 40 BCEB in-vitro N#CCn1ccn(-c2cccc(F)c2)c(=O)c1=O 22723455 SIRAMEYVKIDUOR-UHFFFAOYSA-N 245.213 0.662 30 40 BCEB CSc1nc(O)c(C#N)c(N)c1C#N 36719681 ORQSBLCFOPDOLA-UHFFFAOYSA-N 206.230 0.835 30 40 BCEB C[C@H]1C[C@@H]2OC(=N)[C@@]1(C#N)C2(C#N)C#N 5822557 LVPLGJCWQLAVSY-BYULHYEWSA-N 200.201 0.946 30 40 BCEB CCOC(=O)[C@H]1C(S)=NC(=O)[C@H]1C#N 5831371 GZKWJSCSZYCNDT-CRCLSJGQSA-N 212.230 0.174 30 40 BCEB CCCn1c(=O)c(C#N)cn(CC)c1=O 12799289 TXNFQFWSXQDIPW-UHFFFAOYSA-N 207.233 0.312 30 40 BCEB CC1CCC(NC(=O)Cn2cnc(C#N)n2)CC1 21914293 YIJZDDWRTVZZQN-UHFFFAOYSA-N 247.302 0.845 30 40 BCEB C=CCN(CCCC(=O)OC)CCC(=O)OC 22062549 HBXPGHNYQPUZQS-UHFFFAOYSA-N 243.303 0.991 30 40 BCEB in-vitro N#C[C@@H]1CNC[C@]12C(=O)Nc1ccccc12 83255178 OWISKWPQNNOZGG-PELKAZGASA-N 213.240 0.619 30 40 BCEB in-vitro O=C(c1cncc(F)c1)N1CC[C@H]2O[C@H]2C1 95097620 BVBGRWZUYXVMDJ-ZJUUUORDSA-N 222.219 0.834 30 40 BCEB C[C@H]1C[C@H](CO)C[C@@]1(C#N)S(C)(=O)=O 96532294 REQWKYIMUGQBID-CIUDSAMLSA-N 217.290 0.332 30 40 BCEB COC(=O)C#CI 1857795737 WSDSEADFMFOUEZ-UHFFFAOYSA-N 209.970 0.555 30 40 BCEB O=C(/C=C\c1ccccc1)C/C(=N/O)C(=O)NO 5485949 CPDQYBLQNONGSD-FICPNTFISA-N 248.238 0.995 30 40 BCEB NCCSCc1csc(N=C(N)N)n1 5670262 JFINSZHXZPNADJ-UHFFFAOYSA-N 231.350 0.240 30 40 BCEB CS(=O)(=O)O[C@@H]1CCO[C@]2(CCOC2)C1 34456080 CNCASEQWNHLYAK-RKDXNWHRSA-N 236.289 0.301 30 40 BCEB CC(=O)C(C(N)=O)=C1SCCS1 51329877 LIIYLMZWDOPGKA-UHFFFAOYSA-N 203.288 0.752 30 40 BCEB COC(=O)[C@H](C#N)c1ccc(C#N)cn1 52507889 XXLPXBLMHYJODO-MRVPVSSYSA-N 201.185 0.733 30 40 BCEB C=CCCS(=O)(=O)N1CC(N(C)C)C1 96010033 YGRHEFHOLCZINI-UHFFFAOYSA-N 218.322 0.138 30 40 BCEB C=C(Cl)CN1CCNC(=O)[C@H]1CC 98012666 DPPUQTBTOAPVSQ-MRVPVSSYSA-N 202.685 0.949 30 40 BCEB O=c1[nH]cc(/N=C\c2cccnc2)c(=O)[nH]1 100438492 LIYDZORDLWQLIQ-XGICHPGQSA-N 216.200 0.209 30 40 BCEB N#Cc1ccncc1N1CCCNCC1 106880859 VHSJHSYCQUFVAL-UHFFFAOYSA-N 202.261 0.753 30 40 BCEB COCC[C@@H](N)B1OC(C)(C)C(C)(C)O1 202642790 YITNOZXVBRPRMN-MRVPVSSYSA-N 215.102 0.982 30 40 BCEB Cc1[nH]c(NC(=O)C(=O)O)c(C#N)c1C 1565381 HBYLQPFRWBQKQI-UHFFFAOYSA-N 207.189 0.526 30 40 BCEB N=C(N/N=C\c1c[nH]c2ccccc12)N[N+](=O)[O-] 5758171 WTOCSOFLANOKGI-MLPAPPSSSA-N 246.230 0.807 30 40 BCEB CC(=O)/C=C1\C(=O)Nc2ncccc2C1=O 33677385 RKTYMAGYJKDGNF-YVMONPNESA-N 216.196 0.732 30 40 BCEB N#Cc1cn(Cc2ccco2)c(=O)[nH]c1=O 169571 DTOWHOLOGOKQHG-UHFFFAOYSA-N 217.184 0.050 30 40 BCEB CC(=O)/C(C)=N/Nc1nc(C)cc(=O)[nH]1 17352405 JFEUYMSJSULWRT-WUXMJOGZSA-N 208.221 0.455 30 40 BCEB CCSc1nc2nnc(C#N)c(N)n2n1 72236083 BNMFQDHAOOUOJQ-UHFFFAOYSA-N 221.249 0.085 30 40 BCEB CCOC[C@]1(C#N)C[C@@H]1S(=O)(=O)CC 217966062 IURFYNBUSAYJOF-DTWKUNHWSA-N 217.290 0.740 30 40 BCEB CN1CCN(c2cncc(C#N)c2)CC1 1776009563 IXWRDZXAJZGJNK-UHFFFAOYSA-N 202.261 0.705 30 40 BCEB C#CCNC(=O)COC(=O)c1ccc(C)nc1 22474304 JEGYGFCKGGRZSE-UHFFFAOYSA-N 232.239 0.296 30 40 BCEB O=[N+]([O-])c1cccc(/C=N/Nc2nnn[nH]2)c1 3898311 MOBPXYNVDCHCSQ-WEVVVXLNSA-N 233.191 0.554 30 40 BCEB CC#CCN1C[C@@H](C)O[C@@H](C(=O)OC)C1 84670775 YZYXSVMJWCGRSY-NXEZZACHSA-N 211.261 0.272 30 40 BCEB C#CCNc1ncc([N+](=O)[O-])c(NCC#C)n1 5000450 BLAYAMWHPMFBJQ-UHFFFAOYSA-N 231.215 0.475 30 40 BCEB C#CCN1c2ccccc2N(C)S1(=O)=O 240122651 WFCOKBOPIKZQLO-UHFFFAOYSA-N 222.269 0.821 30 40 BCEB COc1cccc(/C=N/c2nn[nH]n2)c1O 8210700 IKCHAGMZKFRPPR-BJMVGYQFSA-N 219.204 0.665 30 40 BCEB N#CC[C@H](O)CNC(=O)c1ccccc1 1671850 HUWKXUIVXXMPDB-JTQLQIEISA-N 204.229 0.691 30 40 BCEB CCOC(=O)/C(=N\O)C(=O)c1ccncc1 17311025 WDGFHWSHYIIWQR-WQLSENKSSA-N 222.200 0.658 30 40 BCEB C#CCNC(=O)NCc1cccnc1OC 32794886 NCKUFZXHSOIILG-UHFFFAOYSA-N 219.244 0.523 30 40 BCEB N#CCN1CCCC[C@@H]1C(=O)N1CCOCC1 66892813 JXATWQZQWGWBGV-LLVKDONJSA-N 237.303 0.223 30 40 BCEB N#CCN1CCN(c2ncc(Cl)cn2)CC1 93537853 TWFYRQJSIDXBOO-UHFFFAOYSA-N 237.694 0.776 30 40 BCEB Cc1nc(N2CCNCC2)ccc1C#N 35067451 SKROBZLZAKOOAH-UHFFFAOYSA-N 202.261 0.671 30 40 BCEB CN1CCN(c2ccc(N)c(C#N)n2)CC1 40447834 WLVLQFLQTRCMMC-UHFFFAOYSA-N 217.276 0.287 30 40 BCEB C/N=C(/N)NC[C@@H](c1cccs1)N(C)C 68467059 FJKAPDROIXYWKI-QMMMGPOBSA-N 226.349 0.885 30 40 BCEB Cc1ccn2cc(C(=O)NCC#N)nc2c1 69348755 KRBKBAULNPYXTD-UHFFFAOYSA-N 214.228 0.896 30 40 BCEB C=C(Cl)Cn1nc(COC)oc1=O 83915024 ZVYKUVSCTKWNAH-UHFFFAOYSA-N 204.613 0.735 30 40 BCEB N#Cc1cccc(N2C[C@@H](C(=O)O)OC2=O)c1 84514401 ZBGYZIUFACADKW-VIFPVBQESA-N 232.195 0.968 30 40 BCEB N#C[C@]12C[C@]1(C#N)C(N)=N[C@@]21OCCS1 100215398 XJYOKVWHZILKKR-DJLDLDEBSA-N 220.257 0.198 30 40 BCEB N=C(N)N/N=C/c1ccc(C(=O)O)cc1 1694943 RAQABEGPTYMRTN-LFYBBSHMSA-N 206.205 0.202 30 40 BCEB NC(N)=NC(=O)N1CCc2ccccc21 6476220 KPHCAZJMOLDHLC-UHFFFAOYSA-N 204.233 0.443 30 40 BCEB C/C(C[C@@H]1C[C@H](C)OC1=O)=N\NC(N)=S 8691048 SONUJDJSQFKHDW-PHCUEWNPSA-N 229.305 0.537 30 40 BCEB O=C(/C=C\c1ccccc1)C/C(=N\O)C(=O)NO 17142031 CPDQYBLQNONGSD-JOQAGRFJSA-N 248.238 0.995 30 40 BCEB C=CCOC(=O)[C@H](CO)NC(=O)OC(C)(C)C 22052899 UXCJZSOZYIDKFL-QMMMGPOBSA-N 245.275 0.601 30 40 BCEB in-vitro N#CCCN1CCC[C@@H](c2ccnn2CCO)C1 89885070 KACLBCDOXLGFHW-GFCCVEGCSA-N 248.330 0.968 30 40 BCEB C[C@@H]1CN/C(=C\C(=O)c2cccs2)C(=O)N1 103815397 OOQJHWCJJNFHKE-BESBCXERSA-N 236.296 0.923 30 40 BCEB COCCN/C(N)=N/CCOc1ccccc1 195529757 HPVZWVPPFTYQDF-UHFFFAOYSA-N 237.303 0.616 30 40 BCEB CN(c1ncccc1C#N)[C@@H]1CC[C@H]1O 585298301 SXSAKTZJFWKPOP-NXEZZACHSA-N 203.245 0.913 30 40 BCEB C=CCNC[C@H]1O[C@H](OC)[C@@H]2OC(C)(C)O[C@@H]12 5024053 LGBOXHJCVMWFNE-YTWAJWBKSA-N 243.303 0.653 30 40 BCEB Cn1/c(=N\N=C(N)N)ccc2ccccc21 6523783 BHUQWXAHEYTYPY-UVTDQMKNSA-N 215.260 0.267 30 40 BCEB N#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccccc1 6618391 OQZXKNZMZLJHFL-IUCAKERBSA-N 231.280 0.872 30 40 BCEB O=c1c2ccccc2cnn1C[C@@H]1CO1 22170313 MYBGXCJNDKKEGX-SECBINFHSA-N 202.213 0.795 30 40 BCEB in-vitro CC(C)[C@H](NC(=O)[C@@H](C)S)C(=O)O 65743188 LPQVCURJKWLHLV-RITPCOANSA-N 205.279 0.530 30 40 BCEB in-vitro C#CC[C@@H](NC(=O)CCc1ccc(C)o1)C(N)=O 95441590 OSGFVVUYNHZHBV-LLVKDONJSA-N 248.282 0.514 30 40 BCEB COC(=O)CN(CC#N)C(=O)CC(C)C 96414482 VBPGQEDIOCPROC-UHFFFAOYSA-N 212.249 0.558 30 40 BCEB N#Cc1cccc(S(N)(=O)=O)c1Cl 238626930 SWRPVEINEBNVEQ-UHFFFAOYSA-N 216.649 0.859 30 40 BCEB Oc1nncc(N/N=C/c2cccnc2)n1 3946759 IOMQKFHHJUCVLC-VZUCSPMQSA-N 216.204 0.418 30 40 BCEB C=CCON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 16513710 WQQGUJNCHYVEPU-JXUBOQSCSA-N 219.240 0.911 30 40 BCEB N/C(=N/C[C@@H]1COc2ccccc2O1)NC1CC1 68467050 HSXAKCLVVVBXLW-SNVBAGLBSA-N 247.298 0.893 30 40 BCEB CCOCCC/N=C(/NC)NC[C@@H]1CCCO1 72283308 UOKNHIODHPHFCO-NSHDSACASA-N 243.351 0.757 30 40 BCEB C#C[C@@H](C)OC(=O)c1ccc(C(N)=O)cc1 76090899 WOWHVBUHZBIJAM-MRVPVSSYSA-N 217.224 0.964 30 40 BCEB CSC[C@H](CCO)Nc1nccnc1C#N 96419497 AZWZZJJFHXULDA-QMMMGPOBSA-N 238.316 0.874 30 40 BCEB C#CCN(CC#CC)S(=O)(=O)c1cccnc1 96428578 QLZBPUZWTZMAKG-UHFFFAOYSA-N 248.307 0.729 30 40 BCEB CN1[C@@H]2CC[C@@H]1CC(OS(C)(=O)=O)C2 100012880 JDDPSVBBPCQWAL-HTQZYQBOSA-N 219.306 0.588 30 40 BCEB N#CCCN(CCN1CCOCC1)CC1CC1 81043745 KBGOWYWNPSXRIE-UHFFFAOYSA-N 237.347 0.944 30 40 BCEB N#CCSc1ncnc2c1cnn2CCO 1891275 YNCOLMSSAXSHFD-UHFFFAOYSA-N 235.272 0.434 30 40 BCEB C=CC(=O)N(CCC#N)CCN1CCOCC1 37834200 AMIQGWQVUDBCOC-UHFFFAOYSA-N 237.303 0.247 30 40 BCEB C/N=C(\NC)NCCc1ccc(O)cc1 58246659 GFVOTOAVNRQRSQ-UHFFFAOYSA-N 207.277 0.730 30 40 BCEB COc1cccc(/C=N/N=C(N)N)c1OC 5640621 MBBVCAXPOIMXDG-AWNIVKPZSA-N 222.248 0.311 30 40 BCEB C=CCNC(=O)[C@H](C)N1C[C@H](C)O[C@@H](C)C1 52634471 MHYWOAQZKJWRPZ-DCAQKATOSA-N 226.320 0.786 30 40 BCEB O=[N+]([O-])c1ccc(/C=C/C=N/NCCO)o1 1689934 VLCYXYXEEONTEU-WYAOVLDQSA-N 225.204 0.769 30 40 BCEB C/C(=N\Nc1ncnc2ccccc12)C(N)=O 4536986 IMLJRYCDZDWVOE-VIZOYTHASA-N 229.243 0.903 30 40 BCEB O=S1(=O)C[C@@H](O)[C@@H](/N=C/c2ccccc2)C1 5899375 QLXOSZJYWPDUES-GNAUDSRASA-N 239.296 0.263 30 40 BCEB C/N=C(/NC)NC[C@H]1CC(=O)Nc2ccccc21 97012270 XCESYPSLKNGVBI-SECBINFHSA-N 246.314 0.907 30 40 BCEB O=C1NCCN1/N=C/c1ccc([N+](=O)[O-])o1 1803 VSVAVMVWTLLTCH-BJMVGYQFSA-N 224.176 0.547 30 40 BCEB in-man O=C(NC[C@@H]1CCCO1)c1ccc(/C=N/O)nc1 13123446 CBNJCZLIBCNXFP-BXRZMRDGSA-N 249.270 0.799 30 40 BCEB NC(=S)N/N=C\c1ccc(O)c(C(=O)O)c1 44459804 RRSMRGHGLHLYFX-WCIBSUBMSA-N 239.256 0.258 30 40 BCEB Cn1ncc(Br)c1C#CC(=O)O 72209913 WVHOOQOSPZVFFI-UHFFFAOYSA-N 229.033 0.619 30 40 BCEB C#CCCOC(=O)[C@@](C)(NC(C)=O)C1CC1 84752725 WVJOHTDKJRONFL-LBPRGKRZSA-N 223.272 0.858 30 40 BCEB CCn1cc(C#N)c(=O)n(CC2CCC2)c1=O 96430129 VCEBUKYQJJUGRI-UHFFFAOYSA-N 233.271 0.702 30 40 BCEB C[C@H](C#N)CNC(=O)N1CC[C@H](O)C(C)(C)C1 336500036 YALCTKAKVFHPBV-ZJUUUORDSA-N 239.319 0.948 30 40 BCEB CN(C)C(=O)ON1C(=O)c2ccccc2C1=O 480247 YDQJZKAJMUDYRU-UHFFFAOYSA-N 234.211 0.896 30 40 BCEB COC1=CC(=O)C(CCC(C)=O)=CC1=O 1588661 NDZQDGKAUJTDKY-UHFFFAOYSA-N 208.213 0.964 30 40 BCEB COC1=C[C@](O)(CC(N)=O)c2ccccc2C1=O 2041582 NRMAGJAQTXUFRD-ZDUSSCGKSA-N 247.250 0.476 30 40 BCEB CCO/C(C)=N\c1nc(C)[nH]c1C(N)=O 17061505 NYMHFJHPZPMFLF-MLPAPPSSSA-N 210.237 0.903 30 40 BCEB N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@H]1C=C[C@@H]2CC1 17248998 FAGSLJFCHIOLDZ-VVJJBPBLSA-N 227.223 0.259 30 40 BCEB CC1(C)N=C(N)N=C(N)N1c1cccc(C#N)c1 17428337 NCLZDLNUFXETQQ-UHFFFAOYSA-N 242.286 0.744 30 40 BCEB N#C[C@H](c1ccccn1)N1CCOCC1 19933932 OJMXBAFOIQQMMJ-LLVKDONJSA-N 203.245 0.978 30 40 BCEB COC(=O)c1ccc(C(=O)O/N=C(\C)N)cc1 32625230 CGIDGCBDNSSSCL-UHFFFAOYSA-N 236.227 0.922 30 40 BCEB C[C@H](CC#N)NC(=O)c1ccc[nH]c1=O 64346364 LCUWSAASIWHIEQ-SSDOTTSWSA-N 205.217 0.407 30 40 BCEB CC(C)[C@H](NC(=O)[C@H](C)S)C(=O)O 65743189 LPQVCURJKWLHLV-WDSKDSINSA-N 205.279 0.530 30 40 BCEB in-vitro Cc1ccc([C@@H](NN=C(N)N)[P@@H](=O)O)cc1 4285389 SNZCQHCDDUOMCH-QMMMGPOBSA-N 242.219 0.239 30 40 BCEB Cc1csc(NC(=O)Cn2cnc(C#N)n2)n1 12898012 VJPXHMMAZZJIOE-UHFFFAOYSA-N 248.271 0.553 30 40 BCEB NC(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2 17252884 BMNHUFTVZZNVNB-UHFFFAOYSA-O 242.302 0.874 30 40 BCEB Cc1cc(C)nc(/N=C(/N)N=c2cc[nH]cc2)n1 54201935 QSLGDLLIDQRRDV-UHFFFAOYSA-N 242.286 0.969 30 40 BCEB CC(C)[C@@]12O[C@H]1C[C@]13O[C@H]1[C@@H](O)CC[C@@]32O 104250683 BFAPMVUKNUDZGR-DCHHYWPUSA-N 226.272 0.207 30 40 BCEB N/C(CCn1nnc2ccccc21)=N\O 4266460 SDKXZWKUUYKWAW-UHFFFAOYSA-N 205.221 0.568 30 40 BCEB CN1C(=O)/C(=N\O)[C@H](O)c2ccccc21 5675081 BLJJKHRPLXTOJO-LZUGORFDSA-N 206.201 0.527 30 40 BCEB COc1ccc(O)c(/C(=N/N)c2cn[nH]c2)c1 8728238 ASOHXXOTQSPQAB-RVDMUPIBSA-N 232.243 0.835 30 40 BCEB N#Cc1c(N)nc2nc(N)sc2c1N 22172574 VECOKTKCABBHAK-UHFFFAOYSA-N 206.234 0.310 30 40 BCEB Cc1nnc(N2CCC[C@H](O)C2)c(C#N)c1C 24052838 RZQDTTUANGZWCF-JTQLQIEISA-N 232.287 0.926 30 40 BCEB COC/N=C(\S)N/N=C\c1ccc(O)cn1 56649785 PLRWTPCVVPOLHK-QCDXTXTGSA-N 240.288 0.600 30 40 BCEB Cc1ccc(S(=O)(=O)OCC2CNC2)cc1 96032345 NPQHPZZKOZMHEZ-UHFFFAOYSA-N 241.312 0.920 30 40 BCEB CCS(=O)(=O)[C@@H]1C[C@H](C)[C@](C#N)(CO)C1 96532424 ODXOUZHRLKWWSE-IVZWLZJFSA-N 231.317 0.722 30 40 BCEB Cc1ccc(CC(=O)N2CCOC[C@H]2C#N)cn1 96449655 RNPZNJHTWLTXFM-GFCCVEGCSA-N 245.282 0.684 30 40 BCEB C[C@@]12CCC[C@@]([N+](=O)[O-])(C1)NC(=O)[C@@H]2C#N 4994881 MKMPHRPXYGQYRS-FXBDTBDDSA-N 223.232 0.809 30 40 BCEB CC(C)CC12CN3CCN(CC(C3)/C1=N/N)C2 103709093 VWJIBSMAKKKTGF-QINSGFPZSA-N 236.363 0.595 30 40 BCEB C#CCNC(=O)c1nn(-c2ccccc2)nc1C 23641979 WCMHOWUXKIYDDK-UHFFFAOYSA-N 240.266 0.939 30 40 BCEB CCn1cc(C#N)c(=O)n(CCCC#N)c1=O 48364883 XJZRSYMBERCVCU-UHFFFAOYSA-N 232.243 0.205 30 40 BCEB N#C[C@@H]1COCCN1C(=O)[C@@H]1CCCOC1 78997571 XKQLRSQQDJXTFO-NXEZZACHSA-N 224.260 0.164 30 40 BCEB C[C@@H](CN(C)c1ccc(C#N)cn1)c1nnn[nH]1 97377602 VUTPAYCOIVHFOK-QMMMGPOBSA-N 243.274 0.706 30 40 BCEB CCNC(=O)NCC#CCN(CC)CC 85470534 BVJQWBMBZLSCAA-UHFFFAOYSA-N 211.309 0.651 30 40 BCEB C#CCc1c(C)nc2n(c1=O)CCS2 14608415 YEGKQOPKHHDOBO-UHFFFAOYSA-N 206.270 0.833 30 40 BCEB NC(N)=N/N=C\c1nccc2ccccc12 17419423 SIJZXPSAFDTFAS-CHHVJCJISA-N 213.244 0.842 30 40 BCEB CC[C@H](C#CCN1CCN(C)CC1)OC(C)=O 19626506 XJUKRHKGMIXGDO-CYBMUJFWSA-N 238.331 0.579 30 40 BCEB N#C[C@@H]1C(=O)NC(=O)C[C@H]1c1ccccc1 1591883 IYURKDRUWCARNP-UWVGGRQHSA-N 214.224 0.956 30 40 BCEB CN(C)/C=N/c1nnc(N2CCOCC2)s1 4478120 CBOMPYQJBAVJAL-JXMROGBWSA-N 241.320 0.596 30 40 BCEB C=CCC1([C@H](C)C=C)C(=O)NC(=O)NC1=O 5751141 JXXNCMHCJAQCAP-SSDOTTSWSA-N 222.244 0.737 30 40 BCEB CCOC(=O)Cc1nc(N)c(C#N)c(N)c1C#N 16682886 QLRNIDXBUOELPU-UHFFFAOYSA-N 245.242 0.095 30 40 BCEB C#CCNC(=O)CNC(=O)OC(C)(C)C 34604622 NPLMGRUYTUJKAQ-UHFFFAOYSA-N 212.249 0.261 30 40 BCEB in-vitro C/N=C(/N)NC[C@@H](O)c1ccc(Cl)cc1 58326835 LZPBWVWQWHWLNM-SECBINFHSA-N 227.695 0.908 30 40 BCEB N#CCCCCN[C@@H]1CCc2ncnn2C1 69952213 WZXAFVQLQLXBRU-SNVBAGLBSA-N 219.292 0.876 30 40 BCEB CCCC1(CCS)C(=O)NC(=O)NC1=O 4362776 HATKAICMSCFKOK-UHFFFAOYSA-N 230.289 0.459 30 40 BCEB N/C(=N\C1CC1)NCc1cn2c(n1)CCCC2 69350329 QKXLILSPFGOJHB-UHFFFAOYSA-N 233.319 0.786 30 40 BCEB CC1(C)CC(=O)C/C(=N\NC(N)=S)C1 96254675 WRQQGNZMUACTMI-IZZDOVSWSA-N 213.306 0.955 30 40 BCEB C#CC[C@@H](NC(=O)c1ccncc1CC)C(N)=O 97110821 DPGOQFHKTSRAHL-LLVKDONJSA-N 245.282 0.251 30 40 BCEB COc1ccc(/C=N\S(=O)(=O)O)cc1OC 104342027 PLBPGKUOTBWPTA-POHAHGRESA-N 245.256 0.926 30 40 BCEB N#Cc1ccc(CS(=O)(=O)CC(=O)O)cc1 19475436 DGZLPEXTGJUEHL-UHFFFAOYSA-N 239.252 0.558 30 40 BCEB CC(=O)O[C@@H](C)CC#CCN1CCN(C)CC1 19720498 ZHUOBPAWQILWHC-LBPRGKRZSA-N 238.331 0.579 30 40 BCEB N#Cc1cccc(-n2ccc(=O)c(C(=O)O)n2)c1 67172488 VMFJQUPLIGCOPQ-UHFFFAOYSA-N 241.206 0.802 30 40 BCEB CC[C@H](C#N)NC(=O)CCNC(=O)C(C)(C)C 71924372 UTGGYDWOHSXMOD-SECBINFHSA-N 239.319 0.957 30 40 BCEB O=C(O)COCCOCCOCCS 90745376 OQVCAAVSSRTKKR-UHFFFAOYSA-N 224.278 0.051 30 40 BCEB in-vitro O=C(c1cncc(F)c1)N1CC[C@@H]2O[C@H]2C1 103719065 BVBGRWZUYXVMDJ-UWVGGRQHSA-N 222.219 0.834 30 40 BCEB O=C(/C(=N\O)c1c[n+]([O-])on1)c1ccccc1 104375435 YPUSGNPKSIAPMX-LUAWRHEFSA-N 233.183 0.369 30 40 BCEB COC(=O)c1ccc2nn(CC#N)nc2c1 218253987 BARHDCQDRKRDED-UHFFFAOYSA-N 216.200 0.741 30 40 BCEB C/C(N)=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1 5257359 GIWBWXMFVHDQQF-UHFFFAOYSA-N 243.244 0.661 30 40 BCEB C[C@]12NC(=O)C[N+]1(C)CCc1ccccc12 5531166 ANAIJIRDHVVGNS-CFMCSPIPSA-O 217.292 0.992 30 40 BCEB O=C1CNC(=O)N1/N=C1\CCc2ccccc21 5605153 FCWJQDMNRYDILJ-GXDHUFHOSA-N 229.239 0.889 30 40 BCEB N#Cc1ccc(N2C(=O)COCC2=O)cc1 41043010 UIOCUFLFIFFOEV-UHFFFAOYSA-N 216.196 0.448 30 40 BCEB N#Cc1cccc(C(=O)N[C@H]2CNC(=O)C2)c1 75158287 KIJFFKPSALFOTF-SNVBAGLBSA-N 229.239 0.177 30 40 BCEB O=C(NC[C@H]1CO1)c1ccc2c(c1)OCO2 95097060 SXBVUBCWDDUKAB-QMMMGPOBSA-N 221.212 0.544 30 40 BCEB CC(=O)/C(C)=N/NS(=O)(=O)c1ccccc1 106302890 LQVHWUIFZOLAFE-DHZHZOJOSA-N 240.284 0.930 30 40 BCEB CCOC(=O)c1ccc(OC/C(N)=N/O)cc1 6047551 LIMWWUOWJWMTRT-UHFFFAOYSA-N 238.243 0.989 30 40 BCEB COC1=CC(=O)c2c(c(CO)cn2C)C1=O 13557500 QJWLNCMCUSDNQQ-UHFFFAOYSA-N 221.212 0.427 30 40 BCEB N#Cc1ncn(-c2ccc(Cl)nn2)n1 61843174 BOVKEHZIAJCWBG-UHFFFAOYSA-N 206.596 0.582 30 40 BCEB CN1CCN(c2ccc(/C=N/O)cn2)CC1 72225521 WPSXQOHRMHHTRQ-UKTHLTGXSA-N 220.276 0.642 30 40 BCEB C[C@H](CC#N)N(C)CC(=O)NCc1ccccn1 75110255 OFICEKNPGWZWCX-LLVKDONJSA-N 246.314 0.932 30 40 BCEB C=C(C)CN1CCC(N(C)S(C)(=O)=O)CC1 69517149 QATWLNAHLOOGCV-UHFFFAOYSA-N 246.376 0.918 30 40 BCEB Cc1cc(N2CCN(C=O)CC2)ncc1C#N 72223673 KDDZOZUNGMQNBF-UHFFFAOYSA-N 230.271 0.540 30 40 BCEB C=CCC1(C/C=C/C)C(=O)NC(=O)NC1=O 1714767 JDPPIXRBPVYZLS-HWKANZROSA-N 222.244 0.881 30 40 BCEB C#CCOCOCC#CCN(CC)CC 2288863 HZZVBACOGKIGDF-UHFFFAOYSA-N 209.289 0.956 30 40 BCEB Cc1nnc(SCCC#N)n(CCC#N)c1=O 2302736 ODZYQGHJDIBPOB-UHFFFAOYSA-N 249.299 0.866 30 40 BCEB CN(C)CCNC(=O)/C(O)=N/c1nccs1 49577485 PIJMBHXFDHRUET-UHFFFAOYSA-N 242.304 0.409 30 40 BCEB N#CCn1c(Br)nc(C#N)c1C#N 96171019 NPJARJOHOCDCAG-UHFFFAOYSA-N 236.032 0.913 30 40 BCEB COC(=O)CN(CC#N)Cc1cscn1 83891270 IFYYWCZJHXZFPH-UHFFFAOYSA-N 225.273 0.642 30 40 BCEB C[C@H](Oc1ccccc1C#N)C(=O)NC(N)=O 3521248 BDWQTDDWVSVDHQ-ZETCQYMHSA-N 233.227 0.520 30 40 BCEB Cc1ncc(Cn2cnc(C#N)n2)s1 58863979 AOUTYZUQGUMTCD-UHFFFAOYSA-N 205.246 0.963 30 40 BCEB CC(=O)Nc1cccc(CC(=O)NO)c1 901368014 PFTRFKOOILGLPE-UHFFFAOYSA-N 208.217 0.693 30 40 BCEB N#CCCNC(=O)COC(=O)c1ccoc1 21839758 BKTPRYFFHSCOSL-UHFFFAOYSA-N 222.200 0.466 30 40 BCEB C[C@H](CC#N)N1CCN(c2ncccn2)CC1 47264544 INPPQVJBPBORRU-LLVKDONJSA-N 231.303 0.901 30 40 BCEB C=CCN(CC=C)C(=O)c1[nH]nc2c1CNCC2 42783796 UJFCLMHBHQWMBJ-UHFFFAOYSA-N 246.314 0.870 30 40 BCEB CC[C@H](C)NC(=O)Cn1c(C)nc(C#N)c1C#N 195574476 LEGOQWYGABNZMT-QMMMGPOBSA-N 245.286 0.850 30 40 BCEB COc1ccc(CC(=O)NC[C@H]2CO2)cc1 95096811 XBFZSENVMUFCMG-NSHDSACASA-N 221.256 0.753 30 40 BCEB CS(=O)(=O)N/N=C/[C@@H]1C=CC=CC1 5640888 AIYQQDSVGJKOIH-KGOFQHAKSA-N 200.263 0.654 30 40 BCEB Cc1ccc(N/N=C(/C(N)=O)C(N)=S)cc1 4477645 CAXLCTJUHDSWCA-ZSOIEALJSA-N 236.300 0.534 30 40 BCEB C=CCOC(=O)CN(C)c1ncc(C=O)cn1 8731051 PJEHJOKJIBUAEP-UHFFFAOYSA-N 235.243 0.455 30 40 BCEB N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1c1ccncc1 13208076 LJKSXGHKRMECEU-ULKQDVFKSA-N 240.222 0.101 30 40 BCEB C/C(NN(C)C)=C1/C(=O)N[C@@H](C(C)C)C1=O 16952886 BYXQITZSJUALPX-FUOZMLNRSA-N 225.292 0.050 30 40 BCEB CC1=C([C@H]2CO2)C(=O)C(C)=C([C@@H]2CO2)C1=O 104238136 XBLCATCJOGTPRS-OCAPTIKFSA-N 220.224 0.569 30 40 BCEB CN(C)/C(N)=N/CCN(C)c1ccccc1 170909162 ZGHJYZHUILNGGC-UHFFFAOYSA-N 220.320 0.999 30 40 BCEB C=C[C@H](C)NC(=O)N1CC(=O)N(CC)C1 195580066 ISWRGTMMUZVZQL-QMMMGPOBSA-N 211.265 0.392 30 40 BCEB CCOC(=O)[C@@]1(C#N)CC[C@H](S(C)(=O)=O)C1 217933296 YGCUGCKKWZRCSP-WPRPVWTQSA-N 245.300 0.657 30 40 BCEB C#CCN1C(=O)CCc2cc(OCCN)ccc21 218800687 SBOUGEKKFOLYRH-UHFFFAOYSA-N 244.294 0.937 30 40 BCEB CCCCCCn1cc(C#N)c(=O)[nH]c1=O 2178878 WBTJZGJAMQADTJ-UHFFFAOYSA-N 221.260 0.989 30 40 BCEB C/C(C[C@H]1C[C@H](C)OC1=O)=N\NC(N)=S 8691046 SONUJDJSQFKHDW-MTSBQTBXSA-N 229.305 0.537 30 40 BCEB N#Cc1c(F)cccc1NC(CO)CO 75877599 BGHIQXLETPCOMG-UHFFFAOYSA-N 210.208 0.462 30 40 BCEB CN(C)N1C(=O)/C(=N\O)SC1=S 104246064 WQSFRKGOQGTGPU-ZZXKWVIFSA-N 205.264 0.111 30 40 BCEB N#C[C@]1(C=O)C[C@@H]1S(=O)(=O)c1ccccc1 217973585 YYAHFFCJISUGCD-QWRGUYRKSA-N 235.264 0.941 30 40 BCEB N#Cc1ccnc(N2C[C@@H]3CCC[C@@]3(CO)C2)n1 1888834099 JLSJQIKIOLZXNH-GWCFXTLKSA-N 244.298 0.947 30 40 BCEB C#CCOc1c(C(=O)OCC)cc[nH]c1=O 218311121 BWQNGNBBJJRTMS-UHFFFAOYSA-N 221.212 0.564 30 40 BCEB C/N=C1/S[C@@H](CC(=O)O)C(=O)N1C 95611346 JYCIIMYFSHYOEI-OWRQZNHBSA-N 202.235 0.021 30 40 BCEB CC(=O)C1=C(O)C(=O)N[C@H]1c1ccc(O)cc1 4453241 NJYFIYSMJVTFEL-JTQLQIEISA-N 233.223 0.964 30 40 BCEB C=CCNC(=O)CSc1nnnn1C1CC1 12889958 ZUDSDJBPFFTFFL-UHFFFAOYSA-N 239.304 0.402 30 40 BCEB C#CCN(C)Cc1cnc(N(C)C)nc1 97236118 UJPGTYVMLMDOJY-UHFFFAOYSA-N 204.277 0.608 30 40 BCEB Cc1cc(C#N)cnc1N1CCN(C=O)CC1 72222631 WKHLRPFMULXMMS-UHFFFAOYSA-N 230.271 0.540 30 40 BCEB N#C[C@]1(CO)COC[C@@H](Cc2ccccc2)N1 725343348 JDKPUWBOTNAHSE-OLZOCXBDSA-N 232.283 0.472 30 40 BCEB COC(=O)C[C@@H](ON=C(C)C)C(=O)OC 5430912 CUJIDFDTWUDOIC-SSDOTTSWSA-N 217.221 0.504 30 40 BCEB C/C(=N\NCCO)c1ccc([N+](=O)[O-])cc1 4480018 RTEMGZBRXFVCKP-XYOKQWHBSA-N 223.232 0.901 30 40 BCEB C[C@@H](C#N)Sc1n[nH]c(=O)n1C1CC1 8503994 FELMBVKDHLUGBT-YFKPBYRVSA-N 210.262 0.910 30 40 BCEB CCNc1nc(NCC)nc(N(C#N)CC#N)n1 492908 KNKQRKQHNQEDSS-UHFFFAOYSA-N 246.278 0.546 30 40 BCEB N#CCOC(=O)CNC(=O)c1ccccc1F 3339316 HDHAKRJNVPCBJE-UHFFFAOYSA-N 236.202 0.622 30 40 BCEB NC(N)=Nc1nc(-c2ccc([N+](=O)[O-])cc2)no1 4812542 DCDKSXSLSZJUMU-UHFFFAOYSA-N 248.202 0.550 30 40 BCEB CO[C@H]1C[C@H](NC(C)=O)C=C(/C=N\O)O1 5574845 BZTZRYWBDCDJAP-BNLCTIHPSA-N 214.221 0.228 30 40 BCEB CS(=O)(=O)OCCOCC(F)(F)F 60009319 PFYXGJVUGOAIPB-UHFFFAOYSA-N 222.184 0.542 30 40 BCEB C[C@H](O)CN1CCC(CNCCC#N)CC1 69653314 WOPSFPYDYLJMDH-NSHDSACASA-N 225.336 0.582 30 40 BCEB CNC(=O)[C@H]1CCCN1c1cccc(C#N)n1 81618340 BYOXUJCPOJIIBR-SNVBAGLBSA-N 230.271 0.668 30 40 BCEB N#CC1(CO)C[C@@H]2[C@@H]3CS(=O)(=O)C[C@H]3[C@@H]2C1 217452937 GOKWKNKLYYXJHT-JRALQKAMSA-N 241.312 0.189 30 40 BCEB CC1=CC2=C(C)C(=O)[C@](C)(O)[C@@H](O)[C@H]2CO1 253369414 CGRHRRPYPFDVGZ-DLOVCJGASA-N 224.256 0.548 30 40 BCEB biogenic,in-vitro C/C(CC[C@@H]1C[C@@H](C)OC1=O)=N\NC(N)=S 13655942 AGDSNSGMKSAUDM-ATTZOULKSA-N 243.332 0.927 30 40 BCEB CN(/N=C\c1ccccn1)C1=NCCCN1 17253845 ZQPJRZZFFOUVAW-DHDCSXOGSA-N 217.276 0.697 30 40 BCEB C[C@@H](NC(=O)c1ccoc1)/C(O)=N/c1ncn[nH]1 44977220 STKFCLVVNBYVIE-ZCFIWIBFSA-N 249.230 0.804 30 40 BCEB CN/C(N)=N/Cc1ccc(OC)cc1OC 70131319 WSDUJSKCZFXJBV-UHFFFAOYSA-N 223.276 0.738 30 40 BCEB N#C[C@@H]1COCCN1C(=O)Cc1cccc(O)c1 78997542 UAGRTWYTGBMXQE-LLVKDONJSA-N 246.266 0.686 30 40 BCEB N#CCN[C@H](CC(N)=O)C1CCCCC1 97373946 WDVWDPPRPBBGHC-SNVBAGLBSA-N 209.293 0.924 30 40 BCEB O=[N+]([O-])c1ccc(C=[N+]([O-])CCO)o1 100091989 QSWZUVFMUIEHAG-UHFFFAOYSA-N 200.150 0.109 30 40 BCEB NC(=S)N/N=C1\C[C@H]2CC[C@H]1[C@H]2C(=O)O 252514774 DTAKHULUYVXTBT-YZRCAPRCSA-N 227.289 0.306 30 40 BCEB COc1cc2c(cc1/C=N\n1cnnc1)OCO2 409103646 AUQXBEPXEKIHRD-CPSFFCFKSA-N 246.226 0.898 30 40 BCEB C=C[C@H](C)NC(=S)NNC(=S)NC 2040175 CGFFKDRVHZIQHL-YFKPBYRVSA-N 218.351 0.034 30 40 BCEB biogenic,in-man COc1cccc(/C=N/OCC(N)=O)c1OC 5471625 UOQMMNJSRJVEBO-AWNIVKPZSA-N 238.243 0.540 30 40 BCEB O=S1(=O)CC[C@H](N/N=C/c2ccncc2)C1 5906180 NCXKPCCLUQJXRP-QVIVLVACSA-N 239.300 0.192 30 40 BCEB O=C(/C=C/C=[N+](\[O-])O)c1cncc(F)c1 17021445 NAVKMHUTIQXBIY-OWOJBTEDSA-N 210.164 0.930 30 40 BCEB O=C([C@@H]1CCCCN1C[C@H]1CO1)N1CCCC1 252486233 GYYUVPZHYSIIAV-RYUDHWBXSA-N 238.331 0.862 30 40 BCEB C=CCNC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 52411453 LESJOIJSEURBQC-SNVBAGLBSA-N 224.304 0.793 30 40 BCEB CN(C)c1nc(N)nc(CN(CC#N)C2CC2)n1 83169536 CBCQDFCNLXNIHP-UHFFFAOYSA-N 247.306 0.008 30 40 BCEB O=C(O)/C=C\C(=O)ONCc1ccccc1 104232335 VYGAUVVJSFPVBO-SREVYHEPSA-N 221.212 0.875 30 40 BCEB CC(=O)ON1C(=O)c2ccccc2C1=O 1668137 IJRNYIWWGDQEIY-UHFFFAOYSA-N 205.169 0.761 30 40 BCEB Cc1nnc(N2CCOCC2)c(C#N)c1C 24052614 AMYUTUJQEOFOJL-UHFFFAOYSA-N 218.260 0.802 30 40 BCEB C[C@H]1CCCN(CC(=O)NCCC#N)C1 27342006 MWRIKHFZWASYHL-JTQLQIEISA-N 209.293 0.748 30 40 BCEB Cc1cc(O)nc(-n2ncc(C#N)c2N)n1 18115686 MZVUEGXODZWHEF-UHFFFAOYSA-N 216.204 0.130 30 40 BCEB C=CCO/N=C(\N)Nc1nc(C)cc(C)n1 6796792 FIZYOWZDDDHWRB-UHFFFAOYSA-N 221.264 0.938 30 40 BCEB C#CCN1CCC(NC2CCOCC2)CC1 37269624 ZXSMKOFWOUVRKX-UHFFFAOYSA-N 222.332 0.853 30 40 BCEB in-vitro C[C@@]12NC(=O)C[N@+]1(C)CCc1ccccc12 247537280 ANAIJIRDHVVGNS-HIFRSBDPSA-O 217.292 0.992 30 40 BCEB C=CCNC(=O)c1cccc(C(N)=O)c1 23081931 SURRIGCHWARTQD-UHFFFAOYSA-N 204.229 0.701 30 40 BCEB C#CCNC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 26261829 LWWJSWYUYXFNIJ-SKDRFNHKSA-N 231.251 0.964 30 40 BCEB CC#CCn1nc([C@H]2CCCO2)n(C)c1=O 585652215 XVRWVCXOCZNOLS-SECBINFHSA-N 221.260 0.457 30 40 BCEB CN1CC(=O)N(O)[C@]1(C)c1cccnc1 1707086 UJUMIUORLCWYJP-SNVBAGLBSA-N 207.233 0.418 30 40 BCEB N/C(=N\O)c1cccc(C2OCCO2)c1 84847117 HOIMCQQBWIATEJ-UHFFFAOYSA-N 208.217 0.827 30 40 BCEB CNS(=O)(=O)c1ccc(OC)c(C#N)c1 218291648 QSDMDCZZAYLFEK-UHFFFAOYSA-N 226.257 0.475 30 40 BCEB C=CCNC(=S)NNc1nc(=O)cc(C)[nH]1 17013842 HDLHDEOQLSHCMK-UHFFFAOYSA-N 239.304 0.055 30 40 BCEB COC(=O)C1(C(=O)OC)CCC=CC1=O 5046503 SAAODEVXLQEYLC-UHFFFAOYSA-N 212.201 0.238 30 40 BCEB NNC(=S)N/N=C\c1ccc([N+](=O)[O-])s1 5063789 VRVLATBEMJSJSI-BAQGIRSFSA-N 245.289 0.328 30 40 BCEB CN1C2=NC(=O)NC(=O)[C@]23O[C@@H]3c2ccccc21 5486880 QCOGKNRWYKTGHU-PRHODGIISA-N 243.222 0.595 30 40 BCEB C=CCNC(=O)CSc1nncn1CC 14246250 HKQGJHDGILILSL-UHFFFAOYSA-N 226.305 0.692 30 40 BCEB CCc1nnc(N/N=C/c2ccc(O)cc2)n1N 16162588 TVVGGJOMXBEFHQ-NTUHNPAUSA-N 246.274 0.706 30 40 BCEB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cnc(C#N)n1 21914030 PIKVKVHNEMOXDG-NXEZZACHSA-N 247.302 0.939 30 40 BCEB O=C(ON1C(=O)CCC1=O)[C@@H]1C[C@H]2C=C[C@H]1C2 100362782 XMCIHUNYRDAXMZ-XHNCKOQMSA-N 235.239 0.806 30 40 BCEB NCCCCCC(=O)ON1C(=O)CCC1=O 114461686 GJKXWRWXHBAIHW-UHFFFAOYSA-N 228.248 0.113 30 40 BCEB C=CCCC(=O)N[C@@H]1C[C@H](O)[C@H](CO)C1 230241152 AIIOPPHQAJZATC-GUBZILKMSA-N 213.277 0.201 30 40 BCEB C/N=C1/S[C@@H](CC(=O)NC(C)C)C(=O)N1C 100865652 CCPTZSNXZOMMRF-QYQSLSSCSA-N 243.332 0.461 30 40 BCEB C=C(C)CN1CCC[C@H](CNS(C)(=O)=O)C1 69322420 AUMZNEUOBKDCMH-LLVKDONJSA-N 246.376 0.824 30 40 BCEB C#CCCOC(=O)[C@@H](C)NC(=O)C1CCC1 66231407 VPDCOJQFZKPSAC-SECBINFHSA-N 223.272 0.858 30 40 BCEB N#C[C@]1(CO)C[C@H]1S(=O)(=O)c1ccccc1 225631344 OHJJUHGEQXCXDN-MNOVXSKESA-N 237.280 0.735 30 40 BCEB N#Cc1cc([N+](=O)[O-])ccc1S(N)(=O)=O 36666946 TWDKNEKKNLQMFP-UHFFFAOYSA-N 227.201 0.114 30 40 BCEB in-vitro O=C(/C=C/c1ccco1)ON1C(=O)CCC1=O 2522511 UPLWNSNBYXAOHH-ZZXKWVIFSA-N 235.195 0.900 30 40 BCEB in-vitro O=C(O)/C=C/C(=O)ONCc1ccccc1 5519217 VYGAUVVJSFPVBO-VOTSOKGWSA-N 221.212 0.875 30 40 BCEB N#Cc1ncn(CCOC[C@H]2CCCO2)c1C#N 126356818 DBTHALIAGAXDIS-SNVBAGLBSA-N 246.270 0.822 30 40 BCEB CC1=CC[C@@]2(C#N)C(=O)NC(=O)[C@]2(C#N)C1 493794 DSDBUADJPKDBEX-GHMZBOCLSA-N 215.212 0.403 30 40 BCEB CN(C)CCC/N=C(/N)NCC1CCC1 104152822 CSDLHPXVMKGMEG-UHFFFAOYSA-N 212.341 0.643 30 40 BCEB C#CCNC(=O)NCc1ccc2c(c1)OCCO2 12948764 PNDDYIKEJCOHNJ-UHFFFAOYSA-N 246.266 0.890 30 40 BCEB CO/N=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21 5576793 PMEHYVHPRGVQHI-UHFFFAOYSA-N 221.172 0.897 30 40 BCEB OCCNCC/N=C\c1ccccc1O 16973899 VLCPWRZRHPYSAH-LCYFTJDESA-N 208.261 0.393 30 40 BCEB N#CCCN1C(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O 100442884 NQNYPVHKUHWNPF-ZYUZMQFOSA-N 216.240 0.707 30 40 BCEB CON(C)C(=O)CNc1ccc(C#N)cc1 49250773 MXYGMUHUNYFAKL-UHFFFAOYSA-N 219.244 0.990 30 40 BCEB N#CC1(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])CCCC1 84137259 DFJNLCVUFWFMHS-SFYZADRCSA-N 223.232 0.604 30 40 BCEB C#CCNC(=O)NC[C@H]1CCCCN1CC 71897553 FOHZBDLOPOKRKA-LLVKDONJSA-N 223.320 0.793 30 40 BCEB CC(C)(C)OC(=O)NCCOS(C)(=O)=O 71625184 QQDCXQURAAVVHQ-UHFFFAOYSA-N 239.293 0.487 30 40 BCEB biogenic CCOC1CC(/N=C(/N)N[C@H](C)COC)C1 252498823 RMLLFCAMJSIDDQ-XNWIYYODSA-N 229.324 0.493 30 40 BCEB Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1 170025619 YWYZQIGPEUQCSJ-UHFFFAOYSA-N 208.070 0.719 30 40 BCEB Cc1ccccc1N/N=C1/C(=O)NC(=O)N=C1O 16362853 NPDMWKWHMABPQK-UHFFFAOYSA-N 246.226 0.969 30 40 BCEB N#Cc1nonc1/N=N/c1nonc1C#N 4843938 VJKOHMBVGFDLNZ-MDZDMXLPSA-N 216.120 0.611 30 40 BCEB C/C(=N\NC(N)=S)c1ccccc1O 17106261 LXYOGTSBYWAKMS-IZZDOVSWSA-N 209.274 0.949 30 40 BCEB N#Cc1cccc(CN2C(=O)C=CC2=O)c1 48348103 YQNWHSSASIYIKH-UHFFFAOYSA-N 212.208 0.983 30 40 BCEB C#CCN(Cc1ccco1)S(=O)(=O)N(C)C 49470472 ZCRHNNCNDLXZKW-UHFFFAOYSA-N 242.300 0.521 30 40 BCEB N#C[C@H]1COCCN1C(=O)[C@@H]1CCCS1 96449665 DTWGKYKANAMRRB-IUCAKERBSA-N 226.301 0.633 30 40 BCEB C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1 103446857 NITHXOHEXGCRMN-FNCVBFRFSA-N 205.213 0.111 30 40 BCEB CCS(=O)(=O)[C@@H]1CC[C@@](N)(C#N)C1 217944849 YCMAEQKQKRSRPD-SFYZADRCSA-N 202.279 0.195 30 40 BCEB CCOC[C@@]1(C#N)C[C@H]1S(=O)(=O)CC 217966294 IURFYNBUSAYJOF-BDAKNGLRSA-N 217.290 0.740 30 40 BCEB CC(=O)OC1=C(C(C)=O)N2C=CC=C[C@@H]2N1 223811997 YVLSOOXOSRIZQR-SECBINFHSA-N 220.228 0.622 30 40 BCEB Cc1ccccc1NN=C(C(=O)C#N)C(=O)C#N 1554503622 SHINDJFYGROYRC-UHFFFAOYSA-N 240.222 0.948 30 40 BCEB CCOc1ccc(N/N=C(/C(C)=O)C(N)=O)cc1 68793 ACSZNERKXRMGNL-PTNGSMBKSA-N 249.270 0.928 30 40 BCEB CNc1cccnc1/C=N/N=C(/N)S 13756686 PRSZSMVFSUELRT-LFYBBSHMSA-N 209.278 0.702 30 40 BCEB O=C(NO)c1cc(F)c(F)c(O)c1F 19836483 GHXMYYZTBMUWCD-UHFFFAOYSA-N 207.107 0.929 30 40 BCEB C#CCNC(=O)c1ccc(=O)n(CCCC)n1 22761331 JQTVOMFSFICUNY-UHFFFAOYSA-N 233.271 0.406 30 40 BCEB N#C[C@H]1COCCN1C(=O)C1=CCCCO1 84137103 GDSJTAIPIHBIDR-VIFPVBQESA-N 222.244 0.432 30 40 BCEB CCN(C[C@@H](C)C#N)C(=O)c1ccc(=O)[nH]c1 37841943 ZYVVZMLLPPPIBZ-VIFPVBQESA-N 233.271 0.997 30 40 BCEB N#CCOC(=O)c1cccc(-n2cnnn2)c1 9744597 VJSIUFLYXIXCOM-UHFFFAOYSA-N 229.199 0.343 30 40 BCEB C=CC/N=C(\NCCCN(C)C)NCCOC 75583068 FVARXQLXKRZXJI-UHFFFAOYSA-N 242.367 0.306 30 40 BCEB CN1CN(c2cccc(F)c2C#N)CC1=O 95467532 HTDITQGWPHGYLA-UHFFFAOYSA-N 219.219 0.933 30 40 BCEB C#CC(=O)Nc1ccc(CC(=O)OC)cc1 82266402 CCNXQDYZPSLMID-UHFFFAOYSA-N 217.224 0.974 30 40 BCEB CN(/N=C/c1ccccn1)C1=NCCN1 1643163 XLZDQPPQHAVPIQ-RIYZIHGNSA-N 203.249 0.307 30 40 BCEB Cc1nc2n(c(=O)c1CC#N)CCS2 14608416 OJWOMATUIRUWLP-UHFFFAOYSA-N 207.258 0.724 30 40 BCEB SC(S)=NCCN1CCN=C1S 5847317 ALEPOHKRNMPCBB-UHFFFAOYSA-N 221.376 0.803 30 40 BCEB O=S1(=O)CC[C@@H](/N=C/c2ccoc2)C1 5906446 AWAVNGRDSNEMAE-RAJVOEEQSA-N 213.258 0.886 30 40 BCEB N#Cc1ncn(CC(=O)NC2CCCCCC2)n1 14143096 XADYMQDHRWKOHH-UHFFFAOYSA-N 247.302 0.989 30 40 BCEB C#CCNC(=S)N/N=C(\C)c1ccccn1 17122085 MWYUXHHRPMWTPV-NTEUORMPSA-N 232.312 0.903 30 40 BCEB CN/C(=N/CCN(C)C(C)C)NC1CC1 252481429 CLSSQEWMPMSVHD-UHFFFAOYSA-N 212.341 0.654 30 40 BCEB CCOC(=O)/C(C)=N/N(C)C(=S)NC 408728660 QVOZNEKAEKYROE-UXBLZVDNSA-N 217.294 0.362 30 40 BCEB Nc1nonc1C(=NO)Nc1ccccc1 494148 BOACWWQRUZPMQY-UHFFFAOYSA-N 219.204 0.900 30 40 BCEB C[N+]1(CC(=O)O)[C@H]2CC[C@H]1CC(O)C2 104394706 GSDLAHQHQMLMHR-PCWJGIJCSA-O 200.258 0.203 30 40 BCEB N/N=C1\C[C@H]2[C@@H]3C[C@@H]4[C@@H]2CC2(OCCO2)[C@H]4[C@@H]13 104107470 XZXBRNXBDODFQG-FHVJINJUSA-N 234.299 0.966 30 40 BCEB Cc1nc(C#N)c(N2CCC(C(N)=O)CC2)o1 26688731 OMKONIWTLXVPAG-UHFFFAOYSA-N 234.259 0.556 30 40 BCEB CC[C@@](C)(O)C#CCN1CCN(C)CC1 19830802 YUBKCAABABUAED-GFCCVEGCSA-N 210.321 0.398 30 40 BCEB COC(=O)[C@H]1C(=O)C=C(N)C[C@H]1c1ccco1 40162994 HZAFOFAALWDUCC-GZMMTYOYSA-N 235.239 0.968 30 40 BCEB CCOC(=O)Cn1c(C)cc(C)c(C#N)c1=O 82300472 SUGUEXVMAOZFKN-UHFFFAOYSA-N 234.255 0.900 30 40 BCEB C=CCOC(=O)C[C@H](C(=O)OCC=C)N1CC1 5426669 LOJWADNAUNQPLB-SNVBAGLBSA-N 239.271 0.519 30 40 BCEB C/C(NO)=C1/C=CC=C/C1=N\S(C)(=O)=O 5259895 OQGAEWGATIUVPF-MFDVASPDSA-N 228.273 0.766 30 40 BCEB COCCOCCCNc1nccnc1C#N 78732839 WUXOVHURWJDSAV-UHFFFAOYSA-N 236.275 0.813 30 40 BCEB CCc1nnc(N/N=C/c2ccncc2)n1N 98086397 KSKWPEBFSWPSLZ-NTUHNPAUSA-N 231.263 0.395 30 40 BCEB COc1ccc(C/N=C(/N)N2CCOCC2)cc1 225544667 XWXFLWAXETYBQR-UHFFFAOYSA-N 249.314 0.842 30 40 BCEB Cc1n[nH]c(=O)n(/N=C/c2ccccc2)c1=O 2166647 HUEARTXVSKPDQM-KPKJPENVSA-N 230.227 0.122 30 40 BCEB C[C@@H](CCOC[C@@H]1CO1)OC[C@@H]1CO1 4577042 JROOCDXTPKCUIO-IVZWLZJFSA-N 202.250 0.596 30 40 BCEB C=C(C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 5613167 LPKSHNBLTJDYJV-MRVPVSSYSA-N 217.290 0.208 30 40 BCEB CCOc1ccc(/C=N/N=C(N)N)cc1 5863263 FSNJPHBYRCJNGM-NTUHNPAUSA-N 206.249 0.693 30 40 BCEB CC/N=C1\S[C@H](CC(N)=O)C(=O)N1CC 13151359 CHKBMLRREXZXGI-IQPVEKFZSA-N 229.305 0.202 30 40 BCEB C#CCNC(=O)CN1CCn2cccc2[C@H]1C 15417443 NAFLWKUJEJBZMV-LLVKDONJSA-N 231.299 0.614 30 40 BCEB C=CCNC(=O)[C@H]1CC(=O)N(CC(C)C)C1 52411455 LESJOIJSEURBQC-JTQLQIEISA-N 224.304 0.793 30 40 BCEB CC(C)=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1 5480789 GABOZTDUCYEUJD-RXMQYKEDSA-N 229.261 0.445 30 40 BCEB N/C(=N/O)N/N=C/COc1ccccc1 7077986 XRSUYGULNSBFMG-IZZDOVSWSA-N 208.221 0.345 30 40 BCEB O=C(CN1CCC(=NO)CC1)NC1CC1 9156383 SXLZGZQVANCKNZ-UHFFFAOYSA-N 211.265 0.191 30 40 BCEB in-vitro C#CCNC(=O)c1ccc2c(c1)CCN2C(C)=O 12894203 VACBMOUSKNSCMX-UHFFFAOYSA-N 242.278 0.959 30 40 BCEB COCC/N=C(\N)NC[C@@H](C)N(C)C1CC1 65532923 AAASZYZTMLIIOY-SECBINFHSA-N 228.340 0.020 30 40 BCEB CN1CCO[C@@H](CNCc2cccc(C#N)c2)C1 65614883 KIYJZDYOWAWQCJ-AWEZNQCLSA-N 245.326 0.978 30 40 BCEB CCCCCCCC/N=C(\N)N=C(N)N 78763736 GGVQUXMNYQSGIN-UHFFFAOYSA-N 213.329 0.935 30 40 BCEB CCOC(=O)/C(Cl)=N/Nc1ncn[nH]1 100501376 LAHGXYMCIIGPCS-WMZJFQQLSA-N 217.616 0.332 30 40 BCEB N#Cc1ncn(CC(=O)c2ccc[nH]2)n1 14143492 IAYAZWZJVQKWED-UHFFFAOYSA-N 201.189 0.361 30 40 BCEB CCOC(=O)C1(C(=O)OCC)C[C@H]1C=O 32181917 MWLAEDWMBJEXGH-ZETCQYMHSA-N 214.217 0.318 30 40 BCEB N#CC1(C#N)[C@@H](C(N)=O)[C@H]1C(=O)c1ccccc1 15109864 JJZLMAVDIQQSTE-VHSXEESVSA-N 239.234 0.634 30 40 BCEB O=C[C@H](CO)[C@@H](C=O)n1ncc2ccccc21 1751105 BEXLORQQGDIHQF-ZYHUDNBSSA-N 232.239 0.584 30 40 BCEB Cc1n[nH]c(=O)nc1N/N=C/c1ccncc1 4160170 HXYZHRJSGTVTRE-WUXMJOGZSA-N 230.231 0.314 30 40 BCEB CCOC(=O)c1csc(N=C(N)N)n1 19850221 LBSBQVAGEVSBQP-UHFFFAOYSA-N 214.250 0.225 30 40 BCEB N/C(=N\O)C1CCN(c2ncccn2)CC1 96033009 NUTCJHUBGRXOMC-UHFFFAOYSA-N 221.264 0.439 30 40 BCEB CCNC(=O)[C@H]1CCCN([C@@H](C)C#N)C1 97085879 JENRPFJCCUDVLB-UWVGGRQHSA-N 209.293 0.747 30 40 BCEB N#C/C(=N/Nc1ccc(O)cc1)C(N)=O 101500994 FJWSZAHNMKJDHP-JYRVWZFOSA-N 204.189 0.169 30 40 BCEB CCO/C=C(/C(=O)OCC)C(=O)C(=O)OCC 2004776 UZVPVDDPMTWWED-BQYQJAHWSA-N 244.243 0.602 30 40 BCEB CN1C(=O)[C@@H](C=O)C(=O)c2ccccc21 100931184 VRNAULAJSXAUEP-QMMMGPOBSA-N 203.197 0.661 30 40 BCEB CC(=O)C1=C2SCCN2C(=O)[C@@H]1CC(=O)O 62716494 GWBRPLARZGKMOW-ZCFIWIBFSA-N 241.268 0.467 30 40 BCEB COC1=CC(=O)C=C(OC)C1(O)CC(C)=O 1681513 KMNCHTPRXWQOIZ-UHFFFAOYSA-N 226.228 0.340 30 40 BCEB biogenic N#CCCn1nnc2ccccc2c1=O 5263615 GLPVAOWKBCWRNI-UHFFFAOYSA-N 200.201 0.705 30 40 BCEB CCN(CCC#N)S(=O)(=O)C[C@@H]1CCOC1 71904711 YFVVWMREBGNKFA-SNVBAGLBSA-N 246.332 0.588 30 40 BCEB CC(=O)O/N=C(\C(=O)O)c1csc(N)n1 22116716 OBRMMFBYPFFKFA-YHYXMXQVSA-N 229.217 0.077 30 40 BCEB N#Cc1ccc(N2CC[C@](F)(C(N)=O)C2)nc1 1888835107 QDJYMHSAJMOJQY-LLVKDONJSA-N 234.234 0.357 30 40 BCEB C#CCOC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 58824151 UQKAXYBKFQTVQJ-JTQLQIEISA-N 247.250 0.805 30 40 BCEB Cc1cc2n(c(=O)c1C#N)CCC21OCCO1 968506 RQBNYJSVGQGNAA-UHFFFAOYSA-N 232.239 0.632 30 40 BCEB in-vitro CNC(=S)NN=C1CCN(C)CC1 56635627 AMOOZQJWRDYUNK-UHFFFAOYSA-N 200.311 0.162 30 40 BCEB N#Cc1ccc(N[C@@H]2CCc3ncnn3C2)nc1 69454360 MZTHTIUAPPTPAG-SNVBAGLBSA-N 240.270 0.972 30 40 BCEB C#CCN(CCOCC)[C@@H]1CCS(=O)(=O)C1 76021011 IOENMDWGPAVICH-LLVKDONJSA-N 245.344 0.145 30 40 BCEB N#C/N=C/N1CCN(c2ccccn2)CC1 1565192 ADKBIMYTGIGGAS-JLHYYAGUSA-N 215.260 0.713 30 40 BCEB N#Cc1cccc(NC(=O)N(CCO)CCO)c1 40751764 KDVZLTSMVFSWCS-UHFFFAOYSA-N 249.270 0.377 30 40 BCEB O=C(ON1C(=O)CCC1=O)c1ccccn1 68569537 PEYUFPYVQJYKPV-UHFFFAOYSA-N 220.184 0.302 30 40 BCEB N#CCN1CCN(c2ncccn2)CC1 19506918 GNHNLTWAAXUZQJ-UHFFFAOYSA-N 203.249 0.122 30 40 BCEB in-vitro CNS(=O)(=O)c1ccc(F)c(C#N)c1 70798390 ZYQIBYNHXNPUQS-UHFFFAOYSA-N 214.221 0.605 30 40 BCEB CCOC(=O)C(=NO)C(=O)C(F)(F)F 255004345 ZQBIGESTMJGOAX-UHFFFAOYSA-N 213.111 0.511 30 40 BCEB C=CCO[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OCC=C 169282532 VPRMGOPLYBDBLB-KKOKHZNYSA-N 226.272 0.926 30 40 BCEB CC#CC(=O)Nc1ccc(S(N)(=O)=O)cc1 232644843 ATMKDQUCRHUENA-UHFFFAOYSA-N 238.268 0.296 30 40 BCEB N#C[C@@H]1C(=O)NC(=O)C[C@@H]1c1ccccc1 1591882 IYURKDRUWCARNP-ZJUUUORDSA-N 214.224 0.956 30 40 BCEB N/C(=N/N=C/c1ccc2c(c1)OCO2)NO 6513328 LNFJLKHFDMJBBC-NYYWCZLTSA-N 222.204 0.043 30 40 BCEB CCOC(=O)[C@@H](C)/C(C)=N\NC(N)=S 13142189 IMPQYMOPTCHZIH-RZSWPZHESA-N 217.294 0.395 30 40 BCEB COCC/N=C(/N)NCc1ccccn1 58159616 KDAPTNNZPVJABA-UHFFFAOYSA-N 208.265 0.132 30 40 BCEB N#CCN1CCC(NC(=O)c2ccoc2)CC1 58245922 FJDIKWIGFGTFMS-UHFFFAOYSA-N 233.271 0.997 30 40 BCEB C=C(C)CN1CCN(C(=O)N(C)C)CC1 58403699 TWXGWLZTSDNWLM-UHFFFAOYSA-N 211.309 0.862 30 40 BCEB N/C(=N/C1CC1)NCCCn1cccn1 65503352 DRFGXEWWXRBYGA-UHFFFAOYSA-N 207.281 0.340 30 40 BCEB C=CCNC(=O)[C@@H](C)N1CCN(CCC)CC1 69327004 WZHYXPNRHCELMR-GFCCVEGCSA-N 239.363 0.705 30 40 BCEB C#CCN(CC#CC)C(=O)CCOCC 95401767 NXGGLGZTKNQJJB-UHFFFAOYSA-N 207.273 0.898 30 40 BCEB Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(N)C#N)cc1 217985749 WCGFXTUNWKRXHI-MNOVXSKESA-N 236.296 0.762 30 40 BCEB N#CCCCCNC(=O)[C@@H]1CCC(=O)N1 5339259 VCBBVFDVLMCRIY-QMMMGPOBSA-N 209.249 0.075 30 40 BCEB CCOc1cc(/C=N/Nc2nnn[nH]2)ccc1O 13633653 FWHYAJNAJBIXSB-IZZDOVSWSA-N 248.246 0.750 30 40 BCEB Nc1ccccc1N/N=C1\CC(=O)NN1 16450209 LMEAKQSJKSSTOA-UHFFFAOYSA-N 205.221 0.019 30 40 BCEB N#CCCn1nnn(-c2cccs2)c1=O 40479631 XMXNKAVARDSBDA-UHFFFAOYSA-N 221.245 0.404 30 40 BCEB Cc1cc(C)n(CCN(C)C)c(=O)c1C#N 49817308 RCQMFGPGGFEDCE-UHFFFAOYSA-N 219.288 0.898 30 40 BCEB in-vitro CO[C@@H]1C(=O)N(c2ccc(F)cc2)[C@H]1C=O 218281715 PKIHKKOPMMXNOI-UWVGGRQHSA-N 223.203 0.755 30 40 BCEB N#CCC(=O)NC(=O)CC(=O)c1ccccc1 2305000 AXWMJDLYFRBWNA-UHFFFAOYSA-N 230.223 0.816 30 40 BCEB CN(CC/C(N)=N/O)C(=O)Cc1ccccc1 6178133 OQBIFLFWSUNYIZ-UHFFFAOYSA-N 235.287 0.824 30 40 BCEB N#Cc1cccc(N2C[C@@H](C(=O)O)CC2=O)c1 22221592 QWHRSJVKOXPCDV-VIFPVBQESA-N 230.223 0.996 30 40 BCEB C/N=C(/N)NCCCN1C[C@H](C)O[C@H](C)C1 58363329 YZNGQORGEQGOFK-AOOOYVTPSA-N 228.340 0.020 30 40 BCEB CCS(=O)(=O)[C@@H](CO)/C(=N\O)C(C)(C)C 96524703 UPAYLKYSSNPEBL-IVJKGPJYSA-N 237.321 0.658 30 40 BCEB COC[C@]1(C#N)CC[C@H](S(C)(=O)=O)C1 217934583 LODQMXIHNVYXAQ-DTWKUNHWSA-N 217.290 0.740 30 40 BCEB N/C(=N/CCOCC1CCC1)NC1CC1 252489297 JNUITMRHCBDIGD-UHFFFAOYSA-N 211.309 0.870 30 40 BCEB CCNC(=O)CNC(=O)c1ccc(C#N)c(C)n1 32816299 YXNBERGWNSLOQH-UHFFFAOYSA-N 246.270 0.128 30 40 BCEB N#CC1(C(=O)N2CCCCO2)CCOCC1 189561286 XYBYGLVRFUUWND-UHFFFAOYSA-N 224.260 0.861 30 40 BCEB C=CCC1(CC)C(=O)NC(=S)NC1=O 5599457 UWDYLKHIZYMJSU-UHFFFAOYSA-N 212.274 0.490 30 40 BCEB Cn1/c(=N/N=C(N)N)ccc2ccccc21 18178858 BHUQWXAHEYTYPY-GXDHUFHOSA-N 215.260 0.267 30 40 BCEB C=CCNC(=O)Cc1c(C)nc(C)[nH]c1=O 19937369 AWNOQOULEWVMPZ-UHFFFAOYSA-N 221.260 0.231 30 40 BCEB CCOc1ccc(S(N)(=O)=O)cc1C#N 20177100 SQZRBFBEGQWHOC-UHFFFAOYSA-N 226.257 0.604 30 40 BCEB N=C(N)N/N=C1\CCOc2ccc([N+](=O)[O-])cc21 376663 MMPAQXSYDVLJDR-MDWZMJQESA-N 249.230 0.564 30 40 BCEB CC(C)(C)OC(=O)N1CCN(C[C@@H]2CO2)CC1 26898665 XDRGUPXMFDJOFK-SNVBAGLBSA-N 242.319 0.938 30 40 BCEB CS(=O)(=O)C/C(=N/O)c1ccccc1 96524433 PUCDMROZMLSOMH-KTKRTIGZSA-N 213.258 0.910 30 40 BCEB C=C1[C@H](C)[C@](C)(O)O[C@]12OC(=O)C=C2OC 3952404 UEYMIBGYKZFDMD-MQOMDTIOSA-N 226.228 0.701 30 40 BCEB biogenic CC(C)(C)OC(=O)C[C@H](O)C[C@H](O)CC#N 34623936 NQTYMGFSEOSJKM-RKDXNWHRSA-N 229.276 0.744 30 40 BCEB in-vitro C=CCSc1nc2[nH]c(=O)cc(N)n2n1 49474276 UMLVHJQNHVWUFI-UHFFFAOYSA-N 223.261 0.278 30 40 BCEB N#Cc1ccc(CN2CCNC[C@@H]2C(=O)O)cc1 79439408 GSWAEMICJUHYSK-GFCCVEGCSA-N 245.282 0.417 30 40 BCEB N#CCCCCn1c(-c2cnccn2)noc1=O 89884825 JISXGZYQDZCUIC-UHFFFAOYSA-N 245.242 0.987 30 40 BCEB C=CCN(C)C(=O)N[C@H](C)[C@@H]1CN(C)CCO1 195570697 HEAPRBFICXDFGQ-MNOVXSKESA-N 241.335 0.533 30 40 BCEB Cc1c(N)cc(C#N)n1CC(=O)N1CCOCC1 225859227 OVRPZWFWVKLUST-UHFFFAOYSA-N 248.286 0.109 30 40 BCEB Cc1cc(C)c(C#N)c(OCC(N)=O)n1 40100 FXGLLDKRJXKCQG-UHFFFAOYSA-N 205.217 0.434 30 40 BCEB N#CCCn1[nH]c(=O)c(Cl)c(Cl)c1=O 1623195 KBEXTWHQQFQCHL-UHFFFAOYSA-N 234.042 0.757 30 40 BCEB CC1(C)CC(=O)C(=CNCCC(=O)O)C(=O)C1 20113265 QJYHLRUCWBCQTG-UHFFFAOYSA-N 239.271 0.893 30 40 BCEB biogenic C=CCN(CC(=O)O)C(=O)c1cscn1 86137960 FQGZFXIVDUNARQ-UHFFFAOYSA-N 226.257 0.856 30 40 BCEB CC(C)[C@H](Nc1ccc(C#N)cn1)C(N)=O 95427461 FBKKOWFLCPVHGP-JTQLQIEISA-N 218.260 0.875 30 40 BCEB NC(N)=NC(=O)Cc1ccc(Cl)cc1 96746303 STNOHBVCPOGOJS-UHFFFAOYSA-N 211.652 0.683 30 40 BCEB Cc1c(/C=C2\NC(=S)NC2=O)cc(C#N)n1C 102988475 YRWMNOVDPXEDAX-WTKPLQERSA-N 246.295 0.550 30 40 BCEB N/N=C1/C[C@H]2[C@@H]3C[C@@H]4[C@H]2CC2(OCCO2)[C@H]4[C@@H]13 104107466 XZXBRNXBDODFQG-MSIOYKSKSA-N 234.299 0.966 30 40 BCEB CC1(C)COB(c2ccncc2C#N)OC1 169748209 JFRIWKOKFKGGCR-UHFFFAOYSA-N 216.049 0.721 30 40 BCEB C=CCOC(=O)N[C@H](CCC(=O)O)C(=O)O 2042724 VXKAKRMYPYKDEB-ZCFIWIBFSA-N 231.204 0.217 30 40 BCEB N#CCOC(=O)CNC(=O)c1ccccc1 3222910 VCFUBYJGDOKKRJ-UHFFFAOYSA-N 218.212 0.483 30 40 BCEB C[C@@]1(c2cccc(C#N)c2)NC(=O)NC1=O 47844091 WUIGRSIAJLDKLZ-NSHDSACASA-N 215.212 0.613 30 40 BCEB in-vitro COc1cccc(N/N=C2/C(=O)N=N[C@@H]2N)c1 25180921 WLVLTBIAJVPSHI-ITTMYVLYSA-N 233.231 0.740 30 40 BCEB C=CCN1CCCN(CC(=O)N(C)C)CC1 69438287 GJRBPCSTDNJGDL-UHFFFAOYSA-N 225.336 0.268 30 40 BCEB N#CC1(CS(N)(=O)=O)CCCCC1 95348266 YURAAMBKVAELRL-UHFFFAOYSA-N 202.279 0.749 30 40 BCEB in-vitro Cc1nc(/N=C(\O)[C@@H]2CCCO2)n(C)n1 97374397 NAFFRXRQDDHOFP-ZETCQYMHSA-N 210.237 0.891 30 40 BCEB O=CC(C=O)c1cccc(C(=O)O)c1[N+](=O)[O-] 100000513 WHFZKCYOFGVOLR-UHFFFAOYSA-N 237.167 0.774 30 40 BCEB C=CCNC(=O)N1[C@H]2CC[C@H]1CC(O)C2 111788682 YRCHQLHJKVDBNC-IUCAKERBSA-N 210.277 0.870 30 40 BCEB CN(C)C(=O)[C@H]1CCCCN1C[C@H]1CO1 109690149 XNLZACRAAZUECN-VHSXEESVSA-N 212.293 0.328 30 40 BCEB CC(C)[C@H](C#N)NC(=O)c1cnns1 82687027 KRHFCMLYEYTMBK-LURJTMIESA-N 210.262 0.816 30 40 BCEB C=CCCS(=O)(=O)N1CCC[C@@H](CO)C1 95432871 DZIGBPANEGKSLK-SNVBAGLBSA-N 233.333 0.597 30 40 BCEB CCOc1ccc(NC(=O)C(=O)NO)cc1 5345229 GOLQFRYFMONRQE-UHFFFAOYSA-N 224.216 0.529 30 40 BCEB CN1C(=O)/C(=N\N2CCOC2=O)c2ccccc21 480267 JHZGRXLKIQRHRL-RAXLEYEMSA-N 245.238 0.819 30 40 BCEB C[C@@H]1C[C@H](CO)C[C@]1(C#N)S(C)(=O)=O 110770646 REQWKYIMUGQBID-HRDYMLBCSA-N 217.290 0.332 30 40 BCEB C=CCNC(=O)N1CCN(C[C@H](O)CC)CC1 95461035 CRSUDCDIYOTSLY-LLVKDONJSA-N 241.335 0.271 30 40 BCEB N=C(N)N/N=C\c1ccc(O)c([N+](=O)[O-])c1 30755535 JFSQYUXPKZFKEQ-WCIBSUBMSA-N 223.192 0.117 30 40 BCEB C=C1C[C@H](S(C)(=O)=O)C[C@@H]1C(=O)O 96532556 NWAKWTWWBVHCQH-BQBZGAKWSA-N 204.247 0.450 30 40 BCEB C[C@H]1OCC[C@H]1S(=O)(=O)CCCC#N 97164119 ZWJXLIGTKLHGCJ-RKDXNWHRSA-N 217.290 0.882 30 40 BCEB C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O 5500513 ADESRODTHOCWKB-QMMMGPOBSA-N 223.232 0.098 30 40 BCEB N#CCCn1nc(-c2cccnc2)oc1=O 13565808 SWZFDYFVTHHXBP-UHFFFAOYSA-N 216.200 0.812 30 40 BCEB CC(C)=NOc1nc(N(C)C)nc(N(C)C)n1 27644 RSKJSHVCRDGFRT-UHFFFAOYSA-N 238.295 0.778 30 40 BCEB C=CCOC(=O)N[C@H](CCC(=O)OC)C(=O)O 1747800 AZMSKPBAOSDWSO-SSDOTTSWSA-N 245.231 0.305 30 40 BCEB O=c1cnnc(N/N=C/c2ccc(O)cc2O)[nH]1 4158865 NWISLIQNHHMMKI-NYYWCZLTSA-N 247.214 0.022 30 40 BCEB C/C(=N\O)C(=O)NCCN1CCCCC1 5018096 GCCMLXVSHDJCTK-FMIVXFBMSA-N 213.281 0.439 30 40 BCEB N#Cc1c(Nc2cccnc2)nc(=O)[nH]c1O 46088732 MHRTUGQHQAQEMA-UHFFFAOYSA-N 229.199 0.486 30 40 BCEB C#CCNC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 97016359 UVLYSXKZACJQKP-WCQYABFASA-N 236.315 0.956 30 40 BCEB C#CCNC(=O)c1ccnc(O[C@H]2CCOC2)c1 184754762 PCDYANKTIZZIMO-NSHDSACASA-N 246.266 0.612 30 40 BCEB N#CCCCS(=O)(=O)NC1(CN)CCCC1 195544519 RLPWXNGRFRFXSB-UHFFFAOYSA-N 245.348 0.481 30 40 BCEB COC(=O)/N=C(\C(=O)OC)C(F)(F)F 1857794289 XDFCGNYGPKSMTB-XCVCLJGOSA-N 213.111 0.929 30 40 BCEB OCc1nnc(CO)n1/N=C/c1ccccc1 3091534 XLGULFMYADUCPY-WUXMJOGZSA-N 232.243 0.145 30 40 BCEB CC(C)(C)OC(=O)N1C[C@@H](N)[C@@H](C#N)C1 58041216 HTFUSRKVFAHZAU-JGVFFNPUSA-N 211.265 0.704 30 40 BCEB COc1cccc(/C=N\NC(=N)N)c1OC 31647677 MBBVCAXPOIMXDG-MLPAPPSSSA-N 222.248 0.521 30 40 BCEB C=CCCC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 85468512 AIIOPPHQAJZATC-OPRDCNLKSA-N 213.277 0.201 30 40 BCEB CC(=O)N(C)[C@H]1CCN(c2nccc(C#N)n2)C1 1888847526 QHSPBORVJAZEMN-NSHDSACASA-N 245.286 0.405 30 40 BCEB CCOC(=O)[C@H](C#N)C(=N)[C@@H]1C[C@H](C)OC1=O 5082510 RMJUZIWGUJLWDF-BIIVOSGPSA-N 238.243 0.661 30 40 BCEB COC(=O)/N=C/CC[C@@H](O)NC(=O)OC 17126575 BSRKTWQRGGUYTG-KCXGFMAWSA-N 218.209 0.278 30 40 BCEB NC(=S)N/N=C1/CSC(S)=N1 18202343 IFRBYOQKXDMTLN-UHFFFAOYSA-N 206.321 0.166 30 40 BCEB C=CC[N+]([O-])(CC=C)c1nc(N)nc(N)n1 1876 MKLOKROOXLLRKR-UHFFFAOYSA-N 222.252 0.213 30 40 BCEB in-man C=CCOC(=O)O[C@@H]1CCS(=O)(=O)C1 3163142 MZARXPBULMTYPD-SSDOTTSWSA-N 220.246 0.513 30 40 BCEB C=CCN/C(S)=N/N1CCN(C)CC1 19901475 LAFOOYXREOKSOM-UHFFFAOYSA-N 214.338 0.210 30 40 BCEB N=C(/N=C(\N)CN)Nc1cc(F)ccc1F 64220255 HADBWNZFFBKHGW-UHFFFAOYSA-N 227.218 0.627 30 40 BCEB C=CCn1c2c(ccc1=O)C[C@H](N)CC2 96260656 KQNSAFCGRQPIQU-SNVBAGLBSA-N 204.273 0.850 30 40 BCEB C#CCNC(=O)N1CC[C@H](CN(C)CCC)C1 96431343 PVNWDJMNXBAVFZ-GFCCVEGCSA-N 237.347 0.993 30 40 BCEB C[C@H]1C[C@@H](CO)C[C@@]1(C#N)S(C)(=O)=O 96532297 REQWKYIMUGQBID-YIZRAAEISA-N 217.290 0.332 30 40 BCEB C#C[C@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)O 242728135 YUUGMKJVMRILGT-WRWORJQWSA-N 225.244 0.988 30 40 BCEB COc1ccc(/C(C)=N/N=C(N)N)c(O)c1 5446312 UZNCIJTYPLTBQA-AWNIVKPZSA-N 222.248 0.398 30 40 BCEB COc1ccc(/C(C)=N/NC(=N)N)c(OC)c1 5504736 XAYCKJYIFZRPSK-VGOFMYFVSA-N 236.275 0.911 30 40 BCEB C#CCNS(=O)(=O)Cc1ccccc1 9909833 VHEDVXOZKBKNSG-UHFFFAOYSA-N 209.270 0.739 30 40 BCEB N#Cc1c(N)nc2c(c1N)C[C@@H](C(F)(F)F)O2 20389673 OWADIAVQZOVZHY-YFKPBYRVSA-N 244.176 0.983 30 40 BCEB C=CCNC(=O)N(C)C[C@@H](O)C(F)(F)F 95461070 WBOWNLVZAACJIZ-ZCFIWIBFSA-N 226.198 0.737 30 40 BCEB C=CCN1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 101130898 NITHXOHEXGCRMN-XSPKLOCKSA-N 205.213 0.111 30 40 BCEB CS(=O)(=O)[C@H]1CC[C@](C#N)(C=O)C1 217932944 MJVKJDPTDJZYQU-YUMQZZPRSA-N 201.247 0.292 30 40 BCEB C[N+](C)=C1S[C@H]2CS(=O)(=O)C[C@H]2S1 3163700 VJRLKBHLPIYTLJ-OLQVQODUSA-N 238.379 0.260 30 40 BCEB NC(N)=N/N=C/c1ccc(OC(F)F)cc1 6414933 XAKOYPAGRZGEFF-LHHJGKSTSA-N 228.202 0.895 30 40 BCEB CC(=O)O[C@H](C)CC#CCN1CCN(C)CC1 19720499 ZHUOBPAWQILWHC-GFCCVEGCSA-N 238.331 0.579 30 40 BCEB Cn1cc(CNC(=O)C2(C#N)CCOCC2)cn1 45136857 JVOGYASONILHCO-UHFFFAOYSA-N 248.286 0.357 30 40 BCEB C=CC/N=C(/N)NC[C@@H](O)COc1ccccc1 58184851 KHQLYPHVRUBLDE-LLVKDONJSA-N 249.314 0.517 30 40 BCEB O=C(ON1C(=O)CCC1=O)c1ccoc1 100362732 TWCRMRZDNRRWDC-UHFFFAOYSA-N 209.157 0.500 30 40 BCEB O=[N+]([O-])c1ccc(/C=N/Nc2nnn[nH]2)s1 4806708 WRGCFBVPJYKTNH-XVNBXDOJSA-N 239.220 0.615 30 40 BCEB C=CC/N=C(/N)NC[C@H]1COc2ccccc2O1 58162941 SUJGAPTXRFKMCX-JTQLQIEISA-N 247.298 0.917 30 40 BCEB C/N=C(/N)NC[C@H](O)c1ccc(Cl)cc1 58326833 LZPBWVWQWHWLNM-VIFPVBQESA-N 227.695 0.908 30 40 BCEB CCO[C@H]1C[C@H](N/C(=N/C)NC)C1(C)C 76061743 SFPQJUMYMNUOJD-IUCAKERBSA-N 213.325 0.985 30 40 BCEB CCS(=O)(=O)[C@@H]1CC[C@@](C#N)(C(=O)O)C1 217944314 FONFITSLJBFGND-VXNVDRBHSA-N 231.273 0.568 30 40 BCEB CN(C)C(=NCc1ccnn1C)N(C)C 225547147 JRLMNNGOQKBZJI-UHFFFAOYSA-N 209.297 0.399 30 40 BCEB N#C[C@@H](CN1CCOCC1)[C@@H](O)c1ccncc1 58159385 SXLNJIUQASYVJS-STQMWFEESA-N 247.298 0.587 30 40 BCEB CC(=O)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 14813434 QASOACWKTAXFSE-IRIVYCKASA-N 242.315 0.795 30 40 BCEB endogenous,in-man CS(=O)(=O)c1nc2ccccc2n1CC#N 21577373 GIARWQDKCKEHGX-UHFFFAOYSA-N 235.268 0.963 30 40 BCEB C/N=C(/N)NCCCC(C)(C)C1OCCO1 72301906 GDQJWXZWLFXSLA-UHFFFAOYSA-N 229.324 0.700 30 40 BCEB C=CCCC(=O)N1CCO[C@H](CC(=O)O)C1 85616780 RPGJINCMKJFGME-SECBINFHSA-N 227.260 0.655 30 40 BCEB CCS(=O)(=O)[C@@H]1CC[C@](C#N)(CO)C1 217944130 XRBCCDPJXZQIMW-BDAKNGLRSA-N 217.290 0.476 30 40 BCEB COC(=O)[C@@H]1C[C@@H]1C(=O)N(CCC#N)C1CC1 96416929 CSZFUAMRTTXIPI-VHSXEESVSA-N 236.271 0.700 30 40 BCEB C=CCOC(=O)CNc1ncc(C=O)cn1 15418399 OWSYFEPLCDGQHH-UHFFFAOYSA-N 221.216 0.430 30 40 BCEB C=CCOC[C@H](COC(C)=O)OC[C@@H]1CO1 5378730 PFBCGUUIJSVYFV-GHMZBOCLSA-N 230.260 0.536 30 40 BCEB COc1ccc(N/N=C2\C(=O)N(C)N=C2N)cc1 8694654 ASVXGJLTUBHLAE-ZROIWOOFSA-N 247.258 0.207 30 40 BCEB N#Cc1ccc(NC[C@@H]2CCNC2)nc1 57218750 XAIZURUTMBVSSY-SNVBAGLBSA-N 202.261 0.975 30 40 BCEB in-vitro COc1cccc(/C=N/n2nnnc2N)c1 532206 CEXBTZKVZWVFFH-IZZDOVSWSA-N 218.220 0.146 30 40 BCEB N#Cc1ccc(C(=O)NCC(=O)O)cc1 22211402 QWURZCQBKCZXAK-UHFFFAOYSA-N 204.185 0.373 30 40 BCEB in-vitro N/C(=N\O)c1cn(-c2ccc(F)cc2)nn1 57352123 QVWAUAKYBMQHPU-UHFFFAOYSA-N 221.195 0.501 30 40 BCEB C#CCCCCC(=O)Nc1n[nH]c(OC)n1 97048544 MACPGUNXVDUSMX-UHFFFAOYSA-N 222.248 0.945 30 40 BCEB Cc1ccccc1OC/C=N/N/C(N)=N\O 4652653 MUJBJGUKIGAQNC-WUXMJOGZSA-N 222.248 0.653 30 40 BCEB O=c1nc(N/N=C/c2ccccn2)cc[nH]1 4936205 ZCNCDMLTUAKNIL-NTUHNPAUSA-N 215.216 0.611 30 40 BCEB N#CCN(CC#N)[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 5613001 HIBBLMZYDSIZLI-JZTMSACXSA-N 218.260 0.964 30 40 BCEB COC(=O)c1cccc2c1N/C(=N\O)C2=O 13403786 ZGZNNDXMUSTJNH-UHFFFAOYSA-N 220.184 0.869 30 40 BCEB CCOC(=O)C1(C(=O)OCC)C[C@@H]1C=O 32181915 MWLAEDWMBJEXGH-SSDOTTSWSA-N 214.217 0.318 30 40 BCEB CC/N=C(/NCC)NC[C@@H](C1CC1)N(C)C 66245669 AXRVFACNTPITPX-NSHDSACASA-N 226.368 0.902 30 40 BCEB N#CCN(CC#N)[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100964830 HIBBLMZYDSIZLI-HINJVZTPSA-N 218.260 0.964 30 40 BCEB CN/C(N)=N/CCN1CCc2ccccc2C1 195529776 QCOWQKBLAXFDEA-UHFFFAOYSA-N 232.331 0.579 30 40 BCEB Cc1ccc(/C(O)=N/c2nn[nH]n2)nc1 28259980 GDGUAKQIYLPKSU-UHFFFAOYSA-N 204.193 0.539 30 40 BCEB CCOC(=O)[C@@]1(C#N)C[C@@H]1CS(C)(=O)=O 96525558 KJZDAKMIYMVFMI-VXNVDRBHSA-N 231.273 0.124 30 40 BCEB O=C(O)[C@H]1C=CC[C@H]2[C@H](O)C=CC(=O)[C@H]12 4722329 IZTKKSDDRFMLJJ-OORONAJNSA-N 208.213 0.379 30 40 BCEB N=C(N)N/N=C\c1cc([N+](=O)[O-])ccc1O 8622341 CDJNPLQGLNAZGX-WCIBSUBMSA-N 223.192 0.117 30 40 BCEB NNC(=S)N/N=C\c1ccnc2ccccc12 34256853 XEMUDXTXKGJNLK-AUWJEWJLSA-N 245.311 0.907 30 40 BCEB CCOCCn1c(=O)c(C#N)cn(C2CC2)c1=O 48834574 YTLBDAVTJUGXPU-UHFFFAOYSA-N 249.270 0.253 30 40 BCEB CN(CCC#N)CC1CCN(CCO)CC1 69630005 CCPVNVGJNJCEHV-UHFFFAOYSA-N 225.336 0.536 30 40 BCEB CC/N=C(/NCC)NCCCc1nc(C)no1 69655742 TXPJYGYCCLBROR-UHFFFAOYSA-N 239.323 0.886 30 40 BCEB C=CCCOCC/N=C(/N)N1CCSCC1 97021843 HKEDUVMYEASIMU-UHFFFAOYSA-N 243.376 0.943 30 40 BCEB C#CCN1C(=O)N[C@@](CC)(C(C)C)C1=O 97379455 QYWCPPALWAKZSV-NSHDSACASA-N 208.261 0.976 30 40 BCEB COc1ccccc1N/N=C1/C(=O)OCCN1C 103719289 GBVOOVSHTBSFGH-KAMYIIQDSA-N 249.270 0.909 30 40 BCEB N#Cc1ccc(OCCN2CCNC(=O)C2)cc1 16585620 JKOXLQOGRYFUGG-UHFFFAOYSA-N 245.282 0.369 30 40 BCEB N=C(N)SCC#CCSC(=N)N 4141702 AIVVCKWVKOVJEV-UHFFFAOYSA-N 202.308 0.243 30 40 BCEB CCC1=NN2C(=NC(=O)C/C2=N\C(C)=O)S1 5307885 JKFGJQUUYFJWGB-UXBLZVDNSA-N 238.272 0.990 30 40 BCEB Cc1ccc(/C=N/Nc2nnc(C)n2N)o1 15081743 AROVWJNJBHAFAG-VZUCSPMQSA-N 220.236 0.648 30 40 BCEB N#Cc1cccc(C(=O)N[C@@H]2CNC(=O)C2)c1 75158288 KIJFFKPSALFOTF-JTQLQIEISA-N 229.239 0.177 30 40 BCEB CN1CCN(N[C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1 100988717 QTNHSTRWIPBCKE-AJXIWLFPSA-N 238.335 0.367 30 40 BCEB CCOC(=O)[C@]1(C#N)CC[C@H](S(C)(=O)=O)C1 217933216 YGCUGCKKWZRCSP-WCBMZHEXSA-N 245.300 0.657 30 40 BCEB COc1cccc(C#N)c1S(N)(=O)=O 238360953 APQKFHZMDDRCFF-UHFFFAOYSA-N 212.230 0.214 30 40 BCEB O=c1ccn(C/C=N/Nc2ccccc2)c(=O)[nH]1 4070571 ZLNKZEXORAJKAY-NTUHNPAUSA-N 244.254 0.635 30 40 BCEB CN(C)c1ccc(/C=N\NC(=N)N)cc1 31342769 KGSVTIOPRMVDLA-QPEQYQDCSA-N 205.265 0.570 30 40 BCEB C=CCN(CC=C)C(=O)CN1CCC(O)CC1 40460717 BZHMTSYQTLSAEC-UHFFFAOYSA-N 238.331 0.644 30 40 BCEB O=C(ON1C(=O)CCC1=O)c1ccccc1O 59332883 AWZUHVDJTBEXNW-UHFFFAOYSA-N 235.195 0.613 30 40 BCEB CN(C)C[C@H]1CN(c2ncccc2C#N)CCO1 69773121 PSYQTEKGMXWDCK-LBPRGKRZSA-N 246.314 0.720 30 40 BCEB CC1(C)CO[C@](NN)(C(F)(F)F)C/C1=N\N 100098883 TXEJUMYLNCHJQX-ZKHZFVRRSA-N 240.229 0.470 30 40 BCEB O=C1CN[C@H](c2ccccc2[N+](=O)[O-])N1O 1707074 YVLWPQUUEHTKJI-VIFPVBQESA-N 223.188 0.414 30 40 BCEB C#CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 4843830 MVLXYYBXGPWHBX-JLIMGVALSA-N 220.224 0.686 30 40 BCEB N/C(=N\O)c1ccc(N2CCOCC2)cc1 19865636 LWOIRPVPBUSOJW-UHFFFAOYSA-N 221.260 0.618 30 40 BCEB N#Cc1ccc(NCCOCCO)nc1 44893281 KCNIOFLSVOOTED-UHFFFAOYSA-N 207.233 0.374 30 40 BCEB O=C(O)/C(Cc1n[nH]nc1-c1ccccc1)=N\O 4879765 FDTSMSLETVPFQT-ZROIWOOFSA-N 246.226 0.929 30 40 BCEB N#Cc1ccc(C(=O)OCC(N)=O)c(F)c1 6862858 VIDFLXVLZAKIII-UHFFFAOYSA-N 222.175 0.339 30 40 BCEB C[C@H](C#N)Sc1n[nH]c(=O)n1C1CC1 8503995 FELMBVKDHLUGBT-RXMQYKEDSA-N 210.262 0.910 30 40 BCEB CC1(C)C[C@](C)(O)[C@@H]([n+]2ccccc2)C(=O)N1 6591218 MJLFGXCVJUTUTE-GWCFXTLKSA-O 235.307 0.565 30 40 BCEB N#Cc1ccc(OCC(=O)N2CCNC2=O)cc1 9377632 HSNYAJXZCILHIC-UHFFFAOYSA-N 245.238 0.489 30 40 BCEB C=CCn1cnc2c(nnn2CC)c1=O 13531312 DCPVVDCCBVQROD-UHFFFAOYSA-N 205.221 0.194 30 40 BCEB N#Cc1ccc(N2C[C@H](O)C[C@@H]2C(=O)O)cc1 19867249 JTUMMXIPTKTCHV-GHMZBOCLSA-N 232.239 0.582 30 40 BCEB COc1cccc(C(=O)NC[C@@H]2CO2)c1OC 95096902 YJVCYTOFFLVBIE-MRVPVSSYSA-N 237.255 0.832 30 40 BCEB Cc1cc(=O)c(OC/C(O)=N/c2ncn[nH]2)c[nH]1 95473078 BGSPWJPMBCZQAS-UHFFFAOYSA-N 249.230 0.468 30 40 BCEB Cc1n[nH]c(N/N=C/c2ccncc2)nc1=O 3945110 WJMHCLJKVCDCKA-WUXMJOGZSA-N 230.231 0.314 30 40 BCEB N#Cc1ccc(N2CCC(O)CC2)nc1 19487970 VDQFEUGDTPBSRH-UHFFFAOYSA-N 203.245 0.914 30 40 BCEB in-vitro CN(C)/N=C/c1ccc(/C=N\NC(N)=S)cc1 36370353 POSHFQGLPYBQSZ-MFUUIURDSA-N 249.343 0.749 30 40 BCEB CCNC(=NCc1cc(C)ncn1)NCC 97229885 GVNCUDTYQUCZAE-UHFFFAOYSA-N 221.308 0.860 30 40 BCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)C#N 252516153 QIXZYZVEAOQAHO-GMTAPVOTSA-N 236.296 0.418 30 40 BCEB NC(=S)N(CC(=O)O)/N=C/c1ccccc1 408734953 HQJNJWKBKQKHFJ-WUXMJOGZSA-N 237.284 0.651 30 40 BCEB N#Cc1nc(NC(=O)c2ccoc2)[nH]c1C#N 26269953 XXMJXQIUUOFXPD-UHFFFAOYSA-N 227.183 0.998 30 40 BCEB CC(C)/N=C(/NCC(=O)N(C)C)N1CCCC1 175009984 AAHVGQGUPJJCIN-UHFFFAOYSA-N 240.351 0.524 30 40 BCEB CO[C@H]1C(=O)N(c2ccccc2F)[C@@H]1C=O 218281050 JCFYIVRZPZURFE-NXEZZACHSA-N 223.203 0.755 30 40 BCEB C=CCNC(=O)COc1cccc(N)c1 38055305 CDWZTJMEZJQWED-UHFFFAOYSA-N 206.245 0.950 30 40 BCEB CCCCOC[C@H](S)CNC(N)=O 5652236 LRBLTXQGTAGUBE-SSDOTTSWSA-N 206.311 0.770 30 40 BCEB CN(C)/C=C(/N=C(C#N)C#N)C1OCCO1 16940156 BZSAXISSPDKZFZ-VQHVLOKHSA-N 220.232 0.250 30 40 BCEB C=CCOC(=O)CC(=O)C(=O)OCC=C 1609019 UNEHOSJPIZAAGH-UHFFFAOYSA-N 212.201 0.404 30 40 BCEB CCNC(=O)NC(=O)COc1ccccc1C#N 3445307 UNUQVPWCWIQWSS-UHFFFAOYSA-N 247.254 0.783 30 40 BCEB N/C(=N/O)c1n[nH]cc1Br 4277649 VUTNQBYDDJNENB-UHFFFAOYSA-N 205.015 0.267 30 40 BCEB COc1ccc(/C=N/N=C(N)N)cc1O 33961036 VJUKLPVGDUQZDK-LFYBBSHMSA-N 208.221 0.008 30 40 BCEB N#Cc1cc(N)ccc1Sc1nncn1N 70462473 GAPXZSVQVPYWGS-UHFFFAOYSA-N 232.272 0.597 30 40 BCEB Cc1ccc(OCC(=O)NC[C@@H]2CO2)cc1 95096786 LCXMPBXEFOLQTK-LLVKDONJSA-N 221.256 0.889 30 40 BCEB O=C(NC[C@@H]1CO1)c1ccc2c(c1)OCCO2 95097073 MGBLMTFEZJLSRS-SECBINFHSA-N 235.239 0.586 30 40 BCEB C=CCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 3093202 SFQPLYODGHLYEP-UHFFFAOYSA-N 247.298 0.993 30 40 BCEB C#CCNC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 97016357 UVLYSXKZACJQKP-YPMHNXCESA-N 236.315 0.956 30 40 BCEB C=CCNC(=O)[C@H](C#N)c1ccccn1 95455098 FZMULNDTDPGIRV-SECBINFHSA-N 201.229 0.991 30 40 BCEB C[C@@H]1C[C@H](O)C=C2C(=O)C=C[C@@H](O)[C@]21C 82157710 MPVZRKBKGSHLGP-FCMYFTRRSA-N 208.257 0.820 30 40 BCEB biogenic CCOc1ncnc2c1CN(CC#N)CC2 65458866 RNEDSAMGWVUTQZ-UHFFFAOYSA-N 218.260 0.757 30 40 BCEB O=C(c1cncc(F)c1)N1CC[C@@H]2O[C@@H]2C1 95097619 BVBGRWZUYXVMDJ-VHSXEESVSA-N 222.219 0.834 30 40 BCEB O=C(ON1C(=O)CCC1=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 100362791 XMCIHUNYRDAXMZ-HRDYMLBCSA-N 235.239 0.806 30 40 BCEB C#CCOC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 100445627 MVLXYYBXGPWHBX-IMSYWVGJSA-N 220.224 0.686 30 40 BCEB O=C1N=C(O)[C@H](/C=C2\C=CC=CC2=O)C(=O)N1 100472274 AVRFBBWDPAHCPV-AATRIKPKSA-N 232.195 0.430 30 40 BCEB Nn1cnnc1N/N=C/c1c[nH]c2ccccc12 5604859 OTAZHPHBGOONOY-MKMNVTDBSA-N 241.258 0.919 30 40 BCEB N#Cc1ccc(-c2n(O)cc[n+]2[O-])cc1 6225322 HHNNFLBKKVPGCT-UHFFFAOYSA-N 201.185 0.897 30 40 BCEB C/N=C1\S[C@@H](CC(=O)NC(C)C)C(=O)N1C 12377696 CCPTZSNXZOMMRF-UKMFXHQASA-N 243.332 0.461 30 40 BCEB Cc1cccc(/C=N/Nc2nc(=O)cn[nH]2)c1 15987479 PMAXFDXSMFJENZ-WUXMJOGZSA-N 229.243 0.919 30 40 BCEB CN(CCOc1ccc(C#N)cc1)CC(N)=O 37268520 SAHHBBLFWDOHSJ-UHFFFAOYSA-N 233.271 0.354 30 40 BCEB C#CC[C@H](NC(=O)CCc1ccc(C)o1)C(N)=O 95441589 OSGFVVUYNHZHBV-NSHDSACASA-N 248.282 0.514 30 40 BCEB C/C(=N/N[C@@H]1CCS(=O)(=O)C1)C1CC1 5612511 IWWLNQDUJPRMTK-SBMLRHLQSA-N 216.306 0.549 30 40 BCEB COCC/N=C(/N)NCc1ccc(OC)cc1 58166040 MGGKAIZLCGAUDO-UHFFFAOYSA-N 237.303 0.746 30 40 BCEB N/C(=N\CCOC1CCCC1)N1CCOCC1 170908288 IJODCIBRLDFFAI-UHFFFAOYSA-N 241.335 0.593 30 40 BCEB CN(C)S(=O)(=O)Oc1ccc(C#N)cc1 2169251 JEYKIXBOCPVDNP-UHFFFAOYSA-N 226.257 0.743 30 40 BCEB O=C(O)[C@@H]1CCCN1C(=O)CCS 3814167 HYIXVZHJZDSDBA-LURJTMIESA-N 203.263 0.382 30 40 BCEB COc1ccc(/C(C)=N/NC(=N)N)cc1OC 5786263 RXDPMVYTISOCBV-VGOFMYFVSA-N 236.275 0.911 30 40 BCEB Cc1cccc(N/N=C2\C(=O)N(C)N=C2N)c1 6055107 ZCXOLQISHSMJLD-ZROIWOOFSA-N 231.259 0.507 30 40 BCEB C=CCO[C@H]1CO[C@H]2[C@H](OCC=C)CO[C@H]12 17301364 VPRMGOPLYBDBLB-IWDIQUIJSA-N 226.272 0.926 30 40 BCEB COc1cccc(C#N)c1OCC(N)=O 23127124 VFLPNDBTXLEXHK-UHFFFAOYSA-N 206.201 0.431 30 40 BCEB CC(C)N1CC[C@H](COS(C)(=O)=O)C1 39320978 HWNRZIFZPQQCCU-VIFPVBQESA-N 221.322 0.693 30 40 BCEB C#Cc1cccc(NC(=O)CNC(=N)N)c1 65520181 OIAYDYNNQTZFPI-UHFFFAOYSA-N 216.244 0.089 30 40 BCEB COC(=O)C#Cc1cn(C)nc1C1CC1 72339663 SDBIJAZOXSZKQS-UHFFFAOYSA-N 204.229 0.822 30 40 BCEB CC1(C)CN(CC/N=C(\N)NC2CC2)CCO1 171146098 JFSQVFIKAMGFRO-UHFFFAOYSA-N 240.351 0.164 30 40 BCEB CS(=O)(=O)[C@H]1CC[C@](C#N)(C(=O)O)C1 217934140 VGWBIQMRZKFMRB-XPUUQOCRSA-N 217.246 0.178 30 40 BCEB O=C(O)/C(=N\O)c1cnnn1-c1ccccc1 1710269 SUTQOELSMLKSLH-XFXZXTDPSA-N 232.199 0.530 30 40 BCEB CS(=O)(=O)OC[C@@H]1COc2ccccc2O1 4974440 DKZOUTWWMFKQGK-QMMMGPOBSA-N 244.268 0.803 30 40 BCEB CO/N=C\[C@H]1CCN(c2ncccn2)C1=O 5248321 URZAOSVZJDRHTH-CWWTZMIASA-N 220.232 0.462 30 40 BCEB COc1ccccc1/C=N/N1CC(=O)NC1=O 8216726 XPAPBRZXSKNDLT-WUXMJOGZSA-N 233.227 0.581 30 40 BCEB C#CCNCc1ccc2c(c1)n(C)c(=O)n2C 35287293 JNQYMEOYMKPTCK-UHFFFAOYSA-N 229.283 0.600 30 40 BCEB Cc1cc(N2CCN(C=O)CC2)ncc1/C=N/O 72223670 CXIVBJDTRWBAFI-RIYZIHGNSA-N 248.286 0.477 30 40 BCEB Cn1ccnc1S(=O)(=O)CCCC#N 97050199 OFDMQDZOFXYQKC-UHFFFAOYSA-N 213.262 0.498 30 40 BCEB Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1 100096847 YCFHABLYVYPXAP-UHFFFAOYSA-N 234.211 0.490 30 40 BCEB N#C[C@@H](C(=O)O)[C@@H]1C(=O)Nc2ccccc21 40236 DQGDHSNPSSYJGU-VXNVDRBHSA-N 216.196 0.947 30 40 BCEB Oc1ccc(/C=N/n2cncn2)c(O)c1 4737984 NPLQTZHEMFLBAA-NYYWCZLTSA-N 204.189 0.572 30 40 BCEB C[C@H](OC(=O)CCc1ccc(C#N)cc1)C(N)=O 12956090 LAYYSYQVAXVCKS-VIFPVBQESA-N 246.266 0.908 30 40 BCEB C[C@@H](C#N)CN(C)C(=O)c1cnn(C)c1 42460159 XNQJYWXHWLCHJD-QMMMGPOBSA-N 206.249 0.652 30 40 BCEB CCc1cc(-n2cnc(C#N)n2)ncn1 61843164 NJQHYHPVKHZSFH-UHFFFAOYSA-N 200.205 0.491 30 40 BCEB N#Cc1ccc(S(=O)(=O)N2CCC2)nc1 70453829 QBFOLYYAGMMGJV-UHFFFAOYSA-N 223.257 0.348 30 40 BCEB CN(CCCCC#N)Cc1ncnn1C 72305639 BNYLSSAFKZYHIE-UHFFFAOYSA-N 207.281 0.941 30 40 BCEB C#C[C@H](C)OC(=O)c1c(C)nn(C)c1OC 78948531 FKWWHDMRKYTNHR-ZETCQYMHSA-N 222.244 0.916 30 40 BCEB CC1(C)OB(c2cccnn2)OC1(C)C 169748052 JDVCSMNDMZIXCC-UHFFFAOYSA-N 206.054 0.776 30 40 BCEB CC1(C)CC[C@@H](C/N=C(\N)N2CCOCC2)O1 186888143 PEWOLEKOCKSBGB-JTQLQIEISA-N 241.335 0.591 30 40 BCEB C=C(Cl)CN1CCNC(=O)[C@@H]1CC(=O)OC 32770664 RPELESJMQQNXOO-QMMMGPOBSA-N 246.694 0.102 30 40 BCEB N#Cc1ccccc1OCC(=O)N1CCOCC1 3445359 GHEMITVBWPTBDA-UHFFFAOYSA-N 246.266 0.796 30 40 BCEB C#CCS(=O)(=O)c1ccc(CO)cc1 96300570 JPWAVIPDHLCZIA-UHFFFAOYSA-N 210.254 0.586 30 40 BCEB in-vitro COCCNc1ncnc2c1cnn2CCC#N 97200109 YMEJJAIHHRXVQS-UHFFFAOYSA-N 246.274 0.798 30 40 BCEB C=CCNC(=O)C(=O)NC1CCC(C)CC1 408707089 GUAAVCNNFMSCJN-UHFFFAOYSA-N 224.304 0.984 30 40 BCEB C[P@@](=O)(NN=CC(=O)O)c1ccccc1 301054503 WVZGIZIOVGJHLH-HNNXBMFYSA-N 226.172 0.880 30 40 BCEB C=C1C[C@@H](CO)C[C@@]1(CO)S(=O)(=O)CC 96532376 XSLRLJSMBRQDCV-ZJUUUORDSA-N 234.317 0.111 30 40 BCEB CC(=S)N/C=C1/C(=O)C=C(C)OC1=O 17221880 CMJDUTJRAAHFJJ-DAXSKMNVSA-N 211.242 0.837 30 40 BCEB C=C(C)CN(C)C[C@@H]1CCS(=O)(=O)C1 89914039 DEAVBWOHEIREQB-JTQLQIEISA-N 217.334 0.929 30 40 BCEB C#CCN(C)[C@@H](C)[C@H](C)S(C)(=O)=O 71904632 DTSLNMNMPXFTEN-IUCAKERBSA-N 203.307 0.373 30 40 BCEB O=C1Nc2cc3c(cc2/C1=N/O)OCCO3 12504658 FRWLGSXBAVUPQO-UHFFFAOYSA-N 220.184 0.588 30 40 BCEB NC(=S)N/N=C1\C(=O)Sc2ccccc21 6252757 MHUFVPDGHCHICS-XFFZJAGNSA-N 237.309 0.856 30 40 BCEB CC(C)(C)[C@H](O)CN1CCN(CC#N)CC1 69627812 YXYGDWSUYAESRB-LLVKDONJSA-N 225.336 0.535 30 40 BCEB C=CCn1nnnc1Cn1cc([N+](=O)[O-])cn1 96193759 KLMJHYDLRGBWPN-UHFFFAOYSA-N 235.207 0.012 30 40 BCEB C#CCNC(=O)c1cnn2c(C)cc(C)nc12 32795569 XSYQYZOIARXMMT-UHFFFAOYSA-N 228.255 0.709 30 40 BCEB CN1CCN([C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)CC1 100971152 WLTYDLCRBUYWEQ-CPKUAUQYSA-N 223.320 0.863 30 40 BCEB CCN(CC)CCn1cnc(C#N)c1C#N 97232547 XZVQOBJCQSDSGJ-UHFFFAOYSA-N 217.276 0.968 30 40 BCEB Cc1cc(/C=N/O)cnc1N1CCNCC1 72222524 USGRWHHFDWRBSB-RIYZIHGNSA-N 220.276 0.608 30 40 BCEB COc1ccc(NC(=O)[C@H](N)C#N)cc1 90547821 MCGZCCGAWKYHSG-SECBINFHSA-N 205.217 0.485 30 40 BCEB N#Cc1ccnc(N2CCN(CCCO)CC2)c1 51877452 XYDWPGJMVWCXSS-UHFFFAOYSA-N 246.314 0.458 30 40 BCEB COc1ccc(/C=N/n2nnnc2N)cc1OC 259821 QRUFWTHKIDRPHN-WUXMJOGZSA-N 248.246 0.155 30 40 BCEB C#CCn1ccn(CC2CC2)c(=O)c1=O 1775970084 AJWAIIZPVXYJKO-UHFFFAOYSA-N 204.229 0.053 30 40 BCEB C[C@@H](/C(=N\NC(=N)N)c1ccccc1)N(C)C 4804798 YMTKGUAJBBQIJX-CQKLXZJXSA-N 233.319 0.824 30 40 BCEB Cc1ccc(S(=O)(=O)N/N=C\C(=O)O)cc1 5084911 TUYHVIQNWSSXND-POHAHGRESA-N 242.256 0.344 30 40 BCEB C=CCNC(=O)N(C)[C@H]1CCS(=O)(=O)C1 95350785 JMMTUVFDAVPVHZ-QMMMGPOBSA-N 232.305 0.001 30 40 BCEB N#Cc1cnn2c(=O)c3c([nH]c12)CCC3 100224514 DPLYBDFIFAMLDG-UHFFFAOYSA-N 200.201 0.383 30 40 BCEB N#C[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccccc1 217974596 NTRSZJLZJNQQLX-UWVGGRQHSA-N 222.269 0.454 30 40 BCEB C=CCN1CC[C@@H](N(C)Cc2cn(C)nn2)C1=O 531948694 CEQZCPUGBZRRQV-LLVKDONJSA-N 249.318 0.034 30 40 BCEB C=CCN1CCO[C@@H]2CCN(C(C)=O)CC[C@H]21 2055745640 PUIAGVFKOUCGBU-CHWSQXEVSA-N 238.331 0.884 30 40 BCEB N#CCC(=O)N1N=CC[C@]1(O)C(F)(F)F 5447363 AGFOVAFTJYDQDR-LURJTMIESA-N 221.138 0.369 30 40 BCEB O=[N+]([O-])c1ccc(/C=N/Nc2nnn[nH]2)o1 5514087 RWNJZTDXSLJHEL-XVNBXDOJSA-N 223.152 0.147 30 40 BCEB CN(CC(=O)NCCC#N)Cc1ccco1 27354291 KEPCULVXKJPNFI-UHFFFAOYSA-N 221.260 0.741 30 40 BCEB COc1cc(/C(N)=N/O)c(OC)c2c1OCO2 35324988 WDMPVZDQCVSJTQ-UHFFFAOYSA-N 240.215 0.527 30 40 BCEB CN(C)C[C@@H]1CN(c2ccc(C#N)cn2)CCO1 69773530 YYWXICOFTGVSRN-GFCCVEGCSA-N 246.314 0.720 30 40 BCEB C=CCNC(=O)N1CCCN(CC)CC1 71913561 UMQNWDXCUCJEGQ-UHFFFAOYSA-N 211.309 0.910 30 40 BCEB COC(=O)[C@H](NCc1ccc(C#N)o1)[C@H](C)O 191962816 GWNUFYUPMZEBAU-OIBJUYFYSA-N 238.243 0.163 30 40 BCEB CCNC(=NCc1cnn(C)c1C)NCC 195546352 WRLHIWVEBZLXPE-UHFFFAOYSA-N 223.324 0.804 30 40 BCEB COc1cc([C@@H](C#N)S(=O)(=O)O)ccc1O 3594300 FUWIRTHEKLEREX-SECBINFHSA-N 243.240 0.853 30 40 BCEB C=CCNC(=O)NCc1cccc(C(N)=O)c1 29318836 GHGAGYNYKRGKMB-UHFFFAOYSA-N 233.271 0.771 30 40 BCEB CN1CCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1 100971155 WLTYDLCRBUYWEQ-FUYHBFSISA-N 223.320 0.863 30 40 BCEB CCOC(CCN=C(NC)NC)OCC 225544808 WSILXHKZFIGJHN-UHFFFAOYSA-N 217.313 0.570 30 40 BCEB C=C1CCCN(C(=O)Cn2ncccc2=O)C1 667619414 LUOVSOOFAVRLKL-UHFFFAOYSA-N 233.271 0.422 30 40 BCEB N=C(N)N/N=C/c1cc(Cl)ccc1O 1692407 JHAWOOHRWJYHGO-UUILKARUSA-N 212.640 0.863 30 40 BCEB N#CCOC(=O)C[C@H](NC(N)=O)c1ccccc1 11685968 XDGQATFCVVOEQO-JTQLQIEISA-N 247.254 0.853 30 40 BCEB CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2C(=O)O 15423868 AETMODNNPAXQNX-ZCFIWIBFSA-N 237.255 0.850 30 40 BCEB CC(C)(O)CSc1ncc(C#N)c(N)n1 71914707 ISYDFUIVWDQLOG-UHFFFAOYSA-N 224.289 0.793 30 40 BCEB CCOC(=O)[C@@]1(C#N)C[C@@H]1CS(=O)(=O)CC 96525620 UEKWAUOGHTVSJX-PSASIEDQSA-N 245.300 0.514 30 40 BCEB N#CC(C#N)/N=N\c1ccc(S(N)(=O)=O)cc1 100435176 LZKLFPQFCFFTEA-YPKPFQOOSA-N 249.255 0.833 30 40 BCEB O=C(O)/C(=N/O)c1cnnn1-c1ccccc1 104100993 SUTQOELSMLKSLH-FMIVXFBMSA-N 232.199 0.530 30 40 BCEB CN1CC[C@H]2C3=CC(=O)C(=O)C=C3N(C)[C@H]21 256049829 BQPQTXKDVSKPDJ-JVXZTZIISA-N 218.256 0.172 30 40 BCEB COc1ccc(C=[N+](C)[O-])c(C(=O)O)c1OC 104045337 SNVOOOQGWXYFLH-UHFFFAOYSA-N 239.227 0.961 30 40 BCEB N#C[C@@]1(CO)COC[C@@H](c2ccccc2)N1 309518139 WLYURHFJZRQFAC-NWDGAFQWSA-N 218.256 0.602 30 40 BCEB CSC(/N=C/N(C)C)=N/C=[N+](C)C 95691948 DRDWTVMKXWOWMA-UHFFFAOYSA-N 201.319 0.596 30 40 BCEB O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@@H]1CO1 95097021 STVHYVSFJDXADL-XCRNYIDWSA-N 247.250 0.944 30 40 BCEB C[C@H](CN(C)c1ccc(C#N)cn1)c1nnn[nH]1 97377603 VUTPAYCOIVHFOK-MRVPVSSYSA-N 243.274 0.706 30 40 BCEB N#Cc1cn(CC(F)F)nc1[N+](=O)[O-] 1548918781 HFNZSKBVCWXSEB-UHFFFAOYSA-N 202.120 0.928 30 40 BCEB C=CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O 16051332 NITHXOHEXGCRMN-KZVJFYERSA-N 205.213 0.111 30 40 BCEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1 3186748 ZVAUIOCKQCXMGQ-UHFFFAOYSA-N 214.228 0.363 30 40 BCEB CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N 8737416 KNKRUHMUNWCENU-UHFFFAOYSA-N 237.646 0.896 30 40 BCEB Cc1n[n+](CC(=O)c2ccccc2)c(C)n1N 27788928 LRWFRNXARZPLEH-UHFFFAOYSA-N 231.279 0.384 30 40 BCEB N#CCS(=O)(=O)c1ccccc1[N+](=O)[O-] 35676545 GHPMKTYAHVZTBO-UHFFFAOYSA-N 226.213 0.892 30 40 BCEB CCNC(=O)CNCc1cc(C#N)n(C)c1C 40464605 RPBXCBGKERYCMF-UHFFFAOYSA-N 234.303 0.431 30 40 BCEB CN(CCOc1ccccc1)CC(=O)NCC#N 65503633 ZFUNQIWOJFJEHA-UHFFFAOYSA-N 247.298 0.637 30 40 BCEB CN(CCOS(C)(=O)=O)c1ccccn1 91302827 KINBXOGYIUYABI-UHFFFAOYSA-N 230.289 0.494 30 40 BCEB C#CC[C@H](NC(=O)c1ccc(C)s1)C(N)=O 95441585 XSECOUYUKYYBRG-QMMMGPOBSA-N 236.296 0.664 30 40 BCEB C[C@H]1C(C#N)(C#N)[C@]2(C#N)CO[C@]1(C)OC2=N 100720610 ODRWBZAABDXWPM-BCMRRPTOSA-N 230.227 0.920 30 40 BCEB Cn1c(=O)n(C)c2cc(/C=N/O)ccc21 108596110 LPGXTTGNWQVFJM-IZZDOVSWSA-N 205.217 0.685 30 40 BCEB CC1(C)OC[C@H](COS(C)(=O)=O)O1 2569296 YGNUPHMVMXPKGU-ZCFIWIBFSA-N 210.251 0.114 30 40 BCEB in-vitro C[C@H]1CC(=O)C2=C(C1)NC(=O)C[C@@H]2C(=O)O 20134427 YXNVWWAFQBJWRC-RITPCOANSA-N 223.228 0.460 30 40 BCEB C=CCC1(c2ccccc2)C(=O)NC(=O)NC1=O 5194015 WOIGZSBYKGQJGL-UHFFFAOYSA-N 244.250 0.867 30 40 BCEB biogenic,in-vitro Nc1nnnn1N=Cc1cc(Cl)ccc1O 13124281 WCGJNCYZQXYLMQ-UHFFFAOYSA-N 238.638 0.497 30 40 BCEB C#CCNC(=O)[C@H](C)c1c(C)nn(C)c1C 69978398 WYYOMDRQIOJHKT-MRVPVSSYSA-N 219.288 0.890 30 40 BCEB O=C(O)CC/C(=N\Nc1ccccn1)C(=O)O 95095491 GJYSVWMOPPSVQZ-KPKJPENVSA-N 237.215 0.799 30 40 BCEB CS(=O)(=O)C/C(=N/O)c1ccc(N)cc1 96524438 OPLHMXLSRISUFS-LUAWRHEFSA-N 228.273 0.492 30 40 BCEB C=C(C)CN(CC)S(=O)(=O)N(C)C 97205838 RGKHTVWSUBDJNP-UHFFFAOYSA-N 206.311 0.691 30 40 BCEB CCc1c(C)[nH]c2c(C#N)cnn2c1=O 100257937 AEGZTINJBDVGEP-UHFFFAOYSA-N 202.217 0.765 30 40 BCEB O=C(ON1C(=O)CCC1=O)c1ccsc1 100362723 WEOJYDZVSXRFIS-UHFFFAOYSA-N 225.225 0.969 30 40 BCEB C[C@H]1CN1C1=CC(=O)C(N2C[C@@H]2C)=CC1=O 100971694 JVACXZNHLRSLFZ-CGNUNGTMSA-N 218.256 0.314 30 40 BCEB O=C(NO)/C(CC(=O)c1ccccc1O)=N\O 104238297 RGBIMROYOCKPCU-XFFZJAGNSA-N 238.199 0.301 30 40 BCEB C=CCN(C(=O)CC)[C@@H]1CCS(=O)(=O)C1 217352994 BUBHSZCSVPHYJE-SECBINFHSA-N 231.317 0.598 30 40 BCEB N#CC1(C#N)[C@H](C(N)=O)[C@@H]1c1cccnc1 1295838 AITDDEFWHXCIGF-IUCAKERBSA-N 212.212 0.314 30 40 BCEB N#Cc1cccc(N2C[C@H](C(=O)O)CC2=O)c1 22221593 QWHRSJVKOXPCDV-SECBINFHSA-N 230.223 0.996 30 40 BCEB CCOC(=O)[C@H](C#N)[C@H]1CCS(=O)(=O)C1 3098891 URGBZEUFVCDDMN-JGVFFNPUSA-N 231.273 0.124 30 40 BCEB N#Cc1cc(C(=O)Nc2ccn[nH]2)c[nH]1 95466082 LYMOVQVZRJJKLE-UHFFFAOYSA-N 201.189 0.862 30 40 BCEB CC[C@@H](C)NC(=O)Cn1c(C)nc(C#N)c1C#N 195574475 LEGOQWYGABNZMT-MRVPVSSYSA-N 245.286 0.850 30 40 BCEB COC(=O)C1=C[C@@H]2C(C(C)=O)=C(C)O[C@@H]2O1 3467307 ANEOMTWFJPDKKX-RDDDGLTNSA-N 224.212 0.909 30 40 BCEB Nc1ncnn2c(C#CCCO)ccc12 140077555 ZAVNFPBNSPTLOY-UHFFFAOYSA-N 202.217 0.045 30 40 BCEB COCCNC(=O)c1cccc(C#N)c1 19474325 HXYRWGOLDCSYEK-UHFFFAOYSA-N 204.229 0.934 30 40 BCEB CN1CCN(c2ccccc2/C(N)=N/O)CC1 20075723 BJPPZWZJGDLCPT-UHFFFAOYSA-N 234.303 0.533 30 40 BCEB NC(=N/[N+](=O)[O-])/N=C/c1ccc2c(c1)OCO2 6829239 DSDPCDQFAIZYSA-NYYWCZLTSA-N 236.187 0.341 30 40 BCEB COc1cccc(N/N=C2/C=NNC2=O)c1 5625644 IDQOXOBOQVDYOJ-UHFFFAOYSA-N 218.216 0.579 30 40 BCEB N#CCOc1ccccc1/C=C1/NC(=O)NC1=O 409059676 WQMORQSACAPIBH-VQHVLOKHSA-N 243.222 0.769 30 40 BCEB O=C[C@H]([C@@H](C=O)CO)n1ncc2ccccc21 1751109 BEXLORQQGDIHQF-CMPLNLGQSA-N 232.239 0.584 30 40 BCEB O=C1CC(Nc2ccccc2)=C([N+](=O)[O-])C(=O)N1 4774502 YUMYAVKRZVUKJF-UHFFFAOYSA-N 247.210 0.633 30 40 BCEB Cn1ncc(/N=C/c2ccccc2O)c1C(N)=O 500862 HVTZEPJHXMOGFQ-MKMNVTDBSA-N 244.254 0.975 30 40 BCEB CC(C)(C)C(=O)C[N+]12CN3CN(CN(C3)C1)C2 19321883 CKHWLJOWEUKHDL-UHFFFAOYSA-N 239.343 0.110 30 40 BCEB C=CCn1cc(N2C(=O)C=CC2=O)cn1 72209832 KQWBZAXMYBDMCC-UHFFFAOYSA-N 203.201 0.499 30 40 BCEB C[C@H]1CC(=O)C=C(Nc2nonc2N)C1 96837524 QSFHIGZXGIELSE-RXMQYKEDSA-N 208.221 0.947 30 40 BCEB C#Cc1ccc([C@H]2C[C@@]2(N)C(=O)O)cc1 242718240 XHBZDIYAABPEJB-PWSUYJOCSA-N 201.225 0.937 30 40 BCEB N/C(=N/C[C@@H]1CCC=CO1)N1CCOCC1 252489574 JUDBRQFOCKQLDX-JTQLQIEISA-N 225.292 0.326 30 40 BCEB N#C[C@]1(CO)CO[C@H]2Cc3ccccc3[C@@H]2N1 1772820927 YBQAGVMAJLVLCP-AVGNSLFASA-N 230.267 0.527 30 40 BCEB Cc1nnc(N/N=C/c2ccc(O)cc2)n1N 5344119 TYQXEXSJAGSRGN-WUXMJOGZSA-N 232.247 0.452 30 40 BCEB NC(=S)N/N=C/c1noc(-c2ccccc2)n1 6575935 UTSYLNWKVHKJRC-WUXMJOGZSA-N 247.283 0.904 30 40 BCEB CN(C/C(O)=N/c1ncn[nH]1)C(=O)c1ccco1 26258854 LQAIWMJQOJOYQX-UHFFFAOYSA-N 249.230 0.758 30 40 BCEB C[C@H](OCC1CC1)C(=O)n1ncc(C#N)c1N 57557091 SINVXRVLRDRBON-ZETCQYMHSA-N 234.259 0.792 30 40 BCEB C#CCOC(=O)C[N+]1(CC#C)CCCCC1 1820807 NFRFKPQYIYLJLU-UHFFFAOYSA-N 220.292 0.797 30 40 BCEB CC1(C)OB(c2cc(C#N)cnc2N)OC1(C)C 199488281 DWEQXSRYONVIOL-UHFFFAOYSA-N 245.091 0.835 30 40 BCEB CCCc1c(N)cc(C#N)n1CC(N)=O 225857271 YYTQQJNEIMPVPN-UHFFFAOYSA-N 206.249 0.380 30 40 BCEB C[C@@H](CO)CNC(=O)c1ccc(C#N)s1 330512469 CEIOKGGTAWIFRE-SSDOTTSWSA-N 224.285 0.978 30 40 BCEB CCOC(=O)/C(=N/OC)c1cnc(N)s1 15905754 BAMHYYAPNXICNP-IZZDOVSWSA-N 229.261 0.639 30 40 BCEB N#Cc1ccnc(N2CC[C@@](F)(C(N)=O)C2)c1 1888835134 XNCLLKNUKPBYJM-NSHDSACASA-N 234.234 0.357 30 40 BCEB C/C(CC(=O)NCC(C)C)=N\NC(N)=S 4904439 VGXPBMDRTBYLBS-KPKJPENVSA-N 230.337 0.358 30 40 BCEB C=CCNC(=O)Cn1nnc(-c2ccccc2)n1 1570766 HERGALBWZQRSRN-UHFFFAOYSA-N 243.270 0.642 30 40 BCEB CS(=O)(=O)OC[C@H]1CCSC1=O 5371687 TUEPWCZBSOCZLQ-RXMQYKEDSA-N 210.276 0.242 30 40 BCEB C=C(C)CN(CC)C(=O)CN1CSCC1=O 65517477 UCFIIBYHLRBXEZ-UHFFFAOYSA-N 242.344 0.944 30 40 BCEB C#CCNC(=O)c1ccc(N[C@H](C)COC)nc1 84640440 UMTZYABIGIHIPT-SNVBAGLBSA-N 247.298 0.891 30 40 BCEB O=C(O)/C=C\C(=O)c1ccc2c(c1)NC(=O)CO2 100446331 PKUSHMFPTILMCD-RQOWECAXSA-N 247.206 0.841 30 40 BCEB CNC(=O)OCC1=CC(=O)C(C)=CC1=O 1659945 MLXGTWVSUCXNHG-UHFFFAOYSA-N 209.201 0.367 30 40 BCEB C[C@@H]1C(=O)C(C(=O)CC#N)=C(N)[C@H](C)C1=O 100441600 YJDOQFGQCLRVPX-WDSKDSINSA-N 220.228 0.106 30 40 BCEB in-vitro C=CCNC1=NS(=O)(=O)c2ccccc21 1780732 AIRGSBLEBYHRDQ-UHFFFAOYSA-N 222.269 0.911 30 40 BCEB C[C@@H]1OCC[C@@H]1S(=O)(=O)CCCC#N 97164122 ZWJXLIGTKLHGCJ-IUCAKERBSA-N 217.290 0.882 30 40 BCEB O=C(OCc1ccccc1)N1C[C@H](O)[C@@H]2O[C@@H]2C1 146968124 VTBYLZGORBUYJQ-TUAOUCFPSA-N 249.266 0.767 30 40 BCEB CCOC(=O)C1=C(C)O[C@@](C)(OC(C)=O)C1=O 5519846 RKGRDXFLOPMTCD-NSHDSACASA-N 242.227 0.702 30 40 BCEB Cc1c(C)[n+]([O-])c2cc(/C=[N+](\C)[O-])ccc2[n+]1[O-] 104200967 OFDGAQVXRLOAGJ-NTUHNPAUSA-N 247.254 0.282 30 40 BCEB CNC(=S)N/N=C(\C)c1ccc(O)cc1O 103834692 LPKARRQRAZZHIS-WUXMJOGZSA-N 239.300 0.916 30 40 BCEB CC(C)(C)OC(=O)N1CCO[C@@H](C=O)C1 1442829 LWKMTSRRGUVABD-MRVPVSSYSA-N 215.249 0.821 30 40 BCEB Cc1ccc(O)c(N/N=C2\C(=O)N(C)N=C2N)c1 6008900 FRNNYZHYMYHSFW-ZROIWOOFSA-N 247.258 0.213 30 40 BCEB C/N=C(/NC)NC[C@@H](O)c1ccc(F)cc1 65520273 AFHIUQJSHSLUDH-SNVBAGLBSA-N 225.267 0.654 30 40 BCEB CCOCCCN/C(N)=N/CCOCC 69901423 KXNCCEQIPGUEEH-UHFFFAOYSA-N 217.313 0.354 30 40 BCEB N#C[C@]12C[C@@]1(C#N)[C@]1(N=C2N)OCCS1 33821843 XJYOKVWHZILKKR-CIUDSAMLSA-N 220.257 0.198 30 40 BCEB COc1cccc(S(N)(=O)=O)c1C#N 215543029 OFGPPZWSHVNQQZ-UHFFFAOYSA-N 212.230 0.214 30 40 BCEB O=C[C@H]1CC(=O)N(Cc2ccncc2)C1 95098432 NRAPXKLXYFDNNW-JTQLQIEISA-N 204.229 0.629 30 40 BCEB CC1=NNC(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1 12575447 NFHJLZOUUMIJLL-UHFFFAOYSA-N 247.214 0.868 30 40 BCEB NC(N)=NS(=O)(=O)c1ccc(Cl)cc1 13808035 DORFYTCSPKNSDD-UHFFFAOYSA-N 233.680 0.302 30 40 BCEB C#CCN1C[C@@H](OC)Nc2c(O)cccc2C1=O 5461289 YZHLYTIDEYUYSB-LLVKDONJSA-N 246.266 0.866 30 40 BCEB N#C[C@@]1(N2CCOCC2)[C@H]2CCC[C@]21C(=O)O 96509082 CGKGHZATYFADGY-MVWJERBFSA-N 236.271 0.466 30 40 BCEB C#CCn1ccnc1CN1CCOCC1 104836285 BKWUGIBQOYBFCR-UHFFFAOYSA-N 205.261 0.349 30 40 BCEB in-vitro COc1ccccc1NC(=O)C/C(N)=N/O 3886428 WLNLBFKMHCMEIK-UHFFFAOYSA-N 223.232 0.770 30 40 BCEB in-vitro C/C(CC[C@H]1C[C@@H](C)OC1=O)=N\NC(N)=S 13655948 AGDSNSGMKSAUDM-QNENCBMDSA-N 243.332 0.927 30 40 BCEB C=CCNC(=O)N[C@@H](C)C(=O)N(CC)CC 69967744 CCIURVGHGXSAOW-VIFPVBQESA-N 227.308 0.729 30 40 BCEB COc1ccc(S(=O)(=O)NCC#N)c(C)c1 71550110 SJHNDSDRELBRKF-UHFFFAOYSA-N 240.284 0.806 30 40 BCEB N#CCCn1nnn(-c2ccccc2Cl)c1=O 31790567 BXNDKDOUFNCBQA-UHFFFAOYSA-N 249.661 0.996 30 40 BCEB CCOC(=O)/C(N)=N\Nc1ccccc1 15444212 QCTPZAXQNCCEHE-UHFFFAOYSA-N 207.233 0.934 30 40 BCEB Cc1cccc(NN=C2C(=O)NC(=O)NC2=O)c1 59461663 UXZHKJCFPJHWRH-UHFFFAOYSA-N 246.226 0.129 30 40 BCEB NC(N)=Nc1nc(C2CCOCC2)cs1 92196838 JBYGMJPRHHIUKC-UHFFFAOYSA-N 226.305 0.942 30 40 BCEB NC(=S)NN=C1/C(=N\O)CCC/C1=N\O 104272197 YZIXRDWVUVBLFL-GCPDZHSGSA-N 229.265 0.020 30 40 BCEB CC(C)(C)OC(=O)CCC(=O)NCC#N 192415640 QJPXYTDYCFANKV-UHFFFAOYSA-N 212.249 0.748 30 40 BCEB Cc1cccc(C/N=C(/N)N2CCOCC2)n1 225546665 YGGIRNZTWRZMTG-UHFFFAOYSA-N 234.303 0.537 30 40 BCEB CN(c1ncccc1C#N)S(C)(=O)=O 38540290 PLOJLKHEIDCYRG-UHFFFAOYSA-N 211.246 0.349 30 40 BCEB N#CCn1c(-c2ccc([N+](=O)[O-])cc2)noc1=O 69563724 MIGGYFRKRNEYAZ-UHFFFAOYSA-N 246.182 0.935 30 40 BCEB N#Cc1ccc(N2CCNCC2)cc1C(=O)O 169805446 LZHCVDAIVVQLAF-UHFFFAOYSA-N 231.255 0.666 30 40 BCEB O=C(C=NO)Nc1ccc2cn[nH]c2c1 301054941 QJNXMFYLQNNWGL-UHFFFAOYSA-N 204.189 0.961 30 40 BCEB C#CCN(CC(N)=O)Cc1cccc(C)n1 76144255 VITVCFMETRIZEL-UHFFFAOYSA-N 217.272 0.311 30 40 BCEB COc1ccccc1N1C(=O)[C@@H](OC)[C@@H]1C=O 218280689 RJCUFNZQIDAMIY-ONGXEEELSA-N 235.239 0.624 30 40 BCEB CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)C#N 218008973 QIXZYZVEAOQAHO-VWYCJHECSA-N 236.296 0.418 30 40 BCEB N#Cc1ccc(CN2C(=O)C=CC2=O)cc1 48182588 DFJVGKSXXPQRLG-UHFFFAOYSA-N 212.208 0.983 30 40 BCEB COC(=O)c1ccccc1NC(=O)C=NO 254381359 QAVYRCRPJGELDP-UHFFFAOYSA-N 222.200 0.872 30 40 BCEB COC(=O)C1=C(O)c2cc(C)c(C#N)c(=O)n2C1 100662445 SMZUVBTVMMVLDU-UHFFFAOYSA-N 246.222 0.484 30 40 BCEB CCOC(=O)/C(=N/OC(C)=O)C(C)=O 1670354 FBFXYOUNAYNZPN-VQHVLOKHSA-N 201.178 0.058 30 40 BCEB O=c1cc(N/N=C/c2ccccc2)[nH]c(=O)[nH]1 4114209 NWXXNUWBPJSGDY-KPKJPENVSA-N 230.227 0.509 30 40 BCEB C=CCN1CCN(C[C@@H]2CCCO2)CC1 58283221 WFQCIEMNPYIOIC-LBPRGKRZSA-N 210.321 0.969 30 40 BCEB C=CCNC(=O)CN[C@H](C)C1CCOCC1 95985379 MHIWIDQUBSYORU-SNVBAGLBSA-N 226.320 0.693 30 40 BCEB NC(=S)NN=C1/C(=N/O)CCC/C1=N\O 104272203 YZIXRDWVUVBLFL-JLYPQOKGSA-N 229.265 0.020 30 40 BCEB N#CC1(C(=O)NCCSc2ncn[nH]2)CC1 225992037 CZSFHIWQZJGCSV-UHFFFAOYSA-N 237.288 0.317 30 40 BCEB Cc1c(/C=N/n2cnnc2S)cnn1C 8548558 QEVIMIIIWGSOJW-NYYWCZLTSA-N 222.277 0.491 30 40 BCEB C=CCNC(=O)[C@H]1CCCCN1S(C)(=O)=O 43590673 LGRWVRFNCKCIBP-SECBINFHSA-N 246.332 0.103 30 40 BCEB C[C@@H]1C[C@H](CO)C[C@@]1(C#N)S(C)(=O)=O 96532292 REQWKYIMUGQBID-VGMNWLOBSA-N 217.290 0.332 30 40 BCEB NC(N)=Nc1nc2ccc([N+](=O)[O-])cc2[nH]1 13147221 NAGIDXZSUSERRK-UHFFFAOYSA-N 220.192 0.376 30 40 BCEB in-vitro C#C[C@@H](O)OC(=O)c1ccccc1C(=O)O 16123552 WAUGKQWSQAUKPF-VIFPVBQESA-N 220.180 0.493 30 40 BCEB C(=N/C12CN3CN(CN(C3)C1)C2)\c1cccnc1 19323768 XYTWOKPZUAAXDM-PJQLUOCWSA-N 243.314 0.059 30 40 BCEB COc1cccc(COC/C(N)=N/O)c1 19513235 KTRGCPZXQDUGMB-UHFFFAOYSA-N 210.233 0.958 30 40 BCEB in-vitro C=C(Cl)CN(CCOC)CC(=O)OC 71912105 QRWUBGAGKLYXFQ-UHFFFAOYSA-N 221.684 0.860 30 40 BCEB C#CCN(CC#CC)CCN1C(=O)CCC1=O 84670763 YIOCKUPEZSMILV-UHFFFAOYSA-N 232.283 0.094 30 40 BCEB CC(C)[C@@H](Nc1ccc(C#N)cn1)C(N)=O 95427462 FBKKOWFLCPVHGP-SNVBAGLBSA-N 218.260 0.875 30 40 BCEB COC[C@@H]1C[C@H](C)[C@](C#N)(S(C)(=O)=O)C1 96532312 FMJLWSNQWCFOEL-AEJSXWLSSA-N 231.317 0.986 30 40 BCEB Cc1ccnc(N(C)S(C)(=O)=O)c1C#N 116708098 SVXGUYHTCZBTJF-UHFFFAOYSA-N 225.273 0.658 30 40 BCEB CCn1c(=O)c(C#N)c2n(c1=O)CCCCC2 67349676 WMAUKZXHVBPYFE-UHFFFAOYSA-N 233.271 0.628 30 40 BCEB N/C(Cc1ccccc1/C(N)=N\O)=N/O 84847208 CTCKPOCZAHVUEJ-UHFFFAOYSA-N 208.221 0.070 30 40 BCEB CC1(C)OB(c2cnccc2NC=O)OC1(C)C 206103770 ZGZPPMFTRJUUPW-UHFFFAOYSA-N 248.091 0.949 30 40 BCEB C=CC12CCC(CC1)n1c(=O)n(C)c(=O)n12 1580059 NAGPWFULKJSOBV-UHFFFAOYSA-N 221.260 0.359 30 40 BCEB CCOC(=O)C1=C(NC(C)(C)C)OCC1=O 1617105 YACKVMYEZPROBR-UHFFFAOYSA-N 227.260 0.749 30 40 BCEB C#CCNC1=NC(=O)[C@H](c2ccccc2)O1 2140930 WWTYGEPOGPVBJS-JTQLQIEISA-N 214.224 0.863 30 40 BCEB CCOC(=O)/C(=N/O)c1c(C)nn(C)c1C 13146132 XKAXFWNCAMMSEV-FMIVXFBMSA-N 225.248 0.778 30 40 BCEB in-vitro N#CCN1CCC(NC(=O)C2CC2)CC1 30283832 HNBVXXVIKAFHJO-UHFFFAOYSA-N 207.277 0.501 30 40 BCEB CC(C)(C)OC(=O)N[C@H](CS)C(=O)CO 64219624 VKULFHVULYFARW-ZCFIWIBFSA-N 235.305 0.371 30 40 BCEB C=CCNC(=O)[C@H](C)N1CCN(CCC)CC1 69327000 WZHYXPNRHCELMR-LBPRGKRZSA-N 239.363 0.705 30 40 BCEB C=CCNC(=O)[C@H](N)Cc1ccccc1 95210794 TYTCVQJAYRXBGR-LLVKDONJSA-N 204.273 0.859 30 40 BCEB COc1cc(/C=N\NC(=N)N)ccc1O 95952340 AUWLLDNHXWTMLF-XGICHPGQSA-N 208.221 0.218 30 40 BCEB CCOC(=O)/C(O)=C1\C(=O)C(=O)C(C)=C1O 100214224 LSICRBGERAXISM-WEVVVXLNSA-N 226.184 0.345 30 40 BCEB O=CN1CCN([C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1 100467859 PYODKOBMUISZRS-UEOLKJKZSA-N 237.303 0.389 30 40 BCEB O=C(/C=N\O)Nc1ccc([N+](=O)[O-])cc1 100469343 LULLDSAESQNSDI-UITAMQMPSA-N 209.161 0.993 30 40 BCEB O=C1CC(C(F)(F)F)CC(=O)C1=NO 217652751 YSTZZNWDZXWBEO-UHFFFAOYSA-N 209.123 0.927 30 40 BCEB Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(N)C#N)cc1 217985677 WCGFXTUNWKRXHI-WDEREUQCSA-N 236.296 0.762 30 40 BCEB COc1ncccc1C(=O)N1CC[C@@H]2O[C@H]2C1 242543378 JZEZBOGYNKFNEP-UWVGGRQHSA-N 234.255 0.704 30 40 BCEB C[C@@]12NC(=O)C[N+]1(C)CCc1ccccc12 2090234 ANAIJIRDHVVGNS-AFYYWNPRSA-O 217.292 0.992 30 40 BCEB C#Cc1cccc(NC(=O)Cn2cncn2)c1 41637105 JYUNILMPTATIQS-UHFFFAOYSA-N 226.239 0.898 30 40 BCEB C/N=C(\NC)NCc1ccc(C(=O)OC)cc1 65520255 FFUXZBJJAHTDIA-UHFFFAOYSA-N 235.287 0.768 30 40 BCEB C[C@H](C#N)CNC(=O)N1CC[C@@H](O)C(C)(C)C1 336500033 YALCTKAKVFHPBV-NXEZZACHSA-N 239.319 0.948 30 40 BCEB O=C1CS/C(=C/C(=O)c2cccnc2)N1 20281535 LJKHRMZMBYAGQN-ONNFQVAWSA-N 220.253 0.969 30 40 BCEB N#CC1(C#N)OC(C#N)(C#N)[C@H]2C=CS[C@@H]21 480719 UJBGHYSWXRKNPY-YUMQZZPRSA-N 228.236 0.834 30 40 BCEB COc1ccc(C(=O)NCC(=O)OCC#N)cc1 3329954 MFGYJCSQCXDTKL-UHFFFAOYSA-N 248.238 0.492 30 40 BCEB N#C[C@@H]1CN(CCc2ccccc2)C(=O)C1=O 1685599 GBROGGSQPBFHTD-LLVKDONJSA-N 228.251 0.780 30 40 BCEB COc1ccc(O)c(/C=N/NS(C)(=O)=O)c1 2771295 IRSPKPMCWRLOEM-UXBLZVDNSA-N 244.272 0.284 30 40 BCEB O=c1[nH]c2ccccc2c(=O)n1CCS 5117507 GRNHLFULJDXJKR-UHFFFAOYSA-N 222.269 0.620 30 40 BCEB CCOC(=O)C/C(C)=N\NC(N)=S 16890896 WQKFYGJPNATGJS-UITAMQMPSA-N 203.267 0.149 30 40 BCEB COc1ccc(OCC(=O)NC[C@H]2CO2)cc1 95096785 UPXYVTQHBCRFFP-NSHDSACASA-N 237.255 0.589 30 40 BCEB CN(C)S(=O)(=O)c1cc(N)ccc1C#N 223702375 PYLBMATYIOKIBV-UHFFFAOYSA-N 225.273 0.391 30 40 BCEB CC(=O)[C@]1(C)N(O)C(C)(C)C(C)=[N+]1[O-] 7813412 GPVSRPSMHKMKDC-VIFPVBQESA-N 200.238 0.746 30 40 BCEB C=CCN1CCN(C[C@H](C)O)[C@H](CC)C1 106906792 YXXZHLQBSBEOQK-NWDGAFQWSA-N 212.337 0.949 30 40 BCEB COC(=O)[C@H]1C[C@H]1C(=O)N(CCC#N)C1CC1 96416932 CSZFUAMRTTXIPI-ZJUUUORDSA-N 236.271 0.700 30 40 BCEB O=[N+]([O-])c1ccc(/C=N\N2CCNC2=S)o1 17063750 KXXGBELYAHLJHU-YHYXMXQVSA-N 240.244 0.712 30 40 BCEB in-man CCO/C(C)=N/n1c(C)nc2[nH]ncc2c1=O 5501951 BLRCKYMIRNCHES-VGOFMYFVSA-N 235.247 0.646 30 40 BCEB C=CC1(CC)C(=O)N(C)C(=O)N(C)C1=O 1710277 CNCYSKOWOVTDBW-UHFFFAOYSA-N 210.233 0.619 30 40 BCEB C=CCC1(C(=C)C)C(=O)NC(=O)NC1=O 1714745 URUUDFPSEYORGM-UHFFFAOYSA-N 208.217 0.491 30 40 BCEB C[C@@H]1CC(=O)N=C(SC[C@@H]2CO2)N1 6794861 JQYMBOIPYQTEBR-RITPCOANSA-N 200.263 0.383 30 40 BCEB Cn1nnnc1Sc1ccc(C#N)cn1 19846571 JMLKFLZHFQIQQF-UHFFFAOYSA-N 218.245 0.628 30 40 BCEB C#CCNC(=O)NC[C@@H]1CCCN(C)C1 75607269 FJOZQNIHYPVOOO-JTQLQIEISA-N 209.293 0.261 30 40 BCEB N#C[C@]1(N2CCOCC2)[C@H]2CCC[C@]21C(=O)O 96509081 CGKGHZATYFADGY-WCQGTBRESA-N 236.271 0.466 30 40 BCEB C=CCNC(=O)CSc1ncnn1C 97375915 CFZOXKDWEZASGX-UHFFFAOYSA-N 212.278 0.209 30 40 BCEB C[N+](/N=C/C=C/c1ccccc1)=C(N)N 100930445 KIPZDZZWCURESZ-KBEUXKDCSA-O 203.269 0.601 30 40 BCEB C#CCOc1ccc(S(=O)(=O)O)cc1 606523668 FPMJCUOMUDKBPW-UHFFFAOYSA-N 212.226 0.945 30 40 BCEB O=C(NO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 6024063 BOQFHWZNJQRUIQ-UHFFFAOYSA-N 227.132 0.622 30 40 BCEB C#CCNC(=O)NCc1ccnc(OC)c1 32794885 JQMUKIUMSJYHHL-UHFFFAOYSA-N 219.244 0.523 30 40 BCEB CCO/N=C(\C=C\[C@@H](C)[N+](=O)[O-])C(N)=O 43763834 NLIUQCVXSMCSHS-ABHSWXOESA-N 215.209 0.086 30 40 BCEB in-vitro CN1CCO[C@@H](CNCCCCC#N)C1 69584935 MVJAULOHXARYJZ-NSHDSACASA-N 211.309 0.600 30 40 BCEB C=CCNC(=O)N[C@H](CC(C)C)C(=O)O 6256064 DJPGIIHWHQQUIA-MRVPVSSYSA-N 214.265 0.971 30 40 BCEB CC1(C)C[C@@](C)(O)[C@@H]([n+]2ccccc2)C(=O)N1 6591205 MJLFGXCVJUTUTE-GXFFZTMASA-O 235.307 0.565 30 40 BCEB C(=N/c1nnc2[nH]cnn12)\c1ccco1 5731188 PWODXQSNWIWMFQ-RUDMXATFSA-N 202.177 0.796 30 40 BCEB C[C@@H]1OCC[C@H]1S(=O)(=O)CCCC#N 97164120 ZWJXLIGTKLHGCJ-DTWKUNHWSA-N 217.290 0.882 30 40 BCEB N/C(=N\CCCOC[C@H]1CCCO1)NC1CC1 195529747 IPFIRDPGUPQZBB-LLVKDONJSA-N 241.335 0.639 30 40 BCEB C#C[C@](C)(CC)OC[C@@H](O)CS(=O)(=O)O 3070085 ACECXYRYJZCBLA-RKDXNWHRSA-N 236.289 0.054 30 40 BCEB O=S1(=O)CC[C@H](N/N=C/c2ccco2)C1 5896598 KECSJESVFRBKDB-QMEHYBMDSA-N 228.273 0.390 30 40 BCEB N#Cc1ccc(N2CCNC(=O)C2)cc1 19867709 RJZYYNKAWQNSKZ-UHFFFAOYSA-N 201.229 0.494 30 40 BCEB in-vitro C[C@]12CCC(=O)C(C(=O)O)=C1CC[C@@H]2O 95092859 USCALRFWGZWWMZ-KWQFWETISA-N 210.229 0.892 30 40 BCEB O=[N+]([O-])/C(COCc1ccccc1)=[N+](/[O-])O 95116271 AKFCYHBYHLVEMW-UHFFFAOYSA-N 226.188 0.778 30 40 BCEB Cc1nc(C#N)c(C#N)n1CCn1cccn1 135490249 IMFFUUNDGZRWOM-UHFFFAOYSA-N 226.243 0.832 30 40 BCEB C=CCN(C)C(=O)N[C@@H]1CCC(=O)N(C)C1 186788644 PWKGUZBVMCDMEY-SECBINFHSA-N 225.292 0.435 30 40 BCEB Cc1ccc2c(c1)OC(=O)[C@H]([N+](=O)[O-])C2=O 604220387 CHTJCCJCTKLMSY-MRVPVSSYSA-N 221.168 0.742 30 40 BCEB O=C1CN[C@@H](c2cc([N+](=O)[O-])ccc2O)N1O 1707093 BDQSQYOQVPSDRE-SECBINFHSA-N 239.187 0.120 30 40 BCEB COC1=C(F)C(=O)C(OC)=C(F)C1=O 1710607 WTTYVSBJECNWHV-UHFFFAOYSA-N 204.128 0.793 30 40 BCEB C=CCOC[C@H](COC(C)=O)OC[C@H]1CO1 5378732 PFBCGUUIJSVYFV-MNOVXSKESA-N 230.260 0.536 30 40 BCEB C=CCN(CC(=O)O)C(=O)c1ccncc1F 92462423 USMFHSNAKVNIRF-UHFFFAOYSA-N 238.218 0.934 30 40 BCEB COc1cccc(/C=N/c2nnc(N)[nH]2)c1O 95116142 BQYYFZCOPRBVSI-LFYBBSHMSA-N 233.231 0.852 30 40 BCEB O=C(CC(=O)c1ccccc1)C(=O)NO 100478093 DABLNUYALXTKMN-UHFFFAOYSA-N 207.185 0.334 30 40 BCEB biogenic N#CC1(CO)C[C@H]2[C@@H]3CS(=O)(=O)C[C@H]3[C@@H]2C1 217452857 GOKWKNKLYYXJHT-IMSYWVGJSA-N 241.312 0.189 30 40 BCEB O=S(=O)(OCCO)c1ccccc1 1694268 BJFRCYIYQLHUDS-UHFFFAOYSA-N 202.231 0.384 30 40 BCEB CC(=O)[C@@H]1[C@H](C)CC(=O)N(C)[C@]1(C)C#N 3846712 IBPGIITUTAILGF-PPKCKEKNSA-N 208.261 0.972 30 40 BCEB biogenic CN(C)c1ccc(/C=C2/C(=O)NN(O)C2=O)cc1 16186352 PCXGWJQFCWFQSU-YFHOEESVSA-N 247.254 0.399 30 40 BCEB CN1CCO[C@H](CNCCCCC#N)C1 69584932 MVJAULOHXARYJZ-LLVKDONJSA-N 211.309 0.600 30 40 BCEB N/C(=N\O)c1ccccc1N1CCNCC1 84846991 UBZMNYJWEJMMGK-UHFFFAOYSA-N 220.276 0.191 30 40 BCEB CN(C)C(=NCC(=O)N1CCCCC1)N(C)C 252509235 YHFHGSITALNCQQ-UHFFFAOYSA-N 240.351 0.478 30 40 BCEB COc1ccc(/C=N/NC(=S)NN)cc1 6404158 ALUNYGIHKGJPPK-IZZDOVSWSA-N 224.289 0.367 30 40 BCEB C=CCNC(=O)COCC(=O)Nc1ccccc1 9355367 XUEXSMWWISWGAI-UHFFFAOYSA-N 248.282 0.944 30 40 BCEB C#CC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O 19518911 OXBCMAFONPXDOQ-UHFFFAOYSA-N 246.222 0.915 30 40 BCEB N#C[C@@H](c1ccccc1)N(CCO)CCO 20230706 ROQXYAMTXGDISW-LBPRGKRZSA-N 220.272 0.538 30 40 BCEB Cn1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cn1 26270616 MJJFAZWTUXEOPK-UHFFFAOYSA-N 241.214 0.139 30 40 BCEB CN(Cc1ccc(C#N)cc1)C(=O)CN 37808390 FVCXJXXKPSXNFX-UHFFFAOYSA-N 203.245 0.475 30 40 BCEB CO[C@@H](C)/C(N)=N/O[C@H](C)C(=O)NC(C)C 72311175 HHEWPLHRLBGCKQ-JGVFFNPUSA-N 231.296 0.223 30 40 BCEB CN1C(=O)[C@]2(C#N)C3(CCCC3)[C@@]2(C#N)C1=O 100378842 PRKKUDMNXHEZBC-VXGBXAGGSA-N 229.239 0.579 30 40 BCEB C/C(N)=N/S(=O)(=O)c1ccc(N)cc1 1664032 ZXNZPPXAGRIRJK-UHFFFAOYSA-N 213.262 0.335 30 40 BCEB N#Cc1nccnc1N1CCC(=O)CC1 54376806 JACINMHYLYAYEJ-UHFFFAOYSA-N 202.217 0.518 30 40 BCEB N#Cc1cc(N)ccc1N1CCC(C(N)=O)CC1 20135205 TWRYRUSOCZTPOQ-UHFFFAOYSA-N 244.298 0.842 30 40 BCEB C=CCNS(=O)(=O)c1cccc(N)c1 40316081 BUBSIIJWWBBNEK-UHFFFAOYSA-N 212.274 0.733 30 40 BCEB O=C[C@@H]1CC(=O)N(Cc2ccccn2)C1 95098435 PZXQEFKHDQGBDY-SECBINFHSA-N 204.229 0.629 30 40 BCEB Cc1ncc([N+](=O)[O-])n1CCOS(C)(=O)=O 5116479 MBLJZGSJLSUHRO-UHFFFAOYSA-N 249.248 0.076 30 40 BCEB CC1(C)OB(c2ccnc(O)c2C=O)OC1(C)C 306183681 ZZZPHQAHRMVEKE-UHFFFAOYSA-N 249.075 0.899 30 40 BCEB CC(=O)Nc1ccccc1OC/C(N)=N\O 40369544 SHOBHKCKPZIVIG-UHFFFAOYSA-N 223.232 0.770 30 40 BCEB N#Cc1ccc(N2CCC[C@H]2C(N)=O)nc1 20295087 AEURVDSCPXRMOC-VIFPVBQESA-N 216.244 0.407 30 40 BCEB COc1ccc(C(=O)NO)c([N+](=O)[O-])c1 226290360 GBRLDBCQQBLBAD-UHFFFAOYSA-N 212.161 0.722 30 40 BCEB CN(CC#N)c1ccc(/C=N/NC(N)=S)cc1 5586506 FMEGFUGZYZNVFG-RIYZIHGNSA-N 247.327 0.813 30 40 BCEB CCOC(=O)C1=C(O)C(=O)[C@@H](C(=O)OCC)C1 95548132 NJSXXFVJFBCKRK-LURJTMIESA-N 242.227 0.514 30 40 BCEB N#Cc1c(N)nc2c(c1N)C[C@H](C(F)(F)F)O2 20389667 OWADIAVQZOVZHY-RXMQYKEDSA-N 244.176 0.983 30 40 BCEB CO/N=C/[C@H]1C(=O)NN=C1C(F)(F)F 100925891 FDQWUNPNQVELNJ-NSSOCOSKSA-N 209.127 0.283 30 40 BCEB C=CCOC[C@@H]1NCCc2c1nnn2CC 306141561 WAOCFAVJNDLPOZ-VIFPVBQESA-N 222.292 0.687 30 40 BCEB CCC[C@]1(C)C(=O)NCCN1C(=O)CC#N 189823890 FTQKDHIYLRNVKU-LLVKDONJSA-N 223.276 0.417 30 40 BCEB CCOC(=O)[C@@H](N)Cc1ccc(C#N)cc1 33835496 WWPHXHXFZDVVKD-NSHDSACASA-N 218.256 0.991 30 40 BCEB CS(=O)(=O)[C@@H]1CC[C@@](C#N)(C=O)C1 217933020 MJVKJDPTDJZYQU-HTQZYQBOSA-N 201.247 0.292 30 40 BCEB CCO[C@@H]1C[C@H](/N=C(/N)N(C)C)[C@]12CCCO2 252585776 KZSHGKCEJTWWMD-HOSYDEDBSA-N 241.335 0.589 30 40 BCEB C[C@H](CC#N)NCCC1CS(=O)(=O)C1 379651791 FWHPBVUIOWUZDK-MRVPVSSYSA-N 216.306 0.313 30 40 BCEB NC1=NN=C(O)/C1=N/Nc1ccc(O)cc1 5886458 SRXJOBWTVJZCBA-UHFFFAOYSA-N 219.204 0.402 30 40 BCEB C#CCNC(=O)[C@@H]1CC(c2ccccc2)=NO1 47932545 OOTUSNPGXUCDRK-LBPRGKRZSA-N 228.251 0.929 30 40 BCEB COC[C@@H](C)N/C(N)=N/Cc1ccco1 161481547 WYIPCOVOSNMLSC-MRVPVSSYSA-N 211.265 0.719 30 40 BCEB CN(/N=C/c1ccccc1)/C(N)=N/[N+](=O)[O-] 6426018 QFJHLZJPOHJAFV-YRNVUSSQSA-N 221.220 0.459 30 40 BCEB N#Cc1ccnc(N2C[C@H]3CCC[C@@]3(CO)C2)n1 1888834101 JLSJQIKIOLZXNH-MFKMUULPSA-N 244.298 0.947 30 40 BCEB C=CCNC(=O)Cc1c(C)nn(C)c1C 40479524 FAHMCVDBOJGYCU-UHFFFAOYSA-N 207.277 0.882 30 40 BCEB C[C@H](/C=N\n1nnnc1N)c1ccccc1 5531335 LTZGHFUSESRQRC-HLPMDPMVSA-N 216.248 0.893 30 40 BCEB O=C[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O 6240759 CPATWONZHOZPLG-MRVPVSSYSA-N 248.263 0.249 30 40 BCEB N#Cc1c2n(c3ccccc3c1=O)CC(=O)N2 12536986 CWGDFNQERWGGBC-UHFFFAOYSA-N 225.207 0.825 30 40 BCEB COC(=O)CC/C(C)=N/NC(N)=S 16970319 JDADABLKQARVAX-WEVVVXLNSA-N 203.267 0.149 30 40 BCEB C=C1C[C@H](S(=O)(=O)CC)C[C@@H]1CO 96532591 QQJVESVPYIKITO-BDAKNGLRSA-N 204.291 0.748 30 40 BCEB CNC(=NCCc1cccc([N+](=O)[O-])c1)NC 97230026 GTPBGLYRIPASGL-UHFFFAOYSA-N 236.275 0.932 30 40 BCEB COC(=O)CNC(=O)COc1ccc(C#N)cc1 3308473 IKBPXFZZWVQLQW-UHFFFAOYSA-N 248.238 0.226 30 40 BCEB CN1CCN(c2ccnc(C#N)c2)CC1 60537786 HNDKCLNVONMIEE-UHFFFAOYSA-N 202.261 0.705 30 40 BCEB in-vitro CC[C@@H]1CN(CC#N)CCN1CCOC 69840672 ZDYQYULQIVUCNM-LLVKDONJSA-N 211.309 0.553 30 40 BCEB O/N=C1/[C@H]2[C@H]3C[C@H]4[C@@H]2C2(OCCO2)[C@H]2[C@H]1[C@@H]3[C@@H]42 100500324 CZSGOACVQQOBTK-SPMFVUJTSA-N 233.267 0.947 30 40 BCEB Cc1cc(C)n(-c2ccc(/C(N)=N/O)cn2)n1 19433453 BZGWXSZIIUZJIX-UHFFFAOYSA-N 231.259 0.979 30 40 BCEB in-vitro C#CCOC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 73507424 KYHSWMQRESMKSN-SNVBAGLBSA-N 223.272 0.667 30 40 BCEB N#Cc1c(N)cc(N)nc1N1CCCC1 44018782 ADHIOVIUDGLTII-UHFFFAOYSA-N 203.249 0.718 30 40 BCEB CCOC(=O)C[n+]1cc(CC)sc1N 2023549 XHWSAXYFNNJKFK-UHFFFAOYSA-O 215.298 0.743 30 40 BCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O 3888419 AQMFLDRLLHUMCS-UHFFFAOYSA-N 220.228 0.881 30 40 BCEB in-vitro C=CCn1nc(C(=O)NC)c2ccccc2c1=O 89391709 YRFULHPLSQNPKK-UHFFFAOYSA-N 243.266 0.942 30 40 BCEB Cc1cc(N2CCNCC2)ncc1/C=N/O 72223566 LBUURSHNVNKPDQ-RIYZIHGNSA-N 220.276 0.608 30 40 BCEB CCS(=O)(=O)C/C(=N/O)c1cccc(N)c1 96524459 GLWPBDUVXJOHRU-BENRWUELSA-N 242.300 0.882 30 40 BCEB CC1=CC2=C(C)C(=O)[C@](C)(O)[C@H](O)[C@H]2CO1 253369415 CGRHRRPYPFDVGZ-WCQGTBRESA-N 224.256 0.548 30 40 BCEB biogenic,in-vitro N=C(N)N/N=C/c1ccc(-n2ccnn2)cc1 255188733 LEOWNLHMQVGAQW-VGOFMYFVSA-N 229.247 0.084 30 40 BCEB C[C@H](CO)SCC(=O)N[C@](C)(C#N)C1CC1 96430357 PHHZUCMJCYSEHP-LDYMZIIASA-N 242.344 0.909 30 40 BCEB C#CCNC(=O)CSC[C@@H]1CCCO1 72278350 DJIMTACVEAYCOB-VIFPVBQESA-N 213.302 0.648 30 40 BCEB C=CCCN1C[C@@H](C(=O)OC)O[C@H](C)C1 89496892 UZVHGVPDPQOXIL-ZJUUUORDSA-N 213.277 0.825 30 40 BCEB C#CCCCOC(=O)C1=NN(C)C(=O)CC1 60372837 XUXRILRTKQMTPX-UHFFFAOYSA-N 222.244 0.551 30 40 BCEB C=CCOCC/N=C(/N)N1CCCCC1 97053039 CCCOBQZBCOKAQM-UHFFFAOYSA-N 211.309 0.990 30 40 BCEB CNC(=O)[C@@H]1CN(Cc2ccc(C#N)o2)CCO1 97081614 SKPJLUQKTWNGOR-NSHDSACASA-N 249.270 0.098 30 40 BCEB C=C(C)CN(C)C[C@H](O)CN1CCOCC1 83244499 HCQMGMKKWXLVKO-LBPRGKRZSA-N 228.336 0.187 30 40 BCEB [N-]=[N+]=C1C(=O)C=C(Br)c2nonc21 3882246 CGUPZSBSJPZKTJ-UHFFFAOYSA-N 241.004 0.407 30 40 BCEB Cc1ccc(/C=N\Nc2nnc(C)n2N)o1 33603692 AROVWJNJBHAFAG-WZUFQYTHSA-N 220.236 0.648 30 40 BCEB NC(=S)N/N=C1/CCCC/C1=N\O 104272208 NLLAEPLURFARKG-YCQMDOFOSA-N 200.267 0.580 30 40 BCEB Cc1nnc(N/N=C/c2ccc(O)cc2O)n1N 4401818 MEUNNJGJQBIHIN-LFYBBSHMSA-N 248.246 0.158 30 40 BCEB CCNC(=NCCc1nc(C)no1)NCC 97001003 QUESWSLQSNYMSI-UHFFFAOYSA-N 225.296 0.496 30 40 BCEB COc1cccc(C(=O)NC[C@H]2CO2)c1 95096989 BSIKYYDWAWACSM-JTQLQIEISA-N 207.229 0.824 30 40 BCEB CCn1cc(C#Cc2cnn(C)c2)c(C(=O)O)n1 96525710 GZOBMNSKOUDRJK-UHFFFAOYSA-N 244.254 0.735 30 40 BCEB CC#CCn1nc([N+](=O)[O-])nc1Br 2196501 DAGPJSJPVNQQLE-UHFFFAOYSA-N 245.036 0.972 30 40 BCEB N#Cc1ccc([C@@H]2CNC[C@H]2C(=O)O)cc1 4241688 NSAIUTIMXGDOKA-WDEREUQCSA-N 216.240 0.946 30 40 BCEB C=CCc1cccc(/C=N\NC(=N)NO)c1O 5813470 VVKDCAGLNBNUSB-QPEQYQDCSA-N 234.259 0.958 30 40 BCEB O/N=C1\[C@@H](NN2CCOCC2)[C@H]2CC[C@@H]1C2 19172877 FXBVCUHEJLDHIK-XERAJRNJSA-N 225.292 0.452 30 40 BCEB COc1ccc2cc(/C(N)=N/O)c(=O)[nH]c2c1 22119488 VHPZOAMXQTVPTB-UHFFFAOYSA-N 233.227 0.631 30 40 BCEB O=C1NCCO/C1=C/C(=O)c1ccccc1 33939596 XGLFPLPYONJZNG-DHZHZOJOSA-N 217.224 0.900 30 40 BCEB N#Cc1ccnc(N2CCC[C@H](N)C2)c1 40434862 RYABWHMINFFDRT-JTQLQIEISA-N 202.261 0.881 30 40 BCEB C[C@H](Cc1ccccc1)N/C=C1/C(=O)CNC1=O 100712891 BNBOWLYASFMQFI-BKLZJWBFSA-N 244.294 0.790 30 40 BCEB Cc1ccc(N/N=C2\C(=N)N=C(O)NC2=O)cc1 107207179 INAGKFFFMZFGSJ-LZYBPNLTSA-N 245.242 0.784 30 40 BCEB C=C(C)[C@@]1(CC)C(=O)N=C(S)NC1=O 5599454 ICYZMXDHEYQUHQ-UHFFFAOYSA-N 212.274 0.901 30 40 BCEB CN(C)c1cccc(C(=O)NC[C@H]2CO2)c1 95097056 UZCHIDKMIOBYLA-NSHDSACASA-N 220.272 0.881 30 40 BCEB N/C(=N\CCCOC[C@@H]1CCCO1)NC1CC1 195529746 IPFIRDPGUPQZBB-NSHDSACASA-N 241.335 0.639 30 40 BCEB CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@]1(C#N)C=O 218007538 HAAGNKYXJUDNJQ-WOPDTQHZSA-N 249.291 0.906 30 40 BCEB Nn1cnnc1N/N=C/c1ccc([N+](=O)[O-])cc1 6828967 WBLZXKLQUQHJDP-VZUCSPMQSA-N 247.218 0.346 30 40 BCEB CN1C(=O)/C(=N\O)c2cc([N+](=O)[O-])ccc21 101018237 IWWUOZUREHIHNR-NTMALXAHSA-N 221.172 0.750 30 40 BCEB CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C#N 39957295 UNVNZVOSYRUJTH-YUMQZZPRSA-N 212.249 0.880 30 40 BCEB C#CCNC(=O)CNc1ccc(Cl)c(C#N)n1 97212915 YXGKNZXWSWPGRO-UHFFFAOYSA-N 248.673 0.768 30 40 BCEB COc1ccc(S(N)(=O)=O)cc1C#N 75621394 MFBSRCLGOVIYSM-UHFFFAOYSA-N 212.230 0.214 30 40 BCEB C=C1[C@H](C)[C@@](C)(O)O[C@]12OC(=O)C=C2OC 13910907 UEYMIBGYKZFDMD-NRZXQICZSA-N 226.228 0.701 30 40 BCEB Cc1[nH]c2ncnn2c(=O)c1CCC#N 100069641 UNOOFGIMJGDVLP-UHFFFAOYSA-N 203.205 0.182 30 40 BCEB CC/N=C1/S[C@H](CC(=O)NC)C(=O)N1CC 100865968 BEQNFKWEVIZVSW-SHHDITTOSA-N 243.332 0.462 30 40 BCEB C=C(C)CNC(=S)N1CCN(C)CC1 6158569 HGVOAKGURQKUSW-UHFFFAOYSA-N 213.350 0.684 30 40 BCEB COC(=O)C[C@@H]1CC(=C2C=CC(=O)C=C2)NO1 8205362 CLVQGFPQFNASJH-JTQLQIEISA-N 235.239 0.792 30 40 BCEB CC(=O)c1ccc(N/N=C2/C(=N)NN=C2N)cc1 5830379 FNXNDYXUVUTVDB-UHFFFAOYSA-N 244.258 0.510 30 40 BCEB C#CCN(C)[C@@H](C)[C@@H](C)S(C)(=O)=O 71904630 DTSLNMNMPXFTEN-DTWKUNHWSA-N 203.307 0.373 30 40 BCEB C=C(C)CN1C[C@@H](C(=O)OC)O[C@H](C)C1 89496872 XMARMSBXUIDAJO-ZJUUUORDSA-N 213.277 0.825 30 40 BCEB O/N=C/c1ccc(N2CCOCC2)nc1 72225483 ZMZYAUZYKQMERL-XYOKQWHBSA-N 207.233 0.726 30 40 BCEB C=CCNC(=O)[C@@H]1CC(=O)N(C(C)C)C1 52411416 WGGNRXZNLBXCPN-SECBINFHSA-N 210.277 0.546 30 40 BCEB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1[nH]ncc1C#N 71280761 JMVNVKUCOPGZOK-RNFRBKRXSA-N 248.242 0.577 30 40 BCEB N#Cc1cn(Cc2cccs2)c(=O)nc1O 88304285 BPGCFORZWNKXLW-UHFFFAOYSA-N 233.252 0.930 30 40 BCEB CCS(=O)(=O)[C@@H](CO)/C(=N/O)C1CC1 96524707 LGCODGDQHGMGGB-MXMZYCHESA-N 221.278 0.022 30 40 BCEB CC1(C)[C@]2(C#N)C3(N=C(N)[C@@]12C#N)OCCO3 100068107 KFZOAGASAIYUTQ-UWVGGRQHSA-N 232.243 0.118 30 40 BCEB CC1(C)OB(c2ccc(NC=O)nc2)OC1(C)C 206102429 GQNHLLHPTCTMKL-UHFFFAOYSA-N 248.091 0.949 30 40 BCEB COc1cc([C@H](C#N)S(=O)(=O)O)ccc1O 1722334 FUWIRTHEKLEREX-VIFPVBQESA-N 243.240 0.853 30 40 BCEB N#Cc1cnn2c3c(cnc12)CCOC3=O 32627076 GSXPPLSNUYMWNQ-UHFFFAOYSA-N 214.184 0.314 30 40 BCEB C[C@@H]1O[C@H]1C1O[C@H]2[C@@H]3C[C@@H]([C@H]2O1)[C@H]1O[C@H]31 104099338 HPGBVFMQKUINLS-WJTNBJOYSA-N 210.229 0.301 30 40 BCEB CCc1cc(=O)n2nc(C)c(C#N)c2[nH]1 101207850 BEASIHRTQREINR-UHFFFAOYSA-N 202.217 0.765 30 40 BCEB in-vitro N/C(=N\O)c1ccccc1N1CCOCC1 20075706 LBBBIGNTYNFIOE-UHFFFAOYSA-N 221.260 0.618 30 40 BCEB C#CCNC(=O)C(=O)Nc1ccc(C)cc1F 77789486 QVAVFKYNGLKQPS-UHFFFAOYSA-N 234.230 0.822 30 40 BCEB CSc1ncnc(NCCO)c1C#N 41531663 DEORJUMLFLLJGL-UHFFFAOYSA-N 210.262 0.474 30 40 BCEB Cn1cccc1CN1CC(O)(CC#N)C1 225601061 GGUTYYAXJAEMHM-UHFFFAOYSA-N 205.261 0.485 30 40 BCEB CC1(C)C(=O)C(C)(C)C1=NNC(N)=S 5734237 DDTKMCIVLNTYAB-UHFFFAOYSA-N 213.306 0.811 30 40 BCEB COc1cccc(/C=N\NC(N)=S)c1OC 19912125 AAYZMMZOBZXAFS-SDQBBNPISA-N 239.300 0.871 30 40 BCEB C=CCN(CC(=O)O)C(=O)c1ccnn1C 86138039 JPTIRZJSIRPPOF-UHFFFAOYSA-N 223.232 0.133 30 40 BCEB COc1ccc(/C=N/c2c[nH]c(=O)[nH]c2=O)cc1 18024367 ANGFKQHVLDOLCZ-AWNIVKPZSA-N 245.238 0.822 30 40 BCEB CCOC(=O)c1c[nH]c2c(C#N)cnn2c1=N 102750458 XWUXDDUYZPGVBJ-UHFFFAOYSA-N 231.215 0.190 30 40 BCEB CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C=O 225632209 HAAGNKYXJUDNJQ-GRYCIOLGSA-N 249.291 0.906 30 40 BCEB CCOC(=O)[C-](C#N)C(=O)C(F)(F)F 255188962 MVAYRKHXLZZOTL-UHFFFAOYSA-N 208.115 0.779 30 40 BCEB N#Cc1cccn(CC(=O)C2CCOCC2)c1=O 329019063 RTISUKOPALFKRC-UHFFFAOYSA-N 246.266 0.716 30 40 BCEB CCOC(=O)c1nc[nH]c1NN=C(C#N)C#N 5799564 OJXFDTFJXHQUKS-UHFFFAOYSA-N 232.203 0.401 30 40 BCEB COc1cc(/C=N\NC(N)=S)cc(OC)c1 33287719 LHVTXWQTQFBLCE-SDQBBNPISA-N 239.300 0.871 30 40 BCEB N#CCSc1nnc(-c2ccncc2)n1N 59044484 MBMMNDFSSBLWED-UHFFFAOYSA-N 232.272 0.670 30 40 BCEB N#Cc1ncn(-c2nccc(C(F)(F)F)n2)n1 29429502 SLNWPJJZDILDML-UHFFFAOYSA-N 240.148 0.948 30 40 BCEB N#C[C@H](/N=N\c1ccccc1C(=O)O)C(N)=O 100135174 UNDKEVCLMKXDGZ-AIEXRURNSA-N 232.199 0.846 30 40 BCEB in-vitro C[C@H]1C[C@@H](S(C)(=O)=O)C[C@@]1(C#N)CO 110770755 DORPAMJRWFTQQS-DJLDLDEBSA-N 217.290 0.332 30 40 BCEB O=C1C[C@@H](C(=O)/C=C\c2ccco2)C(=O)N1 604970823 BERSEBSQLAFBMZ-VEMNSZJBSA-N 219.196 0.525 30 40 BCEB C=CCNC(=O)c1ccc(NCCN(C)C)nc1 90998139 DIXYMKJVALKJBM-UHFFFAOYSA-N 248.330 0.971 30 40 BCEB COc1ccccc1/C=N/c1nnn[nH]1 5211071 GUCKCRINUDGRHW-UXBLZVDNSA-N 203.205 0.959 30 40 BCEB C=NCCCN1CCN(CCCN=C)CC1 19365204 OCDYCVPIRHVRJX-UHFFFAOYSA-N 224.352 0.785 30 40 BCEB COCCNC(=O)c1ccc(C#N)c(C)n1 32815576 JVYJLADIUHKJTE-UHFFFAOYSA-N 219.244 0.638 30 40 BCEB C#CCCOC(=O)[C@](C)(NC(C)=O)C1CC1 84752729 WVJOHTDKJRONFL-GFCCVEGCSA-N 223.272 0.858 30 40 BCEB C=C(Br)CN1CCOC[C@@H]1C(N)=O 92229124 UVOKXRNMIMCMFP-SSDOTTSWSA-N 249.108 0.081 30 40 BCEB N#CCN(CC#N)C(=O)c1ccc2c(c1)OCO2 4196021 XLSZBTZIUVJZJA-UHFFFAOYSA-N 243.222 0.905 30 40 BCEB N#Cc1cc2nnn(CCO)c2cc1C#N 4771002 VIDRBJDQTLUFBM-UHFFFAOYSA-N 213.200 0.167 30 40 BCEB CN1C[C@@H](NCc2cccc(C#N)c2)CC1=O 98009396 SBZKSOISGOAWCV-LBPRGKRZSA-N 229.283 0.879 30 40 BCEB CN(C)S(=O)(=O)c1ccccc1/C=N/O 100257790 RGDOFHHIGQQEJG-JXMROGBWSA-N 228.273 0.745 30 40 BCEB C=CCNC(=O)CN1C[C@H](C)OC[C@@H]1C 106048944 ZNJXVDPWHWEWED-UWVGGRQHSA-N 212.293 0.398 30 40 BCEB C/C(C[C@@H]1C[C@@H](C)OC1=O)=N\NC(N)=S 8691047 SONUJDJSQFKHDW-MCEFIADZSA-N 229.305 0.537 30 40 BCEB N#Cc1ncn(CC(=O)N2CCCCCC2)n1 14142962 OTNNWYSJSMOVHR-UHFFFAOYSA-N 233.275 0.552 30 40 BCEB N#Cc1ncccc1CN1C(=O)C=CC1=O 84847210 XGKQSALDRPJQPL-UHFFFAOYSA-N 213.196 0.378 30 40 BCEB CCOC(=O)Cn1ccc(C)c(C#N)c1=O 97094721 PUWFPMWLFDBMRO-UHFFFAOYSA-N 220.228 0.592 30 40 BCEB O=C1N=C2NC=NN2/C1=N/Nc1ccccc1 18251628 DCLAFUUCTPBTFK-OVCLIPMQSA-N 228.215 0.157 30 40 BCEB Cc1ccc(N/N=C2/C(=N)NN=C2N)c(C)c1 2267674 BGMRYVHNTGCTQE-UHFFFAOYSA-N 230.275 0.924 30 40 BCEB C=CCCN1C(=O)C(=O)N(CC=C)C1=O 128539891 OJZQWKACEUKAEO-UHFFFAOYSA-N 208.217 0.539 30 40 BCEB CS(=O)(=O)O[C@@H]1C[C@@H]2C=C[C@H]3CC(=O)[C@H]1[C@@H]32 45070818 OSQASHAYZUHYMJ-MYFISLNMSA-N 242.296 0.742 30 40 BCEB Cc1nn(C)cc1/C=N/n1cnnc1S 8548537 HZTKSRGVDPNEHZ-XCVCLJGOSA-N 222.277 0.491 30 40 BCEB N#Cc1ccc(N2CCN(CCO)CC2)nc1 14007916 FBIAEMRQPKPJLV-UHFFFAOYSA-N 232.287 0.068 30 40 BCEB in-vitro CN1C(=O)/C(=N/O)c2cc([N+](=O)[O-])ccc21 16189226 IWWUOZUREHIHNR-CSKARUKUSA-N 221.172 0.750 30 40 BCEB C/C(Cc1ccccc1)=N\N=C(/N)N[N+](=O)[O-] 31576606 XHLPHOLPTBVENP-XYOKQWHBSA-N 235.247 0.701 30 40 BCEB Cc1nn(C)c(C)c1C(=O)N[C@@H](C)C#N 40350243 JIXYDLLTWPZVDG-LURJTMIESA-N 206.249 0.679 30 40 BCEB N#Cc1ccc(NC(=O)[C@H]2CCOC2)nc1 51953319 JSQWLAISSIFJAN-VIFPVBQESA-N 217.228 0.928 30 40 BCEB C=CCN1CCC(NS(C)(=O)=O)CC1 65591296 YIYLSQABQHFISN-UHFFFAOYSA-N 218.322 0.186 30 40 BCEB C=CCN1CCc2ccc(S(N)(=O)=O)cc21 72661328 GIJFCPVDFOHSAU-UHFFFAOYSA-N 238.312 0.883 30 40 BCEB O=[N+]([O-])c1ccc(/C=N\c2nnn[nH]2)cc1 104131520 BMUFWMGVOPUGRB-UITAMQMPSA-N 218.176 0.859 30 40 BCEB C#CCNC(=O)c1ccc2c(c1)nnn2CC 22761012 FSVSNBSZJHQCOY-UHFFFAOYSA-N 228.255 0.814 30 40 BCEB COC[C@H](C)N/C(N)=N/Cc1nccs1 170907310 NPFRTALSRZXOEX-ZETCQYMHSA-N 228.321 0.582 30 40 BCEB CC(C)(C)C(=O)[C@H](C#N)S(C)(=O)=O 87196374 NKGRXOXUGDODTC-LURJTMIESA-N 203.263 0.538 30 40 BCEB Cc1noc(C)c1S(=O)(=O)NC(C)(C)C#N 40349809 MABTZCUYZXVSAV-UHFFFAOYSA-N 243.288 0.872 30 40 BCEB COc1ccccc1/C=N\N/C(N)=N\[N+](=O)[O-] 16891268 XCJCMGKNITUTBG-WDZFZDKYSA-N 237.219 0.125 30 40 BCEB C=CCOC[C@H](O)CNCCCOC 1640253 CXSBSKBVZXLJQP-SNVBAGLBSA-N 203.282 0.176 30 40 BCEB O=C1NN=C(c2ccccc2)[C@@H]1/C=N/O 100925922 VSEYLRZNOIXDRI-KIFNTFBYSA-N 203.201 0.597 30 40 BCEB CN1CCN(/N=C/c2ccc(O)cc2)CC1 21486747 PEJPAXRJHOFVRO-JLHYYAGUSA-N 219.288 0.974 30 40 BCEB C#CCNC(=O)CNC(=O)Nc1ccccc1 55416787 SJNMQSNNDIMNBJ-UHFFFAOYSA-N 231.255 0.558 30 40 BCEB C[C@]12CNC[C@](C)(CN(C(=O)CC#N)C1)C2 26442020 UOHRQQFAJGLWMU-TXEJJXNPSA-N 221.304 0.748 30 40 BCEB N#Cc1ccc(OC2COCOC2)nc1 67802484 SSJRPIHQNBIASW-UHFFFAOYSA-N 206.201 0.705 30 40 BCEB O=C1CSC(N/N=C/c2ccncc2)=N1 2205662 CDHXIFDLRKMPAV-VZUCSPMQSA-N 220.257 0.635 30 40 BCEB CCCCCCCCNC(CO)(CO)CO 2322313 AFJDKYQZVDGXBX-UHFFFAOYSA-N 233.352 0.652 30 40 BCEB O=c1nc(N/N=C/c2ccccc2)cn[nH]1 3946743 IAKNVMJQEHBGGW-IZZDOVSWSA-N 215.216 0.611 30 40 BCEB C#CCNC(=O)[C@@H]1CCN1C(=O)c1ccccc1 97134203 DKBYIWNIPPTFKC-LBPRGKRZSA-N 242.278 0.651 30 40 BCEB C#CCNC(=O)Cc1cc2ccccc2[nH]c1=O 47057477 KTMFJMQBEBYLDS-UHFFFAOYSA-N 240.262 0.820 30 40 BCEB N#CCCN(CCC#N)C(=O)CCC(=O)O 5368904 OIHYPYZJCWBBKX-UHFFFAOYSA-N 223.232 0.507 30 40 BCEB N#C[C@@H](c1ccccn1)N1CCOCC1 19933935 OJMXBAFOIQQMMJ-NSHDSACASA-N 203.245 0.978 30 40 BCEB Cc1nnc(N/N=C/c2ccc(F)cc2)n1N 5510192 FTIYFTBQYBLERH-AWNIVKPZSA-N 234.238 0.885 30 40 BCEB CS(=O)(=O)O/C=C1/C(=O)O[C@H]2CCCC[C@@H]12 6425033 QKEYPGZVGLYJOM-RPAOPIHUSA-N 246.284 0.962 30 40 BCEB C#CCCNC(=O)c1ccnc(OCCOC)c1 245174517 YQOADLGSIISWJL-UHFFFAOYSA-N 248.282 0.860 30 40 BCEB N/C(=N\O)c1ccccc1N1CCC(O)CC1 20076006 DTMUKVPKOAKFOD-UHFFFAOYSA-N 235.287 0.742 30 40 BCEB C=CCN1C(=O)S[C@H](CC(=O)O)C1=O 3881078 PNQJWMJTSARPTQ-RXMQYKEDSA-N 215.230 0.711 30 40 BCEB Nn1cnnc1N/N=C/c1ccccc1 5369849 VPBNXHYAMUPEBB-IZZDOVSWSA-N 202.221 0.438 30 40 BCEB C[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccco1 14144150 LMELAELXUIHSCD-QMMMGPOBSA-N 245.242 0.620 30 40 BCEB C[C@@]12CC[C@H]3/C(=N/O)[C@@]1(C(=O)NO)OC[C@]32C 217594470 VTWGCEQOZFIAIK-MPKLMGQXSA-N 240.259 0.527 30 40 BCEB N#CCn1nnc2ccc(C(=O)O)cc21 218255250 KMAAZYXULDODIH-UHFFFAOYSA-N 202.173 0.653 30 40 BCEB C=C(Cl)CN(C)CCNS(C)(=O)=O 71904948 SAEQIIIBJUZYKW-UHFFFAOYSA-N 226.729 0.220 30 40 BCEB COc1ncccc1C(=O)N1CC[C@H]2O[C@@H]2C1 242543377 JZEZBOGYNKFNEP-NXEZZACHSA-N 234.255 0.704 30 40 BCEB CN(C)c1ccc(/C=N/N2C(=O)CNC2=O)cc1 45673 BWPRFFNBUPSABK-VGOFMYFVSA-N 246.270 0.638 30 40 BCEB C/C(=N/N[C@H]1CCS(=O)(=O)C1)C1CC1 5612512 IWWLNQDUJPRMTK-CBFJXKFUSA-N 216.306 0.549 30 40 BCEB N#Cc1c(N)nsc1N1CCOCC1 16940729 KSRBLBBUNSWIOY-UHFFFAOYSA-N 210.262 0.434 30 40 BCEB COc1ccc(/C=N\NC(N)=S)c(OC)n1 16979261 JRIINGDETBAIER-WZUFQYTHSA-N 240.288 0.266 30 40 BCEB N/C(=N/[N+](=O)[O-])N/N=C/c1ccc(Cl)cc1 6535163 HFGWROXOGBYJFF-VZUCSPMQSA-N 241.638 0.770 30 40 BCEB CN1C[C@H]2CN(c3ccc(C#N)nn3)C[C@H]2C1 302859582 OGRXOGQYENONCI-AOOOYVTPSA-N 229.287 0.346 30 40 BCEB O=c1[nH]cc(/N=C/c2cccnc2)c(=O)[nH]1 186985 LIYDZORDLWQLIQ-LFYBBSHMSA-N 216.200 0.209 30 40 BCEB CCOC(=O)CC(=O)C[n+]1ccccc1 2166187 NUFYSFUOIWBYHW-UHFFFAOYSA-N 208.237 0.496 30 40 BCEB CC(=O)NCCNc1ncccc1C#N 35128057 DVKCACVMTJVAFU-UHFFFAOYSA-N 204.233 0.501 30 40 BCEB CCn1cc(/C=N/n2cnnc2S)c(C)n1 8340326 JHAPFORHHMXACP-NYYWCZLTSA-N 236.304 0.974 30 40 BCEB N#Cc1ccncc1N1CCN(C2CC2)C(=O)C1 91732782 JEEMZMFZEKNNDH-UHFFFAOYSA-N 242.282 0.764 30 40 BCEB Nc1c(/C=N/O)cc(/C=N/O)c(N)c1N 4235336 XWUDOISQLIEXDK-TUOIWHRTSA-N 209.209 0.049 30 40 BCEB CN1CCc2nc(/N=C(\O)CN)sc2C1 31959465 NCOIBPZNOBDHEM-UHFFFAOYSA-N 226.305 0.678 30 40 BCEB C=CC1(CCC(C)C)C(=O)NC(=O)NC1=O 1710381 JYKMNZIAWVDMDX-UHFFFAOYSA-N 224.260 0.961 30 40 BCEB Nc1nnnn1/N=C/c1ccc(F)cc1 529835 PXXRYIMTHDVQTN-VZUCSPMQSA-N 206.184 0.277 30 40 BCEB CC1(C)CC(=O)C=C(Nc2nn[nH]n2)C1 23001846 KJJJLLCOIXPGDC-UHFFFAOYSA-N 207.237 0.885 30 40 BCEB C#CC/N=C(/N)N1CCN(c2nccs2)CC1 95948292 BEGIKYYQEFGQEQ-UHFFFAOYSA-N 249.343 0.213 30 40 BCEB N#Cc1nnn(-c2ccc([N+](=O)[O-])cc2)c1N 3844465 QIMQTYNNWIEACN-UHFFFAOYSA-N 230.187 0.629 30 40 BCEB biogenic CN(CC(=O)O)C(=O)c1ccc(C#N)cn1 82563770 VTZAKRFFSDOMOM-UHFFFAOYSA-N 219.200 0.110 30 40 BCEB CN1CC[C@@H]2C3=CC(=O)C(=O)C=C3N(C)[C@H]21 256049828 BQPQTXKDVSKPDJ-JMCQJSRRSA-N 218.256 0.172 30 40 BCEB CSc1c(C#N)c(N)[nH]c(=O)c1C#N 6411725 KNLGXJJYOUMIQO-UHFFFAOYSA-N 206.230 0.422 30 40 BCEB C#CCNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 26261842 LWWJSWYUYXFNIJ-BXKDBHETSA-N 231.251 0.964 30 40 BCEB C=CCS(=O)(=O)[C@@H](C)C(=O)OCC 71405453 QTWVNCXQTAWLQG-ZETCQYMHSA-N 206.263 0.539 30 40 BCEB COCCOC[C@H](C)NC(=O)C1(C#N)CCC1 72296746 MKDNMIJDCWCZJA-JTQLQIEISA-N 240.303 0.848 30 40 BCEB CC[C@H](C(=O)NO)n1cnc2ccccc2c1=O 217603635 YFLSEWXXVYLCAQ-SNVBAGLBSA-N 247.254 0.853 30 40 BCEB CCOC(=O)/C(=N/OC)C(=O)C(F)(F)F 4092712 WXKOOYQKNWFJEM-NYYWCZLTSA-N 227.138 0.683 30 40 BCEB N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C1c1ccncc1 13208078 LJKSXGHKRMECEU-IUCAKERBSA-N 240.222 0.101 30 40 BCEB N#Cc1cccc(NC(=O)NC(CO)CO)c1 87752200 RWHRGQIBRNIPBA-UHFFFAOYSA-N 235.243 0.033 30 40 BCEB C[C@H]1O[C@@H]1C1O[C@H]2[C@@H]3C[C@@H]([C@H]2O1)[C@H]1O[C@H]31 104099343 HPGBVFMQKUINLS-UQHOSKTOSA-N 210.229 0.301 30 40 BCEB C=C(C)CN/C(N)=N\Cc1ccnn1C 225547188 CYYQIQFXJVMCNB-UHFFFAOYSA-N 207.281 0.401 30 40 BCEB c1cn([C@H]2CCCN(C[C@H]3CO3)C2)cn1 216547372 RATGRHCNHVZZBP-QWRGUYRKSA-N 207.277 0.919 30 40 BCEB N#CC(=NO)S(=O)(=O)c1ccccn1 254481545 YGMWCSZEJYENBM-UHFFFAOYSA-N 211.202 0.167 30 40 BCEB C#CCNC(=O)Cc1cn2ccsc2n1 22761735 CTZPPWDOUAZHMK-UHFFFAOYSA-N 219.269 0.688 30 40 BCEB N/C(=N/O)[C@@H]1CN(Cc2ccccc2)CCO1 14000084 WXNVXEDYZMJYOG-NSHDSACASA-N 235.287 0.634 30 40 BCEB in-vitro O=C1CC(c2ccco2)CC(=O)C1=C1NCCN1 20800739 IZSIZIXNRKMBKO-UHFFFAOYSA-N 246.266 0.700 30 40 BCEB CNC(=O)c1nnn(/N=C\c2ccccc2)c1O 33429158 LELRALITFMIHLG-QPEQYQDCSA-N 245.242 0.226 30 40 BCEB C#CCn1nnc2cc(C(=O)O)ccc21 77019776 SIERIFFDSVLADT-UHFFFAOYSA-N 201.185 0.763 30 40 BCEB C=CCNC(=O)N1CCCC2(C1)OCCO2 89487628 UMPCZEFOIYPSHB-UHFFFAOYSA-N 226.276 0.721 30 40 BCEB C=CCC(C)(COC(N)=O)COC(N)=O 3612763 JVAXHLUHJFLHDW-UHFFFAOYSA-N 216.237 0.759 30 40 BCEB in-vitro N#CCCCCNC(=O)[C@H]1CCC(=O)N1 5566650 VCBBVFDVLMCRIY-MRVPVSSYSA-N 209.249 0.075 30 40 BCEB C=C(C)CN1C(=O)C(=O)N(CC(=C)C)C1=O 2285658 DXWKPJBJQSGISR-UHFFFAOYSA-N 222.244 0.929 30 40 BCEB C#CC(=O)Nc1cc(OC)c(OC)cc1C(=O)O 19518589 NIEDTPAPBKLNRS-UHFFFAOYSA-N 249.222 0.974 30 40 BCEB C#CCNC(=O)[C@H](C)Nc1ccc(C(N)=O)cc1 20365209 SGYJAJCNQAVOFD-VIFPVBQESA-N 245.282 0.335 30 40 BCEB Cc1c(S(C)(=O)=O)cnc(S)c1C#N 95097889 WGBLUEZJZHCBEM-UHFFFAOYSA-N 228.298 0.954 30 40 BCEB Cc1nc2ccccc2c(C(=O)NO)[n+]1[O-] 95482937 LRPCUOOUYZQTGA-UHFFFAOYSA-N 219.200 0.296 30 40 BCEB CCS(=O)(=O)[C@@H]1C[C@@H](C)[C@](C#N)(CO)C1 96532428 ODXOUZHRLKWWSE-OPRDCNLKSA-N 231.317 0.722 30 40 BCEB COc1cc(OC)nc(/N=C/N(C)C)n1 100248309 VCLIUOYMFUWPAR-UXBLZVDNSA-N 210.237 0.715 30 40 BCEB COC(=O)N/C(N)=N\c1ccccc1O 4729004 VFWRYNMIWRLSLX-UHFFFAOYSA-N 209.205 0.694 30 40 BCEB C=CCc1c(O)nc2n(c1=O)CCS2 9428407 BMXKBVWXANOFQC-UHFFFAOYSA-N 210.258 0.783 30 40 BCEB N#Cc1ccc(NCCNC(N)=O)nc1 71972758 SOSXBBYGMKMOFY-UHFFFAOYSA-N 205.221 0.033 30 40 BCEB CCCOc1ccc(S(N)(=O)=O)cc1C#N 218291502 ZFZJFYVKIKWWND-UHFFFAOYSA-N 240.284 0.994 30 40 BCEB C[C@H](N)C(=O)N(C)Cc1ccccc1C#N 79420268 DNYSYERYARKGKS-VIFPVBQESA-N 217.272 0.864 30 40 BCEB COc1cccc(OC)c1C(=O)NC[C@H]1CO1 95096877 SZKLEKISWJIUGY-QMMMGPOBSA-N 237.255 0.832 30 40 BCEB FC(F)(F)COCCOC[C@@H]1CO1 1083807024 ROQRWRSIRPOXAG-ZCFIWIBFSA-N 200.156 0.981 30 40 BCEB C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O 2008786 VLSMHEGGTFMBBZ-FJXKBIBVSA-N 213.233 0.326 30 40 BCEB biogenic,world N#CCC(=O)NC(=O)NCc1ccccc1 2576365 FUVJSFKTZYVBCV-UHFFFAOYSA-N 217.228 0.926 30 40 BCEB in-vitro C(=N/Nc1ccc2nncn2n1)\c1ccccn1 4908456 QQWBRKVLLPFWAN-NTUHNPAUSA-N 239.242 0.965 30 40 BCEB C=CCO[C@@H](C)C(=O)N[C@@H](C)C(=O)OCC 68882187 OCLCOVAWERNXNQ-IUCAKERBSA-N 229.276 0.645 30 40 BCEB Cn1ccc(CO/N=C(/N)c2cccnc2)n1 95460321 RPZMJXDEJFHCLN-UHFFFAOYSA-N 231.259 0.652 30 40 BCEB C=CCN1C(=S)NN[C@@H]1c1ccccn1 95918447 WPSDFGPVGZRHBP-VIFPVBQESA-N 220.301 0.961 30 40 BCEB O=C([C@@H]1CCCN(C[C@H]2CO2)C1)N1CCCC1 242722834 XWPLFLQCOWOYEH-NEPJUHHUSA-N 238.331 0.720 30 40 BCEB CC(C)S(=O)(=O)CCCn1cc(C#N)cn1 282316219 SWHCQKIYLZEYGG-UHFFFAOYSA-N 241.316 0.968 30 40 BCEB Cc1nnc(=O)[nH]c1N/N=C/c1ccccc1 3946784 PEXZSHTWSCNFTP-KPKJPENVSA-N 229.243 0.919 30 40 BCEB Cc1nnc(N/N=C/c2cccs2)n1N 4380413 VKWUPNRNGCBWGI-BJMVGYQFSA-N 222.277 0.808 30 40 BCEB COc1ccc(/C=N\NC(N)=S)cc1OC 20282683 QUQXICHUDASLHF-SDQBBNPISA-N 239.300 0.871 30 40 BCEB C=CCNC(=O)c1ccc(CNC(N)=O)cc1 32747775 BIQUGRAZOBTEPY-UHFFFAOYSA-N 233.271 0.771 30 40 BCEB C=CCNC(=O)[C@@H]1CCCCN1S(C)(=O)=O 43590676 LGRWVRFNCKCIBP-VIFPVBQESA-N 246.332 0.103 30 40 BCEB O/N=C/c1ccc(N2CCNCC2)nc1 72225502 UBNOPNJHTUUTKG-MDWZMJQESA-N 206.249 0.299 30 40 BCEB CS(=O)(=O)/N=C(\O)c1noc2c1CCCC2 48487441 GEOGCECFPPLCPG-UHFFFAOYSA-N 244.272 0.818 30 40 BCEB C[C@@]12NC(=O)C[N@@+]1(C)CCc1ccccc12 247537281 ANAIJIRDHVVGNS-UKRRQHHQSA-O 217.292 0.992 30 40 BCEB CCc1nnc(N/N=C/c2ccccc2O)n1N 408719909 HIDOWSRKESYDSI-NTUHNPAUSA-N 246.274 0.706 30 40 BCEB C=CCNC(=O)C(=O)Nc1cccc(OC)c1 3071397 HXTLNIMYGOOGSH-UHFFFAOYSA-N 234.255 0.936 30 40 BCEB C[C@@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3168819 JKMFQMQYCPQMIW-BXUZGUMPSA-N 247.294 0.852 30 40 BCEB CN(C)S(=O)(=O)c1cccc(C#N)c1 7374394 XXZJKIAEWPTBDI-UHFFFAOYSA-N 210.258 0.809 30 40 BCEB in-vitro C(=Nn1cnnc1)c1ccc2c(c1)OCO2 8548277 JWJCLWJMCDPESU-UHFFFAOYSA-N 216.200 0.889 30 40 BCEB N#C[C@H]1C(=O)NC(=O)C=C1C(F)(F)F 8764133 MMPQJMOYMAVSAH-GSVOUGTGSA-N 204.107 0.271 30 40 BCEB CCOC(=O)c1cc(C#N)c(OCC)[nH]c1=O 8781622 XHTCAKRJWTXMHI-UHFFFAOYSA-N 236.227 0.822 30 40 BCEB CC(C)(C)NC(=O)Cn1cnc(C#N)n1 14143281 SUWWIZPLNWBAMP-UHFFFAOYSA-N 207.237 0.064 30 40 BCEB C#CCNC(=O)c1cc2c(C)nn(C)c2nc1C 29756600 OSZNLATZBGFYFB-UHFFFAOYSA-N 242.282 0.948 30 40 BCEB C#CCNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 45906292 MEGRFAFXBRTKOZ-JTQLQIEISA-N 234.299 0.527 30 40 BCEB C#CCNC(=O)N(C)[C@@H](C)[C@H](C)S(C)(=O)=O 79098330 PTCPTWVMMRJEJT-IUCAKERBSA-N 246.332 0.083 30 40 BCEB CN(C[C@@H]1COCCO1)c1nccc(C#N)n1 1888844594 MKQTYMVIKQXRFH-SNVBAGLBSA-N 234.259 0.200 30 40 BCEB C=CCC(=S)NNc1nc(C)cc(=O)n1N 1407685 VXNTYGGZCJHCPS-UHFFFAOYSA-N 239.304 0.086 30 40 BCEB NC(=O)[C@](Cl)(Br)[N+](=O)[O-] 4595351 OWHIAVSRGFDAGC-UWTATZPHSA-N 217.406 0.036 30 40 BCEB NC(=S)N/N=C/C(=O)c1ccccc1O 6513775 FFNNNWCLKJACJF-VZUCSPMQSA-N 223.257 0.394 30 40 BCEB C#CCNC(=O)c1csc(-c2ncccn2)n1 47302915 PPXUUXDUFABZDU-UHFFFAOYSA-N 244.279 0.963 30 40 BCEB CN1CCCN(c2ncc(C#N)cn2)CC1 96511740 UDJGOLOGUCWZMA-UHFFFAOYSA-N 217.276 0.490 30 40 BCEB O=C(O)C/N=C\c1ccc(/C=N\CC(=O)O)cc1 101547898 RZJYVLITXPMXSZ-GFIWHYBVSA-N 248.238 0.694 30 40 BCEB C[C@H](C(=O)N1CC(C#N)C1)n1cccn1 245180728 ZIAXJKATOUWCCD-MRVPVSSYSA-N 204.233 0.426 30 40 BCEB C[C@@H]1CN(c2ncccc2C#N)CCN1 52783337 MWHUOOSPENTGPA-SECBINFHSA-N 202.261 0.751 30 40 BCEB O=C1c2ccccc2C(=O)N1OC[C@H]1CO1 1388414 AOUBDBUFQAQAMW-SSDOTTSWSA-N 219.196 0.613 30 40 BCEB N#Cc1cccnc1N1CCCN(CCO)CC1 71349630 INXLPEAOVVNSDF-UHFFFAOYSA-N 246.314 0.458 30 40 BCEB C#CCN1CCn2c(nnc2C(F)(F)F)C1 71915080 MLLDQVAFDQUJSK-UHFFFAOYSA-N 230.193 0.746 30 40 BCEB N#C[C@H]1COCCN1C(=O)C1CC=CC1 78997598 FJRXDLVPKBCXQW-JTQLQIEISA-N 206.245 0.704 30 40 BCEB NC(N)=N/N=C\c1ccc2c(c1)OCO2 31647764 FVNHMHIVPIUGPW-QCDXTXTGSA-N 206.205 0.023 30 40 BCEB CNC(=O)ON=C(C)[C@@H](C)[S@@](C)=O 299888636 RCTCYOQIGNPQJH-CAAJLBCPSA-N 206.267 0.485 30 40 BCEB N/C(=N/CCN1CCOCC1)c1ccccc1 62989238 BKADOLOQIIIOIE-UHFFFAOYSA-N 233.315 0.724 30 40 BCEB CC[C@]12C(C)=C(O)C(=O)[C@]1(C)OC(=O)[C@@H]2O 1772592020 WOTOOYHBQRNZLX-INTQDDNPSA-N 226.228 0.474 30 40 BCEB C=C[C@@H]1C(OCC)(OCC)CS1(=O)=O 5052522 VBXBWNMNOLJOHB-MRVPVSSYSA-N 220.290 0.739 30 40 BCEB CO[C@@H]1O[C@@H](C)[C@H]2O[C@H]2[C@@H]1OC(C)=O 5120704 KELKFYUIXOPKAW-UQOMZCPUSA-N 202.206 0.077 30 40 BCEB C/N=C(/NC1CC1)N[C@@H]1C[C@@H]2CC[C@@H]1O2 159825275 NRASPWHKAMRZEF-AEJSXWLSSA-N 209.293 0.634 30 40 BCEB Cn1cnnc1SCCOCCC#N 5749032 KNXHWLLNSNGVGC-UHFFFAOYSA-N 212.278 0.837 30 40 BCEB CCc1nnc(N/N=C/c2ccco2)n1N 6489993 BXBVVCRGNPKDMT-IZZDOVSWSA-N 220.236 0.593 30 40 BCEB N#Cc1cnc(N2CCSCC2)nc1 96511734 OYTVBBXGKHKLCH-UHFFFAOYSA-N 206.274 0.901 30 40 BCEB O=c1nc(N/N=C/c2ccncc2)cc[nH]1 4980502 PQTGOSRFYUIMID-NTUHNPAUSA-N 215.216 0.611 30 40 BCEB CN1C2=NC(=O)NC(=O)[C@@]23O[C@@H]3c2ccccc21 104147084 QCOGKNRWYKTGHU-PELKAZGASA-N 243.222 0.595 30 40 BCEB Cc1nc2ncnn2c(C)c1CCC(=O)NO 12560958 QDUOCRYPUKALNZ-UHFFFAOYSA-N 235.247 0.179 30 40 BCEB C#CCN1CCN(C[C@@H]2CCCO2)CC1 61783278 RUTQKCQDQIVBJN-LBPRGKRZSA-N 208.305 0.416 30 40 BCEB CCS(=O)(=O)[C@H](CO)/C(=N\O)C(C)(C)C 96524704 UPAYLKYSSNPEBL-PLVWVKTPSA-N 237.321 0.658 30 40 BCEB CCNC(=NCCc1ccnn1C)NCC 195563411 LWPSQYZBCYKNOR-UHFFFAOYSA-N 223.324 0.538 30 40 BCEB CCOC(=O)/C(=N\O)c1csc(NC=O)n1 16123520 XSMFAYHFIJWZLH-WDZFZDKYSA-N 243.244 0.453 30 40 BCEB COC(=O)/C(O)=C/C(=O)c1c(C)nn(C)c1C 1554503296 WEKZRZYRCGPMJG-UITAMQMPSA-N 238.243 0.835 30 40 BCEB O=S1(=O)C=C[C@H](/N=C/c2ccncc2)C1 2402528 FQZVBDKVVJXTNC-QVIVLVACSA-N 222.269 0.811 30 40 BCEB N#Cc1ccsc1NC(=O)Cn1cnnn1 3354816 WTDVYKHPVXMVRC-UHFFFAOYSA-N 234.244 0.245 30 40 BCEB O=C(/C=N/O)Nc1ccccc1C(=O)O 19287430 HKECZOKZNVYPQT-BJMVGYQFSA-N 208.173 0.783 30 40 BCEB N#CCOc1ccccc1/C=N\Nc1nnn[nH]1 15938684 FKFWIRLPAAKMFZ-GHXNOFRVSA-N 243.230 0.548 30 40 BCEB CC[C@@H](C#CCN1CCN(C)CC1)OC(C)=O 19626510 XJUKRHKGMIXGDO-ZDUSSCGKSA-N 238.331 0.579 30 40 BCEB Cc1nn(C[C@H]2CCOC2)c(N)c1C#N 95414793 XDRVIWJUSXKLLU-MRVPVSSYSA-N 206.249 0.682 30 40 BCEB CN(C)/C=C/C(=O)c1nn(C)cc1[N+](=O)[O-] 2537639 FIITXULUDXDEBY-SNAWJCMRSA-N 224.220 0.586 30 40 BCEB CN(C)/C=N\c1nonc1-c1ncno1 5719518 XZFZGLMQQKHFMV-WTKPLQERSA-N 208.181 0.341 30 40 BCEB Nn1cnnc1N/N=C/c1ccc(O)cc1 6225289 NPSPWBJBJFKKKK-VZUCSPMQSA-N 218.220 0.144 30 40 BCEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COC 8300765 XRKLDXBWZOEAOM-SDDRHHMPSA-N 236.315 0.093 30 40 BCEB biogenic,in-vitro Cc1cc(=O)[nH]c(N/N=C/c2ccccn2)n1 8690900 CSZUSPFDORDYCY-NTUHNPAUSA-N 229.243 0.919 30 40 BCEB CO[C@H]1C[C@@H](NC(C)=O)C=C(/C=N\O)O1 17108973 BZTZRYWBDCDJAP-LJIFFREKSA-N 214.221 0.228 30 40 BCEB CCSc1nc2nc(C)c(C#N)c(N)n2n1 22126654 VJHFNRZRDGQDEG-UHFFFAOYSA-N 234.288 0.999 30 40 BCEB N/C(=N\c1ccc(Cl)nn1)NC1CC1 57530850 VPIALSHQBPPVGR-UHFFFAOYSA-N 211.656 0.828 30 40 BCEB O=C(ON1C(=O)CCC1=O)[C@H]1C[C@H]2C=C[C@H]1C2 100362786 XMCIHUNYRDAXMZ-CIUDSAMLSA-N 235.239 0.806 30 40 BCEB CC1=CC(=O)NC(=C2C(=O)CC(C)(C)CC2=O)N1 102510945 NOAGXLGHESGBIE-UHFFFAOYSA-N 248.282 0.779 30 40 BCEB N#CCC1(O)CN(Cc2cscn2)C1 191913262 IPBQTSBXYRHQQC-UHFFFAOYSA-N 209.274 0.603 30 40 BCEB CCCc1nn(CCOC)c(N)c1C#N 225837560 QLDQXCIRNNFMDE-UHFFFAOYSA-N 208.265 0.936 30 40 BCEB Cc1cc(C)c(C#N)c(N(C)S(C)(=O)=O)n1 257198277 XZWWWYYYMDLVEU-UHFFFAOYSA-N 239.300 0.966 30 40 BCEB C[C@@H]1CCc2c(nc(C#N)c(N)[n+]2[O-])C1 2031952 QXUCVJDVEFVHKP-ZCFIWIBFSA-N 204.233 0.294 30 40 BCEB C#C[C@](C)(CC)OC[C@H](O)CS(=O)(=O)O 3070083 ACECXYRYJZCBLA-DTWKUNHWSA-N 236.289 0.054 30 40 BCEB N=C1NNC(=N)C1=NNc1cccc(C(=O)O)c1 4477404 OHCSBSIQHVRBGR-UHFFFAOYSA-N 246.230 0.215 30 40 BCEB COC(=O)c1n[nH]c(/N=C/c2cccnc2)n1 6372139 JRZFDBVGXNBRIS-WUXMJOGZSA-N 231.215 0.737 30 40 BCEB N#Cc1ccnc(N2CCC[C@@H](N)C2)c1 40434863 RYABWHMINFFDRT-SNVBAGLBSA-N 202.261 0.881 30 40 BCEB CSc1ncnc(N2CCOCC2)c1C#N 41527666 WKTAQPRRHADEOR-UHFFFAOYSA-N 236.300 0.907 30 40 BCEB O=C(c1ccccn1)N1CC[C@H]2O[C@H]2C1 95097618 NCPFSFUIHUVJEG-ZJUUUORDSA-N 204.229 0.695 30 40 BCEB C=C1C[C@@H](S(=O)(=O)CC)C[C@@H]1CO 96532593 QQJVESVPYIKITO-RKDXNWHRSA-N 204.291 0.748 30 40 BCEB O=c1cccc2n1C[C@H]1C[C@@H]2CN(C[C@H]2CO2)C1 135813563 JVHGRPPYKMTKRC-TUAOUCFPSA-N 246.310 0.666 30 40 BCEB C#Cc1cc([C@@H]2CNC(=O)C2)ccc1N 199778209 ADZQPTQSVSYIBE-JTQLQIEISA-N 200.241 0.854 30 40 BCEB N#C[C@@]1(CO)C[C@H]1S(=O)(=O)c1ccccc1 225631314 OHJJUHGEQXCXDN-GHMZBOCLSA-N 237.280 0.735 30 40 BCEB Cc1ccc(C=N/N=C(\N)c2nonc2N)o1 263628671 DHCWTVBCZCAZGV-UHFFFAOYSA-N 234.219 0.293 30 40 BCEB C/N=C1\SCCN1CCSC(=N)N 101510746 QUCGOGHHKDZOQQ-YFHOEESVSA-N 218.351 0.648 30 40 BCEB Cc1cc(O)nc(SCC(N)=O)c1C#N 4102633 INRXNLLLMSJJIE-UHFFFAOYSA-N 223.257 0.545 30 40 BCEB N#C[C@@H](C(=O)O)[C@H]1C(=O)Nc2ccccc21 19142621 DQGDHSNPSSYJGU-APPZFPTMSA-N 216.196 0.947 30 40 BCEB N/C(=N\O)c1cccc(CN2CCOCC2)c1 19437876 DSKSSIOZPZAOAZ-UHFFFAOYSA-N 235.287 0.613 30 40 BCEB C=CCSCCN/C(=N\C)NCCOC 71804049 FZYYDZRDZOTITC-UHFFFAOYSA-N 231.365 0.717 30 40 BCEB CC1(C)OB(c2ncc(C#N)cn2)OC1(C)C 585672947 SKWCJCJJJVSJPW-UHFFFAOYSA-N 231.064 0.647 30 40 BCEB C#CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1 585142756 RJFNHQCXAMKYRU-UHFFFAOYSA-N 232.092 0.816 30 40 BCEB C=CCNC(=S)/N=c1/ccccn1C 100690589 FPVBBSCNHSNUOF-XFXZXTDPSA-N 207.302 0.986 30 40 BCEB C/N=C1\SCCN1CCOC(C)=O 5378720 COPGBWZYGHXOAP-HJWRWDBZSA-N 202.279 0.584 30 40 BCEB CS(=O)(=O)O[C@H]1CCO[C@]2(CCOC2)C1 34456081 CNCASEQWNHLYAK-DTWKUNHWSA-N 236.289 0.301 30 40 BCEB COCC/N=C(/N)NCCC1CCN(C)CC1 58434356 PAAIIINNGPHSMZ-UHFFFAOYSA-N 242.367 0.269 30 40 BCEB C[C@@H](CC#N)NCC1CCN(CCO)CC1 69444212 UGWVYEQNUJAKDB-NSHDSACASA-N 225.336 0.582 30 40 BCEB CCOC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@@H]1C(=O)OCC 104072205 IYOROGQDQVJIGK-XKNYDFJKSA-N 242.271 0.906 30 40 BCEB C=CCNC(=O)[C@@H](C)SCC(=O)NC 225643283 AASYTCQUADJEHK-SSDOTTSWSA-N 216.306 0.156 30 40 BCEB C[C@@H]1CN(c2ccc(C#N)nn2)C[C@@H](C)O1 301848944 VSMFISWZISYKKT-RKDXNWHRSA-N 218.260 0.962 30 40 BCEB N#C[C@H]1C(=O)NC(=O)C[C@H]1c1ccccc1 1591885 IYURKDRUWCARNP-VHSXEESVSA-N 214.224 0.956 30 40 BCEB NC(=O)[C@@](Cl)(Br)[N+](=O)[O-] 4595350 OWHIAVSRGFDAGC-REOHCLBHSA-N 217.406 0.036 30 40 BCEB N#Cc1ccc(C(=O)Nn2cnnc2)cc1 3293512 ILJQWGSHQPQAJW-UHFFFAOYSA-N 213.200 0.534 30 40 BCEB Cc1cc(O)cc(O)c1/C=N/Nc1nncn1N 4508829 XQKLBLHTBXAYFV-UUILKARUSA-N 248.246 0.158 30 40 BCEB CCC[C@H]1N/C(=N\[N+](=O)[O-])NC(C)=C1C(C)=O 35045425 SYNAXSCZPJJBEI-MRVPVSSYSA-N 240.263 0.759 30 40 BCEB CNC(=O)ON=C(SC)C(=O)N(C)C 256080913 KZAUOCCYDRDERY-UHFFFAOYSA-N 219.266 0.107 30 40 BCEB COc1ccc(C(=O)/C=C2\NCCOC2=O)cc1 100088826 ZSHXQZPBRSMZCW-FLIBITNWSA-N 247.250 0.908 30 40 BCEB C(=N\n1cnnc1)\c1ccc(-c2nnn[nH]2)cc1 29763582 CBXQPPOWWCNJNG-ACAGNQJTSA-N 240.230 0.340 30 40 BCEB CN1CC(=O)N(O)[C@@]1(C)c1cccnc1 4809317 UJUMIUORLCWYJP-JTQLQIEISA-N 207.233 0.418 30 40 BCEB COC[C@@H](O)CNc1ccc(C#N)cn1 70590113 KOFFHWHKMKUAJF-VIFPVBQESA-N 207.233 0.372 30 40 BCEB N#CCOC(=O)c1n[nH]c(=O)c2ccccc12 7123508 RKENQACYJFNUKD-UHFFFAOYSA-N 229.195 0.603 30 40 BCEB CCN(CCC#N)S(=O)(=O)C[C@H]1CCOC1 71904712 YFVVWMREBGNKFA-JTQLQIEISA-N 246.332 0.588 30 40 BCEB CSCC[C@H](NC(C)=O)B1OCCO1 195759123 AAXIBXYVCPUGPZ-QMMMGPOBSA-N 217.099 0.318 30 40 BCEB COC1(OC)[C@H](C#N)[C@H](C#N)C1(OC)OC 15848199 UEOXSCPTBWUUCO-OCAPTIKFSA-N 226.232 0.258 30 40 BCEB C=CCN1CCN(Cc2nccn2C)CC1 69443465 JJIFOSSIIZSIAG-UHFFFAOYSA-N 220.320 0.724 30 40 BCEB CC/N=C(\N)N1CC[C@@H](COCCOC)C1 97212852 QVEHNTYBGIDPQB-SNVBAGLBSA-N 229.324 0.306 30 40 BCEB COc1cc(/C=N/O)ccc1OCC(N)=O 5720250 LDRZHBLKKDMXFW-LFYBBSHMSA-N 224.216 0.367 30 40 BCEB CC(C)(S)[C@H](NC(=O)C(F)(F)F)C(=O)O 5497081 OPHPNLXFQZTAQY-GSVOUGTGSA-N 245.222 0.827 30 40 BCEB C#CCNC(=O)c1cc([N+](=O)[O-])ccc1NC 32727358 VLEQPKHXYWOIAO-UHFFFAOYSA-N 233.227 1.000 30 40 BCEB CCOC(=O)c1cnc(SCC#N)nc1N 1839313 PEPPHIWLQWEWRY-UHFFFAOYSA-N 238.272 0.851 30 40 BCEB N#Cc1cnn(CC(=O)O)c1Br 218307079 QJQRMDMBCUMSSS-UHFFFAOYSA-N 230.021 0.602 30 40 BCEB NC(=S)N/N=C1\C[C@@H]2CC[C@H]1[C@@H]2C(=O)O 217898664 DTAKHULUYVXTBT-KGWJEPTMSA-N 227.289 0.306 30 40 BCEB Cn1cc(C#Cc2cnn(C)c2N)cn1 96525723 PKKNWEGLPNSQFZ-UHFFFAOYSA-N 201.233 0.136 30 40 BCEB C#CCN(C1CC1)[C@H]1CCS(=O)(=O)C1 71897151 YNMXXSCATRFKCZ-JTQLQIEISA-N 213.302 0.271 30 40 BCEB O=[N+]([O-])c1ccccc1/C=N/NC1=NCCN1 477435 KVTJKIWNHJRDBI-NTUHNPAUSA-N 233.231 0.478 30 40 BCEB N#C/C(=N\O)C(=O)NC(=O)Cc1ccccc1 481097 UOXGMEKENCJAGX-NTEUORMPSA-N 231.211 0.226 30 40 BCEB C=CCCS(=O)(=O)N1CCC[C@@H]1CO 95432949 IFJFAEPAXYGKJT-SECBINFHSA-N 219.306 0.349 30 40 BCEB COCCN(CC#N)CCC(=O)OC 79097377 ZCOLLGOATUZZNL-UHFFFAOYSA-N 200.238 0.021 30 40 BCEB C[C@H]1CN(c2nccnc2C#N)CCN1 54376837 YCSUVCBLDUSNPU-QMMMGPOBSA-N 203.249 0.146 30 40 BCEB in-vitro C#CCN(CC#CC)CC(=O)Nc1nncs1 96443490 BJVQEKVLCCLVNE-UHFFFAOYSA-N 248.311 0.435 30 40 BCEB Nc1nnc(/N=C/c2ccc(O)cc2O)[nH]1 191292 MPIXFYCEHRRWDS-NYYWCZLTSA-N 219.204 0.549 30 40 BCEB CC/C(C)=N\N=C1\NC(=O)[C@H](CC(=O)O)S1 5234217 DFIQZUIFUUDGGC-BGOHJYOJSA-N 243.288 0.835 30 40 BCEB N#CCC(=O)NC[C@H]1COc2ccccc2O1 242634 PCFHRKJOXGQWPP-VIFPVBQESA-N 232.239 0.856 30 40 BCEB N#Cc1cnc(SCC(=O)O)nc1N 1700392 QVEMAQPGGKXWGZ-UHFFFAOYSA-N 210.218 0.107 30 40 BCEB CS/C(N)=N/S(=O)(=O)c1ccc(N)cc1 17299158 QGVNSXZTCZKZKI-UHFFFAOYSA-N 245.329 0.635 30 40 BCEB C#CCNC(=O)[C@H]1CC(c2ccccc2)=NO1 47932546 OOTUSNPGXUCDRK-GFCCVEGCSA-N 228.251 0.929 30 40 BCEB Cc1cc(C(=O)n2ncc(C#N)c2N)n(C)n1 89591779 LYVKHRJXYAGWRL-UHFFFAOYSA-N 230.231 0.067 30 40 BCEB Cc1nn(Cc2cc(C)n(C)n2)c(N)c1C#N 95425715 YVXFMDFWLUSTNW-UHFFFAOYSA-N 230.275 0.736 30 40 BCEB c1cn([C@@H]2CCCN(C[C@@H]3CO3)C2)cn1 96510519 RATGRHCNHVZZBP-GHMZBOCLSA-N 207.277 0.919 30 40 BCEB C#Cc1ccc([C@@H]2C[C@]2(N)C(=O)O)cc1 242718236 XHBZDIYAABPEJB-CMPLNLGQSA-N 201.225 0.937 30 40 BCEB N/C(=N/N=C1CCCCC1)c1nonc1N 4837319 LJWRGMVJMNGSCI-UHFFFAOYSA-N 222.252 0.677 30 40 BCEB C[C@H](O)CNC1=CC(=O)C(=O)c2ccccc21 102979055 NEAPGCVGHZAKJS-QMMMGPOBSA-N 231.251 0.763 30 40 BCEB CO/N=C\CC(=O)Nc1nc(SC)n(C)n1 12955763 PUQWHYGQSFXKTR-UITAMQMPSA-N 243.292 0.498 30 40 BCEB CCS(=O)(=O)[C@H]1CC[C@@](N)(C#N)C1 217944932 YCMAEQKQKRSRPD-YUMQZZPRSA-N 202.279 0.195 30 40 BCEB OC1CNC(=NCC2CCCCC2)NC1 521396848 LGXXUGGHYDRPTK-UHFFFAOYSA-N 211.309 0.476 30 40 BCEB C#CCNC(=O)CCNC(=O)c1ccc(F)cc1 48911118 OQMWYUVNSOIQGC-UHFFFAOYSA-N 248.257 0.695 30 40 BCEB CCN1CCC[C@@H]1CN/C(N)=N/CCCOC 252490988 LHLNBXCAYQMPNT-LLVKDONJSA-N 242.367 0.412 30 40 BCEB N#Cc1cc(Cl)ccc1S(N)(=O)=O 52859285 CKYIFWQORONJHP-UHFFFAOYSA-N 216.649 0.859 30 40 BCEB in-vitro N=C1NNC(=N)C1=NNc1ccc([N+](=O)[O-])cc1 4477398 QOCPBHCXCSBAJV-UHFFFAOYSA-N 247.218 0.425 30 40 BCEB C#CC(=O)Nc1ccc(O)c(C(=O)O)c1 19437300 RYTDNWXQBQHPOO-UHFFFAOYSA-N 205.169 0.662 30 40 BCEB C=CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O 98210532 SUSNJGPKFATXCV-BZNPZCIMSA-N 200.234 0.800 30 40 BCEB in-vitro COc1ccc(CC(=O)NC[C@@H]2CO2)cc1 95096810 XBFZSENVMUFCMG-LLVKDONJSA-N 221.256 0.753 30 40 BCEB COc1cncc(N2CCN([C@@H](C)C#N)CC2)n1 97372034 NPJAEYCQWAHHSB-JTQLQIEISA-N 247.302 0.519 30 40 BCEB CC(C)(C)c1nnc(Cn2cnc(C#N)n2)o1 31848207 HZWHYMLSGUCXMA-UHFFFAOYSA-N 232.247 0.879 30 40 BCEB CCOC(=O)C(CCC=O)C(=O)OCC 5650507 FGQNJWQEVPVFIN-UHFFFAOYSA-N 216.233 0.708 30 40 BCEB in-vitro N#Cc1ccc(N2CCC(C(N)=O)CC2)nc1 19509521 KBYRNSJAUPCIIY-UHFFFAOYSA-N 230.271 0.655 30 40 BCEB O=C(NO)c1cncc(Br)c1 20303938 RRTGDRSEFZJFFD-UHFFFAOYSA-N 217.022 0.963 30 40 BCEB C[C@@H]1CC(NC(=O)c2c[nH]c(C#N)c2)=NO1 95466133 QWLAVDPAKOZWJB-ZCFIWIBFSA-N 218.216 0.738 30 40 BCEB CC/C(=N\NC(=N)N)c1ccc(O)cc1 4917741 CHRUDQIWDSOYRN-UKTHLTGXSA-N 206.249 0.989 30 40 BCEB O=C(/C=C/c1ccccc1)C/C(=N\O)C(=O)NO 104238316 CPDQYBLQNONGSD-NLPDUVJUSA-N 248.238 0.995 30 40 BCEB C#CCNC(=O)c1ccc(C(=O)OC)cn1 25383967 TWXZDPZHGOBHPQ-UHFFFAOYSA-N 218.212 0.231 30 40 BCEB C=CCNC(=O)C(=O)Nc1nccs1 1870116 VBYGUYZMVXRRDZ-UHFFFAOYSA-N 211.246 0.384 30 40 BCEB Cc1nc(C#N)c(NCCN2CCOCC2)o1 26770639 GETSNROFHBPADX-UHFFFAOYSA-N 236.275 0.599 30 40 BCEB CN1C[C@H]2CN(c3ccc(C#N)nn3)C[C@@H]2C1 706255600 OGRXOGQYENONCI-UWVGGRQHSA-N 229.287 0.346 30 40 BCEB N#Cc1ccc(/C=C2\NC(=S)NC2=O)cc1 100642 KWSVIUYGNGTGLM-UITAMQMPSA-N 229.264 0.903 30 40 BCEB CS(=O)(=O)[C@H](C=O)c1nc2ccccc2[nH]1 9199317 CDMDPRCFRUTREL-SECBINFHSA-N 238.268 0.848 30 40 BCEB C[C@@H]1CN(CC(=O)NCCC#N)[C@H](C)CO1 34868654 GZGYXYZBYJIMEP-NXEZZACHSA-N 225.292 0.125 30 40 BCEB CCS(=O)(=O)[C@H]1C[C@H](C)[C@@](C#N)(CO)C1 110770767 ODXOUZHRLKWWSE-GUBZILKMSA-N 231.317 0.722 30 40 BCEB CNC(=O)[C@H]1CCCN(c2ccc(C#N)cn2)C1 78619827 CPITWCONPDRXDK-NSHDSACASA-N 244.298 0.916 30 40 BCEB COCCSc1ncc(C#N)c(N)n1 18337493 AZHNJUBBPUVBLU-UHFFFAOYSA-N 210.262 0.669 30 40 BCEB C=CCC1([C@@H](C)CC)C(=O)NC(=O)NC1=O 5651434 BJVVMKUXKQHWJK-ZETCQYMHSA-N 224.260 0.961 30 40 BCEB biogenic,world CNC(=O)C(=O)Nc1ccccc1C#N 4583646 JSIXLEUUTACNAZ-UHFFFAOYSA-N 203.201 0.243 30 40 BCEB N#Cc1cnc(SCC(=O)N2CCC2)nc1N 23106280 SRVXNAFIRAZMTC-UHFFFAOYSA-N 249.299 0.255 30 40 BCEB CC(=O)C(=NNc1nc[nH]c1[N+](=O)[O-])C(C)=O 4477885 USMYGNHRNCLCGH-UHFFFAOYSA-N 239.191 0.264 30 40 BCEB CN(Cc1ccccc1)C(=N)N=C(N)N 31622231 GPXUSYVWBVWXJU-UHFFFAOYSA-N 205.265 0.327 30 40 BCEB in-vitro C[C@]12CO[C@]3(C(=O)NO)/C(=N\O)[C@@H]1CC[C@]32C 217594557 VTWGCEQOZFIAIK-BTNRQKHNSA-N 240.259 0.527 30 40 BCEB C=CCCC(=O)N[C@@H]1C[C@@H](CO)[C@H](O)C1 85468518 AIIOPPHQAJZATC-IVZWLZJFSA-N 213.277 0.201 30 40 BCEB C=C1C[C@@H](S(=O)(=O)CC)CC1(CO)CO 96532580 QRBQQIKPIFJAJQ-SECBINFHSA-N 234.317 0.111 30 40 BCEB C/N=C1/S[C@H](CC(=O)NC(C)C)C(=O)N1C 100865650 CCPTZSNXZOMMRF-XQTQKYGKSA-N 243.332 0.461 30 40 BCEB CCO[C@@H]1C[C@@H](/N=C(\N)N(C)C)[C@@]12CCCO2 195562691 KZSHGKCEJTWWMD-FOGDFJRCSA-N 241.335 0.589 30 40 BCEB CC1=CC[C@@H]([C@@]2(C)CC(C(N)=O)=NO2)CC1=O 55095212 LJCXMPYSHPLXJA-PRHODGIISA-N 236.271 0.932 30 40 BCEB COC(=O)/C(O)=C/C(=O)c1cccn1C 100758254 DUMPNSPROBWAIW-TWGQIWQCSA-N 209.201 0.823 30 40 BCEB C=CCNC(=O)[C@H](C)N1CCC([C@@H](C)O)CC1 71897317 AWNFZMJWEUKETE-WDEREUQCSA-N 240.347 0.770 30 40 BCEB C#CC[C@H](NC(=O)c1ccncc1CC)C(N)=O 97110819 DPGOQFHKTSRAHL-NSHDSACASA-N 245.282 0.251 30 40 BCEB CCCN/C(=N/C)NCCN(C)CC 73482433 CABGWQPKXHEVQD-UHFFFAOYSA-N 200.330 0.513 30 40 BCEB C=CCOC(=O)N[C@@H]1CCS(=O)(=O)C1 3163126 UYKWSFLUBOWZBT-SSDOTTSWSA-N 219.262 0.086 30 40 BCEB C[C@@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 3168822 JKMFQMQYCPQMIW-RISCZKNCSA-N 247.294 0.852 30 40 BCEB CNC(=O)Cc1noc(-c2sccc2C#N)n1 83881843 WSAGZGLTJIGMNC-UHFFFAOYSA-N 248.267 0.958 30 40 BCEB CC1=CC2=C(C)C(=O)[C@](C)(O)[C@H](O)C2=CO1 13460178 JVUYBLROBHJEJN-NEPJUHHUSA-N 222.240 0.815 30 40 BCEB endogenous,in-man CN1N=C(N)/C(=N\Nc2ccccc2)C1=O 6056622 CWRZFLQDEPGIDP-MDWZMJQESA-N 217.232 0.199 30 40 BCEB Cc1cc(=O)[nH]c(/N=C(\N)N2CCCCC2)n1 20423487 HOZVEQFPVVGAQF-UHFFFAOYSA-N 235.291 0.510 30 40 BCEB N#Cc1cc2c(N)c(C(N)=O)sc2nc1N 20458682 MFRLNIRJOTWXCH-UHFFFAOYSA-N 233.256 0.431 30 40 BCEB N#Cc1ccc(NCCc2ncn[nH]2)nc1 70646468 NRDBIPBFQCFAEB-UHFFFAOYSA-N 214.232 0.726 30 40 BCEB C=CC[N+]12CN3C[C@](C)(C1)C(=O)[C@](C)(C3)C2 100668976 RKBLSHGWYZHTDV-CHWSQXEVSA-N 221.324 0.871 30 40 BCEB O=C1C(=NO)CCn2c(=O)[nH]c3cccc1c32 301055209 YRFMUFXBAIBWKI-UHFFFAOYSA-N 231.211 0.746 30 40 BCEB C=C(C)CN1CCN(C[C@@H](C)O)[C@H](C)C1 71877517 QYMIUHLYGAUGDS-VXGBXAGGSA-N 212.337 0.949 30 40 BCEB COc1ccccc1C(=O)NC[C@@H]1CO1 95096992 QXDCLFKUIYQGMJ-MRVPVSSYSA-N 207.229 0.824 30 40 BCEB N#C[C@]1(CO)COC[C@H](Cc2ccccc2)N1 1772820910 JDKPUWBOTNAHSE-STQMWFEESA-N 232.283 0.472 30 40 BCEB COc1ccc(/C=N/S(=O)(=O)O)cc1OC 17287387 PLBPGKUOTBWPTA-UXBLZVDNSA-N 245.256 0.926 30 40 BCEB N#C[C@@H]1C(=O)NC(=S)N[C@@H]1c1ccccc1 18209815 OQZXKNZMZLJHFL-DTWKUNHWSA-N 231.280 0.872 30 40 BCEB C#CCCN1CCN(C[C@H](O)CC)CC1 96494247 KCNPVNMGUJZNEW-GFCCVEGCSA-N 210.321 0.398 30 40 BCEB N#C/C(=N/Nc1ccc(C#N)cc1)C(N)=O 100008523 NSVBCLOFHYMEIV-DHDCSXOGSA-N 213.200 0.335 30 40 BCEB O=[N+]([O-])c1ccc2c(c1)C(=NO)N=C2NO 409179501 PFAGMUYKUVVWSZ-UHFFFAOYSA-N 222.160 0.470 30 40 BCEB O=C(c1ccncc1)N1CC[C@@H]2O[C@H]2C1 103719049 NLPAXPDQARUXJV-UWVGGRQHSA-N 204.229 0.695 30 40 BCEB Cc1ccccc1-n1ccn(CC#N)c(=O)c1=O 22723480 CUWNYUHABWTVBF-UHFFFAOYSA-N 241.250 0.831 30 40 BCEB C=C(C)CN1CCC[C@@H](NS(C)(=O)=O)C1 58429774 BKBISLFNVDDCGK-SNVBAGLBSA-N 232.349 0.576 30 40 BCEB C[C@@H](CO)SCC(=O)N[C@@](C)(C#N)C1CC1 96430354 PHHZUCMJCYSEHP-KWQFWETISA-N 242.344 0.909 30 40 BCEB CC(C)N(C)CC(=O)N1CCOC[C@H]1C#N 78997638 WCALLXFHEKAFQF-SNVBAGLBSA-N 225.292 0.078 30 40 BCEB O=C1CC(=C=Nc2ccccc2)C(=O)N1 1714321 XLRBXOBPQYRGBR-UHFFFAOYSA-N 200.197 0.961 30 40 BCEB COc1cc(/C=N/O)ccc1OCC(=O)O 13747053 GUGOLAZVXAGPNR-VZUCSPMQSA-N 225.200 0.967 30 40 BCEB C[C@@H]1CCCC[C@@H]1NC(=O)Cn1cnc(C#N)n1 14143304 LQKCYLBNSCNOIA-ZJUUUORDSA-N 247.302 0.845 30 40 BCEB C#CCNC(=O)CN1CCN(C2CCCC2)CC1 58210706 UBTIRIBVTGYOJL-UHFFFAOYSA-N 249.358 0.296 30 40 BCEB CCO[C@@H]1C[C@H](/N=C(\N)N(C)C)[C@@]12CCCO2 195562695 KZSHGKCEJTWWMD-UMNHJUIQSA-N 241.335 0.589 30 40 BCEB C=CCNC(=O)CCC(=O)NCc1ccccn1 199424402 GJKHAZWVTKFLBN-UHFFFAOYSA-N 247.298 0.780 30 40 BCEB N#C[C@@]1(C=O)C[C@H]1S(=O)(=O)c1ccccc1 217973661 YYAHFFCJISUGCD-GHMZBOCLSA-N 235.264 0.941 30 40 BCEB N#CCCn1ncc2c1ncn1ncnc21 217478607 SNFDZJZQURGIEB-UHFFFAOYSA-N 213.204 0.388 30 40 BCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(N)C#N 218008887 QIXZYZVEAOQAHO-MXWKQRLJSA-N 236.296 0.418 30 40 BCEB O=[N+]([O-])/C(c1cccc([N+](=O)[O-])c1)=[N+](/[O-])O 97965985 GADILVLVCYUSSE-UHFFFAOYSA-N 227.132 0.518 30 40 BCEB COCCNS(=O)(=O)c1cccc(C#N)c1 14099333 FETIUJRULUPWNW-UHFFFAOYSA-N 240.284 0.483 30 40 BCEB C/C(C/C(C)=N/C(N)=S)=N/C(N)=S 17142438 OBRGYZLJVFEKEB-WIZYTBDYSA-N 216.335 0.786 30 40 BCEB C=CCSc1nc2c(=O)[nH]c(N)nc2[nH]1 4067183 LLXBNLUBEUVPIR-UHFFFAOYSA-N 223.261 0.507 30 40 BCEB NC(N)=N/N=C1\C(=O)Sc2ccccc21 6345087 VTSNHCMYDDGHQA-GHXNOFRVSA-N 220.257 0.296 30 40 BCEB N#CCC[C@H](CC#N)N1CCN(CCO)CC1 19365478 QPHIDCFLXKAZFO-GFCCVEGCSA-N 236.319 0.182 30 40 BCEB COC(=O)CNC(=O)/C=C/c1ccc(C#N)cc1 35153807 XMVCHMZEXPSRIL-VOTSOKGWSA-N 244.250 0.861 30 40 BCEB CCN1CCC(=NN2CCOCC2)CC1 5416186 UODAHQVRUUSTMG-UHFFFAOYSA-N 211.309 0.790 30 40 BCEB N#CCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 8216294 XQVAVPQKGIJEMI-JTQLQIEISA-N 243.266 0.679 30 40 BCEB C=CCNC(=O)C1(N)Cc2ccccc2C1 97019739 XPVKHJQJJGWGIL-UHFFFAOYSA-N 216.284 0.785 30 40 BCEB C=CCNC(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21 79109016 JFJSKYKAMSZXRG-UWVGGRQHSA-N 237.303 0.625 30 40 BCEB N/C(Cc1ccc(N2C(=O)CCC2=O)cc1)=N\O 225008982 AFTHWJZXLHMQDA-UHFFFAOYSA-N 247.254 0.629 30 40 BCEB C/N=C(\N)NC[C@@H](C)Oc1cccc(OC)c1 195530952 MVGKYCJMVWVVBI-SECBINFHSA-N 237.303 0.997 30 40 BCEB N#Cc1ccc(-c2cc[n+]([O-])cc2)[nH]c1=O 5530628 IKJBLVYLPBYBJM-UHFFFAOYSA-N 213.196 0.547 30 40 BCEB N#Cc1nonc1NCn1nnc2ccccc21 265895 MQDAUNZCUNNEDZ-UHFFFAOYSA-N 241.214 0.756 30 40 BCEB CC(=O)Nc1ccc(C(=O)NCC#N)cc1 4680278 FXJZKMCJGQFCTA-UHFFFAOYSA-N 217.228 0.898 30 40 BCEB CS(=O)(=O)O[C@@H]1CCO[C@@]2(CCOC2)C1 34456082 CNCASEQWNHLYAK-BDAKNGLRSA-N 236.289 0.301 30 40 BCEB CN(C)C[C@H]1CN(CCCCC#N)CCO1 69819118 SFPPGJWBTQLFGO-LBPRGKRZSA-N 225.336 0.943 30 40 BCEB COc1ccc(C(=O)NC[C@@H]2CO2)cc1 95097007 HUYONHTYJCICBM-SNVBAGLBSA-N 207.229 0.824 30 40 BCEB C=CCNC(=O)N1CCN(C[C@@H](O)CC)CC1 95461034 CRSUDCDIYOTSLY-NSHDSACASA-N 241.335 0.271 30 40 BCEB C/C(NN(C)C)=C1\C(=O)N[C@@H](C(C)C)C1=O 104275446 BYXQITZSJUALPX-FLOXNTQESA-N 225.292 0.050 30 40 BCEB CS(=O)(=O)O[C@H]1CC[C@@H]2CC[C@]1(C(=O)O)C2 104109100 UNYVDBIVNAVQOX-WEDXCCLWSA-N 248.300 0.996 30 40 BCEB CN1N=C(N)/C(=N/Nc2ccccc2F)C1=O 6056628 HAPIYSSDLLYJMB-ZSOIEALJSA-N 235.222 0.338 30 40 BCEB CCCN(CC#N)CCN1CCOC1=O 71910874 ZBQGNRKFHCWLJL-UHFFFAOYSA-N 211.265 0.674 30 40 BCEB CCS(=O)(=O)N(C)C1(C#N)CCC1 97164240 GVWCMXKRSCWZLI-UHFFFAOYSA-N 202.279 0.714 30 40 BCEB N#Cc1c(-c2ccccc2)nc(NN)[nH]c1=O 39646096 NCEWQUJNTKRBCO-UHFFFAOYSA-N 227.227 0.594 30 40 BCEB C=CCN1CCC(N(CC)S(C)(=O)=O)CC1 89960927 YADPBISXFIABLW-UHFFFAOYSA-N 246.376 0.918 30 40 BCEB CC#CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102253287 IEKKXAXVOZSPNU-AOOOYVTPSA-N 203.241 0.961 30 40 BCEB C=CCOC(=O)c1cn2ncnc2nc1C 14165290 OIOKRTULLPFALQ-UHFFFAOYSA-N 218.216 0.776 30 40 BCEB CCN(CC)c1nc(C#N)nc(OC)n1 33738 FAOCUCIKWLQPRI-UHFFFAOYSA-N 207.237 0.598 30 40 BCEB O=C1NCCO[C@]12O[C@@H]2c1ccccc1 3956854 MXDAWDOBRZUGLS-MWLCHTKSSA-N 205.213 0.601 30 40 BCEB CS(=O)(=O)N(CCC#N)CCC#N 3165555 QUTXLBUDXUREJV-UHFFFAOYSA-N 201.251 0.075 30 40 BCEB C[C@@H]1C[C@H](S(C)(=O)=O)C[C@]1(C#N)CO 96532417 DORPAMJRWFTQQS-VGMNWLOBSA-N 217.290 0.332 30 40 BCEB Cc1nnc(N2CC[C@H](O)C2)c(C#N)c1C 61712503 MKTMPSVNSDAAJK-VIFPVBQESA-N 218.260 0.536 30 40 BCEB C=CCO[C@@H]1CCN(C(=O)Cc2ccn[nH]2)C1 97107783 UKQRXHABPCHVAB-LLVKDONJSA-N 235.287 0.756 30 40 BCEB CCC(=O)NS(=O)(=O)CC1(C#N)CCC1 225473148 KVDFTPRXVHTTKW-UHFFFAOYSA-N 230.289 0.536 30 40 BCEB CC[C@H](CC#N)NC(=O)c1cnc(NC)cn1 585141598 XUEBBLLDNBRVOU-MRVPVSSYSA-N 233.275 0.940 30 40 BCEB CC[C@]1(C)CC(C#N)(C#N)C(=O)NC1=O 5618653 XGERQCDJKQXLES-SECBINFHSA-N 205.217 0.483 30 40 BCEB CCOC(=O)/C(Cc1ccnnc1)=N/O 17355311 XRWKXCQPDREKFI-XYOKQWHBSA-N 209.205 0.412 30 40 BCEB N#Cc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 20154790 AWHVWOBPWUNUBZ-SECBINFHSA-N 230.223 0.996 30 40 BCEB in-vitro N#Cc1ccc(COC(=O)[C@@H]2CCC(=O)N2)cc1 3283797 LGPJFVYBDDHOJE-NSHDSACASA-N 244.250 0.880 30 40 BCEB C/C(=N\Nc1nc(=O)c(C)n[nH]1)c1ccncc1 7738193 LZCLWRIBZUXILY-VGOFMYFVSA-N 244.258 0.704 30 40 BCEB C=C(Cl)CN1CCN(CCO)CC1 49773816 AMWZUJQOIUXATD-UHFFFAOYSA-N 204.701 0.349 30 40 BCEB N=C(N)N/N=C/c1ccccc1C(=O)O 1693047 MBABGJMLUJPQED-LFYBBSHMSA-N 206.205 0.202 30 40 BCEB CCCCCC[C@]1(C=O)NC(=O)NC1=O 4429726 OOJQRWBFKKUZIU-SNVBAGLBSA-N 212.249 0.734 30 40 BCEB C=CC(=O)N(C(=O)C=C)[C@@H](CS)C(=O)O 6022201 FWPUEBCDYXMXHW-LURJTMIESA-N 229.257 0.097 30 40 BCEB C#CCNC(=O)CNC(=O)c1ccccc1 12976626 WEDSJXKFWQOVPU-UHFFFAOYSA-N 216.240 0.166 30 40 BCEB C=CCN1C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O 18024316 NITHXOHEXGCRMN-SPJNRGJMSA-N 205.213 0.111 30 40 BCEB CCN1CCN(c2ccc(C#N)nn2)CC1 31977345 CRNXHQJVYDTBHK-UHFFFAOYSA-N 217.276 0.490 30 40 BCEB C/C(O)=N/S(=O)(=O)c1ccc(CCN)cc1 66325574 YFYWAMYADSXMSG-UHFFFAOYSA-N 242.300 0.853 30 40 BCEB CNC(=O)[C@@H]1CN(CCCCC#N)CCO1 97082053 SXLWSRHOWLGEIX-JTQLQIEISA-N 225.292 0.127 30 40 BCEB CCNC(=O)[C@@H]1CCCN([C@@H](C)C#N)C1 97085878 JENRPFJCCUDVLB-VHSXEESVSA-N 209.293 0.747 30 40 BCEB O=CN1CCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1 257345322 PYODKOBMUISZRS-FUYHBFSISA-N 237.303 0.389 30 40 BCEB C=CCNC(=O)c1ccc(F)cc1-n1cnnn1 20745197 RXSKWSWSBZDHCZ-UHFFFAOYSA-N 247.233 0.717 30 40 BCEB Cc1ccccc1CO/N=C(\N)c1nonc1N 8559367 FRKXCXMMTWKKQM-UHFFFAOYSA-N 247.258 0.797 30 40 BCEB CS(=O)(=O)O[C@@H]1CC[C@@H]2CC[C@]1(C(=O)O)C2 104109095 UNYVDBIVNAVQOX-MRTMQBJTSA-N 248.300 0.996 30 40 BCEB CC1=C(C)C(=O)C(N2CCOCC2)=CC1=O 3166754 RHNBLPLXJVTVBI-UHFFFAOYSA-N 221.256 0.691 30 40 BCEB CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](O)CO 14813367 CNLCQYMRNGWEJB-OERKHBLVSA-N 240.299 0.572 30 40 BCEB biogenic CCN(CCC#N)S(=O)(=O)Cc1ccon1 97598686 JVGZZYXDCKAWKX-UHFFFAOYSA-N 243.288 0.740 30 40 BCEB C=CCNC(=S)N1CCC(C(=O)O)CC1 216930409 XJRBIYUGWPDKQL-UHFFFAOYSA-N 228.317 0.844 30 40 BCEB N#Cc1ccc(Sc2nncn2N)c(N)c1 70462326 DOYLFEBCSHFKBV-UHFFFAOYSA-N 232.272 0.597 30 40 BCEB N#CCCCC[N+]12CN3CN(CN(C3)C1)C2 19319558 BUOOIFLPVYSVSU-UHFFFAOYSA-N 222.316 0.189 30 40 BCEB in-vitro COc1ccc(N2C(=O)[C@@H](OC)[C@@H]2C=O)cc1 209947155 OAFHUGJUWXSSSC-QWRGUYRKSA-N 235.239 0.624 30 40 BCEB C=CCNC(=O)Cn1nc2c(cc1=O)CCCC2 96344363 SHBBVBWNVXJHIQ-UHFFFAOYSA-N 247.298 0.424 30 40 BCEB COc1cc(C#N)cc(CC(=O)O)c1O 225723651 JVKSBBLBUIYYFB-UHFFFAOYSA-N 207.185 0.900 30 40 BCEB C=CCC1(C/C=C\C)C(=O)NC(=O)NC1=O 16927114 JDPPIXRBPVYZLS-HYXAFXHYSA-N 222.244 0.881 30 40 BCEB O=c1c2ccccc2cnn1C[C@H]1CO1 22170315 MYBGXCJNDKKEGX-VIFPVBQESA-N 202.213 0.795 30 40 BCEB in-vitro NC(=O)COc1ccc(/C=N/n2cnnc2)cc1 581518 KWSWOUVNXJEPIQ-PJQLUOCWSA-N 245.242 0.024 30 40 BCEB CCC(C#N)(CC)C(=O)NCCC(=O)OC 44766137 XTSPNQQGSTYCHD-UHFFFAOYSA-N 226.276 0.996 30 40 BCEB N#Cc1ccc2nc(NC[C@H](O)CO)ccc2c1 97103097 KLSCAYMWGDDKSE-NSHDSACASA-N 243.266 0.872 30 40 BCEB C=CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 103446855 NITHXOHEXGCRMN-BGZDPUMWSA-N 205.213 0.111 30 40 BCEB CCOc1ccccc1/C=N\n1nnnc1N 310227 JRFPTQKMDKLRIK-GHXNOFRVSA-N 232.247 0.536 30 40 BCEB COc1ccc(/C=N/NC(N)=S)c(OC)n1 6484090 JRIINGDETBAIER-VZUCSPMQSA-N 240.288 0.266 30 40 BCEB COC(=O)[C@@H](CS)NC(=O)C(F)(F)F 39566057 VWGSQMAKRLENER-GSVOUGTGSA-N 231.195 0.136 30 40 BCEB CCOc1ccc(N/N=C(/C#N)C(N)=O)cc1 359223 SXRHRBQAXWZTFE-GDNBJRDFSA-N 232.243 0.862 30 40 BCEB Cc1nnc(N2CCN(C)CC2)c(C#N)c1C 24052493 CBAZYTBPSRTRRB-UHFFFAOYSA-N 231.303 0.717 30 40 BCEB Fc1ccc([C@@]2(CN3CNC=N3)CO2)c(F)c1 71624027 HTCCACVUNPJPAQ-LLVKDONJSA-N 239.225 0.996 30 40 BCEB CCCn1nccc1C(=O)NC[C@H]1CO1 95096795 WZZCMWGSKOSHFF-QMMMGPOBSA-N 209.249 0.422 30 40 BCEB N#Cc1cccc(OCCN2CCNC(=O)C2)c1 34674224 MZTIUTJQGPQZCN-UHFFFAOYSA-N 245.282 0.369 30 40 BCEB C#CC[C@@H](NC(=O)c1ccccc1CC)C(N)=O 97021928 XGZOWWUIASNGFW-GFCCVEGCSA-N 244.294 0.856 30 40 BCEB C#CCN(CC#C)C(=O)CCCn1cncn1 72304668 YWCDNAJCPDMUQY-UHFFFAOYSA-N 230.271 0.153 30 40 BCEB C=CCn1c(=O)[nH]c2c(Cl)ncnc21 256055086 ZBYTWBDMMDUJMV-UHFFFAOYSA-N 210.624 0.959 30 40 BCEB C#CCNC(=O)[C@H](C)N1CCOC(C)(C)C1 30971731 PAGIDVVKGMUGHN-JTQLQIEISA-N 224.304 0.235 30 40 BCEB CSCC[C@H](NCCC#N)C(=O)O 1733667 LHCHRAHJOLPBDV-ZETCQYMHSA-N 202.279 0.696 30 40 BCEB CN/C(S)=N/N=C1/C(=O)Nc2ccccc21 3593186 WURYJGBKYUPXGI-UHFFFAOYSA-N 234.284 0.848 30 40 BCEB C=CCO[C@H]1CO[C@H]2[C@H]1OC[C@H]2OCC=C 4792207 VPRMGOPLYBDBLB-BKUVIOGVSA-N 226.272 0.926 30 40 BCEB CN(C)C(=S)N/N=C/c1ccccn1 6371805 UEBZGRVRTRJIBF-YRNVUSSQSA-N 208.290 0.852 30 40 BCEB C=CCn1c(C)nnc1SCC(N)=O 6909821 SBNBWNKZUYLWHQ-UHFFFAOYSA-N 212.278 0.350 30 40 BCEB O=c1nc(N=C2NCCN2)sc2ccccc12 10339219 SJIKTEMFJYTKSD-UHFFFAOYSA-N 246.295 0.837 30 40 BCEB CN/C(N)=N/Cc1nc2ccccc2n1C 97000429 SJHRHMUWNUYAQD-UHFFFAOYSA-N 217.276 0.607 30 40 BCEB CC[C@@H](CC#N)NC(=O)[C@H]1CN(C)CCO1 97140577 JDPIKBJMFWFWQY-VHSXEESVSA-N 225.292 0.125 30 40 BCEB C[C@@H]1C(=O)C(C(=O)CC#N)=C(N)[C@@H](C)C1=O 100441604 YJDOQFGQCLRVPX-RITPCOANSA-N 220.228 0.106 30 40 BCEB in-vitro CC(=O)[C@H]1C(=O)c2ccccc2/C1=N/N 101786587 ZMOJDNBXYXGWMO-BLKPKJALSA-N 202.213 0.751 30 40 BCEB CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@]1(C#N)C=O 218007690 HAAGNKYXJUDNJQ-SRVKXCTJSA-N 249.291 0.906 30 40 BCEB N#Cc1cn(C2(C(=O)O)CCCC2)c(=O)nc1O 504439987 XBIQEYZUZJXDFY-UHFFFAOYSA-N 249.226 0.174 30 40 BCEB C=C[C@H](C)n1c(=O)c2c(ncn2C)n(C)c1=O 13216239 SRVSVOVATRJCSJ-ZETCQYMHSA-N 234.259 0.181 30 40 BCEB C/C(CCc1ccc2c(c1)OCO2)=N\N=C(N)N 33695701 DASIYDLJLNVABJ-OVCLIPMQSA-N 248.286 0.997 30 40 BCEB N#C[C@@H]1COCCN1C(=O)[C@H]1CCCOC1 78997565 XKQLRSQQDJXTFO-VHSXEESVSA-N 224.260 0.164 30 40 BCEB C=CCCC(=O)N[C@H]1C[C@@H](CO)[C@H](O)C1 85468520 AIIOPPHQAJZATC-LPEHRKFASA-N 213.277 0.201 30 40 BCEB N#C[C@@H]1COCCN1C(=O)[C@@H]1CCCS1 96449667 DTWGKYKANAMRRB-BDAKNGLRSA-N 226.301 0.633 30 40 BCEB CC(=O)N[C@@H](C)CC1=CC(=O)C(C)=CC1=O 104198433 GEQBCAUJFWFFDW-QMMMGPOBSA-N 221.256 0.926 30 40 BCEB CCOC(=O)[C@H](C#N)[C@@H]1CCS(=O)(=O)C1 3098893 URGBZEUFVCDDMN-HTQZYQBOSA-N 231.273 0.124 30 40 BCEB C[C@H](N)C(=O)NCc1cccc(C#N)c1 37748650 YYUXMWAXWYZSAM-QMMMGPOBSA-N 203.245 0.522 30 40 BCEB C=C1C[C@@H](S(=O)(=O)CC)C[C@H]1CO 96532597 QQJVESVPYIKITO-DTWKUNHWSA-N 204.291 0.748 30 40 BCEB N#Cc1ccc(-n2nnnc2S)cc1 20587771 PFJLUNZFJIPUGV-UHFFFAOYSA-N 203.230 0.823 30 40 BCEB N#Cc1cnc(N2CCC[C@@H]2CO)cn1 70581652 HAHXFUFKCVAVCK-SECBINFHSA-N 204.233 0.309 30 40 BCEB Cc1n[nH]c(=O)n1/N=C\c1ccncc1 17259192 YBGNBNCDVBLDMA-WDZFZDKYSA-N 203.205 0.157 30 40 BCEB N#CCn1c(=O)[nH]c(=O)c2ccccc21 22127024 NFCZVGIKBSNOTB-UHFFFAOYSA-N 201.185 0.213 30 40 BCEB O=C1CSC(=N/N=C\c2ccc[nH]2)N1 408980412 WLAKDXBCGLZVNP-WMZJFQQLSA-N 208.246 0.568 30 40 BCEB CC(=O)[C@@H]1[C@@H](C)CC(=O)N(C)[C@]1(C)C#N 3846713 IBPGIITUTAILGF-BKDNQFJXSA-N 208.261 0.972 30 40 BCEB biogenic CCS(=O)(=O)[C@H]1CC[C@](N)(C#N)C1 217944762 YCMAEQKQKRSRPD-JGVFFNPUSA-N 202.279 0.195 30 40 BCEB C=CCCN1C(=O)N[C@@](C)(COC)C1=O 96419525 IJNJTCAJQBWYKV-JTQLQIEISA-N 212.249 0.519 30 40 BCEB CC#CCN1CC[C@@]2(C1)NC(=O)N(C(C)C)C2=O 84670769 UJCRYTCGSXHCGP-ZDUSSCGKSA-N 249.314 0.414 30 40 BCEB C#CCNC(=O)C[C@@H](C)NC(=O)c1ccccc1 25253605 KQPDCLKSDNBDAY-LLVKDONJSA-N 244.294 0.944 30 40 BCEB N#CCSc1nnc2nc(O)cc(N)n12 18211405 UPTCPLAJBGGGDV-UHFFFAOYSA-N 222.233 0.028 30 40 BCEB C#CCNC(=O)[C@@H]1CC(=O)Nc2ccccc21 32874044 RDAJCMKFIAXMKD-SNVBAGLBSA-N 228.251 0.862 30 40 BCEB Cn1nnnc1/N=C(\O)c1ccc([N+](=O)[O-])cc1 514942 VYBJXKWAYKBHSK-UHFFFAOYSA-N 248.202 0.755 30 40 BCEB C=C(C)C(=O)O[C@H]1CCS(=O)(=O)C1 6761259 HNBIKMPYCJHYMY-ZETCQYMHSA-N 204.247 0.293 30 40 BCEB CN(Cc1cccc(C#N)c1)C(=O)CN 37807934 QXAUIQWWHDAWON-UHFFFAOYSA-N 203.245 0.475 30 40 BCEB N#Cc1cccc(S(N)(=O)=O)c1F 238626965 SGSYPXIPMUQQNO-UHFFFAOYSA-N 200.194 0.345 30 40 BCEB Oc1ccc(/C=N/n2cnnc2)c(O)c1O 685937826 UUVCFQFIAYERFN-KGVSQERTSA-N 220.188 0.277 30 40 BCEB CC[C@]12C(C)=C(O)C(=O)[C@@]1(C)OC(=O)[C@H]2O 1772592019 WOTOOYHBQRNZLX-FBIMIBRVSA-N 226.228 0.474 30 40 BCEB Cn1c(=O)[nH]c(-c2ccccc2)c(C#N)c1=O 38063 DIQUBHNQAPNQSW-UHFFFAOYSA-N 227.223 0.612 30 40 BCEB C#CCNC(=O)c1ccc(S(C)(=O)=O)cc1 21903253 HOFUVMUEHPSRTC-UHFFFAOYSA-N 237.280 0.453 30 40 BCEB N#Cc1cc(S(N)(=O)=O)ccc1Cl 34977918 HUDNLOHBEIVPBR-UHFFFAOYSA-N 216.649 0.859 30 40 BCEB in-vitro COc1nc(N=C(N)N)nc2c(C)cccc12 6816158 PRRAZTBIWPOGEY-UHFFFAOYSA-N 231.259 0.852 30 40 BCEB CNC(=O)[C@@H]1CCCN1c1cccc(C#N)n1 81618339 BYOXUJCPOJIIBR-JTQLQIEISA-N 230.271 0.668 30 40 BCEB N#CCN1CCCC[C@H]1C(=O)N1CCOCC1 66892810 JXATWQZQWGWBGV-NSHDSACASA-N 237.303 0.223 30 40 BCEB CCN1CCOC1=C1C(=O)CCCC1=O 13637230 VEMQZKXZHOZAMS-UHFFFAOYSA-N 209.245 0.872 30 40 BCEB N#Cc1nc(C#N)c(Br)nc1N 2551153 BYDVHWJSUXYOFF-UHFFFAOYSA-N 224.021 0.565 30 40 BCEB N#Cc1cccn2cc(CC(=O)O)nc12 90568168 KGZDYIUAJWVLIQ-UHFFFAOYSA-N 201.185 0.833 30 40 BCEB C=CCOCc1nnn2c1CN(C)CC2 96084262 DRGKLCWHISVKCB-UHFFFAOYSA-N 208.265 0.426 30 40 BCEB CN1CCN(c2cccc(C#N)n2)CC1 40448150 PYIMJPGDPNIVOP-UHFFFAOYSA-N 202.261 0.705 30 40 BCEB in-vitro CN(C(=O)C/C(N)=N/O)[C@@H]1CCSC1 37175651 MWSSGHGBDKEXHS-ZCFIWIBFSA-N 217.294 0.087 30 40 BCEB in-vitro N#CC(=O)C(=NNc1ccc(F)cc1)C(=O)C#N 1554503336 DVXMGZVQDQACJE-UHFFFAOYSA-N 244.185 0.779 30 40 BCEB C=CCNC(=O)C(=O)Nc1ccccn1 15950257 YUOCEXKGEXMEDC-UHFFFAOYSA-N 205.217 0.322 30 40 BCEB CC#CCn1nc(C2CCC2)n(C)c1=O 585650673 DTZOZQMHJYIUCG-UHFFFAOYSA-N 205.261 0.873 30 40 BCEB N=C(N)N/N=C\C(Cl)(Cl)Cl 8622347 AJJMWEUYKUTSRX-OQYWKCLKSA-N 203.460 0.825 30 40 BCEB CC(=O)/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O 14813431 QASOACWKTAXFSE-BJEXPOHKSA-N 242.315 0.795 30 40 BCEB endogenous,in-man C/N=C(\NCCOC)NCc1ccccc1 72271812 RFRUUXYSGKIOFI-UHFFFAOYSA-N 221.304 0.998 30 40 BCEB CCCC1CCN(C(=N)N=C(N)N)CC1 215552441 QOFDGOAIFRHJEX-UHFFFAOYSA-N 211.313 0.707 30 40 BCEB CCN/C(=N/C(C)C)NCc1cc[nH]n1 195530250 WVQSTKUNJMEPCD-UHFFFAOYSA-N 209.297 0.873 30 40 BCEB COC(=O)[C@@H]1C[C@H]1C(=O)N(CCC#N)C1CC1 96416931 CSZFUAMRTTXIPI-NXEZZACHSA-N 236.271 0.700 30 40 BCEB C=CCON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 5283129 WQQGUJNCHYVEPU-YNFQOJQRSA-N 219.240 0.911 30 40 BCEB Nn1cnnc1N/N=C/c1ccccc1F 15228194 XRCZIWRMTIMYLG-LFYBBSHMSA-N 220.211 0.577 30 40 BCEB O=C(NO)/C(CC(=O)c1ccc(O)cc1)=N/O 17142032 ZUJMYWJYNAEQIG-DHZHZOJOSA-N 238.199 0.301 30 40 BCEB CN/C(N)=N/CCc1ccc([N+](=O)[O-])cc1 52020229 MSUJNHOYXSHZHY-UHFFFAOYSA-N 222.248 0.671 30 40 BCEB CNC(=O)COC(=O)COc1ccc(C#N)cc1 3319258 JGAAWLOJFRTFDN-UHFFFAOYSA-N 248.238 0.226 30 40 BCEB N#Cc1cccc(NC(=O)N2C[C@H](O)[C@H](O)C2)c1 72309219 YKNSIOVEQRSXHV-PHIMTYICSA-N 247.254 0.128 30 40 BCEB C#CCN1C(=O)N[C@](CC)(C(C)C)C1=O 97379456 QYWCPPALWAKZSV-LLVKDONJSA-N 208.261 0.976 30 40 BCEB C=C(C)CN1CCC(NC(=O)COC)CC1 61045205 VWWLUEQYBWELIJ-UHFFFAOYSA-N 226.320 0.790 30 40 BCEB C=CCNC(=O)c1nc(-c2cnccn2)no1 42381622 HPHYGZLSPCUOHJ-UHFFFAOYSA-N 231.215 0.442 30 40 BCEB CS(=O)(=O)C1(/C(N)=N/O)CCCCC1 96524310 QPFNJNMRYIYYJI-UHFFFAOYSA-N 220.294 0.480 30 40 BCEB CCCS(=O)(=O)N(C)[C@]1(C#N)CCOC1 97095812 YVIQFLOQAYBJEZ-VIFPVBQESA-N 232.305 0.341 30 40 BCEB CC1=NNC(=O)/C1=N\Nc1cccc([N+](=O)[O-])c1 12575481 MHHGNWCPGKWLJB-UHFFFAOYSA-N 247.214 0.868 30 40 BCEB CC1=NNC(=O)/C1=N\Nc1ccccc1[N+](=O)[O-] 12575451 AOOYRKYMBJGRQC-UHFFFAOYSA-N 247.214 0.868 30 40 BCEB C=CCC1(/C(C)=C/C)C(=O)NC(=O)NC1=O 1714768 WPIQHWSPEILYJT-FNORWQNLSA-N 222.244 0.881 30 40 BCEB CN(C)C[C@@H](O)CNC(=O)c1ccc(C#N)cc1 72257457 MZFBDCXHJGBZIP-LBPRGKRZSA-N 247.298 0.211 30 40 BCEB CC(C)(C)C(=O)[C@@H]1[C@@]2(C#N)C(N)=NC(=O)[C@]12C#N 100246685 CEAUOTALZQQKAH-LNCSFIOASA-N 244.254 0.149 30 40 BCEB Cc1cc(C(=O)N(CC#N)CC#N)no1 58148509 LLITYRJFCFWCLK-UHFFFAOYSA-N 204.189 0.472 30 40 BCEB C=CCNC(=O)[C@@H](C)N1CCC([C@@H](C)O)CC1 71897319 AWNFZMJWEUKETE-GHMZBOCLSA-N 240.347 0.770 30 40 BCEB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(N)C#N 218009062 QIXZYZVEAOQAHO-AXFHLTTASA-N 236.296 0.418 30 40 BCEB CS(=O)(=O)O[C@H]1C[C@H]2C=C[C@H]3CC(=O)[C@H]1[C@H]23 45070824 OSQASHAYZUHYMJ-BNQWIEQOSA-N 242.296 0.742 30 40 BCEB NC(=S)N/N=C/c1cccc(C(=O)O)c1O 68432 NFUMJPZOQVNXEI-NYYWCZLTSA-N 239.256 0.258 30 40 BCEB CN1CCN([C@@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)CC1 100971153 WLTYDLCRBUYWEQ-RIWKKABJSA-N 223.320 0.863 30 40 BCEB O=C1CS/C(=C/C(=O)c2ccncc2)N1 20281367 LULWZDNJZMUUQD-BJMVGYQFSA-N 220.253 0.969 30 40 BCEB C=CCOC[C@H]1CN(C)Cc2nnn(C)c21 96198551 ZYIQHXDZLHLNEE-SECBINFHSA-N 222.292 0.547 30 40 BCEB COc1ccc(C(=O)NC[C@H]2CO2)cc1OC 95096927 TZLLNQVCBFGDFB-VIFPVBQESA-N 237.255 0.832 30 40 BCEB C=CCNC(=S)Nc1n[nH]c(SC)n1 16248689 VFVWXHRGXHGCLH-UHFFFAOYSA-N 229.334 0.999 30 40 BCEB O=[N+]([O-])c1cccc(/C=N/n2cnnc2)c1O 38175417 GLFABWHYADZKJE-UUILKARUSA-N 233.187 0.774 30 40 BCEB CCN(c1ccc(N)cc1C#N)S(C)(=O)=O 223701867 ZKNMDBPGLXVQBL-UHFFFAOYSA-N 239.300 0.926 30 40 BCEB C#Cc1ccc([C@H]2C[C@]2(N)C(=O)O)cc1 242718242 XHBZDIYAABPEJB-ZYHUDNBSSA-N 201.225 0.937 30 40 BCEB CCC[C@H](C#N)NC(=O)c1cnn(C)c1 40352259 WGNDVAXJLILEDJ-SECBINFHSA-N 206.249 0.842 30 40 BCEB N#C[C@H]1COCCN1C(=O)[C@H]1CCCS1 96449664 DTWGKYKANAMRRB-DTWKUNHWSA-N 226.301 0.633 30 40 BCEB C=CCNC(=S)N/N=C/c1cn(C)nc1C 2221600 JIHRHOZDLKKWSO-WUXMJOGZSA-N 237.332 0.713 30 40 BCEB COc1cc(OC)cc(C(=O)NCC#N)c1 2796171 XWIDYPRPZPVDHQ-UHFFFAOYSA-N 220.228 0.957 30 40 BCEB Cc1c(C#N)c(N)nc(SCC(N)=O)c1C#N 19867723 IOQDGCJNZKGCTN-UHFFFAOYSA-N 247.283 0.293 30 40 BCEB C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)O 22173391 BWBWBMLSBAHWCF-SSDOTTSWSA-N 218.212 0.761 30 40 BCEB C=CCOCc1nn(C)c2c1CCNC2 96259911 HGGUHFDUWARIDI-UHFFFAOYSA-N 207.277 0.768 30 40 BCEB CCOC(=O)c1c[nH]c2c(C#N)cnn2c1=O 100484228 FYYQLVTXJHXWKE-UHFFFAOYSA-N 232.199 0.071 30 40 BCEB O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1 253533390 NXFQHRVNIOXGAQ-UHFFFAOYSA-N 238.159 0.074 30 40 BCEB investigational C=C(Cl)Cn1cnnc1S(C)(=O)=O 65554117 FUSORUGVNVFADQ-UHFFFAOYSA-N 221.669 0.434 30 40 BCEB NC(N)=N/N=C/c1ccnc2ccccc12 6576313 JNKWYJCBUQSJBN-VIZOYTHASA-N 213.244 0.842 30 40 BCEB O=C(O)C(=O)/C=C(\O)c1cccc(O)c1 6732169 BKMYVWDEXQTAGB-YVMONPNESA-N 208.169 0.945 30 40 BCEB C=CCN[C@@H](CC(=O)Nc1cccnc1)C(=O)O 5258848 BWJDKSOYBJVIKS-JTQLQIEISA-N 249.270 0.639 30 40 BCEB N#CCS(=O)(=O)c1ccc(C(=O)O)cc1 19518506 IVXJYJZFHMSMGZ-UHFFFAOYSA-N 225.225 0.682 30 40 BCEB in-vitro COC(=O)c1ccc(CN=C(N)N)nc1C1CC1 97052778 HIUQEZFSEAEGHN-UHFFFAOYSA-N 248.286 0.519 30 40 BCEB CCOC(=O)/C(=C\NCCC(=O)O)C(C)=O 24981317 MJAUYXSZUTUIFI-VURMDHGXSA-N 229.232 0.087 30 40 BCEB NC(N)=N/C(N)=N\CCCc1ccccc1 6579269 ISYRYDAMWAVQPJ-UHFFFAOYSA-N 219.292 0.207 30 40 BCEB C1CN(c2nsnc2OC[C@H]2CO2)CCO1 34279437 ZGZYFNICRHUUGD-SSDOTTSWSA-N 243.288 0.152 30 40 BCEB in-vitro C=CCN1C[C@@H]2CN(CC3CC3)C[C@@H]2C1=O 96244997 YETWJEZYXSQDBT-RYUDHWBXSA-N 220.316 0.973 30 40 BCEB N#C[C@]1(CO)C[C@H]2[C@@H](C1)[C@@H]1CS(=O)(=O)C[C@H]21 242495732 GOKWKNKLYYXJHT-REGJCICNSA-N 241.312 0.189 30 40 BCEB Cc1cc(C(=O)NCC#N)c2c(C)nn(C)c2n1 58264534 DRAIVHMQIWOKJQ-UHFFFAOYSA-N 243.270 0.839 30 40 BCEB C#CCNC(=O)c1ccc(CNC(C)=O)cc1 32736293 AUUAOXDVIBUEPT-UHFFFAOYSA-N 230.267 0.686 30 40 BCEB CCCCCC[C@@]1(C=O)NC(=O)NC1=O 1602414 OOJQRWBFKKUZIU-JTQLQIEISA-N 212.249 0.734 30 40 BCEB C=C(NC(=O)COC)C1=CC(=O)CCC1 26897214 XNAHLPGNXBTCTM-UHFFFAOYSA-N 209.245 0.942 30 40 BCEB CC(CO)(CO)/N=C\c1cccc([N+](=O)[O-])c1 104076855 HWHNAZDEOXOJOF-SDQBBNPISA-N 238.243 0.757 30 40 BCEB CC(C)(O)[C@@](C)(O)C#C[C@](C)(O)C(C)(C)O 1596812 BJEXWJSWDHTAHH-RYUDHWBXSA-N 230.304 0.034 30 40 BCEB Cc1cn2c(C(=O)ON(C)C)cccc2[n+]1C 387445 PISBMFYNJRDSJH-UHFFFAOYSA-N 234.279 0.706 30 40 BCEB C=CC/N=C(\N)NCCN1CCCC[C@H]1C 58405078 XNOALOBWTHGATF-LLVKDONJSA-N 224.352 0.951 30 40 BCEB C=CCCn1ccnc1S(C)(=O)=O 75092327 CNGSCWXNZJVYBK-UHFFFAOYSA-N 200.263 0.863 30 40 BCEB CC1(C)OB(c2ccnc(NC=O)c2)OC1(C)C 198023542 FQTSJQSHGVNACJ-UHFFFAOYSA-N 248.091 0.949 30 40 BCEB Cc1occc1C(=O)[C@H](C#N)S(C)(=O)=O 88300622 IFTORICSFBVNMX-QMMMGPOBSA-N 227.241 0.708 30 40 BCEB C#CCn1ccn(-c2cccc(C)c2)c(=O)c1=O 1888914132 PBXBTUWBINWTFM-UHFFFAOYSA-N 240.262 0.941 30 40 BCEB C=CCNC(=O)N[C@@H](CCSC)C(=O)O 2425301 AKCFHTHGDUJWFT-ZETCQYMHSA-N 232.305 0.678 30 40 BCEB CC/C(C)=N\NC1=NC(=O)[C@@H](CC(=O)O)S1 17242130 DFIQZUIFUUDGGC-XDELZERXSA-N 243.288 0.835 30 40 BCEB O=C1N=C2NC=NN2/C1=N\Nc1ccccc1 104240274 DCLAFUUCTPBTFK-NVNXTCNLSA-N 228.215 0.157 30 40 BCEB NNC(=S)N/N=C\c1ccccc1O 56635800 LRSQWVZCUZSCNC-YHYXMXQVSA-N 210.262 0.064 30 40 BCEB Cc1cccc2c1OCC/C2=N\NC(=N)N 19851037 BALGOXAVJUEQJX-NTEUORMPSA-N 218.260 0.965 30 40 BCEB Cc1nnnn1CC(=O)N[C@](C)(C#N)C(C)C 95965708 SYHLKTAGXQCMHC-SNVBAGLBSA-N 236.279 0.036 30 40 BCEB COc1ncccc1C(=O)N1CC[C@H]2O[C@H]2C1 242543380 JZEZBOGYNKFNEP-ZJUUUORDSA-N 234.255 0.704 30 40 BCEB COC(=O)/C=C/CCOS(C)(=O)=O 1559917 LTJTYWPDRQOIEI-HWKANZROSA-N 208.235 0.082 30 40 BCEB N#C[C@@]1(CO)COCCN1Cc1ccccc1 247710081 IMTYGAZQGQFWIH-CYBMUJFWSA-N 232.283 0.773 30 40 BCEB C#CCNC(=O)[C@H]1CC(=O)Nc2ccccc21 32874045 RDAJCMKFIAXMKD-JTQLQIEISA-N 228.251 0.862 30 40 BCEB CC(C)(C)C(=O)[C@@H]1[C@]2(C#N)C(=O)N=C(N)[C@@]12C#N 105685605 CEAUOTALZQQKAH-ZYDDLXRUSA-N 244.254 0.149 30 40 BCEB C=CC/N=C(/N)NC[C@@H]1COc2ccccc2O1 58162940 SUJGAPTXRFKMCX-SNVBAGLBSA-N 247.298 0.917 30 40 BCEB Oc1cccc(/C=N/n2cnnc2)c1O 3232395 DRVFYPMAWLYVKR-UUILKARUSA-N 204.189 0.572 30 40 BCEB COCCN1CCN(CCCC#N)C[C@@H]1C 69817690 OGHLXYHNUYTECV-LBPRGKRZSA-N 225.336 0.943 30 40 BCEB C=CCN(CC=C)S(=O)(=O)c1nc[nH]n1 18189443 GYEIEJZMOVUCTH-UHFFFAOYSA-N 228.277 0.167 30 40 BCEB O=C(O)C#Cc1cccc(C#CC(=O)O)c1 3844946 XVVZNUZEEZZOIF-UHFFFAOYSA-N 214.176 0.559 30 40 BCEB biogenic CCOC(=O)c1cc(C)nn(CC#N)c1=O 225961863 HOQZPIYQRXFZHX-UHFFFAOYSA-N 221.216 0.252 30 40 BCEB CC1(C)OB(C2=CC(=O)NC2)OC1(C)C 206098636 YHTMGZKZSAFZIL-UHFFFAOYSA-N 209.054 0.674 30 40 BCEB CCOC(Cn1ncc(C#N)c1N)OCC 1587344 UDYIMDLENVIMQC-UHFFFAOYSA-N 224.264 0.736 30 40 BCEB COCNC(=S)N/N=C/c1ccccn1 6385261 MCRSRTHOEXOKKU-WUXMJOGZSA-N 224.289 0.484 30 40 BCEB CC1(C)[C@@]2(C#N)C(N)=NC3(OCCO3)[C@]12C#N 100068104 KFZOAGASAIYUTQ-NXEZZACHSA-N 232.243 0.118 30 40 BCEB CC(CO)(CO)/N=C\c1ccccc1O 104065380 CHBRCMBNFDMGKE-SDQBBNPISA-N 209.245 0.554 30 40 BCEB O=C1N=CC(Br)=C[C@H]1[N+](=O)[O-] 170621758 PYNQLEYNLJNLMB-SCSAIBSYSA-N 218.994 0.522 30 40 BCEB N=C(N)N/N=C/c1cc([N+](=O)[O-])ccc1O 1909227 CDJNPLQGLNAZGX-NYYWCZLTSA-N 223.192 0.117 30 40 BCEB C[C@H](C=O)N1C(=O)c2ccccc2C1=O 6036073 HAFHCXUQAOHMMF-SSDOTTSWSA-N 203.197 0.870 30 40 BCEB N#Cc1ccc(NC(=O)Cn2cnnn2)cc1 6841032 CZGKVCABEGQWCQ-UHFFFAOYSA-N 228.215 0.183 30 40 BCEB C[C@H]1C[C@@H]2OC(=N)[C@]1(C#N)C2(C#N)C#N 101040216 LVPLGJCWQLAVSY-MHYGZLNHSA-N 200.201 0.946 30 40 BCEB Cc1ccc(O)c(/C=N/NC(N)=S)c1 107920514 LGNWRFMSCZENNJ-VZUCSPMQSA-N 209.274 0.868 30 40 BCEB CC1(C)OB(c2cnc(CC#N)nc2)OC1(C)C 306764438 KQTOHZRTLWXZLB-UHFFFAOYSA-N 245.091 0.842 30 40 BCEB N#Cc1nn(-c2ccccc2)c(=O)c(C#N)c1N 4565902 OSAXMPSQEWEPHW-UHFFFAOYSA-N 237.222 0.558 30 40 BCEB N#CCSc1nnc(N2CCOCC2)s1 49048839 LTEVONWOKPOVPB-UHFFFAOYSA-N 242.329 0.990 30 40 BCEB COC1[C@H](OC)CC(C=O)C[C@H]1OC 3847326 JUCQUBJWAUMSHO-DSAQSWLYSA-N 202.250 0.640 30 40 BCEB biogenic COc1c(N)cc(C#N)n1Cc1nccn1C 225873061 PGWXVVQOVBXVPT-UHFFFAOYSA-N 231.259 0.732 30 40 BCEB COCCN/C(N)=N/Cc1ccccc1F 195529764 QILJZKMIQRTYMJ-UHFFFAOYSA-N 225.267 0.876 30 40 BCEB C=CCNC(=O)c1cn(CC2CCC2)nn1 1850172217 IBJODKFLGDUHSF-UHFFFAOYSA-N 220.276 0.994 30 40 BCEB Nc1nnnn1/N=C/c1ccccc1Cl 326257 IRTFLMQRDRLCRV-VZUCSPMQSA-N 222.639 0.791 30 40 BCEB CC(=O)[C@@H]1[C@@H](C)CC(=O)N(C)[C@@]1(C)C#N 3846711 IBPGIITUTAILGF-SWPVVBRQSA-N 208.261 0.972 30 40 BCEB biogenic N#Cc1ccc(N2CC[C@H](CO)C2)nc1 51886549 CIXMRACAQUQMAZ-JTQLQIEISA-N 203.245 0.772 30 40 BCEB CC[C@H]1CN(CC#N)CCN1C[C@@H](C)O 72279729 SAKWPOCKIUDFQJ-MNOVXSKESA-N 211.309 0.287 30 40 BCEB C=C1C[C@H](S(C)(=O)=O)C[C@H]1C(=O)O 96532559 NWAKWTWWBVHCQH-NKWVEPMBSA-N 204.247 0.450 30 40 BCEB CC(C)(O)C(C)(C)OB(O)c1cccnc1C#N 169994822 VTWLEKSKEZGRJY-UHFFFAOYSA-N 248.091 0.207 30 40 BCEB Cc1[nH]c(=O)c(C#N)c(C)c1CC(=O)O 212466757 PAZFDXUFCCHUBI-UHFFFAOYSA-N 206.201 0.491 30 40 BCEB N#Cc1cccc(C(=O)NCCn2nccn2)c1 238970244 ZIOALAWQNYMDBX-UHFFFAOYSA-N 241.254 0.580 30 40 BCEB N#CCOc1ccccc1/C=N/NC(N)=S 6222253 PPFTWJRLQMBRGK-NTUHNPAUSA-N 234.284 0.756 30 40 BCEB CCOC(=O)C1=C(OCC)OCC1=O 401409 PGMYNVMHWVMOPP-UHFFFAOYSA-N 200.190 0.397 30 40 BCEB COC(=O)[C@@H]1C(=O)C=C(N)C[C@@H]1c1ccco1 40162997 HZAFOFAALWDUCC-KCJUWKMLSA-N 235.239 0.968 30 40 BCEB C=CC[N+]12CN3C[C@@](C)(C1)C(=O)[C@@](C)(C3)C2 100668978 RKBLSHGWYZHTDV-STQMWFEESA-N 221.324 0.871 30 40 BCEB CO[C@@H]1O[C@H](C)[C@@H]2O[C@H]2[C@@H]1OC(C)=O 104137172 KELKFYUIXOPKAW-GDUBFJJUSA-N 202.206 0.077 30 40 BCEB C/N=C(/NC)NCCNC(=O)c1cccs1 58307520 MTQFIGLCIOYCRR-UHFFFAOYSA-N 240.332 0.273 30 40 BCEB CO[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1C=O 218281554 PKIHKKOPMMXNOI-NXEZZACHSA-N 223.203 0.755 30 40 BCEB CNC(=O)ON=C(C)[C@H](C)[S@](C)=O 299888638 RCTCYOQIGNPQJH-IYQDAUBNSA-N 206.267 0.485 30 40 BCEB FC(F)(F)COCCOC[C@H]1CO1 1083807023 ROQRWRSIRPOXAG-LURJTMIESA-N 200.156 0.981 30 40 BCEB N#CCNC(=O)c1cccc(C(=O)NCC#N)c1 2741822 BJHCVLWQLJMSDJ-UHFFFAOYSA-N 242.238 0.193 30 40 BCEB O=C(O)/C(Cc1n[nH]nc1-c1ccccc1)=N/O 16921367 FDTSMSLETVPFQT-NTEUORMPSA-N 246.226 0.929 30 40 BCEB C=CCN1C[C@H](C(=O)CC(=O)OC)CC1=O 48622945 SWSSJIMWRYSQMF-MRVPVSSYSA-N 225.244 0.153 30 40 BCEB C[C@H](O)CN1CCN([C@H](C)CC#N)C[C@H]1C 106906608 NSDFZCDNIWSBSF-UTUOFQBUSA-N 225.336 0.675 30 40 BCEB C#CCOCCOCCOCCOCCS 205372172 QFVYBCQBSOIWFU-UHFFFAOYSA-N 248.344 0.616 30 40 BCEB C=C(C)[C@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O 3872989 VLSMHEGGTFMBBZ-ZXFLCMHBSA-N 213.233 0.326 30 40 BCEB biogenic,world CN(C)C=C(C=[N+](C)C)c1[nH]ncc1[N+](=O)[O-] 12413882 OXVJPKAOZHUZST-UHFFFAOYSA-N 238.271 0.563 30 40 BCEB C(=N/C12CN3CN(CN(C3)C1)C2)\c1ccncc1 19324057 TYFRSHFBXPCAAP-PJQLUOCWSA-N 243.314 0.059 30 40 BCEB N#Cc1cccc(Cn2cc(CCN)nn2)c1 36719737 OKSOPBMLGFWJNH-UHFFFAOYSA-N 227.271 0.699 30 40 BCEB C=C1C[C@@H](S(C)(=O)=O)C[C@@H]1C(=O)O 96532557 NWAKWTWWBVHCQH-RQJHMYQMSA-N 204.247 0.450 30 40 BCEB COc1ccccc1/C=N/Nc1nnn[nH]1 4321539 ROJUZGLCJJZQBO-UXBLZVDNSA-N 218.220 0.654 30 40 BCEB COC(=O)[C@]1(C)OS(=O)(=O)c2ccccc21 1573776 QMFREQKSBRDOOS-SNVBAGLBSA-N 242.252 0.794 30 40 BCEB O=c1[nH]c2ncccc2c(O)c1/C=N/CCO 6622595 WLBWXPPFMOBELG-WUXMJOGZSA-N 233.227 0.040 30 40 BCEB Cc1ccsc1/C=N/N/C(N)=N\[N+](=O)[O-] 107972545 KNZXBNJPHCADKW-RUDMXATFSA-N 227.249 0.486 30 40 BCEB O/N=C1\[C@@H](NN2CCOCC2)[C@@H]2CC[C@@H]1C2 100988720 FXBVCUHEJLDHIK-ODASOJCASA-N 225.292 0.452 30 40 BCEB CCn1c(C#N)cc(N)c1N1CCN(C)CC1 225868937 KSWQZVNIUSYZBO-UHFFFAOYSA-N 233.319 0.714 30 40 BCEB C=C(C)CN1CCO[C@H](Cn2cncn2)C1 69878301 MNBCCWIXFPXOLU-NSHDSACASA-N 222.292 0.555 30 40 BCEB COCC/N=C(/N)NC[C@@H](C)CN1CCCC1 66245604 PQWUSBSPVVSAJN-LLVKDONJSA-N 242.367 0.269 30 40 BCEB CCCc1cc(=O)n2ncc(C#N)c2[nH]1 101208413 IMAKXESOJBNGJR-UHFFFAOYSA-N 202.217 0.847 30 40 BCEB CC[C@@H](C)/N=C(/N)NCCCN(C)C 58185116 JURYFBAAXQDZPP-SECBINFHSA-N 200.330 0.641 30 40 BCEB C=CCN1CCO[C@@H](Cn2cncn2)C1 69876368 CORSAGXPAFOZBR-SNVBAGLBSA-N 208.265 0.165 30 40 BCEB CCN(CC/N=C(\N)N[C@@H](C)COC)C(C)C 72272566 GHUHVJHQWMARHI-NSHDSACASA-N 244.383 0.656 30 40 BCEB C#CCNC(=O)N(C)[C@H](C)[C@H](C)S(C)(=O)=O 79098338 PTCPTWVMMRJEJT-BDAKNGLRSA-N 246.332 0.083 30 40 BCEB CC(=O)Nc1ccc(C/C(N)=N\O)cc1 34217070 ZBKBZETYSAPWFY-UHFFFAOYSA-N 207.233 0.934 30 40 BCEB Cc1nn(C/C(N)=N/O)c(C)c1[N+](=O)[O-] 36612459 QKRUZYYYDZTVJM-UHFFFAOYSA-N 213.197 0.155 30 40 BCEB C#CCNC(=O)CN1C[C@@H](C)C[C@H](C)C1 40466048 PHNMOGVWAIKIFQ-QWRGUYRKSA-N 208.305 0.714 30 40 BCEB C#CCNC(=S)NC(=O)c1cccs1 2380968 DJTIYHULHVHSIX-UHFFFAOYSA-N 224.310 0.986 30 40 BCEB C/C(=N\Nc1nc(=O)c(C)n[nH]1)c1cccnc1 7738320 FBXGCKWDPJCTLQ-VGOFMYFVSA-N 244.258 0.704 30 40 BCEB C=CCN1CCN(C[C@@H](C)O)[C@H](CC)C1 72279749 YXXZHLQBSBEOQK-VXGBXAGGSA-N 212.337 0.949 30 40 BCEB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(N)C#N 252516154 QIXZYZVEAOQAHO-HBNTYKKESA-N 236.296 0.418 30 40 BCEB CC/N=C(/N)N1CCN(c2ccccn2)CC1 52036635 WMJHCAOHFHWLJG-UHFFFAOYSA-N 233.319 0.538 30 40 BCEB CCNC(=NCCCn1ccnn1)NCC 195559261 PHSYBOXLSVMAMY-UHFFFAOYSA-N 224.312 0.243 30 40 BCEB CC1(C)OC[C@@H](COS(C)(=O)=O)O1 2569295 YGNUPHMVMXPKGU-LURJTMIESA-N 210.251 0.114 30 40 BCEB in-vitro COc1ccc(C(=O)ON2C(=O)CCC2=O)cc1 97588 KKOKMSBDDPQUQS-UHFFFAOYSA-N 249.222 0.916 30 40 BCEB biogenic N#C[C@H]1C(=O)NC(=S)N[C@@H]1c1ccccc1 6618326 OQZXKNZMZLJHFL-RKDXNWHRSA-N 231.280 0.872 30 40 BCEB C=CCNC(=O)NCCS(=O)(=O)C(C)(C)C 71904751 RGBLWNZNAKSPCT-UHFFFAOYSA-N 248.348 0.685 30 40 BCEB C=CCN1C(=O)/C(=C\c2ccc[nH]2)C(=O)N=C1O 36537666 CZRDKHWFWXVMEW-CLFYSBASSA-N 245.238 0.867 30 40 BCEB C[C@@H]1CC(=O)C2=C(C1)NC(=O)C[C@H]2C(=O)O 20134429 YXNVWWAFQBJWRC-NTSWFWBYSA-N 223.228 0.460 30 40 BCEB CN1C/C(=N\O)c2sccc2S1(=O)=O 20220055 PJVSHEYUKKVEEC-VMPITWQZSA-N 232.286 0.561 30 40 BCEB C#CCOc1ccc(C(=O)N2CC[C@H](O)C2)cc1 85381363 NONIEOAFEWJNGZ-LBPRGKRZSA-N 245.278 0.905 30 40 BCEB CC/N=C(\N)N1CCC(OCCCOC)CC1 95975397 AZDUTICSCZAWDZ-UHFFFAOYSA-N 243.351 0.839 30 40 BCEB C=CCN(C)C(=O)N[C@@H](C)[C@H]1CN(C)CCO1 195570699 HEAPRBFICXDFGQ-WDEREUQCSA-N 241.335 0.533 30 40 BCEB C=CCNC(=O)C(=O)Nc1ccc(OC)cc1 3071393 UUCMYZKHTZDTID-UHFFFAOYSA-N 234.255 0.936 30 40 BCEB N#CCN[C@@H]1CC(=O)N(c2ccccc2)C1=O 4853392 HLTRDHFTOQWSQK-SNVBAGLBSA-N 229.239 0.432 30 40 BCEB C/C(CC(=O)N1CCCCC1)=N\NC(N)=S 4963556 AFSFITCJCUPJQH-XYOKQWHBSA-N 242.348 0.598 30 40 BCEB C=CCOC(=O)N(C)[C@H]1CCS(=O)(=O)C1 5674945 COOFMVQFVUDIIA-QMMMGPOBSA-N 233.289 0.428 30 40 BCEB N#Cc1nncn1CC(=O)Nc1ccc(F)cc1 53224953 IWHWENSOIKZSOW-UHFFFAOYSA-N 245.217 0.928 30 40 BCEB NC(=S)N/N=C1/[C@@H]2[C@H]3[C@H]4C[C@H]5[C@@H](C[C@@H]2[C@@H]53)[C@@H]14 104202490 IBIPIUQQTDLIHO-ZMNUKSFNSA-N 233.340 0.953 30 40 BCEB N#Cc1nccnc1O[C@H]1CCCNC1 54378965 ZXQPUTLHXJSNIP-QMMMGPOBSA-N 204.233 0.479 30 40 BCEB N#Cc1nccnc1N1CC[C@H](CO)C1 54378865 QYDITNYRHHPNAC-QMMMGPOBSA-N 204.233 0.167 30 40 BCEB C[C@]1(c2cccc(C#N)c2)NC(=O)NC1=O 47844093 WUIGRSIAJLDKLZ-LLVKDONJSA-N 215.212 0.613 30 40 BCEB in-vitro C#CCSc1nnc2nc(O)cc(N)n12 8834362 UAXOIYXDVMODJY-UHFFFAOYSA-N 221.245 0.137 30 40 BCEB CCS(=O)(=O)[C@H]1CC[C@@](C#N)(CO)C1 217944058 XRBCCDPJXZQIMW-DTWKUNHWSA-N 217.290 0.476 30 40 BCEB CCS(=O)(=O)[C@@H]1CC[C@@](C#N)(CO)C1 217943973 XRBCCDPJXZQIMW-RKDXNWHRSA-N 217.290 0.476 30 40 BCEB COC[C@@]1(C#N)CC[C@@H](S(C)(=O)=O)C1 217934832 LODQMXIHNVYXAQ-BDAKNGLRSA-N 217.290 0.740 30 40 BCEB CC(=O)[C@@H]1C(=O)c2ccccc2/C1=N/N 101786599 ZMOJDNBXYXGWMO-FWSONLODSA-N 202.213 0.751 30 40 BCEB N#C[C@H]1CN(Cc2ccccc2)C(=O)C1=O 4127669 DMHPNNXXUGTDAL-JTQLQIEISA-N 214.224 0.738 30 40 BCEB C=CCN1C(=S)S[C@H]2CS(=O)(=O)C[C@@H]21 2213887 LXJHAHPUOZDVSH-BQBZGAKWSA-N 249.382 0.672 30 40 BCEB COCCNC(=O)c1ccc(C#N)cc1 15272655 VGGQVJPLUNHQMA-UHFFFAOYSA-N 204.229 0.934 30 40 BCEB COc1cccc(NC(=O)/C(N)=N/O)c1 5880460 MPMSYEVMLBTWKU-UHFFFAOYSA-N 209.205 0.380 30 40 BCEB COC(=O)C[N+]1(C)[C@H]2CC[C@@H]1CC(O)C2 17003614 KRDYSBSURXYWKN-GJYTXDDASA-N 214.285 0.292 30 40 BCEB C#CCn1ccn(-c2cccc(F)c2)c(=O)c1=O 2069385953 JORMBUMERQKAFE-UHFFFAOYSA-N 244.225 0.772 30 40 BCEB CC1(C)CN(C(=O)CSCC#N)CCO1 40516419 YINPPVDVLWAOMB-UHFFFAOYSA-N 228.317 0.881 30 40 BCEB C#CCNC(=O)c1ccc(C(=O)NCC#C)cc1 22690929 PJLRKWIEAGITEF-UHFFFAOYSA-N 240.262 0.413 30 40 BCEB C[C@H](CC#N)NC(=O)CNC(=O)c1ccccc1 58424148 CRYOARDJGTWXEJ-SNVBAGLBSA-N 245.282 0.835 30 40 BCEB N=C(N)N/N=C1\CCOc2c1cccc2[N+](=O)[O-] 19851042 BRIBJEJLGGFGPM-NTUHNPAUSA-N 249.230 0.564 30 40 BCEB COc1cc(C[C@](C)(C#N)NN)ccc1O 22060246 HUVIKIJSYLNFHM-LLVKDONJSA-N 221.260 0.689 30 40 BCEB in-vitro CCN1CCN(c2ncc(C#N)cn2)CC1 96511736 BXWHMJRRZFIRBS-UHFFFAOYSA-N 217.276 0.490 30 40 BCEB C/N=C(\NC)NCc1cccc(OC)c1 57887237 XRUQKVQRXLTMSW-UHFFFAOYSA-N 207.277 0.990 30 40 BCEB N=C1OCCN1/N=C\c1ccc([N+](=O)[O-])o1 4410180 JDGUEERJNDLTTL-KNWKFYKVSA-N 224.176 0.789 30 40 BCEB CON(C)c1nc(N)c(C#N)c(C#N)c1C#N 31853675 WXKUOSCGHLKUGU-UHFFFAOYSA-N 228.215 0.276 30 40 BCEB COc1ccc(/C=N/NC(N)=S)c(OC)c1 131136 BIZWTLKDXJXSEV-WUXMJOGZSA-N 239.300 0.871 30 40 BCEB C#CCNC(=O)c1ccc(N)c([N+](=O)[O-])c1 17797507 JIKSRNHBELRRLP-UHFFFAOYSA-N 219.200 0.540 30 40 BCEB COC1CCC([C@H]2NCC(=O)N2O)CC1 1707072 NOFBGDFSZAYNON-KTOWXAHTSA-N 214.265 0.339 30 40 BCEB CC(=O)/C(=N/O)C(=O)NCc1ccccc1 104286913 BJWSFOYDUYUSMM-RAXLEYEMSA-N 220.228 0.722 30 40 BCEB C=CCNC(=O)N[C@H](CCSC)C(=O)OC 15996342 VYIBDJBRDSTYCV-MRVPVSSYSA-N 246.332 0.766 30 40 BCEB N#Cc1ccccc1[C@@H]1CNC[C@H]1C(=O)O 4241679 IHZBMIWAIOOPFC-WDEREUQCSA-N 216.240 0.946 30 40 BCEB in-vitro O=C1NCCO[C@]12O[C@H]2c1ccccc1 3956855 MXDAWDOBRZUGLS-GXSJLCMTSA-N 205.213 0.601 30 40 BCEB CN1C[C@H](Nc2nccnc2C#N)CCC1=O 77900758 XTGCLOXKWPHPBS-MRVPVSSYSA-N 231.259 0.381 30 40 BCEB CCC(CC)(CN/C(N)=N/CCOC)N(C)C 58380143 FPPUUUKFQDHENM-UHFFFAOYSA-N 244.383 0.658 30 40 BCEB Cc1ccc(-c2[nH]c(NN)nc(=O)c2C#N)cc1 9720412 JNCGRDBGRUPTQW-UHFFFAOYSA-N 241.254 0.903 30 40 BCEB CO[C@H]1C[C@H](C=O)C[C@@H](OC)[C@@H]1OC 245239506 JUCQUBJWAUMSHO-BECAKDQMSA-N 202.250 0.640 30 40 BCEB CCO/C=C(/C(C)=O)C(=O)NC(=O)OCC 3116929 KRTFGTTVUWRYSJ-VURMDHGXSA-N 229.232 0.769 30 40 BCEB C/C(CC(=O)OCC(C)C)=N\NC(N)=S 66088197 WGHJKJJOEXFWCM-YRNVUSSQSA-N 231.321 0.785 30 40 BCEB CN1CCN(c2nc(C#N)ccc2N)CC1 64864650 KBFGQTQFNCXUNV-UHFFFAOYSA-N 217.276 0.287 30 40 BCEB C=CCNS(=O)(=O)c1c(C)noc1C 70223568 ZWLOBODRHCRPOU-UHFFFAOYSA-N 216.262 0.756 30 40 BCEB CCc1c(C#N)c(N)nc2[nH]nc(N)c12 95117494 NLGXCENTHDHFGS-UHFFFAOYSA-N 202.221 0.556 30 40 BCEB C#CCNC(=O)c1cnc2c(c1)c(C)nn2C 32899722 KCBVJBXXNCJMPN-UHFFFAOYSA-N 228.255 0.640 30 40 BCEB CN(C)/C(N)=N/CCCOC[C@H]1CCCO1 170908765 ICXMWYDZBXCWBS-SNVBAGLBSA-N 229.324 0.448 30 40 BCEB C[n+]1cn(/N=C/c2cccc([N+](=O)[O-])c2)cn1 124275 QLOWNOGSAKAZQD-IZZDOVSWSA-N 232.223 0.498 30 40 BCEB N#CCSc1nc2ncc(C#N)c(N)n2n1 20428693 MCLDNDSRWYPJNB-UHFFFAOYSA-N 231.244 0.194 30 40 BCEB C=CCN(CCO)c1ncccc1C#N 76064171 DTHRWDZFOPYZQG-UHFFFAOYSA-N 203.245 0.938 30 40 BCEB C1[C@H]2[C@@H]3O[C@@H]3[C@@H]1C13OC21[C@@H]1C[C@@H]3[C@H]2O[C@@H]21 100973480 YXKLDQKIAJPXQL-FIRFBKALSA-N 204.225 0.328 30 40 BCEB C[C@H](O)CN1CCC(CN(C)CCC#N)CC1 69896967 QPNLROHSPJJGOY-LBPRGKRZSA-N 239.363 0.925 30 40 BCEB C=C(C)CN1CCO[C@@H](CC(=O)OC)C1 84670816 ZHZCYGOHAQWKFC-JTQLQIEISA-N 213.277 0.826 30 40 BCEB N#C[C@H]1COCCN1C(=O)C1=CCCC1 89817898 NHBQXOHPPNXOBR-JTQLQIEISA-N 206.245 0.848 30 40 BCEB O=C(c1ccncc1F)N1CC[C@H]2O[C@H]2C1 252508434 XNIGLSOTMWWXCK-ZJUUUORDSA-N 222.219 0.834 30 40 BCEB CC(C)OC[C@@H](O)Cn1cccc(C#N)c1=O 96489734 VLLMEBLWVKXVFM-NSHDSACASA-N 236.271 0.506 30 40 BCEB C=C(C)C(=O)OCCOS(C)(=O)=O 116454697 HUCWLQGHBYAFOS-UHFFFAOYSA-N 208.235 0.082 30 40 BCEB C=C(C)Cn1c(NC)nc2c1c(=O)[nH]c(=O)n2C 266868 LWNJHYOPONACQL-UHFFFAOYSA-N 249.274 0.041 30 40 BCEB biogenic O=C(O)c1cccc2c1N/C(=N/O)C2=O 24716960 ZKMKIGUBXZLREG-UHFFFAOYSA-N 206.157 0.781 30 40 BCEB CN1C/C(=N/O)[C@@H]2SC=C[C@H]2S1(=O)=O 260418269 NGNRBJDLPOQUIH-HLRAJHOSSA-N 234.302 0.090 30 40 BCEB CN/C(C[N+](=O)[O-])=N\N=C(SC)SC 4633021 KPVJPMGXEZJBHZ-UHFFFAOYSA-N 236.322 0.878 30 40 BCEB N#CCCN(CCC#N)CN1CCNC1=S 25626490 HHMAPNCAHCZFQK-UHFFFAOYSA-N 237.332 0.263 30 40 BCEB CN1CCC(=NN2C(=O)CSC2=S)CC1 59116120 PTHASUXYRSZVKP-UHFFFAOYSA-N 243.357 0.928 30 40 BCEB COC[C@H](C)N/C(N)=N/CC1CCOCC1 170904789 IDECJMYBSFJQCX-VIFPVBQESA-N 229.324 0.352 30 40 BCEB N#CC1CCN(C(=O)C2CCNCC2)CC1 409429797 SZRBJRIZXKCGGM-UHFFFAOYSA-N 221.304 0.748 30 40 BCEB N#CCCN(N)S(=O)(=O)c1ccccc1 1581944 VRXVLQCQUOXOIJ-UHFFFAOYSA-N 225.273 0.465 30 40 BCEB CC1(C)OC[C@@H]([C@H](O)[C@@H]2C=CC(=O)S2)O1 5832587 PIBIEMXUMLFSFB-ZKWXMUAHSA-N 230.285 0.697 30 40 BCEB CCOC(=O)[C@](O)(CC#N)c1nccn1C 8710245 OZYCGJKFZMDCPX-JTQLQIEISA-N 223.232 0.084 30 40 BCEB in-vitro N#Cc1ccc(NC[C@H]2CCNC2)nc1 57218751 XAIZURUTMBVSSY-JTQLQIEISA-N 202.261 0.975 30 40 BCEB in-vitro N#Cc1ccc(N)c(N2CCOCC2)n1 64864664 LQGLUSWYUXEVLP-UHFFFAOYSA-N 204.233 0.372 30 40 BCEB CN(C)C[C@@H]1CN(CCCCC#N)CCO1 69819117 SFPPGJWBTQLFGO-GFCCVEGCSA-N 225.336 0.943 30 40 BCEB C=CCNC(=O)N[C@@H]1C[C@H](OCC)[C@H]1OC 95942770 SYBIAHKRMJJRCN-UTLUCORTSA-N 228.292 0.664 30 40 BCEB C/C(NN(C)C)=C1/C(=O)N[C@H](C(C)C)C1=O 104275438 BYXQITZSJUALPX-UFGYOYAJSA-N 225.292 0.050 30 40 BCEB N=C1N=C(O)NC(=O)/C1=N/Nc1ccccc1F 110143340 ZYAUVPYGGAXNNR-FRKPEAEDSA-N 249.205 0.615 30 40 BCEB COc1ccc(N2C(=O)[C@@H](OC)[C@H]2C=O)cc1 209947125 OAFHUGJUWXSSSC-MNOVXSKESA-N 235.239 0.624 30 40 BCEB CN(C)C1CN(C(=O)Cc2cccc(C#N)c2)C1 534283319 JTJXLCPXMZRZDB-UHFFFAOYSA-N 243.310 0.873 30 40 BCEB COc1ccccc1N/N=C1\N[C@H](C)COC1=O 75536 ORSBOQGJNYOSCE-MRVPVSSYSA-N 249.270 0.956 30 40 BCEB C=C(C1CC1)C1(CC)C(=O)NC(=O)NC1=O 5031872 KVOUKHRVFAJEAQ-UHFFFAOYSA-N 222.244 0.715 30 40 BCEB CN1CCC(C#N)(N2CCOCC2)CC1 11728783 BYXCXPPRCXFGQR-UHFFFAOYSA-N 209.293 0.307 30 40 BCEB C/N=C(\NC)NC[C@H]1CCN(C(C)C)C1 65440953 JILKUBXTYLHQGL-SNVBAGLBSA-N 212.341 0.512 30 40 BCEB COc1ccc(C(=O)ONC(C)=N)cc1N 616576346 QYNSIIFTAZBARO-UHFFFAOYSA-N 223.232 0.936 30 40 BCEB CCOC(=O)c1ccoc1Cn1cnc(C#N)n1 14143575 CCBFGQHVCYOXTH-UHFFFAOYSA-N 246.226 0.968 30 40 BCEB COC(=O)c1ccc2c(c1)nnn2CC#N 218254236 YOSFZHWGWWCVTQ-UHFFFAOYSA-N 216.200 0.741 30 40 BCEB CC(=O)NCC#CCOc1ccc2c(c1)OCO2 90610491 SUVUJUURMGOFKB-UHFFFAOYSA-N 247.250 0.934 30 40 BCEB CC(=O)O[C@](C)(C#N)[C@@](C)(C#N)OC(C)=O 1555571 ODMLQGXZVITTTE-NXEZZACHSA-N 224.216 0.677 30 40 BCEB Cc1cc(-n2cnc(C#N)n2)nc(C)n1 32769867 DCWVCXZGAFHMMO-UHFFFAOYSA-N 200.205 0.546 30 40 BCEB OC[C@@H](O)COCC#Cc1ccccc1 6514512 NBIMMRMSOYXUMR-GFCCVEGCSA-N 206.241 0.408 30 40 BCEB O=c1cc(/N=C/c2ccc(O)cc2O)[nH]c(=O)[nH]1 6828744 ZVAZXYYLFSACNX-LFYBBSHMSA-N 247.210 0.225 30 40 BCEB C=CCNC(=O)CSc1cccc[n+]1[O-] 44508047 MIBRRWKVVPRUMJ-UHFFFAOYSA-N 224.285 0.714 30 40 BCEB C#CCn1c(=O)oc(=O)c2cnc(SC)nc21 66323266 BKHWZERISSTGEU-UHFFFAOYSA-N 249.251 0.100 30 40 BCEB O=C(NO)c1nc(N2CCCC2)ncc1Cl 217599202 RCWLJSQKTRKPKM-UHFFFAOYSA-N 242.666 0.849 30 40 BCEB O=C1CSC(N/N=C\c2ccccc2O)=N1 45008528 QYXYANADFPLRFX-WZUFQYTHSA-N 235.268 0.945 30 40 BCEB C=C1C[C@H](S(=O)(=O)CC)C[C@@]1(CN)CO 96532486 PIBXNLQULRIWTI-VHSXEESVSA-N 233.333 0.077 30 40 BCEB Cc1cccc(-c2nnn(C/C(N)=N/O)n2)c1 13544370 RTUMTZMNNNEJNJ-UHFFFAOYSA-N 232.247 0.395 30 40 BCEB CC1(C)NC(C)(C)/C(=N\O)C(=NO)/C1=N\O 31853763 IJZNOLWKANIROC-FQVYYFBESA-N 228.252 0.637 30 40 BCEB C=CCNC(=O)CN1C[C@@H](C)OC[C@@H]1C 106048941 ZNJXVDPWHWEWED-VHSXEESVSA-N 212.293 0.398 30 40 BCEB COC1=CC(=O)C(C)=C(C[C@@H](C)O)C1=O 85726914 UDHYZSNFKHIRSC-ZCFIWIBFSA-N 210.229 0.756 30 40 BCEB O=C(c1ccncc1F)N1CC[C@H]2O[C@@H]2C1 252508431 XNIGLSOTMWWXCK-NXEZZACHSA-N 222.219 0.834 30 40 BCEB N#CC1(NC(=O)CCOCC(F)F)CC1 191835281 BJKFSLGSNYVQEZ-UHFFFAOYSA-N 218.203 0.831 30 40 BCEB Nn1cnnc1N/N=C/c1ccccc1O 5344626 YKDRECPKQKYEAN-VZUCSPMQSA-N 218.220 0.144 30 40 BCEB CC#CCn1ccn(C2CC2)c(=O)c1=O 1775973055 FYXFFMDOEZMSSS-UHFFFAOYSA-N 204.229 0.368 30 40 BCEB C=CCn1nnnc1NCc1cccn1C 7601996 SDDURBHFTQINKX-UHFFFAOYSA-N 218.264 0.810 30 40 BCEB C/N=C(\N)N1CCC(OCCCOC)CC1 97021784 WQUSKIHFSZBHFD-UHFFFAOYSA-N 229.324 0.448 30 40 BCEB C=CCNC(=O)N[C@@H](CCSC)C(=O)OC 2429657 VYIBDJBRDSTYCV-QMMMGPOBSA-N 246.332 0.766 30 40 BCEB CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1ccccc1 340256 BVDXQHLPIAIXAE-LLVKDONJSA-N 247.250 0.921 30 40 BCEB O=C[C@H](CO)[C@H](C=O)n1ncc2ccccc21 1751104 BEXLORQQGDIHQF-PWSUYJOCSA-N 232.239 0.584 30 40 BCEB C=CCNC(=O)[C@@H](C)N1CCN(C(C)C)CC1 69484393 WSTAWUDOXJQKFU-GFCCVEGCSA-N 239.363 0.703 30 40 BCEB N#CCCN(CCC#N)CN1C(=O)CCC1=O 25286029 DMKRPIIZHJYVJG-UHFFFAOYSA-N 234.259 0.222 30 40 BCEB CC(C)[C@](C)(C#N)NC(=O)CN1CCOCC1 25285208 MPGUMWPBEUXVBU-LBPRGKRZSA-N 239.319 0.373 30 40 BCEB CCN/C(=N/C)NCCCOCC1CC1 96406939 IWHMNBHCHOZKOD-UHFFFAOYSA-N 213.325 0.988 30 40 BCEB O=C([C@H]1CCCCN1C[C@H]1CO1)N1CCCC1 252486232 GYYUVPZHYSIIAV-NWDGAFQWSA-N 238.331 0.862 30 40 BCEB N#CCSc1nnnn1C[C@@H]1CCCO1 70703817 ZGWUWHFXSRLVAM-ZETCQYMHSA-N 225.277 0.468 30 40 BCEB COc1ccccc1NC(=O)/C(C#N)=N\O 101390786 RVMXVJZUPFZFMM-JYRVWZFOSA-N 219.200 0.987 30 40 BCEB O=C1c2ccccc2C(=O)N1CC#CCO 1614437 IBNBDAYJRGIYEC-UHFFFAOYSA-N 215.208 0.278 30 40 BCEB COc1ccc(C(=O)NCC#N)c(OC)c1 4156551 JGRNDPIKUZRCEC-UHFFFAOYSA-N 220.228 0.957 30 40 BCEB C#CCN(C)[C@H](C)[C@@H](C)S(C)(=O)=O 71904631 DTSLNMNMPXFTEN-RKDXNWHRSA-N 203.307 0.373 30 40 BCEB CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NO 226289719 JEIJWOQQHNKNBK-UHFFFAOYSA-N 225.204 0.780 30 40 BCEB N#Cc1nccnc1N1CCC(O)CC1 44550445 BATQFCICRNOYKF-UHFFFAOYSA-N 204.233 0.309 30 40 BCEB CC#CCCN1C(=O)C(=O)N(C(C)C)C1=O 97378345 QIEVQFKLKPMWHC-UHFFFAOYSA-N 222.244 0.599 30 40 BCEB C=C(C)C(=O)O[C@@](CC)(C(C)=O)C(=O)O 87491368 DRSGERPSZLWPHE-JTQLQIEISA-N 214.217 0.928 30 40 BCEB O=[N+]([O-])c1ccc(/C=C\C=N/NCCO)o1 17316777 VLCYXYXEEONTEU-ZSFVHWJRSA-N 225.204 0.769 30 40 BCEB C/N=C(\NC)NC[C@@H]1COc2ccccc2O1 58157813 VBMWAZDZCWQZOJ-SECBINFHSA-N 235.287 0.621 30 40 BCEB CC(C)(C)OC(=O)NC[C@@H](O)CC#N 75601576 IYEDXPKCFGTWDN-ZETCQYMHSA-N 200.238 0.786 30 40 BCEB in-vitro Cn1ncnc1NC(=O)c1ccc(C#N)cc1 89741202 RIAQKEGQQXNHCU-UHFFFAOYSA-N 227.227 0.939 30 40 BCEB COc1ccc(C(=O)NC[C@@H]2CO2)cc1OC 95096926 TZLLNQVCBFGDFB-SECBINFHSA-N 237.255 0.832 30 40 BCEB CCN(CC)C(=N)/N=C(\N)N(CC)CC 199311716 ATPFAFFEBBTROL-UHFFFAOYSA-N 213.329 0.919 30 40 BCEB OCCNCC/N=C/c1ccccc1O 1754797 VLCPWRZRHPYSAH-UKTHLTGXSA-N 208.261 0.393 30 40 BCEB C[C@]12CCC[C@]([N+](=O)[O-])(C1)NC(=O)[C@@H]2C#N 4994882 MKMPHRPXYGQYRS-HGNGGELXSA-N 223.232 0.809 30 40 BCEB CC(=O)N[C@@H](CSCCC#N)C(=O)O 5167327 VDKVYEUEJCNDHM-ZETCQYMHSA-N 216.262 0.223 30 40 BCEB in-vitro C=CCNC(=O)Cn1c(=O)oc2ccccc21 5631232 BAKKLMGEDQDRPR-UHFFFAOYSA-N 232.239 0.897 30 40 BCEB C/C(=N\Nc1ccc([N+](=O)[O-])cn1)C(=O)O 17302374 AOGROXABCXDWBJ-BJMVGYQFSA-N 224.176 0.862 30 40 BCEB CC[C@@H]1CN(CCC#N)CCN1CCOC 69840479 MAXCMMLMIYFWFD-GFCCVEGCSA-N 225.336 0.943 30 40 BCEB N#Cc1nc(N)ccc1N1CCCC1=O 228955991 RHHMWUIMEABEDR-UHFFFAOYSA-N 202.217 0.662 30 40 BCEB CNC(=NC[C@H]1CN2CCCC[C@H]2CO1)NC 253370052 LKHXPIBXTGKROG-QWRGUYRKSA-N 240.351 0.035 30 40 BCEB O=C1COCC(O)=C1I 953064955 RUJQNNWCKJUHJO-UHFFFAOYSA-N 239.996 0.790 30 40 BCEB Cc1cccc(-n2cc(C#N)c(O)nc2=O)n1 481064 YYHFNFNKVFBFKM-UHFFFAOYSA-N 228.211 0.513 30 40 BCEB O=[N+]([O-])c1ccc(/C=N/N2CCNC2=S)o1 2156 KXXGBELYAHLJHU-BJMVGYQFSA-N 240.244 0.712 30 40 BCEB CC[C@@H](C#N)N1CCN(C(=O)COC)CC1 97001164 FUHYKMZWEBCFTK-JTQLQIEISA-N 225.292 0.079 30 40 BCEB C=CCNC(=O)N1CC(=O)N[C@H]2CCCC[C@H]21 79109024 JFJSKYKAMSZXRG-VHSXEESVSA-N 237.303 0.625 30 40 BCEB Cc1nc(N2CCN(C=O)CC2)ccc1/C=N/O 72224715 VMQUBWSZFISEBY-MDWZMJQESA-N 248.286 0.477 30 40 BCEB COc1cc(C(N)=O)ccc1OCC#N 226361024 CGCNCXFVCLCNAH-UHFFFAOYSA-N 206.201 0.696 30 40 BCEB CNC(=O)ON=C(C)[C@@H](C)[S@](C)=O 299888639 RCTCYOQIGNPQJH-UANNBLPKSA-N 206.267 0.485 30 40 BCEB O=C1COc2ncc(Br)cc2N1O 16383450 DSGVNEDTQWUUKL-UHFFFAOYSA-N 245.032 0.959 30 40 BCEB C/N=C(/N)NCC(=O)Nc1cccc(F)c1 58185216 FZAWOGHJSVFOBC-UHFFFAOYSA-N 224.239 0.298 30 40 BCEB CNC(=S)N/N=C(\C)c1ccccn1 5492885 KDNWDIABXHFHBK-KPKJPENVSA-N 208.290 0.900 30 40 BCEB N#Cc1cc(N)ccc1NCCN1CCOCC1 20135024 HMEMZDHBKXPMTI-UHFFFAOYSA-N 246.314 0.885 30 40 BCEB C=CCNC(=O)c1cc(N2CCOCC2)on1 224070765 BNDTXQGIJSEKLL-UHFFFAOYSA-N 237.259 0.427 30 40 BCEB C#CC1(N[S@@](=O)C(C)(C)C)COC1 575598496 HLIVYWOLPVBMOA-ZDUSSCGKSA-N 201.291 0.440 30 40 BCEB COC(=O)[C@@H](C)NC(=O)C#Cc1ccccc1 49496763 BAGJQSGGYLXSSW-SNVBAGLBSA-N 231.251 0.716 30 40 BCEB C=C(CNCC1(C)COC1)C(=O)OCC 233653334 MXPQKYCZYLJXGE-UHFFFAOYSA-N 213.277 0.732 30 40 BCEB N#CCN(CC#N)C(=O)c1cccnc1 3078669 OHSUSQJDDGEONW-UHFFFAOYSA-N 200.201 0.571 30 40 BCEB O=[N+]([O-])c1ccc(/C=N\n2cnnc2)o1 977215 QXVYMNMBMPYNAZ-KMKOMSMNSA-N 207.149 0.662 30 40 BCEB C[C@@H]1CN/C(=C\C(=O)c2ccco2)C(=O)N1 3906429 IOCOJPMFZCJOKJ-BESBCXERSA-N 220.228 0.454 30 40 BCEB O=S1(=O)CC[C@@H](N/N=C/c2ccccc2)C1 5556077 JXCXBLJJTGLRBA-OYGDSYQHSA-N 238.312 0.797 30 40 BCEB CNC(=S)N/N=C/c1cccc(C)n1 6491330 VLDWATHTVJFAMU-IZZDOVSWSA-N 208.290 0.818 30 40 BCEB N#C[C@H]([C@H](O)c1ccccc1)N1CCOCC1 31760423 BMXPCXSCPJLJGD-CHWSQXEVSA-N 232.283 0.944 30 40 BCEB CCS(=O)(=O)N1CCC[C@@H](C#N)C1 32629041 YWFOUDDOSHTXCJ-QMMMGPOBSA-N 202.279 0.572 30 40 BCEB C#CCNC(=O)CN1C[C@H](C)C[C@@H](C)C1 40466050 PHNMOGVWAIKIFQ-GHMZBOCLSA-N 208.305 0.714 30 40 BCEB C=CCOC(=O)CCNC(=O)OCC 71837486 XSZKBEBIAZQHBE-UHFFFAOYSA-N 201.222 0.852 30 40 BCEB C=CCN1C(=S)NN[C@H]1c1ccccn1 95918446 WPSDFGPVGZRHBP-SECBINFHSA-N 220.301 0.961 30 40 BCEB CON=C(C(=O)O)c1csc(NC=O)n1 254398362 NRRJNSWNWIDHOX-UHFFFAOYSA-N 229.217 0.147 30 40 BCEB CCOC(=O)C(=NO)c1csc(NC=O)n1 257354434 XSMFAYHFIJWZLH-UHFFFAOYSA-N 243.244 0.453 30 40 BCEB COCc1cc(C)nc(OCC(=O)O)c1C#N 4413895 VYDSZOKEUUDMPG-UHFFFAOYSA-N 236.227 0.872 30 40 BCEB Oc1nncc(N/N=C/c2ccco2)n1 13544040 YCCWLJGKOCGSMA-RUDMXATFSA-N 205.177 0.616 30 40 BCEB CCCS(=O)(=O)N1CCC(=NO)CC1 19484911 RULRTLVESISKRV-UHFFFAOYSA-N 220.294 0.652 30 40 BCEB in-vitro CC(=O)N1CCN(c2ccc(/C=N/O)cn2)CC1 72225626 UHGWQWBTIIQTAH-NTEUORMPSA-N 248.286 0.558 30 40 BCEB CC[C@H](CO)N1CCN(CCC#N)CC1 72304951 UGNKSISKPLJMBU-LLVKDONJSA-N 211.309 0.289 30 40 BCEB C#CCCCOC(=O)CN1CCCOC1=O 75109679 BRWNCFJACUETIE-UHFFFAOYSA-N 225.244 0.785 30 40 BCEB C[C@@H]1CC(=O)C2=C(C1)NC(=O)C[C@@H]2C(=O)O 20134425 YXNVWWAFQBJWRC-WDSKDSINSA-N 223.228 0.460 30 40 BCEB CCCn1c(S[C@@H](C)C#N)n[nH]c1=O 7531281 XVIHOVXDLPZUIS-LURJTMIESA-N 212.278 0.986 30 40 BCEB CO[C@H](C)CN/C(N)=N/C[C@H]1CCCO1 188137446 UTQWRPQAVTZVKB-RKDXNWHRSA-N 215.297 0.105 30 40 BCEB C#CCNC(=O)NCc1cccnc1OCC 32794887 AUVIXNDUQLDGJF-UHFFFAOYSA-N 233.271 0.913 30 40 BCEB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2cnc(C#N)n2)C1 12887992 IMIBASLDWGXZMM-NXEZZACHSA-N 247.302 0.654 30 40 BCEB Cc1cc(F)cc(S(=O)(=O)NCC#N)c1 96476336 MJHHSWOGLOSMOR-UHFFFAOYSA-N 228.248 0.936 30 40 BCEB C#CCN1C(=O)N[C@](CC)(c2cnn(C)c2)C1=O 97144648 NYOINSJMSQZCGX-GFCCVEGCSA-N 246.270 0.210 30 40 BCEB C[C@H]1CN(C(=O)C(C)(C)C#N)C[C@H]1N(C)C 78895366 JVOUQZNTGOVONL-VHSXEESVSA-N 223.320 0.945 30 40 BCEB C#CCNC(=O)NC[C@H]1CSCCS1 75108403 BIMTZKIBQPWGOX-QMMMGPOBSA-N 230.358 0.767 30 40 BCEB C[C@@H]1CN(c2nccnc2C#N)CCN1 54376836 YCSUVCBLDUSNPU-MRVPVSSYSA-N 203.249 0.146 30 40 BCEB in-vitro CNC(=N[C@H]1COc2ccccc21)NC 95947710 WFVQOIJHHHKJCO-VIFPVBQESA-N 205.261 0.915 30 40 BCEB CSC(=S)N/N=C\C(C)=N/NC(=N)N 17063140 IMGRRXYLKYLXEB-UIYSNZQUSA-N 232.338 0.069 30 40 BCEB CC/C(=N/NC(=N)N)c1ccc(O)cc1 17376402 CHRUDQIWDSOYRN-LCYFTJDESA-N 206.249 0.989 30 40 BCEB O=c1[nH]c2ncccc2c(O)c1/C=N\O 6188232 KJECJXGPQKZWJO-WCIBSUBMSA-N 205.173 0.437 30 40 BCEB N#CC1(C#N)[C@H](c2cccnc2)[C@H]1C(N)=O 1295840 AITDDEFWHXCIGF-BDAKNGLRSA-N 212.212 0.314 30 40 BCEB N#Cc1ccc(S(=O)(=O)NC2CC2)cc1 3411072 HZBDUBMSTOBGML-UHFFFAOYSA-N 222.269 0.999 30 40 BCEB in-vitro O=C1/C(=N\n2cnnc2)Nc2ccccc21 6229499 YDOQZIKHRHCCSJ-UHFFFAOYSA-N 213.200 0.748 30 40 BCEB C#Cc1cccc(NCC(=O)N2CCNC2=O)c1 12526983 RSWNYLLWDIUZOW-UHFFFAOYSA-N 243.266 0.632 30 40 BCEB N#CCNS(=O)(=O)c1ccc(F)c(F)c1 37489289 QVPGIQINEABTGQ-UHFFFAOYSA-N 232.211 0.767 30 40 BCEB N#Cc1ccnc(N2CCC[C@H](O)C2)c1 40431896 LUYRULBZAMSEFC-JTQLQIEISA-N 203.245 0.914 30 40 BCEB in-vitro C#CCNC(=O)[C@@H](C)c1c(C)nn(C)c1C 58782873 WYYOMDRQIOJHKT-QMMMGPOBSA-N 219.288 0.890 30 40 BCEB CCOC(CNC1=CC(=O)C=CC1=O)OCC 100349265 AWPHAJMXEOPQLQ-UHFFFAOYSA-N 239.271 0.567 30 40 BCEB CCOC(=O)c1ccc(/C=N/O)[n+](C)c1 4837615 AFEZZUWJUBBMEY-UHFFFAOYSA-O 209.225 0.496 30 40 BCEB N/N=C(/Cc1ccccc1)N/N=C(/N)S 6574854 JTUPEICVTAAZMJ-UHFFFAOYSA-N 223.305 0.250 30 40 BCEB O=C(CCCN1C(=O)c2ccccc2C1=O)NO 1428755 IJYKBROCBRVRIB-UHFFFAOYSA-N 248.238 0.568 30 40 BCEB COc1cc(/C=N\NC(N)=S)ccc1O 27661938 FJQYXPHDGKUTQE-WZUFQYTHSA-N 225.273 0.568 30 40 BCEB C=CCOC(=O)N[C@H]1CCS(=O)(=O)C1 4064160 UYKWSFLUBOWZBT-ZETCQYMHSA-N 219.262 0.086 30 40 BCEB C[C@@H](O)CNCCNCC#Cc1ccccc1 22075927 KNOOBVTYKNXGFS-CYBMUJFWSA-N 232.327 0.598 30 40 BCEB N#CCCSc1nc2ncc(C#N)c(N)n2n1 20428696 BTPGUVYZNMFLMZ-UHFFFAOYSA-N 245.271 0.584 30 40 BCEB CN1CCN(c2cccnc2C#N)CC1 129803223 HBLHAIXRTUQSGQ-UHFFFAOYSA-N 202.261 0.705 30 40 BCEB CCCC(=O)NC1(C#N)CCN(C)CC1 40221760 ZWWXVCAMEVDTBC-UHFFFAOYSA-N 209.293 0.891 30 40 BCEB in-vitro CCc1[nH]c(C(=O)NCC#N)c(C)c1C(=O)OC 58224339 KEXKQIXNUPBLRQ-UHFFFAOYSA-N 249.270 0.926 30 40 BCEB N#C[C@H](C(N)=O)[C@H]1OC(=O)C(Cl)=C1Cl 3169098 USDKWYVXJMNBFY-JLAZNSOCSA-N 235.026 0.226 30 40 BCEB CCN(CC)[C@@H](C)CN/C(N)=N/C1CC1 69350414 ZYCQTBRJYZZGQW-VIFPVBQESA-N 212.341 0.783 30 40 BCEB CC(=O)Nc1sccc1/C(N)=N\OC(C)=O 17111243 RQEQLLLCCPVOLW-UHFFFAOYSA-N 241.272 0.890 30 40 BCEB COC(=O)[C@H]1Cn2c(cc(C)c(C#N)c2=O)C1=O 101646935 AEGPSCYSNZOUCV-QMMMGPOBSA-N 246.222 0.014 30 40 BCEB in-vitro O=C(c1ccccn1)N1CC[C@H]2O[C@@H]2C1 103719052 NCPFSFUIHUVJEG-NXEZZACHSA-N 204.229 0.695 30 40 BCEB Cc1c(/C(N)=N/O)nnn1-c1ccccc1 57352126 AITGYPFHQGUDSD-UHFFFAOYSA-N 217.232 0.670 30 40 BCEB C[C@H]1CC(=O)NCCN1c1ccc(C#N)cn1 71889463 PXSGVQSWJHWAJP-VIFPVBQESA-N 230.271 0.668 30 40 BCEB C/C(=N\NC(N)=S)C1(O)CCCCC1 15931156 XNJHQPFECQPINH-YRNVUSSQSA-N 215.322 0.891 30 40 BCEB N#CCc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 1750729 ATAUOEILKJRSGQ-UHFFFAOYSA-N 242.238 0.873 30 40 BCEB COCCN1CCN(c2ccc(C#N)cn2)CC1 54369891 YZGGMIZMDHECRV-UHFFFAOYSA-N 246.314 0.722 30 40 BCEB C#CCNC(=O)C[C@H](C)NC(=O)c1ccccc1 25253601 KQPDCLKSDNBDAY-NSHDSACASA-N 244.294 0.944 30 40 BCEB N#Cc1ccccc1OCC(=O)NC(N)=O 3445271 IXUZIXQYCMIJEQ-UHFFFAOYSA-N 219.200 0.132 30 40 BCEB C=CCNC(=O)[C@H](C)N1CCC(O)CC1 48777368 ZCPQYYPVVRFWFU-VIFPVBQESA-N 212.293 0.134 30 40 BCEB C#CCn1nnc2ccc(C(=O)O)cc21 218255347 KIRQTRUFJFCZMA-UHFFFAOYSA-N 201.185 0.763 30 40 BCEB COCC[C@H](N)B1OC(C)(C)C(C)(C)O1 202642809 YITNOZXVBRPRMN-QMMMGPOBSA-N 215.102 0.982 30 40 BCEB Nc1nnnn1/N=C/c1cc(Cl)ccc1O 314285 WCGJNCYZQXYLMQ-NYYWCZLTSA-N 238.638 0.497 30 40 BCEB N#Cc1ccc(NCC(=O)N2CCOCC2)cc1 15122369 KBJWFBBTCIIDIK-UHFFFAOYSA-N 245.282 0.829 30 40 BCEB N#CC1(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])CCCC1 84137265 DFJNLCVUFWFMHS-JGVFFNPUSA-N 223.232 0.604 30 40 BCEB CC1CCN(/C(N)=N/CCn2cccn2)CC1 225530072 VOXAENYJLSKGAA-UHFFFAOYSA-N 235.335 0.930 30 40 BCEB N#Cc1cc(N)ncc1N1CCCC1=O 199747814 PGUTYOJFRBQDLO-UHFFFAOYSA-N 202.217 0.662 30 40 BCEB C#CCNC(=O)[C@H]1[C@H]2CC[C@@H](C2)N1C(=O)C1CC1 100752757 DHWQGANKYGULGE-SDDRHHMPSA-N 246.310 0.525 30 40 BCEB C(=N\C12CN3CN(CN(C3)C1)C2)\c1cccnc1 100306230 XYTWOKPZUAAXDM-WCSRMQSCSA-N 243.314 0.059 30 40 BCEB CCS(=O)(=O)[C@@H]1C[C@H](C)[C@@](C#N)(CO)C1 110770763 ODXOUZHRLKWWSE-AEJSXWLSSA-N 231.317 0.722 30 40 BCEB N#Cc1ccccc1CN1CCNC(=O)C1 57382000 XPPDYDCQDZRCOR-UHFFFAOYSA-N 215.256 0.490 30 40 BCEB C=CCN1C(=O)C(=O)N(CCC#CC)C1=O 97378342 GPHGPLMYHWBPOM-UHFFFAOYSA-N 220.228 0.377 30 40 BCEB COc1ccc(/C=N/S(=O)(=O)O)cc1 18031267 XCSPYCIUMGLABK-RMKNXTFCSA-N 215.230 0.917 30 40 BCEB N/N=C(\N)CCCCCCCC/C(N)=N/N 4203870 XIMHZCOKXSUNNO-UHFFFAOYSA-N 228.344 0.569 30 40 BCEB NC(=O)[C@]1(c2ccccn2)O[C@@H]1c1cccnc1 162578 WYPHNEBFNWCGMF-DGCLKSJQSA-N 241.250 0.929 30 40 BCEB C[C@@H](NC(=O)Nc1ccc(C#N)cc1)C(N)=O 58441891 PHVZTFCIDNVGGM-SSDOTTSWSA-N 232.243 0.554 30 40 BCEB C=CCNC(=S)N[C@@H]1CCCC[C@H]1O 16138380 BYLRTBFLLJNYKG-RKDXNWHRSA-N 214.334 0.940 30 40 BCEB CC1(C)OB(c2cnc(N3CC3)nc2)OC1(C)C 169747348 XCRDYTIQGSHGSS-UHFFFAOYSA-N 247.107 0.596 30 40 BCEB C=CCNC[C@H](O)COCc1ccco1 37851954 XZUCUMOTWUERQF-JTQLQIEISA-N 211.261 0.933 30 40 BCEB CC1(COS(C)(=O)=O)CCOCC1 575617773 KEPLFAVGVOSZJK-UHFFFAOYSA-N 208.279 0.779 30 40 BCEB CCCCC1(CCS)C(=O)NC(=O)NC1=O 4775664 RVZVUKWGGXUNRK-UHFFFAOYSA-N 244.316 0.849 30 40 BCEB COc1ccc(O)c(/C=N\NC(N)=S)c1 56688935 AWBINKYZMQVHJO-WZUFQYTHSA-N 225.273 0.568 30 40 BCEB O=C1CNC(=O)/C1=C/NCc1ccccc1 100251806 ZUQYMFDHRCSUKZ-JXMROGBWSA-N 216.240 0.359 30 40 BCEB biogenic C[C@]12CCC[C@@]([N+](=O)[O-])(C1)NC(=O)[C@@H]2C#N 104088987 MKMPHRPXYGQYRS-UJNFCWOMSA-N 223.232 0.809 30 40 BCEB COC[C@]1(C#N)C[C@@H](S(C)(=O)=O)C[C@H]1C 242592267 OPFFJQBPFCOPLX-KXUCPTDWSA-N 231.317 0.986 30 40 BCEB CCNc1nc(NC#N)nc(NC(C)(C)C#N)n1 287354 UTZDPOTZONIIPT-UHFFFAOYSA-N 246.278 0.910 30 40 BCEB COc1cc(/C=N/N=C(\N)S)ccc1O 8024689 FJQYXPHDGKUTQE-VZUCSPMQSA-N 225.273 0.979 30 40 BCEB biogenic CCN1C(=O)CS/C1=N\N1CCOCC1 12412093 XDANPOSHQSFSNH-KTKRTIGZSA-N 229.305 0.185 30 40 BCEB COc1cc(/C(N)=N/O)cc(OC)c1OC 13468471 WNBVDBVAKULULZ-UHFFFAOYSA-N 226.232 0.807 30 40 BCEB S=C(/N=C/N1CCOCC1)N1CCCC1 16138010 NEZBOKLUWAFEBS-PKNBQFBNSA-N 227.333 0.728 30 40 BCEB CN1CCN(c2ccc(C#N)cc2N)CC1 22124385 VFGXKJFQTJCIBV-UHFFFAOYSA-N 216.288 0.892 30 40 BCEB CS(=O)(=O)c1ncc(Cl)c(C#N)n1 26441035 UYPRFNWKWZCWSE-UHFFFAOYSA-N 217.637 0.405 30 40 BCEB N#C[C@H]1CNCCN1Cc1ccccc1 68591796 MOMSBIHYBJLWOL-LBPRGKRZSA-N 201.273 0.984 30 40 BCEB in-vitro COC(=O)C1=CN(c2ccc(F)cc2)C(=O)C1=O 225741071 QVQFTRYFQPLCFD-UHFFFAOYSA-N 249.197 0.798 30 40 BCEB CC#CCn1nc(C2CCOCC2)n(C)c1=O 585651281 MGWDDCZEWXIRFA-UHFFFAOYSA-N 235.287 0.499 30 40 BCEB CNC(=S)N/N=C1/C(=O)N(C)c2ccccc21 102399574 XMNRIHAXLAHPQM-UKTHLTGXSA-N 248.311 0.461 30 40 BCEB COCCn1c(C#N)cc(N)c1N(C)C 225863764 XJLLPVGKRWWEPA-UHFFFAOYSA-N 208.265 0.654 30 40 BCEB C(=N/n1cnnc1)\c1ccc2c(c1)OCCO2 3164683 UKBOOMXZEDFIRX-MKMNVTDBSA-N 230.227 0.932 30 40 BCEB N#Cc1ccc(S(N)(=O)=O)cc1Cl 36948427 YHHGTFVINDCIIQ-UHFFFAOYSA-N 216.649 0.859 30 40 BCEB in-vitro C=C(C)CN(CC)C(=O)[C@@H]1CC(=O)N(C)C1 46195443 OXLPLRXYEFNYDU-SNVBAGLBSA-N 224.304 0.889 30 40 BCEB NNC(=S)N/N=C/c1ccnc2ccccc12 1587535 XEMUDXTXKGJNLK-VGOFMYFVSA-N 245.311 0.907 30 40 BCEB CN(C)C[C@H]1CN(CCCC#N)CCO1 69665648 FSQHLZQCOOBKRY-NSHDSACASA-N 211.309 0.553 30 40 BCEB C=CCCCCNC(=O)N1CC(NC(C)=O)C1 252488573 IUVUIWJPAPJBKU-UHFFFAOYSA-N 239.319 0.873 30 40 BCEB C=CCNC(=O)c1c(O)nc2ccccn2c1=O 9830196 WSYBELHHIAJILR-UHFFFAOYSA-N 245.238 0.316 30 40 BCEB COc1ccc(/C=N/N=C(N)N)cc1OC 6007192 DXGFSVGRWOIULD-AWNIVKPZSA-N 222.248 0.311 30 40 BCEB C#CCN(CC#CC)Cc1cc(=O)c(O)co1 96441525 VDGWVHUTSZSYIO-UHFFFAOYSA-N 231.251 0.804 30 40 BCEB COC(=O)[C@H]1CN1C(=O)Nc1ccccc1C#N 4293474 PKIDMQZFFHQPFE-INHVJJQHSA-N 245.238 0.947 30 40 BCEB biogenic C=C1C[C@H](S(=O)(=O)CC)C[C@H]1CO 96532595 QQJVESVPYIKITO-IUCAKERBSA-N 204.291 0.748 30 40 BCEB CC#CCn1cnc2c(cnn2C)c1=O 78949511 FMQXLVPOTUUHRD-UHFFFAOYSA-N 202.217 0.153 30 40 BCEB CC1=[N+]([O-])[N+]([O-])=C(c2ccccc2)/C1=N\O 19173015 FMGFLKORLZYKBC-LUAWRHEFSA-N 219.200 0.716 30 40 BCEB CC(C)=N/N=C1\NC(=O)[C@H](CC(=O)O)S1 5480788 GABOZTDUCYEUJD-YFKPBYRVSA-N 229.261 0.445 30 40 BCEB CNC(=O)[C@H](C#N)C(=O)c1ccc(C(C)=O)cc1 102099361 UUFISFFNUSKLKV-LLVKDONJSA-N 244.250 0.958 30 40 BCEB CS(=O)(=O)N(CCO)c1ccc(C#N)cc1 76621873 MHTUIQNYHXAPCX-UHFFFAOYSA-N 240.284 0.317 30 40 BCEB C[C@@H](CO)SCC(=O)N[C@](C)(C#N)C1CC1 96430356 PHHZUCMJCYSEHP-GZMMTYOYSA-N 242.344 0.909 30 40 BCEB N#CCN(CCO)CCOCC(F)(F)F 71902329 RFFZYLQZYJUSDL-UHFFFAOYSA-N 226.198 0.383 30 40 BCEB C[C@@H]1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1 299888248 BJUPUKIYTMVLCW-ZCFIWIBFSA-N 238.203 0.935 30 40 BCEB CCOC(=O)c1cnc(NCC#N)nc1C 95946023 BDITYVCKLXBINR-UHFFFAOYSA-N 220.232 0.897 30 40 BCEB N#CCOc1ccccc1/C=N/n1nnnc1N 4714564 DTGXIPNIRMYFFH-NTUHNPAUSA-N 243.230 0.040 30 40 BCEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2SC=C[C@H]21 480715 UJBGHYSWXRKNPY-HTQZYQBOSA-N 228.236 0.834 30 40 BCEB C=CCNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 58282242 YLUJUJVXRHCLLZ-MRVPVSSYSA-N 208.261 0.300 30 40 BCEB C=CCNC[C@@H]1O[C@H](OC)[C@@H]2OC(C)(C)O[C@H]12 5024049 LGBOXHJCVMWFNE-ZDCRXTMVSA-N 243.303 0.653 30 40 BCEB N#Cc1ccc(/C=N/NC(N)=S)cc1 121023 XQPDUVUNLGKRGX-WUXMJOGZSA-N 204.258 0.725 30 40 BCEB N#C[C@H](/N=N/c1ccccc1C(=O)O)C(N)=O 12671353 UNDKEVCLMKXDGZ-XTOMJFGFSA-N 232.199 0.846 30 40 BCEB in-vitro CCn1cc(C#N)c(=O)n(C[C@@H]2CCCO2)c1=O 73315024 RQTUEKMMMZMCJZ-JTQLQIEISA-N 249.270 0.081 30 40 BCEB N#Cc1cccc(CN2CCOC[C@H](O)C2)c1 85435998 SMZVFSXGDCQZLT-CYBMUJFWSA-N 232.283 0.751 30 40 BCEB biogenic,in-vitro O=C1c2ccccc2C(=O)N1C[C]1CO1 1560408733 HLGNXUMXBQIYDF-UHFFFAOYSA-N 202.189 0.845 30 40 BCEB N#C[C@@]1(CO)COC[C@@H](Cc2ccccc2)N1 1772820909 JDKPUWBOTNAHSE-CHWSQXEVSA-N 232.283 0.472 30 40 BCEB N#CC1CCN(c2nc(N)nc3[nH]ncc23)CC1 32581039 RBTGFRMNJJOIRA-UHFFFAOYSA-N 243.274 0.675 30 40 BCEB CC(C)(C)[C@@H](O)CN1CCN(CCC#N)CC1 69653284 GCLJXYJQIAQSPF-LBPRGKRZSA-N 239.363 0.925 30 40 BCEB C/N=C(\N)NCCc1nn(C)c2ccccc12 186885249 VQMJYVGWYNYHRF-UHFFFAOYSA-N 231.303 0.650 30 40 BCEB N#C/C(=N\Nc1cccc([N+](=O)[O-])c1)C(N)=O 492952 FSUAHHLKQMWROC-MDWZMJQESA-N 233.187 0.372 30 40 BCEB COC(=O)C#Cc1cccc(C#CC(=O)OC)c1 3844947 OVMXEACALHDPMH-UHFFFAOYSA-N 242.230 0.736 30 40 BCEB biogenic CCOC(=O)/C(C)=N/NC(=S)NC 4619838 LVLNZRNVEKOMOS-WEVVVXLNSA-N 203.267 0.019 30 40 BCEB N/C(=N/O)c1cc2ccccc2[nH]c1=O 22119484 MTXGOKAJRVOULY-UHFFFAOYSA-N 203.201 0.623 30 40 BCEB C[C@H](C#N)NS(=O)(=O)c1ccccc1 40362705 CUVCDVKOLBNLDA-MRVPVSSYSA-N 210.258 0.877 30 40 BCEB N#Cc1ccc(CN2CCO[C@H](CO)C2)cc1 94268491 NHTFADPGXZZNCI-ZDUSSCGKSA-N 232.283 0.751 30 40 BCEB CC(=O)/C(=N/O)C(=O)NCCc1ccccc1 104286930 BRVWAGGLVUOFGZ-KAMYIIQDSA-N 234.255 0.765 30 40 BCEB Cc1c(N)cc(C#N)n1CC(=O)NC(C)C 225857462 WRFKTJOUVILAIJ-UHFFFAOYSA-N 220.276 0.775 30 40 BCEB CCOC(=O)c1ccc(/C=N/O)[n+]([O-])c1 16134215 RQFUANJXFYPPET-BJMVGYQFSA-N 210.189 0.305 30 40 BCEB Cc1nn(CN(C)CC#N)c(C)c1[N+](=O)[O-] 60355710 UUWQDFCATUPCHW-UHFFFAOYSA-N 223.236 0.821 30 40 BCEB N#C[C@H]1COCCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1O2 102696319 PCVYJRSJWDCMNS-LNFKQOIKSA-N 236.271 0.305 30 40 BCEB C=CCNC(=O)N1CCN(c2ncccn2)CC1 10215740 LWDXQNYVBBOOSC-UHFFFAOYSA-N 247.302 0.494 30 40 BCEB N#C[C@H]1COCCN1C(=O)[C@@H]1CCCOC1 78997558 XKQLRSQQDJXTFO-ZJUUUORDSA-N 224.260 0.164 30 40 BCEB COC(=O)[C@H](CC#N)NC(=O)OC(C)(C)C 35322824 LXOOXGNHKNWNLH-ZETCQYMHSA-N 228.248 0.966 30 40 BCEB CN1C/C(=N/O)[C@H]2SC=C[C@H]2S1(=O)=O 260418274 NGNRBJDLPOQUIH-QSSILZCLSA-N 234.302 0.090 30 40 BCEB CCNC(=NCCc1ccn(C)n1)NCC 195563176 YQBIYMCOKLTWDG-UHFFFAOYSA-N 223.324 0.538 30 40 BCEB O=C1COC(=O)/C1=C\c1ccc2c(c1)OCO2 17004371 WMDLMQGCPDNRAX-BAQGIRSFSA-N 232.191 0.925 30 40 BCEB CCOC(=O)/C(Cc1cnccn1)=N\O 17355312 UTEGWYBRUCAODM-WQLSENKSSA-N 209.205 0.412 30 40 BCEB CC(C)(C)C(=O)[C@@H]1[C@@]2(C#N)C(=O)N=C(N)[C@@]12C#N 36559009 CEAUOTALZQQKAH-GHGOGRRBSA-N 244.254 0.149 30 40 BCEB COc1ccc(/C=N/N2CC(=O)NC2=O)cc1 8216481 FGIWCDRBKHRAMM-WUXMJOGZSA-N 233.227 0.581 30 40 BCEB COC(=O)CS(=O)(=O)c1cccc(C#N)c1 67172628 QOVJDYZELCVTMJ-UHFFFAOYSA-N 239.252 0.505 30 40 BCEB C=CCCn1cc(C(C)=O)c(=O)n(C)c1=O 87723638 HRIAWGGRPRHBRA-UHFFFAOYSA-N 222.244 0.326 30 40 BCEB C=C1C[C@H](S(=O)(=O)CC)C[C@H]1C(=O)O 96532571 UJVOPAZONUQUMA-JGVFFNPUSA-N 218.274 0.841 30 40 BCEB C[C@]12NC(=O)C[N@@+]1(C)CCc1ccccc12 247537276 ANAIJIRDHVVGNS-DZGCQCFKSA-O 217.292 0.992 30 40 BCEB Cc1ccc(S(=O)(=O)OCCO)cc1 1694264 DZVSAHOHDQUFMZ-UHFFFAOYSA-N 216.258 0.693 30 40 BCEB COC[C@H]1C[C@@H](C)[C@@](C#N)(S(C)(=O)=O)C1 110770669 FMJLWSNQWCFOEL-KXUCPTDWSA-N 231.317 0.986 30 40 BCEB C#CCN(Cc1nncn1C)CC1CC1 95435409 QDJXXLLDJPPXQB-UHFFFAOYSA-N 204.277 0.660 30 40 BCEB CN(C)CCN(C)S(=O)(=O)CCCC#N 81060869 WDXXNOKSXHHCAB-UHFFFAOYSA-N 233.337 0.113 30 40 BCEB N#Cc1ccccc1CN1CCNC[C@H]1C(=O)O 85340200 QOEPKTPFJJKYJK-LBPRGKRZSA-N 245.282 0.417 30 40 BCEB CCC1(C)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 12418965 ISARNQWKABTJEY-UZRSXYIYSA-N 205.217 0.339 30 40 BCEB N#Cc1ccccc1N1CCN(CCO)CC1 15525283 IBYFYUBWFHKKCS-UHFFFAOYSA-N 231.299 0.673 30 40 BCEB CC(=O)NC1=CC(=O)c2ccc(C=O)nc2C1=O 28641264 WPDTVUVXWYWPKA-UHFFFAOYSA-N 244.206 0.293 30 40 BCEB Cc1cc(N)nc(N2CCOCC2)c1C#N 19827522 FWNDTGYTWVYSJZ-UHFFFAOYSA-N 218.260 0.681 30 40 BCEB C=CCNC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 95350784 JMMTUVFDAVPVHZ-MRVPVSSYSA-N 232.305 0.001 30 40 BCEB CCOC(=O)[C@]1(C#N)C[C@H]1S(=O)(=O)CC 217964450 DSBURDYJNOOVTB-APPZFPTMSA-N 231.273 0.266 30 40 BCEB C=CCNC(=O)[C@@H]1CCCN(C(C)=O)C1 70244557 SFSAQFRBLCLJIT-SNVBAGLBSA-N 210.277 0.547 30 40 BCEB C#CCNC(=O)c1cccnc1-n1cncn1 42655575 HZAYDONDVRISRH-UHFFFAOYSA-N 227.227 0.025 30 40 BCEB N#C[C@H]1C(=O)NC(=S)N[C@@H]1c1ccco1 17124981 GSWPIGZIDIXRMA-VDTYLAMSSA-N 221.241 0.465 30 40 BCEB N#Cc1[nH]c(=O)n(-c2ccccc2)c1N 1638897 CXDMRPFOYQEPAN-UHFFFAOYSA-N 200.201 0.619 30 40 BCEB CC[C@@H](CC#N)N[C@H](C)CS(C)(=O)=O 81901106 LDWOHVUGCFYUIS-BDAKNGLRSA-N 218.322 0.701 30 40 BCEB C#CCOC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 35366103 MVLXYYBXGPWHBX-KATARQTJSA-N 220.224 0.686 30 40 BCEB CN(c1ccccc1C#N)S(C)(=O)=O 38540330 YGLLSQHKTQOHIF-UHFFFAOYSA-N 210.258 0.954 30 40 BCEB in-vitro C=C1C[C@@H](CO)C[C@@]1(CN)S(=O)(=O)CC 96532393 BAWKIAYJNWBTLK-ZJUUUORDSA-N 233.333 0.077 30 40 BCEB CN(C)C(=NCCC(C)(C)O)N(C)C 252480022 BSBCGCQJSQPYLK-UHFFFAOYSA-N 201.314 0.627 30 40 BCEB C=C[C@@H]1C[C@]1(N)/C(O)=N/S(=O)(=O)C1CC1 91252830 VGHBWKACJXNKAF-HZGVNTEJSA-N 230.289 0.339 30 40 BCEB in-vitro CCCCC1[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 15858194 MBMIGLAJQQPIDK-CBLAIPOGSA-N 219.244 0.729 30 40 BCEB C#Cc1cccc(NCC(=O)NC(N)=O)c1 12528257 FEUSWQXASCNKLH-UHFFFAOYSA-N 217.228 0.275 30 40 BCEB CS(=O)(=O)/N=C(\O)CC[C@@H]1CCCO1 69539638 UEZVPAXBUAPPAP-ZETCQYMHSA-N 221.278 0.862 30 40 BCEB N#Cc1ccnc(OC2COCOC2)c1 67802483 QDAQUUWMRUTLPK-UHFFFAOYSA-N 206.201 0.705 30 40 BCEB C#CCNC(=O)Cn1cnc2sccc2c1=O 19351814 CWMPMWQYMLENGV-UHFFFAOYSA-N 247.279 0.207 30 40 BCEB N/C(=N\N=C(/N)C(F)(F)F)C(F)(F)F 5409947 MLFPPBBRUBCZBY-UHFFFAOYSA-N 222.092 0.740 30 40 BCEB C#CCOc1ccc(/C=C2\NC(=O)NC2=O)cc1 4591993 QRXPKHHRHINWSQ-FLIBITNWSA-N 242.234 0.879 30 40 BCEB C1[C@@H]2[C@H]3O[C@@H]3[C@@H]1C13OC21[C@@H]1C[C@@H]3[C@H]2O[C@@H]21 100973466 YXKLDQKIAJPXQL-VNEBVNSCSA-N 204.225 0.328 30 40 BCEB CN(CCC#N)S(=O)(=O)NC1CCCCC1 27973210 VPCXGEIWKLBLKY-UHFFFAOYSA-N 245.348 0.999 30 40 BCEB O=[N+]([O-])c1ccccc1OCC#CCO 4127699 KANPGLBPPPMHCT-UHFFFAOYSA-N 207.185 0.969 30 40 BCEB C=C(Cl)CN1C[C@@H](O)C[C@H]1C(=O)OC 89401231 UAISBCSSZLRFMU-YUMQZZPRSA-N 219.668 0.347 30 40 BCEB O=S1(=O)NC/C(=N/O)c2sccc21 30823006 MYAHRAJJQGKKHJ-YWEYNIOJSA-N 218.259 0.218 30 40 BCEB N#Cc1cc(Br)c(=O)[nH]c1N 96515801 XUBGGUQVXHJGAU-UHFFFAOYSA-N 214.022 0.591 30 40 BCEB N#Cc1ccc(NCC(=O)N2CCCC2)nc1 14333069 UVZWTOCXIWDEFQ-UHFFFAOYSA-N 230.271 0.988 30 40 BCEB CCOC(=O)CCN(CC#N)C(=O)OCC 1721202 FPSKUUQGFKMIGL-UHFFFAOYSA-N 228.248 0.922 30 40 BCEB Cc1nc2c(C#N)cnn2c2c1CCNN2C 6921902 YUBNCHJJHUVWIG-UHFFFAOYSA-N 228.259 0.406 30 40 BCEB N#Cc1ccc(NC(=O)c2cn[nH]n2)cc1 88383548 XHRIUKNUUDTAHC-UHFFFAOYSA-N 213.200 0.929 30 40 BCEB C#CC[C@H](Nc1ccc([N+](=O)[O-])cc1)C(N)=O 91506002 RKTLNUBGODMOQU-JTQLQIEISA-N 233.227 0.884 30 40 BCEB C=C1C[C@@H](CO)C[C@]1(CO)S(=O)(=O)CC 96532378 XSLRLJSMBRQDCV-NXEZZACHSA-N 234.317 0.111 30 40 BCEB COc1ccc2c(c1)/C(=N/O)C(=O)N2C 97965281 LNBMXSKDJCUCIS-LUAWRHEFSA-N 206.201 0.850 30 40 BCEB NC(=N/O)/C(=N/O)c1nc2ccccc2[nH]1 105450576 VTMVVEXHGRUJIM-QPEQYQDCSA-N 219.204 0.488 30 40 BCEB C#CCNC(=O)c1cnn(-c2ccccc2)n1 12977756 ZMMFNJHQVSKZMC-UHFFFAOYSA-N 226.239 0.630 30 40 BCEB CCc1ccc(C(=O)O/N=C(/N)CC(N)=O)cc1 98212118 WTJDWSVZKLRJRJ-UHFFFAOYSA-N 249.270 0.553 30 40 BCEB CN1C[C@@H]2CN(c3ccc(C#N)nn3)C[C@H]2C1 706255596 OGRXOGQYENONCI-NXEZZACHSA-N 229.287 0.346 30 40 BCEB CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1cccnc1 351043 OAKPHQHMSDDDGD-JTQLQIEISA-N 248.238 0.316 30 40 BCEB biogenic N#C/C(=N\OC(=O)c1ccccc1)C(N)=O 1387270 MIDHIHBARWCZFZ-MDWZMJQESA-N 217.184 0.208 30 40 BCEB C[C@H]1CCc2c(nc(C#N)c(N)[n+]2[O-])C1 1556717 QXUCVJDVEFVHKP-LURJTMIESA-N 204.233 0.294 30 40 BCEB CC(=O)SCCNCCOCCC#N 1726568 ZBZVWJPIFOFYKA-UHFFFAOYSA-N 216.306 0.786 30 40 BCEB N#C[C@H]1CN(CCc2ccccc2)C(=O)C1=O 2045869 GBROGGSQPBFHTD-NSHDSACASA-N 228.251 0.780 30 40 BCEB C=C(C)[C@H]1C(=O)NC(=O)N(CCC)C1=O 5080838 QOMDYOZSJXSSJF-ZETCQYMHSA-N 210.233 0.667 30 40 BCEB Cc1nnc(N2CCNCC2)c(C#N)c1C 47843833 GTTUMKRQZBUTTL-UHFFFAOYSA-N 217.276 0.375 30 40 BCEB CCOc1ncccc1C(=O)NCC#N 69534945 YPLFSDAMWGGVKW-UHFFFAOYSA-N 205.217 0.734 30 40 BCEB N#CCn1nc2ccc(C(=O)O)cc2n1 107838354 FJXBPHIGWRVGBP-UHFFFAOYSA-N 202.173 0.653 30 40 BCEB CCc1nnc(N/N=C/c2ccc(F)cc2)n1N 408719964 IAECCXFDDKSRTM-VGOFMYFVSA-N 248.265 1.139 30 40 BCEB C=CCn1nnc(NC(=O)C(F)(F)F)n1 10010758 YAWMOOOJIUGCGC-UHFFFAOYSA-N 221.142 0.360 30 40 BCEB CC1=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C1 4487008 LJDWKJHVSBUOOF-SSDOTTSWSA-N 235.165 0.759 30 40 BCEB N#C[C@]1(CO)COCCN1c1ccccc1 247752373 UEGJONKALREDJU-LBPRGKRZSA-N 218.256 0.778 30 40 BCEB COCCN(C)CC/N=C(/N)N1CCCCC1 104183643 CGFRTRLTMSZCIO-UHFFFAOYSA-N 242.367 0.365 30 40 BCEB Cc1cc(CN=C(N(C)C)N(C)C)no1 225546890 KMZSQQDDMOEGAT-UHFFFAOYSA-N 210.281 0.962 30 40 BCEB N/C(=N\C1CC1)Nc1ncccc1[N+](=O)[O-] 225240689 LHJLMMRQFQAOFA-UHFFFAOYSA-N 221.220 0.879 30 40 BCEB CN(C)/C=N/C(=S)N1CCOCC1 4390199 KQLKZTZEQYEOCB-VQHVLOKHSA-N 201.295 0.193 30 40 BCEB C[C@H]1CCC[C@H](C)N1C(=O)Cn1cnc(C#N)n1 21914044 PIKVKVHNEMOXDG-UWVGGRQHSA-N 247.302 0.939 30 40 BCEB C/C(Cn1nc(C)cc1C)=N\OCC(N)=O 63456084 VWYDBLYUEJXYNW-MDWZMJQESA-N 224.264 0.378 30 40 BCEB CC(C)N(CC#CCNS(C)(=O)=O)C(C)C 85470543 FEFZWTJRUKLIJI-UHFFFAOYSA-N 246.376 0.658 30 40 BCEB Cc1ccn(CC[C@H]2CCOC2=O)c(=O)c1C#N 163867382 WXSZGDYVSNFUCV-JTQLQIEISA-N 246.266 0.982 30 40 BCEB C[C@]12NC(=O)C[N@+]1(C)CCc1ccccc12 247537286 ANAIJIRDHVVGNS-ZFWWWQNUSA-O 217.292 0.992 30 40 BCEB COC(=O)C1=CO[C@@H](C)[C@@H](C=O)[C@@H]1CC(=O)O 5103528 MQFAJBBHEYTHKF-BIIVOSGPSA-N 242.227 0.368 30 40 BCEB endogenous,in-man CC(C)(O)/C=C/C1=CC(=O)[C@@](C)(O)C[C@H]1O 13307552 MQTHRHQDRZPYGH-DMKSKQPMSA-N 226.272 0.325 30 40 BCEB biogenic,in-vitro CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2C=O)O1 14687127 VFGWJIQTAFPNQZ-HLTSFMKQSA-N 230.260 0.857 30 40 BCEB C#CCNC(=O)c1cc(=O)[nH]c2ccccc12 16050541 FMTMDFMAKVXKFX-UHFFFAOYSA-N 226.235 0.891 30 40 BCEB N/C(=N\O)c1ccc(Cn2cncn2)cc1 19512609 QJFOFOSBSAOENX-UHFFFAOYSA-N 217.232 0.421 30 40 BCEB CC1=C(C)[C@@H](N(C)C)CS(=O)(=O)O1 31769250 CQHWEDWERYTTDF-QMMMGPOBSA-N 205.279 0.571 30 40 BCEB N#Cc1ccnc(N2CC[C@H](CO)C2)c1 51886581 MZIOICMNBSKWLA-JTQLQIEISA-N 203.245 0.772 30 40 BCEB C/N=C(/NC)NCCN(C)C(=O)OC(C)(C)C 66246516 NADXXOFKESPEQL-UHFFFAOYSA-N 244.339 0.648 30 40 BCEB COc1ccc(C[S@](=O)CCO)cc1C#N 97046682 SGNXHHURVYJBFH-INIZCTEOSA-N 239.296 0.808 30 40 BCEB CCNC(=NCC1(OC)CCOCC1)NCC 97229181 XUPCOAYDQZDXCI-UHFFFAOYSA-N 243.351 0.757 30 40 BCEB CN(C)/C=C1/CCn2cnc(=O)c(C#N)c21 103657335 BFALTIZOESQQHO-VURMDHGXSA-N 216.244 0.421 30 40 BCEB O=C(O)CCCCC(=O)ON1C(=O)CCC1=O 113496731 JWUFSYXQWPXFIL-UHFFFAOYSA-N 243.215 0.239 30 40 BCEB O=C(/C(=N\O)c1ccccc1)N1CCOCC1 102506443 GOSOEBMELHFJPP-QBFSEMIESA-N 234.255 0.724 30 40 BCEB CCc1c(C)[nH]c(-n2ncc(C#N)c2N)nc1=O 26420867 ULBFQVIAFPFTJP-UHFFFAOYSA-N 244.258 0.280 30 40 BCEB C#CCN1CCC(C(=O)Nc2cnn(C)c2)CC1 49376659 OOMOOLWAGDWLQP-UHFFFAOYSA-N 246.314 0.704 30 40 BCEB C#CCNC(=O)Cn1cnc2ccccc2c1=O 18838041 UPIVMFMNOGAKDS-UHFFFAOYSA-N 241.250 0.146 30 40 BCEB C/N=C(\N)NC[C@@H](C)Oc1ccccc1OC 225420523 PPOHUEURFYWGOE-SECBINFHSA-N 237.303 0.997 30 40 BCEB CC(=O)N/C(=N/O)c1ccc([N+](=O)[O-])cc1 97447133 AGCAMDYTGNNWEQ-UHFFFAOYSA-N 223.188 0.867 30 40 BCEB C=CCN(CC=C)[C@H]1[C@@H](OC)OCC[C@H]1O 5662558 MSCBTJDGSXLOKY-UTUOFQBUSA-N 227.304 0.783 30 40 BCEB C/C(=N/Nc1nc(C(=O)O)cs1)C(=O)O 4468641 HRLVEHFRYMYMSS-OQFOIZHKSA-N 229.217 0.714 30 40 BCEB C=CCNC(=O)C(=O)NCc1cccs1 4498379 OZXBGRFTLVQBHS-UHFFFAOYSA-N 224.285 0.667 30 40 BCEB N#Cc1ccc(N2CCOCC2=O)c(C=O)c1 228952544 YEPWTTAHSNCUIB-UHFFFAOYSA-N 230.223 0.734 30 40 BCEB C#CCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 45906289 MEGRFAFXBRTKOZ-SNVBAGLBSA-N 234.299 0.527 30 40 BCEB COC1=C(OC)C(=O)C(OC)=C(OC)C1=O 1598428 NGVNNMUSBYNCMR-UHFFFAOYSA-N 228.200 0.147 30 40 BCEB C=CCNc1nnc(SCC(N)=O)s1 5784957 QTXWSOHCEPZPFF-UHFFFAOYSA-N 230.318 0.713 30 40 BCEB O=C1NC(=O)c2c(C[C@H]3CO3)cccc21 35923713 GZPUHNGIERMRFC-ZETCQYMHSA-N 203.197 0.512 30 40 BCEB Cc1nc(/N=C(\O)[C@H]2CCCO2)n(C)n1 97374398 NAFFRXRQDDHOFP-SSDOTTSWSA-N 210.237 0.891 30 40 BCEB Cc1cc(C(=O)n2ncc(C#N)c2N)no1 71921050 DSVPQPUGVBZERW-UHFFFAOYSA-N 217.188 0.322 30 40 BCEB O=C(NO)/C(CC(=O)c1ccccc1O)=N/O 17142028 RGBIMROYOCKPCU-YRNVUSSQSA-N 238.199 0.301 30 40 BCEB CN(C)C(=O)[C@@H](C#N)c1cc(Cl)ncn1 165681939 NQSZPTXBUJLCRP-LURJTMIESA-N 224.651 0.825 30 40 BCEB N#CCN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 3572831 UPSRDWIJWUBGSV-CYBMUJFWSA-N 241.250 0.903 30 40 BCEB CCN1C(=O)/C(=N\NC(=N)N)c2ccccc21 13131935 LXSOLMJTVLVVGL-ZROIWOOFSA-N 231.259 0.240 30 40 BCEB CN(CCO)c1ccccc1/C(N)=N/O 37899361 YMORBTHPHKCZKD-UHFFFAOYSA-N 209.249 0.210 30 40 BCEB CC(=O)Nc1ccc(/C=N/N=C(N)N)cc1 5431618 XQMLIGODZVLSJZ-AWNIVKPZSA-N 219.248 0.252 30 40 BCEB O=C(C[C@@H]1Sc2ccccc2NC1=O)NO 126410 UKDWCJNGBPZOBU-QMMMGPOBSA-N 238.268 0.995 30 40 BCEB CN/C(N)=N/CCCc1nc(C(C)C)no1 76105355 UIUVRHSFHHPECK-UHFFFAOYSA-N 225.296 0.660 30 40 BCEB N#C[C@@]1(CO)COC[C@H](Cc2ccccc2)N1 306145581 JDKPUWBOTNAHSE-QWHCGFSZSA-N 232.283 0.472 30 40 BCEB C=CCNC(=O)NCC1CCC(C(N)=O)CC1 97012040 HAIAMQQNTGPFOF-UHFFFAOYSA-N 239.319 0.763 30 40 BCEB Cc1n[nH]c(=O)n(/N=C\c2ccccc2)c1=O 37245761 HUEARTXVSKPDQM-GHXNOFRVSA-N 230.227 0.122 30 40 BCEB C=C1C[C@H](CO)C[C@@]1(CO)S(=O)(=O)CC 96532380 XSLRLJSMBRQDCV-UWVGGRQHSA-N 234.317 0.111 30 40 BCEB C=C(C)CN(CC(=C)C)c1nc(N)nc(N)n1 1673376 QTHXQXOABBSLKO-UHFFFAOYSA-N 234.307 0.995 30 40 BCEB Cn1nnnc1S[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965775 BLTFCELJRBGDBR-ZFIOFABBSA-N 239.304 0.931 30 40 BCEB N#CCCn1nnc(-c2ccc(C(N)=O)cc2)n1 12804066 NVGGSFIWNWTTKO-UHFFFAOYSA-N 242.242 0.353 30 40 BCEB CC1=C(C)[C@@H](N2CCOCC2)CS(=O)(=O)O1 31769252 VUISNAZBZKLQAD-JTQLQIEISA-N 247.316 0.341 30 40 BCEB CC(=N/O)/C(=N/O)C(=N/O)/C(C)=N\O 103768494 OXXDUKPWJDYWIP-SAWQFKBRSA-N 202.170 0.347 30 40 BCEB C/N=C(\N)NCCc1ccc(OC)cc1 52019435 ZSMZTIUOSYTANS-UHFFFAOYSA-N 207.277 0.772 30 40 BCEB N#C/C(=N\OCC(=O)c1ccccc1)C(N)=O 25560285 GSLFIQYHFWJJHB-NTEUORMPSA-N 231.211 0.251 30 40 BCEB N#C[C@@H]1CN(C2CCCCC2)C(=O)C1=O 5413345 OBJLPMVDZIWNDR-MRVPVSSYSA-N 206.245 0.870 30 40 BCEB CC(C)(C)c1n[nH]c2c(C#N)c(N)nn2c1=O 100212677 SQDXDBTVPBBKDI-UHFFFAOYSA-N 232.247 0.169 30 40 BCEB COc1ccc([C@]2(C=O)CN(C)CN2)cc1 19319495 PWVNKDRIXJYUGQ-GFCCVEGCSA-N 220.272 0.582 30 40 BCEB C#CCN(CC#CC)Cc1nnnn1CCC 96441521 BLVRYKOSCJZMNL-UHFFFAOYSA-N 231.303 0.542 30 40 BCEB C=CCN(C=O)[C@]1(C)CCS(=O)(=O)C1 217408638 HJXARNANDRBRNC-SECBINFHSA-N 217.290 0.208 30 40 BCEB C=CC[C@@H](C(=O)NC[C@@H](O)CO)c1ccccc1 1558673194 ROJGOEKQUVNGBD-CHWSQXEVSA-N 249.310 0.816 30 40 BCEB C=C(C)CN/C(N)=N\CCOCCOC 69947842 BVGCEGWHXDOWHS-UHFFFAOYSA-N 215.297 0.130 30 40 BCEB COc1ccccc1OCC(=O)NCC#N 19887554 UEGPUCWRDXNMIZ-UHFFFAOYSA-N 220.228 0.714 30 40 BCEB COc1ccc2c(c1)/C(=N/NC(=N)N)CCO2 19851047 ZFYNXIFWNUPCHE-NTEUORMPSA-N 234.259 0.665 30 40 BCEB CC(=O)/C(=N\O)C(=O)NCc1ccccc1 16957384 BJWSFOYDUYUSMM-JLHYYAGUSA-N 220.228 0.722 30 40 BCEB N#CCCN1CCN(C(=O)[C@H]2CCCO2)CC1 20180929 ZVUXXEZAMPLYGO-LLVKDONJSA-N 237.303 0.223 30 40 BCEB C=CCOC(=O)[C@H](C)OC(=O)[C@@H](C)O 1688317 CPKMYVLHYLGADM-RQJHMYQMSA-N 202.206 0.028 30 40 BCEB CN1C2=NC(=O)NC(=O)[C@@]23O[C@H]3c2ccccc21 5486879 QCOGKNRWYKTGHU-UFBFGSQYSA-N 243.222 0.595 30 40 BCEB CN(C)c1nc(N)c(C#N)c(CC#N)c1C#N 23479854 GCZMWBMEDNNMGG-UHFFFAOYSA-N 226.243 0.539 30 40 BCEB N/C(=N\O)c1ccc(N2CCNCC2)cc1 84847021 IWRIWCGOFIEEIB-UHFFFAOYSA-N 220.276 0.191 30 40 BCEB N#CCC(=O)N1CCOCC(F)(F)C1 292121028 KWURCHQLDUYKQQ-UHFFFAOYSA-N 204.176 0.394 30 40 BCEB CC(=O)O[C@@](C)(C#N)[C@](C)(C#N)OC(C)=O 1555572 ODMLQGXZVITTTE-UWVGGRQHSA-N 224.216 0.677 30 40 BCEB CSC(=S)N/N=C\C(C)=N\NC(=N)N 104191973 IMGRRXYLKYLXEB-INWPEIIHSA-N 232.338 0.069 30 40 BCEB O=C1C[C@H](C(=O)/C=C/c2ccco2)C(=O)N1 604970820 BERSEBSQLAFBMZ-MPJRPATESA-N 219.196 0.525 30 40 BCEB Nn1cnnc1N/N=C/c1ccccc1C(=O)O 16449067 MJZNJVCIUZZBNS-LFYBBSHMSA-N 246.230 0.136 30 40 BCEB CC(C)(C)OC(=O)N1CCN(C[C@H]2CO2)CC1 26898669 XDRGUPXMFDJOFK-JTQLQIEISA-N 242.319 0.938 30 40 BCEB C=CC[N+](C)(C)CCCNC(=O)/C=N\O 13119657 QIQYPPKHFVVFDS-UHFFFAOYSA-O 214.289 0.215 30 40 BCEB C#CCNC(=O)[C@@H]1CCCN(c2ncccn2)C1 6780268 WYFASIVSCRROPW-LLVKDONJSA-N 244.298 0.442 30 40 BCEB COc1cc(/C=N/NC(=N)N)cc2c1OCO2 7929789 XZTZIEZYKGTICM-YIXHJXPBSA-N 236.231 0.241 30 40 BCEB Cc1ccc(/C(N)=N/O)c(=O)n1C(C)C 22121624 WJWFFNSFBVPFJB-UHFFFAOYSA-N 209.249 0.832 30 40 BCEB C#CCNC(=S)N/N=C(/C)c1ccccn1 5648291 MWYUXHHRPMWTPV-ZROIWOOFSA-N 232.312 0.903 30 40 BCEB Cc1ccn(CN2CCCCC2=O)c(=O)c1C#N 163833681 JVJMGQXVLVSADY-UHFFFAOYSA-N 245.282 0.998 30 40 BCEB CNC(=O)COc1ccc(C#N)cc1OC 5629710 AOMVTKIVEZZOJN-UHFFFAOYSA-N 220.228 0.692 30 40 BCEB N#Cc1cc(NN)c([N+](=O)[O-])cc1C#N 5756601 VBVAZTVVFJNIGP-UHFFFAOYSA-N 203.161 0.624 30 40 BCEB N#Cc1ncn(CC(=O)Nc2cccc(F)c2)n1 12791994 QAVQZTAPVXSRRQ-UHFFFAOYSA-N 245.217 0.928 30 40 BCEB C=C(C)CN(C)C[C@H]1CCS(=O)(=O)C1 89914040 DEAVBWOHEIREQB-SNVBAGLBSA-N 217.334 0.929 30 40 BCEB Cc1cc(C)c(C#N)c(N2C[C@H](O)[C@H](O)C2)n1 95977456 KLTBQXSOZZZGRV-PHIMTYICSA-N 233.271 0.112 30 40 BCEB C[C@]12CO[C@@]3(C(=O)NO)/C(=N\O)[C@@H]1CC[C@@]23C 217594383 VTWGCEQOZFIAIK-RTVQTQKBSA-N 240.259 0.527 30 40 BCEB COc1ccccc1N1C(=O)[C@H](OC)[C@H]1C=O 218280518 RJCUFNZQIDAMIY-MWLCHTKSSA-N 235.239 0.624 30 40 BCEB C#C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O 242728132 YUUGMKJVMRILGT-CPCISQLKSA-N 225.244 0.988 30 40 BCEB C=C(C)Cn1ccn(C2CC2)c(=O)c1=O 1775973025 CYFXHMMIQJBLHQ-UHFFFAOYSA-N 206.245 0.921 30 40 BCEB CC(C)C/C=N/N(C)c1cc(=O)n(C)c(=O)[nH]1 4703180 QHKXBKDDSGHXCB-WUXMJOGZSA-N 238.291 0.542 30 40 BCEB COC(=O)c1cc(=O)nc(CC#N)s1 6169665 VQSKQHKAMSDWBN-UHFFFAOYSA-N 210.214 0.356 30 40 BCEB C=CCOc1nc(N)nc(OCC=C)n1 1586455 OUGJECRAPQJFKV-UHFFFAOYSA-N 208.221 0.583 30 40 BCEB CCOS(=O)(=O)c1cccc(N)c1 20155332 GQEYYGJRBJFDRG-UHFFFAOYSA-N 201.247 0.994 30 40 BCEB C=CCNS(=O)(=O)c1ccc(OCC)nc1 96500790 LUROCYJWSQSYIF-UHFFFAOYSA-N 242.300 0.945 30 40 BCEB N/C(=N/CCc1ccccn1)N1CCOCC1 104153106 ZQLCWFXMWAHYCN-UHFFFAOYSA-N 234.303 0.271 30 40 BCEB N/C(=N\CCCCN1CCOCC1)NC1CC1 161510418 ITEXNGIWZCDVBP-UHFFFAOYSA-N 240.351 0.166 30 40 BCEB CCOC(=O)C[N+]12CCC(CC1)[C@H](O)C2 2313272 UZURCTINMCTKMM-SQLBVSGCSA-N 214.285 0.151 30 40 BCEB O=C1C=C(NCCCO)C(=O)c2ccccc21 100253607 QLEVUZYGUXWUKW-UHFFFAOYSA-N 231.251 0.922 30 40 BCEB O=C1CCNC2=C1C(=O)c1ccccc1C2=O 1563859 GLPHSRXQFGJPJC-UHFFFAOYSA-N 227.219 0.882 30 40 BCEB C=CCOC(=O)COCC(=O)OCC=C 1577279 OUJKULZFRNPRHO-UHFFFAOYSA-N 214.217 0.461 30 40 BCEB C=CCN1C[C@@H](C(=O)CC(=O)OC)CC1=O 48622948 SWSSJIMWRYSQMF-QMMMGPOBSA-N 225.244 0.153 30 40 BCEB CC(C)(C)OC(=O)[C@@H]1CC(=O)N(O)C1 521398859 PNMVWUIRCTWGQZ-ZCFIWIBFSA-N 201.222 0.566 30 40 BCEB CN(C)C[C@H]1CN(c2ccc(C#N)cn2)CCO1 69773532 YYWXICOFTGVSRN-LBPRGKRZSA-N 246.314 0.720 30 40 BCEB C=CCNc1c2c(nc3nnnn13)CCCC2 5000464 ZSGBOAMRFOYKHN-UHFFFAOYSA-N 230.275 0.996 30 40 BCEB CCC(=O)N[C@H](C(=O)O)C(C)(C)S 5497121 TWKJITOBPBTHJR-ZCFIWIBFSA-N 205.279 0.674 30 40 BCEB N#Cc1c(-c2ccc(F)cc2)[nH]c(=O)[nH]c1=O 95562722 PYZXRFSLIDXXCS-UHFFFAOYSA-N 231.186 0.741 30 40 BCEB C=CCN(CC=C)C(=O)c1nn(C)cc1C(=O)O 20616230 BPLKUYNJRIUYJO-UHFFFAOYSA-N 249.270 0.933 30 40 BCEB COc1ccc(C(=O)C=C2NCCN2)cc1 1614246 KMMOBWZLBOXOME-UHFFFAOYSA-N 218.256 0.912 30 40 BCEB C/C(=N\NC(=S)NN)c1ccccc1 19926198 ZAVOABCZSQBTGB-KPKJPENVSA-N 208.290 0.748 30 40 BCEB C#CCC(C)(C)OC[C@@H](O)CN1CCOCC1 28295225 ZRILRZFHEHGZJH-LBPRGKRZSA-N 241.331 0.498 30 40 BCEB CC(C)Cc1nc(Cn2cnc(C#N)n2)no1 31446709 YMQREEVFODUZJU-UHFFFAOYSA-N 232.247 0.780 30 40 BCEB COC(=O)c1ccccc1/N=N\[C@H](C#N)C(N)=O 100435736 GPDGSGCJLSVADY-IRUFBXEESA-N 246.226 0.934 30 40 BCEB CCOC(=O)/C(=C\N(C)C)C(=O)C1CC1 115034636 YRPHQFNJRONNNY-CLFYSBASSA-N 211.261 0.974 30 40 BCEB CONc1nc(NC(C)C)nc(OCC#N)n1 2288993 ZLGVCTNYSBLAOX-UHFFFAOYSA-N 238.251 0.568 30 40 BCEB N#Cc1cccc(C(=O)Nn2cnnc2S)c1 28820157 WJBBLADXTSYJJS-UHFFFAOYSA-N 245.267 0.822 30 40 BCEB C/C(C[C@H]1C[C@@H](C)OC1=O)=N\NC(N)=S 13496489 SONUJDJSQFKHDW-MSOVROAOSA-N 229.305 0.537 30 40 BCEB N#CCOc1ccccc1P(=O)(O)O 9418958 PGCYHXQVNNACMA-UHFFFAOYSA-N 213.129 0.392 30 40 BCEB C=CCN/C(=N\C)NCCn1cccn1 195529946 LDXOQTNTGRUKAC-UHFFFAOYSA-N 207.281 0.234 30 40 BCEB COC(=O)c1ccnc(OC)c1CC#N 36533239 YZYRLZZIWWYORV-UHFFFAOYSA-N 206.201 0.943 30 40 BCEB C[C@H](OC(=O)/C=C/c1ccccc1C#N)C(N)=O 11186199 DTCXVOJNHNSJKT-UCUJLANTSA-N 244.250 0.988 30 40 BCEB O=C1c2ccccc2C(=O)N1OC[C@@H]1CO1 1388415 AOUBDBUFQAQAMW-ZETCQYMHSA-N 219.196 0.613 30 40 BCEB CN(C)/C=N/c1c(C(N)=O)nc2ccccn12 5728202 HWXBUPOISWQZIY-NTUHNPAUSA-N 231.259 0.655 30 40 BCEB C=CCO[C@@H](C)C(=O)N[C@H](C)C(=O)OCC 68882185 OCLCOVAWERNXNQ-BDAKNGLRSA-N 229.276 0.645 30 40 BCEB CCN(CC)C(=O)[C@@H]1CCCN(C[C@H]2CO2)C1 242723210 YGUBCZRDZZKDSF-NEPJUHHUSA-N 240.347 0.966 30 40 BCEB CCNC(=NCc1ccnn1C)NCC 225527991 VHDDDONTTNWTIA-UHFFFAOYSA-N 209.297 0.495 30 40 BCEB O=S1(=O)CC[C@H](/N=C/c2ccncc2)C1 5906243 COWLRLPULFXIDY-QVIVLVACSA-N 224.285 0.688 30 40 BCEB CCOC(OCC)/C(C)=N\NC(N)=S 17378183 DSLNLFNHXKPNBN-POHAHGRESA-N 219.310 0.595 30 40 BCEB C=C(C)CNC(=S)NN1CCOCC1 6262228 ZHCFXACVBMTZKB-UHFFFAOYSA-N 215.322 0.274 30 40 BCEB C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccco1 14144149 LMELAELXUIHSCD-MRVPVSSYSA-N 245.242 0.620 30 40 BCEB O=C1CN[C@@H](c2ccc([N+](=O)[O-])cc2)N1O 31672364 CFFVILAHGOZRQM-SECBINFHSA-N 223.188 0.414 30 40 BCEB N/C(=N\O)c1ccccc1N1CC[C@@H](O)C1 42783821 ZLYAUUUSLHELCB-MRVPVSSYSA-N 221.260 0.352 30 40 BCEB N#Cc1ccc([C@@H]2NC(=O)NC2=O)cc1 60392912 GHNRMCDLJSFZLW-QMMMGPOBSA-N 201.185 0.439 30 40 BCEB CC(C)(C)C(=O)[C@@H]1[C@]2(C#N)C(=O)N=C(N)[C@]12C#N 105685601 CEAUOTALZQQKAH-HQDFOZKBSA-N 244.254 0.149 30 40 BCEB CN1CC[C@@H]2C3=CC(=O)C(=O)C=C3N(C)[C@@H]21 256049830 BQPQTXKDVSKPDJ-KRTXAFLBSA-N 218.256 0.172 30 40 BCEB C=CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 103446852 NITHXOHEXGCRMN-HXFLIBJXSA-N 205.213 0.111 30 40 BCEB N#Cc1ccc(NCc2nccc(N)n2)nc1 79111670 RLNVVLWODVQSQC-UHFFFAOYSA-N 226.243 0.938 30 40 BCEB N#Cc1ncc(NC(=O)C(F)(F)F)cn1 95725473 ALSRVWRROVKLQE-UHFFFAOYSA-N 216.122 0.849 30 40 BCEB COC(=O)/N=C/CC[C@H](O)NC(=O)OC 17126572 BSRKTWQRGGUYTG-HOITVRGQSA-N 218.209 0.278 30 40 BCEB C=CCN(CC=C)[C@@H]1[C@@H](OC)OCC[C@H]1O 5662560 MSCBTJDGSXLOKY-WOPDTQHZSA-N 227.304 0.783 30 40 BCEB CCN(Cc1ccccc1C#N)C(=O)CN 37823054 MZXXYAALBVIOOX-UHFFFAOYSA-N 217.272 0.865 30 40 BCEB N#Cc1nccnc1OCC1CCNCC1 54378957 KHIZWMLUCIPPAO-UHFFFAOYSA-N 218.260 0.727 30 40 BCEB Cc1ccc(/C(N)=N/O)c(=O)n1CC(C)C 89263154 JNJNHZYAHIPOSQ-UHFFFAOYSA-N 223.276 0.907 30 40 BCEB C=CCn1c(S)nnc1-c1cn(C)nn1 1775968677 KRHVRZKWPJSYRW-UHFFFAOYSA-N 222.277 0.548 30 40 BCEB C=CCO[C@@H]1CN(c2ncccn2)[C@@H]2COC[C@H]12 2055718031 WQYPTZRMMDZJIT-QJPTWQEYSA-N 247.298 0.883 30 40 BCEB C=CCOC(=O)C[C@@H](O)C(=O)OCC=C 1687992 YLTDNYQTDYMOBH-MRVPVSSYSA-N 214.217 0.196 30 40 BCEB C=CCn1c(=O)[nH]c(O)c(C(=O)CC)c1=O 9190170 GQXQVGFEMFHBEA-UHFFFAOYSA-N 224.216 0.021 30 40 BCEB N/C(=N\[N+](=O)[O-])NCCc1ccccc1 31429819 ZVGFFVGTLFFSLK-UHFFFAOYSA-N 208.221 0.325 30 40 BCEB COc1cccc(/C=N\NC(N)=S)c1 33287712 FRKKQKDSWAUADS-WDZFZDKYSA-N 209.274 0.862 30 40 BCEB O=C(/C=N/O)Nc1ccccc1[N+](=O)[O-] 101045497 WDQNNIVHSKMKSH-WEVVVXLNSA-N 209.161 0.993 30 40 BCEB CCCCCCCNC(=O)C(=O)NCCOC 103768668 NQLURXXIODMETJ-UHFFFAOYSA-N 244.335 0.836 30 40 BCEB COc1cncc(C(=O)N2CC[C@@H]3O[C@H]3C2)c1 242538935 JINKYGBEKUVRAV-QWRGUYRKSA-N 234.255 0.704 30 40 BCEB C[C@]1(O)CC(=O)ON1C(=O)c1ccccc1 3160702 KFCSLTIUHINNCZ-NSHDSACASA-N 221.212 0.699 30 40 BCEB O=C1OCCN1/N=C\c1ccc([N+](=O)[O-])o1 7997571 PLHJDBGFXBMTGZ-UITAMQMPSA-N 225.160 0.974 30 40 BCEB world CC[C@@H](CC#N)N[C@@H](C)CS(C)(=O)=O 81901104 LDWOHVUGCFYUIS-IUCAKERBSA-N 218.322 0.701 30 40 BCEB CCNc1nnc([C@@H](C#N)NC(C)=O)s1 35681781 JIRAYQSIJAQMNB-ZCFIWIBFSA-N 225.277 0.671 30 40 BCEB COC(=O)Cn1cc(C#N)c(Br)n1 218296060 YKIIZMRXSWZKEG-UHFFFAOYSA-N 244.048 0.690 30 40 BCEB N#Cc1ccnc(N2CC[C@](F)(C(N)=O)C2)c1 1888835133 XNCLLKNUKPBYJM-LLVKDONJSA-N 234.234 0.357 30 40 BCEB CCOC(=O)c1cnc2c(C#N)cnn2c1O 5644793 JEYADXADCZBKKB-UHFFFAOYSA-N 232.199 0.483 30 40 BCEB CCOC(=O)C/C(C)=N/N(C)C(=S)NC 5315294 GFLQZSQFINGYJX-YRNVUSSQSA-N 231.321 0.752 30 40 BCEB N=C(N)N/N=C\c1cc(Cl)ccc1O 64585757 JHAWOOHRWJYHGO-QCDXTXTGSA-N 212.640 0.863 30 40 BCEB CN1CCN(c2ccc(C#N)cn2)CC1=O 84203461 ZLBVMBJFMTUTOR-UHFFFAOYSA-N 216.244 0.232 30 40 BCEB CNS(=O)(=O)c1ccc(C#CC(=O)O)cc1 85396944 SCUKBXIHPNKHEB-UHFFFAOYSA-N 239.252 0.031 30 40 BCEB O=C(c1ccncc1)N1CC[C@H]2O[C@H]2C1 95097616 NLPAXPDQARUXJV-ZJUUUORDSA-N 204.229 0.695 30 40 BCEB CSc1nn(C)c2ncn(CCC#N)c(=O)c12 95398376 ZXGOQWPZLJGXDL-UHFFFAOYSA-N 249.299 0.766 30 40 BCEB C=CCCS(=O)(=O)N1CCC[C@H](CO)C1 95432870 DZIGBPANEGKSLK-JTQLQIEISA-N 233.333 0.597 30 40 BCEB COC(=O)C[C@@H]1CN(CCC#N)CCO1 96455371 FETPCUWJZBBOQU-SECBINFHSA-N 212.249 0.164 30 40 BCEB C[C@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 3168820 JKMFQMQYCPQMIW-FZMZJTMJSA-N 247.294 0.852 30 40 BCEB C#CCNC[C@H](O)COCc1ccc(OC)cc1 25561996 AKLCUOFKFGHGQD-ZDUSSCGKSA-N 249.310 0.796 30 40 BCEB C=CCNC(=O)N[C@H](C(=O)O)C(C)C 2430769 KMURLFZNLYEABQ-ZETCQYMHSA-N 200.238 0.581 30 40 BCEB N#CCCNC[C@@H]1CN(C2CC2)CCO1 69590100 UUEYDHIUCCTLJH-LLVKDONJSA-N 209.293 0.353 30 40 BCEB C(=N/Nc1ccc2nncn2n1)\c1ccncc1 5997918 RCSGVOJGJRMWFO-NTUHNPAUSA-N 239.242 0.965 30 40 BCEB CCOC(=O)[C@@H](CC=O)C(=O)C(F)(F)F 526059818 OBQDPKVGPCABAD-YFKPBYRVSA-N 226.150 0.886 30 40 BCEB C#CCNC(=O)[C@@H]1Cc2ccccc2C(=O)O1 83812618 MLPACTUFWIJZPE-NSHDSACASA-N 229.235 0.518 30 40 BCEB CC#CC(=O)NCc1ccc(-n2ccnc2)nc1 669385415 XWLHALIHWXMZPG-UHFFFAOYSA-N 240.266 0.907 30 40 BCEB CN/C(=N/C1CC1)N(C)Cc1cnn(C)c1 95397536 QUWDCBPRUUVJSH-UHFFFAOYSA-N 221.308 0.590 30 40 BCEB CC/C(=C\C(=N\O)C(N)=O)[C@@H](C)[N+](=O)[O-] 15205009 MZAGXDHQGXUDDX-FGCOBAPNSA-N 215.209 0.304 30 40 BCEB Cc1ccc2[nH]c(N=C3NC(=O)C(=O)N3)nc2c1 2170468 YHBQXDGSISBXPD-UHFFFAOYSA-N 243.226 0.105 30 40 BCEB C[C@@H](OC(=O)CCc1ccc(C#N)cc1)C(N)=O 12956094 LAYYSYQVAXVCKS-SECBINFHSA-N 246.266 0.908 30 40 BCEB CCOC(=O)O/N=C(\N)c1cccnc1 32918896 XYQVZQVPCVUCJO-UHFFFAOYSA-N 209.205 0.875 30 40 BCEB C[C@@H](C#N)CNC(=O)N1CC[C@@H](O)C(C)(C)C1 336500035 YALCTKAKVFHPBV-VHSXEESVSA-N 239.319 0.948 30 40 BCEB C=CCNC(=S)N[C@@H]1CCCC[C@@H]1O 16138382 BYLRTBFLLJNYKG-BDAKNGLRSA-N 214.334 0.940 30 40 BCEB N#CC1(C#N)[C@@H](C(N)=O)[C@@H]1c1cccnc1 1235147 AITDDEFWHXCIGF-DTWKUNHWSA-N 212.212 0.314 30 40 BCEB C[n+]1c(/C=N/NC(N)=S)ccc2ccccc21 1567118 OEMRNBXUONTWIL-UHFFFAOYSA-O 245.331 0.831 30 40 BCEB CCOC(=O)[C@H](N)Cc1ccc(C#N)cc1 34504065 WWPHXHXFZDVVKD-LLVKDONJSA-N 218.256 0.991 30 40 BCEB O=CCn1cc(I)cn1 34926087 WICKMWAZJVJLRM-UHFFFAOYSA-N 236.012 0.687 30 40 BCEB CC(=O)N1CCN(c2ccnc(C#N)c2)CC1 61814855 LCSSBKVBGBFUEO-UHFFFAOYSA-N 230.271 0.622 30 40 BCEB CSc1nc(O)n2ncc(C#N)c2n1 95627125 RYIIAUBHJQEDEB-UHFFFAOYSA-N 207.218 0.423 30 40 BCEB CS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccccc1 96524629 KYPVJPBKHMIRRR-YHTNPHCKSA-N 243.284 0.270 30 40 BCEB N#C[C@]12C(=N)NC(=O)[C@]1(C#N)[C@@H]2c1ccccc1 104073308 GHYMUJRXUHALNR-ICCXJUOJSA-N 236.234 0.911 30 40 BCEB Nc1nnnn1/N=C/c1cccc2nsnc12 3021185 LYJOEDDTEBGDMR-ONNFQVAWSA-N 246.259 0.142 30 40 BCEB C/C(=N/NC(=S)NN)c1ccccn1 4105282 XAHYPRWKUUNOHD-SDQBBNPISA-N 209.278 0.143 30 40 BCEB C#CCCNC(=O)c1cccn(C)c1=O 70640762 VLXLLWPBOBQLMK-UHFFFAOYSA-N 204.229 0.138 30 40 BCEB N#Cc1ccc(S(N)(=O)=O)cc1F 238624019 BBOFDZHBJLGTMR-UHFFFAOYSA-N 200.194 0.345 30 40 BCEB O=C(O)/C=N/N=c1[nH]c2ccccc2[nH]1 1647476 YIDCVQZEQVYQOL-BJMVGYQFSA-N 204.189 0.467 30 40 BCEB C#CCNC1=NC(=O)[C@@H](c2ccccc2)O1 2140929 WWTYGEPOGPVBJS-SNVBAGLBSA-N 214.224 0.863 30 40 BCEB CC(=O)N1CCN(c2cc(C#N)ccn2)CC1 19519095 VQKPYKKEBRBJOS-UHFFFAOYSA-N 230.271 0.622 30 40 BCEB in-vitro CC(C)NC(=O)CNc1ccc(C#N)cn1 24528710 BDLNMPTUYCCHSF-UHFFFAOYSA-N 218.260 0.890 30 40 BCEB NC(=S)N/N=C\c1ccc2c(c1)OCO2 32915993 XPZMHSMUMPMPMD-WCIBSUBMSA-N 223.257 0.582 30 40 BCEB COC(=O)c1ncn(-c2ncccc2C#N)n1 58438721 LKZNVTCFBMPKQE-UHFFFAOYSA-N 229.199 0.321 30 40 BCEB N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@@H]1C=C[C@@H]2CC1 102938459 FAGSLJFCHIOLDZ-FUAUIPCOSA-N 227.223 0.259 30 40 BCEB C/C(=N\O)c1nc(Br)nn1C 2299920596 VZUZPROWRZOABM-YCRREMRBSA-N 219.042 0.776 30 40 BCEB C=CCNC(=O)[C@H]1CCCN(c2cnccn2)C1 6747275 BKHNTFVODPPGED-NSHDSACASA-N 246.314 0.995 30 40 BCEB COc1cc2c(C#N)c(OC)nc(N)c2c(N)n1 19791836 PWTPNGNIVWZAAU-UHFFFAOYSA-N 245.242 0.683 30 40 BCEB CCc1nn(C)c(CC)c1CN=C(N)N 95974094 DEECXFYVOSMPMY-UHFFFAOYSA-N 209.297 0.318 30 40 BCEB COC1=C(C(C)=O)C=N[S@@](C)(=O)=C1 218807661 ADXIKZHYKUKAIT-ZDUSSCGKSA-N 201.247 0.192 30 40 BCEB O=[N+]([O-])/C(c1ccccc1F)=[N+](/[O-])O 95116278 DKHTYLDZRUNMRD-UHFFFAOYSA-N 200.125 0.749 30 40 BCEB CC(C)N(CC#N)C(=O)CNC(=O)C(C)(C)C 89869512 GSVKSHTURVXGJX-UHFFFAOYSA-N 239.319 0.909 30 40 BCEB C[N+]1(CC(=O)O)[C@H]2CC[C@@H]1CC(O)C2 1698782 GSDLAHQHQMLMHR-REMFIFCHSA-O 200.258 0.203 30 40 BCEB N#CCOc1ccccc1/C=N/Nc1nnn[nH]1 4714566 FKFWIRLPAAKMFZ-KPKJPENVSA-N 243.230 0.548 30 40 BCEB O=C[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O 6240787 CPATWONZHOZPLG-QMMMGPOBSA-N 248.263 0.249 30 40 BCEB CN(CCCOc1ccc(C#N)cc1)CC(N)=O 37268530 PLQQPFVQDWKDGI-UHFFFAOYSA-N 247.298 0.744 30 40 BCEB N#CCc1nc2c3ccccc3[nH]c(=O)n2n1 9644445 OZBVFWSRRMBTEC-UHFFFAOYSA-N 225.211 0.637 30 40 BCEB C#C[C@H](C)OC(=O)c1ccc(C(N)=O)cc1 76090896 WOWHVBUHZBIJAM-QMMMGPOBSA-N 217.224 0.964 30 40 BCEB CC(C)(C)OC(=O)Cn1cnc(C#N)n1 14143441 KTBNWIIKLLMJLF-UHFFFAOYSA-N 208.221 0.491 30 40 BCEB C#CCn1nnc2ccc(C(=O)OC)cc21 218255701 KHTMAMPYLDGQMX-UHFFFAOYSA-N 215.212 0.851 30 40 BCEB C#CC[C@@H](C)OC(=O)c1ccc(=O)n(C)c1 83785516 SPFQVHBVJMLFIN-SECBINFHSA-N 219.240 0.954 30 40 BCEB N#C[C@H]1CN(C2CCCCC2)C(=O)C1=O 2045871 OBJLPMVDZIWNDR-QMMMGPOBSA-N 206.245 0.870 30 40 BCEB N/C(S)=N/S(=O)(=O)c1ccc(N)cc1 3873929 UEMLYRZWLVXWRU-UHFFFAOYSA-N 231.302 0.202 30 40 BCEB in-man CNC(=O)CN(CCC#N)CC(C)(C)C 71916292 BZAKVQCICXIUTL-UHFFFAOYSA-N 211.309 0.994 30 40 BCEB CCn1c(C#N)cc(N)c1N1CCOCC1 225868373 WWUTURZFSKCCAZ-UHFFFAOYSA-N 220.276 0.798 30 40 BCEB N/C(=N\O)N/N=C/c1ccc2ccccc2n1 6118217 BAXPRFLTVSGJJV-NTUHNPAUSA-N 229.243 0.862 30 40 BCEB C=CCN1CCC2(C1)CN(C(=O)c1cc[nH]n1)C2 1072498685 XXJAFSORVLTEJG-UHFFFAOYSA-N 246.314 0.744 30 40 BCEB COCCn1nc(C)c(C)c(C#N)c1=O 29590928 RDSLNNKVZGMJSQ-UHFFFAOYSA-N 207.233 0.378 30 40 BCEB N#CCn1c(C(F)(F)F)ccc(C(N)=O)c1=O 10910102 QMPIITVRDRXTOV-UHFFFAOYSA-N 245.160 0.490 30 40 BCEB C=CCSc1nnc(-c2nonc2N)n1C 9667279 UWEWJVHAZKSCGW-UHFFFAOYSA-N 238.276 0.725 30 40 BCEB Cc1nc(C#N)cc(N[C@@H](C(N)=O)C(C)C)n1 308331473 KSWRHPJFJMGXJB-SNVBAGLBSA-N 233.275 0.579 30 40 BCEB C/N=C(\NC)NC[C@H]1CN2CCCC[C@@H]2CO1 90064811 LKHXPIBXTGKROG-MNOVXSKESA-N 240.351 0.035 30 40 BCEB CCOC(=O)[C@@]1(C#N)C[C@H]1CS(C)(=O)=O 96525562 KJZDAKMIYMVFMI-IONNQARKSA-N 231.273 0.124 30 40 BCEB CCn1cc(C#N)c(=O)n(CC(F)F)c1=O 78674571 XECBZSBBAZKWAU-UHFFFAOYSA-N 229.186 0.167 30 40 BCEB C=CCCN1CCO[C@H](CC(=O)OC)C1 89400685 FYLWCKJCBSJTPO-SNVBAGLBSA-N 213.277 0.826 30 40 BCEB COc1ccc(O)c(/C=N/NC(N)=S)c1 6403938 AWBINKYZMQVHJO-VZUCSPMQSA-N 225.273 0.568 30 40 BCEB CN1C(=O)/C(=N\NC(N)=S)c2ccccc21 100011971 DLGSOJOOYHWROO-WQLSENKSSA-N 234.284 0.200 30 40 BCEB in-man c1cnc2cc(N=C3NCCN3)ccc2n1 14042 PVKUNRLEOHFACD-UHFFFAOYSA-N 213.244 0.810 30 40 BCEB in-vivo N#CCC(=O)Nc1sccc1C(N)=O 12769390 DHELTGWCPWUOOJ-UHFFFAOYSA-N 209.230 0.699 30 40 BCEB in-vitro CCn1c(C#N)cc(N)c1OCCOC 225875705 LTRQZHDKJVGRLP-UHFFFAOYSA-N 209.249 0.987 30 40 BCEB C[C@@H]1C[C@@H](S(C)(=O)=O)C[C@]1(C#N)CO 96532420 DORPAMJRWFTQQS-HLTSFMKQSA-N 217.290 0.332 30 40 BCEB CC(=O)N[C@@H](CC(=O)NO)c1ccccc1 12346737 LALCEEJFYNOSGH-JTQLQIEISA-N 222.244 0.759 30 40 BCEB CC(C)C(=O)O/N=C(\N)c1ccccn1 6826772 AHBRXQZMUKORER-UHFFFAOYSA-N 207.233 0.901 30 40 BCEB Cc1cc(=O)[nH]c(/N=C(\N)N2CCC(C)CC2)n1 20344137 JOTUJXSWRPNVNP-UHFFFAOYSA-N 249.318 0.756 30 40 BCEB Nn1cnnc1N/N=C\c1ccc2c(c1)OCO2 28615453 HONWSBDTICMJHL-QCDXTXTGSA-N 246.230 0.167 30 40 BCEB O=C1C(O)=C(O)C(=O)c2c(O)ccc(O)c21 5816898 MECWRBUQZSSVHC-UHFFFAOYSA-N 222.152 0.804 30 40 BCEB biogenic,in-vitro COCC1=C([N+](=O)[O-])C(C)=NC(=O)[C@@H]1C#N 4064254 FUDSYZLJLJCJPH-ZCFIWIBFSA-N 223.188 0.304 30 40 BCEB CCOc1cc(/C=N\NC(=N)N)ccc1OC 33362297 IVDDRZAZZGSXPM-AUWJEWJLSA-N 236.275 0.911 30 40 BCEB CCCCN(C)S(=O)(=O)/N=C1/C[C@@H](C)ON1 95996972 KLFSNLWDUMBMCP-MRVPVSSYSA-N 249.336 0.675 30 40 BCEB O=C1C(O)=C(Cl)C(=O)C2=C1CCCN2 104075811 FGDSPZWMHNIZHI-UHFFFAOYSA-N 213.620 0.784 30 40 BCEB N/C(=N\C1CC1)Nc1ccc([N+](=O)[O-])cn1 225233323 MFXZHYKKNYQYJC-UHFFFAOYSA-N 221.220 0.879 30 40 BCEB N#Cc1c(Cl)cccc1S(N)(=O)=O 52908277 SLVIFRAJHNNOMS-UHFFFAOYSA-N 216.649 0.859 30 40 BCEB C=CC(=O)c1nc(C(=O)C=C)nc(C(=O)C=C)n1 101193133 KNXAXEBOUQTKIV-UHFFFAOYSA-N 243.222 0.978 30 40 BCEB C#CCO/N=C(/N)Cc1nc(C)cs1 95992774 YIKZXRPVRKVTAD-UHFFFAOYSA-N 209.274 0.916 30 40 BCEB C=CCN(C(=O)OCC)[C@@H]1CCS(=O)(=O)C1 217365158 JDKCTCNYYYZBKR-SECBINFHSA-N 247.316 0.818 30 40 BCEB N#C[C@@]1(C=O)C[C@@H]1S(=O)(=O)c1ccccc1 217973503 YYAHFFCJISUGCD-WDEREUQCSA-N 235.264 0.941 30 40 BCEB Oc1ccc(C=Nn2cncn2)c(O)c1 254501279 NPLQTZHEMFLBAA-UHFFFAOYSA-N 204.189 0.572 30 40 BCEB N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1c1ccccc1 18164094 KEIQODXQOBARKJ-ZACCUICWSA-N 239.234 0.706 30 40 BCEB CC(=O)Nc1cc(C#N)ccc1S(C)(=O)=O 57218669 DJTGDEAYWODXJC-UHFFFAOYSA-N 238.268 0.920 30 40 BCEB in-vitro O=C(CCc1nc2ccccc2[nH]c1=O)NO 38436174 UKOPUNUBDZRVND-UHFFFAOYSA-N 233.227 0.361 30 40 BCEB C#CC[C@@H](CO)Nc1ncnc2c1ncn2CC 521394496 ZUOHJYQMPKAXKE-VIFPVBQESA-N 245.286 0.642 30 40 BCEB COC(=O)/C(CC(=O)c1cccnc1)=N/O 88616762 XWTDDNYGJCQGHP-XYOKQWHBSA-N 222.200 0.658 30 40 BCEB CC#CCN[C@@H](C(=O)N1CCOCC1)C(C)C 96492101 RCZBWHBEKCUILF-GFCCVEGCSA-N 238.331 0.483 30 40 BCEB NC(N)=N/C(N)=N\CCCCc1ccccc1 6579282 BEHIHHSUSBEWBT-UHFFFAOYSA-N 233.319 0.597 30 40 BCEB CNC(=O)N(C)C(=O)c1cnc(O)c(C#N)c1 8981489 GNUJIEXOIXYPOV-UHFFFAOYSA-N 234.215 0.070 30 40 BCEB CN1CCN(c2ccc(C#N)nn2)CC1 31977343 OVSHTHBWJUVSPM-UHFFFAOYSA-N 203.249 0.100 30 40 BCEB COc1c(N)c(C#N)c(OC)c2c1OCO2 34929153 HYEGAOGIGDAUGN-UHFFFAOYSA-N 222.200 0.886 30 40 BCEB Cc1nc(N2CCN(C)CC2)ccc1/C=N/O 72224637 AJDIUTOZWHPCFY-UKTHLTGXSA-N 234.303 0.950 30 40 BCEB C=C1C[C@H](CO)C[C@]1(CO)S(=O)(=O)CC 96532382 XSLRLJSMBRQDCV-VHSXEESVSA-N 234.317 0.111 30 40 BCEB CO[C@@H]1C(=O)N(c2ccccc2F)[C@H]1C=O 218281195 JCFYIVRZPZURFE-UWVGGRQHSA-N 223.203 0.755 30 40 BCEB N#Cc1cc2c(cc1CC(=O)O)OCO2 39185979 GPLFNXWWTHGVKH-UHFFFAOYSA-N 205.169 0.914 30 40 BCEB CCOC(=O)Cc1cc(O)n2ncc(C#N)c2n1 17029390 BXPSVHWXUJVIGO-UHFFFAOYSA-N 246.226 0.412 30 40 BCEB C=CCn1nc(C)cc(C(=O)OCC)c1=O 225791241 JKSJBROGILYJFE-UHFFFAOYSA-N 222.244 0.914 30 40 BCEB COc1c(C#N)cccc1S(N)(=O)=O 238344377 DUKILHUDZOCFBI-UHFFFAOYSA-N 212.230 0.214 30 40 BCEB N#CCCCn1c(=O)c(C#N)cn(C2CC2)c1=O 42156898 JVFKACBGCPJSKH-UHFFFAOYSA-N 244.254 0.520 30 40 BCEB CC(=O)Oc1ccc(/C=N/NC(N)=S)nc1 16955524 NXYPCAZJCPMVNA-UUILKARUSA-N 238.272 0.174 30 40 BCEB N#Cc1ccnc(N2C[C@H]3C[C@H]2CO3)c1 367333576 SSRSSBPQUPYTBI-VHSXEESVSA-N 201.229 0.931 30 40 BCEB C=CCOC[C@@H](COC(C)=O)OC[C@@H]1CO1 5378745 PFBCGUUIJSVYFV-WDEREUQCSA-N 230.260 0.536 30 40 BCEB Cc1cc(C)nc(/N=C(\N)NC[C@@H]2CCCO2)n1 13610677 XYBKVXDRNYJIDD-JTQLQIEISA-N 249.318 0.808 30 40 BCEB CCc1c(C#N)c(=O)[nH]c(=O)n1-c1ccccc1 481057 PFNOXEMNKQONNM-UHFFFAOYSA-N 241.250 0.960 30 40 BCEB COc1ccc(-n2cnc(=O)c(C#N)n2)cc1 5274195 ZYSZZADKWPBWDQ-UHFFFAOYSA-N 228.211 0.508 30 40 BCEB CC(C)N1CCN(c2ncc(C#N)cn2)CC1 96511738 MPPPERKASQGWMT-UHFFFAOYSA-N 231.303 0.879 30 40 BCEB C/C(=N\NC(N)=S)c1ccc(O)cc1O 5222968 JPXZIJSSSDPDTE-VZUCSPMQSA-N 225.273 0.655 30 40 BCEB C[C@@H](Cc1ccccc1)N/C=C1/C(=O)CNC1=O 100712887 BNBOWLYASFMQFI-UVIKPUKZSA-N 244.294 0.790 30 40 BCEB COc1ccc([C@H]2NCC(=O)N2O)cc1 1707110 BVNBBAJQEMKGJU-JTQLQIEISA-N 208.217 0.515 30 40 BCEB COC1(OC)CCCC(=N\O)/C1=N/O 100496529 HLEDRWFIAGABBU-FPXDHTHPSA-N 202.210 0.820 30 40 BCEB C=C(C)CN(CCOC)[C@@H](C)C(N)=O 69538291 GOBGNBGSDGXKGS-VIFPVBQESA-N 200.282 0.385 30 40 BCEB CC#CCN1C(=O)C(=O)N(CC(C)C)C1=O 96429936 WKYGZTXISHFHGP-UHFFFAOYSA-N 222.244 0.457 30 40 BCEB O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCOCC1 100950441 LJIKQVAGGASBBC-AREUADSISA-N 210.277 0.947 30 40 BCEB C=CCNC(=O)O[C@H]1CCS(=O)(=O)C1 5290657 VUWVHNZJISXBRW-ZETCQYMHSA-N 219.262 0.086 30 40 BCEB COC(=O)[C@@H](CS)NC(=O)OC(C)(C)C 4501374 NJGIAKIPSDCYAC-ZCFIWIBFSA-N 235.305 0.983 30 40 BCEB N#Cc1ccc(NC(CO)CO)cc1Cl 83694834 OOYNOQWBLGFLSQ-UHFFFAOYSA-N 226.663 0.977 30 40 BCEB N#Cc1nccnc1NCCCN1CCOCC1 54377202 HJIOIFZCPHYJDI-UHFFFAOYSA-N 247.302 0.482 30 40 BCEB CCOC(=O)c1cc(O)nc(O)c1C#N 16687763 IOXWLMKTCKBARB-UHFFFAOYSA-N 208.173 0.541 30 40 BCEB O=C1NCCN/C1=C/C(=O)c1ccccc1 54247 RLNGHWOGDGZTQI-CSKARUKUSA-N 216.240 0.473 30 40 BCEB CCO/C(C)=N\n1c(C)nc2n[nH]cc2c1=O 1589357 BLRCKYMIRNCHES-AUWJEWJLSA-N 235.247 0.646 30 40 BCEB N#CCC(=O)Nc1cccc(C(=O)O)c1O 12650322 YPIBZYQUATZUOT-UHFFFAOYSA-N 220.184 0.943 30 40 BCEB C[C@H]1CCCCN1CC(=O)NCCC#N 12895940 SDUAWJKIWWVWGL-JTQLQIEISA-N 209.293 0.891 30 40 BCEB C#CCNC(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1 34919144 GWXRDMPIIBKHDC-LLVKDONJSA-N 248.326 0.917 30 40 BCEB N#CCC(=O)NCCNC(=O)c1ccccc1 95942138 SQWNTAXUEPFDSL-UHFFFAOYSA-N 231.255 0.446 30 40 BCEB C#CCN[C@@H](CS(C)(=O)=O)c1ccccc1 96492376 GYMKWJSYYVWGRY-LBPRGKRZSA-N 237.324 0.995 30 40 BCEB C=CCn1c(C#N)cc(N)c1N1CCOCC1 225868557 SCZVVVASGOEGOM-UHFFFAOYSA-N 232.287 0.965 30 40 BCEB CN(C)c1cc(N2CC(C#N)C2)ncn1 575608024 YBEZRDLXHKDPJJ-UHFFFAOYSA-N 203.249 0.502 30 40 BCEB C#CCCN(CCC(=O)O)CCC(=O)O 1857793878 NSTDFKWNPIDYDM-UHFFFAOYSA-N 213.233 0.261 30 40 BCEB C(\Cc1ccc2c(c1)OCO2)=N\N=C1NCCN1 6006945 FSZKAMPMVBOPGE-TVPGTPATSA-N 246.270 0.492 30 40 BCEB N#CCN(Cn1nc2ccccn2c1=O)C1CC1 58080417 YRUDEAHELLNPCX-UHFFFAOYSA-N 243.270 0.441 30 40 BCEB CC(=O)N1CCN(c2cc(C)c(C#N)cn2)CC1 72223725 BDONDZMNTAUDQE-UHFFFAOYSA-N 244.298 0.930 30 40 BCEB N#Cc1cccc(C(=O)NC[C@@H]2CO2)c1 95096934 MEDSGARJYCFBSB-SNVBAGLBSA-N 202.213 0.687 30 40 BCEB N#C[C@]1(CO)C[C@@H]2[C@@H]3CS(=O)(=O)C[C@@H]3[C@@H]2C1 242495730 GOKWKNKLYYXJHT-HQUNYVMJSA-N 241.312 0.189 30 40 BCEB COC(=O)[C@H]1C[C@@H]1C(=O)N(CCC#N)C1CC1 96416930 CSZFUAMRTTXIPI-UWVGGRQHSA-N 236.271 0.700 30 40 BCEB NC(=O)[C@@]1(c2ccccn2)O[C@H]1c1cccnc1 162580 WYPHNEBFNWCGMF-AAEUAGOBSA-N 241.250 0.929 30 40 BCEB C=CCNC(=O)C(=O)NCc1ccsc1 13724017 JCEOHNAPDFUKAZ-UHFFFAOYSA-N 224.285 0.667 30 40 BCEB N#CC1(C#N)OC(C#N)(C#N)[C@H]2OC=C[C@@H]21 480714 IKCXPIPSYGHNJP-YUMQZZPRSA-N 212.168 0.117 30 40 BCEB C#CCN1CCN(C(=O)[C@H](C)CSC)CC1 109023061 IUDXBJKOZALGOS-LLVKDONJSA-N 240.372 0.763 30 40 BCEB C#CCNC(=O)[C@@H]1COc2ccccc2O1 12973761 OKLRUACYQVUMCS-NSHDSACASA-N 217.224 0.576 30 40 BCEB C/N=C1\S[C@@H](C(=O)O)CC(=O)N1C 13116507 NWIDFNCGAHZMPM-NFUDMSOPSA-N 202.235 0.021 30 40 BCEB Cc1nccc(C/N=C(\N)N(C)C2CC2)n1 195559325 ANYDEWOAJTWJRX-UHFFFAOYSA-N 219.292 0.694 30 40 BCEB CC(C)(C)/C(=N\O)[C@@H](CO)S(C)(=O)=O 96524663 BCTWKIRYJTYNNJ-JKUJOVPDSA-N 223.294 0.268 30 40 BCEB CCCCOCC(=O)N1CCN(CC#N)CC1 73099512 BAUVGTRANYSLOD-UHFFFAOYSA-N 239.319 0.471 30 40 BCEB N#Cc1nc(N2CCCC2)nc(N2CCCC2)n1 109001 ZWWZJOQFJBLWJM-UHFFFAOYSA-N 244.302 0.944 30 40 BCEB aggregator CCOC(=O)[C@@H](C#N)C(=N)[C@@H]1C[C@H](C)OC1=O 5575222 RMJUZIWGUJLWDF-FXQIFTODSA-N 238.243 0.661 30 40 BCEB O=C1CN[C@H](c2ccc([N+](=O)[O-])cc2)N1O 17429656 CFFVILAHGOZRQM-VIFPVBQESA-N 223.188 0.414 30 40 BCEB N#CCCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 18193508 NQNYPVHKUHWNPF-UTINFBMNSA-N 216.240 0.707 30 40 BCEB N#Cc1cccnc1N1CCC[C@H](N)C1 40434838 GDYSQFGAIXZPKF-JTQLQIEISA-N 202.261 0.881 30 40 BCEB C[C@@H](CC#N)NC(=O)c1ccc[nH]c1=O 75572898 LCUWSAASIWHIEQ-ZETCQYMHSA-N 205.217 0.407 30 40 BCEB CCC1(O)CN(c2ncccc2C#N)C1 84359016 PMLWWYQVKHOASI-UHFFFAOYSA-N 203.245 0.914 30 40 BCEB O=C[C@H]1CC(=O)N(Cc2cccnc2)C1 95098434 BRWSRANXAFQOMY-JTQLQIEISA-N 204.229 0.629 30 40 BCEB CNC(=O)O/N=C(/SC)C(=O)N(C)C 1590888 KZAUOCCYDRDERY-WEVVVXLNSA-N 219.266 0.107 30 40 BCEB C#CCNC[C@@H](O)COCc1ccc(OC)cc1 25562000 AKLCUOFKFGHGQD-CYBMUJFWSA-N 249.310 0.796 30 40 BCEB CC[C@H](C)/N=C(/N)NCCCN(C)C 58185120 JURYFBAAXQDZPP-VIFPVBQESA-N 200.330 0.641 30 40 BCEB CCOC(=O)/C(Cc1ccnnc1)=N\O 102909957 XRWKXCQPDREKFI-WQLSENKSSA-N 209.205 0.412 30 40 BCEB COc1ccc(C(=O)NCC#N)cc1[N+](=O)[O-] 2801517 OFOSSEQWTBVCHC-UHFFFAOYSA-N 235.199 0.857 30 40 BCEB Nc1nnnn1/N=C/c1cccc([N+](=O)[O-])c1 3159769 AUPQXIWJLSPEHH-BJMVGYQFSA-N 233.191 0.046 30 40 BCEB C=CCN(CC=C)C[C@H](O)CNC1CC1 64875564 ITPHJGXBYUETEH-GFCCVEGCSA-N 210.321 0.773 30 40 BCEB Cc1ccc2c(c1)C(=O)[C@H](C=O)C(=O)O2 34300884 LNFCTMOYYANVEO-QMMMGPOBSA-N 204.181 0.912 30 40 BCEB N#C[C@]12C[C@]1(C#N)C(N)=N[C@]21OCCS1 100215393 XJYOKVWHZILKKR-YIZRAAEISA-N 220.257 0.198 30 40 BCEB C=C1C(=O)OCC1(C(=O)OCC)C(=O)OCC 1715460 DWTRUJZBUANZGW-UHFFFAOYSA-N 242.227 0.212 30 40 BCEB C=C(C)[C@@]1(CC)C(=O)NC(=O)N(C)C1=O 1843961 FULFMHFZPUOSSW-JTQLQIEISA-N 210.233 0.667 30 40 BCEB N#C/C(=N\Nc1nc[nH]c1[N+](=O)[O-])C(=N)S 4476690 YHXVAGSRKWIBIR-QDEBKDIKSA-N 239.220 0.516 30 40 BCEB C#CCNC(=O)c1cccnc1OCC 10448693 FZKIDFXYYITMKE-UHFFFAOYSA-N 204.229 0.843 30 40 BCEB O=c1cn[nH]c(N/N=C/c2cccs2)n1 15923631 JWZRAWWJPVPPST-RUDMXATFSA-N 221.245 0.672 30 40 BCEB CS(=O)(=O)O[C@H]1CCO[C@@]2(CCOC2)C1 34456083 CNCASEQWNHLYAK-IUCAKERBSA-N 236.289 0.301 30 40 BCEB N#Cc1nc(N2CCOCC2)ccc1N 40447832 LMBQFHAWTHTNLB-UHFFFAOYSA-N 204.233 0.372 30 40 BCEB C#CCNC(=O)CN(Cc1ccco1)C1CC1 45004864 BWRZUZSZZHNNAJ-UHFFFAOYSA-N 232.283 0.993 30 40 BCEB C=C(Cl)CN1CCC(C(N)=O)CC1 48368157 NBMXVDUMCFCJDG-UHFFFAOYSA-N 202.685 0.936 30 40 BCEB N#C[C@@H]1COCCN1C(=O)C1=CCCC1 89817901 NHBQXOHPPNXOBR-SNVBAGLBSA-N 206.245 0.848 30 40 BCEB COc1cccc(N2C(=O)[C@@H](OC)[C@@H]2C=O)c1 218280902 DARNKWLVSXCBLS-QWRGUYRKSA-N 235.239 0.624 30 40 BCEB CCC(C(=O)C(F)(F)F)=C1NCCN1 103584627 YUURKWAUZQHYKF-UHFFFAOYSA-N 208.183 0.932 30 40 BCEB N#Cc1ccc(Cl)cc1S(N)(=O)=O 37023691 WRLACKZDIZSPNI-UHFFFAOYSA-N 216.649 0.859 30 40 BCEB NC(N)=N/N=C/c1cnn(Cc2ccccc2)c1 57778801 ZJPHHGXWOVSIPB-GIDUJCDVSA-N 242.286 0.539 30 40 BCEB C#CC1(N(CCO)c2ccccc2)COC1 306145382 CXBQLYHFDZTUJI-UHFFFAOYSA-N 217.268 0.888 30 40 BCEB C=CCOCC(CO)(CO)COCC=C 34195975 JHSWSKVODYPNDV-UHFFFAOYSA-N 216.277 0.363 30 40 BCEB C=CCn1c2c(ccc1=O)C[C@@H](N)CC2 96260655 KQNSAFCGRQPIQU-JTQLQIEISA-N 204.273 0.850 30 40 BCEB CC(C)=NNc1ccc(S(N)(=O)=O)cn1 46098897 ZTPGCSBCUHOXFT-UHFFFAOYSA-N 228.277 0.537 30 40 BCEB COC(=O)C[C@@H](C#N)NC(=O)OC(C)(C)C 1911918479 QVSANTWADHLKOI-ZETCQYMHSA-N 228.248 0.966 30 40 BCEB C#CCSc1nc2ccccc2c(=O)n1N 1889030492 BFAZJBBHACBRFD-UHFFFAOYSA-N 231.280 0.836 30 40 BCEB Cc1nc(/C=[N+](\[O-])C(C)(C)/C=N/O)n(O)c1C 13455613 LGYMHBUHJJPWJY-WIMWZFCHSA-N 240.263 0.905 30 40 BCEB N#CCSc1nc(=O)n2ccccc2n1 4499784 GPTXAESXJCGUDB-UHFFFAOYSA-N 218.241 0.705 30 40 BCEB NC(=S)NN=C1Cc2ccccc2C1 6576093 JGHCFRSOVBJGGA-UHFFFAOYSA-N 205.286 0.974 30 40 BCEB NC(=S)N/N=C\C(=O)c1ccccc1O 104192964 FFNNNWCLKJACJF-WZUFQYTHSA-N 223.257 0.394 30 40 BCEB O=C1OCCN/C1=C\C(=O)c1ccccc1 100313672 SHMMZGJZZGDTSL-NTMALXAHSA-N 217.224 0.900 30 40 BCEB CC[C@@H](C#N)NC(=O)c1ncccc1O 95942152 LHHYZUGLSVPOFB-ZETCQYMHSA-N 205.217 0.819 30 40 BCEB C#CCNC(=O)CN(CCC)CC1CC1 48374190 TZPDEPGHDSZPGW-UHFFFAOYSA-N 208.305 0.858 30 40 BCEB CC1(C)OB(c2cccc(N)n2)OC1(C)C 196237683 BXIJBADVDMNGHH-UHFFFAOYSA-N 220.081 0.963 30 40 BCEB COC(=O)c1ccccc1S(=O)(=O)CC#N 94961 GSBCUUXSBJVYLU-UHFFFAOYSA-N 239.252 0.770 30 40 BCEB O=C1NC(=S)N/C1=C\C(=O)c1ccccc1 100688390 QLNIMUCVCREYKZ-VURMDHGXSA-N 232.264 0.758 30 40 BCEB C[N+](C)=C1S[C@@H]2CS(=O)(=O)C[C@H]2S1 3163699 VJRLKBHLPIYTLJ-PHDIDXHHSA-N 238.379 0.260 30 40 BCEB O=C(O)[C@H]1CCCN1C(=O)CCS 5395387 HYIXVZHJZDSDBA-ZCFIWIBFSA-N 203.263 0.382 30 40 BCEB C=C(C)CN1CCC[C@H](NS(C)(=O)=O)C1 58429771 BKBISLFNVDDCGK-JTQLQIEISA-N 232.349 0.576 30 40 BCEB C[C@@H]1CN(C)CCN1c1nccnc1C#N 89939332 BLEGLAIBHKJZTC-SECBINFHSA-N 217.276 0.489 30 40 BCEB C/[N+]([O-])=C1/C[C@@H](C(=O)O)Oc2ccc(F)cc21 217604765 MLGMSSVNCPMTJX-XNFYSYIQSA-N 239.202 0.991 30 40 BCEB COc1cncc(C(=O)N2CC[C@H]3O[C@@H]3C2)c1 242538933 JINKYGBEKUVRAV-GHMZBOCLSA-N 234.255 0.704 30 40 BCEB CCNC(=O)C[C@@H]1S/C(=N\C)N(C)C1=O 12377710 QSOXZMNAPYMXPD-LLKXKLLRSA-N 229.305 0.072 30 40 BCEB C=CCCC(=O)N1CCO[C@@H](CC(=O)O)C1 85616786 RPGJINCMKJFGME-VIFPVBQESA-N 227.260 0.655 30 40 BCEB C=C(Cl)CC1(CC)C(=O)NC(=O)NC1=O 1752188 YBUUPJSPNYEPJN-UHFFFAOYSA-N 230.651 0.891 30 40 BCEB O=C([C@@H]1CCCO1)N1CCC(=NO)CC1 12946165 XRHXBCAUOKMJKD-VIFPVBQESA-N 212.249 0.618 30 40 BCEB in-vitro N=C(N)N/N=C\c1ccc(C2CCNCC2)cc1 31938011 UYPHNUPGUBGJFI-MFOYZWKCSA-N 245.330 0.971 30 40 BCEB in-vitro O=CCc1c([N+](=O)[O-])cnn1C(F)F 685936798 ZXTIMQQGTHWAKB-UHFFFAOYSA-N 205.120 0.928 30 40 BCEB CN(C)C(Cn1nnc2ccccc21)=[N+](C)C 79670512 MNHPWOOYHZPLIL-UHFFFAOYSA-N 232.311 0.664 30 40 BCEB in-vitro C[S@@](=O)c1snc([S@](C)=O)c1C#N 5328536 CTONUQCYVPRSER-OLZOCXBDSA-N 234.327 0.490 30 40 BCEB O=[N+]([O-])c1ccc(/C=N/n2cnnc2)c(O)c1 6220318 CXBZRLNVUXNGDA-UUILKARUSA-N 233.187 0.774 30 40 BCEB CC(C)NC(=O)CO/N=C(/N)C1CCCC1 54210936 QCBJYHJMBJGABU-UHFFFAOYSA-N 227.308 0.990 30 40 BCEB N#CCCn1nnnc1-c1ccccn1 66738548 ATEKYQCVIRECTF-UHFFFAOYSA-N 200.205 0.649 30 40 BCEB COC1=C(C(C)=O)C=N[S@](C)(=O)=C1 218807739 ADXIKZHYKUKAIT-CYBMUJFWSA-N 201.247 0.192 30 40 BCEB N#Cc1ccc(N2CCOCC2=O)cc1[N+](=O)[O-] 228951658 WHXRRMFMMDMYDM-UHFFFAOYSA-N 247.210 0.830 30 40 BCEB CCN1CCC[C@H]1CN/C(N)=N/CCCOC 252490989 LHLNBXCAYQMPNT-NSHDSACASA-N 242.367 0.412 30 40 BCEB CC(C)(C)OC(=O)N1CC([C@H](N)C#N)C1 261101541 YATWNZAAFJMKBE-MRVPVSSYSA-N 211.265 0.704 30 40 BCEB CC1(C)C(/C=N/O)=[N+]([O-])C(C)(C)N1O 100386684 FQOGJIQWQOEKLY-WEVVVXLNSA-N 201.226 0.617 30 40 BCEB COc1cccc(/C=N/NC(=N)NO)c1 1588015 MCJKWMPWVUMPHE-IZZDOVSWSA-N 208.221 0.532 30 40 BCEB C=CCN[C@H](CC(=O)Nc1cccnc1)C(=O)O 5258849 BWJDKSOYBJVIKS-SNVBAGLBSA-N 249.270 0.639 30 40 BCEB C#CCNC(=O)[C@@H]1C(=O)NC[C@@H]1C(C)(C)C 585149788 NVBVFTMHIDGAGX-DTWKUNHWSA-N 222.288 0.144 30 40 BCEB COC(=O)CSc1ncc(C#N)c(N)n1 419938 DWPYIACWRIWTPI-UHFFFAOYSA-N 224.245 0.196 30 40 BCEB CCNS(=O)(=O)c1ccccc1C#N 4614448 FTIHQINGFQDRAX-UHFFFAOYSA-N 210.258 0.856 30 40 BCEB C=CCNC(=O)CNC(=O)Cc1ccccc1 8316862 SEUFBADDMJIYSV-UHFFFAOYSA-N 232.283 0.648 30 40 BCEB COC(=O)C(=O)[C@H](C#N)c1ccccn1 12572033 WQYJMLLNWWBWQT-SSDOTTSWSA-N 204.185 0.431 30 40 BCEB C=CCNC1=CC(=O)C(NCC=C)=CC1=O 100674890 MMPLCKLAAZMOGV-UHFFFAOYSA-N 218.256 0.457 30 40 BCEB N#Cc1ccc(C=NNC(N)=S)cc1 252448525 XQPDUVUNLGKRGX-UHFFFAOYSA-N 204.258 0.725 30 40 BCEB C#CCn1ccn(-c2ccccc2C)c(=O)c1=O 1888914103 FJGRDAQCVPUHEM-UHFFFAOYSA-N 240.262 0.941 30 40 BCEB CCCNC(=O)c1ccc(/C=N/O)[n+](C)c1 1851448 LJJVKOFBQDHOLL-UHFFFAOYSA-O 222.268 0.459 30 40 BCEB CNc1ccccc1C(=O)ON1C(=O)CCC1=O 2565922 UNICSTUDFDPGRF-UHFFFAOYSA-N 248.238 0.949 30 40 BCEB O=C(O)CC/N=C(\O)c1ncccc1O 37760169 PFHCIEHBSHVNNL-UHFFFAOYSA-N 210.189 0.567 30 40 BCEB CCOC(=O)/C(=N\O)C(=O)Nc1ccccn1 108421822 GRFIBLVOODQMQG-JYRVWZFOSA-N 237.215 0.413 30 40 BCEB O=S(=O)(OC[C@@H]1CO1)c1ccccc1 5086644 PGIGXJYEXSOUNZ-QMMMGPOBSA-N 214.242 0.791 30 40 BCEB COc1cccc(N/N=C2/C(=N)NN(C)C2=N)c1 4477433 VKYAKFJXAVGVNU-ICYPCYTFSA-N 246.274 0.868 30 40 BCEB Nc1nnnn1/N=C\C=C\c1ccccc1 15986235 HDMYUEYNNGDXBK-JHLWKMQHSA-N 214.232 0.803 30 40 BCEB CN(CC(=O)NCC#N)CC(F)(F)F 79027908 XTXPEUVVJKFKRJ-UHFFFAOYSA-N 209.171 0.120 30 40 BCEB CN/C(N)=N/CCc1ccc(OC)cc1F 225544852 FHPVLFPCMFTWFR-UHFFFAOYSA-N 225.267 0.911 30 40 BCEB Cc1[nH]c(N)nc(=O)c1CCCCC#N 17039875 JNYJDRVEZDPXBS-UHFFFAOYSA-N 206.249 0.897 30 40 BCEB CN(/N=C/c1ccccn1)C1=NCCCN1 1643162 ZQPJRZZFFOUVAW-OQLLNIDSSA-N 217.276 0.697 30 40 BCEB CN(/N=C(\C(=O)O)c1ccccc1)C1=NCCN1 1645632 HIVZBGYZUJHJTG-GDNBJRDFSA-N 246.270 0.366 30 40 BCEB N#C[C@]1(CO)COCCN1Cc1ccccc1 247710083 IMTYGAZQGQFWIH-ZDUSSCGKSA-N 232.283 0.773 30 40 BCEB COc1ccc(N2C(=O)[C@H](OC)[C@@H]2C=O)cc1 38417973 OAFHUGJUWXSSSC-WDEREUQCSA-N 235.239 0.624 30 40 BCEB C=C[C@@](C)(O)CC/C=C(\CO)C(=O)OC 39039943 ZMYLTLIECAVXTL-OALRPVAKSA-N 214.261 0.795 30 40 BCEB biogenic,in-vitro CC1(C)[C@@H](C(=O)Nc2[nH]ncc2C#N)[C@H]1C(=O)O 71280765 JMVNVKUCOPGZOK-RQJHMYQMSA-N 248.242 0.577 30 40 BCEB C#C[C@@H](C)OC(=O)c1c(C)nn(C)c1OC 78948535 FKWWHDMRKYTNHR-SSDOTTSWSA-N 222.244 0.916 30 40 BCEB C=CCN(CCO)c1cc(Cl)nc(N)n1 96429766 VBXYXVIDANSYDU-UHFFFAOYSA-N 228.683 0.697 30 40 BCEB COCCOC[C@H]1CCN(CCC#N)C1 96441642 DJTHMXUAOOPZOR-NSHDSACASA-N 212.293 0.885 30 40 BCEB N#C[C@]12C(=O)NC(=O)[C@]1(C#N)[C@H]1C=C[C@H]2CC1 102938455 FAGSLJFCHIOLDZ-OSTYVCCYSA-N 227.223 0.259 30 40 BCEB CCOC(=O)[C@H](CC=O)C(=O)C(F)(F)F 526059817 OBQDPKVGPCABAD-RXMQYKEDSA-N 226.150 0.886 30 40 BCEB C=C(Cl)CN1CCNC(=O)[C@H]1CC(=O)OC 32770666 RPELESJMQQNXOO-MRVPVSSYSA-N 246.694 0.102 30 40 BCEB C[C@H](CN1CCOCC1)Nc1cnc(C#N)cn1 70943178 UIHWHXLGICAOEW-SNVBAGLBSA-N 247.302 0.481 30 40 BCEB N#C[C@H]1COCCN1C(=O)Cc1cccc(O)c1 78997534 UAGRTWYTGBMXQE-NSHDSACASA-N 246.266 0.686 30 40 BCEB OC1CNC(=NC[C@H]2CC=CCC2)NC1 521396836 DNNCICJMWPUCRJ-VIFPVBQESA-N 209.293 0.252 30 40 BCEB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(N)C#N)cc1 217985605 WCGFXTUNWKRXHI-GHMZBOCLSA-N 236.296 0.762 30 40 BCEB C=C(Cl)CN(C)[C@H]1CCN(C)C1=O 71915937 XQMZENIJJMAVSW-QMMMGPOBSA-N 202.685 0.901 30 40 BCEB Cn1cc([B-]2(O)OC(C)(C)C(C)(C)O2)cn1 197905921 XLZPATMTVFVQCH-UHFFFAOYSA-N 225.077 0.162 30 40 BCEB N/C(CS(=O)(=O)c1ccc(Cl)cc1)=N/O 13463992 RJWJKIYKFMICDI-UHFFFAOYSA-N 248.691 0.860 30 40 BCEB in-vitro O=C(O)/C=N\NS(=O)(=O)c1ccccc1 17059511 RCQAMFWVAJUBGD-TWGQIWQCSA-N 228.229 0.035 30 40 BCEB C[C@H]1CO[C@H](C)CN1CC(=O)NCCC#N 27646291 GZGYXYZBYJIMEP-VHSXEESVSA-N 225.292 0.125 30 40 BCEB Cc1ccc(OCC(=O)NC[C@H]2CO2)cc1 95096787 LCXMPBXEFOLQTK-NSHDSACASA-N 221.256 0.889 30 40 BCEB O=C(c1ccncc1F)N1CC[C@@H]2O[C@@H]2C1 252508433 XNIGLSOTMWWXCK-VHSXEESVSA-N 222.219 0.834 30 40 BCEB C#CCn1ccn(CC(C)C)c(=O)c1=O 1888890425 GFYAKGYHZORZAY-UHFFFAOYSA-N 206.245 0.299 30 40 BCEB C=C(C)CN(CC)C(=O)[C@@H]1CCS(=O)(=O)C1 41901373 XJECHYSWAFZHPB-SNVBAGLBSA-N 245.344 0.846 30 40 BCEB C#CCNC(=O)c1cc(C)nc2c1c(C)nn2C 26262063 TZKNDNLAOVJMSU-UHFFFAOYSA-N 242.282 0.948 30 40 BCEB N#C[C@@H]1C(=O)NC(=S)N[C@@H]1c1ccco1 17124975 GSWPIGZIDIXRMA-FSPLSTOPSA-N 221.241 0.465 30 40 BCEB C=C(CS(=O)(=O)c1ccc(C)cc1)C(N)=O 356650 WWCHSBODWUTPBN-UHFFFAOYSA-N 239.296 0.810 30 40 BCEB Cn1c(=O)n(CC#N)c(=O)c2ccccc21 55175530 ZASBDNOFRCTFEU-UHFFFAOYSA-N 215.212 0.224 30 40 BCEB C=CCOC(=O)Cn1cc(C2CC2)nn1 79109402 ZHQWNFBYIIBYJI-UHFFFAOYSA-N 207.233 0.885 30 40 BCEB N#Cc1ccc(CN2CCNC[C@H]2C(=O)O)cc1 79439409 GSWAEMICJUHYSK-LBPRGKRZSA-N 245.282 0.417 30 40 BCEB C=CCCC(=O)NCC#CCN1CCOCC1 75164828 MCZWHORQSGYZBD-UHFFFAOYSA-N 236.315 0.404 30 40 BCEB N/C(O)=N/c1nc(-c2ccccc2)n[nH]1 1586453 RUQGXFJIPMDCFD-UHFFFAOYSA-N 203.205 0.976 30 40 BCEB in-vitro N#Cc1ccc(N2CCS(=O)CC2)cn1 97227387 FFVOKPBRFCXQHK-UHFFFAOYSA-N 221.285 0.522 30 40 BCEB C/C(=N/Nc1ccc([N+](=O)[O-])cn1)C(=O)O 5831236 AOGROXABCXDWBJ-YHYXMXQVSA-N 224.176 0.862 30 40 BCEB CCCC1(C)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 17301057 QZTFQQBYBVMLFQ-OQJHAAMPSA-N 219.244 0.729 30 40 BCEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCOCC1 25285213 MPGUMWPBEUXVBU-GFCCVEGCSA-N 239.319 0.373 30 40 BCEB N/C(=N\O)c1cn(-c2cccc(F)c2)nn1 57352124 SPNRSMCSKSHZAT-UHFFFAOYSA-N 221.195 0.501 30 40 BCEB CC(=O)ON1C(C)(C)C=C(C(N)=O)C1(C)C 93550 ACZCARATKSZDST-UHFFFAOYSA-N 226.276 0.749 30 40 BCEB O=C(/C=N/O)Nc1ccc(C(=O)O)cc1 3213391 SDTJRMCHWCUSBN-BJMVGYQFSA-N 208.173 0.783 30 40 BCEB in-vitro C=C(Cl)Cn1cc(C(C)=O)c(=O)n(C)c1=O 87723621 OYLCZBTYCOSZSX-UHFFFAOYSA-N 242.662 0.502 30 40 BCEB C[C@@H]1C(C#N)(C#N)[C@]2(C#N)CO[C@]1(C)OC2=N 100720612 ODRWBZAABDXWPM-JVUFJMBOSA-N 230.227 0.920 30 40 BCEB N#Cc1c(=O)[nH]c(=O)n2c1[nH]c1ccccc12 1608295 RPPGESABQUJNCO-UHFFFAOYSA-N 226.195 0.341 30 40 BCEB N#CCCN(CCC#N)[C@H](CC(=O)O)C(=O)O 1676480 GNVTYGNEZLLRIK-MRVPVSSYSA-N 239.231 0.044 30 40 BCEB CS(=O)(=O)Nc1cccc(C#CCN)c1 32628058 UFVDWRYVSNHAJY-UHFFFAOYSA-N 224.285 0.368 30 40 BCEB CC1=CC[C@@H]([C@]2(C)CC(C(N)=O)=NO2)CC1=O 55095210 LJCXMPYSHPLXJA-PELKAZGASA-N 236.271 0.932 30 40 BCEB C/N=C(/NC1CC1)N[C@H]1C[C@@H]2CC[C@@H]1O2 159825415 NRASPWHKAMRZEF-GUBZILKMSA-N 209.293 0.634 30 40 BCEB C[N+]1(CCNC(=O)/C=N\O)CCCCC1 18105745 ALGILQSGJJOLTN-UHFFFAOYSA-O 214.289 0.193 30 40 BCEB CCOc1cc(/C=N/O)ccc1OCC(N)=O 13915446 IUVAYNYMSAQODB-AWNIVKPZSA-N 238.243 0.758 30 40 BCEB C#CCNC(=O)c1csc(-c2cnn(C)c2)n1 44883405 JGHVRWCYSUDLIU-UHFFFAOYSA-N 246.295 0.907 30 40 BCEB C/C(=N/NC(N)=S)C(=O)Nc1ccccc1 4204409 OJIJIWIHMFPXOR-QPEQYQDCSA-N 236.300 0.834 30 40 BCEB CCc1n[nH]c(=O)n1/N=C/c1ccccc1O 1650826 SIGSHOBINRFVAZ-KPKJPENVSA-N 232.243 0.722 30 40 BCEB COc1cccc(/C=N\Nc2nncn2N)c1O 5880521 HKHAVSFKMLXYGH-XGICHPGQSA-N 248.246 0.152 30 40 BCEB C[C@H]1CCCC[C@H]1NC(=O)Cn1cnc(C#N)n1 14143307 LQKCYLBNSCNOIA-VHSXEESVSA-N 247.302 0.845 30 40 BCEB NC(=S)N/N=C\c1ccc(O)c(O)c1 56640445 WJUCYWPKZJPHEF-WMZJFQQLSA-N 211.246 0.265 30 40 BCEB O=C1NCCN/C1=C\C(=O)c1cccs1 100263145 ARKHOGKKTJFRSB-SREVYHEPSA-N 222.269 0.534 30 40 BCEB C/C(C/C(C)=N/C(N)=S)=N\C(N)=S 100688542 OBRGYZLJVFEKEB-ZVSIBQGLSA-N 216.335 0.786 30 40 BCEB C=CCn1c(C2CCOCC2)nn(C)c1=O 585650633 CKJMFOQKIWDYPQ-UHFFFAOYSA-N 223.276 0.662 30 40 BCEB CC#CCn1nc([C@@H]2CCCO2)n(C)c1=O 585652216 XVRWVCXOCZNOLS-VIFPVBQESA-N 221.260 0.457 30 40 BCEB C=C(C)CN1CCN(C(=O)COC)CC1 47995001 AYRGVIIYRFWUSP-UHFFFAOYSA-N 212.293 0.353 30 40 BCEB COCC/N=C(\N)Nc1ccc([N+](=O)[O-])cn1 225235412 UZARIEDEMVMDBM-UHFFFAOYSA-N 239.235 0.363 30 40 BCEB N#CCSc1nc(N)cc2ncnn12 4475765 BFIQCWFGWLNYFC-UHFFFAOYSA-N 206.234 0.322 30 40 BCEB N#C[C@@H](/N=N\c1ccccc1C(=O)O)C(N)=O 8034702 UNDKEVCLMKXDGZ-NFFZSNBGSA-N 232.199 0.846 30 40 BCEB in-vitro Cc1cc(O)c(C#N)c2c(C#N)c(N)nn12 16969738 WDLRVALBZBWETA-UHFFFAOYSA-N 213.200 0.674 30 40 BCEB N#Cc1ccc(N)cc1OCCN1CCOCC1 31923679 SLLGRVTVIMJQFE-UHFFFAOYSA-N 247.298 0.851 30 40 BCEB CCn1cc(S(=O)(=O)NC[C@H](C)C#N)cn1 80628949 ICGOLDZTTONYOM-MRVPVSSYSA-N 242.304 0.341 30 40 BCEB CC(C)CS(=O)(=O)N1CCOC[C@@H]1C#N 96428486 JCAWKNVEDVZLSG-VIFPVBQESA-N 232.305 0.197 30 40 BCEB CC[C@@]1(C)[C@@]2(C#N)C(N)=NC(OC)(OC)[C@]12C#N 100288229 WCKQQLMOCYKKAO-HBNTYKKESA-N 248.286 0.754 30 40 BCEB N#C/C(=N\Nc1ccc(F)cc1)C(N)=O 101464942 HURTWFUAWUZARD-RIYZIHGNSA-N 206.180 0.602 30 40 BCEB CC/N=C(\NC)NCCc1cnn(C)c1C 97022021 OIUPCXGFXZHZID-UHFFFAOYSA-N 223.324 0.456 30 40 BCEB CCN(CC#N)CC(=O)Nc1cc(C)no1 58342274 AMHNTOUJSNRAMT-UHFFFAOYSA-N 222.248 0.767 30 40 BCEB C#CCNC(=O)[C@@H](C)Cc1c(C)nn(C)c1C 95401788 RWISDUXPQCDUBM-VIFPVBQESA-N 233.315 0.965 30 40 BCEB COC(=O)c1ccc(NC(=O)/C=N/O)cc1 226084 WQVZSNJAOOYOPF-IZZDOVSWSA-N 222.200 0.872 30 40 BCEB C/N=C(/NC)NCC[S@@](=O)c1ccccc1 76016916 QBRGSMIVIJWGMK-INIZCTEOSA-N 239.344 0.589 30 40 BCEB Cc1cc(=O)[nH]c(/N=C(\N)N2CCC[C@H](C)C2)n1 20344143 HVNRHWGRYRNYIU-QMMMGPOBSA-N 249.318 0.756 30 40 BCEB NC(=O)[C@@]1(c2ccccn2)O[C@@H]1c1ccccn1 162562 DLLZKCBZWSVKRH-YPMHNXCESA-N 241.250 0.929 30 40 BCEB C[S+](C)C1(CS(=O)(=O)O)CCC1 5003164 BWCHUMJZVNAICP-UHFFFAOYSA-O 211.328 0.675 30 40 BCEB C/C(N)=N/C(=O)OCCOC(=O)/N=C(/C)N 5411972 ILMCFBWALJABIS-UHFFFAOYSA-N 230.224 0.014 30 40 BCEB O=C1NCCN1/N=C\c1ccc([N+](=O)[O-])o1 8602860 VSVAVMVWTLLTCH-YHYXMXQVSA-N 224.176 0.547 30 40 BCEB Cc1nc2ncc(C(=O)/C=C/N(C)C)c(C)n2n1 36047680 KUSTYVQOOCQIGF-AATRIKPKSA-N 245.286 0.999 30 40 BCEB N#Cc1cnc(C2CCOCC2)nc1N 83720063 WTAUEQXTKAUXHO-UHFFFAOYSA-N 204.233 0.824 30 40 BCEB CC(C)NC(=O)CCOC(=O)c1c[nH]c(C#N)c1 195554184 JGYZXRQXEUWHQO-UHFFFAOYSA-N 249.270 0.958 30 40 BCEB NC(=S)N/N=C\c1nccc2ccc(N)cc12 4774514 ZYRKALRDECLUHN-UUASQNMZSA-N 245.311 0.984 30 40 BCEB O=CC(C=O)c1cc(C(=O)O)ccc1[N+](=O)[O-] 100000510 GZWXVHDRRQJPHX-UHFFFAOYSA-N 237.167 0.774 30 40 BCEB CCOC(=O)C[N+]12CCC(CC1)[C@@H](O)C2 2313273 UZURCTINMCTKMM-YZRBJQDESA-N 214.285 0.151 30 40 BCEB C#CCN1C(=O)CN(C2CCCC2)C1=O 97144587 UYUGWUCOTDWLDR-UHFFFAOYSA-N 206.245 0.826 30 40 BCEB C[C@H](O)CN1CCN(c2ccc(C#N)cn2)CC1 69665603 VOFQAORXUIIAAP-NSHDSACASA-N 246.314 0.456 30 40 BCEB Cc1cc(N2CC(CO)C2)c(C#N)c(C)n1 87975578 ACMRJPGOIVSMAO-UHFFFAOYSA-N 217.272 0.999 30 40 BCEB N#CC1(C#N)[C@@H](C(N)=O)[C@H]1c1cccnc1 1295844 AITDDEFWHXCIGF-RKDXNWHRSA-N 212.212 0.314 30 40 BCEB C=CCNC(=O)c1c(C)oc2nc[nH]c(=O)c12 25706351 KNWQJNWWYISCBT-UHFFFAOYSA-N 233.227 0.740 30 40 BCEB C/N=C(\NC)NC[C@@H]1CCN(C(C)C)C1 65440956 JILKUBXTYLHQGL-JTQLQIEISA-N 212.341 0.512 30 40 BCEB N#Cc1cn(-c2ccncc2)c(=O)nc1O 259945123 GFYSOXOPPMQYDL-UHFFFAOYSA-N 214.184 0.205 30 40 BCEB CCOc1ccc(CON=C(N)N)cc1 32134047 ISSNTZRHIJVTDJ-UHFFFAOYSA-N 209.249 0.790 30 40 BCEB CCCCOC[C@@H](S)CNC(N)=O 5652238 LRBLTXQGTAGUBE-ZETCQYMHSA-N 206.311 0.770 30 40 BCEB C#CCNC(=O)c1nc2ccccc2c(=O)[nH]1 32779396 AHVRWOOPJDSXJO-UHFFFAOYSA-N 227.223 0.286 30 40 BCEB C[N+](C)(CCC#N)CC[N+](C)(C)CCC#N 1720075 BHFDVYAYQHCOLA-UHFFFAOYSA-N 224.352 0.967 30 40 BCEB C(\Cc1ccccc1)=N/Nc1nn[nH]n1 6884978 XOCIFSIIHSNIHA-JXMROGBWSA-N 202.221 0.840 30 40 BCEB COC(=O)c1c(C#N)c(N)nc2c1CCC2 20025228 SNIKKGLKPIVMGZ-UHFFFAOYSA-N 217.228 0.811 30 40 BCEB N#CCCN[C@H](Cc1ccc(O)cc1)C(=O)O 6512401 JGVOTJVGVQNJIS-LLVKDONJSA-N 234.255 0.891 30 40 BCEB COC(=O)C[C@H]1CN(CCC#N)CCO1 96455372 FETPCUWJZBBOQU-VIFPVBQESA-N 212.249 0.164 30 40 BCEB CCOC(=O)c1ccc(C#N)nc1C=O 225735156 OZBBSBXDXZXOOD-UHFFFAOYSA-N 204.185 0.942 30 40 BCEB C=C1C[C@@H](S(=O)(=O)CC)C[C@H]1C(=O)O 96532574 UJVOPAZONUQUMA-HTQZYQBOSA-N 218.274 0.841 30 40 BCEB COC(=O)CCCN(C)C(=O)c1c[nH]c(C#N)c1 97233283 DLASLBLMEBNFFU-UHFFFAOYSA-N 249.270 0.912 30 40 BCEB N#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccco1 17124972 GSWPIGZIDIXRMA-CAHLUQPWSA-N 221.241 0.465 30 40 BCEB CC/N=C(/NCCOC)NC1CC=CC1 160244832 TZFJDKQZGMFXGH-UHFFFAOYSA-N 211.309 0.907 30 40 BCEB N#C[C@H]1COCCN1C(=O)[C@H]1C[C@H]2C=C[C@H]1C2 102683126 HGJBDKPKXTYWMW-BJDJZHNGSA-N 232.283 0.950 30 40 BCEB O=C(c1cccnc1)N1CC[C@@H]2O[C@@H]2C1 95097623 FPEGFCYDJFMQFY-VHSXEESVSA-N 204.229 0.695 30 40 BCEB C#Cc1cccc(NC(=O)NCC(=O)N(C)C)c1 43985419 WNIYNYSWOYGAFO-UHFFFAOYSA-N 245.282 0.878 30 40 BCEB C/N=C(\NC)NCc1cccc2c1OCO2 195523040 XKGKACGZHBNGIW-UHFFFAOYSA-N 221.260 0.710 30 40 BCEB Cc1n[nH]c(=O)n1/N=C/c1ccncc1 1645993 YBGNBNCDVBLDMA-IZZDOVSWSA-N 203.205 0.157 30 40 BCEB C[N+](C)(C)CCCCCCNC(=O)/C=N/O 1822719 TYCBGYJDMYWSFL-UHFFFAOYSA-O 230.332 0.829 30 40 BCEB O=c1cn[nH]c(N/N=C/[C@@H]2CC=CCC2)n1 13543948 IAJFBHSFXIFFDV-JMUHATKESA-N 219.248 0.919 30 40 BCEB C=CCn1nnn(-c2cccs2)c1=O 40480250 GBCYZQACROHKEN-UHFFFAOYSA-N 208.246 0.677 30 40 BCEB CC[C@@H](C)/N=C(\N)NCCC(=O)N(CC)CC 65503029 DYFYUCZXJHUTOD-SNVBAGLBSA-N 242.367 0.948 30 40 BCEB O=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O 2509137 RMGJAHMVKWUCCJ-UHFFFAOYSA-N 238.220 0.712 30 40 BCEB C#CCNC(=O)c1ccc(-n2cncn2)cc1 83812658 AYGWKHGRWPAKSV-UHFFFAOYSA-N 226.239 0.630 30 40 BCEB CN1CCc2ccccc2/C(=N/O)C1=O 90741589 AGMHHPHTPYMULW-BENRWUELSA-N 204.229 0.879 30 40 BCEB in-vitro CCCN/C(N)=N\CCc1ccnn1C 225602277 SYJSJQQRDLOVJS-UHFFFAOYSA-N 209.297 0.277 30 40 BCEB COc1c(N)cc(C#N)cc1CC(=O)O 225723819 OFTUVUNGNLYHIZ-UHFFFAOYSA-N 206.201 0.776 30 40 BCEB COC(=O)C1CCN(c2cc(C#N)ncn2)CC1 380610578 KGCVSXLJUVRFSY-UHFFFAOYSA-N 246.270 0.738 30 40 BCEB C=CCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C 79504 CPZSNVQTVOBCRE-UHFFFAOYSA-N 249.274 0.041 30 40 BCEB C[N+](C)(C)[C@H](Cc1cnc(S)[nH]1)C(=O)O 2040444 SSISHJJTAXXQAX-SSDOTTSWSA-O 230.313 0.400 30 40 BCEB in-vitro N#Cc1cccc(S(=O)(=O)NC2CC2)c1 7375423 IQBVFUJHLUVSIM-UHFFFAOYSA-N 222.269 0.999 30 40 BCEB in-vitro C#CCNC(=O)c1ccc(OC)cc1O 19836526 MVFQUOZTQDCAIW-UHFFFAOYSA-N 205.213 0.764 30 40 BCEB C[C@H]1CN(CC(=O)NCCC#N)C[C@H](C)O1 27269812 JXYPISKRLWKQBQ-UWVGGRQHSA-N 225.292 0.125 30 40 BCEB N/C(=N\[N+](=O)[O-])N/N=C\c1ccccc1 31911529 YDMQMUIQNOZHAW-POHAHGRESA-N 207.193 0.117 30 40 BCEB COCCN1CCN(CCCCC#N)CC1 69921878 GDVAXGFJGZNMKD-UHFFFAOYSA-N 225.336 0.944 30 40 BCEB CCCOC1=C(C(C)=O)C=N[S@@](C)(=O)=C1 218808037 WSWPMTPKVFHDAA-HNNXBMFYSA-N 229.301 0.972 30 40 BCEB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1cnc(C#N)n1 21914035 PIKVKVHNEMOXDG-AOOOYVTPSA-N 247.302 0.939 30 40 BCEB N=C1N=C(O)NC(=O)/C1=N/Nc1ccc(F)cc1 108030808 LCSKQKXYXPDRJY-FRKPEAEDSA-N 249.205 0.615 30 40 BCEB C/C(=N\O)[C@H](C)/[N+]([O-])=C/c1nc(C)c(C)n1O 13776956 BLJBTIFPFUWTHJ-BEEMIFPDSA-N 240.263 0.905 30 40 BCEB COC[C@H](O)CNc1ccc(C#N)cn1 70590112 KOFFHWHKMKUAJF-SECBINFHSA-N 207.233 0.372 30 40 BCEB CCOc1c(N)cc(C#N)n1CCOC 225873914 ZJERGFCYJGNZMG-UHFFFAOYSA-N 209.249 0.987 30 40 BCEB C=CCO[C@H]1CO[C@@H]2[C@@H](OCC=C)CO[C@H]12 1672220 VPRMGOPLYBDBLB-NNYUYHANSA-N 226.272 0.926 30 40 BCEB N/C(=N\O)[C@@H](c1ccccc1)N1CCOCC1 43769338 AQRTZFFNNHGAHH-LLVKDONJSA-N 235.287 0.806 30 40 BCEB C=C[C@H](C)NC(=O)NCC(=O)NCC1CC1 97048297 ACMBIYXBTJXTGG-QMMMGPOBSA-N 225.292 0.386 30 40 BCEB CCN(CCOCCO)c1cccc(C#N)n1 225699065 MLWNXEMSJAAPAJ-UHFFFAOYSA-N 235.287 0.788 30 40 BCEB C=CCOC(=O)N[C@H]1CCCCNC1=O 12647924 SGOCQXUDWPGBPX-QMMMGPOBSA-N 212.249 0.567 30 40 BCEB CN(C)C(=O)c1nc(C#N)c(N(C)C)o1 81485 NNCJYCZTLAQCOQ-UHFFFAOYSA-N 208.221 0.314 30 40 BCEB CCCCC1[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 1573172 MBMIGLAJQQPIDK-RKDXNWHRSA-N 219.244 0.729 30 40 BCEB CC(C)n1cc(S(=O)(=O)NCC#N)cn1 79105395 QAHODBXANZHVMH-UHFFFAOYSA-N 228.277 0.266 30 40 BCEB C=CCNC(=O)N[C@@H](CC(C)C)C(=O)O 2424723 DJPGIIHWHQQUIA-QMMMGPOBSA-N 214.265 0.971 30 40 BCEB COc1cc(C#N)ccc1S(N)(=O)=O 95829704 ZJSRSWSGPLOVEE-UHFFFAOYSA-N 212.230 0.214 30 40 BCEB in-vitro C#CCN(C)CC(=O)Nc1ccc(C)cn1 69016024 VHULMNRPXDIKRE-UHFFFAOYSA-N 217.272 0.894 30 40 BCEB COC(=O)[C@@](S)(NC(C)=O)C(C)C 17064438 LVYAFYAHQSISSZ-MRVPVSSYSA-N 205.279 0.578 30 40 BCEB CN(c1ncccc1C#N)[C@H]1CC[C@H]1O 585298303 SXSAKTZJFWKPOP-VHSXEESVSA-N 203.245 0.913 30 40 BCEB C[C@H]1C[C@H](C)CN(C(=O)Cn2cnc(C#N)n2)C1 12888016 IMIBASLDWGXZMM-UWVGGRQHSA-N 247.302 0.654 30 40 BCEB CC(=O)NCCNC(=O)c1ccc(C#N)cc1 15527430 WLGYHBKEDXJLBP-UHFFFAOYSA-N 231.255 0.424 30 40 BCEB C#CCN(CC(=C)Cl)[C@@H]1CCS(=O)(=O)C1 89893903 IXTPNURIIOPPNV-SNVBAGLBSA-N 247.747 0.861 30 40 BCEB CN(C)/C(N)=N/Cc1cccnc1N(C)C 170912974 HOGAYLDAOINFGF-UHFFFAOYSA-N 221.308 0.524 30 40 BCEB O=S1(=O)C[C@@H](O)[C@H](/N=C/c2ccccc2)C1 5899343 QLXOSZJYWPDUES-ZOINEBSPSA-N 239.296 0.263 30 40 BCEB COc1ccc(NC(=O)C(=O)NO)c(OC)c1 5497374 BGLNFZFSWSKTGA-UHFFFAOYSA-N 240.215 0.148 30 40 BCEB CNC(=S)N/N=C\c1cccc(C)n1 5956583 VLDWATHTVJFAMU-WDZFZDKYSA-N 208.290 0.818 30 40 BCEB N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O 1601618 JGVOTJVGVQNJIS-NSHDSACASA-N 234.255 0.891 30 40 BCEB C[C@@H](/C(=N/NC(=N)N)c1ccccc1)N(C)C 6485437 YMTKGUAJBBQIJX-PPHKCDOESA-N 233.319 0.824 30 40 BCEB CO[C@@H]1O[C@@H](C)[C@@H]2O[C@H]2[C@@H]1OC(C)=O 104137175 KELKFYUIXOPKAW-GCWFVODGSA-N 202.206 0.077 30 40 BCEB N#CCOC(=O)c1ccc(-n2cncn2)cc1 7278840 LZNCQRJMDMAMTP-UHFFFAOYSA-N 228.211 0.948 30 40 BCEB C=C(Cl)CN1CCCS(=O)(=O)CC1 71915921 LDJZNESDEBAMCU-UHFFFAOYSA-N 223.725 0.859 30 40 BCEB CC[C@H](C(=O)N[C@H](C)CC#N)N1CCCC1=O 95404170 UMNXAZGSOHVTJL-NXEZZACHSA-N 237.303 0.806 30 40 BCEB COC(=O)[C@@H](C)NC(=O)c1sccc1C#N 89497008 ALQSBVDSUAHUJW-ZCFIWIBFSA-N 238.268 0.911 30 40 BCEB C[C@H](N)C(=O)N(C)Cc1ccc(C#N)cc1 37808403 FOWREOFXBMNOJC-VIFPVBQESA-N 217.272 0.864 30 40 BCEB Cc1nn(CC(=O)NCC#N)c(C)c1[N+](=O)[O-] 2475861 GVNTUALBRAPQBD-UHFFFAOYSA-N 237.219 0.048 30 40 BCEB Nn1cnnc1N/N=C\c1ccccc1F 33676262 XRCZIWRMTIMYLG-XGICHPGQSA-N 220.211 0.577 30 40 BCEB CC(C)(C)OC(=O)N1C[C@H](N)[C@H](C#N)C1 58041236 HTFUSRKVFAHZAU-SFYZADRCSA-N 211.265 0.704 30 40 BCEB Cc1nc(NCCO)c(C#N)c(C)c1[N+](=O)[O-] 19315332 DQOPCEUGOBZWMS-UHFFFAOYSA-N 236.231 0.883 30 40 BCEB N/C(=N\O)c1cc2c(c([N+](=O)[O-])c1)OCCO2 85408730 LSIOVDQCJDMPDG-UHFFFAOYSA-N 239.187 0.461 30 40 BCEB CNC(=O)ON=C(C)[C@H](C)[S@@](C)=O 299888637 RCTCYOQIGNPQJH-DAZKTRTLSA-N 206.267 0.485 30 40 BCEB CO[C@@H]1O[C@H](C)[C@H]2O[C@H]2[C@@H]1OC(C)=O 5120703 KELKFYUIXOPKAW-MULGLODXSA-N 202.206 0.077 30 40 BCEB Cc1ccc(N2NC(=O)/C(=N/O)C2=O)cc1C 5730609 XBGSGOXLJPNEND-LCYFTJDESA-N 233.227 0.511 30 40 BCEB C/N=C(/NC1CC1)N[C@@H]1C[C@H]2CC[C@H]1O2 252494291 NRASPWHKAMRZEF-OPRDCNLKSA-N 209.293 0.634 30 40 BCEB CC(C)=NN1C(c2nonc2N)=NOC1(C)C 492818 RDOXHHDFFCDNMS-UHFFFAOYSA-N 238.251 0.778 30 40 BCEB C=CCC(Cl)(C(=O)OC)C(=O)OC 1669151 HSNUZEGZWKNDGZ-UHFFFAOYSA-N 206.625 0.886 30 40 BCEB N#Cc1cc(N2CC(O)(C3CC3)C2)ccn1 84376556 JHQZDTFJXLUQRK-UHFFFAOYSA-N 215.256 0.914 30 40 BCEB CCOc1cccc(/C=N\NC(N)=S)c1O 217037572 UFNGYRWKPXWWKO-SDQBBNPISA-N 239.300 0.958 30 40 BCEB Cn1nnnc1/N=C(\O)c1ccccc1[N+](=O)[O-] 514936 XTYVSWJCMFJFQO-UHFFFAOYSA-N 248.202 0.755 30 40 BCEB O=C1Nc2ccccc2/C1=N/n1cnnc1 2312145 BTLOLAAIEGHEQG-UHFFFAOYSA-N 213.200 0.483 30 40 BCEB C=CCNC(=O)[C@@H](c1ccccc1)n1cnnn1 32074317 HEBLJJXXYLXDJH-LLVKDONJSA-N 243.270 0.565 30 40 BCEB CC(C)=NOc1nc(N)nc(N(C)C)n1 188887 QKRWBSOKWSXEJI-UHFFFAOYSA-N 210.241 0.294 30 40 BCEB O=[N+]([O-])c1ccc(/C=[N+](\[O-])CCO)cc1 1871512 JQBMIZSARKEVQO-YFHOEESVSA-N 210.189 0.516 30 40 BCEB O=S(=O)(O)[C@H](O)C#Cc1ccccc1 3160912 CSQPEWVVPKLFSS-VIFPVBQESA-N 212.226 0.244 30 40 BCEB CC(C)OC(=O)[C@@H](NC=O)C(C)(C)S 5420132 HFUJPGIWUXWVFJ-SSDOTTSWSA-N 219.306 0.761 30 40 BCEB C[C@H]1CCCC[C@@H]1NC(=O)Cn1cnc(C#N)n1 14143305 LQKCYLBNSCNOIA-UWVGGRQHSA-N 247.302 0.845 30 40 BCEB N#Cc1cc(N2CCC(C(N)=O)CC2)ccn1 60537846 ZWTXZTOVQWMZNM-UHFFFAOYSA-N 230.271 0.655 30 40 BCEB C#CCNC(=O)N1CCCN(CCC)CC1 70040215 DTLVNXVGGKSTSC-UHFFFAOYSA-N 223.320 0.747 30 40 BCEB C=CCS(=O)(=O)[C@H](C)C(=O)OCC 71405452 QTWVNCXQTAWLQG-SSDOTTSWSA-N 206.263 0.539 30 40 BCEB Nc1nnc(/N=C/c2ccc(O)cc2)[nH]1 95116141 VGOOOUAIZHNDEZ-VZUCSPMQSA-N 203.205 0.843 30 40 BCEB CN(C)C1CN(C(=O)c2cc(C#N)cn2C)C1 95448383 UZDXPONERCBMSR-UHFFFAOYSA-N 232.287 0.283 30 40 BCEB Nc1ccccc1C(=O)ON1C(=O)CCC1=O 111428953 DRXOKQWAMJXUJN-UHFFFAOYSA-N 234.211 0.490 30 40 BCEB N#C[C@@H]1CCC[C@H]1NC(=O)c1cccc(=O)[nH]1 236397688 SNEKRERCSFRBTR-DTWKUNHWSA-N 231.255 0.797 30 40 BCEB N#C[C@H]1C(=O)NC(=O)C[C@@H]1c1ccccc1 1591884 IYURKDRUWCARNP-NXEZZACHSA-N 214.224 0.956 30 40 BCEB CC(=O)N1CCN(c2ccc(C#N)cn2)CC1 19475410 QSGQDSQDQFHEBQ-UHFFFAOYSA-N 230.271 0.622 30 40 BCEB CCCCOCC(=O)N1CCOC[C@@H]1C#N 75093096 FLQDYWLCBZTESO-JTQLQIEISA-N 226.276 0.554 30 40 BCEB CCN(CC#N)C(=O)c1ccc(C)[nH]c1=O 75125537 QGODONNSYQATMR-UHFFFAOYSA-N 219.244 0.669 30 40 BCEB CC[C@@H](CC#N)NC(=O)c1cnc(NC)cn1 585141600 XUEBBLLDNBRVOU-QMMMGPOBSA-N 233.275 0.940 30 40 BCEB C=CCn1ccn(CC2CCC2)c(=O)c1=O 1888853047 YGUBICQOPZYYJZ-UHFFFAOYSA-N 220.272 0.996 30 40 BCEB Cc1ccc([C@H](NN=C(N)N)[P@@H](=O)O)cc1 4285391 SNZCQHCDDUOMCH-MRVPVSSYSA-N 242.219 0.239 30 40 BCEB O=C1C(N2CCOCC2)=CC(=O)[C@@H]2C=CC=C[C@H]12 100984649 DBPAGYZMHYDSKT-MNOVXSKESA-N 245.278 0.713 30 40 BCEB C#CCOCCC(C(=O)OCC)C(=O)OCC 1639908 AXNHHJGTSWDGKP-UHFFFAOYSA-N 242.271 0.769 30 40 BCEB COC(=O)[C@H]1C[C@H]2O[C@@H]2C[C@H]1C(=O)OC 106341753 OBOPQSIGGSCTEL-ULAWRXDQSA-N 214.217 0.126 30 40 BCEB C#CCN1CCC(C(=O)Nc2ccn(C)n2)CC1 49376334 JIBINIYEYIVXEK-UHFFFAOYSA-N 246.314 0.704 30 40 BCEB COC(=O)/C(C#N)=N\Nc1ccc(O)cc1 4526090 OHVHCQOCYMLWKF-LCYFTJDESA-N 219.200 0.857 30 40 BCEB NC(=O)[C@]1(c2ccccn2)O[C@H]1c1cccnc1 162581 WYPHNEBFNWCGMF-WCQYABFASA-N 241.250 0.929 30 40 BCEB COC1=C(OC)[C@H](O)[C@@H](C)[C@H](C)C1=O 2048392534 KFDGFFQATSDLLS-LYFYHCNISA-N 200.234 0.707 30 40 BCEB biogenic O=C1NCCO[C@@]12O[C@@H]2c1ccccc1 3956856 MXDAWDOBRZUGLS-KOLCDFICSA-N 205.213 0.601 30 40 BCEB C=CCn1nc(C)c(=O)n(CC(C)C)c1=O 22147433 CGKSMJHWTZEYDZ-UHFFFAOYSA-N 223.276 0.555 30 40 BCEB COC(=O)c1coc(C(=O)NC2(C#N)CC2)c1 97115694 LKTZEORMYMESTL-UHFFFAOYSA-N 234.211 0.852 30 40 BCEB C/N=C(\NC)NCc1cn2c(C)cccc2n1 69673439 WVMWUJYLKLFTPD-UHFFFAOYSA-N 231.303 0.938 30 40 BCEB C=CCO[C@@H](C)C(=O)N[C@H]1CCc2nccn2C1 65474517 NRTMPUODMLLSDC-QWRGUYRKSA-N 249.314 0.905 30 40 BCEB C=CCN1C(=S)S[C@H]2CS(=O)(=O)C[C@H]21 4545078 LXJHAHPUOZDVSH-RQJHMYQMSA-N 249.382 0.672 30 40 BCEB CC/N=C(\N)N1CCN(C(=O)OCC)CC1 95959527 JBTJFOVQCDBBCK-UHFFFAOYSA-N 228.296 0.095 30 40 BCEB CCOC[C@@]1(C#N)C[C@@H]1S(C)(=O)=O 217956692 JYMFYAXXRRQPCB-YUMQZZPRSA-N 203.263 0.350 30 40 BCEB CN(C)/C=N/CCNc1ccc([N+](=O)[O-])cn1 16999915 KMRSOZZRJODKGC-DHZHZOJOSA-N 237.263 0.992 30 40 BCEB CCCOc1ccc(/C=N/N=C(N)N)c(O)c1 6173019 GMPPTQLKSODCRG-VGOFMYFVSA-N 236.275 0.788 30 40 BCEB CN/C(S)=N\N=C\c1ccc(O)cc1O 5353557 XKINVHZFLTXVJH-VZUCSPMQSA-N 225.273 0.937 30 40 BCEB COc1cc(/C=N\O)ccc1OCC(=O)O 4832510 GUGOLAZVXAGPNR-WZUFQYTHSA-N 225.200 0.967 30 40 BCEB Nc1nc[nH]c(=O)c1/N=C/c1ccc(O)cc1 6995829 IVZZJTFYWWKPNY-WLRTZDKTSA-N 230.227 0.808 30 40 BCEB CCS(=O)(=O)[C@H]1CC[C@](C#N)(C(=O)O)C1 217944566 FONFITSLJBFGND-CBAPKCEASA-N 231.273 0.568 30 40 BCEB CS(=O)(=O)/N=C(\O)Cc1ccc(N)cc1 34620569 LHUFLXGLSKTRPX-UHFFFAOYSA-N 228.273 0.727 30 40 BCEB CCCN1CCN(c2ncc(C#N)cn2)CC1 96511737 IDGFPFZWZJJTKY-UHFFFAOYSA-N 231.303 0.880 30 40 BCEB CCCn1c(S[C@H](C)C#N)n[nH]c1=O 7531303 XVIHOVXDLPZUIS-ZCFIWIBFSA-N 212.278 0.986 30 40 BCEB CCN1C(=O)/C(=N/NC(=N)N)c2ccccc21 6496972 LXSOLMJTVLVVGL-NTEUORMPSA-N 231.259 0.240 30 40 BCEB C[C@H](CC#N)NCC1CCN(CCO)CC1 69444215 UGWVYEQNUJAKDB-LLVKDONJSA-N 225.336 0.582 30 40 BCEB N#CCC[C@@H](CC#N)N1CCN(CCO)CC1 22859750 QPHIDCFLXKAZFO-LBPRGKRZSA-N 236.319 0.182 30 40 BCEB CN(CCO)c1ccc([N+](=O)[O-])cc1C#N 6250458 ZNNKERQHJRMCOF-UHFFFAOYSA-N 221.216 0.895 30 40 BCEB CN/C(N)=N/Cc1ccccc1N1CCOCC1 95958202 FFYSBYMYIWUMMH-UHFFFAOYSA-N 248.330 0.557 30 40 BCEB Cc1nn(C)c(C)c1C(=O)N[C@H](C)C#N 40350244 JIXYDLLTWPZVDG-ZCFIWIBFSA-N 206.249 0.679 30 40 BCEB COC(=O)/C(=N\O)c1ccccc1[N+](=O)[O-] 1565504719 JNKUMVNMUUDKOX-NTMALXAHSA-N 224.172 0.946 30 40 BCEB O=S1(=O)C=C[C@@H](/N=C/c2ccncc2)C1 2402526 FQZVBDKVVJXTNC-CEXMDJMXSA-N 222.269 0.811 30 40 BCEB CS(=O)(=O)C/C(=N/O)c1cccc(N)c1 96524441 LYEQBCXYAACOCZ-LUAWRHEFSA-N 228.273 0.492 30 40 BCEB C[C@@H](O)CNC1=CC(=O)c2ccccc2C1=O 101415498 HEXIEXJTSMJSLO-MRVPVSSYSA-N 231.251 0.920 30 40 BCEB C[C@H]1CN(c2ccc(C#N)nn2)C[C@@H](C)O1 301848939 VSMFISWZISYKKT-DTORHVGOSA-N 218.260 0.962 30 40 BCEB N#CCCOCNC(=O)NCOCCC#N 1587112 ABKIJANGIQMUAA-UHFFFAOYSA-N 226.236 0.061 30 40 BCEB O=Cc1ccc(/C=N/n2cnnc2)cc1 2771639 SLSVUCGPWOFBGO-WLRTZDKTSA-N 200.201 0.973 30 40 BCEB O=C(C=C1NCCN1)c1ccc2c(c1)OCO2 103584582 WWFZGZAFRVJMNU-UHFFFAOYSA-N 232.239 0.632 30 40 BCEB N#Cc1ccc(Nc2cnn(CCO)c2)nc1 58179856 VGAFSICFBQBZJZ-UHFFFAOYSA-N 229.243 0.886 30 40 BCEB C=C(C)CN1C[C@@H](C)O[C@@H](C(=O)OC)C1 89496871 XMARMSBXUIDAJO-NXEZZACHSA-N 213.277 0.825 30 40 BCEB C[C@H]1C[C@](C)(C(=O)O)C/C1=N\NC(N)=S 217892883 DFTBNHNPRXBYBL-WMUTWEKKSA-N 229.305 0.696 30 40 BCEB CCn1cc(S(=O)(=O)NC[C@@H](C)C#N)cn1 80628944 ICGOLDZTTONYOM-QMMMGPOBSA-N 242.304 0.341 30 40 BCEB CSc1nc(N)c(C(N)=O)cc1C#N 31719769 NQECIZDSNBYTLA-UHFFFAOYSA-N 208.246 0.356 30 40 BCEB C=CCOCc1nn(C)c2c1CNCC2 306138882 SJYKFYUQSIGYLC-UHFFFAOYSA-N 207.277 0.768 30 40 BCEB O=C(O)c1ccccc1/C=N\N=C1NCCN1 31861340 JAWWJOZWSGNBQZ-AUWJEWJLSA-N 232.243 0.268 30 40 BCEB C=CCNC(=O)[C@H](C)SCC(=O)NC 225643258 AASYTCQUADJEHK-ZETCQYMHSA-N 216.306 0.156 30 40 BCEB Cc1nc(N=C(N)N)nc2cc3c(cc12)OCO3 6130222 CXJGGSITRFOXON-UHFFFAOYSA-N 245.242 0.572 30 40 BCEB biogenic Cc1c(C(=O)/C=C/N(C)C)nnc2ccnn12 38701000 QRORAMZLZWTGBX-FNORWQNLSA-N 231.259 0.691 30 40 BCEB O=C1NCCN/C1=C/C(=O)c1ccc(F)cc1 96232852 WMWJQAJQHVDGQG-JXMROGBWSA-N 234.230 0.612 30 40 BCEB CN(C[C@H]1COCCO1)c1nccc(C#N)n1 1888844593 MKQTYMVIKQXRFH-JTQLQIEISA-N 234.259 0.200 30 40 BCEB Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C#N)n1 575447672 FNMUJDMHLCPZQR-UHFFFAOYSA-N 233.080 0.591 30 40 BCEB CN1CC(=O)N(Cc2cccc(C#N)c2)C1=O 20296459 DGKBDWXUKNDHGK-UHFFFAOYSA-N 229.239 0.952 30 40 BCEB in-vitro CC[C@H]1CN(CC(=O)NCCC#N)CCO1 27116802 QRZXVIYSNKQBQJ-JTQLQIEISA-N 225.292 0.127 30 40 BCEB O=c1[nH]cc(/C=N\Nc2ccccc2)c(=O)[nH]1 72952710 KUCAEENKTLDCGM-QPEQYQDCSA-N 230.227 0.509 30 40 BCEB CC[C@H](C#N)NC(=O)c1ncccc1O 95942153 LHHYZUGLSVPOFB-SSDOTTSWSA-N 205.217 0.819 30 40 BCEB Cc1nc(C#N)cc(N[C@H](C(N)=O)C(C)C)n1 308331472 KSWRHPJFJMGXJB-JTQLQIEISA-N 233.275 0.579 30 40 BCEB CC/N=C(/NCCOC)NCCN1CCCC1 75583035 OOCUKXXQABVHRK-UHFFFAOYSA-N 242.367 0.284 30 40 BCEB CC1(OCC/N=C(\N)N2CCOCC2)CCC1 195544351 SESXPCOGCUFJIK-UHFFFAOYSA-N 241.335 0.593 30 40 BCEB N/C(=N/C[C@H]1CCC=CO1)N1CCOCC1 252489575 JUDBRQFOCKQLDX-SNVBAGLBSA-N 225.292 0.326 30 40 BCEB CCNC(=S)N/N=C1\C(=O)Nc2ccccc21 17723252 DKTYAIHIAVFGQO-UHFFFAOYSA-N 248.311 0.827 30 40 BCEB CC1(C)N=c2ccc(=C(C#N)C#N)cc2N1 500961 HNLODHQAQGSYIF-UHFFFAOYSA-N 210.240 0.666 30 40 BCEB Cc1nnc(N/N=C/c2ccccc2)n1N 3881000 PMVXVFABPIJRSJ-KPKJPENVSA-N 216.248 0.746 30 40 BCEB CCC1(O)CN(c2cccc(C#N)n2)C1 84358909 JLVDIDPDBZSLFZ-UHFFFAOYSA-N 203.245 0.914 30 40 BCEB C=CCN(CC=C)C(=O)Cn1nnnc1CCC 89960596 XVDXNQAIHGFLMD-UHFFFAOYSA-N 249.318 0.826 30 40 BCEB CC[C@H](CN/C(N)=N/CCOC)N1CCCC1 66245275 QBNXIPYNRDBIIS-LLVKDONJSA-N 242.367 0.412 30 40 BCEB O=C(CCCn1cnc2ccccc2c1=O)NO 217603515 HQOJAPKBPGQXLG-UHFFFAOYSA-N 247.254 0.682 30 40 BCEB C=CCNS(=O)(=O)c1cnn(C(C)C)c1 72239315 WRMRTAZPLASGPS-UHFFFAOYSA-N 229.305 0.928 30 40 BCEB CC(=O)Nc1ccc(CC(=O)NO)cc1 701315566 FGDRCFYUWICTBX-UHFFFAOYSA-N 208.217 0.693 30 40 BCEB CCOC(=O)C[N+]1(C)[C@H]2CC[C@H]1CC(O)C2 104185116 ZVYHEDHPSDOZIG-QKIYJJFGSA-N 228.312 0.682 30 40 BCEB O=CC(C=O)=NNc1ccccc1[N+](=O)[O-] 16450472 FMCYSCMCGKCQKV-UHFFFAOYSA-N 221.172 0.761 30 40 BCEB NC(=S)NN=C1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 100423414 AQWJZFGBGIWZLJ-YFHNAJJPSA-N 239.344 0.747 30 40 BCEB NC(=S)N/N=C1\CCCC\C1=N\O 8655156 NLLAEPLURFARKG-LDABVSGMSA-N 200.267 0.580 30 40 BCEB N#Cc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1 61844804 ZHTZCCKHIMZSGB-UHFFFAOYSA-N 249.255 0.477 30 40 BCEB CCS(=O)(=O)[C@H]1C[C@@]1(C#N)COC 217965947 JMWINHGZGMELAN-JGVFFNPUSA-N 203.263 0.350 30 40 BCEB Cc1cc(C)n(CC(=O)NC[C@H]2CO2)n1 95096775 SIQHYBMLDHAOJP-VIFPVBQESA-N 209.249 0.015 30 40 BCEB Nn1cnnc1N/N=C/c1cccc(O)c1 5671326 NFQFHADHPZHUNV-VZUCSPMQSA-N 218.220 0.144 30 40 BCEB COC(=O)c1ccc(/C=N/Nc2nnn[nH]2)cc1 6228872 RQZNUDAEENDGHJ-IZZDOVSWSA-N 246.230 0.432 30 40 BCEB CC1=CC[C@@]2(C#N)C(=O)N=C(N)[C@]2(C#N)C1 1271161 PLAQVIDOBMOTBN-GHMZBOCLSA-N 214.228 0.644 30 40 BCEB O=C(/C=C\c1cccc(C(=O)NO)c1)NO 31261188 OYKBQNOPCSXWBL-PLNGDYQASA-N 222.200 0.324 30 40 BCEB in-vitro CC(C)CC1(C)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 17301055 AIALNDMYGLCNJD-USUYBEQLSA-N 233.271 0.975 30 40 BCEB O=C1CN(/N=C/c2ccc(C(=O)O)cc2)C(=O)N1 23042738 SLIGTDFDPAQYIL-LFYBBSHMSA-N 247.210 0.271 30 40 BCEB N#Cc1c[nH]c2nc(-c3cccnc3)nn2c1=N 105893969 AFBFVEXJRWRMBR-UHFFFAOYSA-N 237.226 0.471 30 40 BCEB N#C[C@]1(CO)CO[C@@H]2Cc3ccccc3[C@H]2N1 725343411 YBQAGVMAJLVLCP-UPJWGTAASA-N 230.267 0.527 30 40 BCEB CC1=CC[C@@]2(C#N)C(=O)N=C(N)[C@@]2(C#N)C1 1271160 PLAQVIDOBMOTBN-MNOVXSKESA-N 214.228 0.644 30 40 BCEB O=c1[nH]cc(/N=C/c2ccccc2O)c(=O)[nH]1 17001466 NUHGUNMMYBNXAG-LFYBBSHMSA-N 231.211 0.519 30 40 BCEB N/C(C[C@H]1C(=O)Nc2ccccc21)=N\O 21966919 FLEMYJFXWAUBBN-SSDOTTSWSA-N 205.217 0.859 30 40 BCEB in-vitro C[C@H](N)C(=O)NCc1ccc(C#N)cc1 37748543 AZPXLGIOKIAZDP-QMMMGPOBSA-N 203.245 0.522 30 40 BCEB N#CC1(C#N)[C@@H](c2ccccc2)[C@]1(C#N)C(N)=O 1643321 RJZFGCZHAAOOPV-ZWNOBZJWSA-N 236.234 0.813 30 40 BCEB O=c1nc(N/N=C/c2cccc(O)c2)cc[nH]1 1905152 DRGZRZKQHJCYPT-NTUHNPAUSA-N 230.227 0.922 30 40 BCEB C=CCN(CC=C)[C@@H]1CCO[C@@H](OC)[C@@H]1O 5662562 UHIBOCYMIIIVGS-IJLUTSLNSA-N 227.304 0.783 30 40 BCEB C=CCO[C@H]1CO[C@@H]2[C@@H](OCC=C)CO[C@@H]12 17301366 VPRMGOPLYBDBLB-FIQHERPVSA-N 226.272 0.926 30 40 BCEB C#CCNC(=O)c1ccnc(OCCOC)c1 183462005 KXQSZNYNANSSEV-UHFFFAOYSA-N 234.255 0.470 30 40 BCEB CS(=O)(=O)[C@H]1CC[C@@](C#N)(C=O)C1 217933097 MJVKJDPTDJZYQU-JGVFFNPUSA-N 201.247 0.292 30 40 BCEB CC#CCCN1C(=O)N2CC3CC2(C3)C1=O 656812491 HONHEOJLFGLDRN-UHFFFAOYSA-N 218.256 0.826 30 40 BCEB Cn1cnc(B2OC(C)(C)C(C)(C)O2)n1 714846173 YQXPRZHGZXULNB-UHFFFAOYSA-N 209.058 0.114 30 40 BCEB O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCOCC1 100950436 LJIKQVAGGASBBC-DHARIXBFSA-N 210.277 0.947 30 40 BCEB C[C@H]1CN(c2ncccc2C#N)CCN1 52783338 MWHUOOSPENTGPA-VIFPVBQESA-N 202.261 0.751 30 40 BCEB C[C@H]1CN(CC(=O)NCCC#N)C[C@@H](C)O1 27269788 JXYPISKRLWKQBQ-AOOOYVTPSA-N 225.292 0.125 30 40 BCEB O=C([C@H]1CCCO1)N1CCC(=NO)CC1 12946169 XRHXBCAUOKMJKD-SECBINFHSA-N 212.249 0.618 30 40 BCEB in-vitro C=CCNC(=O)c1cccc(C(=O)NCC=C)n1 5899207 IZTXUCVDXIGKOW-UHFFFAOYSA-N 245.282 0.913 30 40 BCEB O=C(/C=N/O)Nc1ccc2c(c1)OCO2 7975018 LVYDLZFUOFOSLJ-ONNFQVAWSA-N 208.173 0.814 30 40 BCEB COC[C@H](C)Oc1c(N)cc(C#N)n1C 225876797 XHMZNJKGWBRDKA-ZETCQYMHSA-N 209.249 0.893 30 40 BCEB O=C1CCN(CC#Cc2ccc(F)cc2)CCN1 95431185 NJIXAWPIVCBHCY-UHFFFAOYSA-N 246.285 0.999 30 40 BCEB N=C(N)N/N=C/c1cnc(N2CCCCC2)nc1 255189993 UHFGMEORTHTYLN-LZYBPNLTSA-N 247.306 0.284 30 40 BCEB COc1cc(C/C(=N/O)C(=O)O)ccc1O 16968828 ORLNMIHKAMNRSW-XFFZJAGNSA-N 225.200 0.858 30 40 BCEB CCOc1cc(/C=N\NC(N)=S)ccc1O 20164029 CFEVJBPVXXAVRL-SDQBBNPISA-N 239.300 0.958 30 40 BCEB COCC1=C([N+](=O)[O-])C(C)=NC(=O)[C@H]1C#N 4064256 FUDSYZLJLJCJPH-LURJTMIESA-N 223.188 0.304 30 40 BCEB COC(=O)[C@@]1(C)OS(=O)(=O)c2ccccc21 5664302 QMFREQKSBRDOOS-JTQLQIEISA-N 242.252 0.794 30 40 BCEB CCN1CC[C@H](COS(C)(=O)=O)C1 39320974 WMYXUONJISVSQZ-QMMMGPOBSA-N 207.295 0.304 30 40 BCEB CCOC(=O)C1CCN(C/C(N)=N/O)CC1 43769333 XSDBRCLNOMYTKI-UHFFFAOYSA-N 229.280 0.008 30 40 BCEB CC#CCN1C[C@@H](C(=O)OC)O[C@H](C)C1 84670772 YZYXSVMJWCGRSY-ZJUUUORDSA-N 211.261 0.272 30 40 BCEB C=C(Cl)CN1CCCN(CC(=O)OC)CC1 95432231 SJFCXXWMVBOLRG-UHFFFAOYSA-N 246.738 0.920 30 40 BCEB N#Cc1cc(N2CCOCC2=O)ccc1C=O 228944722 WTIYRPRIWOBZMF-UHFFFAOYSA-N 230.223 0.734 30 40 BCEB N#C[C@@H]1COCCN1C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 102683123 HGJBDKPKXTYWMW-NNYUYHANSA-N 232.283 0.950 30 40 BCEB CCOC(=O)[C@H](C)/C(C)=N/NC(N)=S 8684254 IMPQYMOPTCHZIH-QPFHMGCWSA-N 217.294 0.395 30 40 BCEB COC(=O)CCCNC(=O)c1cc(C#N)c[nH]1 175071881 MRQJXKMLAQXTSA-UHFFFAOYSA-N 235.243 0.569 30 40 BCEB C=CCNC(=O)[C@H](C)N1CCN(C(C)C)CC1 69484391 WSTAWUDOXJQKFU-LBPRGKRZSA-N 239.363 0.703 30 40 BCEB NC(N)=NC1=C(Cl)C(=O)c2ccccc2C1=O 31667029 ODRHRYDINUZZGB-UHFFFAOYSA-N 249.657 0.789 30 40 BCEB C=CCCN1CCC(CS(N)(=O)=O)CC1 89992095 ODHXLBMJGFEYOB-UHFFFAOYSA-N 232.349 0.563 30 40 BCEB CC1(C)SC[C@@H]1NC(=O)CCC=O 308305397 OEAUNVLGHIKAHV-ZETCQYMHSA-N 201.291 0.976 30 40 BCEB N#CC(C#N)=c1[nH]c(=C(C#N)C#N)c2ccccc12 5999980 HZQRBKKJZNYDDX-UHFFFAOYSA-N 243.229 0.564 30 40 BCEB N#Cc1cccnc1N1CCN(C=O)CC1 41228838 NVPSNBQWSKTOKA-UHFFFAOYSA-N 216.244 0.232 30 40 BCEB in-vitro COC[C@@H](C)N/C(N)=N/Cc1nccs1 170907314 NPFRTALSRZXOEX-SSDOTTSWSA-N 228.321 0.582 30 40 BCEB CC(=O)N1CCN(c2ncc(C#N)cc2C)CC1 72222683 QCDOYLJYPIIPSD-UHFFFAOYSA-N 244.298 0.930 30 40 BCEB O=[N+]1C=CC(=N[N]c2cc[n+]([O-])cc2)C=C1 328580427 WTLCFZNZHTUXTI-UHFFFAOYSA-N 216.200 0.732 30 40 BCEB CCC(CC)(CN/C(=N\C)NC)N(C)C 58304771 JYVHKSLDZNJITF-UHFFFAOYSA-N 214.357 0.902 30 40 BCEB CC[C@H]1CN(CCC#N)CCN1CCOC 69840481 MAXCMMLMIYFWFD-LBPRGKRZSA-N 225.336 0.943 30 40 BCEB C#CCCNC(=O)NCC(=O)Nc1cccnc1 72282451 SHFATAVUCIENCE-UHFFFAOYSA-N 246.270 0.343 30 40 BCEB CC/N=C1/N[C@@H]2C(O)=C(O)[C@@H](CO)O[C@@H]2S1 1560409997 GMRGZGOMSMZWLP-OKMMGKLZSA-N 246.288 0.112 30 40 BCEB N=C(N)N/N=C1/CCOc2ccccc21 58800400 CHKVVWOBVCUEJB-JYRVWZFOSA-N 204.233 0.656 30 40 BCEB O=C1CS/C(=N/N=C\c2ccco2)N1 4737299 QDZWHNCXVHRCKP-WTKPLQERSA-N 209.230 0.833 30 40 BCEB CC(C)(O)[C@@](C)(O)C#C[C@@](C)(O)C(C)(C)O 16968515 BJEXWJSWDHTAHH-TXEJJXNPSA-N 230.304 0.034 30 40 BCEB C=CCC[C@@H](O)CN(C)[C@@H]1CCS(=O)(=O)C1 95966174 VMOIGEGNYWYMIK-GHMZBOCLSA-N 247.360 0.432 30 40 BCEB CNC(=NCCCCn1ccccc1=O)NC 97000456 CFQZCUIUXRIBBG-UHFFFAOYSA-N 236.319 0.423 30 40 BCEB C#CCn1nc2ccc(C(=O)OC)cc2n1 218253897 OPFRRUNARHOCSS-UHFFFAOYSA-N 215.212 0.851 30 40 BCEB C=CC[C@H](C(=O)NC[C@@H](O)CO)c1ccccc1 1558673195 ROJGOEKQUVNGBD-OLZOCXBDSA-N 249.310 0.816 30 40 BCEB CCOC(=O)[C@H](C#N)NC(=O)Cc1ccccc1 1646260 KYWHXVKBINAZLZ-NSHDSACASA-N 246.266 0.801 30 40 BCEB CN(C)c1ccc(C(=O)NCC#N)cn1 79333547 VGVBUNYEZXVXID-UHFFFAOYSA-N 204.233 0.401 30 40 BCEB COc1cccc(/C=N\NC(N)=S)c1O 33389949 ZOZTWVGHQKXQOZ-WZUFQYTHSA-N 225.273 0.568 30 40 BCEB C[C@@H](OCC1CC1)C(=O)n1ncc(C#N)c1N 57557093 SINVXRVLRDRBON-SSDOTTSWSA-N 234.259 0.792 30 40 BCEB CCOc1cccc(/C=N/N=C(N)N)c1O 6270918 HUTSOJFMFZFEHS-AWNIVKPZSA-N 222.248 0.398 30 40 BCEB C=CCNC(=O)CN1CCCSCC1 89985541 RKEHITFCCLVSAW-UHFFFAOYSA-N 214.334 0.728 30 40 BCEB CCOC(=O)[C@@]1(C#N)CC[C@@H](S(C)(=O)=O)C1 217933467 YGCUGCKKWZRCSP-SCZZXKLOSA-N 245.300 0.657 30 40 BCEB CC/N=C1/S[C@@H](CC(=O)NC)C(=O)N1CC 100865965 BEQNFKWEVIZVSW-RMOXJXDMSA-N 243.332 0.462 30 40 BCEB ON=C1/C(=N\O)CC2(C/C1=N\O)OCCO2 100667609 RDCIKEVIDOSXDO-UQMMRQSGSA-N 229.192 0.014 30 40 BCEB COC(=O)c1cc(C)n2ncc(C#N)c2n1 2752114 GNBKRMZIKMSIMV-UHFFFAOYSA-N 216.200 0.696 30 40 BCEB O=C(NO)c1n[nH]c(=O)c2ccccc12 6623361 VHKVKWMROUHYLO-UHFFFAOYSA-N 205.173 0.042 30 40 BCEB C=C1CCCN(c2nccn(C)c2=O)C1 618254099 DKCGIGCTAMVYNO-UHFFFAOYSA-N 205.261 0.937 30 40 BCEB C#CCNC(=O)CCNC(=O)c1ccsc1 32727361 JCOKCYBLVBRABR-UHFFFAOYSA-N 236.296 0.617 30 40 BCEB O=C1C=CC(=O)C(SCCC(=O)O)=C1 1702829 BUCLNUKZGZOYPU-UHFFFAOYSA-N 212.226 0.786 30 40 BCEB N#CC[C@@H](O)CNC(=O)c1ccccc1 2042466 HUWKXUIVXXMPDB-SNVBAGLBSA-N 204.229 0.691 30 40 BCEB COc1ncnc(N(C)CC#N)c1[N+](=O)[O-] 4974803 VDQJZLJZJGNHBL-UHFFFAOYSA-N 223.192 0.353 30 40 BCEB O/N=C1/[C@@H](N2CCOCC2)[C@@H]2CC[C@@H]1C2 100950433 LJIKQVAGGASBBC-BLCBKKDUSA-N 210.277 0.947 30 40 BCEB CC(C)CCCNCCNC(=O)/C=N/O 2224886 QHTVVFDZSYXSOC-MDWZMJQESA-N 215.297 0.588 30 40 BCEB N#CCOC(=O)C[C@@H](NC(N)=O)c1ccccc1 11685967 XDGQATFCVVOEQO-SNVBAGLBSA-N 247.254 0.853 30 40 BCEB O=c1nc(N/N=C/c2ccco2)cc[nH]1 4956088 LUNVCXKQESJGPH-IZZDOVSWSA-N 204.189 0.809 30 40 BCEB C#CCOc1ccc(/C=N\NC(=N)N)cc1 33362265 UZMRHQFKPUGAGP-ZSOIEALJSA-N 216.244 0.516 30 40 BCEB CN1CCN(c2c(N)cc(C#N)n2C)CC1 225868916 ASVPWGABOCWAHB-UHFFFAOYSA-N 219.292 0.231 30 40 BCEB C[C@@]12CC[C@@H]3/C(=N/O)[C@]1(C(=O)NO)OC[C@]32C 252516655 VTWGCEQOZFIAIK-ONUPHFPFSA-N 240.259 0.527 30 40 BCEB COc1cccc(C[C@H](C#N)C(N)=O)c1O 1775968194 MVTXCNFNIZVWQZ-MRVPVSSYSA-N 220.228 0.568 30 40 BCEB CCNC(=S)N/N=C/c1cccn1C 6891542 BGXXUSYMXVNRAE-YRNVUSSQSA-N 210.306 0.843 30 40 BCEB CN(C)CCNCC(=O)Nc1ccc(C#N)cc1 22584088 AETICDRRRIPJNL-UHFFFAOYSA-N 246.314 0.648 30 40 BCEB CC(C)(C)C(=O)[C@H]1[C@@]2(C#N)C(=O)N=C(N)[C@@]12C#N 36559008 CEAUOTALZQQKAH-KKIHLJRUSA-N 244.254 0.149 30 40 BCEB N#Cc1nccn1CC(=O)N1CCCC1 94939693 KOPRSDDLNSQYKA-UHFFFAOYSA-N 204.233 0.377 30 40 BCEB CN(c1ccc(N)cc1C#N)S(C)(=O)=O 223701696 MOWKDZJWWNPANQ-UHFFFAOYSA-N 225.273 0.536 30 40 BCEB COc1cccc(/C=N\n2cncn2)c1O 1877361 DENMHZUOBIGFJT-XGICHPGQSA-N 218.216 0.875 30 40 BCEB CCNc1nc(NOC)nc(OCC#N)n1 2294778 XELGQKNWWAGOFS-UHFFFAOYSA-N 224.224 0.179 30 40 BCEB CC[C@@H](C)S(=O)(=O)/N=C(\O)c1cnn(C)c1 97107185 NIVLLIOVYFNBIA-SSDOTTSWSA-N 245.304 0.853 30 40 BCEB C#CCNC(=O)c1ccc2c(c1)OCC(=O)N2 12908635 AOAAHGCHZFLKLT-UHFFFAOYSA-N 230.223 0.381 30 40 BCEB N#CC1(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCCC1 84137263 DFJNLCVUFWFMHS-HTQZYQBOSA-N 223.232 0.604 30 40 BCEB CN(/N=C(/C(=O)O)c1ccccc1)C1=NCCN1 17258490 HIVZBGYZUJHJTG-XNTDXEJSSA-N 246.270 0.366 30 40 BCEB N#CC1(C#N)[C@@H](C(N)=O)[C@@H]1C(=O)c1ccccc1 15109869 JJZLMAVDIQQSTE-NXEZZACHSA-N 239.234 0.634 30 40 BCEB C#CCNC(=O)Cn1cnc2ccsc2c1=O 26020367 WJJDDXCJHAIGIX-UHFFFAOYSA-N 247.279 0.207 30 40 BCEB Cc1nn(C)c(C)c1C/C(O)=N/c1ncn[nH]1 26259570 JCRVVCHWBFOZQL-UHFFFAOYSA-N 234.263 0.986 30 40 BCEB C=CCN(C)C(=O)N[C@@H](C)[C@@H]1CN(C)CCO1 195570696 HEAPRBFICXDFGQ-QWRGUYRKSA-N 241.335 0.533 30 40 BCEB C#CCCOC(=O)C1=NN(C)C(=O)CC1 60372848 RTNHCWAIEMJQFX-UHFFFAOYSA-N 208.217 0.161 30 40 BCEB CC/N=C1\S[C@@H](CC(N)=O)C(=O)N1CC 13151358 CHKBMLRREXZXGI-UPKCTGGXSA-N 229.305 0.202 30 40 BCEB N#Cc1cccc(NC(=O)Cn2cnnn2)c1 12599858 CIOLCZIYCCNOAL-UHFFFAOYSA-N 228.215 0.183 30 40 BCEB C[n+]1cc(C2=C(O)CCCC2=O)sn1 4261439 SDYQOMAMJHXEML-UHFFFAOYSA-O 211.266 0.990 30 40 BCEB COc1ccc(C(=O)NCC#N)cc1OC 2807322 DOJLIALLFQLKEW-UHFFFAOYSA-N 220.228 0.957 30 40 BCEB biogenic CSCCCC(=O)N1CCOC[C@@H]1C#N 96449684 XBJYRFPACQGFSZ-VIFPVBQESA-N 228.317 0.881 30 40 BCEB C#CCNC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 97016361 UVLYSXKZACJQKP-AAEUAGOBSA-N 236.315 0.956 30 40 BCEB COc1ccc(/C=N\NC(=N)N)cc1OC 33342882 DXGFSVGRWOIULD-MLPAPPSSSA-N 222.248 0.521 30 40 BCEB C[C@@H](COC[C@@H]1CO1)O[C@H](C)COC[C@@H]1CO1 85221297 HRYJRCRQCUEFLB-WRWGMCAJSA-N 246.303 0.611 30 40 BCEB O=S1(=O)CC[C@@H](N/N=C/c2ccco2)C1 5896591 KECSJESVFRBKDB-VSBFRKNKSA-N 228.273 0.390 30 40 BCEB CO[C@@H]1[C@H](/C=[N+](/C)[O-])O[C@@H]2OC(C)(C)O[C@@H]21 17140627 YHHYODPKMSAGLD-RWBQCNCLSA-N 231.248 0.089 30 40 BCEB N#Cc1ccc(COC(=O)[C@H]2CCC(=O)N2)cc1 3283796 LGPJFVYBDDHOJE-LLVKDONJSA-N 244.250 0.880 30 40 BCEB COS(=O)(=O)c1ccccc1[N+](=O)[O-] 5998120 BRRWEJXLJPHMBE-UHFFFAOYSA-N 217.202 0.930 30 40 BCEB COC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OC 6179606 OBOPQSIGGSCTEL-KVFPUHGPSA-N 214.217 0.126 30 40 BCEB O=[N+]([O-])c1ccc(/C=C/C=N/Nc2nn[nH]n2)o1 6472954 XUJMZFFOJVUBGL-RPFQBYKKSA-N 249.190 0.812 30 40 BCEB Cn1cnn(CCCC(C)(C)C#N)c1=O 95442107 DRSVPLPTYYJGNH-UHFFFAOYSA-N 208.265 0.912 30 40 BCEB CCS(=O)(=O)[C@@H]1C[C@@H](C)[C@@](C#N)(CO)C1 217450168 ODXOUZHRLKWWSE-BBBLOLIVSA-N 231.317 0.722 30 40 BCEB C#CCNC(=O)CCc1c(C)nn(C)c1C 25253548 FWFAQXMTTWMBHE-UHFFFAOYSA-N 219.288 0.719 30 40 BCEB C#CCN1CCN(Cc2ccnn2C)CC1 95452747 BDWOHJUVAXKVRI-UHFFFAOYSA-N 218.304 0.171 30 40 BCEB C=CCNC(=O)CN[C@@H](C)C1CCOCC1 95985378 MHIWIDQUBSYORU-JTQLQIEISA-N 226.320 0.693 30 40 BCEB N#Cc1cc(N2CC[C@H](CO)C2)ccn1 61812800 YVFHFGDURDQJBB-VIFPVBQESA-N 203.245 0.772 30 40 BCEB CC#CCN1CCO[C@@H](CC(=O)OC)C1 89914015 BOJOFUKBKVUBBB-JTQLQIEISA-N 211.261 0.274 30 40 BCEB CCOc1ccc(/C=N/N=C(N)N)cc1OC 5967592 SIMPNBYTVLOPNP-VGOFMYFVSA-N 236.275 0.701 30 40 BCEB CCOc1cccnc1/C=N\NC(N)=S 17419119 HVSPGPWUVBAKPF-SDQBBNPISA-N 224.289 0.647 30 40 BCEB CC(=O)CN/C(C)=N/N=C(\C)CNC(C)=O 5287852 WBKDUWAFNJWPAU-NTUHNPAUSA-N 226.280 0.095 30 40 BCEB N#Cc1[nH]c(=O)n(-c2ccc([N+](=O)[O-])cc2)c1N 1638898 YSYCGKUUVXCBME-UHFFFAOYSA-N 245.198 0.528 30 40 BCEB NC(N)=N/N=C/c1c(Cl)nc2n1CCS2 5600196 FJHASOKORXRLTI-QDEBKDIKSA-N 244.711 0.250 30 40 BCEB N#C/C(=N/Nc1ccccc1[N+](=O)[O-])C(N)=O 6343720 IBNPRTBRIYPXGJ-QPEQYQDCSA-N 233.187 0.372 30 40 BCEB N#CCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 17992818 PKYUPUXERJBLBN-IUCAKERBSA-N 204.229 0.851 30 40 BCEB CC[C@H](C)/N=C(\N)NCCC(=O)N(CC)CC 65503034 DYFYUCZXJHUTOD-JTQLQIEISA-N 242.367 0.948 30 40 BCEB C/N=C(/NCc1cc[nH]n1)N[C@@H]1C[C@@H]1C 83908784 QBSSLCJWJUITNK-IONNQARKSA-N 207.281 0.483 30 40 BCEB CCOC(=O)[C@]1(C#N)C[C@@H]1CS(=O)(=O)CC 96525618 UEKWAUOGHTVSJX-SCZZXKLOSA-N 245.300 0.514 30 40 BCEB C=CCNc1ncnc2c1cnn2CCO 97200300 JTUCXSCHCXAAMM-UHFFFAOYSA-N 219.248 0.417 30 40 BCEB N/C(=N/O)c1cn(-c2ccccc2)nn1 98212446 JQEWGNDMTYYGBK-UHFFFAOYSA-N 203.205 0.362 30 40 BCEB CN1C(=O)C/C(=N\OCc2ccccc2)C1=O 102063777 ICSKHKMOCHVEDH-JLHYYAGUSA-N 232.239 0.948 30 40 BCEB C(=N/C12CN3CN(CN(C3)C1)C2)\c1ccccn1 102568766 POSDAENMDGHYIJ-PJQLUOCWSA-N 243.314 0.059 30 40 BCEB N#CC1(C#N)OC(C#N)(C#N)[C@H]2SC=C[C@H]21 480717 UJBGHYSWXRKNPY-SFYZADRCSA-N 228.236 0.834 30 40 BCEB N#Cc1ccc2nc(NC[C@@H](O)CO)ccc2c1 97103098 KLSCAYMWGDDKSE-LLVKDONJSA-N 243.266 0.872 30 40 BCEB Cc1cccc(NC(=O)CN(C)CC#N)n1 69416098 HQGFIXPFALUWCM-UHFFFAOYSA-N 218.260 0.784 30 40 BCEB CS(=O)(=O)/N=C(\O)c1cccc(C(=O)O)c1 95348226 IQYQWQZLCQYPJS-UHFFFAOYSA-N 243.240 0.649 30 40 BCEB C=CCCN1C[C@@H](C)O[C@@H](C(=O)OC)C1 89496890 UZVHGVPDPQOXIL-NXEZZACHSA-N 213.277 0.825 30 40 BCEB CNc1ncccc1/C=N/NC(N)=S 217038429 ZQNGPMWCTORXHN-LFYBBSHMSA-N 209.278 0.290 30 40 BCEB N#Cc1ccc(CNC(=O)[C@@H]2CCN2)cc1 36456533 ZIMRBHYLKJIANL-NSHDSACASA-N 215.256 0.536 30 40 BCEB in-vitro COc1nc(C#N)nc(N2CCCC2)n1 109493 DPZWKXVRBXCHMS-UHFFFAOYSA-N 205.221 0.352 30 40 BCEB C[C@@H](Cn1cc(Cl)cn1)/C(N)=N/O 12395533 JTBHKCIWAWOIAM-YFKPBYRVSA-N 202.645 0.919 30 40 BCEB C=CCNC[C@H](NC(=O)OC(C)(C)C)C(=O)O 34458408 RNFLOGZMOGZOCD-QMMMGPOBSA-N 244.291 0.740 30 40 BCEB CO[C@@H]1C(=O)N(c2ccccc2F)[C@@H]1C=O 218281105 JCFYIVRZPZURFE-ZJUUUORDSA-N 223.203 0.755 30 40 BCEB O=C(O)[C@@H]1C=CC[C@H]2[C@H](O)C=CC(=O)[C@@H]12 1684552 IZTKKSDDRFMLJJ-OKJYPTKPSA-N 208.213 0.379 30 40 BCEB N#CCC(=O)NN1Cc2ccccc2C1=N 3197865 NMNBKPLEQJNQAI-UHFFFAOYSA-N 214.228 0.772 30 40 BCEB C=C(C)CN(CC)C(=O)[C@H]1CC(=O)N(C)C1 46195444 OXLPLRXYEFNYDU-JTQLQIEISA-N 224.304 0.889 30 40 BCEB CCOc1cc(S(N)(=O)=O)ccc1C#N 4618652 JAKRAHJUSBISGB-UHFFFAOYSA-N 226.257 0.604 30 40 BCEB CCS(=O)(=O)[C@@H]1CC[C@](C#N)(C(=O)O)C1 217944480 FONFITSLJBFGND-APPZFPTMSA-N 231.273 0.568 30 40 BCEB C/N=C/c1c(NC)nc2ccccn2c1=O 96517720 GVWJNJZSXFWUFG-KPKJPENVSA-N 216.244 0.785 30 40 BCEB COCCN(CCC#N)c1nccc(OC)n1 95972168 JVFVVNHXBWOXLQ-UHFFFAOYSA-N 236.275 0.852 30 40 BCEB C=CCNC(=S)NNC(=S)NCC=C 5426480 PUQQJCONDKZESZ-UHFFFAOYSA-N 230.362 0.202 30 40 BCEB C=CCCC(=O)N1CC(Cn2ccnn2)C1 1775986089 UFQLQSDLSWFILR-UHFFFAOYSA-N 220.276 0.703 30 40 BCEB COC(=O)c1c(C#CC(C)(C)O)cnn1C 480042 AQXIPPSKPLKPFN-UHFFFAOYSA-N 222.244 0.329 30 40 BCEB Nc1nnnn1/N=C/c1ccc(Cl)cc1 530477 SDODACPDKHBEAQ-VZUCSPMQSA-N 222.639 0.791 30 40 BCEB CCN(CC)CCn1cnc(C#N)c1N 1573406 YWPVDSSUVQDXJW-UHFFFAOYSA-N 207.281 0.679 30 40 BCEB C#CCNC(=O)CCNC(=O)Nc1ccccc1 32504109 FEIQSQVDYPMDSD-UHFFFAOYSA-N 245.282 0.948 30 40 BCEB N#Cc1ccc(Cl)c(S(N)(=O)=O)c1 84192967 UQRASOYVDGPZKP-UHFFFAOYSA-N 216.649 0.859 30 40 BCEB in-vitro N#CC1(C(=O)N2CC(O)C2)CCCCC1 96467442 COEIAZZCFGHRRB-UHFFFAOYSA-N 208.261 0.664 30 40 BCEB CCOC(=O)/C(Cc1cnccn1)=N/O 104060485 UTEGWYBRUCAODM-XYOKQWHBSA-N 209.205 0.412 30 40 BCEB C#Cc1ccc([C@@H]2C[C@@]2(N)C(=O)O)cc1 242718239 XHBZDIYAABPEJB-JQWIXIFHSA-N 201.225 0.937 30 40 BCEB COc1nsc(S(C)(=O)=O)c1C#N 1087882 ZUERDQDGDWWSOV-UHFFFAOYSA-N 218.259 0.427 30 40 BCEB CN1CCN(/N=C/c2ccccc2O)CC1 3225341 ISZFNKPDJHLJBH-JLHYYAGUSA-N 219.288 0.974 30 40 BCEB NC(N)=Nc1nc2cc3c(cc2[nH]1)OCCCO3 7738231 TWAYQVRQZWSNCQ-UHFFFAOYSA-N 247.258 0.629 30 40 BCEB N#Cc1cccnc1NCCN1CCOCC1 19424425 YSOLIQNRYYEVQW-UHFFFAOYSA-N 232.287 0.697 30 40 BCEB C=CCN1CC2CN(CC=C)CC(C1)C2=O 40449195 LIZPETKCJUBIKY-UHFFFAOYSA-N 220.316 0.791 30 40 BCEB N#Cc1nccnc1O[C@@H]1CCCNC1 54378964 ZXQPUTLHXJSNIP-MRVPVSSYSA-N 204.233 0.479 30 40 BCEB N#C[C@@H]1CNCCN1Cc1ccccc1 68591800 MOMSBIHYBJLWOL-GFCCVEGCSA-N 201.273 0.984 30 40 BCEB in-vitro N#Cc1ccc(CN2CCO[C@@H](CO)C2)cc1 94268492 NHTFADPGXZZNCI-CYBMUJFWSA-N 232.283 0.751 30 40 BCEB COc1ccc(C(=O)N2CC[C@H]3O[C@H]3C2)cn1 242620212 PYDQCXNMOPXRSR-ZJUUUORDSA-N 234.255 0.704 30 40 BCEB CC/N=C1\S[C@H](C(=O)NC)CC(=O)N1CC 77506 CNUJBCBQGXWSAX-PCWSUNNMSA-N 243.332 0.462 30 40 BCEB Oc1ccc(/C=N\n2cncn2)c(O)c1 248292 NPLQTZHEMFLBAA-WCIBSUBMSA-N 204.189 0.572 30 40 BCEB O=C(O)C(=NNc1ccccc1)C(=O)O 2571340 HTIRYCBOOVHGKR-UHFFFAOYSA-N 208.173 0.624 30 40 BCEB CN(C)/C=C(\N=C(C#N)C#N)C1OCCO1 31771695 BZSAXISSPDKZFZ-CLFYSBASSA-N 220.232 0.250 30 40 BCEB CO[C@@H]1[C@H](/C=[N+](/C)[O-])O[C@@H]2OC(C)(C)O[C@H]21 38205690 YHHYODPKMSAGLD-LMKVXVSRSA-N 231.248 0.089 30 40 BCEB N/C(=N/C[C@H]1COc2ccccc2O1)NC1CC1 68467049 HSXAKCLVVVBXLW-JTQLQIEISA-N 247.298 0.893 30 40 BCEB N#CCNC(=O)COCCOc1ccccc1 69439640 VNLUAUDOEFESHX-UHFFFAOYSA-N 234.255 0.722 30 40 BCEB CC(C)(C)OC(=O)NC[C@H](O)CC#N 75601575 IYEDXPKCFGTWDN-SSDOTTSWSA-N 200.238 0.786 30 40 BCEB in-vitro N=C(N)N/N=C\c1ccccc1C(=O)O 8616051 MBABGJMLUJPQED-XGICHPGQSA-N 206.205 0.202 30 40 BCEB C=CCCC(=O)OCCNC(=O)NCC 84791087 PEQQCKSWLBSVFW-UHFFFAOYSA-N 214.265 0.815 30 40 BCEB COc1cccc(N/C(N)=N/[N+](=O)[O-])c1 6485007 WVDMTIFGBJFNMO-UHFFFAOYSA-N 210.193 0.614 30 40 BCEB N#CCn1ccn(-c2ccc(F)cc2)c(=O)c1=O 22723457 LPTLDFAAOANALQ-UHFFFAOYSA-N 245.213 0.662 30 40 BCEB N#C[C@]12C[C@@]1(C#N)[C@@]1(N=C2N)OCCS1 33821844 XJYOKVWHZILKKR-XHNCKOQMSA-N 220.257 0.198 30 40 BCEB COCCCn1c(SCC#N)n[nH]c1=O 8247379 OTXYXGTUKJWLJX-UHFFFAOYSA-N 228.277 0.224 30 40 BCEB C=CCN1C[C@@H]2CN(C(=O)[C@@H]3C[C@@H]3C)C[C@@H]2C1=O 96080639 UBVZDNMBGQUGHN-QCNOEVLYSA-N 248.326 0.745 30 40 BCEB CN(CC/C(N)=N/O)C(=O)c1ccco1 5719605 MFVADNDUNCAVQU-UHFFFAOYSA-N 211.221 0.488 30 40 BCEB C=CCO[C@@H]1CN(Cc2cn[nH]c2)[C@@H]2COC[C@H]12 2055718361 IBSGHZSZAUQUPN-YNEHKIRRSA-N 249.314 0.812 30 40 BCEB C#CCN1CC(=O)N(C(C)C)C(C)(C)C1 75924987 IFRKYKGHJKLAQK-UHFFFAOYSA-N 208.305 0.951 30 40 BCEB Cc1ccc(S(=O)(=O)NNCCC#N)cc1 1715496 PICBQZKRZMDSII-UHFFFAOYSA-N 239.300 0.692 30 40 BCEB CC(C)(C)NC(=O)C[n+]1ccc(/C=N/O)cc1 1826824 RHCUYLXTNJRSJE-UHFFFAOYSA-O 236.295 0.697 30 40 BCEB CNCCCNC(=O)/C(=N\O)c1ccccc1 6578998 KARGRVZMFHAREL-PTNGSMBKSA-N 235.287 0.591 30 40 BCEB O=c1nc(N/N=C/c2ccc(O)cc2O)cn[nH]1 9689614 RJMDTRQTOZUOKO-NYYWCZLTSA-N 247.214 0.022 30 40 BCEB N#C[C@@H]1CN(C(=O)Nc2cccnc2)CCO1 95381596 TZKVEFFAWHHALO-SNVBAGLBSA-N 232.243 0.838 30 40 BCEB COc1ccc(/C(CS(C)(=O)=O)=N\O)cc1 96524449 XVOIQPWRMQXROS-KHPPLWFESA-N 243.284 0.918 30 40 BCEB CCS(=O)(=O)[C@]1(C#N)C[C@H](CO)C[C@H]1C 242437522 CEIDLFQRDNAGQZ-BBBLOLIVSA-N 231.317 0.722 30 40 BCEB CCN(CC)C(=O)CC/N=C(\N)NC(C)C 52040497 OBIVUCDMAPHAEC-UHFFFAOYSA-N 228.340 0.558 30 40 BCEB CC(=O)N1N=C(N)/C(=N\Nc2ccccc2)C1=O 5830620 PWLLBEOVDIAJKS-NTEUORMPSA-N 245.242 0.115 30 40 BCEB N#Cc1ccnc(N2C[C@H]3CCC[C@]3(CO)C2)n1 1888834102 JLSJQIKIOLZXNH-ZWNOBZJWSA-N 244.298 0.947 30 40 BCEB COc1cc(/C=N\NC2=NCCCN2)ccc1O 104313174 COCGAXSJUULIDQ-NVNXTCNLSA-N 248.286 0.674 30 40 BCEB N#Cc1ccc(S(N)(=O)=O)c(Cl)c1 62791590 UZULIMBSBKSZHU-UHFFFAOYSA-N 216.649 0.859 30 40 BCEB C=NCCNS(=O)(=O)c1ccc(OC)cc1 9226766 WXOVDOKGKYEZLK-UHFFFAOYSA-N 242.300 0.674 30 40 BCEB CNC(=NCCCN1CCC[C@H](C)C1)NC 97000444 IMDXGHSTBAYVPL-NSHDSACASA-N 226.368 0.903 30 40 BCEB C=CC/N=C(/N)N1CCN(c2ccccn2)CC1 95948285 VQBPSTQYTNBTET-UHFFFAOYSA-N 245.330 0.704 30 40 BCEB CS(=O)(=O)OCc1ccnc(F)c1 38951506 HSSCQQZHZCQVAM-UHFFFAOYSA-N 205.210 0.697 30 40 BCEB CN1[C@H]2CC[C@@H]1CC(OS(C)(=O)=O)C2 5967195 JDDPSVBBPCQWAL-JVHMLUBASA-N 219.306 0.588 30 40 BCEB CN1C=C(B2OC(C)(C)C(C)(C)O2)NC1 169747518 YNBUKNYQIAZXSX-UHFFFAOYSA-N 210.086 0.952 30 40 BCEB C/N=C(\NC)NC[C@H]1COc2ccccc2O1 58157814 VBMWAZDZCWQZOJ-VIFPVBQESA-N 235.287 0.621 30 40 BCEB Cc1n[nH]c(=O)nc1N/N=C/c1ccccn1 3946859 XNDHOQDTAVZOSS-WUXMJOGZSA-N 230.231 0.314 30 40 BCEB N#Cc1cccc(NC(=O)C2=NNC(=O)CC2)c1 6225017 GZJPUTFZNXVDPN-UHFFFAOYSA-N 242.238 0.763 30 40 BCEB COCc1cc(C)n(CC#N)c(=O)c1C#N 9236174 KSZBYSCIVZODPY-UHFFFAOYSA-N 217.228 0.698 30 40 BCEB C=CCNC(=O)NC(=O)CN1CCSCC1 47988109 ABADXMXNHYXQNT-UHFFFAOYSA-N 243.332 0.047 30 40 BCEB Cc1cccc(OCC(=O)NC[C@@H]2CO2)c1 95096780 ROLBBPTVMQAYSK-LLVKDONJSA-N 221.256 0.889 30 40 BCEB N#C[C@H]1COCCN1C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 102683121 HGJBDKPKXTYWMW-FIQHERPVSA-N 232.283 0.950 30 40 BCEB N#C[C@@H](C(N)=O)[C@H]1CC(=O)Oc2ccccc21 1397372 KKWTXNWHXSGCHQ-DTWKUNHWSA-N 230.223 0.704 30 40 BCEB O=C(O)CC[C@@]12CCC(=O)C=C1NC(=O)CC2 2042130 BCFMCRQXZCVPJB-LBPRGKRZSA-N 237.255 0.994 30 40 BCEB CC(C)(C#N)/[N+]([O-])=C/C=[N+](/[O-])C(C)(C)C#N 2294750 NHBJWTRJPFBPNA-FUJGBLOQSA-N 222.248 0.753 30 40 BCEB CC(=O)C(C(N)=O)=C1SC(C(=O)O)S1 62716052 OZKBRTCNNQZHKI-UHFFFAOYSA-N 233.270 0.163 30 40 BCEB CCN(Cc1cccc(C#N)c1)C(=O)CN 79420834 QFHQZASOKNIUEG-UHFFFAOYSA-N 217.272 0.865 30 40 BCEB C[C@@H](/C(=N/O)c1cccc(N)c1)S(C)(=O)=O 96524487 GJRCZSSNMAJDGX-PCWSUNNMSA-N 242.300 0.880 30 40 BCEB O/N=C1/[C@H]2[C@H]3C[C@@H]4[C@@H]2C2(OCCO2)[C@H]2[C@H]1[C@@H]3[C@@H]42 100500328 CZSGOACVQQOBTK-FBNAZUGZSA-N 233.267 0.947 30 40 BCEB O=S(=O)(c1ccccc1)[C@@H]1[C@H]2O[C@@H]2C[C@H]1O 104237838 ZXFSRTFQBKAVGK-ZNSHCXBVSA-N 240.280 0.361 30 40 BCEB NC(=O)C(=NNc1cccc(Cl)c1)C(N)=O 4477534 CRYYPJBWSOROFX-UHFFFAOYSA-N 240.650 0.079 30 40 BCEB NC(=S)N/N=C/c1c[nH]c2nccnc12 6599356 RKAACVFINHZHAL-YIXHJXPBSA-N 220.261 0.125 30 40 BCEB N#CCn1cnc2ccc([N+](=O)[O-])cc2c1=O 8512351 GKQACCQWZNEMGQ-UHFFFAOYSA-N 230.183 0.828 30 40 BCEB N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C1c1ccncc1 13208077 LJKSXGHKRMECEU-RKDXNWHRSA-N 240.222 0.101 30 40 BCEB N#Cc1ccc(-n2cnc(C#N)n2)c([N+](=O)[O-])c1 14272355 YGXAITHGXAVXOU-UHFFFAOYSA-N 240.182 0.919 30 40 BCEB CCOc1nc(N)c(C(N)=O)cc1C#N 31719530 HJIZRDPGFDPDOJ-UHFFFAOYSA-N 206.205 0.033 30 40 BCEB N#CC1(C#N)[C@H](c2ccccc2)[C@@]1(C#N)C(N)=O 1643318 RJZFGCZHAAOOPV-GWCFXTLKSA-N 236.234 0.813 30 40 BCEB CC1(C)OB(c2cnccc2C(N)=O)OC1(C)C 199486791 UTLIRQADTAFQCY-UHFFFAOYSA-N 248.091 0.480 30 40 BCEB COC1=C(OC)C(=O)c2ncccc2C1=O 1708130 HYTGTIAWYOOCLA-UHFFFAOYSA-N 219.196 0.965 30 40 BCEB COCCCn1c(O)cc(C)c(C#N)c1=O 2144611 AIUFMENBEBFPGD-UHFFFAOYSA-N 222.244 0.771 30 40 BCEB N#Cc1cccc(N2C[C@H](C(=O)O)OC2=O)c1 84514397 ZBGYZIUFACADKW-SECBINFHSA-N 232.195 0.968 30 40 BCEB C/C(C/C(C)=N\C(N)=S)=N/C(N)=S 104242242 OBRGYZLJVFEKEB-GGXLTUIBSA-N 216.335 0.786 30 40 BCEB C/N=C(/S)N[C@@]1(C)CCS(=O)(=O)C1 13865207 TXSKUTRNVBWVFW-ZETCQYMHSA-N 222.335 0.069 30 40 BCEB C/C(C[C@@H]1CC(C)(C)OC1=O)=N\NC(N)=S 4534646 GVWJKWINDZCJTD-LFKKQGMHSA-N 243.332 0.927 30 40 BCEB C=C[C@@H](C)NC(=O)NCC(=O)NCC1CC1 97048298 ACMBIYXBTJXTGG-MRVPVSSYSA-N 225.292 0.386 30 40 BCEB Cc1cc(/C=N/O)cnc1N1CCN(C=O)CC1 72222628 LMUCEOZSAIEOPT-RIYZIHGNSA-N 248.286 0.477 30 40 BCEB O=C1c2ccccc2/C(=N/O)[C@H]1[N+](=O)[O-] 4343634 SIFGOGCSHSLASW-FBHKUJJOSA-N 206.157 0.707 30 40 BCEB CC(=O)C1=C(O)C(=O)N[C@H]1c1cccnc1 4450881 WGBQZOSUOZFPAO-VIFPVBQESA-N 218.212 0.654 30 40 BCEB O=S(=O)(c1ccccc1)[C@@H]1[C@@H](O)C[C@H]2O[C@@H]21 104237842 ZXFSRTFQBKAVGK-ZRUFSTJUSA-N 240.280 0.361 30 40 BCEB C[C@H]1CCCCN1C(=O)Cn1cnc(C#N)n1 14143303 FTGQNCIZWJQPSN-VIFPVBQESA-N 233.275 0.551 30 40 BCEB Cc1cccc2cc(/C(N)=N\O)c(=O)[nH]c12 22119476 VMYMVVWBBRBTHD-UHFFFAOYSA-N 217.228 0.931 30 40 BCEB CCCS(=O)(=O)N(C)[C@@]1(C#N)CCOC1 97095813 YVIQFLOQAYBJEZ-SECBINFHSA-N 232.305 0.341 30 40 BCEB CN1C(=O)/C(=N\n2cnnc2)c2ccccc21 8091851 PDESTVIGSQIWCM-UVTDQMKNSA-N 227.227 0.507 30 40 BCEB O=C(OCc1ccccc1)N1C[C@H](O)[C@@H]2O[C@H]2C1 165927033 VTBYLZGORBUYJQ-SRVKXCTJSA-N 249.266 0.767 30 40 BCEB N#Cc1nccnc1OC[C@H]1CCCNC1 54378967 CXKXGHGTGCYKSL-VIFPVBQESA-N 218.260 0.727 30 40 BCEB CC(C)(C)OC(=O)N1CC[C@@H](/C(N)=N/O)C1 72266103 ICMRUAQEVGWING-SSDOTTSWSA-N 229.280 0.990 30 40 BCEB in-vitro CN(C)OC(=O)c1cccn2cc[n+](C)c12 387450 MALLHYXKSLEFBY-UHFFFAOYSA-N 220.252 0.397 30 40 BCEB CCCN/C(=N\C)NCc1nccn1C 73502989 RVRWIFAKVSGTLD-UHFFFAOYSA-N 209.297 0.495 30 40 BCEB CCOC(=O)CN(C)C(=O)c1c[nH]c(C#N)c1 95991212 YAZXXKBBBCZQQO-UHFFFAOYSA-N 235.243 0.521 30 40 BCEB N#CCSCC(=O)N1[C@H]2COC[C@H]1C2 521497234 BILYNQMJPLWFRP-HTQZYQBOSA-N 212.274 0.243 30 40 BCEB C=CCN/C(=N\C)NCCn1cccc1 195546172 ABDAXBRNJNEBCP-UHFFFAOYSA-N 206.293 0.839 30 40 BCEB COc1ccc(C(=O)N2CC[C@H]3O[C@@H]3C2)cn1 242620209 PYDQCXNMOPXRSR-NXEZZACHSA-N 234.255 0.704 30 40 BCEB C#CCNC(=O)[C@H]1C(=O)NC[C@H]1C(C)(C)C 585149786 NVBVFTMHIDGAGX-BDAKNGLRSA-N 222.288 0.144 30 40 BCEB Cc1n[nH]c(=O)nc1N/N=C/c1cccnc1 3946858 BJVPJNLAZDURDJ-WUXMJOGZSA-N 230.231 0.314 30 40 BCEB C=CCNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 5452437 PDZPLRHXIYTNIM-UHFFFAOYSA-N 245.238 0.132 30 40 BCEB CNC(=O)[C@H]1CN(CCCCC#N)CCO1 97082054 SXLWSRHOWLGEIX-SNVBAGLBSA-N 225.292 0.127 30 40 BCEB CCOC(=O)NCC#CCN1CCOCC1 75164861 QRQDDTKCVAOVKD-UHFFFAOYSA-N 226.276 0.068 30 40 BCEB N#Cc1cc(N2CC[C@@H](CO)C2)ccn1 61812801 YVFHFGDURDQJBB-SECBINFHSA-N 203.245 0.772 30 40 BCEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Cn1cncn1 620314523 JYSPNHGNDDUKSF-PHIMTYICSA-N 232.287 0.988 30 40 BCEB N/C(COc1ccc([N+](=O)[O-])cc1)=N/O 16958057 ABSHCTYQDZZGFT-UHFFFAOYSA-N 211.177 0.720 30 40 BCEB Fc1ccc([C@]2(CN3CNC=N3)CO2)c(F)c1 71624026 HTCCACVUNPJPAQ-NSHDSACASA-N 239.225 0.996 30 40 BCEB CC(C)=NNc1nc(N(C)C)nc(N(C)C)n1 5601641 MIUWJNGPDVCLHM-UHFFFAOYSA-N 237.311 0.811 30 40 BCEB NC(N)=Nc1nc2cc([N+](=O)[O-])ccc2o1 6132816 NIFGELXGXJWBEK-UHFFFAOYSA-N 221.176 0.641 30 40 BCEB C=CCNC(=O)COc1ccc(C(N)=O)cc1 8325298 QPVPFISRCJAUKZ-UHFFFAOYSA-N 234.255 0.467 30 40 BCEB COc1ccc(/C=N\NC(=S)NN)cc1 33363343 ALUNYGIHKGJPPK-WDZFZDKYSA-N 224.289 0.367 30 40 BCEB C#CCO[C@H](C(=O)OC)c1cccnc1 96511267 SQALNAHBUAWPMS-JTQLQIEISA-N 205.213 0.946 30 40 BCEB C=C1C[C@H](CO)C[C@@]1(CN)S(=O)(=O)CC 96532398 BAWKIAYJNWBTLK-UWVGGRQHSA-N 233.333 0.077 30 40 BCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C=O 252515096 HAAGNKYXJUDNJQ-IJLUTSLNSA-N 249.291 0.906 30 40 BCEB O=C1C=C(N2CCOCC2)C(=O)[C@@H]2C=CC=C[C@@H]12 554875 DBPAGYZMHYDSKT-GHMZBOCLSA-N 245.278 0.713 30 40 BCEB Cc1c(/C(N)=N/O)nnn1Cc1ccccc1 57352118 UKRMMWSSLSLYQD-UHFFFAOYSA-N 231.259 0.729 30 40 BCEB Cn1c(Br)nc(C#N)c1C#N 33374288 ROALCCYWMDMWON-UHFFFAOYSA-N 211.022 0.926 30 40 BCEB O=C1NC(=O)c2c(C[C@@H]3CO3)cccc21 40450107 GZPUHNGIERMRFC-SSDOTTSWSA-N 203.197 0.512 30 40 BCEB O=S(=O)(c1ccccc1)[C@H]1[C@@H](O)C[C@H]2O[C@H]12 104237846 ZXFSRTFQBKAVGK-VLEAKVRGSA-N 240.280 0.361 30 40 BCEB C=CCNC(=O)CN1C[C@@H](C)OC[C@H]1C 45784586 ZNJXVDPWHWEWED-NXEZZACHSA-N 212.293 0.398 30 40 BCEB C=CCn1ccc2[nH]c(=O)c(C#N)cc2c1=O 71787234 ZXFWOIFJRJOJSQ-UHFFFAOYSA-N 227.223 0.747 30 40 BCEB CCOC(=O)/C(=C/N(C)C)n1cc(C#N)nn1 95644796 ZQOBTQXOHGZNRL-CLFYSBASSA-N 235.247 0.073 30 40 BCEB Cc1c(/C=N/N=C2\NC(=O)CS2)cnn1C 36619605 JKZYUSKZFCPAIR-XCVCLJGOSA-N 237.288 0.281 30 40 BCEB CC#CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102253292 IEKKXAXVOZSPNU-UWVGGRQHSA-N 203.241 0.961 30 40 BCEB CC1(C)CS(=O)(=O)C(=O)N1CCC#N 5048889 DSDJSEUSYJKEAU-UHFFFAOYSA-N 216.262 0.529 30 40 BCEB CC(=O)OCCn1c(O)cc(C)c(C#N)c1=O 5488504 CCQGDCXUHPWDPG-UHFFFAOYSA-N 236.227 0.297 30 40 BCEB O=C1NOC[C@@H]1/N=C\c1cc(Cl)ccc1O 17312087 YVMIWVMSVCDFEX-IXFJSXITSA-N 240.646 0.895 30 40 BCEB C=CCNC[C@@H](O)COCc1ccco1 37851955 XZUCUMOTWUERQF-SNVBAGLBSA-N 211.261 0.933 30 40 BCEB Cc1cc(C=O)c(C)n1NC(=O)CC#N 408566000 CUEHBAHXKXIYAK-UHFFFAOYSA-N 205.217 0.901 30 40 BCEB N#Cc1cc(C(=O)O)sc1N1CCNCC1 82330458 NDYNBEURYREJTO-UHFFFAOYSA-N 237.284 0.728 30 40 BCEB O=[N+]([O-])c1ccc(/C=[N+](\[O-])CCO)o1 1567413 QSWZUVFMUIEHAG-YVMONPNESA-N 200.150 0.109 30 40 BCEB in-man O=C1CN[C@H](c2cccc([N+](=O)[O-])c2)N1O 20506461 MLQOPRDJSOVKTO-VIFPVBQESA-N 223.188 0.414 30 40 BCEB N#Cc1cccc(C(=O)NC[C@]2(O)CCOC2)c1 95438482 IGUGTIWOJREATQ-CYBMUJFWSA-N 246.266 0.439 30 40 BCEB CCOC(=O)/C(=N\O)N1CCCCC1 95904881 FZDWJXCSMDRPCX-CSKARUKUSA-N 200.238 0.823 30 40 BCEB C[C@H]1CN(c2ccc(C#N)nn2)C[C@H](C)O1 301848941 VSMFISWZISYKKT-IUCAKERBSA-N 218.260 0.962 30 40 BCEB CC/N=C1\S[C@H](CC(=O)NC)C(=O)N1CC 16809791 BEQNFKWEVIZVSW-NNWJWWOGSA-N 243.332 0.462 30 40 BCEB CS(=O)(=O)[C@H]1CC[C@@](C#N)(C(=O)O)C1 217933964 VGWBIQMRZKFMRB-POYBYMJQSA-N 217.246 0.178 30 40 BCEB O=C(CSc1ncc(Cl)cn1)NO 217598786 SCVNVGKMHMJWPT-UHFFFAOYSA-N 219.653 0.728 30 40 BCEB C/N=C1\SCCN1CCSC1=NCCN1 5372286 YUDALEWVZXAYSK-KTKRTIGZSA-N 244.389 0.713 30 40 BCEB CCOC(=O)C[C@@H](S)C(=O)OCC 34566142 KLXFSKITMRWDPM-ZCFIWIBFSA-N 206.263 0.801 30 40 BCEB in-vitro C=CCNC(=O)CNC(=O)COc1ccccc1 2632484 FILSDTZBNNRDSW-UHFFFAOYSA-N 248.282 0.484 30 40 BCEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1NN1CCOCC1 100988723 FXBVCUHEJLDHIK-NFPJNRAHSA-N 225.292 0.452 30 40 BCEB NC(=S)N/N=C\c1nc2ccccc2[nH]1 104112876 OJGOUJDLSWGJDB-WZUFQYTHSA-N 219.273 0.730 30 40 BCEB O=C(O)c1n[nH]c(/N=C/c2ccco2)n1 5580777 NDTVTDCPWSNZJY-RUDMXATFSA-N 206.161 0.847 30 40 BCEB CC1(C)O[C@H]2/C(=N/O)[C@@H]3CO[C@H](O3)[C@H]2O1 104085433 OCRLQRVWLPGFBQ-SOCVTRMXSA-N 215.205 0.092 30 40 BCEB NC(=O)c1ccc[n+](CC(=O)c2ccc[nH]2)c1 23746552 WPSKKXMUIFDCNV-UHFFFAOYSA-O 230.247 0.284 30 40 BCEB N#Cc1c(N)nn2c(=O)c(C3CCCC3)n[nH]c12 103632576 QAURVQGOIHANLF-UHFFFAOYSA-N 244.258 0.529 30 40 BCEB Cc1c(N)cc(C#N)n1CC(=O)N1CCCC1 225857701 JXZXDAHNCRSPDX-UHFFFAOYSA-N 232.287 0.873 30 40 BCEB N#CCN(CC#N)[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 257345338 HIBBLMZYDSIZLI-ZMFRMIMESA-N 218.260 0.964 30 40 BCEB CC(=O)N1CCN(c2cccc(C#N)n2)CC1 80116551 HPGFWOMIRILBQD-UHFFFAOYSA-N 230.271 0.622 30 40 BCEB C=CCNC(=O)N1CCN(CC(C)(C)O)CC1 89761698 GVZYTBOGYHFBGH-UHFFFAOYSA-N 241.335 0.271 30 40 BCEB CC(=O)O[C@@H](C)C#CCN1CCOCC1 19720894 DMLWBQUANRUHJC-JTQLQIEISA-N 211.261 0.274 30 40 BCEB C#CCn1ccn(-c2ccccc2)c(=O)c1=O 1775968573 RSEMTKAMUOYWKV-UHFFFAOYSA-N 226.235 0.632 30 40 BCEB N#CCNC(=O)c1ccc([N+](=O)[O-])cc1 2742629 XSCPWDNADRIBGV-UHFFFAOYSA-N 205.173 0.848 30 40 BCEB C=C(C)C1(CCC)C(=O)NC(=O)NC1=O 1714751 XWDTXAXQNLVMKG-UHFFFAOYSA-N 210.233 0.715 30 40 BCEB COC(=O)C(=O)[C@@H](C#N)c1ccccn1 12572028 WQYJMLLNWWBWQT-ZETCQYMHSA-N 204.185 0.431 30 40 BCEB N/C(=N/C[C@H]1CCCO1)NCc1ccccn1 58157807 JGJIRHZCSIAETP-LLVKDONJSA-N 234.303 0.665 30 40 BCEB Cc1n[nH]c(=O)n(N=Cc2ccccc2)c1=O 25630523 HUEARTXVSKPDQM-UHFFFAOYSA-N 230.227 0.122 30 40 BCEB C#CCNC(=O)CN(C)Cc1ccc(C)o1 16377585 JLCADOSWURCQST-UHFFFAOYSA-N 220.272 0.769 30 40 BCEB CC(C)(O)C(C)(C)OB(O)c1ccnc(C#N)c1 169980538 HLXPYMAIJMXJAF-UHFFFAOYSA-N 248.091 0.207 30 40 BCEB CC/N=C(\N)N1CC[C@H](COCCOC)C1 97212851 QVEHNTYBGIDPQB-JTQLQIEISA-N 229.324 0.306 30 40 BCEB NC(=S)N/N=C1\Cc2ccccc2C1=O 6476171 IZXFLXLVFXRNAU-XYOKQWHBSA-N 219.269 0.615 30 40 BCEB N#Cc1cccnc1N1CCC[C@H](C(N)=O)C1 19516553 CBDBXZDIFOESPZ-JTQLQIEISA-N 230.271 0.655 30 40 BCEB COC(=O)c1cc(N2CCNCC2)ccc1C#N 169805457 YCNPPTXFCAGDKY-UHFFFAOYSA-N 245.282 0.754 30 40 BCEB Oc1ccc(/C=N/Nc2nnn[nH]2)cc1O 5173615 SFZXYQPCWGYOAO-RUDMXATFSA-N 220.192 0.057 30 40 BCEB N#Cc1ccc[n+](CC[n+]2cccc(C#N)c2)c1 5568407 RYSVCVZLEQKCEB-UHFFFAOYSA-N 236.278 0.705 30 40 BCEB Cc1c(C#N)c(N)n(CCN2CCOCC2)c1C 19933962 MTCWTRJJZRAQOC-UHFFFAOYSA-N 248.330 0.891 30 40 BCEB O=C1Nc2ccccc2/C1=N/Nn1cnnc1 6864794 JIPAMRDIOUDLRK-UHFFFAOYSA-N 228.215 0.178 30 40 BCEB COCC/N=C(/N)NCCN1CCC(C)CC1 58380086 CEFGMFNCARSXDE-UHFFFAOYSA-N 242.367 0.269 30 40 BCEB CN(C)/C(N)=N/Cc1ccnc(N(C)C)c1 170912954 PEWOPXBWPLQLQP-UHFFFAOYSA-N 221.308 0.524 30 40 BCEB C#CCCOC(=O)c1ccc2n[nH]c(=O)n2c1 89261580 FLQVVGRQUHHTIQ-UHFFFAOYSA-N 231.211 0.203 30 40 BCEB CCOC1CC(/N=C(/N)N[C@@H](C)COC)C1 252498822 RMLLFCAMJSIDDQ-IDKOKCKLSA-N 229.324 0.493 30 40 BCEB N#C[C@]1(CO)CO[C@H]2Cc3ccccc3[C@H]2N1 1772820928 YBQAGVMAJLVLCP-XQQFMLRXSA-N 230.267 0.527 30 40 BCEB C/N=C(/NC1CC1)N[C@H]1C[C@H]2CC[C@H]1O2 252494290 NRASPWHKAMRZEF-KXUCPTDWSA-N 209.293 0.634 30 40 BCEB CNC(=S)N(C)/N=C1\C(=O)Nc2ccccc21 3158110 YSCCAZDDMSRMNH-UHFFFAOYSA-N 248.311 0.779 30 40 BCEB CCN(Cc1ccc(C#N)cc1)C(=O)CN 79420509 OKTUHYLPPGLNPK-UHFFFAOYSA-N 217.272 0.865 30 40 BCEB CCOCCOc1c(N)cc(C#N)n1C 225876260 IGVBBSJGLUKPIE-UHFFFAOYSA-N 209.249 0.894 30 40 BCEB Cn1c(=O)c(/C(N)=N/O)cc2ccccc21 40165808 DNYNBOFYWMBSPW-UHFFFAOYSA-N 217.228 0.633 30 40 BCEB N#Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 20154789 AWHVWOBPWUNUBZ-VIFPVBQESA-N 230.223 0.996 30 40 BCEB in-vitro CC1=C([C@H]2CO2)C(=O)C(C)=C([C@H]2CO2)C1=O 1587476 XBLCATCJOGTPRS-HTQZYQBOSA-N 220.224 0.569 30 40 BCEB CC(=O)/C(=N\NC(=N)N)c1ccccc1 4758819 LDMQNFAUDAKNIB-UKTHLTGXSA-N 204.233 0.463 30 40 BCEB in-vitro C#CCOc1nc(N(C)C)nc(N(C)C)n1 6668698 VGCQKAGSFOHYFT-UHFFFAOYSA-N 221.264 0.016 30 40 BCEB N/C(=N\[N+](=O)[O-])Nc1ccc(F)c(F)c1 20223324 DUSBOMPVWAFRNY-UHFFFAOYSA-N 216.147 0.883 30 40 BCEB C[C@@H](C#N)CNC(=O)N1CC[C@H](O)C(C)(C)C1 336500034 YALCTKAKVFHPBV-UWVGGRQHSA-N 239.319 0.948 30 40 BCEB C#CCNC(=O)Cc1cccc(OC)c1 12978893 FKLBAMLMKHYEEY-UHFFFAOYSA-N 203.241 0.987 30 40 BCEB CC(C)(O)/C=C/C1=CC(=O)[C@](C)(O)C[C@H]1O 13307554 MQTHRHQDRZPYGH-HETKAQGJSA-N 226.272 0.325 30 40 BCEB CCN(CC)[C@H](C)CN/C(N)=N/C1CC1 69350415 ZYCQTBRJYZZGQW-SECBINFHSA-N 212.341 0.783 30 40 BCEB C[C@@H](Oc1ccccc1C#N)C(=O)NCC#N 69443958 LWYAUYCSFWUAIP-SECBINFHSA-N 229.239 0.965 30 40 BCEB C=CCNC(=O)[C@H](C)N1CCO[C@H](CC)C1 69452757 GFNHZVQXVWNUHI-WDEREUQCSA-N 226.320 0.788 30 40 BCEB CC1CCN(CCC/N=C(\N)N(C)C)CC1 170908634 CHWPRUDLXZXNQU-UHFFFAOYSA-N 226.368 0.985 30 40 BCEB C=CCCCN1CCN(C(=O)CO)CC1 95981771 JRRAYQITNKVPRD-UHFFFAOYSA-N 212.293 0.089 30 40 BCEB N#CCn1ncn2nc3c(c2c1=O)CCCC3 217495359 MEMVZNMWIORARD-UHFFFAOYSA-N 229.243 0.293 30 40 BCEB O=S1(=O)CC[C@@H](/N=C/c2ccccc2O)C1 3292290 JCLXEPLCKVWNLU-CEXMDJMXSA-N 239.296 0.998 30 40 BCEB CN(C)/C=N/n1cnc2ccccc2c1=O 4071374 JMGLRQOAQFWYPG-MDWZMJQESA-N 216.244 0.750 30 40 BCEB CS(=O)(=O)[C@@H](C=O)c1nc2ccccc2[nH]1 9199311 CDMDPRCFRUTREL-VIFPVBQESA-N 238.268 0.848 30 40 BCEB Cc1nn(CC/C(N)=N\O)c(C)c1[N+](=O)[O-] 12395543 KGQCSNSDHZSEHW-UHFFFAOYSA-N 227.224 0.545 30 40 BCEB CCOS(=O)(=O)c1ccccc1N 20155248 OENCUAMUUDIACV-UHFFFAOYSA-N 201.247 0.994 30 40 BCEB COCCOS(=O)(=O)c1ccccc1N 20155268 POWBAJZYHNQFAV-UHFFFAOYSA-N 231.273 0.621 30 40 BCEB C=CCN(CC=C)CCCN1CCNCC1 22028939 ZOZYCTDRMYGAKS-UHFFFAOYSA-N 223.364 0.956 30 40 BCEB O=C1C=CS(=O)(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12 101035984 HCYFTSHSTLAQCI-GTDKDYCYSA-N 210.254 0.688 30 40 BCEB CC(=O)NCC/N=C(/N)N1CCC(C)CC1 252490955 LGENVDQNEQGTEE-UHFFFAOYSA-N 226.324 0.169 30 40 BCEB CCCNC1=C(C(=O)OCC)C(=O)CO1 1624003 WYGKJNWUWMHBLG-UHFFFAOYSA-N 213.233 0.360 30 40 BCEB C[N+]1(C)CC[C@H](S(=O)(=O)O)C[C@@H](C#N)C1 1720082 AYHXMIZRJZDSHI-IUCAKERBSA-O 233.313 0.253 30 40 BCEB CCN(CC)CCNC(=O)/C(C)=N/O 12650658 OARLPYDADJFVFI-DHZHZOJOSA-N 201.270 0.295 30 40 BCEB CC(=O)Nc1ccc(/C=N\NC(N)=S)cc1 32709513 SRVJKTDHMYAMHA-SDQBBNPISA-N 236.300 0.812 30 40 BCEB in-vitro CCCN1C(=O)/C(=N/NC(=N)N)c2ccccc21 40163989 PNIVCKJEMDGTSK-XNTDXEJSSA-N 245.286 0.630 30 40 BCEB C/C(CC(=O)Oc1ccccc1)=N\N=C(N)N 59497956 QTELTMADJYHJSC-RIYZIHGNSA-N 234.259 0.631 30 40 BCEB CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C#N 84249998 UNVNZVOSYRUJTH-HTQZYQBOSA-N 212.249 0.880 30 40 BCEB C=CCN(C(=O)CC)[C@@]1(C)CCS(=O)(=O)C1 217354907 DINGZMVQQBITDU-NSHDSACASA-N 245.344 0.988 30 40 BCEB N#C[C@]1(C=O)C[C@H]1S(=O)(=O)c1ccccc1 217973742 YYAHFFCJISUGCD-MNOVXSKESA-N 235.264 0.941 30 40 BCEB CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)C#N 218009133 QIXZYZVEAOQAHO-DCAQKATOSA-N 236.296 0.418 30 40 BCEB N#CC(=O)C(=NNc1cccc(F)c1)C(=O)C#N 1554503577 NZWZENDCUZZCAQ-UHFFFAOYSA-N 244.185 0.779 30 40 BCEB C[C@H]1CN/C(=N/S(=O)(=O)c2ccccc2)N1 137949 QACXFUYPWIUWBS-QMMMGPOBSA-N 239.300 0.313 30 40 BCEB N#Cc1cc(C2=NCCN2)cc([N+](=O)[O-])c1 4181915 MOPBEJJRTGVFJU-UHFFFAOYSA-N 216.200 0.816 30 40 BCEB CN1CCN(/N=C/c2ccc([N+](=O)[O-])o2)CC1 6379355 JLRILIQLJUOHPI-DHZHZOJOSA-N 238.247 0.769 30 40 BCEB C=CCNC(=O)Cn1ccc(C)c(C#N)c1=O 97141164 AABJJUBGMDVZPT-UHFFFAOYSA-N 231.255 0.331 30 40 BCEB C#CCOc1cccc(/C=N/NC(N)=S)c1 107975224 GKXJEKPMQRVVQF-MDWZMJQESA-N 233.296 0.866 30 40 BCEB CCOC(=O)[C@@]1(C#N)C[C@H]1S(=O)(=O)CC 217964520 DSBURDYJNOOVTB-VXNVDRBHSA-N 231.273 0.266 30 40 BCEB COc1ccc(N/N=C2\N[C@@H](C)COC2=O)cc1 75495 LFWGGDDWFOHTTA-QMMMGPOBSA-N 249.270 0.956 30 40 BCEB O=C1COC(=O)/C1=C/c1ccc2c(c1)OCO2 1713784 WMDLMQGCPDNRAX-FPYGCLRLSA-N 232.191 0.925 30 40 BCEB COC(=O)[C@@H](/C=N/O)NC(=O)c1ccccc1 13142424 HLBKBLJYUKQKNZ-SZJBZFAYSA-N 236.227 0.418 30 40 BCEB O=c1ccc(/C(O)=N/c2nncs2)c[nH]1 20363142 RUURSBZIGMKPSF-UHFFFAOYSA-N 222.229 0.863 30 40 BCEB CN(C)c1cc(N2CCOCC2)nc(C#N)n1 1425633 BNXNBVBDKIOVPK-UHFFFAOYSA-N 233.275 0.251 30 40 BCEB Nn1cnnc1N/N=C/c1ccc2c(c1)OCO2 33886806 HONWSBDTICMJHL-UUILKARUSA-N 246.230 0.167 30 40 BCEB C#CCN(CCS(C)(=O)=O)CC1CC1 95435411 BTDJMTGFVQEEMP-UHFFFAOYSA-N 215.318 0.376 30 40 BCEB C/C(O)=C/C(=O)/N=C/NC(=O)/C=C(/C)O 101647056 HEYRHGGWIIKRJQ-VKOMYYDGSA-N 212.205 0.581 30 40 BCEB Cc1cc(O)n(C[C@H](C)O)c(=O)c1C#N 1425843 JOJBQCMKODUKIZ-ZETCQYMHSA-N 208.217 0.115 30 40 BCEB CC1=C([C@@H]2CO2)C(=O)C(C)=C([C@@H]2CO2)C1=O 1587479 XBLCATCJOGTPRS-YUMQZZPRSA-N 220.224 0.569 30 40 BCEB O=C(O)[C@H](Cc1c[nH]c2ccccc12)C(=O)NO 4362771 FQZCOJKPKPETLX-SECBINFHSA-N 248.238 0.917 30 40 BCEB in-vitro NC(=S)N/N=C\c1nccc2c(N)cccc12 5012019 MLTULNASULCZLR-UUASQNMZSA-N 245.311 0.984 30 40 BCEB C#CCNC(=O)C1CCN(c2ncccn2)CC1 35290303 KVHFHIYIQTXFEN-UHFFFAOYSA-N 244.298 0.442 30 40 BCEB C#CCNC(=O)[C@@H](C)N1CCN(C(C)C)CC1 45779636 UGAZFZVYTIPITH-GFCCVEGCSA-N 237.347 0.150 30 40 BCEB N#C[C@@H](CN1CCOCC1)[C@H](O)c1ccncc1 58159386 SXLNJIUQASYVJS-QWHCGFSZSA-N 247.298 0.587 30 40 BCEB CC(C)(C)[C@@H](O)CN1CCN(CC#N)CC1 69627815 YXYGDWSUYAESRB-NSHDSACASA-N 225.336 0.535 30 40 BCEB C#CCCNC(=O)CNC(=O)OC(C)(C)C 70640786 OWGOMHIYXZYLOZ-UHFFFAOYSA-N 226.276 0.651 30 40 BCEB C[C@@H](O)CCN(C)c1nccnc1C#N 78417412 WHNNOQPDWUVDGY-MRVPVSSYSA-N 206.249 0.555 30 40 BCEB C[C@H]1CN(C)CCN1c1nccnc1C#N 89939333 BLEGLAIBHKJZTC-VIFPVBQESA-N 217.276 0.489 30 40 BCEB Cc1cc(=O)n(C[C@H](C)O)c(O)c1C#N 100169159 NLTJXLAEWGZNOT-ZETCQYMHSA-N 208.217 0.115 30 40 BCEB N#C[C@]1(N2CCOCC2)[C@@H]2CCC[C@]21C(=O)O 110748351 CGKGHZATYFADGY-JLLWLGSASA-N 236.271 0.466 30 40 BCEB CCOC(=O)[C@]1(C#N)CC[C@@H](S(C)(=O)=O)C1 217933384 YGCUGCKKWZRCSP-PSASIEDQSA-N 245.300 0.657 30 40 BCEB CC#CC(=O)NCc1nc(C)cc(C)n1 669385408 GZYSOQXKRDMXNP-UHFFFAOYSA-N 203.245 0.733 30 40 BCEB COc1ccc(/C=N/NC(=N)NO)cc1 204819 DIYFLXBCTGCZCA-IZZDOVSWSA-N 208.221 0.532 30 40 BCEB COc1cccc(/C=N/n2cnnc2)c1O 255209 BBGXGWGCTXVYKG-WLRTZDKTSA-N 218.216 0.875 30 40 BCEB N#Cc1cccc(NCC(=O)N2CCOCC2)c1 54531026 LXYGDJHZLPFHEJ-UHFFFAOYSA-N 245.282 0.829 30 40 BCEB CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C#N 84249981 LKHZFNXKDVXDPA-HTQZYQBOSA-N 212.249 0.880 30 40 BCEB N#C[C@H](c1ccccc1)N(CCO)CCO 20230709 ROQXYAMTXGDISW-GFCCVEGCSA-N 220.272 0.538 30 40 BCEB N#Cc1ncn(-c2ccc([N+](=O)[O-])cc2C#N)n1 22020328 GNGXCUZEKQCOTM-UHFFFAOYSA-N 240.182 0.919 30 40 BCEB C#CCNC(=O)[C@@H]1Oc2ccccc2O[C@H]1C 26261835 LWWJSWYUYXFNIJ-JOYOIKCWSA-N 231.251 0.964 30 40 BCEB CC[C@@H](C#N)NC(=O)CCNC(=O)C(C)(C)C 71924371 UTGGYDWOHSXMOD-VIFPVBQESA-N 239.319 0.957 30 40 BCEB C[C@H]1CN1C1=CC(=O)C(N2C[C@H]2C)=CC1=O 100200398 JVACXZNHLRSLFZ-NEXWLTPJSA-N 218.256 0.314 30 40 BCEB CC/N=C(/NCC)NCCOCC(F)F 189573387 CQHBUYAGAQPJGN-UHFFFAOYSA-N 223.267 0.843 30 40 BCEB O=C([C@@H]1CCCN1C[C@H]1CO1)N1CCCC1 242548906 MATLRTAMGIUQCF-QWRGUYRKSA-N 224.304 0.472 30 40 BCEB C=CCC1([C@@H](C)C=C)C(=O)NC(=O)NC1=O 1844174 JXXNCMHCJAQCAP-ZETCQYMHSA-N 222.244 0.737 30 40 BCEB O=C1NCCO[C@@]12O[C@H]2c1ccccc1 3956857 MXDAWDOBRZUGLS-ONGXEEELSA-N 205.213 0.601 30 40 BCEB N#CCn1ccn(-c2ccccc2)c(=O)c1=O 22723459 UZAYYJJMEAZDIO-UHFFFAOYSA-N 227.223 0.523 30 40 BCEB CO/N=C(\C(=O)OC)c1csc(N)n1 38801770 MJAIDGPTIFCPGD-YHYXMXQVSA-N 215.234 0.249 30 40 BCEB in-vitro C=CCNC(=O)[C@@H](C)N[C@@H](C)Cn1cccn1 42269876 OLFUQTUQUCYXEG-WDEREUQCSA-N 236.319 0.552 30 40 BCEB CCCCN/C(N)=N\Cc1ccnn1C 225547098 HLIBZUPOGKCREZ-UHFFFAOYSA-N 209.297 0.625 30 40 BCEB Cc1cc(=O)n(N)c(N/N=C/c2ccccc2)n1 5274493 ZSRJOWOKEPQCEI-RIYZIHGNSA-N 243.270 0.712 30 40 BCEB C#CCNC(=O)NCCC1=CCOCC1 95435968 XIJBDXCQKRJCKT-UHFFFAOYSA-N 208.261 0.656 30 40 BCEB N#C[C@H]1[C@H](c2ccccc2)[C@]1(C#N)C(N)=O 4776698 DIWQJGYPKDRQLX-JBLDHEPKSA-N 211.224 0.919 30 40 BCEB O=C(CCCCCCCC(=O)NO)NO 5178518 VBJZDMOTYJEHEP-UHFFFAOYSA-N 218.253 0.728 30 40 BCEB O=c1c2nnc3ccnn3c2ccn1CCS 40163908 PFTYYDFRRUQUDK-UHFFFAOYSA-N 247.283 0.369 30 40 BCEB Cc1nc(NC[C@@H]2CNCCCO2)ccc1C#N 333506245 DGNYWHGKQGDGRC-LBPRGKRZSA-N 246.314 1.052 30 40 BCEB CCO/C(C)=N/c1nc(C)[nH]c1C(N)=O 1558578 NYMHFJHPZPMFLF-AWNIVKPZSA-N 210.237 0.903 30 40 BCEB O=c1ccnc(N/N=C/c2cccnc2)[nH]1 4160160 JCFRABLGGDNUSI-NTUHNPAUSA-N 215.216 0.611 30 40 BCEB N#Cc1ccc(C(=O)NN2CCOCC2)cc1 14798377 JLSDZOVOHQFPJE-UHFFFAOYSA-N 231.255 0.535 30 40 BCEB N#Cc1ccc(CN2CCNC(=O)C2)cc1 57381996 NOQYAFCLHNSPID-UHFFFAOYSA-N 215.256 0.490 30 40 BCEB Cc1nc(N2CCN(C=O)CC2)ccc1C#N 72224718 VMCOQFZCDLGWEG-UHFFFAOYSA-N 230.271 0.540 30 40 BCEB C[C@@H]1CN(C)C[C@@H]1NS(=O)(=O)CCCC#N 76058323 AOALFMIDULUKRE-ZJUUUORDSA-N 245.348 0.160 30 40 BCEB C=C(C)CN(C)C[C@@H](O)CN1CCOCC1 83244500 HCQMGMKKWXLVKO-GFCCVEGCSA-N 228.336 0.187 30 40 BCEB CO[C@H](C)CN/C(N)=N/C[C@@H]1CCCO1 188137396 UTQWRPQAVTZVKB-BDAKNGLRSA-N 215.297 0.105 30 40 BCEB O=C(O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO 3953804 FQZCOJKPKPETLX-VIFPVBQESA-N 248.238 0.917 30 40 BCEB in-vitro N#Cc1ncn(Cc2cn3ccccc3n2)n1 14143895 ZWVQGGRGNGRKJU-UHFFFAOYSA-N 224.227 0.846 30 40 BCEB O=S1(=O)CC[C@@H](/N=C/c2ccco2)C1 16736972 NAOYJGKDEJTWIA-VSBFRKNKSA-N 213.258 0.886 30 40 BCEB CCOC(=O)/C(=N/OC)[C@@H](O)C(F)(F)F 17176204 ROLZTCLDNHBPTL-WRFGPZLNSA-N 229.154 0.475 30 40 BCEB C[C@H]1[C@]2(C)OCC(C#N)(C#N)[C@]1(C#N)C(=N)O2 100149478 GTASZLFMJPVFAW-NMLBEHRDSA-N 230.227 0.920 30 40 BCEB COC(=O)C(=NNc1ccccc1)C(=O)OC 50737 VUPNAUFFUWYQSS-UHFFFAOYSA-N 236.227 0.801 30 40 BCEB C#CCOC(=O)CCCCC(=O)OCC#C 1681921 UUKXRCZQOHIIPD-UHFFFAOYSA-N 222.240 0.900 30 40 BCEB COC(=O)[C@H](C)CC(=O)N(C)C[C@H](C)C#N 89894487 XCVLXSOUYVSMJV-RKDXNWHRSA-N 226.276 0.804 30 40 BCEB CO[C@@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1C=O 218281574 PKIHKKOPMMXNOI-ZJUUUORDSA-N 223.203 0.755 30 40 BCEB COCCn1nc(COC)c(C#N)c1N 225837743 FHATWLUDLRKTJN-UHFFFAOYSA-N 210.237 0.130 30 40 BCEB C=CCNC(=O)C(=O)NCc1ccco1 2477707 NUAVUVQXJXFWRX-UHFFFAOYSA-N 208.217 0.198 30 40 BCEB O=S1(=O)CC[C@H](/N=C/c2ccoc2)C1 5906507 AWAVNGRDSNEMAE-UMYFRRCYSA-N 213.258 0.886 30 40 BCEB C=CCNC(=O)c1ccc(=O)n(CCCC)n1 40459590 BNLFXUBVYFIRKQ-UHFFFAOYSA-N 235.287 0.959 30 40 BCEB CSc1nncc(/C(C)=N\NC(N)=S)n1 68602630 GWFZTIYPTQKZIM-WCIBSUBMSA-N 242.333 0.151 30 40 BCEB C[C@H]1CN(CCC#N)CCN1Cc1nccn1C 69452843 ADHUIERQTUDDGR-LBPRGKRZSA-N 247.346 0.840 30 40 BCEB C#CCNC(=O)CC(=O)N1CCC(C)CC1 96000693 RXLFQXGFMDNJCA-UHFFFAOYSA-N 222.288 0.384 30 40 BCEB COc1cc(C(=O)C[N+](=O)[O-])cc2c1OCO2 100023602 IKAQXPVNXGFJOG-UHFFFAOYSA-N 239.183 0.883 30 40 BCEB N#C[C@H]1CCC[C@H]1NC(=O)c1cccc(=O)[nH]1 236397460 SNEKRERCSFRBTR-RKDXNWHRSA-N 231.255 0.797 30 40 BCEB N=C(N)N/N=C/c1cccc([N+](=O)[O-])c1O 5446888 PCNNLOVIGMCHFN-NYYWCZLTSA-N 223.192 0.117 30 40 BCEB N#CCC(=O)NCCOC(=O)C(F)(F)F 5908884 QCNGGEIIHOHLAF-UHFFFAOYSA-N 224.138 0.122 30 40 BCEB O=C1C/C(=N\Nc2ccccc2[N+](=O)[O-])NC1=O 16450235 YESCRSFJKVKYDZ-UHFFFAOYSA-N 248.198 0.409 30 40 BCEB N#Cc1ccc(N2C[C@H](O)C[C@H]2C(=O)O)cc1 19867243 JTUMMXIPTKTCHV-MNOVXSKESA-N 232.239 0.582 30 40 BCEB COCCN1CCN(CCCC#N)C[C@H]1C 69817689 OGHLXYHNUYTECV-GFCCVEGCSA-N 225.336 0.943 30 40 BCEB CCc1c(C)[nH]c(=O)c(C(=O)O)c1C#N 78550013 KESGYPIMWWYNKM-UHFFFAOYSA-N 206.201 0.816 30 40 BCEB CC[C@]12C(C)=C(O)C(=O)[C@]1(C)OC(=O)[C@H]2O 1772592018 WOTOOYHBQRNZLX-DVVUODLYSA-N 226.228 0.474 30 40 BCEB CCCC1(C)[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 1671592 QZTFQQBYBVMLFQ-YUMQZZPRSA-N 219.244 0.729 30 40 BCEB C=C(C)C(=O)OCCOC(=O)/C=C/C(=O)O 5158196 HSFXEOPJXMFQHG-ONEGZZNKSA-N 228.200 0.290 30 40 BCEB CC(=O)OC#CCCCS(=O)(=O)O 5378687 FEAMNXCSVLPYHY-UHFFFAOYSA-N 206.219 0.178 30 40 BCEB CC(C)(O)C#CC#CCN1CCOCC1 20477792 VJYMWNZRVJBNGM-UHFFFAOYSA-N 207.273 0.096 30 40 BCEB N=C(NO)N/N=C\c1ccc2c(c1)OCO2 31853825 LNFJLKHFDMJBBC-WCIBSUBMSA-N 222.204 0.252 30 40 BCEB CO[C@H]1C(=O)N(c2ccc(C)cc2)[C@@H]1C=O 218280296 GYYBNQSUOXOKHR-GHMZBOCLSA-N 219.240 0.924 30 40 BCEB Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1 2684563 LBAXXVMCDDENJT-UHFFFAOYSA-N 239.300 0.739 30 40 BCEB in-vitro C[S+](C)C1=C(O)OC(C)(C)OC1=O 4964115 UGYZYBKWMRFPRU-UHFFFAOYSA-O 205.255 0.901 30 40 BCEB O=S1(=O)CC[C@H](N/N=C/c2ccccc2)C1 5556081 JXCXBLJJTGLRBA-SERMCNLOSA-N 238.312 0.797 30 40 BCEB C=CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 17179869 MXAWFYAVRBKIJT-UHFFFAOYSA-N 248.282 0.875 30 40 BCEB C#CCOc1ccccc1OCC(=O)NC 69738738 AIWDOJIRBUHWSQ-UHFFFAOYSA-N 219.240 0.823 30 40 BCEB CO[C@@H]1C(=O)N(c2cccc(C)c2)[C@@H]1C=O 218280113 KIUWKFHYMXXICS-MNOVXSKESA-N 219.240 0.924 30 40 BCEB N#C[C@]1(CO)C[C@H]2[C@@H](C1)[C@H]1CS(=O)(=O)C[C@H]21 242495731 GOKWKNKLYYXJHT-RCZSTQMZSA-N 241.312 0.189 30 40 BCEB NC(=O)[C@@]1(c2ccccn2)O[C@@H]1c1cccnc1 162576 WYPHNEBFNWCGMF-YPMHNXCESA-N 241.250 0.929 30 40 BCEB C#CCNC(=O)N[C@@H]1CCC[C@@H]1n1ccnc1 81471821 DULCYIQUMFITKE-MNOVXSKESA-N 232.287 0.909 30 40 BCEB NC(=S)N/N=C1\CCCC\C1=N/O 104272215 NLLAEPLURFARKG-MPEOSAONSA-N 200.267 0.580 30 40 BCEB COc1nc(C#N)nc(N2CCCCC2)n1 140985 SNCYBRIUESGDBT-UHFFFAOYSA-N 219.248 0.742 30 40 BCEB CCOC(=O)[C@@H](C#N)NC(=O)C(F)(F)F 2206317 ZZVJBRBCDHCNHS-SCSAIBSYSA-N 224.138 0.120 30 40 BCEB C=CCN1C(=O)S[C@@H](CC(=O)O)C1=O 3881077 PNQJWMJTSARPTQ-YFKPBYRVSA-N 215.230 0.711 30 40 BCEB C[C@@]12CC(C#N)(C#N)[C@@](C#N)(CO1)C(=N)O2 5822561 DUWGPSUVTOXRII-SCZZXKLOSA-N 216.200 0.674 30 40 BCEB CC(=O)N1NC(=N)/C(=N\Nc2ccccc2)C1=N 5830701 OLQADEBJBVSLTM-PSCQUPJWSA-N 244.258 0.776 30 40 BCEB NC(=S)N/N=C1\Nc2ccccc2C1=O 6062547 BSTIRULQNAINRN-UHFFFAOYSA-N 220.257 0.442 30 40 BCEB CC(=O)N[C@H](Cc1ccc(C#N)cc1)C(=O)O 15445983 RHWBMXJTGJAWTL-LLVKDONJSA-N 232.239 0.690 30 40 BCEB O=[N+]([O-])c1ccc(/C=C\C=N\NCCO)o1 17316780 VLCYXYXEEONTEU-AOAAABRQSA-N 225.204 0.769 30 40 BCEB NCCOS(=O)(=O)c1ccccc1 44249085 XYVHEUSANQHYFS-UHFFFAOYSA-N 201.247 0.351 30 40 BCEB C/N=C(/NC)NC[C@H](O)c1ccc(F)cc1 65520269 AFHIUQJSHSLUDH-JTQLQIEISA-N 225.267 0.654 30 40 BCEB O=CN1CCN(c2ccc(/C=N/O)cn2)CC1 72225582 GSBKZABVQAFTBK-MDWZMJQESA-N 234.259 0.168 30 40 BCEB CCOc1ccc(N/N=C(\C#N)C(N)=O)cc1 100529740 SXRHRBQAXWZTFE-XNTDXEJSSA-N 232.243 0.862 30 40 BCEB CN1C2=NC(=O)NC(=O)[C@]23O[C@H]3c2ccccc21 104147087 QCOGKNRWYKTGHU-QPUJVOFHSA-N 243.222 0.595 30 40 BCEB C=CCNC(=O)CCC(=O)NC[C@@H]1CCCO1 199424429 LYLOXPLWBJJNGR-JTQLQIEISA-N 240.303 0.364 30 40 BCEB O=c1[nH]cc(/N=C/c2ccco2)c(=O)[nH]1 527826 HEWHZEDJNWVBHG-ONNFQVAWSA-N 205.173 0.407 30 40 BCEB O=C1CC(C(=O)C(F)(F)F)=C2NCCN12 62710964 FGKSMCIIGXOPME-UHFFFAOYSA-N 220.150 0.165 30 40 BCEB CCCn1ccc(C(=O)NC[C@@H]2CO2)n1 95096804 DGCDOIYFAJYXLP-MRVPVSSYSA-N 209.249 0.422 30 40 BCEB C=CCNC(=O)c1ccccc1NC(=O)C(N)=O 408707451 BGPDJSHCWWEORY-UHFFFAOYSA-N 247.254 0.026 30 40 BCEB CCC(=O)N[C@@H](C(=O)O)C(C)(C)S 5497119 TWKJITOBPBTHJR-LURJTMIESA-N 205.279 0.674 30 40 BCEB N#CCSc1nnnn1-c1ccc(O)cc1 6850239 AOWARJAQRUPQSF-UHFFFAOYSA-N 233.256 0.984 30 40 BCEB COC(=O)c1cccc(Cn2cnc(C#N)n2)c1 21914495 NIKAWNVCERJJCL-UHFFFAOYSA-N 242.238 0.985 30 40 BCEB COc1cc(C[C@@](C)(C#N)NN)ccc1O 22060243 HUVIKIJSYLNFHM-NSHDSACASA-N 221.260 0.689 30 40 BCEB in-vitro COc1cccc(N/N=C2/C(=O)N=N[C@H]2N)c1 25180930 WLVLTBIAJVPSHI-TVNQGELYSA-N 233.231 0.740 30 40 BCEB N#Cc1ccc([N+](=O)[O-])cc1N1CCNCC1 40564484 XWBKVBMBLPITOE-UHFFFAOYSA-N 232.243 0.876 30 40 BCEB C=C(C)COC(=O)Cn1ccc([N+](=O)[O-])n1 61545429 PDKGVWYIZGRADT-UHFFFAOYSA-N 225.204 0.911 30 40 BCEB CS(=O)(=O)[C@H](C#N)C(=O)c1ccccc1 88300609 MLBMAYFXFKOSAR-SECBINFHSA-N 223.253 0.806 30 40 BCEB COC(=O)CCC1=CC(=O)C(OC)=CC1=O 1573307 JDPBKMOFWHSJBN-UHFFFAOYSA-N 224.212 0.548 30 40 BCEB CC(C)(O)/C=C/C1=CC(=O)[C@](C)(O)C[C@@H]1O 13307550 MQTHRHQDRZPYGH-HEDQKTOPSA-N 226.272 0.325 30 40 BCEB Cc1ccc(S(=O)(=O)N/N=C(\N)S)cc1 16310387 XHOWJDGPCKLLIP-UHFFFAOYSA-N 245.329 0.433 30 40 BCEB N#Cc1cc(N)ccc1N1CCN(CCO)CC1 20135238 BDPSTMVJPYTUHM-UHFFFAOYSA-N 246.314 0.255 30 40 BCEB C=CCNC(=S)N1CCC(C(=O)OC)CC1 57777801 OBBRBYNHXJQECD-UHFFFAOYSA-N 242.344 0.932 30 40 BCEB C/C=C/C=C/C(=O)ON1C(=O)CCC1=O 59245755 RGGUBFBWXJWWPL-MQQKCMAXSA-N 209.201 0.726 30 40 BCEB COc1ccccc1OCC(=O)NC[C@H]1CO1 95096783 OPKBTMDGWDUTBC-VIFPVBQESA-N 237.255 0.589 30 40 BCEB C/C(=N/NC(N)=S)c1ccccc1O 100481004 LXYOGTSBYWAKMS-WDZFZDKYSA-N 209.274 0.949 30 40 BCEB Cc1nnc(O)nc1N/N=C/c1ccco1 13524238 BHTLMFVNGMMZQD-BJMVGYQFSA-N 219.204 0.925 30 40 BCEB C#CCNC(=O)CCn1nc(C)cc1C 22990927 ZRFGLQOJMPAIHQ-UHFFFAOYSA-N 205.261 0.639 30 40 BCEB CC(C)(C)OC(=O)C#CCNCC(=O)O 40448665 UVVFJKGHPHHPBR-UHFFFAOYSA-N 213.233 0.006 30 40 BCEB C=C1C[C@@H](S(=O)(=O)CC)C[C@@]1(CN)CO 96532484 PIBXNLQULRIWTI-NXEZZACHSA-N 233.333 0.077 30 40 BCEB CC(C)(C)OC(=O)C(=O)N(CC#N)CC#N 97054338 FFTRIWLWQHCGND-UHFFFAOYSA-N 223.232 0.204 30 40 BCEB O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1CCOCC1 257345321 LJIKQVAGGASBBC-SDEYNUBWSA-N 210.277 0.947 30 40 BCEB C=CCOC(=O)O[C@H]1CCS(=O)(=O)C1 4064177 MZARXPBULMTYPD-ZETCQYMHSA-N 220.246 0.513 30 40 BCEB N#CCCN(CCC#N)C(=O)CCCC(=O)O 5368807 YMLMUHUFTWSFBS-UHFFFAOYSA-N 237.259 0.897 30 40 BCEB C/N=C(/NC)NCCOc1ccc(OC)cc1 75126450 YBVMHAGBBVYUOL-UHFFFAOYSA-N 237.303 0.869 30 40 BCEB C=CCNC(=O)N1CCC[C@H](S(C)(=O)=O)C1 95942985 MOZDEWPWTQJLPJ-VIFPVBQESA-N 246.332 0.391 30 40 BCEB N#Cc1c(N)nn2c(=O)c(-c3ccco3)n[nH]c12 103632590 ZVCGQTUELUEGOQ-UHFFFAOYSA-N 242.198 0.131 30 40 BCEB O=C(C=NO)Nc1ccc([N+](=O)[O-])cc1 254593198 LULLDSAESQNSDI-UHFFFAOYSA-N 209.161 0.993 30 40 BCEB CCO/N=C(\C(=O)NO)c1ccccc1 5007935 NALZVKGQDPNFMD-XFXZXTDPSA-N 208.217 0.933 30 40 BCEB C=C(Cl)CN(C)[C@@H]1CCN(C)C1=O 71915938 XQMZENIJJMAVSW-MRVPVSSYSA-N 202.685 0.901 30 40 BCEB CSC[C@@H](CCO)Nc1nccnc1C#N 96419496 AZWZZJJFHXULDA-MRVPVSSYSA-N 238.316 0.874 30 40 BCEB N/C(C[C@@H]1C(=O)Nc2ccccc21)=N\O 100509316 FLEMYJFXWAUBBN-ZETCQYMHSA-N 205.217 0.859 30 40 BCEB in-vitro Cc1ccc2c(c1)OC(=O)[C@@H]([N+](=O)[O-])C2=O 604220388 CHTJCCJCTKLMSY-QMMMGPOBSA-N 221.168 0.742 30 40 BCEB C(=N/n1cnnc1)\c1ccc2c(c1)OCO2 245119 JWJCLWJMCDPESU-YIXHJXPBSA-N 216.200 0.889 30 40 BCEB CC(=O)/C(=N/Nc1ccccc1)C(=O)NO 5283354 PPQZVOUJGLUZJD-XFXZXTDPSA-N 221.216 0.549 30 40 BCEB C=CC[N+]12CN3C[C@@](C)(C1)C(=O)[C@](C)(C3)C2 19325417 RKBLSHGWYZHTDV-NNQSOWQGSA-N 221.324 0.871 30 40 BCEB CC1(C)C/C(=N/N)c2cc(=O)[nH]nc2C1 33302074 MCEDPFUOIGCOBF-GHXNOFRVSA-N 206.249 0.405 30 40 BCEB C#CCNS(=O)(=O)c1ccc(C(C)=O)cc1 8225217 VQZUPWLETZYSQA-UHFFFAOYSA-N 237.280 0.801 30 40 BCEB N#C[C@@H]1C(=O)NC(=O)C=C1C(F)(F)F 8764132 MMPQJMOYMAVSAH-VKHMYHEASA-N 204.107 0.271 30 40 BCEB COc1cccc(N/N=C2\C(=O)NN=C2C)c1 12575555 GAELNIUMSFVIFH-UHFFFAOYSA-N 232.243 0.969 30 40 BCEB N#Cc1ncn(CC(=O)NCc2ccco2)n1 12818095 VMRASSLWPFJWSI-UHFFFAOYSA-N 231.215 0.059 30 40 BCEB COC(=O)c1ccc(Cn2cnc(C#N)n2)cc1 14142940 FFIGTWGATMUXQN-UHFFFAOYSA-N 242.238 0.985 30 40 BCEB CC[C@@H]1CCCCN1C(=O)Cn1cnc(C#N)n1 14142964 JZHZIVYMICIEIT-SNVBAGLBSA-N 247.302 0.941 30 40 BCEB COc1ccc(N/N=C(\C#N)C(N)=O)cc1 493037 GBQSUNNLJBYSQN-NTEUORMPSA-N 218.216 0.472 30 40 BCEB C[C@@H]1CN(C(=N)C#N)[C@H](C)CN1C(=N)C#N 5187865 IDAXHKGRLZQXIP-HTQZYQBOSA-N 218.264 0.383 30 40 BCEB O/C(=N\c1nn[nH]n1)c1cc(Cl)ccn1 28258562 PSUHESAEMPFMFS-UHFFFAOYSA-N 224.611 0.884 30 40 BCEB O=C(c1ccccn1)N1CC[C@@H]2O[C@@H]2C1 95097617 NCPFSFUIHUVJEG-VHSXEESVSA-N 204.229 0.695 30 40 BCEB COC(=O)C[N+]1(C)[C@H]2CC[C@H]1CC(O)C2 104394750 KRDYSBSURXYWKN-RKVXJDFWSA-N 214.285 0.292 30 40 BCEB O=C[C@]1(c2ccc(Cl)cc2)NC(=O)NC1=O 1690513 WYOWXQKJLGEZFV-SNVBAGLBSA-N 238.630 0.574 30 40 BCEB C=CCn1c(N)c(N=O)c(=O)n(CC)c1=O 4797472 JBKIRGSKRAXXRN-UHFFFAOYSA-N 224.220 0.196 30 40 BCEB C[S@@](=O)c1ccc(/C=N\NC(N)=S)s1 17111247 XFBOKNGTGOSZAL-DFGFTWQDSA-N 247.370 0.653 30 40 BCEB CCc1nc2nc(C)c(C#N)c(N)n2n1 22126645 PJLZQDKHGGLAMX-UHFFFAOYSA-N 202.221 0.449 30 40 BCEB CC(C)(C)C(=O)NCC#CCN1CCOCC1 75164832 SETRZKVQIYXYCE-UHFFFAOYSA-N 238.331 0.484 30 40 BCEB CO/N=C/[C@H]1C(=O)NN=C1c1ccccc1 100925908 HVZLFTFMCUNAQK-SZJBZFAYSA-N 217.228 0.769 30 40 BCEB O=C(O)/C=N/NS(=O)(=O)c1ccccc1 1765965 RCQAMFWVAJUBGD-RMKNXTFCSA-N 228.229 0.035 30 40 BCEB CCOc1ccccc1/C=N/N=C(N)N 5598919 SAXGMFNHXQOZTQ-NTUHNPAUSA-N 206.249 0.693 30 40 BCEB Cc1nc(N2CCNCC2)ccc1/C=N/O 72224612 KMQFMUILPMNLQF-MDWZMJQESA-N 220.276 0.608 30 40 BCEB COc1cncc(N2CCN([C@H](C)C#N)CC2)n1 97372035 NPJAEYCQWAHHSB-SNVBAGLBSA-N 247.302 0.519 30 40 BCEB O=C(c1cccnc1)N1CC[C@@H]2O[C@H]2C1 103719081 FPEGFCYDJFMQFY-UWVGGRQHSA-N 204.229 0.695 30 40 BCEB CC1(C)COB(c2cccnc2C#N)OC1 169747944 MQCFLENJXOMTMS-UHFFFAOYSA-N 216.049 0.721 30 40 BCEB in-vitro CC(C)/N=C(\S)Nc1c(N)nc(O)nc1O 5452603 BCXNVNNOYZUJRL-UHFFFAOYSA-N 243.292 0.576 30 40 BCEB C1CN(/N=C2/CN3CCC2CC3)CCO1 95348925 CRFMBFMZFHFZCX-QXMHVHEDSA-N 209.293 0.400 30 40 BCEB O=C(ON1C(=O)CCC1=O)C1CCCC1 100362704 FZZFVLKTLHLCOM-UHFFFAOYSA-N 211.217 0.784 30 40 BCEB O=C([C@H]1CCCN(C[C@H]2CO2)C1)N1CCCC1 242722836 XWPLFLQCOWOYEH-RYUDHWBXSA-N 238.331 0.720 30 40 BCEB C=CCNC(=O)Cn1nc([N+](=O)[O-])cc1C 2104819 JZPBRSJEGHZMQI-UHFFFAOYSA-N 224.220 0.402 30 40 BCEB COc1cc(/C=N/NC2=NCCCN2)ccc1O 3592912 COCGAXSJUULIDQ-OVCLIPMQSA-N 248.286 0.674 30 40 BCEB N#C[C@]12C(N)=NC(=O)[C@]1(C#N)[C@H]1C=C[C@@H]2C1 4689517 BIRPYSRSUMTTBO-GUHGHRINSA-N 212.212 0.110 30 40 BCEB CC(=O)/C(=N/NC(=N)N)c1ccccc1 13099013 LDMQNFAUDAKNIB-LCYFTJDESA-N 204.233 0.463 30 40 BCEB in-vitro C=C1C[C@H](CO)C[C@]1(CN)S(=O)(=O)CC 96532399 BAWKIAYJNWBTLK-VHSXEESVSA-N 233.333 0.077 30 40 BCEB COc1nc(NC(=O)c2cc(C#N)cn2C)n[nH]1 97048538 XJBMZDIHCJPHKO-UHFFFAOYSA-N 246.230 0.276 30 40 BCEB CC(=O)ON(C(C)=O)c1ccc(C(N)=O)cc1 1572838 ONCBAXMGAKFNOZ-UHFFFAOYSA-N 236.227 0.617 30 40 BCEB CCNS(=O)(=O)c1cccc(C#N)c1 9314445 CTEVGKCGQHFCTE-UHFFFAOYSA-N 210.258 0.856 30 40 BCEB in-vitro C[S@](=O)c1ccc(/C=N\NC(N)=S)s1 17111249 XFBOKNGTGOSZAL-RXTQTKKPSA-N 247.370 0.653 30 40 BCEB N#Cc1ccnc(N2CC[C@@H](CO)C2)c1 51886582 MZIOICMNBSKWLA-SNVBAGLBSA-N 203.245 0.772 30 40 BCEB C[C@@H]1CN(c2ccc(C#N)cn2)CCN1 52783321 USAKGOYBWIQOPV-SECBINFHSA-N 202.261 0.751 30 40 BCEB C=CCCS(=O)(=O)NC[C@H]1CCCN1CC 97102324 CDCCYCBHGSMFGP-LLVKDONJSA-N 246.376 0.966 30 40 BCEB CC(C)(C)c1nnc2c(C#N)c(N)[nH]n2c1=O 101726523 YXZDGVORGYTJJL-UHFFFAOYSA-N 232.247 0.169 30 40 BCEB C#CCN(C)c1cnn(C)c(=O)c1Cl 225632717 ISAHSXPUULIRPK-UHFFFAOYSA-N 211.652 0.503 30 40 BCEB C#CCC1(CC#C)C(=O)OC(C)(C)OC1=O 2510266 HDHKCKPOZJSAJR-UHFFFAOYSA-N 220.224 0.856 30 40 BCEB in-vitro CN(C)/N=N/c1[nH]nc(CC#N)c1C#N 3766599 FAUGQKPWEVACET-BUHFOSPRSA-N 203.209 0.908 30 40 BCEB Nn1cnnc1N/N=C/c1cccc([N+](=O)[O-])c1 5344329 OXFGHQGTXGJFDW-VZUCSPMQSA-N 247.218 0.346 30 40 BCEB C#CCNC(=O)Nc1cccnc1OC 48279663 ULJNPFLMIRIXOJ-UHFFFAOYSA-N 205.217 0.845 30 40 BCEB N#CCNC(=O)CCn1c(=O)oc2ccccc21 58186195 RNVKTHUYOHBOFR-UHFFFAOYSA-N 245.238 0.624 30 40 BCEB N#CCCNC[C@H]1CN(C2CC2)CCO1 69590104 UUEYDHIUCCTLJH-NSHDSACASA-N 209.293 0.353 30 40 BCEB CCNS(=O)(=O)c1ccc(F)c(C#N)c1 70798391 NTMQBZLHDRCMAC-UHFFFAOYSA-N 228.248 0.996 30 40 BCEB N#C[C@H]1CN(C(=O)Nc2cccnc2)CCO1 95381597 TZKVEFFAWHHALO-JTQLQIEISA-N 232.243 0.838 30 40 BCEB N#Cc1cnn(-c2ncccc2N)c1N 1395028 XEHQKTIOKSTPHK-UHFFFAOYSA-N 200.205 0.303 30 40 BCEB C=CCNS(=O)(=O)c1cccc(C(=O)O)c1 1760455 CBBMWYALVWTFIS-UHFFFAOYSA-N 241.268 0.849 30 40 BCEB CC1=C(C)[C@H](N(C)C)CS(=O)(=O)O1 31769248 CQHWEDWERYTTDF-MRVPVSSYSA-N 205.279 0.571 30 40 BCEB CC[C@H](CC#N)NC(=O)[C@@H]1CN(C)CCO1 97140575 JDPIKBJMFWFWQY-ZJUUUORDSA-N 225.292 0.125 30 40 BCEB Cc1ccc(Cn2cc(/C(N)=N\O)nn2)cc1 98212445 CJCONUYFUHGTIA-UHFFFAOYSA-N 231.259 0.729 30 40 BCEB C=CCN1CCN(c2ncccn2)CC1 96797759 CKXRJGSQCGPGGK-UHFFFAOYSA-N 204.277 0.785 30 40 BCEB O=C1CNC(=O)N1/N=C/c1ccc([N+](=O)[O-])o1 148017094 MJWVOJJALJAWBK-XCVCLJGOSA-N 238.159 0.074 30 40 BCEB C=CCOC(=O)C[C@H](O)C(=O)OCC=C 2044437 YLTDNYQTDYMOBH-QMMMGPOBSA-N 214.217 0.196 30 40 BCEB C/C(=N\n1cn[n+](C)c1)c1ccccc1 6861624 RFVVQGYOHZFZGE-JLHYYAGUSA-N 201.253 0.980 30 40 BCEB CC(=O)N[C@H](CC(=O)NO)c1ccccc1 12346742 LALCEEJFYNOSGH-SNVBAGLBSA-N 222.244 0.759 30 40 BCEB CN(C)c1ccc(/C=N/NC(N)=S)nc1 16955523 NZEDUBYVLGQVSN-LFYBBSHMSA-N 223.305 0.315 30 40 BCEB C=CCNC(=O)c1nc2ccccc2c(=O)n1C 32101570 KBYWLTHQBSMAIM-UHFFFAOYSA-N 243.266 0.849 30 40 BCEB C=CCNC(=O)N(C)CCc1cnccn1 95457408 UCWKTIJGGRVIGG-UHFFFAOYSA-N 220.276 0.847 30 40 BCEB N#Cc1ccccc1OCCNC1(C(N)=O)CC1 195554173 CIXJUVMKXZATQI-UHFFFAOYSA-N 245.282 0.545 30 40 BCEB COc1cccc(/C=N/Nc2nnc(C)n2N)c1 408973652 NMZNPVLICFHWFQ-NTUHNPAUSA-N 246.274 0.755 30 40 BCEB C=CCN1CCO[C@H]2CCN(C(C)=O)CC[C@H]21 2055745641 PUIAGVFKOUCGBU-OLZOCXBDSA-N 238.331 0.884 30 40 BCEB CCOC(=O)NC#CNC(=O)OCC 1686881 SOMKZCFDKCEAPH-UHFFFAOYSA-N 200.194 0.397 30 40 BCEB CCOC(=O)[C@H]1C(=O)N(O)c2cnccc21 2032495 GFSDETNVNNQEAA-MRVPVSSYSA-N 222.200 0.464 30 40 BCEB CC(C)=Nn1cnc2nccnc2c1=O 5410843 RKRHKYROJYEZGQ-UHFFFAOYSA-N 203.205 0.430 30 40 BCEB C#CCNC(=O)c1nn(C)c(=O)c2ccccc12 13021606 MLODHKUEZSAEAY-UHFFFAOYSA-N 241.250 0.297 30 40 BCEB CCS(=O)(=O)N1CCC(C#N)CC1 32010072 SKAIZQANONWURG-UHFFFAOYSA-N 202.279 0.572 30 40 BCEB C=CCNC(=O)[C@H](C)N[C@H](C)Cn1cccn1 42269873 OLFUQTUQUCYXEG-MNOVXSKESA-N 236.319 0.552 30 40 BCEB N#Cc1c2c([nH]c(=O)c1C(=O)O)CCCC2 78550016 WIVRGMMAFTXWTN-UHFFFAOYSA-N 218.212 0.824 30 40 BCEB [O]C1=C(NC(=O)CCCCC=O)CCO1 1560406055 GLYCJONDRHXJSB-UHFFFAOYSA-N 212.225 0.882 30 40 BCEB N#CCS(=O)(=O)Cc1ccc(C(=O)O)cc1 3354135 YJGKMKJXCJYKNU-UHFFFAOYSA-N 239.252 0.823 30 40 BCEB NC(N)=N/N=C/C(Cl)(Cl)Cl 5828165 AJJMWEUYKUTSRX-XLUWADSXSA-N 203.460 0.616 30 40 BCEB NC(N)=Nc1ccc2oc(=O)ccc2c1 6524928 OFZKVNIFUSQLMB-UHFFFAOYSA-N 203.201 0.698 30 40 BCEB N#Cc1nc2ccccc2nc1N1CCNCC1 13832920 HZZLBNJRGZEWMQ-UHFFFAOYSA-N 239.282 0.911 30 40 BCEB CC(=O)/C(=N\O)C(=O)NCCc1ccccc1 16957386 BRVWAGGLVUOFGZ-SDNWHVSQSA-N 234.255 0.765 30 40 BCEB C=CCNC(=O)[C@@H](NC(C)=O)C1CCCC1 53462873 IQVPDWFLYWJDDQ-NSHDSACASA-N 224.304 0.984 30 40 BCEB NC(=S)N/N=C\c1ccc(O)cc1O 56635929 DZTQPWJXTVXKJK-WMZJFQQLSA-N 211.246 0.265 30 40 BCEB N#Cc1ccc([S@@](=O)C(F)(F)F)nn1 91252854 NWNRMTXFRYDCLQ-AWEZNQCLSA-N 221.163 0.976 30 40 BCEB CC#CCN1C(=O)N[C@](C)(c2ccccn2)C1=O 95961144 VSQFCRAKIBJFEW-CYBMUJFWSA-N 243.266 0.872 30 40 BCEB NC(=S)N/N=C1\C[C@H]2CC[C@@H]1[C@@H]2C(=O)O 217898559 DTAKHULUYVXTBT-BLDPLWGYSA-N 227.289 0.306 30 40 BCEB Cc1nc2ccccc2c(=O)n1NC(=O)CC#N 2779780 YXBNSAYJMXBRAW-UHFFFAOYSA-N 242.238 0.689 30 40 BCEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1NN1CCOCC1 19172879 FXBVCUHEJLDHIK-PJCFWKTKSA-N 225.292 0.452 30 40 BCEB CCOCCS(=O)(=O)N[C@H](C#N)C(C)(C)C 79105626 BSSRRJIZENKBAI-SECBINFHSA-N 248.348 0.881 30 40 BCEB CC#CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 97144491 IEKKXAXVOZSPNU-NXEZZACHSA-N 203.241 0.961 30 40 BCEB Cn1nnnc1S[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965772 BLTFCELJRBGDBR-OTFUDATBSA-N 239.304 0.931 30 40 BCEB CC1(C)OB(c2ccnc(C(N)=O)c2)OC1(C)C 198023685 CSHBTZCOWNUVPN-UHFFFAOYSA-N 248.091 0.480 30 40 BCEB C[C@H](C#N)N1CCC[C@H](N2CCCC2=O)C1 221368182 ICMJSOGCNRUIFZ-MNOVXSKESA-N 221.304 0.985 30 40 BCEB N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N 4046765 RIYSFSQPHCAGLS-UHFFFAOYSA-N 208.133 0.957 30 40 BCEB Nc1nonc1N/N=C/c1ccc2c(c1)OCO2 5344561 JMWXBWDNYBMDHA-UUILKARUSA-N 247.214 0.827 30 40 BCEB Cc1ccc(-c2nnn(C/C(N)=N/O)n2)cc1 13544368 BCQXHTFYAIBIBF-UHFFFAOYSA-N 232.247 0.395 30 40 BCEB C#CCNC(=O)C(=O)c1ccc(C)cc1 84148608 BGANWLUDKWHUGV-UHFFFAOYSA-N 201.225 0.927 30 40 BCEB CCCCNC(=O)Cn1ccc(C)c(C#N)c1=O 95972095 QQLCUYGDZQNZDL-UHFFFAOYSA-N 247.298 0.945 30 40 BCEB C[C@H]1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1 299888247 BJUPUKIYTMVLCW-LURJTMIESA-N 238.203 0.935 30 40 BCEB COc1nc(ON=C(C)C)nc(N(C)C)n1 492404 OJJYFQHTYGYEPF-UHFFFAOYSA-N 225.252 0.721 30 40 BCEB C#CCNC(=O)NC[C@@H]1CCCCN1CC 71897554 FOHZBDLOPOKRKA-NSHDSACASA-N 223.320 0.793 30 40 BCEB C#CCNC(=O)N1CCC(CN(C)C)CC1 95350800 LFPOBTJPGWOMDK-UHFFFAOYSA-N 223.320 0.603 30 40 BCEB N#Cc1cnc(NCC2(O)CCC2)cn1 95941840 YDEGZWVAZYBYJG-UHFFFAOYSA-N 204.233 0.675 30 40 BCEB C#CC[C@H](NC(=O)c1ccccc1CC)C(N)=O 97021926 XGZOWWUIASNGFW-LBPRGKRZSA-N 244.294 0.856 30 40 BCEB N#Cc1ccc(F)c(S(N)(=O)=O)c1 167313219 BDFCVHLHUQCCPU-UHFFFAOYSA-N 200.194 0.345 30 40 BCEB C[C@@H]1C[C@@H](S(C)(=O)=O)C[C@@]1(C#N)CO 225589821 DORPAMJRWFTQQS-IWSPIJDZSA-N 217.290 0.332 30 40 BCEB C=CC(C)(C)NC(=O)CC(=O)CC(=O)OC 1708571 CZRDQLHICZHPNB-UHFFFAOYSA-N 227.260 0.590 30 40 BCEB C[C@@H](Oc1ccccc1C#N)C(=O)NC(N)=O 3521249 BDWQTDDWVSVDHQ-SSDOTTSWSA-N 233.227 0.520 30 40 BCEB NC(=S)N/N=C/c1ccc2c(c1)OCO2 6093948 XPZMHSMUMPMPMD-NYYWCZLTSA-N 223.257 0.582 30 40 BCEB CCOc1ccccc1/C=N\NC(=N)N 31647604 SAXGMFNHXQOZTQ-QPEQYQDCSA-N 206.249 0.902 30 40 BCEB COCCOc1c(N)cc(C#N)n1CCOC 225876219 ZKGDTYAXWWMKHQ-UHFFFAOYSA-N 239.275 0.614 30 40 BCEB C=CCNS(=O)(=O)c1ccc(C(=O)O)cc1 3394183 NKCFJTWULJOLDV-UHFFFAOYSA-N 241.268 0.849 30 40 BCEB C[N+](C)(C)C/C=N\N=C\C[N+](C)(C)C 4683554 WGXHNZVEFPKYJI-NTLHZVPKSA-N 200.330 0.455 30 40 BCEB CCOC(=O)[C@@H](C#N)[C@H]1CCS(=O)(=O)C1 5315659 URGBZEUFVCDDMN-YUMQZZPRSA-N 231.273 0.124 30 40 BCEB CNC(=O)c1nnn(/N=C/c2ccccc2)c1O 6002783 LELRALITFMIHLG-NTUHNPAUSA-N 245.242 0.226 30 40 BCEB CCc1cc(=O)n(CC#N)c(N2CCOCC2)n1 65307480 DNJHESMZYCTHOM-UHFFFAOYSA-N 248.286 0.166 30 40 BCEB COc1ccc(N/N=C(/C#N)C(N)=O)cc1 100364161 GBQSUNNLJBYSQN-ZROIWOOFSA-N 218.216 0.472 30 40 BCEB CNC(=O)[C@H](C#N)C(=O)c1ccc2c(c1)CCO2 103508203 LRNRZMDKGLJPPA-SNVBAGLBSA-N 244.250 0.690 30 40 BCEB CO[C@H]1C(=O)N(c2ccccc2F)[C@H]1C=O 218281152 JCFYIVRZPZURFE-VHSXEESVSA-N 223.203 0.755 30 40 BCEB N#Cc1cnn(-c2ccc(Cl)nn2)c1N 125740 LMNKIHGNJVOKAJ-UHFFFAOYSA-N 220.623 0.770 30 40 BCEB CNCCCNC(=O)c1ccc(/C=N/O)nc1 1791785 KUAWQHAMHBTUEO-OVCLIPMQSA-N 236.275 0.229 30 40 BCEB N#CC1(C#N)C2(CCCCC2)[C@]1(C#N)C(N)=O 15081047 WCFPJBNZZXVUMB-LBPRGKRZSA-N 228.255 0.979 30 40 BCEB O/C(COCC(F)(F)F)=N\c1ncn[nH]1 40108721 FYVHTOADEZFWIW-UHFFFAOYSA-N 224.142 0.972 30 40 BCEB C#CCNC(=O)c1ccc(N[C@@H](C)COC)nc1 84640438 UMTZYABIGIHIPT-JTQLQIEISA-N 247.298 0.891 30 40 BCEB Cn1nc(Br)c(C#N)c1N 91692014 OUFJMTOGJSJSLN-UHFFFAOYSA-N 201.027 0.636 30 40 BCEB CCN(CC)/C(N)=N/CC1(OC)CCOCC1 160615807 UUJMFKPNUREDAD-UHFFFAOYSA-N 243.351 0.839 30 40 BCEB CC(C)(C/N=C(\N)NC1CC1)N1CCOCC1 195529752 PUJMZTTTWSIAJV-UHFFFAOYSA-N 240.351 0.164 30 40 BCEB CN(c1ncccc1C#N)[C@H]1CC[C@@H]1O 585298302 SXSAKTZJFWKPOP-UWVGGRQHSA-N 203.245 0.913 30 40 BCEB O=C1C(F)=C(N2CC2)C(=O)C(F)=C1N1CC1 1743689 SXHRKCIELHYDFG-UHFFFAOYSA-N 226.182 0.132 30 40 BCEB N#Cc1ccccc1S(=O)(=O)NC1CC1 4689887 QZQGGTVCIZIRPL-UHFFFAOYSA-N 222.269 0.999 30 40 BCEB CC#CCSc1nnc(Cn2cncn2)o1 96455682 RISPSRYKAARGOP-UHFFFAOYSA-N 235.272 0.825 30 40 BCEB Nc1nnnn1/N=C/C=C/c1ccccc1 1882682 HDMYUEYNNGDXBK-HCFISPQYSA-N 214.232 0.803 30 40 BCEB N#CCN1CC(c2nc(-c3ncccn3)no2)C1 49483196 XXHHTPCLEMXUED-UHFFFAOYSA-N 242.242 0.449 30 40 BCEB C=CCCS(=O)(=O)NCC1(CO)CC1 95433333 GKWISZCFWBSSSK-UHFFFAOYSA-N 219.306 0.254 30 40 BCEB CN1C(=O)/C(=N/NC(N)=S)c2ccccc21 100054648 DLGSOJOOYHWROO-XYOKQWHBSA-N 234.284 0.200 30 40 BCEB CC1(C)SC[C@H]1NC(=O)CCC=O 308305396 OEAUNVLGHIKAHV-SSDOTTSWSA-N 201.291 0.976 30 40 BCEB C=CCNC(=O)O[C@@H]1CCS(=O)(=O)C1 3163144 VUWVHNZJISXBRW-SSDOTTSWSA-N 219.262 0.086 30 40 BCEB CCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OCC 4578688 IYOROGQDQVJIGK-YNFQOJQRSA-N 242.271 0.906 30 40 BCEB Cc1ccc(/C=N/Nc2nnn[nH]2)cc1[N+](=O)[O-] 5417490 AZOOTVXYYWFTCR-BJMVGYQFSA-N 247.218 0.862 30 40 BCEB C#CCNC(=O)COc1cccc(OC)c1 40464854 ZTQDCJUKSGNCLL-UHFFFAOYSA-N 219.240 0.823 30 40 BCEB COc1ccc(/C=N/n2nnnc2N)c(OC)c1 524709 XDEFJLUVSQFOHD-WUXMJOGZSA-N 248.246 0.155 30 40 BCEB CC1(C)OC[C@H]([C@H](O)[C@@H]2C=CC(=O)S2)O1 1650155 PIBIEMXUMLFSFB-FJXKBIBVSA-N 230.285 0.697 30 40 BCEB N#C[C@@H](C(N)=O)[C@H]1OC(=O)C(Cl)=C1Cl 3169100 USDKWYVXJMNBFY-DUZGATOHSA-N 235.026 0.226 30 40 BCEB C[C@H]1O[C@H]1C1O[C@H]2[C@@H]3C[C@@H]([C@H]2O1)[C@H]1O[C@H]31 104099333 HPGBVFMQKUINLS-YDJWODMTSA-N 210.229 0.301 30 40 BCEB CO/C(N)=N/S(=O)(=O)c1ccc(C)cc1 13808089 LOLNGUXZBUHKPJ-UHFFFAOYSA-N 228.273 0.645 30 40 BCEB C#CC(=O)Nc1ccc(CC(=O)O)cc1 19506706 UERZSBQTBIIUTQ-UHFFFAOYSA-N 203.197 0.885 30 40 BCEB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1[nH]ncc1C#N 71280759 JMVNVKUCOPGZOK-NKWVEPMBSA-N 248.242 0.577 30 40 BCEB Cn1cc(Br)c(/C=N\O)n1 98211610 FDFKQLHHHNRNCN-UQCOIBPSSA-N 204.027 0.991 30 40 BCEB CN(C)C(=O)OCCn1ccnc1C#N 131231359 LTVHOFFBZZHPKL-UHFFFAOYSA-N 208.221 0.453 30 40 BCEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2OC=C[C@H]21 480711 IKCXPIPSYGHNJP-HTQZYQBOSA-N 212.168 0.117 30 40 BCEB N#CCNC(=O)c1ccc(C(=O)NCC#N)cc1 2745043 ZIWNPFGOLDMBOD-UHFFFAOYSA-N 242.238 0.193 30 40 BCEB C/N=C(\NC)NCc1ccc(OC)cc1 11681175 SPLVKBMIQSSFFN-UHFFFAOYSA-N 207.277 0.990 30 40 BCEB in-man N#Cc1cc([N+](=O)[O-])ccc1N1CCNCC1 21950037 LAZSCXFXUBMGGC-UHFFFAOYSA-N 232.243 0.876 30 40 BCEB C=CCNC(=O)c1cnn(C)c1C(=O)NCC=C 36617918 VUDUIHDHZXBOTG-UHFFFAOYSA-N 248.286 0.252 30 40 BCEB C=CCNC(=O)N[C@H]1CCO[C@@]2(CCOC2)C1 95457459 UVPQNJFFHVNDSV-JQWIXIFHSA-N 240.303 0.810 30 40 BCEB C/N=C(/NCCOCC(F)F)NC1CC1 189573602 CBORKRWUTIQCOX-UHFFFAOYSA-N 221.251 0.596 30 40 BCEB CN/C(=N/Cc1cc(C)on1)NC1CC1 252484894 GKBACPVOXDINMU-UHFFFAOYSA-N 208.265 0.810 30 40 BCEB NNC(=S)N/N=C/c1ccccc1O 3122898 LRSQWVZCUZSCNC-BJMVGYQFSA-N 210.262 0.064 30 40 BCEB COc1ccc(/C=N/Nc2nc(=O)cn[nH]2)cc1 3901911 XPUNSDGHRHAXIR-WUXMJOGZSA-N 245.242 0.620 30 40 BCEB COCCn1c(C)nnc1SCC#N 4966590 SUIPXJJHSYXMGN-UHFFFAOYSA-N 212.278 0.849 30 40 BCEB Cc1n[nH]c(=O)n1/N=C\c1ccccc1 31862296 JIBFXUZSLIJYJY-XFFZJAGNSA-N 202.217 0.762 30 40 BCEB N#Cc1ccc(N2CCN(CC(=O)O)C2=O)cc1 49582250 RFRNCOQQEILWFI-UHFFFAOYSA-N 245.238 0.885 30 40 BCEB N#Cc1ccc(C(=O)NC[C@@H]2CO2)cc1 95096830 NTZJNHJOVQPUQW-SNVBAGLBSA-N 202.213 0.687 30 40 BCEB C#CCNC(=O)[C@H]1CC=CC[C@H]1C(=O)NCC#C 95973622 ZXBAFVMBBQHCIP-TXEJJXNPSA-N 244.294 0.068 30 40 BCEB C=CCN1C[C@@H]2CN(C(=O)[C@@H]3C[C@H]3C)C[C@@H]2C1=O 96080638 UBVZDNMBGQUGHN-KKOKHZNYSA-N 248.326 0.745 30 40 BCEB CCOC(=O)[C@@]1(C#N)C[C@@H]1S(=O)(=O)CC 217964364 DSBURDYJNOOVTB-IONNQARKSA-N 231.273 0.266 30 40 BCEB C=CCSc1nn(CCC#N)c(=O)[nH]c1=O 1584617 RRGWGLRAEGPOCX-UHFFFAOYSA-N 238.272 0.123 30 40 BCEB N#CCCNC(=O)CCN1CCCCC1 2250479 AIGNVYYHQNVYHQ-UHFFFAOYSA-N 209.293 0.892 30 40 BCEB COc1cccc(/C=N/Nc2nnn[nH]2)c1O 5361685 CPUMUPXXOVLWTJ-BJMVGYQFSA-N 234.219 0.360 30 40 BCEB CSCCCC(=O)N1CCOC[C@H]1C#N 96449685 XBJYRFPACQGFSZ-SECBINFHSA-N 228.317 0.881 30 40 BCEB CN(C)C(=O)/C=C/Cn1cc(C#N)cn1 96528706 HPOOIMKWPNVXDU-ONEGZZNKSA-N 204.233 0.399 30 40 BCEB CCS(=O)(=O)[C@]1(C#N)C[C@@H](CO)C[C@H]1C 242437523 CEIDLFQRDNAGQZ-UTLUCORTSA-N 231.317 0.722 30 40 BCEB Cc1nc(NC[C@H]2CNCCCO2)ccc1C#N 333506230 DGNYWHGKQGDGRC-GFCCVEGCSA-N 246.314 1.052 30 40 BCEB O=C1Nc2ccccc2/C1=N/N1CCOCC1 547809 DWSQRZQONHIFPI-UHFFFAOYSA-N 231.255 0.675 30 40 BCEB N#Cc1ccc(N2C[C@@H](O)C[C@@H]2C(=O)O)cc1 19867252 JTUMMXIPTKTCHV-WDEREUQCSA-N 232.239 0.582 30 40 BCEB CCN(CC)C(=O)/C(C)=N/NC(N)=S 33802323 QFTUGXIRGSJFMB-UXBLZVDNSA-N 216.310 0.064 30 40 BCEB COC(=O)[C@@H]1CCCN(c2nccnc2C#N)C1 66812487 CTXXRIMWMXMGKQ-SECBINFHSA-N 246.270 0.738 30 40 BCEB CCNC(=NCc1ccn(C)n1)NCC 97230340 LPRDMLCEACNVFM-UHFFFAOYSA-N 209.297 0.495 30 40 BCEB CC1(C)O[C@H]2/C(=N\O)[C@@H]3CO[C@H](O3)[C@H]2O1 104085428 OCRLQRVWLPGFBQ-HLSNFTQHSA-N 215.205 0.092 30 40 BCEB CS(=O)(=O)O[C@H]1CC[C@H]2CC[C@]1(C(=O)O)C2 5080671 UNYVDBIVNAVQOX-NRPADANISA-N 248.300 0.996 30 40 BCEB O=C(CCS)OCCOC(=O)CCS 5178856 HAQZWTGSNCDKTK-UHFFFAOYSA-N 238.330 0.713 30 40 BCEB in-vitro Cc1ccc2c(c1)C(=O)/C(=N\O)C(=O)N2 6382684 OSVDZADHTINBOK-XYOKQWHBSA-N 204.185 0.960 30 40 BCEB CCC/N=C1\NC(=O)[C@H](CC(=O)NC)S1 12786685 SWZTVTQYXFMIQS-LURJTMIESA-N 229.305 0.120 30 40 BCEB Cc1ccccc1-c1nnn(C/C(N)=N/O)n1 13544249 ZXRKFZZQYAOAMX-UHFFFAOYSA-N 232.247 0.395 30 40 BCEB [N-]=[N+]=Nc1nc2nonc2nc1N1CCOCC1 13563466 MYKDDQAVVVHGSH-UHFFFAOYSA-N 248.206 0.791 30 40 BCEB C#CCCOc1ncc2nccnc2n1 34349483 CDZLEBOOXRSZPC-UHFFFAOYSA-N 200.201 0.822 30 40 BCEB C[C@H](C#N)CN(C)C(=O)c1cnn(C)c1 42460157 XNQJYWXHWLCHJD-MRVPVSSYSA-N 206.249 0.652 30 40 BCEB CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](C#N)C1 58041218 HTFUSRKVFAHZAU-HTQZYQBOSA-N 211.265 0.704 30 40 BCEB CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](N)C1 58041227 HTFUSRKVFAHZAU-YUMQZZPRSA-N 211.265 0.704 30 40 BCEB CN(CCCCC#N)CCNS(C)(=O)=O 71904670 NSNLXEXXCCDFRK-UHFFFAOYSA-N 233.337 0.161 30 40 BCEB CC[C@H](CC#N)N[C@H](C)CS(C)(=O)=O 81901107 LDWOHVUGCFYUIS-RKDXNWHRSA-N 218.322 0.701 30 40 BCEB O=C(ON1C(=O)CCC1=O)c1ccc[cH-]1 101212857 BZFOEWSKPGZNOL-UHFFFAOYSA-N 206.177 0.626 30 40 BCEB O=C1Nc2ccc(C(=O)O)cc2C1=NO 242648906 RKDQHUAJANZKFK-UHFFFAOYSA-N 206.157 0.515 30 40 BCEB Cn1ccn(C)c1=NN=C1C=CC(=N)C=C1 334163710 KMMIMBUARTWPBG-UHFFFAOYSA-N 215.260 0.766 30 40 BCEB Cc1cc(=O)oc2ccn(CC#N)c(=O)c12 1547211712 KSXRLQUSHULTHC-UHFFFAOYSA-N 216.196 0.787 30 40 BCEB CC(C)[C@@]12O[C@@H]1C[C@]13O[C@H]1[C@@H](O)CC[C@@]32O 5733642 BFAPMVUKNUDZGR-KTWSDMTRSA-N 226.272 0.207 30 40 BCEB N#Cc1cccc(NCC(=O)N2CCNC2=O)c1 12633433 OKCLEJBVHXXAII-UHFFFAOYSA-N 244.254 0.522 30 40 BCEB Cc1cc(=O)[nH]c(N/N=C/c2ccncc2)n1 16283570 GGEJBKQZYRYDOC-NTUHNPAUSA-N 229.243 0.919 30 40 BCEB OC[C@@H](O)[C@H](O)C/C=N/c1ccccc1 22000039 QXLHVPIMOYSNQR-FYLRKMKASA-N 209.245 0.493 30 40 BCEB CS(=O)(=O)O[C@@H]1C[C@H]2C=C[C@H]3CC(=O)[C@H]1[C@H]23 45070822 OSQASHAYZUHYMJ-NVDALUKASA-N 242.296 0.742 30 40 BCEB N#Cc1ccc(CN2CCNCC2=O)cc1 51666508 NNVNYKNBSLCWCD-UHFFFAOYSA-N 215.256 0.490 30 40 BCEB N#C[C@@H]1COCCN1C(=O)[C@H]1CCCS1 96449666 DTWGKYKANAMRRB-RKDXNWHRSA-N 226.301 0.633 30 40 BCEB CN(C(=O)C/C(N)=N/O)[C@H]1CCSC1 37175652 MWSSGHGBDKEXHS-LURJTMIESA-N 217.294 0.087 30 40 BCEB in-vitro COc1ccc(OCC(=O)NC[C@@H]2CO2)cc1 95096784 UPXYVTQHBCRFFP-LLVKDONJSA-N 237.255 0.589 30 40 BCEB C/C(N)=C1\C(=O)CN(c2ccccc2)C1=O 100604861 DOVALEJHKQWPKF-FLIBITNWSA-N 216.240 0.835 30 40 BCEB CNC(=N)N/N=C1/C(=O)Nc2ccccc21 1859969 QBOACTSVOUVPSW-UHFFFAOYSA-N 217.232 0.087 30 40 BCEB N#CCC(=O)NC[C@@H]1COc2ccccc2O1 4904914 PCFHRKJOXGQWPP-SECBINFHSA-N 232.239 0.856 30 40 BCEB C#CCNC(=O)CN1C(=O)COc2ccccc21 21903236 YHJWAJYGTBOZDZ-UHFFFAOYSA-N 244.250 0.161 30 40 BCEB CCCn1c(C)ccc(/C(N)=N/O)c1=O 22121620 ITLPLERKEKOJNO-UHFFFAOYSA-N 209.249 0.661 30 40 BCEB Cn1cccc1[C@H](C#N)N1CCOCC1 34936173 KHQGEVFREDKMRW-NSHDSACASA-N 205.261 0.922 30 40 BCEB COC[C@@H]1C[C@@H](C)[C@@](C#N)(S(C)(=O)=O)C1 110770665 FMJLWSNQWCFOEL-OPRDCNLKSA-N 231.317 0.986 30 40 BCEB Cc1[nH]ccc1/C(O)=N/C[C@@H](C)S(N)(=O)=O 330576537 GQCLTVSZVMVFAW-ZCFIWIBFSA-N 245.304 0.305 30 40 BCEB N#Cc1c(N)n(N)c2nc3ccccc3nc12 525753 OUOYFZIIKUVTQG-UHFFFAOYSA-N 224.227 0.752 30 40 BCEB N#Cc1ccccc1-c1nc(N)nc(N)n1 1722117 MFLHJZIXSPTWCM-UHFFFAOYSA-N 212.216 0.575 30 40 BCEB biogenic CCNC(=O)NC(=O)COc1cccc(C#N)c1 7813703 VHTGXALKVKHNRI-UHFFFAOYSA-N 247.254 0.783 30 40 BCEB N#C[C@@H]([C@H](O)c1ccccc1)N1CCOCC1 31760430 BMXPCXSCPJLJGD-QWHCGFSZSA-N 232.283 0.944 30 40 BCEB CCOC(=O)C[C@H](S)C(=O)OCC 34566141 KLXFSKITMRWDPM-LURJTMIESA-N 206.263 0.801 30 40 BCEB in-vitro C/N=C(/N)NC[C@H](c1cccs1)N(C)C 68467060 FJKAPDROIXYWKI-MRVPVSSYSA-N 226.349 0.885 30 40 BCEB C=C(C)CN(CC)CCCS(=O)(=O)NC 71908250 FZEOWZWOYLHGPB-UHFFFAOYSA-N 234.365 0.824 30 40 BCEB C=CCNS(=O)(=O)c1c(C)nn(CC)c1C 72239126 HPUJCHITKHOUFZ-UHFFFAOYSA-N 243.332 0.984 30 40 BCEB COc1ccc(C[S@@](=O)CCO)cc1C#N 97046681 SGNXHHURVYJBFH-MRXNPFEDSA-N 239.296 0.808 30 40 BCEB N#C[C@]1(CO)C[C@@H]1S(=O)(=O)c1ccccc1 225631279 OHJJUHGEQXCXDN-QWRGUYRKSA-N 237.280 0.735 30 40 BCEB N#C[C@@]1(CO)CO[C@H]2Cc3ccccc3[C@@H]2N1 306145987 YBQAGVMAJLVLCP-RWMBFGLXSA-N 230.267 0.527 30 40 BCEB CC(C)(C)OC(=O)N1CCO[C@H](C=O)C1 1442830 LWKMTSRRGUVABD-QMMMGPOBSA-N 215.249 0.821 30 40 BCEB in-vitro N#Cc1cc(NCC(=O)O)c([N+](=O)[O-])cc1C#N 4819513 XLCVBUSMYHEGFI-UHFFFAOYSA-N 246.182 0.835 30 40 BCEB N#CCC(=O)N1N=CC[C@@]1(O)C(F)(F)F 5447362 AGFOVAFTJYDQDR-ZCFIWIBFSA-N 221.138 0.369 30 40 BCEB Cc1c(/C=N/N2CCOCC2)cc(C#N)n1C 8084090 BDZWNYKTEJNVMD-NTEUORMPSA-N 232.287 0.871 30 40 BCEB CC#CCCN1C(=O)C(=O)N(CC(C)C)C1=O 97378349 PGOWMFXYHRNKEV-UHFFFAOYSA-N 236.271 0.847 30 40 BCEB C/N=C(\N)NC[C@H](C)Oc1ccccc1OC 225420485 PPOHUEURFYWGOE-VIFPVBQESA-N 237.303 0.997 30 40 BCEB CC/N=C1\S[C@@H](C(=O)NC)CC(=O)N1CC 77510 CNUJBCBQGXWSAX-NNWJWWOGSA-N 243.332 0.462 30 40 BCEB N/C(=N\OC(=O)C(F)(F)F)c1ccncc1 4576873 BYROHOBSBRJADD-UHFFFAOYSA-N 233.149 0.807 30 40 BCEB C=CCOC(=O)[C@H](CS)NC(C)=O 22047219 KSHKPIFVSKLDQI-ZETCQYMHSA-N 203.263 0.150 30 40 BCEB in-vitro CNS(=O)(=O)c1cc(C#N)ccc1C 69977157 MWXXKEVGUSAGAH-UHFFFAOYSA-N 210.258 0.775 30 40 BCEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCNC2 96076956 AWZLBGULKNFWHA-CYBMUJFWSA-N 237.347 0.457 30 40 BCEB O=C1C=C(S(=O)(=O)O)[C@@H]2C=CC=C[C@H]2C1=O 100511318 IDDIXUIEQOQUOS-RNFRBKRXSA-N 240.236 0.268 30 40 BCEB N#C/C(=N/Nc1ccc(F)cc1)C(N)=O 12374497 HURTWFUAWUZARD-ZSOIEALJSA-N 206.180 0.602 30 40 BCEB C=CCO[C@@H]1CS(=O)(=O)C[C@@H]1OCC=C 13307029 KDHWGEZUFBKRRL-AOOOYVTPSA-N 232.301 0.557 30 40 BCEB O=C1CN(/N=C\c2ccco2)C(=S)N1 33324242 JHEPFRZAJCEWOZ-WTKPLQERSA-N 209.230 0.330 30 40 BCEB CN/C(N)=N/CCOc1cccc(OC)c1 252503133 UYZFUEROKWBTBL-UHFFFAOYSA-N 223.276 0.608 30 40 BCEB O=C1C(=CNCCO)Nc2ccccc21 2049286317 ZEDXZIBUCQUJQX-UHFFFAOYSA-N 204.229 0.718 30 40 BCEB C=CCNC(=S)N1CCN(CC)CC1 4216680 NHHJTWJXSQEOQX-UHFFFAOYSA-N 213.350 0.684 30 40 BCEB Cc1cc(=O)[nH]c(/N=C(\N)N2CCCC2)n1 20153864 UUIUFRHEJKSQAM-UHFFFAOYSA-N 221.264 0.120 30 40 BCEB N#CCCN1CCN(C(=O)[C@@H]2CCCO2)CC1 20180927 ZVUXXEZAMPLYGO-NSHDSACASA-N 237.303 0.223 30 40 BCEB C#CCNC(=O)c1ccc(-n2cccn2)nc1 49085425 BCFFTLAUWZWLKO-UHFFFAOYSA-N 226.239 0.630 30 40 BCEB N#CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 100914431 PKYUPUXERJBLBN-RKDXNWHRSA-N 204.229 0.851 30 40 BCEB Cc1cc(C)nc(SC/C(N)=N\O)n1 4844389 BHPRSQLPSAJVSV-UHFFFAOYSA-N 212.278 0.932 30 40 BCEB CO/N=C\[C@@H]1CCN(c2ncccn2)C1=O 5248320 URZAOSVZJDRHTH-AXSHELLZSA-N 220.232 0.462 30 40 BCEB N/C(CN1CCN(c2ccccc2)CC1)=N\O 19436087 TZUXXQXVGHTXSL-UHFFFAOYSA-N 234.303 0.555 30 40 BCEB N=C(N)N/C(N)=N/c1c(F)cccc1F 20286570 ZVASOCGASDVJTH-UHFFFAOYSA-N 213.191 0.394 30 40 BCEB C/C(O)=N/S(=O)(=O)c1ccsc1CO 30822997 YVKFPLFKOGMORN-UHFFFAOYSA-N 235.286 0.906 30 40 BCEB C=CCN(CC=C)C(=O)C1=NNC(=O)CC1 35128256 GCNJCEQYRPNIOR-UHFFFAOYSA-N 221.260 0.453 30 40 BCEB C=CCNC(=O)Nc1nnc(-c2ccn(C)n2)o1 38551322 NKLVOIFITPNBIB-UHFFFAOYSA-N 248.246 0.778 30 40 BCEB CC1(C)NC(C)(C)/C(=N\O)C(=NO)/C1=N/O 102980538 IJZNOLWKANIROC-IODUZNRKSA-N 228.252 0.637 30 40 BCEB C=CCC1(/C(C)=C\C)C(=O)NC(=O)NC1=O 1710363 WPIQHWSPEILYJT-ALCCZGGFSA-N 222.244 0.881 30 40 BCEB COC(=O)CC/C(=N/NC(C)(C)C)C(=O)OC 16322837 YCLNODHCAAIICL-WQLSENKSSA-N 244.291 0.857 30 40 BCEB COC(=O)[C@H](NCc1ccc(C#N)o1)[C@@H](C)O 191962822 GWNUFYUPMZEBAU-GMSGAONNSA-N 238.243 0.163 30 40 BCEB CC(=O)ON=C(C(=O)O)c1csc(N)n1 255991598 OBRMMFBYPFFKFA-UHFFFAOYSA-N 229.217 0.077 30 40 BCEB NCC#CCOc1ccc2c(c1)OCO2 618254171 MMTXFGHKBOHUOX-UHFFFAOYSA-N 205.213 0.756 30 40 BCEB N#Cc1ccnc(N2C[C@@H]3CCC[C@]3(CO)C2)n1 1888834100 JLSJQIKIOLZXNH-GXFFZTMASA-N 244.298 0.947 30 40 BCEB CCOC(=O)c1cc(C#N)c(S)[nH]c1=O 3327259 NXFNPNKDMUFVAI-UHFFFAOYSA-N 224.241 0.712 30 40 BCEB C=C(C)C#C[C@]1(O)C=C(OC)C(OC)=CC1=O 5601299 PXYSBUOEKAZHSR-ZDUSSCGKSA-N 234.251 0.940 30 40 BCEB COc1cc(C#N)ccc1O[C@@H](C)C(N)=O 5629773 NRCMLIDXTVGFMF-ZETCQYMHSA-N 220.228 0.819 30 40 BCEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC(N)=O 9884745 VSQXSQXXFNJTJW-SSDOTTSWSA-N 233.227 0.520 30 40 BCEB C=CCNC(=O)Cc1nc(-c2ccncc2)n[nH]1 28294879 DSDXBVJNNLXCEJ-UHFFFAOYSA-N 243.270 0.711 30 40 BCEB C#CCN/C(=N/CC)NCCCOCC 73482019 ROQUVUVETUODCM-UHFFFAOYSA-N 211.309 0.601 30 40 BCEB CC(C)n1ccc(Cn2cnc(C#N)n2)n1 83683060 QZTAUUKTBIFOQN-UHFFFAOYSA-N 216.248 0.975 30 40 BCEB N#Cc1cc(N2CCOCC2=O)ccc1N 143786284 AIISAHAHTMRLRF-UHFFFAOYSA-N 217.228 0.504 30 40 BCEB CC/N=C(/N)NCCc1ncc(C)s1 195535139 QHWGEOQGNFNUDB-UHFFFAOYSA-N 212.322 0.918 30 40 BCEB COC1=CC(=O)C(Cl)=C(OC)C1=O 1565764 DOUBTHUXZIOSDR-UHFFFAOYSA-N 202.593 0.765 30 40 BCEB O=C1CS/C(=N\N=C\c2cccnc2)N1 2246532 SOYQRXCQGKENGO-VZUCSPMQSA-N 220.257 0.635 30 40 BCEB O=C(O)c1ccccc1C(=O)C[N+](=O)[O-] 3161411 ADEFZUOQYBQDFV-UHFFFAOYSA-N 209.157 0.844 30 40 BCEB N/C(=N\OC(=O)c1ccccc1)c1nonc1N 4181334 CDIVKPRAWFWJKF-UHFFFAOYSA-N 247.214 0.129 30 40 BCEB COc1ccc(/C=N/Nc2nncn2N)cc1 4280589 CATMAEDNDNJAEC-WUXMJOGZSA-N 232.247 0.447 30 40 BCEB COc1cccc(/C=N/n2cncn2)c1O 4737986 DENMHZUOBIGFJT-LFYBBSHMSA-N 218.216 0.875 30 40 BCEB CN(CC#N)c1ncnc(Cl)c1[N+](=O)[O-] 4974802 PGHNTCPZVTXDKD-UHFFFAOYSA-N 227.611 0.998 30 40 BCEB C=CCNC(=O)CNC(=O)c1ccccc1 6430518 WICMTJWVZXEYPJ-UHFFFAOYSA-N 218.256 0.719 30 40 BCEB N#C[C@@H](/N=N/c1ccccc1C(=O)O)C(N)=O 12671360 UNDKEVCLMKXDGZ-RFHJULCJSA-N 232.199 0.846 30 40 BCEB in-vitro N#C[C@H](CN1CCOCC1)[C@H](O)c1ccncc1 58159384 SXLNJIUQASYVJS-CHWSQXEVSA-N 247.298 0.587 30 40 BCEB C=CCNC(=O)C(=O)NCCCCCC 59503420 ZWIMQUPYCLHJHM-UHFFFAOYSA-N 212.293 0.985 30 40 BCEB N#C/C(=N/O)S(=O)(=O)c1ccccn1 100015929 YGMWCSZEJYENBM-YFHOEESVSA-N 211.202 0.167 30 40 BCEB C=CCNC(=O)[C@@H](C)N1C[C@H](C)O[C@H](C)C1 105936715 MHYWOAQZKJWRPZ-OUAUKWLOSA-N 226.320 0.786 30 40 BCEB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C#N)C=O 252515097 HAAGNKYXJUDNJQ-QJPTWQEYSA-N 249.291 0.906 30 40 BCEB N#Cc1ccc([C@@H]2C=C(C(=O)O)NC(=O)N2)cc1 5517579 ILMRHVOUAXJTBC-VIFPVBQESA-N 243.222 0.881 30 40 BCEB O/C(=N\c1nn[nH]n1)c1ncccc1Cl 28262127 BJOZYQHAQSLKLL-UHFFFAOYSA-N 224.611 0.884 30 40 BCEB O=C(NC[C@H]1CO1)c1ccc2c(c1)OCCO2 95097074 MGBLMTFEZJLSRS-VIFPVBQESA-N 235.239 0.586 30 40 BCEB N/C(=N\O)C1CCN(c2cnccn2)CC1 96025146 MPFZLUILBIZZAC-UHFFFAOYSA-N 221.264 0.439 30 40 BCEB C#CCNC(=O)CN(C)Cc1ccsc1 7806361 ZEQDZNROFVSLKG-UHFFFAOYSA-N 222.313 0.929 30 40 BCEB CO[C@@H](C)/C(N)=N/O[C@@H](C)C(=O)NC(C)C 72311176 HHEWPLHRLBGCKQ-YUMQZZPRSA-N 231.296 0.223 30 40 BCEB CCOc1nonc1C(N)=C(C(C)=O)C(C)=O 101725863 GFKZMXTZMRKRRX-UHFFFAOYSA-N 239.231 0.316 30 40 BCEB COS(=O)(=O)c1ccc(NC(C)=O)cc1 2572193 SDRHXMOIGKFLPM-UHFFFAOYSA-N 229.257 0.980 30 40 BCEB O=S(=O)(O)[C@@H](O)C#Cc1ccccc1 3160913 CSQPEWVVPKLFSS-SECBINFHSA-N 212.226 0.244 30 40 BCEB COC1=C(N)C(=O)c2nc(C)ccc2C1=O 4963598 FKAAKWCKLUDXOB-UHFFFAOYSA-N 218.212 0.586 30 40 BCEB CC(=O)OCC#CCCCS(=O)(=O)O 5378696 GAOQBYVYHVPMLI-UHFFFAOYSA-N 220.246 0.221 30 40 BCEB CN1N=C(N)/C(=N/Nc2ccc(F)cc2)C1=O 6056592 DPLBSKBVLNFQGZ-ZSOIEALJSA-N 235.222 0.338 30 40 BCEB Cc1ccc(/C=N/Nc2cn[nH]c(=O)n2)o1 13544042 VKRGPDJCPFGKHB-ONNFQVAWSA-N 219.204 0.512 30 40 BCEB C#CCNC(=O)CNC(=O)NC1CCCCC1 49085385 CXXPLXJLJWAMOT-UHFFFAOYSA-N 237.303 0.368 30 40 BCEB C=CCN1CCO[C@H](Cn2cncn2)C1 69876366 CORSAGXPAFOZBR-JTQLQIEISA-N 208.265 0.165 30 40 BCEB CCN(C)c1ccc(B2OCCO2)cn1 211335663 VSWLTDZHPHBRCY-UHFFFAOYSA-N 206.054 0.280 30 40 BCEB N#Cc1ccc(F)cc1S(N)(=O)=O 238620102 MOIUFSLSWHNEBS-UHFFFAOYSA-N 200.194 0.345 30 40 BCEB C=CCC(S(=O)(=O)CC)S(=O)(=O)CC 1679023 FHAHTBDDCUNZMT-UHFFFAOYSA-N 240.346 0.758 30 40 BCEB COC(=O)c1ccnc(C#N)c1C(=O)OC 2525001 OUAUFLPBPICUDS-UHFFFAOYSA-N 220.184 0.526 30 40 BCEB Cc1c(/C(N)=N/O)nnn1-c1ccc(F)cc1 57352115 UYMXDQRNSHZZLE-UHFFFAOYSA-N 235.222 0.809 30 40 BCEB Cc1ccc(C(=O)n2ncc(C#N)c2N)c(=O)[nH]1 57556620 VYXHVUMDCPPTNT-UHFFFAOYSA-N 243.226 0.022 30 40 BCEB COCCOCCCC/N=C(/N)NC(C)C 72272560 IZKYYRWROFWJPJ-UHFFFAOYSA-N 231.340 0.742 30 40 BCEB CCS(=O)(=O)C1(C#N)CCOCC1 96510059 QAVWPPYOFAXENI-UHFFFAOYSA-N 203.263 0.494 30 40 BCEB COc1ccc(/C=N\S(=O)(=O)O)cc1 104342019 XCSPYCIUMGLABK-TWGQIWQCSA-N 215.230 0.917 30 40 BCEB O=C1CN[C@H](c2cc([N+](=O)[O-])ccc2O)N1O 4809328 BDQSQYOQVPSDRE-VIFPVBQESA-N 239.187 0.120 30 40 BCEB COC(=O)C(C)(C)CNC(=O)c1cc(C#N)c[nH]1 84326135 PEHYNTHAVCCPKN-UHFFFAOYSA-N 249.270 0.815 30 40 BCEB Cn1c(=O)c2ccccc2n(CCC#N)c1=O 85392118 BEQYMUYCZRERMJ-UHFFFAOYSA-N 229.239 0.614 30 40 BCEB COc1ccc(NC(=O)[C@@H](N)C#N)cc1 90547822 MCGZCCGAWKYHSG-VIFPVBQESA-N 205.217 0.485 30 40 BCEB CNC(=N[C@@H]1COc2ccccc21)NC 95947709 WFVQOIJHHHKJCO-SECBINFHSA-N 205.261 0.915 30 40 BCEB CCS(=O)(=O)[C@@]1(C#N)C[C@@H](CO)C[C@@H]1C 96532306 CEIDLFQRDNAGQZ-LPEHRKFASA-N 231.317 0.722 30 40 BCEB CCNc1nnc([C@H](C#N)NC(C)=O)s1 35681782 JIRAYQSIJAQMNB-LURJTMIESA-N 225.277 0.671 30 40 BCEB C#CCNC(=O)CN1C[C@@H](C)C[C@@H](C)C1 40466046 PHNMOGVWAIKIFQ-PHIMTYICSA-N 208.305 0.714 30 40 BCEB C=CCNCc1cnc(N2CCOCC2)nc1 62717763 ZXAHWWXZSFAGPX-UHFFFAOYSA-N 234.303 0.589 30 40 BCEB CCc1c(/C(N)=N\O)nnn1-c1ccccc1 95913260 IGNRHYILKYOKJJ-UHFFFAOYSA-N 231.259 0.924 30 40 BCEB C=CCOC(=O)N[C@@H]1CCCCNC1=O 2599163 SGOCQXUDWPGBPX-MRVPVSSYSA-N 212.249 0.567 30 40 BCEB COC(=O)CCC(=O)CS/C(N)=N/C(C)=O 5831361 ZXCQSBCZEXKGMK-UHFFFAOYSA-N 246.288 0.103 30 40 BCEB COCCN/C(N)=N/CCCOC1CCCC1 72280359 RNZBRLQJNKRHBN-UHFFFAOYSA-N 243.351 0.886 30 40 BCEB C#CCNC(=O)NCc1cccc(C(=O)OC)c1 89406908 LTVSEXLADDPUEO-UHFFFAOYSA-N 246.266 0.906 30 40 BCEB C#CCN(CC#CC)CC(=O)NC[C@@H]1CCCO1 96441519 GQGYXBJCNOKFFF-ZDUSSCGKSA-N 248.326 0.240 30 40 BCEB Cc1cccc(NN=C(C(=O)C#N)C(=O)C#N)c1 1554503631 WYHAXUIHROSNAJ-UHFFFAOYSA-N 240.222 0.948 30 40 BCEB CNS(=O)(=O)c1sccc1/C=N/O 3165441 MADYRDTZJMQSSV-XBXARRHUSA-N 220.275 0.464 30 40 BCEB O=C(O)c1ccccc1/C=N/NC1=NCCN1 3593140 JAWWJOZWSGNBQZ-VGOFMYFVSA-N 232.243 0.268 30 40 BCEB N#CCCN1CCN(c2ncccn2)CC1 19434578 SHWOTUPHPZBMTP-UHFFFAOYSA-N 217.276 0.512 30 40 BCEB Cn1cccc1[C@@H](C#N)N1CCOCC1 34936172 KHQGEVFREDKMRW-LLVKDONJSA-N 205.261 0.922 30 40 BCEB COc1ccc(N2C(=O)[C@H](OC)[C@H]2C=O)cc1 140346191 OAFHUGJUWXSSSC-GHMZBOCLSA-N 235.239 0.624 30 40 BCEB C=CCOc1ccc(NC(=O)C(=O)NC)cc1 408708264 HXESUDYSFSUXEO-UHFFFAOYSA-N 234.255 0.936 30 40 BCEB C=C(C)[C@H]1CN[C@@H](C(=O)O)[C@H]1CC(=O)O 5195168 VLSMHEGGTFMBBZ-LKEWCRSYSA-N 213.233 0.326 30 40 BCEB in-vitro Cc1cc(C#N)nc(N2CCNCC2)n1 32010158 ZDMJIOJIUPTKHT-UHFFFAOYSA-N 203.249 0.066 30 40 BCEB CC/N=C(/NCC)NC[C@H](C1CC1)N(C)C 66245670 AXRVFACNTPITPX-LLVKDONJSA-N 226.368 0.902 30 40 BCEB C=C(Cl)CN(C)C[C@H](O)CN1CCOCC1 83688947 JKIUYHROVXWCSR-NSHDSACASA-N 248.754 0.364 30 40 BCEB C/N=C(\NC)NC[C@@H]1CN2CCCC[C@@H]2CO1 90064810 LKHXPIBXTGKROG-GHMZBOCLSA-N 240.351 0.035 30 40 BCEB COc1cccc(OC)c1C(=O)NC[C@@H]1CO1 95096876 SZKLEKISWJIUGY-MRVPVSSYSA-N 237.255 0.832 30 40 BCEB CC/C(N)=N/S(=O)(=O)c1ccc(N)cc1 5421396 JYBVKYGGAWLNMC-UHFFFAOYSA-N 227.289 0.725 30 40 BCEB CCc1nc2n(c(=O)c1C#N)CCS2 5607363 UXSFBNZRDVHHSK-UHFFFAOYSA-N 207.258 0.783 30 40 BCEB C/C(CC(=O)C(F)(F)F)=N\NC(N)=S 100034500 QIFOKILIASMLAC-QDEBKDIKSA-N 227.211 0.717 30 40 BCEB in-vitro Cc1ccc2[nH]c(=O)c(/C(N)=N\O)cc2c1 22119480 GRTMSUVLTGTLMI-UHFFFAOYSA-N 217.228 0.931 30 40 BCEB C#CCNC(=O)[C@H]1Oc2ccccc2O[C@H]1C 26261822 LWWJSWYUYXFNIJ-CABZTGNLSA-N 231.251 0.964 30 40 BCEB N#Cc1ccc(N2CCC(N)CC2)nc1 36754950 YCJMDLIMUBMVRG-UHFFFAOYSA-N 202.261 0.881 30 40 BCEB in-vitro CC1(C)OB(c2ccc[nH]c2=O)OC1(C)C 206104402 HDXJMVRIBKRHIJ-UHFFFAOYSA-N 221.065 0.674 30 40 BCEB O=C(O)C1=C(Nc2ccccc2)OCC1=O 24762 TWMQSQKWJTXETM-UHFFFAOYSA-N 219.196 0.994 30 40 BCEB in-vitro N#CCOC(=O)c1ccc(-n2cnnn2)cc1 3416667 DXYWHLPUIVXHNH-UHFFFAOYSA-N 229.199 0.343 30 40 BCEB CN(C)C(=S)/N=C/N1CCOCC1 16163081 UURJBDFUMRASNB-VQHVLOKHSA-N 201.295 0.193 30 40 BCEB C[C@H](O)CNS(=O)(=O)c1ccc(C#N)cc1 35119266 DKHKSAKIXCOKGU-QMMMGPOBSA-N 240.284 0.217 30 40 BCEB C[C@@H](CC#N)N(C)CC(=O)NCc1ccccn1 75110253 OFICEKNPGWZWCX-NSHDSACASA-N 246.314 0.932 30 40 BCEB CO[C@H]1C(=O)N(c2cccc(C)c2)[C@H]1C=O 218280168 KIUWKFHYMXXICS-WDEREUQCSA-N 219.240 0.924 30 40 BCEB CCOC(=O)C/[N+]([O-])=C1\C(=O)Nc2ccccc21 4616233 QNISHELQSVMNFP-SDNWHVSQSA-N 248.238 0.501 30 40 BCEB CS(=O)(=O)O/C=C1\C(=O)O[C@H]2CCCC[C@H]12 5431429 QKEYPGZVGLYJOM-MMYZGBSVSA-N 246.284 0.962 30 40 BCEB C=CCN(CC=C)[C@@H]1[C@H](O)CCO[C@H]1OC 5662559 MSCBTJDGSXLOKY-IJLUTSLNSA-N 227.304 0.783 30 40 BCEB CCCN/C(N)=N/Cc1nnc2n1CCCC2 71847245 WJTVHIVREVAJDG-UHFFFAOYSA-N 236.323 0.429 30 40 BCEB CC1(C)CN(CCCC#N)CCN1CCO 225455144 PVCSGGIYNAJFSE-UHFFFAOYSA-N 225.336 0.679 30 40 BCEB C=C(C)CN1CCO[C@H](CC(=O)OC)C1 84670814 ZHZCYGOHAQWKFC-SNVBAGLBSA-N 213.277 0.826 30 40 BCEB CCN(CC#N)S(=O)(=O)CC[C@@H]1CCCO1 84761250 WGXPUYWLVOMECT-JTQLQIEISA-N 246.332 0.731 30 40 BCEB CN(C)c1cccc(C(=O)NC[C@@H]2CO2)c1 95097055 UZCHIDKMIOBYLA-LLVKDONJSA-N 220.272 0.881 30 40 BCEB CC[C@@H](C(=O)N[C@H](C)CC#N)N1CCCC1=O 95404169 UMNXAZGSOHVTJL-ZJUUUORDSA-N 237.303 0.806 30 40 BCEB O=C(/C=N/O)NCCCN1CCCCC1 20160642 RDBYZONUINGZDX-FMIVXFBMSA-N 213.281 0.439 30 40 BCEB C=CCNC(=O)CNC(=O)OC(C)(C)C 34638879 UMRIYZCGYZMVSI-UHFFFAOYSA-N 214.265 0.813 30 40 BCEB CS(=O)(=O)[C@@H](C#N)C(=O)c1ccccc1 88300607 MLBMAYFXFKOSAR-VIFPVBQESA-N 223.253 0.806 30 40 BCEB N#Cc1nccnc1NC[C@@H]1CCOCO1 89884765 NTSFJRISILFIEC-QMMMGPOBSA-N 220.232 0.523 30 40 BCEB CC1=CC[C@]2(C#N)C(=O)N=C(N)[C@]2(C#N)C1 1271163 PLAQVIDOBMOTBN-WDEREUQCSA-N 214.228 0.644 30 40 BCEB COC/N=C(/S)N/N=C/c1ccc(O)cn1 6385260 PLRWTPCVVPOLHK-UUILKARUSA-N 240.288 0.600 30 40 BCEB CCN[C@@]1(C#N)C(=O)Nc2ccccc21 20479720 OKXITINTWLUKLJ-LLVKDONJSA-N 201.229 0.967 30 40 BCEB COc1cc(OC)c(C(=O)NO)cc1OC 26513086 GKQDEBVCTQMTGM-UHFFFAOYSA-N 227.216 0.831 30 40 BCEB in-vitro COC(=O)C[n+]1c(N)sc2ccccc21 34624379 GKFYSTSIEDLYIB-UHFFFAOYSA-O 223.277 0.944 30 40 BCEB CC(C)N(C)C(=O)CN(CC#N)C1CC1 69587154 QCKXJIGABRZORU-UHFFFAOYSA-N 209.293 0.841 30 40 BCEB COCCN(CCC#N)Cc1nccn1C 72690759 LZDCTZNLEUOIMD-UHFFFAOYSA-N 222.292 0.782 30 40 BCEB CN/C(N)=N/C[C@H]1CCCN(C(C)C)C1 95958194 ULBLAUWWDDCUHZ-SNVBAGLBSA-N 212.341 0.641 30 40 BCEB C[C@H](/C(=N/O)c1cccc(N)c1)S(C)(=O)=O 96524488 GJRCZSSNMAJDGX-NNWJWWOGSA-N 242.300 0.880 30 40 BCEB O=C(/C(=N/O)c1c[n+]([O-])on1)c1ccccc1 104375437 YPUSGNPKSIAPMX-PKNBQFBNSA-N 233.183 0.369 30 40 BCEB CC(=O)/N=C1\C(=O)C=Cc2nsnc21 1252851 WPBPPAVZNCWIOV-CMDGGOBGSA-N 207.214 0.470 30 40 BCEB C=C(C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O 1570742 ADESRODTHOCWKB-MRVPVSSYSA-N 223.232 0.098 30 40 BCEB C=CCNC(=O)C(=O)NCc1ccc(OC)cc1 4714286 LJQQRKILVPPERH-UHFFFAOYSA-N 248.282 0.614 30 40 BCEB Cc1nnc(N2CCC[C@@H](O)C2)c(C#N)c1C 24052836 RZQDTTUANGZWCF-SNVBAGLBSA-N 232.287 0.926 30 40 BCEB C=C(C)CN(CC)C(=O)Cn1cnc(C#N)n1 58226144 KVUMYOVPZDAVDB-UHFFFAOYSA-N 233.275 0.574 30 40 BCEB CCOc1cc(/C=N\NC(=N)N)ccc1O 95952331 HEIPQBIBMIFYSM-MLPAPPSSSA-N 222.248 0.608 30 40 BCEB COC(=O)/N=C\CC[C@@H](O)NC(=O)OC 104215282 BSRKTWQRGGUYTG-QFBUEOOFSA-N 218.209 0.278 30 40 BCEB CC(=O)C(=CN=S(C)(C)=O)C(C)=O 196081842 YFANSEBDLSNMDV-UHFFFAOYSA-N 203.263 0.776 30 40 BCEB CO[C@H]1C(=O)N(c2ccccc2)[C@H]1C=O 218279911 KCVWZXCIDCVTFD-VHSXEESVSA-N 205.213 0.616 30 40 BCEB C/C(Cl)=C(\O)N=C(CCC(N)=O)C(=O)O 1560408672 OLCMXLAXJGDGRZ-ZQEGCMCUSA-N 234.639 0.763 30 40 BCEB Cc1cc[n+](OC(=O)N2CCOCC2)cc1 3153024 UCWKVVCZMRHNTO-UHFFFAOYSA-N 223.252 0.163 30 40 BCEB CC#CCNC(=O)N[C@H](CO)Cc1ccccc1 96497044 NWGUCIZPDJDTNP-ZDUSSCGKSA-N 246.310 0.913 30 40 BCEB C#CCn1nc2ccc(C(=O)O)cc2n1 107838394 NAQHXZQLPIRZHM-UHFFFAOYSA-N 201.185 0.763 30 40 BCEB O=C[C@@]1(CCc2ccccc2)NC(=O)NC1=O 1690522 KSRNDLKFDMNJSF-GFCCVEGCSA-N 232.239 0.396 30 40 BCEB NC(=S)N/N=C/c1nc2ccccc2[nH]1 8627907 OJGOUJDLSWGJDB-VZUCSPMQSA-N 219.273 0.730 30 40 BCEB N#Cc1ccc(N2C[C@@H](O)C[C@H]2C(=O)O)cc1 19867246 JTUMMXIPTKTCHV-QWRGUYRKSA-N 232.239 0.582 30 40 BCEB Cc1nc(Cn2cnc(C#N)n2)cs1 21914317 ZDPOVPIGVKDJBB-UHFFFAOYSA-N 205.246 0.963 30 40 BCEB C#CCNC(=O)c1ccc(-n2cnnn2)cc1 26259150 SEJVCIBSTNKVPV-UHFFFAOYSA-N 227.227 0.025 30 40 BCEB CC(C)Cn1ncnc1Cn1cnc(C#N)n1 88622413 DHHTWFPLLMFTFY-UHFFFAOYSA-N 231.263 0.446 30 40 BCEB CC(=O)C(/N=N/c1nnc(C(=O)O)[nH]1)=C(/C)O 108422547 XENLTEPIASIPBY-RHMTYFIUSA-N 239.191 0.965 30 40 BCEB CC1(C)OB(c2cc(N)ccn2)OC1(C)C 169858435 IRDXJZZNGMELES-UHFFFAOYSA-N 220.081 0.963 30 40 BCEB CN(C)c1ncccc1C/N=C(/N)NC1CC1 195529780 DHIGGSIDRGXLJU-UHFFFAOYSA-N 233.319 0.714 30 40 BCEB CO[C@H]1C(=O)N(c2cccc(C)c2)[C@@H]1C=O 218280044 KIUWKFHYMXXICS-GHMZBOCLSA-N 219.240 0.924 30 40 BCEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(C)=O)CCO2 2055745809 CNZWMINGBRSPBX-UTUOFQBUSA-N 225.288 0.967 30 40 BCEB Oc1ccc(/C=N/n2cnnc2)cc1O 32460 VOSPNINXHCOBPY-UUILKARUSA-N 204.189 0.572 30 40 BCEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2OC=C[C@@H]21 480712 IKCXPIPSYGHNJP-JGVFFNPUSA-N 212.168 0.117 30 40 BCEB CN1C(=O)N[C@](C=O)(CCc2ccccc2)C1=O 2044119 FBRPRHDVWNJYSV-ZDUSSCGKSA-N 246.266 0.739 30 40 BCEB C=CCN(CC=C)c1nc2[nH]ncc2c(=O)[nH]1 40165646 WVJZNMQPXKBUDM-UHFFFAOYSA-N 231.259 0.825 30 40 BCEB CC(C)N(C)S(=O)(=O)NC[C@H](C)C#N 54157813 HEAMHJRLQCEWFG-MRVPVSSYSA-N 219.310 0.321 30 40 BCEB C#CCNC(=O)CN1CCc2sccc2C1 58513014 ACPKDTCILKRYPX-UHFFFAOYSA-N 234.324 0.856 30 40 BCEB C=CCNC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 83259258 RNFLOGZMOGZOCD-MRVPVSSYSA-N 244.291 0.740 30 40 BCEB COC[C@]1(C#N)C[C@H](S(C)(=O)=O)C[C@H]1C 242592269 OPFFJQBPFCOPLX-OPRDCNLKSA-N 231.317 0.986 30 40 BCEB O=C(C[n+]1ccc(/C=N\O)cc1)N1CCCCC1 1804423 ZBPKQXUCWINKHF-UHFFFAOYSA-O 248.306 0.795 30 40 BCEB C[C@@H]1CC(=O)N=C(SC[C@H]2CO2)N1 6794865 JQYMBOIPYQTEBR-PHDIDXHHSA-N 200.263 0.383 30 40 BCEB CCC(O)(CC)CCOS(C)(=O)=O 21299311 UTRJRIIRRBWEMQ-UHFFFAOYSA-N 210.295 0.904 30 40 BCEB C#CCN1C(=O)C2(OCCO2)c2ccccc21 77163 ITHRMVSNVPHPCR-UHFFFAOYSA-N 229.235 0.866 30 40 BCEB CC1(C)[C@@]2(C#N)C(N)=NC3(OCCO3)[C@@]12C#N 3173483 KFZOAGASAIYUTQ-ZJUUUORDSA-N 232.243 0.118 30 40 BCEB CN1C(=O)/C(=N\O)[C@@H](O)c2ccccc21 5675079 BLJJKHRPLXTOJO-ANHFWZFOSA-N 206.201 0.527 30 40 BCEB COc1ccc(/C=N/c2nn[nH]n2)cc1 6372929 GZYMXGNICQTKEV-UXBLZVDNSA-N 203.205 0.959 30 40 BCEB CCOC(=O)[C@H](C#N)[n+]1ccc(C)cc1 6403430 DOYJPBDLNDQOBL-JTQLQIEISA-N 205.237 0.910 30 40 BCEB C/C(=N\N=C(N)N)c1cnc2ccccc2n1 16136763 IPIOWYWRGKIEQN-FRKPEAEDSA-N 228.259 0.627 30 40 BCEB N#CCn1nnn(-c2cccs2)c1=O 29974215 MTBCMETUSNOINC-UHFFFAOYSA-N 207.218 0.014 30 40 BCEB COc1ccc(N/N=C2/C(=N)N(C)N=C2N)cc1 96319570 QIPQHDRFOKPQDM-PSCQUPJWSA-N 246.274 0.658 30 40 BCEB Cn1cc(CCCn2cnc(C#N)c2C#N)cn1 126391032 VQYFRETVHOYPNE-UHFFFAOYSA-N 240.270 0.993 30 40 BCEB C[C@@H](C(=O)N1CC(C#N)C1)n1cccn1 245180729 ZIAXJKATOUWCCD-QMMMGPOBSA-N 204.233 0.426 30 40 BCEB CCC1(CC)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 15880095 FBTAXAUKVNXAEV-OCAPTIKFSA-N 219.244 0.729 30 40 BCEB in-vitro CN(C)N1C(=O)/C(=N/O)SC1=S 17142845 WQSFRKGOQGTGPU-UTCJRWHESA-N 205.264 0.111 30 40 BCEB CCSc1nc(N)c(C(N)=O)cc1C#N 31719773 BLVHRVNVOCOSMH-UHFFFAOYSA-N 222.273 0.746 30 40 BCEB N#Cc1ccccc1OCCN1CCNCC1 71309103 KXKUMYVAUIKHME-UHFFFAOYSA-N 231.299 0.842 30 40 BCEB NNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1 12618 FSWGOICFRWDKMZ-UHFFFAOYSA-N 249.226 0.193 30 40 BCEB O=c1nc(N/N=C/c2ccccc2O)cc[nH]1 1894559 PJHOJQOXFURGQO-NTUHNPAUSA-N 230.227 0.922 30 40 BCEB COc1ccc(NC(=O)C/C(N)=N/O)cc1 12420920 RYCREXDIOBQPIH-UHFFFAOYSA-N 223.232 0.770 30 40 BCEB Cn1ncc2c(=O)n(CCC#N)cnc21 26171026 YOSRFTVKPPZGMN-UHFFFAOYSA-N 203.205 0.044 30 40 BCEB CCOC(=O)[C@@H]1C(=O)N(O)c2cnccc21 100404338 GFSDETNVNNQEAA-QMMMGPOBSA-N 222.200 0.464 30 40 BCEB CN(C)c1ccc(/C=N/n2cnnc2)o1 209615706 BUUUIBNQVZTYGA-LFYBBSHMSA-N 205.221 0.819 30 40 BCEB N#CCN1C(=O)C(=O)c2ccccc2C1=O 217909669 PBUYVFZLPYAXNB-UHFFFAOYSA-N 214.180 0.375 30 40 BCEB NCCCCNC(=O)c1ccc(/C=N/O)nc1 2211803 YQTHLMITLQODPU-OVCLIPMQSA-N 236.275 0.358 30 40 BCEB N#CCOC(=O)c1ccccc1NCCO 28606594 HWZOJCYZILAWHK-UHFFFAOYSA-N 220.228 0.771 30 40 BCEB C#CCNC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1 34919146 GWXRDMPIIBKHDC-NSHDSACASA-N 248.326 0.917 30 40 BCEB C=C(C)Cn1cnc2c(cnn2C)c1=O 78316917 NVIUGJNWROFIAB-UHFFFAOYSA-N 204.233 0.706 30 40 BCEB COC[C@@H]1C[C@@H](C)[C@](C#N)(S(C)(=O)=O)C1 96532310 FMJLWSNQWCFOEL-BBBLOLIVSA-N 231.317 0.986 30 40 BCEB COC(=O)/C(=C/N)C(=O)c1ccncc1 100911682 YSBVMZZJUNOUKO-SOFGYWHQSA-N 206.201 0.280 30 40 BCEB C[C@@H]1[C@]2(C#N)C(=N)O[C@@]1(C)OCC2(C#N)C#N 6008135 GTASZLFMJPVFAW-JVUFJMBOSA-N 230.227 0.920 30 40 BCEB CCCc1cc(/C(O)=N/S(C)(=O)=O)[nH]n1 42280078 WLJVAYNIXGQACW-UHFFFAOYSA-N 231.277 0.626 30 40 BCEB CCOC1CC(CCN=C(NC)NC)C1 189695546 PFEGDDRBMATDHA-UHFFFAOYSA-N 213.325 0.986 30 40 BCEB CS(=O)(=O)N1CCN(CCCCC#N)CC1 61559603 FBZRULLFSCSXHG-UHFFFAOYSA-N 245.348 0.257 30 40 BCEB CN1CCO[C@H](CNCc2cccc(C#N)c2)C1 65614880 KIYJZDYOWAWQCJ-CQSZACIVSA-N 245.326 0.978 30 40 BCEB C#CCNC(=O)c1nn(CC)cc1Cl 95096763 DTFORRZPBMPCIR-UHFFFAOYSA-N 211.652 0.919 30 40 BCEB N#C[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C(N)=O 103313789 DIWQJGYPKDRQLX-FOGDFJRCSA-N 211.224 0.919 30 40 BCEB CC(=O)C1=C(O)C(=O)N[C@@H]1c1ccc(O)cc1 4453240 NJYFIYSMJVTFEL-SNVBAGLBSA-N 233.223 0.964 30 40 BCEB C=CCNC(=O)CN1C(=O)COc2ccccc21 4970548 YDCLODVTPRBXQV-UHFFFAOYSA-N 246.266 0.714 30 40 BCEB CC(C)CN1C(=N)/C(=N\O)C(=O)N(C)C1=O 8324312 VHAZWDUYDDCJRA-WWRLFUAMSA-N 226.236 0.344 30 40 BCEB CS(=O)(=O)O[C@H]1C[C@@H]2C=C[C@H]3CC(=O)[C@H]1[C@@H]32 45070820 OSQASHAYZUHYMJ-AGHCMANISA-N 242.296 0.742 30 40 BCEB O=C[C@@H]1CC(=O)N(Cc2ccncc2)C1 95098431 NRAPXKLXYFDNNW-SNVBAGLBSA-N 204.229 0.629 30 40 BCEB CNC(=O)[C@@H](C#N)c1nc2ccccc2n1C 95455116 WDHANALEOSANOA-QMMMGPOBSA-N 228.255 0.926 30 40 BCEB O=C(/C=N/O)Nc1ccc2c(c1)OCCO2 3886473 RYGNABOONRGSDG-IZZDOVSWSA-N 222.200 0.856 30 40 BCEB in-vitro N#C[C@]12C(N)=NC(=O)[C@]1(C#N)[C@@H]1C=C[C@H]2C1 4689518 BIRPYSRSUMTTBO-SSDHTEECSA-N 212.212 0.110 30 40 BCEB NC(=S)N/N=C(\C(=O)O)c1ccccc1 11991069 VSHYBJSEEHYYNF-XFFZJAGNSA-N 223.257 0.309 30 40 BCEB N#Cc1ccc(NC(=O)Cn2cncn2)cc1 19847070 LQMUVFWWOBZDLN-UHFFFAOYSA-N 227.227 0.788 30 40 BCEB O=C1NC(=O)N(/N=C/c2ccccc2)C1=O 22050813 QMHLKOIIYHZAID-IZZDOVSWSA-N 217.184 0.099 30 40 BCEB in-vitro C[C@H](O)CNCCNCC#Cc1ccccc1 22075929 KNOOBVTYKNXGFS-ZDUSSCGKSA-N 232.327 0.598 30 40 BCEB COC(=O)CCNc1ccc(C#N)cn1 36396693 LMKSXNYOEXMNNZ-UHFFFAOYSA-N 205.217 0.928 30 40 BCEB C#CCNC(=O)c1ccc(N2CCOCC2)cc1 49492584 DLYKBTJQWGTFAC-UHFFFAOYSA-N 244.294 0.886 30 40 BCEB N#Cc1cnn2c(=O)c3c([nH]c12)CCCC3 100224517 XTTNXYOVGZYVFK-UHFFFAOYSA-N 214.228 0.773 30 40 BCEB CCCCNC1=C(C(=O)OCC)C(=O)CO1 1622425 WBHCTAQTSYOENR-UHFFFAOYSA-N 227.260 0.750 30 40 BCEB C=C(C)C1(CC(C)C)C(=O)NC(=O)NC1=O 1710374 MTNRLILTBTZHQJ-UHFFFAOYSA-N 224.260 0.961 30 40 BCEB CS(=O)(=O)NCc1ccc(C#N)cc1 48445237 QUSCAFFHPPSNLS-UHFFFAOYSA-N 210.258 0.607 30 40 BCEB C#CCN(CC#C)C(=O)Cn1cc(C)cn1 72304671 NWCNBEUXYBHEGF-UHFFFAOYSA-N 215.256 0.287 30 40 BCEB N#C[C@H]1COCCN1C(=O)[C@H]1CCCOC1 78997549 XKQLRSQQDJXTFO-UWVGGRQHSA-N 224.260 0.164 30 40 BCEB N#CC1(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])CCCC1 84137260 DFJNLCVUFWFMHS-YUMQZZPRSA-N 223.232 0.604 30 40 BCEB O=C(NC[C@@H]1CO1)c1ccc2c(c1)OCO2 95097059 SXBVUBCWDDUKAB-MRVPVSSYSA-N 221.212 0.544 30 40 BCEB CC#CCN1C(=O)N[C@@](C)(c2ccccn2)C1=O 95961145 VSQFCRAKIBJFEW-ZDUSSCGKSA-N 243.266 0.872 30 40 BCEB Nc1ncnc2c1/C(=C1/C=CC=CC1=O)NN2 216475087 XLBIZMJBRISXFK-RMKNXTFCSA-N 227.227 0.395 30 40 BCEB COCCn1nc(C2CC2)c(C#N)c1N 225837678 RIBPNCAVAUGFFT-UHFFFAOYSA-N 206.249 0.861 30 40 BCEB N#Cc1nccnc1N[C@@H]1C=C[C@H](CO)C1 95406848 XEBCPKGUYMXHSU-DTWKUNHWSA-N 216.244 0.697 30 40 BCEB CCOC(=O)[C@]1(C#N)C[C@@H]1S(=O)(=O)CC 217964275 DSBURDYJNOOVTB-CBAPKCEASA-N 231.273 0.266 30 40 BCEB CCCOC1=C(C(C)=O)C=N[S@](C)(=O)=C1 218808106 WSWPMTPKVFHDAA-OAHLLOKOSA-N 229.301 0.972 30 40 BCEB Oc1nncc(N/N=C/c2ccncc2)n1 3946760 UYFSOLISTFHHPR-VZUCSPMQSA-N 216.204 0.418 30 40 BCEB N#Cc1cccc([C@@H]2CNC[C@H]2C(=O)O)c1 4241683 VJUVSFBFNRDUCR-WDEREUQCSA-N 216.240 0.946 30 40 BCEB CCN(CC)/C(=N\OC(C)=O)c1nonc1N 4852043 DECOEXAYCZHMSA-LCYFTJDESA-N 241.251 0.218 30 40 BCEB COc1ccc([C@@]2(C=O)CN(C)CN2)cc1 19326372 PWVNKDRIXJYUGQ-LBPRGKRZSA-N 220.272 0.582 30 40 BCEB CSC[C@H](C)C(=O)N1CCOC[C@H]1C#N 98016462 OTPJXEGSYGOOTR-DTWKUNHWSA-N 228.317 0.736 30 40 BCEB CCN(C[C@H](C)C#N)S(=O)(=O)C[C@@H](C)OC 192910814 UBEMZGMCTUQBEK-NXEZZACHSA-N 248.348 0.833 30 40 BCEB C#Cc1cc(N2CCOCC2=O)ccc1N 199778125 RTUCFRHHSBTHQZ-UHFFFAOYSA-N 216.240 0.613 30 40 BCEB C/N=C1\S/C(=C/C(=O)OC)C(=O)N1C 4682456 ZJUOVSFOFMVQCE-PXJZJIAOSA-N 214.246 0.234 30 40 BCEB N#C[C@@H]1[C@H](c2ccccc2)[C@]1(C#N)C(N)=O 4776703 DIWQJGYPKDRQLX-JFGNBEQYSA-N 211.224 0.919 30 40 BCEB C#CCNC(=O)c1cccc(C(N)=O)c1 23082051 CTGSABFDVMJJFM-UHFFFAOYSA-N 202.213 0.149 30 40 BCEB N/C(=N\O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 67245036 OEHDFZWAFSZRPC-ZETCQYMHSA-N 237.234 0.925 30 40 BCEB COCCOC[C@@H](C)NC(=O)C1(C#N)CCC1 72296747 MKDNMIJDCWCZJA-SNVBAGLBSA-N 240.303 0.848 30 40 BCEB COCCOC[C@@H]1CCN(CCC#N)C1 96441641 DJTHMXUAOOPZOR-LLVKDONJSA-N 212.293 0.885 30 40 BCEB C#CCOC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 104157077 QCSSUIBWACADBM-JBDRJPRFSA-N 224.212 0.041 30 40 BCEB N=C(N)N/N=C1/C=Cc2ccccc2/C1=N/O 225622053 GMQVTJQOXVRGRG-KKNNLYGJSA-N 229.243 0.731 30 40 BCEB N#CCS(=O)(=O)c1ccc2c(c1)OCCO2 5175346 MKLQRUHBXYASQJ-UHFFFAOYSA-N 239.252 0.755 30 40 BCEB CCC/N=C1\NC(=O)[C@@H](CC(=O)NC)S1 12786677 SWZTVTQYXFMIQS-ZCFIWIBFSA-N 229.305 0.120 30 40 BCEB CC1=NNC(=O)/C1=N/Nc1ccccc1C(=O)O 13407967 AITRWULZGXVGDM-UHFFFAOYSA-N 246.226 0.658 30 40 BCEB CN1C(=O)[C@H](C=O)C(=O)c2ccccc21 38167388 VRNAULAJSXAUEP-MRVPVSSYSA-N 203.197 0.661 30 40 BCEB C=CCN/C(=N/C)NCc1noc(C)n1 83152843 RALRMYJUFBUXFI-UHFFFAOYSA-N 209.253 0.229 30 40 BCEB COc1n[nH]c(/N=C(\O)c2cc(C#N)c[nH]2)n1 97233717 DKKXVGKODQYKFH-UHFFFAOYSA-N 232.203 0.649 30 40 BCEB CCNc1nc(C#N)nc(N2CCOCC2)n1 33668 SCBMRBDKLIHWNJ-UHFFFAOYSA-N 234.263 0.012 30 40 BCEB COc1nc2c(C)cccn2c(=O)c1/C=N/O 54020 JSYXVHOMJGVIDT-WUXMJOGZSA-N 233.227 0.820 30 40 BCEB O=S(=O)(OC[C@H]1CO1)c1ccccc1 1728507 PGIGXJYEXSOUNZ-MRVPVSSYSA-N 214.242 0.791 30 40 BCEB N/C(=N\O)N/N=C/c1ccc2c(c1)OCCO2 6513327 CUNOUNFOQIMLHR-WUXMJOGZSA-N 236.231 0.085 30 40 BCEB CC(C)(C)OC(=O)C[C@@H](O)C[C@H](O)CC#N 44136126 NQTYMGFSEOSJKM-BDAKNGLRSA-N 229.276 0.744 30 40 BCEB in-vitro SCCN1CCNCCSCC1 68606272 ZOCHUVYSRZOLME-UHFFFAOYSA-N 206.380 0.555 30 40 BCEB CNS(=O)(=O)c1cccc(F)c1C#N 69938484 KRFWFECCKMVWCQ-UHFFFAOYSA-N 214.221 0.605 30 40 BCEB CC[C@H](CC#N)NC(=O)[C@H]1CN(C)CCO1 97140579 JDPIKBJMFWFWQY-NXEZZACHSA-N 225.292 0.125 30 40 BCEB CN1CCN([C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1 100971158 WLTYDLCRBUYWEQ-UEOLKJKZSA-N 223.320 0.863 30 40 BCEB C=CCN(C=O)[C@@]1(C)CCS(=O)(=O)C1 217408567 HJXARNANDRBRNC-VIFPVBQESA-N 217.290 0.208 30 40 BCEB CS(=O)(=O)N/N=C\[C@H]1C=CC=CC1 5081647 AIYQQDSVGJKOIH-FZGDARCMSA-N 200.263 0.654 30 40 BCEB CC#CCN1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O 84670768 UJCRYTCGSXHCGP-CYBMUJFWSA-N 249.314 0.414 30 40 BCEB CN(C)C(=O)[C@@H]1CCCCN1C[C@H]1CO1 109690145 XNLZACRAAZUECN-UWVGGRQHSA-N 212.293 0.328 30 40 BCEB C=C(Br)CNS(C)(=O)=O 1673791 DJALIWHBNKIYSN-UHFFFAOYSA-N 214.084 0.444 30 40 BCEB COc1cc(/C=N/Nc2nncn2N)ccc1O 5357591 FGPLATJLEYOPOT-LFYBBSHMSA-N 248.246 0.152 30 40 BCEB C#CCNS(=O)(=O)c1ccc(C(=O)O)cc1 12504803 JLYMDTVAWSENHL-UHFFFAOYSA-N 239.252 0.296 30 40 BCEB CC(=O)Oc1cccc(/C=N/NC(N)=S)c1 38821486 JBEXINASVUITKX-WUXMJOGZSA-N 237.284 0.779 30 40 BCEB C#CCN(C)CC(=O)Nc1cc(C)on1 53814652 WFKORBDMCGVMGK-UHFFFAOYSA-N 207.233 0.487 30 40 BCEB C#CCNC(=O)NC[C@H]1CCCN(C)C1 75607267 FJOZQNIHYPVOOO-SNVBAGLBSA-N 209.293 0.261 30 40 BCEB C[C@H](C#N)N1CCC[C@@H](N2CCCC2=O)C1 195559613 ICMJSOGCNRUIFZ-GHMZBOCLSA-N 221.304 0.985 30 40 BCEB Cn1ncc2c(SCC#N)ncnc21 11675794 ROGIYVJRFUNCEO-UHFFFAOYSA-N 205.246 0.979 30 40 BCEB N#Cc1ncn(CC(=O)N2CCCCC2)n1 14143147 CLMUSNYVQIUHBX-UHFFFAOYSA-N 219.248 0.162 30 40 BCEB CCOc1ccc(/C=N\N=C(N)N)cc1 31458996 FSNJPHBYRCJNGM-QPEQYQDCSA-N 206.249 0.693 30 40 BCEB C#CCNC(=O)c1cccnc1N1CCOCC1 41980165 VFWLIHJLICFZHN-UHFFFAOYSA-N 245.282 0.281 30 40 BCEB C#CCNC(=O)c1ccc(Cn2cncn2)cc1 44894022 OSSGQUFROPYVNJ-UHFFFAOYSA-N 240.266 0.689 30 40 BCEB NC(N)=NCCc1ccc(-n2cccn2)cc1 72280340 MJRPMBVIMLZAQW-UHFFFAOYSA-N 229.287 0.688 30 40 BCEB C#CCN(CC#CC)Cc1nnc(C)o1 78947662 OCYWYDYUNKSHDQ-UHFFFAOYSA-N 203.245 0.837 30 40 BCEB C=CCn1c(SCCCOC)n[nH]c1=O 89410373 UTNYPSBCLBUCNM-UHFFFAOYSA-N 229.305 0.886 30 40 BCEB CCS(=O)(=O)[C@H]1CC[C@](C#N)(CO)C1 217944205 XRBCCDPJXZQIMW-IUCAKERBSA-N 217.290 0.476 30 40 BCEB c1cn([C@H]2CCCN(C[C@@H]3CO3)C2)cn1 96510520 RATGRHCNHVZZBP-WDEREUQCSA-N 207.277 0.919 30 40 BCEB O=CCc1ncc(Br)cn1 217828312 VJBZRHDPZOWFIR-UHFFFAOYSA-N 201.023 0.981 30 40 BCEB N#Cc1cccc(F)c1S(N)(=O)=O 238605666 PMIJIWBSSLOJBD-UHFFFAOYSA-N 200.194 0.345 30 40 BCEB COc1ccc(OC)c(/C(C)=N/NC(=N)N)c1 5504480 FNMVLQRBAQTRQP-VGOFMYFVSA-N 236.275 0.911 30 40 BCEB CS(=O)(=O)OC[C@@H]1CCSC1=O 6425056 TUEPWCZBSOCZLQ-YFKPBYRVSA-N 210.276 0.242 30 40 BCEB Cc1cc(O)c(C(=O)/C=C\N(C)C)c(=O)o1 12339394 MWWHOYAVFMXZAC-PLNGDYQASA-N 223.228 0.912 30 40 BCEB NC(N)=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 18192651 IWJYFEZGFUWRAF-UHFFFAOYSA-N 225.164 0.408 30 40 BCEB CS(=O)(=O)O[C@@H]1CC[C@H]2CC[C@]1(C(=O)O)C2 5080670 UNYVDBIVNAVQOX-XKSSXDPKSA-N 248.300 0.996 30 40 BCEB NC(N)=NNSc1ccccc1[N+](=O)[O-] 6343816 JHGCBYZAVNFAMJ-UHFFFAOYSA-N 227.249 0.380 30 40 BCEB C[C@@H]1CN(CCC#N)CCN1Cc1nccn1C 69452842 ADHUIERQTUDDGR-GFCCVEGCSA-N 247.346 0.840 30 40 BCEB CS(=O)(=O)C1(/C(N)=N/O)CCCC1 96524309 RAKNPSFMAPAGOY-UHFFFAOYSA-N 206.267 0.090 30 40 BCEB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C#N)C=O 218007615 HAAGNKYXJUDNJQ-TUAOUCFPSA-N 249.291 0.906 30 40 BCEB CCOC(CC#CC(=O)N(C)C)OCC 1589074 IFXFEXSKXAZZDC-UHFFFAOYSA-N 213.277 0.867 30 40 BCEB C=CCn1c(C)nnc1SCC(=O)O 4294298 JFZZJMHRPVJQPH-UHFFFAOYSA-N 213.262 0.949 30 40 BCEB CCNC1=CC(=O)c2ncccc2C1=O 5385803 VWEKWMGFJIZVNQ-UHFFFAOYSA-N 202.213 0.954 30 40 BCEB COc1cc(C#N)ccc1O[C@H](C)C(N)=O 5629774 NRCMLIDXTVGFMF-SSDOTTSWSA-N 220.228 0.819 30 40 BCEB COCCn1c(C)cc(C)c(C#N)c1=O 12388970 YYZNFQFKQSIYTO-UHFFFAOYSA-N 206.245 0.983 30 40 BCEB in-vitro COC(=O)/C(=N/O)c1csc(N)n1 13479943 PLRLPASADYABSQ-RUDMXATFSA-N 201.207 0.077 30 40 BCEB O=C1C[C@@H](C(=O)O)C2=C(CCCC2=O)N1 15423863 JXBWMDMLPCPTCF-RXMQYKEDSA-N 209.201 0.214 30 40 BCEB Cc1ccc2cc(/C(N)=N\O)c(=O)[nH]c2c1 22119472 LHGDTBWUAXTWBP-UHFFFAOYSA-N 217.228 0.931 30 40 BCEB O=C1C=CC=C/C1=C1/C[C@@H](C(=O)O)ON1 36092153 WVIQUIQDZJMQBR-UCUJLANTSA-N 207.185 0.314 30 40 BCEB in-vitro C[C@H]1C(C#N)(C#N)[C@@]2(C#N)CO[C@@]1(C)OC2=N 101040224 ODRWBZAABDXWPM-HDBBIHSSSA-N 230.227 0.920 30 40 BCEB CC(C)N1CC[C@@H](COS(C)(=O)=O)C1 39320980 HWNRZIFZPQQCCU-SECBINFHSA-N 221.322 0.693 30 40 BCEB CS(=O)(=O)c1ccc(C=O)cc1C#N 71789005 UQKVJFMEGXYHTR-UHFFFAOYSA-N 209.226 0.774 30 40 BCEB CNNCc1ccc(/C=N\NC(N)=S)cc1 104184636 CHLJOHBSHUZLTG-AUWJEWJLSA-N 237.332 0.078 30 40 BCEB CN(C)/C(N)=N/CCCNc1ccccn1 170905257 AVDQNBJSIBRHKN-UHFFFAOYSA-N 221.308 0.760 30 40 BCEB C#C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O 206988631 VYMZWRJFUIFDAW-RKDXNWHRSA-N 211.261 0.847 30 40 BCEB CC(C)=CCC/N=C(\N)N1CCOCC1 225620570 QMIXRXPZRYSBDU-UHFFFAOYSA-N 211.309 0.990 30 40 BCEB COc1cc(N2CCOCC2=O)ccc1C#N 228952915 GXKNGCVTSHEVQV-UHFFFAOYSA-N 232.239 0.930 30 40 BCEB O=C([C@@H]1CCCN1C[C@H]1CO1)N1CCCCC1 252486774 NCYMFWSTTPFFTI-RYUDHWBXSA-N 238.331 0.862 30 40 BCEB C#CCNc1nc2nonc2nc1NCC#C 3158774 CXGWNBNXDDNEDH-UHFFFAOYSA-N 228.215 0.103 30 40 BCEB Cn1c(C/C(N)=N/O)nc2ccccc21 3888359 TWKGFTUFKKKXCJ-UHFFFAOYSA-N 204.233 0.862 30 40 BCEB O=c1[nH]ncn1/N=C/c1cccc2c1OCO2 5511972 UIFNHGPLATXYKC-UUILKARUSA-N 232.199 0.182 30 40 BCEB CNC(=O)CSc1nc(C)nc(C)c1C#N 29673413 XKLCKDNZQYBPFG-UHFFFAOYSA-N 236.300 0.803 30 40 BCEB C#CCN1CCN(c2cc(C#N)ccn2)CC1 51877444 HNLHNLIXQIIJJY-UHFFFAOYSA-N 226.283 0.708 30 40 BCEB N#Cc1cnc(NC(CO)CO)c(Cl)c1 96427248 QWUTZFNTYNHYQP-UHFFFAOYSA-N 227.651 0.372 30 40 BCEB C#CCN[C@H](CS(C)(=O)=O)c1ccccc1 96492378 GYMKWJSYYVWGRY-GFCCVEGCSA-N 237.324 0.995 30 40 BCEB N#CC1CN(C(=O)c2cncc(F)c2)C1 253472147 JUPCMTDNSOSTBH-UHFFFAOYSA-N 205.192 0.816 30 40 BCEB N#C[C@@H](C(N)=O)[C@@H]1OC(=O)C(Cl)=C1Cl 3169096 USDKWYVXJMNBFY-MVHIGOERSA-N 235.026 0.226 30 40 BCEB N#Cc1ccccc1NC(=O)CN1CCOCC1 19846666 TWYBWIAHNGOYRH-UHFFFAOYSA-N 245.282 0.829 30 40 BCEB C#Cc1cccc(NC(=O)NCC(=O)NCC)c1 65611615 ZETJIUDQWYFJQN-UHFFFAOYSA-N 245.282 0.926 30 40 BCEB C#CC(=O)NCc1ccc(OC)c(OC)c1 82266408 ODXTWHPVIXZHFD-UHFFFAOYSA-N 219.240 0.953 30 40 BCEB N#C[C@@]1(N2CCOCC2)[C@@H]2CCC[C@]21C(=O)O 110748347 CGKGHZATYFADGY-YUSALJHKSA-N 236.271 0.466 30 40 BCEB CCN(CC)C(=O)[C@H]1CCCN(C[C@H]2CO2)C1 242723212 YGUBCZRDZZKDSF-RYUDHWBXSA-N 240.347 0.966 30 40 BCEB CCCn1ccc(C(=O)NC[C@H]2CO2)n1 95096805 DGCDOIYFAJYXLP-QMMMGPOBSA-N 209.249 0.422 30 40 BCEB CNC(=NCCCN1CCC[C@@H](C)C1)NC 97000440 IMDXGHSTBAYVPL-LLVKDONJSA-N 226.368 0.903 30 40 BCEB C=CCN(C(=O)CC)[C@H]1CCS(=O)(=O)C1 217353070 BUBHSZCSVPHYJE-VIFPVBQESA-N 231.317 0.598 30 40 BCEB Cc1cc(O)n(C[C@@H](C)O)c(=O)c1C#N 1425842 JOJBQCMKODUKIZ-SSDOTTSWSA-N 208.217 0.115 30 40 BCEB CCOC(=O)[C@@H](C#N)NC(=O)Cc1ccccc1 2048700 KYWHXVKBINAZLZ-LLVKDONJSA-N 246.266 0.801 30 40 BCEB NC(=S)N/N=C/c1nccc2ccc(N)cc12 5580761 ZYRKALRDECLUHN-GIDUJCDVSA-N 245.311 0.984 30 40 BCEB Cc1cc(/C=N/n2cnnc2S)n(C)n1 8549323 LHLKJZSMBUQMND-ONNFQVAWSA-N 222.277 0.491 30 40 BCEB CC(C)[C@]12O[C@H]1C[C@]13O[C@H]1[C@@H](O)CC[C@@]32O 16952149 BFAPMVUKNUDZGR-KUYXLPFXSA-N 226.272 0.207 30 40 BCEB C=C(Br)CNC(=O)CNC 96528147 HNJAPHBBBVFPPI-UHFFFAOYSA-N 207.071 0.231 30 40 BCEB O=[N+]([O-])c1cc(C=[N+]([O-])O)cc([N+](=O)[O-])c1 102576780 CRVRTNLJAFKPTO-UHFFFAOYSA-N 227.132 0.821 30 40 BCEB CN(C)C(=NCCCN1CCCC1)N(C)C 225545455 JBUHDRYYAPEJCI-UHFFFAOYSA-N 226.368 0.952 30 40 BCEB CN(C)/C=N/c1nonc1-c1ncon1 18099499 KHNPITVUNFXTOI-FPYGCLRLSA-N 208.181 0.341 30 40 BCEB N#Cc1cccnc1N1CCC[C@@H](C(N)=O)C1 19516551 CBDBXZDIFOESPZ-SNVBAGLBSA-N 230.271 0.655 30 40 BCEB C=CCNC(=O)[C@H](C)N1CCO[C@@H](CC)C1 69452758 GFNHZVQXVWNUHI-QWRGUYRKSA-N 226.320 0.788 30 40 BCEB O=[N+]([O-])/C(c1ccc(F)cc1)=[N+](/[O-])O 95116268 FTIUHSPQQWLVFC-UHFFFAOYSA-N 200.125 0.749 30 40 BCEB CNC(=NCCOc1ccc(Cl)cn1)NC 97227966 KGBNWFAGZNIFNQ-UHFFFAOYSA-N 242.710 0.909 30 40 BCEB C(=N\C12CN3CN(CN(C3)C1)C2)\c1ccccc1 102785858 XJJAJJYNNFLGLF-UUASQNMZSA-N 242.326 0.664 30 40 BCEB C=CCNC(=O)COc1ccccc1C(N)=O 8328588 BQPRCANMYXNHBL-UHFFFAOYSA-N 234.255 0.467 30 40 BCEB N#Cc1ccc(N2CCOCC2)cc1N 75603399 CFOWPTBVYZGHFL-UHFFFAOYSA-N 203.245 0.977 30 40 BCEB C=CCO[C@H]1CCN(C(=O)Cc2ccn[nH]2)C1 97107784 UKQRXHABPCHVAB-NSHDSACASA-N 235.287 0.756 30 40 BCEB C#CC[C@H](CO)Nc1ncnc2c1ncn2CC 521394495 ZUOHJYQMPKAXKE-SECBINFHSA-N 245.286 0.642 30 40 BCEB COC(=O)CC/C(C)=N\NC(N)=S 5412048 JDADABLKQARVAX-UITAMQMPSA-N 203.267 0.149 30 40 BCEB CS(=O)(=O)OCCc1ccccn1 6088186 CKGSHCWOMRPYTH-UHFFFAOYSA-N 201.247 0.600 30 40 BCEB N#Cc1ccc(S(N)(=O)=O)c(F)c1 43674095 YBIJTPAZFNXOAW-UHFFFAOYSA-N 200.194 0.345 30 40 BCEB in-vitro C[C@](N)(C#N)Cn1cc(Br)cn1 45207024 FIPNVUKDAABFGU-ZETCQYMHSA-N 229.081 0.887 30 40 BCEB in-vitro Cc1cccc(/C=N/Nc2cn[nH]c(=O)n2)c1 3946758 RMUCYICZRHHZRF-WUXMJOGZSA-N 229.243 0.919 30 40 BCEB CC(=O)C1=C(O)C(=O)N[C@@H]1c1cccnc1 4450880 WGBQZOSUOZFPAO-SECBINFHSA-N 218.212 0.654 30 40 BCEB CCn1cc(C#N)c(=O)n(CC(C)C)c1=O 12799293 MRBVMZPIULZRTP-UHFFFAOYSA-N 221.260 0.558 30 40 BCEB CN(C)c1ccnc(Nn2cnnc2)c1C#N 20366040 SKWFHHUPJVOTLF-UHFFFAOYSA-N 229.247 0.486 30 40 BCEB C=CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O 36260876 NITHXOHEXGCRMN-OJOKCITNSA-N 205.213 0.111 30 40 BCEB OCC#Cc1csc(CN2CCOCC2)c1 43689781 FLQRKCIPMVLPNX-UHFFFAOYSA-N 237.324 0.924 30 40 BCEB N#Cc1cccnc1NCC1(O)CCOCC1 78440765 HBEJMYYSDDKNPJ-UHFFFAOYSA-N 233.271 0.907 30 40 BCEB N#Cc1ccc(C(=O)N2C[C@@H]3CNC[C@@H]3C2)cc1 90320831 HHYOHIHMSJZYAP-BETUJISGSA-N 241.294 0.850 30 40 BCEB CCNS(=O)(=O)c1cccc(F)c1C#N 69938485 QUEVOJKBIYLKAB-UHFFFAOYSA-N 228.248 0.996 30 40 BCEB N#CCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100442874 NQNYPVHKUHWNPF-AXTSPUMRSA-N 216.240 0.707 30 40 BCEB C=CCOc1ccc(NC(=O)C(N)=O)cc1 408709352 RCFWPIGEFIUMFM-UHFFFAOYSA-N 220.228 0.675 30 40 BCEB N#Cc1cn2nc(C(F)(F)F)nc2nc1N 4511213 QVTXMLCBMONQTM-UHFFFAOYSA-N 228.137 0.597 30 40 BCEB N#Cc1ccc(CN2CCO[C@H](CN)C2)cc1 16083136 ODYRBQWYNNOGQN-CYBMUJFWSA-N 231.299 0.718 30 40 BCEB CC1(C)CC(=O)C(=C2NCCO2)C(=O)C1 20674393 NCOZJKDTNWABPW-UHFFFAOYSA-N 209.245 0.776 30 40 BCEB CC(C)(O)C#Cc1ccc(S(N)(=O)=O)cc1 72219693 BBDZWLNZSCSYNE-UHFFFAOYSA-N 239.296 0.456 30 40 BCEB C#CCN(CC#CC)CC(=O)N1CCCCC1 76089659 UZEBCEOUGUEKHZ-UHFFFAOYSA-N 232.327 0.957 30 40 BCEB C=CCNC(=O)N(CCS(C)(=O)=O)C(C)C 89487486 AHBIVOHRBKGVLP-UHFFFAOYSA-N 248.348 0.637 30 40 BCEB CC(C)[C@@H](Nc1ncccc1C#N)C(N)=O 89775772 PCNXGOUYHAPXLY-SECBINFHSA-N 218.260 0.875 30 40 BCEB N#Cc1cccc(C(=O)N2C[C@H]3C[C@H]2C(=O)O3)c1 101453265 FIVLGVUHUAVHLM-MNOVXSKESA-N 242.234 0.698 30 40 BCEB CO[C@@H](C)CN/C(N)=N/C[C@@H]1CCCO1 188137376 UTQWRPQAVTZVKB-IUCAKERBSA-N 215.297 0.105 30 40 BCEB CS(=O)(=O)[C@@H]1CC[C@](C#N)(C(=O)O)C1 217934046 VGWBIQMRZKFMRB-SVRRBLITSA-N 217.246 0.178 30 40 BCEB C=CCn1c(-c2cccnc2)nn(C)c1=O 585652165 XHSANTMIIOPXDP-UHFFFAOYSA-N 216.244 0.830 30 40 BCEB COc1ccc(/C=N/Nc2nnn[nH]2)cc1 3898309 WYOYPACODYUFPT-UXBLZVDNSA-N 218.220 0.654 30 40 BCEB C=CCNC(=O)C(=O)Nc1ccccc1C#N 4583617 BPOIGPAOJVNWGD-UHFFFAOYSA-N 229.239 0.799 30 40 BCEB COC(=O)[C@H](/C=N/O)NC(=O)c1ccccc1 13142423 HLBKBLJYUKQKNZ-SZUMLMDFSA-N 236.227 0.418 30 40 BCEB C/C(=N\O)C(=O)NCC[N+]1(C)CCCCC1 13425432 HNAQGZVDRRCARW-UHFFFAOYSA-O 228.316 0.583 30 40 BCEB COc1cc(OC)c(CN=C(N)N)c(OC)c1 82294284 KEJDSKVCTMQEQN-UHFFFAOYSA-N 239.275 0.486 30 40 BCEB O[C@@H]1Cc2cccc(OC[C@H]3CO3)c2C[C@H]1O 83331971 OAFYUCDEFSNRJA-YUSALJHKSA-N 236.267 0.285 30 40 BCEB COC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@@H]1C(=O)OC 100915975 OBOPQSIGGSCTEL-XAMCCFCMSA-N 214.217 0.126 30 40 BCEB CC1(C)CC(=O)C([N+](=O)[O-])=C(NCC(=O)O)C1 101462959 GDZFQKXUZUANSR-UHFFFAOYSA-N 242.231 0.538 30 40 BCEB CO[C@H]1C(=O)N(c2ccccc2)[C@@H]1C=O 218279823 KCVWZXCIDCVTFD-NXEZZACHSA-N 205.213 0.616 30 40 BCEB OCCn1ncnc1N/N=C\c1ccccc1 227150004 VYFMKCGAXNNBTR-JYRVWZFOSA-N 231.259 0.716 30 40 BCEB c1ccc(-c2nnnn2C[C@H]2CO2)cc1 3111468 QWUHBKNVULDUBS-VIFPVBQESA-N 202.217 0.739 30 40 BCEB C=CCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 85468515 AIIOPPHQAJZATC-KXUCPTDWSA-N 213.277 0.201 30 40 BCEB Cn1c(C#N)cc(N)c1N1CCOCC1 225868352 JXIBSJNRZIGLDT-UHFFFAOYSA-N 206.249 0.316 30 40 BCEB CCOC(=O)C[N+]1(C)CCC(O)CC1 1763706 KQFUMYDLJKDZPB-UHFFFAOYSA-N 202.274 0.151 30 40 BCEB C=CCNC(=O)C(=O)Nc1ccccc1 3072898 IMTOZHCXAFTUOU-UHFFFAOYSA-N 204.229 0.927 30 40 BCEB CN1C(=O)[C@@]2(C#N)C3(CCCC3)[C@@]2(C#N)C1=O 15878356 PRKKUDMNXHEZBC-TXEJJXNPSA-N 229.239 0.579 30 40 BCEB C#CCNC(=O)c1ccc2c(c1)OCCO2 22761818 LGNDSCLGTJOPAA-UHFFFAOYSA-N 217.224 0.821 30 40 BCEB Cc1cc(C)n(CCC(=N)NO)c(=O)c1C#N 43220523 JUDFXKWPOZEOKP-UHFFFAOYSA-N 234.259 0.683 30 40 BCEB N#Cc1ccc(N2CC[C@@H](CO)C2)nc1 51886550 CIXMRACAQUQMAZ-SNVBAGLBSA-N 203.245 0.772 30 40 BCEB O=C(c1cccnc1)N1CC[C@H]2O[C@H]2C1 95097624 FPEGFCYDJFMQFY-ZJUUUORDSA-N 204.229 0.695 30 40 BCEB O=C1CC(c2cccc(C3=NOC(=O)C3)c2)=NO1 100643688 DREJONUJMYFVGO-UHFFFAOYSA-N 244.206 0.989 30 40 BCEB CCOC(=O)c1ccc(/C(N)=N\O)cc1 100688672 TWJNCSRXQUPHRU-UHFFFAOYSA-N 208.217 0.958 30 40 BCEB Cn1ccc(NC(=O)CSCC#N)n1 32807358 PCDDQRGCHUHQOV-UHFFFAOYSA-N 210.262 0.615 30 40 BCEB N#CC1(NC(=O)c2ccc[nH]c2=O)CCC1 69439754 WQWXKMDZZYTTSV-UHFFFAOYSA-N 217.228 0.551 30 40 BCEB COC(=O)CN(CCC#N)C[C@@H]1CCOC1 95399935 QKQCRQLEWUNKIH-JTQLQIEISA-N 226.276 0.412 30 40 BCEB C#CCN1C[C@H](OC)Nc2c(O)cccc2C1=O 5549963 YZHLYTIDEYUYSB-NSHDSACASA-N 246.266 0.866 30 40 BCEB N#Cc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1 9915840 RWUVZHFIVNNDBO-SNVBAGLBSA-N 229.239 0.994 30 40 BCEB in-vitro C#CCNC(=O)CN1CCn2cccc2[C@@H]1C 15417440 NAFLWKUJEJBZMV-NSHDSACASA-N 231.299 0.614 30 40 BCEB Cc1ccc2oc(=O)n(C/C(N)=N/O)c2c1 32917135 LEYLGYHYJXVPME-UHFFFAOYSA-N 221.216 0.649 30 40 BCEB COC(=O)c1cc(CN=C(N)N)ccc1OC 76105305 FXDWHTBMWDCBRP-UHFFFAOYSA-N 237.259 0.255 30 40 BCEB C/C(=N/NC(N)=S)c1ccc(O)c(O)c1O 100320829 QXCXUXKLHMKBGN-WCIBSUBMSA-N 241.272 0.361 30 40 BCEB C[C@@H]1C[C@H](S(C)(=O)=O)C[C@@]1(C#N)CO 225589858 DORPAMJRWFTQQS-HRDYMLBCSA-N 217.290 0.332 30 40 BCEB CC1(C#N)CN(S(=O)(=O)c2ccccn2)C1 331933124 FBSYFQKXJKNSIN-UHFFFAOYSA-N 237.284 0.616 30 40 BCEB CCCCC[C@]1(C=O)C(=O)NC(=O)N1C 1634256 FBCWCFINBMETSS-JTQLQIEISA-N 212.249 0.686 30 40 BCEB CCC1=C(OS(C)(=O)=O)COC1=O 1742510 KFYCHJQMVKTEIA-UHFFFAOYSA-N 206.219 0.184 30 40 BCEB C[C@]1(c2ccccc2)NC(=O)N(CC#N)C1=O 3460083 AASPAOJZNHOWBS-GFCCVEGCSA-N 229.239 0.977 30 40 BCEB COC1[C@@H](OC)CC(C=O)C[C@@H]1OC 3847325 JUCQUBJWAUMSHO-ZNHWEVIXSA-N 202.250 0.640 30 40 BCEB biogenic C#CCNC(=O)[C@H]1CCCN(c2ncccn2)C1 6780270 WYFASIVSCRROPW-NSHDSACASA-N 244.298 0.442 30 40 BCEB C#CCNC(=O)COc1ccccc1OC 22761597 PPCUECCRKVCVDF-UHFFFAOYSA-N 219.240 0.823 30 40 BCEB COC(=O)[C@@H]1C(=O)C=C(N)C[C@H]1c1ccco1 40162995 HZAFOFAALWDUCC-KWQFWETISA-N 235.239 0.968 30 40 BCEB N#Cc1cccc(N[C@@H]2CCS(=O)(=O)C2)n1 80117182 RTTGSJQWFAACSO-SECBINFHSA-N 237.284 0.552 30 40 BCEB CCS(=O)(=O)[C@H](CO)/C(=N/O)C1CC1 96524708 LGCODGDQHGMGGB-BDGYDECCSA-N 221.278 0.022 30 40 BCEB O=C1N=CC(Br)=C[C@@H]1[N+](=O)[O-] 170621757 PYNQLEYNLJNLMB-BYPYZUCNSA-N 218.994 0.522 30 40 BCEB CS(=O)(=O)[C@@H]1CC[C@](C#N)(C=O)C1 217932866 MJVKJDPTDJZYQU-SFYZADRCSA-N 201.247 0.292 30 40 BCEB Cn1nc(C(=O)OCC#N)c2ccccc2c1=O 2642381 RRWHJPWSGMMNTC-UHFFFAOYSA-N 243.222 0.614 30 40 BCEB C#CCCOc1nc(N(C)C)nc(N(C)C)n1 4718108 TYPUWQWELGZTPQ-UHFFFAOYSA-N 235.291 0.406 30 40 BCEB Cc1nn(CC(=O)OC(C)C)c(=O)c(C#N)c1C 7384667 JMWZJVPNFDYJQA-UHFFFAOYSA-N 249.270 0.683 30 40 BCEB NC(N)=N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 12727804 AVQVQPZTILIIJJ-UUILKARUSA-N 241.638 0.856 30 40 BCEB C[C@@](N)(C#N)Cn1cc(Br)cn1 45207025 FIPNVUKDAABFGU-SSDOTTSWSA-N 229.081 0.887 30 40 BCEB in-vitro N#Cc1ccc(NC(=O)[C@@H]2CCOC2)nc1 51953317 JSQWLAISSIFJAN-SECBINFHSA-N 217.228 0.928 30 40 BCEB C[C@@H](O)CN1CCN(c2ccc(C#N)cn2)CC1 69665607 VOFQAORXUIIAAP-LLVKDONJSA-N 246.314 0.456 30 40 BCEB O[C@H]1Cc2c(cccc2OC[C@H]2CO2)C[C@H]1O 71614806 OAFYUCDEFSNRJA-JLLWLGSASA-N 236.267 0.285 30 40 BCEB CC(C)N(C)CC(=O)N1CCOC[C@@H]1C#N 78997633 WCALLXFHEKAFQF-JTQLQIEISA-N 225.292 0.078 30 40 BCEB CS(=O)(=O)NCCOc1ccc(C#N)cc1 96428461 WIMJAWVCKOTQHV-UHFFFAOYSA-N 240.284 0.486 30 40 BCEB Cc1ccc(/C=N/n2nnnc2N)cc1[N+](=O)[O-] 314079 GBWCTEOKIXGLND-VZUCSPMQSA-N 247.218 0.354 30 40 BCEB CCO/C=C(\C(=O)OCC)C(=O)C(=O)OCC 1641636 UZVPVDDPMTWWED-FPLPWBNLSA-N 244.243 0.602 30 40 BCEB C=CCC1([C@H](C)CC)C(=O)NC(=O)NC1=O 5651105 BJVVMKUXKQHWJK-SSDOTTSWSA-N 224.260 0.961 30 40 BCEB biogenic,world CC/N=C1\S[C@@H](C(N)=O)CC(=O)N1CC 18207141 MYXRUFRVJSTKTM-IQPVEKFZSA-N 229.305 0.202 30 40 BCEB C#CCNC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 57536312 HIWSMJHBBVBTOD-UHFFFAOYSA-N 242.234 0.275 30 40 BCEB CN(C)C[C@@H]1CN(CCCC#N)CCO1 69665645 FSQHLZQCOOBKRY-LLVKDONJSA-N 211.309 0.553 30 40 BCEB CN/C(N)=N/Cc1cc(OC)ccc1O 95959758 IICCIKGYXQYMFB-UHFFFAOYSA-N 209.249 0.435 30 40 BCEB C[N+]1(C)CC[C@@H](S(=O)(=O)O)C[C@@H](C#N)C1 1720080 AYHXMIZRJZDSHI-DTWKUNHWSA-O 233.313 0.253 30 40 BCEB C#CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 2274451 MVLXYYBXGPWHBX-QCLAVDOMSA-N 220.224 0.686 30 40 BCEB Cc1nnc(N/N=C/c2ccco2)n1N 3909479 AUOBAUTVMOQJMR-BJMVGYQFSA-N 206.209 0.339 30 40 BCEB C=CCNC(=O)N[C@@H](C(=O)O)[C@@H](C)CC 6440767 GNIYMSDHUQCLQC-JGVFFNPUSA-N 214.265 0.971 30 40 BCEB CC(C)CNC(=O)[C@@H](C)[N+]12CCN(CC1)CC2 15454122 DXFUIQNAEITWKB-GFCCVEGCSA-O 240.371 0.293 30 40 BCEB CCOC(=O)c1c(N)c(C#N)cn1CCOC 20284337 HDXJZTYHPROEKJ-UHFFFAOYSA-N 237.259 0.765 30 40 BCEB CC(C)(C)OC(=O)N[C@@H](CS)C(=O)CO 64219623 VKULFHVULYFARW-LURJTMIESA-N 235.305 0.371 30 40 BCEB CCN/C(=N\CCCOCC)N1CCOCC1 72272398 MWDGBEVYRDNKDN-UHFFFAOYSA-N 243.351 0.711 30 40 BCEB C=CCN1CCC2(C1)CN(S(=O)(=O)CC)C2 96202493 JPIMWYNIVXSHMF-UHFFFAOYSA-N 244.360 0.530 30 40 BCEB CC(=O)c1ccc(C#N)cc1NC[C@H](O)CO 97103089 LCPJZPUDOCDAFM-JTQLQIEISA-N 234.255 0.526 30 40 BCEB N/C(=N\O)[C@H](c1ccccc1)N1CCOCC1 43769337 AQRTZFFNNHGAHH-NSHDSACASA-N 235.287 0.806 30 40 BCEB N#Cc1cc(N2CCCC2=O)cnc1N 199747837 RBRVYZCPXVSDQQ-UHFFFAOYSA-N 202.217 0.662 30 40 BCEB C/N=C(/S)N[C@]1(C)CCS(=O)(=O)C1 13865209 TXSKUTRNVBWVFW-SSDOTTSWSA-N 222.335 0.069 30 40 BCEB CN(C)S(=O)(=O)c1ccc(C#N)cn1 70453831 AHBZMSBBSZNAJV-UHFFFAOYSA-N 211.246 0.204 30 40 BCEB N#Cc1cc(F)ccc1N1C[C@H](O)[C@H](O)C1 95447185 OEUJCJSKYCGXAI-PHIMTYICSA-N 222.219 0.239 30 40 BCEB COc1ccc2c(c1)OC(=O)[C@@H]([N+](=O)[O-])C2=O 604219976 RNRMWAYSVHETOX-QMMMGPOBSA-N 237.167 0.442 30 40 BCEB C#CCNS(=O)(=O)c1cccc(C(=O)O)c1 4218147 JXDOWVPMLOMFRR-UHFFFAOYSA-N 239.252 0.296 30 40 BCEB COc1ccc(C[C@@H](C#N)C(N)=O)cc1 57523712 QJIRZBAJDXLVDZ-VIFPVBQESA-N 204.229 0.863 30 40 BCEB Cc1c(C#N)c(=O)[nH]c(=O)n1-c1ccccc1 95635109 IPISLRSVCCELHW-UHFFFAOYSA-N 227.223 0.706 30 40 BCEB in-vitro O=C(/C=C\c1ccco1)ON1C(=O)CCC1=O 103834434 UPLWNSNBYXAOHH-UTCJRWHESA-N 235.195 0.900 30 40 BCEB N#Cc1ccnc(SC[C@@H](O)CO)c1 5940863 YRCNJFSENOABRV-QMMMGPOBSA-N 210.258 0.399 30 40 BCEB N#Cc1c(F)cccc1N1CCN(CCO)CC1 25778679 KSAXSOJMGINMFO-UHFFFAOYSA-N 249.289 0.812 30 40 BCEB C#CCNC(=O)c1ccc(C(=O)OC)s1 27990590 COZYXVTXROKYRD-UHFFFAOYSA-N 223.253 0.898 30 40 BCEB COC(=O)C1CCN(c2nccnc2C#N)CC1 54378924 ASSZBRCJZNOXBT-UHFFFAOYSA-N 246.270 0.738 30 40 BCEB C[N+](C)(CCO)CC(=O)Nc1ccc(F)cc1 94992702 UBAIJGMKCBGIBU-UHFFFAOYSA-O 241.286 0.833 30 40 BCEB CNC(=NCc1ccc(-n2cncn2)cc1)NC 97199650 DEZSKPLPEJOITN-UHFFFAOYSA-N 244.302 0.562 30 40 BCEB O=C1C(=CNCO)C(=O)c2ccccc21 100955514 WEZQWPKLSUQDMB-UHFFFAOYSA-N 203.197 0.489 30 40 BCEB CO[C@H]1C(=O)N(c2ccc(F)cc2)[C@H]1C=O 218281636 PKIHKKOPMMXNOI-VHSXEESVSA-N 223.203 0.755 30 40 BCEB C=CCON1C(=O)N2C[C@H]1C(C)=C[C@H]2CO 220905436 MQYPWKQWWLQQMM-UWVGGRQHSA-N 224.260 0.531 30 40 BCEB COC(=O)c1cc(C)n(C)c(=O)c1C#N 1715453 XSLLNTCPZYFYCF-UHFFFAOYSA-N 206.201 0.352 30 40 BCEB N#C/C(=N/O)C(=O)NC(=O)c1ccccc1 4472618 JTWOOTIYUDKFJJ-JYRVWZFOSA-N 217.184 0.297 30 40 BCEB C=CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 18153918 LBSJYBSYYCKKGS-YNFQOJQRSA-N 203.241 0.980 30 40 BCEB C[N+]1(CCCNC(=O)/C=N/O)CCCCCC1 20293467 JUMBMRYHTWQKQO-UHFFFAOYSA-O 242.343 0.973 30 40 BCEB CC1(C)O[C@H]2/C(=N\O)[C@@H]3CO[C@H](O3)[C@@H]2O1 104085419 OCRLQRVWLPGFBQ-GJZSBWLYSA-N 215.205 0.092 30 40 BCEB CC(C)CC1(C)[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 1671583 AIALNDMYGLCNJD-IUCAKERBSA-N 233.271 0.975 30 40 BCEB CCn1nc(C)c(C(=O)NC[C@@H]2CO2)c1C 95096776 KAMHGMJITXXCKV-SECBINFHSA-N 223.276 0.648 30 40 BCEB N#Cc1cnn(-c2ccc(F)nc2)c1N 149026845 PZOMSQHLOZNBET-UHFFFAOYSA-N 203.180 0.860 30 40 BCEB CC1(C)OB(c2ncccn2)OC1(C)C 169858393 PVYNWHCBRXDHQF-UHFFFAOYSA-N 206.054 0.776 30 40 BCEB CCS(=O)(=O)[C@@H]1CC[C@](C#N)(C=O)C1 217943290 RNRIAOQSOPZVKU-BDAKNGLRSA-N 215.274 0.682 30 40 BCEB C[C@H](CO)CNC(=O)c1ccc(C#N)s1 330512470 CEIOKGGTAWIFRE-ZETCQYMHSA-N 224.285 0.978 30 40 BCEB C[C@@H](c1ccc(C#N)c(O)n1)n1cncn1 8873754 QXWKNKVVJOEREK-ZETCQYMHSA-N 215.216 0.860 30 40 BCEB C=CCNC(=O)c1c(C(=O)O)cnn1C 12357895 ILMNAJSEARBUOP-UHFFFAOYSA-N 209.205 0.034 30 40 BCEB CC1(C)CO[C@@](NN)(C(F)(F)F)C/C1=N\N 100098882 TXEJUMYLNCHJQX-LTCVEOEISA-N 240.229 0.470 30 40 BCEB C#CCN/C(=N/CC)N[C@@H]1C[C@H]2CC[C@@H]1O2 195546234 UAOOXVKCICBQQY-MXWKQRLJSA-N 221.304 0.495 30 40 BCEB COC[C@]1(C#N)CC[C@@H](S(C)(=O)=O)C1 217934745 LODQMXIHNVYXAQ-RKDXNWHRSA-N 217.290 0.740 30 40 BCEB C=CCNC(=O)c1nn(C)cc1C(=O)O 12357961 LQEOSCFZPLZXRK-UHFFFAOYSA-N 209.205 0.034 30 40 BCEB COC[C@@]1(C#N)CC[C@H](S(C)(=O)=O)C1 217934660 LODQMXIHNVYXAQ-IUCAKERBSA-N 217.290 0.740 30 40 BCEB C#CCNC(=O)CCc1nc(C(C)C)no1 40513965 SGPWHJRRKLDDAM-UHFFFAOYSA-N 221.260 0.875 30 40 BCEB C=CCOC(=O)[C@H](N)CC(=O)OC(C)(C)C 71788303 JRYUXLGZKROPFF-MRVPVSSYSA-N 229.276 0.775 30 40 BCEB C=CCN(CC=C)C[C@@H](O)CNC1CC1 64875566 ITPHJGXBYUETEH-LBPRGKRZSA-N 210.321 0.773 30 40 BCEB C#CCNC(=O)N1CC[C@@H](COCCOC)C1 78933163 GKBPXMANEONVJU-LLVKDONJSA-N 240.303 0.314 30 40 BCEB COc1cccc(C(=O)NC[C@H]2CO2)c1OC 95096903 YJVCYTOFFLVBIE-QMMMGPOBSA-N 237.255 0.832 30 40 BCEB Cn1c(=O)n(C)c2cc(/C=N\O)ccc21 1510634 LPGXTTGNWQVFJM-WDZFZDKYSA-N 205.217 0.685 30 40 BCEB N#CCc1ccc(N(CCO)CCO)cc1 1655988 DFDBAUPPNNFNJZ-UHFFFAOYSA-N 220.272 0.544 30 40 BCEB C=CCn1c(CC#N)nnc1N1CCOCC1 3186167 BNBCEGXSBWPLKI-UHFFFAOYSA-N 233.275 0.367 30 40 BCEB C=CCOc1ccccc1/C=N/n1nnnc1N 4610984 WGBPVJSSBHCWLD-MDWZMJQESA-N 244.258 0.702 30 40 BCEB COc1cccc(NN=C2C(N)=NN=C2N)c1 6007298 MAXOECZSANDDDP-UHFFFAOYSA-N 232.247 0.106 30 40 BCEB C=CCN(CC=C)CCCNC(=O)/C=N/O 13957019 HSPJATIFBPQPNE-JLHYYAGUSA-N 225.292 0.627 30 40 BCEB C=CCNC(=O)[C@H](C)N[C@@H](C)Cn1cccn1 42269871 OLFUQTUQUCYXEG-QWRGUYRKSA-N 236.319 0.552 30 40 BCEB N#CC1(C(=O)N2CCOCC2)CCCC1 44292904 WYSAFBTXJPJQKH-UHFFFAOYSA-N 208.261 0.929 30 40 BCEB C=C(Cl)CN1CCN(CC(=O)N(C)C)CC1 48343976 FQSXUSSZHGLWHI-UHFFFAOYSA-N 245.754 0.445 30 40 BCEB C#CCOC(=O)CCNC(=O)C1CCCC1 58752491 BHRWWYGNGYAKTR-UHFFFAOYSA-N 223.272 0.859 30 40 BCEB CN(C)/C=N\c1nonc1-c1ncon1 101442005 KHNPITVUNFXTOI-BAQGIRSFSA-N 208.181 0.341 30 40 BCEB C[C@H]1CN/C(=C\C(=O)c2cccs2)C(=O)N1 103815402 OOQJHWCJJNFHKE-BJMRUTCWSA-N 236.296 0.923 30 40 BCEB CS(=O)(=O)[C@H]1CC[C@](C#N)(CO)C1 217933807 HSWMIDUQUQQRMD-YUMQZZPRSA-N 203.263 0.086 30 40 BCEB CCc1nn(C)c(OC)c1CNC(=O)CC#N 274797503 MLYNMRHIFJUEGQ-UHFFFAOYSA-N 236.275 0.521 30 40 BCEB C=CCNC(=O)Cn1nnc2ccccc2c1=O 2932928 HXTLOMVWVIEKKL-UHFFFAOYSA-N 244.254 0.094 30 40 BCEB O=S1(=O)CC[C@H](/N=C/c2ccccc2O)C1 3292289 JCLXEPLCKVWNLU-QVIVLVACSA-N 239.296 0.998 30 40 BCEB C/C(COc1ccccc1O)=N/NC(N)=S 4750683 HJBBBUNOBNQWJE-GHXNOFRVSA-N 239.300 0.980 30 40 BCEB Cc1nnc(N/N=C/c2cccc(O)c2)n1N 6234714 BMCLVAGAENZPPY-WUXMJOGZSA-N 232.247 0.452 30 40 BCEB N#Cc1ncn(Cc2ccc(C(N)=O)cc2)n1 14144376 WZYQKBAPCNMTHA-UHFFFAOYSA-N 227.227 0.297 30 40 BCEB CC(=O)NC(=S)/N=C1/NCCS1 21596511 VQZHWXDRLMIWQL-UHFFFAOYSA-N 203.292 0.100 30 40 BCEB COCCN1CCN([C@@H](C)CC#N)C[C@@H]1C 69972514 SMLXCXHVPIJQBN-RYUDHWBXSA-N 225.336 0.941 30 40 BCEB COC(=O)C[C@H](ON=C(C)C)C(=O)OC 4982999 CUJIDFDTWUDOIC-ZETCQYMHSA-N 217.221 0.504 30 40 BCEB Oc1nncc(N/N=C/c2ccccn2)n1 13544038 OBKMCVKXGXLJQS-VZUCSPMQSA-N 216.204 0.418 30 40 BCEB C=CCn1c2c(c(=O)n3ncnc13)CCC2 17173043 AMFHVDMZKYNGPA-UHFFFAOYSA-N 216.244 0.566 30 40 BCEB CCCc1cc(=O)[nH]c(N/N=C(\C)C(=O)O)n1 34738831 VBFZFBYNRPBPNN-AWNIVKPZSA-N 238.247 0.595 30 40 BCEB CCn1cc(Nc2nc(O)[nH]c(=O)c2C#N)cn1 46089213 GZEJLZFMJHHBPG-UHFFFAOYSA-N 246.230 0.307 30 40 BCEB N/C(=N/C1CC1)NCc1nnc2ccccn12 65520035 LSCHNNDTBTWYBV-UHFFFAOYSA-N 230.275 0.296 30 40 BCEB CS(=O)(=O)/N=C(\O)CC[C@H]1CCCO1 69539640 UEZVPAXBUAPPAP-SSDOTTSWSA-N 221.278 0.862 30 40 BCEB CN1CCN(N[C@@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)CC1 100988715 QTNHSTRWIPBCKE-FUZMFFSOSA-N 238.335 0.367 30 40 BCEB CN/N=C/c1cc(OC)c(O)c(OC)c1 3255277 DVJDQTNFXBYYFX-WUXMJOGZSA-N 210.233 0.963 30 40 BCEB C#CCNC(=O)CCCc1nc(C)no1 41687336 IGUXLEYBGUEKMG-UHFFFAOYSA-N 207.233 0.450 30 40 BCEB C=CCNC(=O)Cn1nnc(-c2ccsc2)n1 58072796 DQUIYOVHXDKOPP-UHFFFAOYSA-N 249.299 0.704 30 40 BCEB C=CCN(C)C(=O)NCCC(=O)N1CCCC1 153597705 NCIFQWNRKXGDLD-UHFFFAOYSA-N 239.319 0.826 30 40 BCEB COc1ccc(-n2nc(C#N)c(=O)nc2C)cc1 5274198 GNSMFEBHHDVBKO-UHFFFAOYSA-N 242.238 0.816 30 40 BCEB N#CCOC(=O)c1cnn(-c2ccccc2)n1 23076333 ZWRFHXOSEYPITM-UHFFFAOYSA-N 228.211 0.948 30 40 BCEB C[C@H](C#N)CN(C)c1ncnc2c1cnn2C 45802329 AOOCBFZZPOKQQG-MRVPVSSYSA-N 230.275 0.959 30 40 BCEB CCN(CC)CCn1c(N)nc(C#N)c1C#N 97377149 IITAKIHWIHWEQO-UHFFFAOYSA-N 232.291 0.550 30 40 BCEB O/N=C1/[C@@H](N2CCOCC2)[C@H]2CC[C@@H]1C2 100950438 LJIKQVAGGASBBC-PGLBPPRMSA-N 210.277 0.947 30 40 BCEB N#C[C@@]1(N)C[C@H]1S(=O)(=O)c1ccccc1 217974772 NTRSZJLZJNQQLX-ZJUUUORDSA-N 222.269 0.454 30 40 BCEB N#CC(=NO)S(=O)(=O)c1ccccc1 254410608 WUECNENOORYKIB-UHFFFAOYSA-N 210.214 0.772 30 40 BCEB NNC(=S)N/N=C1\CC(=O)c2ccccc21 5738887 OZNJMKKXMZLSBL-MDWZMJQESA-N 234.284 0.315 30 40 BCEB N#Cc1cccc(CN2C(=O)CNC2=O)c1 19426118 QMARTMRQXXMTMQ-UHFFFAOYSA-N 215.212 0.610 30 40 BCEB C=CCOC[C@@H]1CN(C)Cc2nnn(C)c21 96198552 ZYIQHXDZLHLNEE-VIFPVBQESA-N 222.292 0.547 30 40 BCEB C#CCN1CCN(c2ccccc2)C(=O)C1=O 1888904134 YFOKPLNJWONEDD-UHFFFAOYSA-N 228.251 0.495 30 40 BCEB CCN1CCc2c(c(O)[nH]c(=O)c2C#N)C1 2260762 QAQSXBFRGNOQTR-UHFFFAOYSA-N 219.244 0.330 30 40 BCEB CO/N=C/Nc1nccc(OC)c1C#N 4024576 UDYJEZQJMYETPD-UHFFFAOYSA-N 206.205 0.963 30 40 BCEB CS(=O)(=O)O/C=C1/C(=O)O[C@H]2CCCC[C@H]12 6425034 QKEYPGZVGLYJOM-IQDDUSTRSA-N 246.284 0.962 30 40 BCEB N#Cc1ccc(CN2CCO[C@@H](CN)C2)cc1 16083137 ODYRBQWYNNOGQN-ZDUSSCGKSA-N 231.299 0.718 30 40 BCEB CC(=O)/C(=N/Nc1ccccc1)C(N)=O 16889873 JDRBGQZQFNDVMJ-LCYFTJDESA-N 205.217 0.529 30 40 BCEB Cc1nc(/N=C(\N)N2CCCCC2)[nH]c(=O)c1C 19819765 HIVJQGOOWFJURZ-UHFFFAOYSA-N 249.318 0.819 30 40 BCEB COCC(=O)Nc1[nH]nc(SC)c1C#N 28232391 IEFVQKQVVKKEKW-UHFFFAOYSA-N 226.261 0.588 30 40 BCEB COCC(=O)NCC#Cc1ccccc1 55317598 ZVYJHPGXDDIGPJ-UHFFFAOYSA-N 203.241 0.801 30 40 BCEB NC(=O)[C@]1(c2ccccn2)O[C@H]1c1ccccn1 162553 DLLZKCBZWSVKRH-WCQYABFASA-N 241.250 0.929 30 40 BCEB C=CCO[C@H]1CS(=O)(=O)C[C@@H]1OCC=C 3160845 KDHWGEZUFBKRRL-UWVGGRQHSA-N 232.301 0.557 30 40 BCEB Cc1nnc(=O)[nH]c1N/N=C/c1ccccc1O 3946790 YPEIWOFMBXZNCG-WUXMJOGZSA-N 245.242 0.625 30 40 BCEB Cc1nnc(=O)[nH]c1N/N=C/c1cccc(O)c1 4160162 FDAMFEHAKOSNFV-WUXMJOGZSA-N 245.242 0.625 30 40 BCEB COCNC(=S)N/N=C\c1ccccn1 5203047 MCRSRTHOEXOKKU-SDQBBNPISA-N 224.289 0.484 30 40 BCEB Nc1n[nH]c(/N=C/c2ccc3c(c2)OCO3)n1 6243349 AXRYOKLJCXWJPC-UUILKARUSA-N 231.215 0.866 30 40 BCEB CCOC(=O)/C(Cc1ccncn1)=N\O 17355310 DTOCWZKRROVNGQ-WQLSENKSSA-N 209.205 0.412 30 40 BCEB CC(=O)N[C@H](C)C(=O)NCC#Cc1ccccc1 25442654 PITJCXWLFDETON-LLVKDONJSA-N 244.294 0.679 30 40 BCEB C=C1C[C@H](S(=O)(=O)CC)CC1(CO)CO 96532582 QRBQQIKPIFJAJQ-VIFPVBQESA-N 234.317 0.111 30 40 BCEB CO[C@@H](C)CN/C(N)=N/C[C@H]1CCCO1 188137418 UTQWRPQAVTZVKB-DTWKUNHWSA-N 215.297 0.105 30 40 BCEB C=CCNC(=S)N[C@H]1CCCC[C@H]1O 16138376 BYLRTBFLLJNYKG-DTWKUNHWSA-N 214.334 0.940 30 40 BCEB O=c1onc(-c2ccccc2)n1C[C@H]1CO1 57218664 QPIPAGUZVXXYBL-VIFPVBQESA-N 218.212 0.902 30 40 BCEB in-vitro C#CCN(C)[C@H](C)[C@H](C)S(C)(=O)=O 71904633 DTSLNMNMPXFTEN-BDAKNGLRSA-N 203.307 0.373 30 40 BCEB C#CCNC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 97016355 UVLYSXKZACJQKP-DGCLKSJQSA-N 236.315 0.956 30 40 BCEB CC(NCCO)=C1C(=O)CC(C)(C)CC1=O 100567659 ALPHMMHXDNYUIL-UHFFFAOYSA-N 225.288 0.801 30 40 BCEB N#Cc1ccc(NC(=O)COCC(=O)O)cc1 151606 IOKKQSYDSKTZRW-UHFFFAOYSA-N 234.211 0.598 30 40 BCEB O=c1cccc2n1C[C@@H]1C[C@H]2CN(C[C@H]2CO2)C1 517882 JVHGRPPYKMTKRC-WOPDTQHZSA-N 246.310 0.666 30 40 BCEB biogenic C=C[C@@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C 13216309 KIBKUXVRDCHAOP-SSDOTTSWSA-N 234.259 0.181 30 40 BCEB Cc1cc(=O)[nH]c(/N=C(\N)N2CCC[C@@H](C)C2)n1 20344141 HVNRHWGRYRNYIU-MRVPVSSYSA-N 249.318 0.756 30 40 BCEB N#Cc1ccc(NCCNC(=O)C2CC2)nc1 48399036 RTTOYPCMTNWYAW-UHFFFAOYSA-N 230.271 0.891 30 40 BCEB CN(C)C[C@@H]1CN(c2ncccc2C#N)CCO1 69773117 PSYQTEKGMXWDCK-GFCCVEGCSA-N 246.314 0.720 30 40 BCEB Cc1nnc(Sc2ccc(N)cc2C#N)n1N 70462472 SEDYMRFNVKTDAN-UHFFFAOYSA-N 246.299 0.905 30 40 BCEB C[C@H]1CN(CCCC#N)CCN1C[C@@H](C)O 71864347 ONOKVCHKNTZGKJ-NWDGAFQWSA-N 225.336 0.677 30 40 BCEB CC#CCN[C@H](C(=O)N1CCOCC1)C(C)C 96492099 RCZBWHBEKCUILF-LBPRGKRZSA-N 238.331 0.483 30 40 BCEB COc1ccc(/C(O)=N/c2nnnn2C)cc1 514959 ZJPYEKKOFBWTPB-UHFFFAOYSA-N 233.231 0.855 30 40 BCEB CC(C)(O)[C@](C)(O)C#C[C@@](C)(O)C(C)(C)O 1596813 BJEXWJSWDHTAHH-VXGBXAGGSA-N 230.304 0.034 30 40 BCEB CO/N=C(/C(=O)O)c1csc(NC=O)n1 2166999 NRRJNSWNWIDHOX-BJMVGYQFSA-N 229.217 0.147 30 40 BCEB O=CN1CCN([C@@H]2/C(=N\O)[C@@H]3CC[C@H]2C3)CC1 5631090 PYODKOBMUISZRS-IPOIVADHSA-N 237.303 0.389 30 40 BCEB C=C(Cl)C[N+]12CN3CN(CN(C3)C1)C2 19319481 TXFXRAXAKBMKQU-UHFFFAOYSA-N 215.708 0.248 30 40 BCEB CCN(CCO)C(=O)c1ccc(C#N)c(C)n1 37862615 MUSNDPKZLYEKCF-UHFFFAOYSA-N 233.271 0.716 30 40 BCEB Nc1nnnn1/N=C/c1cccc(Cl)c1 532049 JFNSUVUPXYUDCT-VZUCSPMQSA-N 222.639 0.791 30 40 BCEB C#CCNCC(=O)Nc1ccccc1F 20033393 IBQWGVRJCOGOSL-UHFFFAOYSA-N 206.220 0.987 30 40 BCEB in-vitro CC(C)N(C)S(=O)(=O)NC[C@@H](C)C#N 54157812 HEAMHJRLQCEWFG-QMMMGPOBSA-N 219.310 0.321 30 40 BCEB O=C(O)c1ccc(C(=O)O[N+](=O)[O-])cc1 68606037 ZHOUGSDVKRXJQL-UHFFFAOYSA-N 211.129 0.733 30 40 BCEB C#CCNC(=O)CCNC(=O)N(CC)CC 84770970 GSBBSXAHFUMBJJ-UHFFFAOYSA-N 225.292 0.177 30 40 BCEB CN1[C@H]2CC[C@@H]1C[C@H](OS(C)(=O)=O)C2 100025415 JDDPSVBBPCQWAL-BRPSZJMVSA-N 219.306 0.588 30 40 BCEB O=C1C=C(S(=O)(=O)O)[C@@H]2C=CC=C[C@@H]2C1=O 100511329 IDDIXUIEQOQUOS-RQJHMYQMSA-N 240.236 0.268 30 40 BCEB CCS(=O)(=O)N(C)c1ccc(N)cc1C#N 223701780 JRTUPJARERSVLS-UHFFFAOYSA-N 239.300 0.926 30 40 BCEB N=C(N)N/N=C\c1ccc([N+](=O)[O-])s1 5181009 LIMHSTZRYMWFSE-OQFOIZHKSA-N 213.222 0.473 30 40 BCEB C[C@H]1C[C@@H](C)CN(C(=O)Cn2cnc(C#N)n2)C1 12888004 IMIBASLDWGXZMM-AOOOYVTPSA-N 247.302 0.654 30 40 BCEB CC(C)OCCS(=O)(=O)N(CC#N)C1CC1 96451028 BTABALJKHLZWDG-UHFFFAOYSA-N 246.332 0.729 30 40 BCEB C#CCNC(=O)c1ccn(CC(C)C)n1 96528735 XRZNAXVEGFQVSS-UHFFFAOYSA-N 205.261 0.902 30 40 BCEB COC(=O)COC1=C/C(=N\O)C=C/C1=N/O 103438535 CKADNXKLHHMCFH-SQXCDDPUSA-N 226.188 0.290 30 40 BCEB COC(=O)C(CCC#N)(CCC#N)C(=O)OC 1632273 UALIRWVABCZAEH-UHFFFAOYSA-N 238.243 0.926 30 40 BCEB CS(=O)(=O)OCC(F)(F)C(F)F 39390140 OASNJLPQPGYNEI-UHFFFAOYSA-N 210.148 0.863 30 40 BCEB C[C@@H](C#N)NS(=O)(=O)c1ccccc1 40362703 CUVCDVKOLBNLDA-QMMMGPOBSA-N 210.258 0.877 30 40 BCEB CNC(=O)CCNC(=O)Nc1cccc(C#N)c1 47338086 PAECEFQYMIVDNP-UHFFFAOYSA-N 246.270 0.816 30 40 BCEB CCCCOCC(=O)N1CCOC[C@H]1C#N 75093097 FLQDYWLCBZTESO-SNVBAGLBSA-N 226.276 0.554 30 40 BCEB CC[C@@H](C(=O)N[C@@H](C)CC#N)N1CCCC1=O 95404167 UMNXAZGSOHVTJL-UWVGGRQHSA-N 237.303 0.806 30 40 BCEB C=C1C[C@H](S(=O)(=O)CC)C[C@@H]1C(=O)O 96532568 UJVOPAZONUQUMA-YUMQZZPRSA-N 218.274 0.841 30 40 BCEB CCCCCCCNC(=O)C(=O)NC 103768650 PQQPYGYCGDVPIK-UHFFFAOYSA-N 200.282 0.819 30 40 BCEB COc1cc(/C=N\NC2=NCCN2)ccc1O 104313168 SZFBDODDCDWPPU-AUWJEWJLSA-N 234.259 0.284 30 40 BCEB CCOCCn1c(C#N)cc(N)c1OC 225873356 YAYDORJWLUETBK-UHFFFAOYSA-N 209.249 0.987 30 40 BCEB N#C[C@@H](Nc1ncn[nH]1)c1ccc(O)c(O)c1 6828751 YAYAXMHPBZPUMP-SSDOTTSWSA-N 231.215 0.893 30 40 BCEB Cc1c(/C=C2/NC(=S)NC2=O)cc(C#N)n1C 14128891 YRWMNOVDPXEDAX-RUDMXATFSA-N 246.295 0.550 30 40 BCEB CS(=O)(=O)OCCC1CCOCC1 117957796 SEFLBNPJHIKLCX-UHFFFAOYSA-N 208.279 0.779 30 40 BCEB OC1CNC(=NC[C@@H]2CC=CCC2)NC1 521396835 DNNCICJMWPUCRJ-SECBINFHSA-N 209.293 0.252 30 40 BCEB CNC(=O)COC(=O)c1ccc(C#N)cc1 3317279 QVQVATYYHDHODM-UHFFFAOYSA-N 218.212 0.461 30 40 BCEB CC1(C)[C@]2(C#N)C[C@@]1(C#N)C(=O)NC2=O 4530254 UGIVUHQOHLFAHW-AOOOYVTPSA-N 203.201 0.093 30 40 BCEB N/C(=N\O)c1ccccc1N1CC[C@H](O)C1 42783820 ZLYAUUUSLHELCB-QMMMGPOBSA-N 221.260 0.352 30 40 BCEB COc1ccccc1C(=O)NC[C@H]1CO1 95096993 QXDCLFKUIYQGMJ-QMMMGPOBSA-N 207.229 0.824 30 40 BCEB CC#CCNC(=O)N[C@@H](CO)Cc1ccccc1 96497047 NWGUCIZPDJDTNP-CYBMUJFWSA-N 246.310 0.913 30 40 BCEB Cc1ccccc1N/N=C1\C(=N)N=C(O)NC1=O 110143334 JGECNUYBLXMDRN-LZYBPNLTSA-N 245.242 0.784 30 40 BCEB CCS(=O)(=O)[C@@H]1C[C@@]1(C#N)COC 217965878 JMWINHGZGMELAN-HTQZYQBOSA-N 203.263 0.350 30 40 BCEB Cc1n[nH]c(N/N=C/c2ccccc2)nc1=O 8915297 MOQKRFZPZNKXSG-KPKJPENVSA-N 229.243 0.919 30 40 BCEB C#CCNC(=O)CN1CCc2ccccc2C1 34863004 OAWKQIGGDACIJU-UHFFFAOYSA-N 228.295 0.794 30 40 BCEB CCO[C@@H]1C[C@@H](N/C(=N/C)NC)C1(C)C 76061746 SFPQJUMYMNUOJD-RKDXNWHRSA-N 213.325 0.985 30 40 BCEB O=C1C=C(N2CCOCC2)C(=O)[C@@H]2C=CC=C[C@H]12 100984657 DBPAGYZMHYDSKT-WDEREUQCSA-N 245.278 0.713 30 40 BCEB N#C[C@H]1COCCN1C(=O)[C@H]1C[C@H]2CC[C@H]1O2 102696322 PCVYJRSJWDCMNS-ZRUFSTJUSA-N 236.271 0.305 30 40 BCEB N#Cc1c[nH]c2nc(-c3ccncc3)nn2c1=N 105896126 FZPPBVGXNCHJHY-UHFFFAOYSA-N 237.226 0.471 30 40 BCEB N#Cc1cccc(C[n+]2cccc(C(N)=O)c2)c1 164252 QTWWMRCGHZFPNO-UHFFFAOYSA-O 238.270 0.993 30 40 BCEB COc1cc(/C=N/n2cncn2)ccc1O 248282 HNHLTCCXORTFEC-LFYBBSHMSA-N 218.216 0.875 30 40 BCEB O=C1Nc2ccccc2/C1=N/N1CCOC1=O 480265 KQALGADFZWXQGJ-UHFFFAOYSA-N 231.211 0.795 30 40 BCEB CCOC(=O)C[N+](C)(C)CCOC(C)=O 1663933 QEUQTLAJIXTLRS-UHFFFAOYSA-N 218.273 0.189 30 40 BCEB C=CCNc1nc(=O)cc(C(=O)OC)s1 16189924 XTDRASGWVQZHSJ-UHFFFAOYSA-N 226.257 0.888 30 40 BCEB CCOC(=O)[C@H](C#N)C(C)(C)C[N+](=O)[O-] 1654082 FBSYMDAIKUOQCN-ZETCQYMHSA-N 214.221 0.992 30 40 BCEB C=CCOC(=O)CC[C@@H](N)C(=O)OCC=C 4521525 JQTAOTLIRWYSFQ-SECBINFHSA-N 227.260 0.552 30 40 BCEB O=[N+]([O-])c1ccnc(/C(O)=N/c2nn[nH]n2)c1 28259985 QFEQWXIDZAGXHS-UHFFFAOYSA-N 235.163 0.139 30 40 BCEB C=C(Cl)CN1CCNC(=O)[C@@H]1CC 98012667 DPPUQTBTOAPVSQ-QMMMGPOBSA-N 202.685 0.949 30 40 BCEB NC(=S)N/N=C1\CC(=O)c2ccccc21 5668336 NASNLDZIYPMQQK-XYOKQWHBSA-N 219.269 0.810 30 40 BCEB C#CCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12 32796781 LIHKSWZPDXUUIK-UHFFFAOYSA-N 244.210 0.834 30 40 BCEB CO[C@H](C)/C(N)=N/O[C@H](C)C(=O)NC(C)C 72311173 HHEWPLHRLBGCKQ-HTQZYQBOSA-N 231.296 0.223 30 40 BCEB COc1c(C/N=C(\N)N(C)C)c(C)nn1C 97377709 KCRZPUDPMDBCAI-UHFFFAOYSA-N 225.296 0.113 30 40 BCEB CN1CCN(/N=C/c2ccc(C(=O)O)cc2)CC1 3225516 ZLYBONLRDKVFML-GXDHUFHOSA-N 247.298 0.966 30 40 BCEB CC(C)NC(=O)CNC(=O)c1ccc(C#N)cc1 8165671 RDWHFPMOOCCSJU-UHFFFAOYSA-N 245.282 0.813 30 40 BCEB CCOC(=O)[C@@H](C)/C(C)=N/NC(N)=S 13554830 IMPQYMOPTCHZIH-XWLCDHMUSA-N 217.294 0.395 30 40 BCEB Cc1nc(C)c(S(=O)(=O)N[C@H](C)C#N)s1 95439286 WUVUEECBEJUAGX-RXMQYKEDSA-N 245.329 0.950 30 40 BCEB CS(=O)(=O)N/N=C/[C@H]1C=CC=CC1 5640887 AIYQQDSVGJKOIH-INTFFVIUSA-N 200.263 0.654 30 40 BCEB O=S1(=O)C[C@H](O)[C@@H](/N=C/c2ccccc2)C1 5899359 QLXOSZJYWPDUES-NYDONADRSA-N 239.296 0.263 30 40 BCEB O=c1[nH]cc(/C=N/Nc2ccccc2)c(=O)[nH]1 16951996 KUCAEENKTLDCGM-NTUHNPAUSA-N 230.227 0.509 30 40 BCEB NC(=S)N/N=C\c1cccc(O)c1O 56649906 BBAULBCUTURIMD-WMZJFQQLSA-N 211.246 0.265 30 40 BCEB CC[C@@H]1CN(CC#N)CCN1C[C@@H](C)O 72279728 SAKWPOCKIUDFQJ-GHMZBOCLSA-N 211.309 0.287 30 40 BCEB COC[C@H]1C[C@H](C)[C@@](C#N)(S(C)(=O)=O)C1 110770661 FMJLWSNQWCFOEL-LPEHRKFASA-N 231.317 0.986 30 40 BCEB CC(=O)CC(C)(C)NC(=O)C[n+]1ccccc1 1814291 ZDOFCTMJWVLPSX-UHFFFAOYSA-O 235.307 0.848 30 40 BCEB CC(C)CNC(=O)[C@H](C)[N+]12CCN(CC1)CC2 15454123 DXFUIQNAEITWKB-LBPRGKRZSA-O 240.371 0.293 30 40 BCEB Cn1nnnc1N/N=C\c1ccccc1 31719791 CRYWPMSMTIFAGJ-YFHOEESVSA-N 202.221 0.656 30 40 BCEB O=CC1CCN(Cc2ncccn2)CC1 54462566 FWEHBKYCNPTPJJ-UHFFFAOYSA-N 205.261 0.888 30 40 BCEB COCC(=O)NCC#CCN(C(C)C)C(C)C 75164441 TXNNEASJPULOPT-UHFFFAOYSA-N 240.347 0.871 30 40 BCEB CCOC[C@@]1(C#N)C[C@@H]1S(=O)(=O)CC 217966139 IURFYNBUSAYJOF-IUCAKERBSA-N 217.290 0.740 30 40 BCEB C[C@@H](CC#N)N1CCN(c2ncccn2)CC1 47264542 INPPQVJBPBORRU-NSHDSACASA-N 231.303 0.901 30 40 BCEB N#CCNS(=O)(=O)Cc1ccc(F)cc1F 92864723 LLASMRUFMZOATF-UHFFFAOYSA-N 246.238 0.908 30 40 BCEB C=CCOC[C@@H]1NCCc2ncn(C)c21 96260283 HSISCAWMPWIHEX-JTQLQIEISA-N 207.277 0.810 30 40 BCEB CS(=O)(=O)[C@@H]1CC[C@@](C#N)(C(=O)O)C1 217933907 VGWBIQMRZKFMRB-HTRCEHHLSA-N 217.246 0.178 30 40 BCEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1NN1CCOCC1 257345265 FXBVCUHEJLDHIK-HXMDNNIVSA-N 225.292 0.452 30 40 BCEB Oc1cc(/C=N/n2cnnc2)cc(O)c1O 685937549 JWXGDHWRGBSZAW-KGVSQERTSA-N 220.188 0.277 30 40 BCEB Cc1oc(NC(=O)C(=O)O)c(C#N)c1C 1565382 BPFHWGRVXBPDKN-UHFFFAOYSA-N 208.173 0.791 30 40 BCEB O=c1cn[nH]c(N/N=C/[C@H]2CC=CCC2)n1 13543946 IAJFBHSFXIFFDV-KIFNTFBYSA-N 219.248 0.919 30 40 BCEB C=CCOC(=O)c1sc(N=C(N)N)nc1C 14607239 NHKUHZFVZUMQLB-UHFFFAOYSA-N 240.288 0.699 30 40 BCEB N/C(=N\N=C\c1c[nH]c2ccccc12)N[N+](=O)[O-] 18066229 WTOCSOFLANOKGI-AWNIVKPZSA-N 246.230 0.598 30 40 BCEB CC[C@](C)(O)C#CCN1CCN(C)CC1 19830803 YUBKCAABABUAED-LBPRGKRZSA-N 210.321 0.398 30 40 BCEB C#CCNC(=O)CN1CCCCCCC1=O 47746665 QMVVSWYSRGSISM-UHFFFAOYSA-N 222.288 0.529 30 40 BCEB C#CCOC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 104157074 QCSSUIBWACADBM-XSPKLOCKSA-N 224.212 0.041 30 40 BCEB CC(C)(C)[C@H](NC(=O)c1cc(C#N)c[nH]1)C(N)=O 151265258 NGXZJNCZLGFACC-SECBINFHSA-N 248.286 0.516 30 40 BCEB C=CCSCCNC1CS(=O)(=O)C1 308328985 JCGYHQXVMNFYAU-UHFFFAOYSA-N 221.347 0.292 30 40 BCEB N#Cc1ccccc1CN1CCN(CCO)CC1 22944981 HOYAOGXAHJQQOP-UHFFFAOYSA-N 245.326 0.668 30 40 BCEB C=C1C[C@@H](S(=O)(=O)CC)C[C@@H]1C(=O)O 96532570 UJVOPAZONUQUMA-SFYZADRCSA-N 218.274 0.841 30 40 BCEB COc1cc(OC)c(/C(N)=N/O)c(OC)c1 2547495 UNOQFLQUIFKRIJ-UHFFFAOYSA-N 226.232 0.807 30 40 BCEB CCOC(=O)c1ccnc2c(C#N)cnn12 12762374 LFHGGGJZEGYNRG-UHFFFAOYSA-N 216.200 0.778 30 40 BCEB in-vitro COC(=O)[C@H](N)Cc1cccc(C#N)c1 39169184 MTEFGBPISYQHIK-SNVBAGLBSA-N 204.229 0.601 30 40 BCEB C/N=C(/N)NCCCN1C[C@H](C)O[C@@H](C)C1 58363330 YZNGQORGEQGOFK-UWVGGRQHSA-N 228.340 0.020 30 40 BCEB Cc1ccn(Cc2nccn2C)c(=O)c1C#N 97094704 GPKSCCRXHNLXEF-UHFFFAOYSA-N 228.255 0.810 30 40 BCEB COC(=O)/C(C#N)=N/C=C(N(C)C)N(C)C 239562675 JXOHJWGAMYGFGG-UHFFFAOYSA-N 224.264 0.046 30 40 BCEB N#CCCN1CCN(CCC#N)C1=S 1615374 RTNDDQZPJQUHCE-UHFFFAOYSA-N 208.290 0.716 30 40 BCEB C=CCNC(=S)C(C(=O)OC)C(=O)OC 5424665 PNDNEXYQMAWOQX-UHFFFAOYSA-N 231.273 0.052 30 40 BCEB N#Cc1ccccc1OCC(=O)N1CCNC1=O 5830159 XFRHRDXMJASJTD-UHFFFAOYSA-N 245.238 0.489 30 40 BCEB CCCc1cc(=O)[nH]c(N/N=C(/C)C(=O)O)n1 6693662 VBFZFBYNRPBPNN-MLPAPPSSSA-N 238.247 0.595 30 40 BCEB N#CC1(C#N)C2(CCCCC2)[C@@]1(C#N)C(N)=O 15081050 WCFPJBNZZXVUMB-GFCCVEGCSA-N 228.255 0.979 30 40 BCEB Cc1nn2c(C)c(C(=O)O)cnc2c1C#N 43827546 SXUMHGDDWYNOLB-UHFFFAOYSA-N 216.200 0.916 30 40 BCEB CN(/N=C\c1ccccc1)C(=N)N[N+](=O)[O-] 50446489 QFJHLZJPOHJAFV-XFFZJAGNSA-N 221.220 0.668 30 40 BCEB C#CCNC(=O)[C@H]1Cc2ccccc2C(=O)O1 83812619 MLPACTUFWIJZPE-LLVKDONJSA-N 229.235 0.518 30 40 BCEB CC#CCNc1ccccc1C(=O)NCCO 96493593 PULXOUJZIUEGMO-UHFFFAOYSA-N 232.283 0.844 30 40 BCEB N/N=C1\C[C@H]2[C@@H]3C[C@@H]4[C@H]2CC2(OCCO2)[C@H]4[C@@H]13 104107462 XZXBRNXBDODFQG-VKEQABKYSA-N 234.299 0.966 30 40 BCEB CC[C@@H](C)N/C(N)=N/Cc1ccnc(C)n1 194688293 KZDRWHAPFYIRGA-MRVPVSSYSA-N 221.308 0.988 30 40 BCEB CN(c1ncccc1C#N)[C@@H]1CC[C@@H]1O 585298304 SXSAKTZJFWKPOP-ZJUUUORDSA-N 203.245 0.913 30 40 BCEB C[N+]12CC(=O)O[B-]1(C1CCC1)OC(=O)C2 1857777020 ULECQIZPIGBABC-UHFFFAOYSA-N 211.026 0.040 30 40 BCEB CCOC(=O)[C@@H](C#N)[C@H](C(C)=O)C(=O)OCC 1710105 YGEHAUFAVKNINQ-IUCAKERBSA-N 241.243 0.458 30 40 BCEB O=S1(=O)CC[C@@H](N/N=C/c2ccncc2)C1 5906174 NCXKPCCLUQJXRP-CEXMDJMXSA-N 239.300 0.192 30 40 BCEB N#Cc1ccc(C(=O)N2CC[C@H](N)C2)cc1 50228796 OCFRZEXGSKWABR-NSHDSACASA-N 215.256 0.731 30 40 BCEB Cc1ccc(-n2nnc(/C(N)=N/O)c2C)cc1 57352112 BRAYDMPJRGPXER-UHFFFAOYSA-N 231.259 0.979 30 40 BCEB C[C@H](Oc1ccccc1C#N)C(=O)NCC#N 69443957 LWYAUYCSFWUAIP-VIFPVBQESA-N 229.239 0.965 30 40 BCEB Cc1cc(-n2ncc(C#N)n2)nc(C)n1 89263653 HHZCCBSFYUKAJJ-UHFFFAOYSA-N 200.205 0.546 30 40 BCEB C/N=C(/NC1CC1)N[C@@H]1C[C@H]2CC[C@@H]1O2 159825540 NRASPWHKAMRZEF-BBBLOLIVSA-N 209.293 0.634 30 40 BCEB Cc1cc(C)n(C[C@H](C)O)c(=O)c1C#N 34421 IAASNBGDGNBVMY-VIFPVBQESA-N 206.245 0.718 30 40 BCEB Cc1cc(C)nc(-n2cnc(C#N)n2)n1 32769868 CFHPPYLNWSCYTP-UHFFFAOYSA-N 200.205 0.546 30 40 BCEB C=CCCC(=O)N1CCOC[C@H]1CC(=O)O 87506539 OLVRBQGWXBYLJT-SECBINFHSA-N 227.260 0.655 30 40 BCEB C[C@H](/C(=N/O)c1ccc(N)cc1)S(C)(=O)=O 96524482 PLKSNHLWPOXYNO-NNWJWWOGSA-N 242.300 0.880 30 40 BCEB CCN1C(=O)/C(=N\O)N(CC)C1=S 100165716 VJVWKWWMRVYJTM-VMPITWQZSA-N 201.251 0.243 30 40 BCEB Cc1nn2c(=O)c3c([nH]c2c1C#N)CCC3 100630225 XDJJRVBOJLDNPB-UHFFFAOYSA-N 214.228 0.691 30 40 BCEB CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C#N)C=O 225632176 HAAGNKYXJUDNJQ-SDDRHHMPSA-N 249.291 0.906 30 40 BCEB CC(C)(C)OC(=O)N1CC(C#N)(CN)C1 238143527 MNZBPGHOGCTODW-UHFFFAOYSA-N 211.265 0.706 30 40 BCEB C[C@@H](C/N=C(/O)c1ccn(C)c1)S(N)(=O)=O 330570473 CVBUQBMRQIUXIG-ZETCQYMHSA-N 245.304 0.007 30 40 BCEB Cc1nc2ncnn2c(O)c1CCC#N 9575407 JBVLBHFOKWROJM-UHFFFAOYSA-N 203.205 0.595 30 40 BCEB N#C[C@]1(N2CCOCC2)CN2CCC1CC2 19929859 IBBZALCPNKWRGJ-LBPRGKRZSA-N 221.304 0.307 30 40 BCEB N/C(=N/O)c1ccc(N2CCSCC2)nc1 20257343 DYEWIHIBWWIDAM-UHFFFAOYSA-N 238.316 0.729 30 40 BCEB NC(N)=N/N=C\c1c(Cl)nc2n1CCS2 31861607 FJHASOKORXRLTI-JYOAFUTRSA-N 244.711 0.250 30 40 BCEB C=C(C)CN1CCN(CC(=O)N(C)C)CC1 48343679 XFIIUZLDTKPHNX-UHFFFAOYSA-N 225.336 0.268 30 40 BCEB CCN(CC/N=C(\N)N[C@H](C)COC)C(C)C 72272567 GHUHVJHQWMARHI-LLVKDONJSA-N 244.383 0.656 30 40 BCEB CCC[C@H]1CN(CC#N)CCN1CC#N 79058973 QGISXUSNIPZFPD-NSHDSACASA-N 206.293 0.820 30 40 BCEB CC1(C)OC[C@@H]([C@@H](O)[C@@H]2C=CC(=O)S2)O1 8665861 PIBIEMXUMLFSFB-ACLDMZEESA-N 230.285 0.697 30 40 BCEB O=c1[nH]cc(/N=C\c2ccccc2F)c(=O)[nH]1 17106226 XGLLKIQCXRJKRG-ACAGNQJTSA-N 233.202 0.953 30 40 BCEB C#CCNC1CN(C(=O)OC(C)(C)C)C1 70906094 VFYYZZALLFLCGP-UHFFFAOYSA-N 210.277 0.829 30 40 BCEB CN(C)C1CCN(N(O)CCC=O)CC1 238322610 BFBAJIPOVVHBHU-UHFFFAOYSA-N 215.297 0.208 30 40 BCEB C=CCOC[C@H]1NCCc2c1nnn2CC 306141560 WAOCFAVJNDLPOZ-SECBINFHSA-N 222.292 0.687 30 40 BCEB C[C@@H]1CCCCN1CC(=O)NCCC#N 12895932 SDUAWJKIWWVWGL-SNVBAGLBSA-N 209.293 0.891 30 40 BCEB COCCN(CCC#N)S(=O)(=O)CC(C)C 70988736 FOSKOGVXOGQVBG-UHFFFAOYSA-N 248.348 0.834 30 40 BCEB CN1CCN(C(=O)c2ccc(C#N)cn2)CC1 71372519 VPOZBLRJNJAONZ-UHFFFAOYSA-N 230.271 0.341 30 40 BCEB in-vitro C=CCn1nc(Br)nc1NN 95094192 CBVLGBWGVDMVQL-UHFFFAOYSA-N 218.058 0.512 30 40 BCEB CC1(C)CC(=O)C(=CCNCCCO)C(=O)C1 95887395 YWKKRMRZDXWGFG-UHFFFAOYSA-N 239.315 0.843 30 40 BCEB C[C@@H]1CC(=O)C=C(Nc2nonc2N)C1 96837525 QSFHIGZXGIELSE-YFKPBYRVSA-N 208.221 0.947 30 40 BCEB C/C(=N/NC(N)=S)c1c(O)cc(C)oc1=O 100066761 SHANQDPCTIFJEZ-WZUFQYTHSA-N 241.272 0.211 30 40 BCEB COC[C@H](C)N/C(N)=N/Cc1ccco1 161481429 WYIPCOVOSNMLSC-QMMMGPOBSA-N 211.265 0.719 30 40 BCEB COC(=O)c1cccc(B2OCCCO2)c1 1857795712 APSGWMCVRPVUGQ-UHFFFAOYSA-N 220.033 0.605 30 40 BCEB CCOC(=O)[C@@H](C#N)[n+]1ccc(C)cc1 6403269 DOYJPBDLNDQOBL-SNVBAGLBSA-N 205.237 0.910 30 40 BCEB C=CCN1CCN(C(=O)N2CCOCC2)CC1 58210652 BSKJPCAVJYOWFS-UHFFFAOYSA-N 239.319 0.242 30 40 BCEB N#C[C@@H]1CNC[C@@]12C(=O)Nc1ccccc12 83255180 OWISKWPQNNOZGG-PRHODGIISA-N 213.240 0.619 30 40 BCEB in-vitro CN(C)c1ccc(/C=N/NC(N)=S)o1 409000955 OBOADXGKYGVLNL-BJMVGYQFSA-N 212.278 0.513 30 40 BCEB C=CCn1c([C@H]2CCCO2)nn(C)c1=O 585650593 CBSZJEHEMCEGFM-MRVPVSSYSA-N 209.249 0.619 30 40 BCEB CCN1CCC[C@@H](CN/C(N)=N/CCOC)C1 58184854 PSVGIASKSRJYJP-NSHDSACASA-N 242.367 0.269 30 40 BCEB Cn1nc(C#N)c2c1CN([C@@H]1CCOC1)CCC2 96254404 AZVONTFXOHGLRG-SNVBAGLBSA-N 246.314 0.829 30 40 BCEB C[C@H]1C[C@H]2OC(=N)[C@@]1(C#N)C2(C#N)C#N 100672449 LVPLGJCWQLAVSY-PJKMHFRUSA-N 200.201 0.946 30 40 BCEB C/C(=N/N)c1c(O)c2ccccc2n(C)c1=O 104815837 QWHQMWSWCLGICH-AUWJEWJLSA-N 231.255 0.927 30 40 BCEB CS(=O)(=O)[C@@H]1CC[C@](C#N)(CO)C1 217933729 HSWMIDUQUQQRMD-SFYZADRCSA-N 203.263 0.086 30 40 BCEB C#CC1(N[S@](=O)C(C)(C)C)COC1 575598495 HLIVYWOLPVBMOA-CYBMUJFWSA-N 201.291 0.440 30 40 BCEB C=CCn1ccn(CC(=C)C)c(=O)c1=O 1888854612 IAPKEDSDEDUFAS-UHFFFAOYSA-N 206.245 0.772 30 40 BCEB C[C@@H]1CCCN(CC(=O)NCCC#N)C1 27342003 MWRIKHFZWASYHL-SNVBAGLBSA-N 209.293 0.748 30 40 BCEB NC(=S)N/N=C\c1cnn(-c2ccccc2)n1 95938753 CKGXRYRHATWPKA-SDQBBNPISA-N 246.299 0.434 30 40 BCEB N#Cc1ccccc1N/C=C1/C=NNC1=O 100438582 VNZSZIQXNQUOOD-TWGQIWQCSA-N 212.212 0.970 30 40 BCEB O=C(O)Cn1c[n+](CC(=O)O)c2ccccc21 3267926 OZJQCPQLYNUHIB-UHFFFAOYSA-O 235.219 0.098 30 40 BCEB Cc1cc(C)nc(/N=C(\N)NC[C@H]2CCCO2)n1 13610680 XYBKVXDRNYJIDD-SNVBAGLBSA-N 249.318 0.808 30 40 BCEB O=c1ccn(C/C=N/Cc2ccccc2)c(=O)[nH]1 36293362 XLZXHBWDRRVGEH-VGOFMYFVSA-N 243.266 0.808 30 40 BCEB C=CCNC(=O)CN1CCO[C@H](CC)C1 69415082 XKKLKNYWWBJFMW-SNVBAGLBSA-N 212.293 0.399 30 40 BCEB c1cn([C@@H]2CCCN(C[C@H]3CO3)C2)cn1 110751694 RATGRHCNHVZZBP-MNOVXSKESA-N 207.277 0.919 30 40 BCEB COCCN/C(N)=N/CCc1ccc(F)cc1 195529763 NCINCCKDERFRFC-UHFFFAOYSA-N 239.294 0.919 30 40 BCEB O=C1C[C@@H](C(=O)/C=C/c2ccco2)C(=O)N1 604970821 BERSEBSQLAFBMZ-RTMURIBGSA-N 219.196 0.525 30 40 BCEB N#Cc1cccnc1NCCNC(=O)NC1CC1 42933329 IEIPGUOTFUQJRM-UHFFFAOYSA-N 245.286 0.827 30 40 BCEB N#Cc1ncn(Cc2cn3ccsc3n2)n1 60364505 UPDSVJITCPXEHW-UHFFFAOYSA-N 230.256 0.907 30 40 BCEB CO[C@H](C)/C(N)=N/O[C@@H](C)C(=O)NC(C)C 72311174 HHEWPLHRLBGCKQ-SFYZADRCSA-N 231.296 0.223 30 40 BCEB CCOC(=O)/C(Cc1ccncn1)=N/O 104060476 DTOCWZKRROVNGQ-XYOKQWHBSA-N 209.205 0.412 30 40 BCEB CC(=O)c1cccc(N/N=C(/C#N)C(N)=O)c1 54684 AVUUMEKNKPTOJD-GDNBJRDFSA-N 230.227 0.666 30 40 BCEB CCOC(=O)[C@H](C#N)NC(=O)C(F)(F)F 2206319 ZZVJBRBCDHCNHS-BYPYZUCNSA-N 224.138 0.120 30 40 BCEB CCN[C@]1(C#N)C(=O)Nc2ccccc21 20479723 OKXITINTWLUKLJ-NSHDSACASA-N 201.229 0.967 30 40 BCEB N=C(N)N/N=C\c1cccc([N+](=O)[O-])c1 31342773 JHQBXISEDNTZOP-WZUFQYTHSA-N 207.193 0.412 30 40 BCEB C#CCO[C@@H](C(=O)OC)c1cccnc1 96511266 SQALNAHBUAWPMS-SNVBAGLBSA-N 205.213 0.946 30 40 BCEB COc1ccc(S(=O)(=O)N(C)C)cc1C#N 218291694 JKDYGPKROFAZEA-UHFFFAOYSA-N 240.284 0.817 30 40 BCEB C=CCOC(C(=O)OCC)C(=O)OCC 221436904 XNJCMEWQWRYLFD-UHFFFAOYSA-N 216.233 0.684 30 40 BCEB CCCN(CCC)c1nc(N)nc(C#N)n1 4743555 SIHSMDOMZJDPSN-UHFFFAOYSA-N 220.280 0.952 30 40 BCEB C=CCN1C[C@@H](C(N)=O)Oc2ccccc21 7718875 KMUQDOYYTLERCO-NSHDSACASA-N 218.256 0.925 30 40 BCEB Cc1cc(=O)[nH]c(NN[C@H](C#N)c2ccco2)n1 17219215 DOORNDGPAREHLQ-MRVPVSSYSA-N 245.242 0.853 30 40 BCEB CC/N=C(/NCC)NCCOC[C@@H]1CCOC1 69655996 DBAWMAJQGCQEDU-LLVKDONJSA-N 243.351 0.615 30 40 BCEB CCCN/C(N)=N/CCCn1cc(C)cn1 71847268 ZBAOXEIEWHTLRB-UHFFFAOYSA-N 223.324 0.896 30 40 BCEB Cc1c(S(C)(=O)=O)sc(N)c1C#N 96532203 GQVWRFWXFZAXCI-UHFFFAOYSA-N 216.287 0.914 30 40 BCEB COc1ccc(-c2[nH]c(=O)[nH]c(=O)c2C#N)cc1 3177002 FOMDCNKDJGVZNF-UHFFFAOYSA-N 243.222 0.610 30 40 BCEB CCc1n[nH]c(=O)n1/N=C\c1ccccc1O 5837125 SIGSHOBINRFVAZ-GHXNOFRVSA-N 232.243 0.722 30 40 BCEB COc1ccc(/C=N\NC(=N)NO)cc1 33160864 DIYFLXBCTGCZCA-WDZFZDKYSA-N 208.221 0.532 30 40 BCEB C#CCNC(=O)c1ccnc(N(C)C)c1 36393429 ORVDGQLLEAAHPE-UHFFFAOYSA-N 203.245 0.511 30 40 BCEB N#CCn1nnc2cc(C(=O)O)ccc21 77019757 HKZPBQOQZROAEH-UHFFFAOYSA-N 202.173 0.653 30 40 BCEB C#CC[C@H](NC(=O)c1ccccc1OC)C(N)=O 95441985 LPUDRJRNGOXCSF-JTQLQIEISA-N 246.266 0.302 30 40 BCEB Cc1cccc(N=C2C(=O)NC(=O)NC2=O)c1 1682469 LWVKASFDHKKJJA-UHFFFAOYSA-N 231.211 0.434 30 40 BCEB CC12CN3CCN(C1)CC(C)(C3)C21CO1 22034947 WXLMIOJZYIZZOX-UHFFFAOYSA-N 208.305 0.413 30 40 BCEB CC(C)C12CN3CCN(CC(C3)/C1=N/O)C2 22917382 LMHINNNBCHWPEB-QBFSEMIESA-N 223.320 0.720 30 40 BCEB CCS(=O)(=O)NCc1ccc(C#N)cc1 48279683 NOCQLMJLDMNGJZ-UHFFFAOYSA-N 224.285 0.998 30 40 BCEB CS(=O)(=O)OC1CN(Cc2ccccc2)C1 66331948 DLINBPPEFVOWIE-UHFFFAOYSA-N 241.312 0.847 30 40 BCEB CC(CO)(CO)C(=O)OCc1cccc(C#N)c1 95444024 BCRGJNNXAPYMMN-UHFFFAOYSA-N 249.266 0.592 30 40 BCEB CC(C)CS(=O)(=O)N1CCOC[C@H]1C#N 96428487 JCAWKNVEDVZLSG-SECBINFHSA-N 232.305 0.197 30 40 BCEB N#C[C@@]1(CO)COCCN1c1ccccc1 247752371 UEGJONKALREDJU-GFCCVEGCSA-N 218.256 0.778 30 40 BCEB COc1cc(/C=N/N)c(OC)cc1/C=N/N 6169910 FICSPSOIKYYHRL-ACFHMISVSA-N 222.248 0.289 30 40 BCEB C#CCNC(=O)c1c(C)nsc1NC 27990880 VERDJLFXRNQDRD-UHFFFAOYSA-N 209.274 0.856 30 40 BCEB N#CCN(CC#N)S(=O)(=O)c1cccs1 58330870 ZOQWMZSOIGVGKV-UHFFFAOYSA-N 241.297 0.786 30 40 BCEB CCS(=O)(=O)[C@]1(C#N)C[C@@H](CO)C[C@@H]1C 96532303 CEIDLFQRDNAGQZ-GUBZILKMSA-N 231.317 0.722 30 40 BCEB Cc1c(Br)c(C)n(N)c(=O)c1C#N 98209876 PALFUEIFGWFPDW-UHFFFAOYSA-N 242.076 0.813 30 40 BCEB N#Cc1cnc(N2CCNC(=O)C2)c(Cl)c1 263714049 AAVYAZYOYLZBTG-UHFFFAOYSA-N 236.662 0.543 30 40 BCEB C[C@@H]1CN/C(=N/S(=O)(=O)c2ccccc2)N1 137952 QACXFUYPWIUWBS-MRVPVSSYSA-N 239.300 0.313 30 40 BCEB C=CCNC(=O)Cn1c(=O)cnc2ccccc21 3336000 VPGIIDHTOKFPOA-UHFFFAOYSA-N 243.266 0.699 30 40 BCEB Cc1cc(O)n2nc(SCC#N)nc2n1 9183819 SPBQTYJHBFOSEV-UHFFFAOYSA-N 221.245 0.754 30 40 BCEB C=CCOC(=O)c1cnc2ncnn2c1C 9926674 CSPGAQFEPKXGGZ-UHFFFAOYSA-N 218.216 0.776 30 40 BCEB C=C(C)Cn1c(=O)c2c(ncn2C)n(C)c1=O 13284608 DMWQAGFXWKNDBE-UHFFFAOYSA-N 234.259 0.010 30 40 BCEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1C 14143478 QQUZPOTWWNQTIC-UHFFFAOYSA-N 243.270 0.988 30 40 BCEB COC(=O)c1ccoc1Cn1cnc(C#N)n1 23489226 QIYPBLZSMQMQDA-UHFFFAOYSA-N 232.199 0.578 30 40 BCEB N#CCc1cc(N2CCOCC2=O)ccc1N 228958046 NDGHZLCXRSUEJO-UHFFFAOYSA-N 231.255 0.698 30 40 BCEB C[C@H]1COC(=O)/C(=N/Nc2ccccc2)N1 75485 RCKRUGGUXUFKEB-QMMMGPOBSA-N 219.244 0.947 30 40 BCEB Cn1cc(C#Cc2ccccc2)c(=O)n(C)c1=O 44790259 DYSHNSDQGVAASE-UHFFFAOYSA-N 240.262 0.484 30 40 BCEB C[C@@H](C#N)CN(C)Cn1nc2ccccn2c1=O 58307983 WHYKQRHZMZEFCP-JTQLQIEISA-N 245.286 0.545 30 40 BCEB Nn1cnnc1N/N=C/c1ccc(C(=O)O)cc1 4724076 JQGLNQPNNDTOFK-LFYBBSHMSA-N 246.230 0.136 30 40 BCEB NC(=S)N/N=C\c1ccc(C(=O)O)cc1 5453815 SZNRQLCFVYZPMI-WZUFQYTHSA-N 223.257 0.552 30 40 BCEB CCOC(=O)C1=C(O)C(=O)[C@H](C(=O)OCC)C1 5856889 NJSXXFVJFBCKRK-ZCFIWIBFSA-N 242.227 0.514 30 40 BCEB COCCCN1CCCC[C@H]1/C(N)=N/O 70662770 AOGBHSCFFYQDBU-VIFPVBQESA-N 215.297 0.624 30 40 BCEB O[C@@H]1Cc2cccc(OC[C@@H]3CO3)c2C[C@H]1O 83331967 OAFYUCDEFSNRJA-MVWJERBFSA-N 236.267 0.285 30 40 BCEB C/N=C1/S[C@@H](C(=O)O)CC(=O)N1C 85658195 NWIDFNCGAHZMPM-NFAHRKRTSA-N 202.235 0.021 30 40 BCEB CC#CCN1CCO[C@H](CC(=O)OC)C1 89914014 BOJOFUKBKVUBBB-SNVBAGLBSA-N 211.261 0.274 30 40 BCEB O/N=C1/CCCc2c1cnc1ncnn21 100226064 IWABUBGAZKTJGR-QPEQYQDCSA-N 203.205 0.639 30 40 BCEB CS(=O)(=O)[C@H]1CC[C@@](C#N)(CO)C1 217933662 HSWMIDUQUQQRMD-JGVFFNPUSA-N 203.263 0.086 30 40 BCEB N#Cc1ccnc(SC[C@H](O)CO)c1 5940862 YRCNJFSENOABRV-MRVPVSSYSA-N 210.258 0.399 30 40 BCEB CCOC(=O)Cn1nc(C)c(C)c(C#N)c1=O 7441368 YMHZGIUIPMWDLJ-UHFFFAOYSA-N 235.243 0.295 30 40 BCEB C=CCCC(=O)NC[C@](C)(O)COC 70643752 HWGFMGDWOCUSMN-JTQLQIEISA-N 201.266 0.466 30 40 BCEB NC(=S)N/N=C\c1nc(=O)[nH]c2ccccc12 5104214 SLSPQBIRBVWLRV-XGICHPGQSA-N 247.283 0.090 30 40 BCEB CCn1cc(C#N)c(=O)n(C[C@H]2CCCO2)c1=O 73315026 RQTUEKMMMZMCJZ-SNVBAGLBSA-N 249.270 0.081 30 40 BCEB COC(=O)c1cc(C#N)cc(CC(=O)O)c1 95764709 JJBOEQKJPJJOAV-UHFFFAOYSA-N 219.196 0.972 30 40 BCEB O=C1C(O)=C(c2ccccc2)NS1(=O)=O 96517480 NSLLEYXJXYMQHG-UHFFFAOYSA-N 225.225 0.373 30 40 BCEB C=CCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21 138300 ZIPXXLLMOZRNBH-UHFFFAOYSA-N 249.237 0.815 30 40 BCEB N#Cc1ccc(/C=N/NC(N)=S)s1 6513164 JGKRSFYTHYYJNX-ONNFQVAWSA-N 210.287 0.787 30 40 BCEB in-man O=[N+]([O-])c1cnc(N=C2NCCN2)s1 31332709 GOKRGKAACKWNNZ-UHFFFAOYSA-N 213.222 0.232 30 40 BCEB C/N=C(/NC)NCC[S@](=O)c1ccccc1 76016917 QBRGSMIVIJWGMK-MRXNPFEDSA-N 239.344 0.589 30 40 BCEB COC(=O)c1ccccc1/N=N/[C@H](C#N)C(N)=O 100435738 GPDGSGCJLSVADY-ASLCJXLESA-N 246.226 0.934 30 40 BCEB COC(=O)[C@@H]1CN([C@H](C)C#N)C[C@@H](C)O1 108497056 LSEGQFPQUKVULB-HLTSFMKQSA-N 212.249 0.161 30 40 BCEB c1nncn1/N=C1/CCCc2nonc21 284316 SASMIYSVVFYMSL-WDZFZDKYSA-N 204.193 0.250 30 40 BCEB C[C@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3168817 JKMFQMQYCPQMIW-SMDDNHRTSA-N 247.294 0.852 30 40 BCEB O=C(O)C(=N\O)/C(=N/O)Nc1ccccc1 15085944 PPAVTCINPRSTRF-XFFZJAGNSA-N 223.188 0.801 30 40 BCEB N#CCCCS(=O)(=O)c1n[nH]c(C2CC2)n1 97164100 NVWPCZRTTSEMAL-UHFFFAOYSA-N 240.288 0.760 30 40 BCEB CO[C@@H]1C(=O)N(c2cccc(F)c2)[C@H]1C=O 218281459 BUIAUSBDPNBXLX-UWVGGRQHSA-N 223.203 0.755 30 40 BCEB Cc1cc(C)n(C[C@@H](C)O)c(=O)c1C#N 34420 IAASNBGDGNBVMY-SECBINFHSA-N 206.245 0.718 30 40 BCEB CCNC1=NN=C(/C(=N/OC)C(=O)O)CS1 197671 HZXISCYMBJUSMV-SDQBBNPISA-N 244.276 0.142 30 40 BCEB O=C1CN[C@@H](c2ccccc2[N+](=O)[O-])N1O 4809298 YVLWPQUUEHTKJI-SECBINFHSA-N 223.188 0.414 30 40 BCEB C[C@@H]1CC(=O)NCCN1c1ccc(C#N)cn1 71889462 PXSGVQSWJHWAJP-SECBINFHSA-N 230.271 0.668 30 40 BCEB CS(=O)(=O)O[C@H]1CN2CCC1CC2 2187394 QVEMSVFKCNTWFF-QMMMGPOBSA-N 205.279 0.057 30 40 BCEB in-vitro CN(C)/C=N/c1ccc(S(N)(=O)=O)cc1 12576627 RJGDEBOBAUVHKO-YRNVUSSQSA-N 227.289 0.555 30 40 BCEB CCOC(=O)/C(=N\O)c1csc(N)n1 17779953 BTEPYCPXBCCSDL-YHYXMXQVSA-N 215.234 0.467 30 40 BCEB in-vitro C#CCCNC(=O)CN(C)C(=O)OC(C)(C)C 70640784 FKPXMAZYZMFSPB-UHFFFAOYSA-N 240.303 0.993 30 40 BCEB CCOC(=O)c1cnc2c(C#N)cnn2c1N 100019437 BCYVDNDOCMQSPC-UHFFFAOYSA-N 231.215 0.360 30 40 BCEB CNc1nc2c(C)cccn2c(=O)c1/C=N/O 239898 DOTXKGHQDKOLIK-AWNIVKPZSA-N 232.243 0.853 30 40 BCEB C=C(C)Cn1ccnc1S(C)(=O)=O 76092608 DZXHMIMIWFWNKY-UHFFFAOYSA-N 200.263 0.863 30 40 BCEB O=C(c1ccncc1)N1CC[C@@H]2O[C@@H]2C1 95097615 NLPAXPDQARUXJV-VHSXEESVSA-N 204.229 0.695 30 40 BCEB C[C@@H]1C[C@H]2OC(=N)[C@@]1(C#N)C2(C#N)C#N 100672448 LVPLGJCWQLAVSY-XSSZXYGBSA-N 200.201 0.946 30 40 BCEB N#CCn1nnn(-c2ccccc2Cl)c1=O 10198274 PPUVWYJCYWNDTN-UHFFFAOYSA-N 235.634 0.606 30 40 BCEB C#CCCN1CCN(c2cc(C)nc(N)n2)CC1 49432291 ICLDQVKOTNIUQL-UHFFFAOYSA-N 245.330 0.513 30 40 BCEB COc1ccccc1N/C(=N\O)c1nonc1N 5128554 WUWSOEPPVSMCFB-UHFFFAOYSA-N 249.230 0.908 30 40 BCEB CCOC(OCC)/C(C)=N/NC(N)=S 5574076 DSLNLFNHXKPNBN-UXBLZVDNSA-N 219.310 0.595 30 40 BCEB CS(=O)(=O)OC[C@H]1COc2ccccc2O1 5640906 DKZOUTWWMFKQGK-MRVPVSSYSA-N 244.268 0.803 30 40 BCEB COc1cccc(/C=N\NC(=N)NO)c1 31772006 MCJKWMPWVUMPHE-WDZFZDKYSA-N 208.221 0.532 30 40 BCEB C=CCNC(=O)NCCn1nc(C)cc1C 44159035 FFZSELGSMGFBOU-UHFFFAOYSA-N 222.292 0.985 30 40 BCEB C[C@H](N)C(=O)NCc1ccccc1C#N 79420260 NBTUFTAFXYZUDO-QMMMGPOBSA-N 203.245 0.522 30 40 BCEB COCCn1cc(Nc2cnc(C#N)cn2)cn1 83647176 GSPVAERIKDGHLY-UHFFFAOYSA-N 244.258 0.935 30 40 BCEB CC(C)Cc1c(N)cc(C#N)n1CC(N)=O 225857250 ABUGGGJOYZTOAQ-UHFFFAOYSA-N 220.276 0.626 30 40 BCEB COc1cccc(/C(O)=N/c2nn[nH]n2)c1 8494411 IEZQKDIWDPSWKH-UHFFFAOYSA-N 219.204 0.845 30 40 BCEB O=C(NC[C@H]1CCCO1)c1ccc(/C=N/O)nc1 13123447 CBNJCZLIBCNXFP-LBMJDHPKSA-N 249.270 0.799 30 40 BCEB C/C(=N\O)C(=O)NCCC[N+](C)(C)C 13662078 GNBPSDDCQDRGNF-UHFFFAOYSA-O 202.278 0.049 30 40 BCEB Cn1cc(-c2nc(C(=O)NCC#N)cs2)cn1 58405159 JTMFPLSXMICBPC-UHFFFAOYSA-N 247.283 0.797 30 40 BCEB CC#CCN1C(=O)N[C@]2(CCSC2)C1=O 95961138 VOCMCDYFRDHMHH-JTQLQIEISA-N 224.285 0.437 30 40 BCEB C=CCNC(=O)N[C@@H]1C[C@H](OCC)[C@@H]1OC 108334641 SYBIAHKRMJJRCN-KXUCPTDWSA-N 228.292 0.664 30 40 BCEB C[C@@]1(c2ccccc2)NC(=O)N(CC#N)C1=O 3460085 AASPAOJZNHOWBS-LBPRGKRZSA-N 229.239 0.977 30 40 BCEB C=C(C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 5613169 LPKSHNBLTJDYJV-QMMMGPOBSA-N 217.290 0.208 30 40 BCEB COCCn1c(O)cc(C)c(C#N)c1=O 11765555 WJWHGLNUYRGFQF-UHFFFAOYSA-N 208.217 0.380 30 40 BCEB C#CCC(C)(C)OC[C@H](O)CN1CCOCC1 28295226 ZRILRZFHEHGZJH-GFCCVEGCSA-N 241.331 0.498 30 40 BCEB Cn1nnnc1Sc1nccnc1C#N 54380463 PKFWEDZBTHTVFE-UHFFFAOYSA-N 219.233 0.023 30 40 BCEB C=CCO[C@H](C)C(=O)N[C@H]1CCc2nccn2C1 65474518 NRTMPUODMLLSDC-MNOVXSKESA-N 249.314 0.905 30 40 BCEB COCC/N=C(/N)NC[C@H](C)CN1CCCC1 66245603 PQWUSBSPVVSAJN-NSHDSACASA-N 242.367 0.269 30 40 BCEB N/C(=N\O)[C@@H]1CC(=O)N(C2CCCCC2)C1 98210997 BYGWOUDARMEKNF-MRVPVSSYSA-N 225.292 0.914 30 40 BCEB CCS(=O)(=O)[C@H]1C[C@]1(C#N)COC 217965808 JMWINHGZGMELAN-YUMQZZPRSA-N 203.263 0.350 30 40 BCEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)NC1=O 2628594 NBPPTCRAKRHCOX-NSHDSACASA-N 215.212 0.613 30 40 BCEB in-vitro NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1O 4465078 MJMFGGYKUSTJSO-WMZJFQQLSA-N 240.244 0.468 30 40 BCEB N#Cc1cccnc1N1CCC[C@@H]1CO 42434693 RWYAIDDPDAVVPR-SNVBAGLBSA-N 203.245 0.914 30 40 BCEB C=C(Cl)CN1CCN(C(=O)COC)CC1 47996723 OCAZRTOLLSTNOH-UHFFFAOYSA-N 232.711 0.530 30 40 BCEB C[N+](C)(CCO)CC(=O)Nc1ccccc1 94992712 RVRKSDXSRYKPQP-UHFFFAOYSA-O 223.296 0.694 30 40 BCEB O=[N+]([O-])c1ccc(O)c(/C=N/n2cnnc2)c1 38168835 XLWQINDECVZCLQ-UUILKARUSA-N 233.187 0.774 30 40 BCEB N#Cc1ncn(CC[S@@](=O)c2ccccc2)n1 44030532 FMYAMGYUIGXQBQ-KRWDZBQOSA-N 246.295 0.958 30 40 BCEB CCCCC[C@@]1(C=O)C(=O)NC(=O)N1C 2041860 FBCWCFINBMETSS-SNVBAGLBSA-N 212.249 0.686 30 40 BCEB N#Cc1ccc(OCC(=O)N2CCOCC2)cc1 3223346 GLIZWIRILDBBLF-UHFFFAOYSA-N 246.266 0.796 30 40 BCEB C=C(C)C(=O)N[C@@]1(C)CCS(=O)(=O)C1 5613177 MEZXUNREUHZIFI-VIFPVBQESA-N 217.290 0.256 30 40 BCEB Cc1cc(=O)[nH]c(N/N=C/c2cccn2C)n1 8691852 GLYPNWYSBOTTMJ-KPKJPENVSA-N 231.259 0.863 30 40 BCEB CCCNC(=O)CC/N=C(/N)NC(C)(C)C 52044774 XTCCLTSNNBFZQW-UHFFFAOYSA-N 228.340 0.606 30 40 BCEB C=CCNC(=O)[C@@H](N)Cc1ccccc1 55368292 TYTCVQJAYRXBGR-NSHDSACASA-N 204.273 0.859 30 40 BCEB C=CCNC(=O)N(C)Cc1nccn1C 92760076 ZHZKPJGEAWEHPV-UHFFFAOYSA-N 208.265 0.748 30 40 BCEB C[C@@H]1CCCN(CC/N=C(/N)NC2CC2)C1 252509804 YWAZJGZKQSHPAC-SNVBAGLBSA-N 224.352 0.785 30 40 BCEB C[C@@H](O)CNS(=O)(=O)c1ccc(C#N)cc1 35119268 DKHKSAKIXCOKGU-MRVPVSSYSA-N 240.284 0.217 30 40 BCEB C#CCOC(=O)c1sccc1-n1cnnn1 58692322 TVAFUYZGFSYNMG-UHFFFAOYSA-N 234.240 0.514 30 40 BCEB N#Cc1ccc(N[C@H]2CCc3ncnn3C2)nc1 69454361 MZTHTIUAPPTPAG-JTQLQIEISA-N 240.270 0.972 30 40 BCEB C=C(C)CNC(=S)NN1CCN(C)CC1 6262227 GMCRAQQTIFSTKG-UHFFFAOYSA-N 228.365 0.189 30 40 BCEB CCCCn1c(SCC#N)n[nH]c1=O 8248589 WWWCQVAXGQRZAD-UHFFFAOYSA-N 212.278 0.987 30 40 BCEB NC(=S)N/N=C/c1nc(O)nc2ccccc12 16970731 SLSPQBIRBVWLRV-LFYBBSHMSA-N 247.283 0.503 30 40 BCEB C[N+](C)(C)C/C=N\N=C/C[N+](C)(C)C 17148029 WGXHNZVEFPKYJI-OXAWKVHCSA-N 200.330 0.455 30 40 BCEB C=CCNC(=O)[C@@H]1CC(=O)N(c2cnn(C)c2)C1 96192238 KKKARQJASWHREL-SECBINFHSA-N 248.286 0.075 30 40 BCEB NC(=S)N/N=C1\C[C@@H]2CC[C@@H]1[C@@H]2C(=O)O 217898476 DTAKHULUYVXTBT-IFGKTRFYSA-N 227.289 0.306 30 40 BCEB CC(=O)Oc1ccc(/C=N\NC(N)=S)nc1 5085833 NXYPCAZJCPMVNA-QCDXTXTGSA-N 238.272 0.174 30 40 BCEB CCOC(=O)CSc1ncc(C#N)c(N)n1 7695597 YSLQQNBRVLBLCM-UHFFFAOYSA-N 238.272 0.586 30 40 BCEB N#C/N=C\N1CCN(c2ccccn2)CC1 17105995 ADKBIMYTGIGGAS-RAXLEYEMSA-N 215.260 0.713 30 40 BCEB N#Cc1ccc(N2CCN(CCO)CC2)c(F)c1 36886754 JPWMPKOAQAPVHQ-UHFFFAOYSA-N 249.289 0.812 30 40 BCEB C=CCn1c(C)nnc1SCCC(N)=O 39985675 BDJILCMMSFWHKN-UHFFFAOYSA-N 226.305 0.740 30 40 BCEB CN(C)S(=O)(=O)c1ccc(OCC#N)cc1 76107504 XIQDIRRJSZVNEC-UHFFFAOYSA-N 240.284 0.839 30 40 BCEB CC(C)(O)C(C)(C)OB(O)c1ccccc1C#N 197901982 DNFNYWRUPIBNMQ-UHFFFAOYSA-N 247.103 0.812 30 40 BCEB C=CCNC(=O)C(=O)NCCc1ccccn1 408707627 LEAWIYLKTKZXSX-UHFFFAOYSA-N 233.271 0.043 30 40 BCEB NC(=S)N/N=C\c1ccc([N+](=O)[O-])s1 4467403 ASTVIOLHJJWJMJ-BAQGIRSFSA-N 230.274 0.823 30 40 BCEB C/N=c1\nc(C/C(C)=N/OC)[nH]s1 17696936 ZMOHDRFMNQLORT-BJMVGYQFSA-N 200.267 0.567 30 40 BCEB CC(C)/N=C(\O)c1nccnc1C(=O)O 82066607 YGUWFBPBECUEQL-UHFFFAOYSA-N 209.205 0.888 30 40 BCEB C[C@H](O)CN1CCN(CCC#N)C[C@H]1C 106844070 RFXFFUDVOWXMOT-MNOVXSKESA-N 211.309 0.287 30 40 BCEB N#Cc1ccc2c(c1)nc(N)n2CCO 675082032 RFBZLGBAUQYRFO-UHFFFAOYSA-N 202.217 0.482 30 40 BCEB CCc1nnc(S)n1/N=C/c1cnn(C)c1 2733920 NPRYQUBLHBQPOX-VZUCSPMQSA-N 236.304 0.745 30 40 BCEB C[S@](=O)c1nsc([S@](C)=O)c1C#N 5328534 CTONUQCYVPRSER-CHWSQXEVSA-N 234.327 0.490 30 40 BCEB Cc1ccc(N/N=C2\C(=N)NN=C2N)cc1 18101888 LTXPTEHDYDGWHR-UHFFFAOYSA-N 216.248 0.616 30 40 BCEB C[C@H](NC(=O)Nc1ccc(C#N)cc1)C(N)=O 58441888 PHVZTFCIDNVGGM-ZETCQYMHSA-N 232.243 0.554 30 40 BCEB N#Cc1cccc(SCCS(N)(=O)=O)c1 95412699 SFQJAXMMAYMOSV-UHFFFAOYSA-N 242.325 0.939 30 40 BCEB COc1cc([N+](=O)[O-])ccc1C(=O)NO 160109504 PPMWCGOPRLPHEW-UHFFFAOYSA-N 212.161 0.722 30 40 BCEB CC#CCn1c(C)cn2nncc2c1=O 1888844003 MYLSXYPPCNSYNT-UHFFFAOYSA-N 202.217 0.223 30 40 BCEB OCC(CO)(CO)/N=C/c1c[nH]c2ccccc12 1500840 OZMMJXNKASOQEC-GIDUJCDVSA-N 248.282 0.303 30 40 BCEB CCOC(=O)c1cnn(CCC#N)c1N 8253108 LHWXEAUTYKWYFJ-UHFFFAOYSA-N 208.221 0.556 30 40 BCEB in-vitro C=CCc1c(C)nc(N2CCN(C)CC2)[nH]c1=O 13611843 HUOGCAWMJNXGMW-UHFFFAOYSA-N 248.330 0.559 30 40 BCEB C[C@@H]1CN(CC(=O)NCCC#N)C[C@@H](C)O1 27269780 JXYPISKRLWKQBQ-NXEZZACHSA-N 225.292 0.125 30 40 BCEB O=C(NCC#CCN1CCOCC1)c1ccco1 75164859 LCMVFTOKQFMNCI-UHFFFAOYSA-N 248.282 0.345 30 40 BCEB N#CCN(CC#N)[C@@H]1/C(=N\O)[C@@H]2CC[C@@H]1C2 100964823 HIBBLMZYDSIZLI-RFEOSMIWSA-N 218.260 0.964 30 40 BCEB CCNC(=O)[C@H]1CCCN([C@H](C)C#N)C1 108467779 JENRPFJCCUDVLB-ZJUUUORDSA-N 209.293 0.747 30 40 BCEB Cc1ccn(CC[C@@H]2CCOC2=O)c(=O)c1C#N 163867283 WXSZGDYVSNFUCV-SNVBAGLBSA-N 246.266 0.982 30 40 BCEB C=CCCC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)C1 227607094 AIIOPPHQAJZATC-UTLUCORTSA-N 213.277 0.201 30 40 BCEB C#C[C@@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O 242728133 YUUGMKJVMRILGT-HQJQHLMTSA-N 225.244 0.988 30 40 BCEB C=CC[C@](C#N)(NC(C)=O)C(=O)OCC 2042703 XDTDKHLOTPVRKN-SNVBAGLBSA-N 210.233 0.524 30 40 BCEB C=C(C)C(=O)OC[C@H](O)C[N+](C)(C)C 2156491 RUYKUXOULSOEPZ-SECBINFHSA-N 202.274 0.173 30 40 BCEB COc1cccc(C/C(N)=N/O)c1OC 6174836 MYGYODAJRWQLDF-UHFFFAOYSA-N 210.233 0.993 30 40 BCEB CCn1ccnc1S(=O)(=O)CCCC#N 95997307 FNRBNZJHQSTONE-UHFFFAOYSA-N 227.289 0.980 30 40 BCEB CCOC(=O)[C@@H]1CCN(CC#N)C(=O)C1 575447523 QLQKFOHHQZOCBT-MRVPVSSYSA-N 210.233 0.312 30 40 BCEB NCC#CCOc1ccccc1C(N)=O 618254175 YKZXXVBLUTXUTG-UHFFFAOYSA-N 204.229 0.126 30 40 BCEB N#CCCn1nc(C(N)=O)c2ccccc2c1=O 24989729 QNEHFYLJYJOZHJ-UHFFFAOYSA-N 242.238 0.409 30 40 BCEB C=CCNC(=O)Cn1cnc([N+](=O)[O-])c1 25044932 AYMCSRGTULVQAU-UHFFFAOYSA-N 210.193 0.094 30 40 BCEB CCN1CC[C@@H](COS(C)(=O)=O)C1 39320976 WMYXUONJISVSQZ-MRVPVSSYSA-N 207.295 0.304 30 40 BCEB O=C1C=CS(=O)(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12 45027590 HCYFTSHSTLAQCI-WPYKOPORSA-N 210.254 0.688 30 40 BCEB Cc1cc(O)n(CCCO)c(=O)c1C#N 100615061 GZMOOAWIQTUNFT-UHFFFAOYSA-N 208.217 0.116 30 40 BCEB COC(=O)c1ccc(C#CC(C)(C)O)nc1 105965671 SXDSLNHGZJUDLB-UHFFFAOYSA-N 219.240 0.991 30 40 BCEB C=CCCC(=O)N1CCN(CC(=O)OC)CC1 195571289 HOXLPTDANWUBRS-UHFFFAOYSA-N 240.303 0.270 30 40 BCEB CONC(=O)COc1ccc(C#N)cc1 9364070 XVLIZLDWSIXTKR-UHFFFAOYSA-N 206.201 0.615 30 40 BCEB C#CCNC(=O)[C@]1(C)Cc2ccccc2C(=O)O1 12973763 YICKEBIEWHCBTC-AWEZNQCLSA-N 243.262 0.908 30 40 BCEB N#CCCn1cnc2ncccc2c1=O 23400505 KZUILNGOQHRQRB-UHFFFAOYSA-N 200.201 0.705 30 40 BCEB C#CCNC(=O)CNc1nc2ccccc2o1 50932560 CKEWJMLMBSWICU-UHFFFAOYSA-N 229.239 0.989 30 40 BCEB C[C@@H](O)CN1CCC(CN(C)CCC#N)CC1 69896969 QPNLROHSPJJGOY-GFCCVEGCSA-N 239.363 0.925 30 40 BCEB O=C1Oc2ccc(F)cc2C(=O)[C@H]1[N+](=O)[O-] 604221765 PPHRLNJREFWLFE-SSDOTTSWSA-N 225.131 0.573 30 40 BCEB CCNC(=O)C[C@H]1S/C(=N\C)N(C)C1=O 12377711 QSOXZMNAPYMXPD-AKIGOBDWSA-N 229.305 0.072 30 40 BCEB N#CCN1CCC(O)(c2cccnc2)CC1 13566192 HZYJIPLUHZNFMQ-UHFFFAOYSA-N 217.272 0.889 30 40 BCEB C=CCCC(=O)N1CCOC[C@@H]1CC(=O)O 87506535 OLVRBQGWXBYLJT-VIFPVBQESA-N 227.260 0.655 30 40 BCEB CNc1cccnc1/C=N\NC(N)=S 5438965 PRSZSMVFSUELRT-XGICHPGQSA-N 209.278 0.290 30 40 BCEB N#CCOC(=O)c1cncc(C(=O)OCC#N)c1 6219727 QOJBFRMHAHHLQE-UHFFFAOYSA-N 245.194 0.442 30 40 BCEB COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 6590181 SBJFZFQXBMQJJT-UHFFFAOYSA-N 234.255 0.969 30 40 BCEB CO[C@H]1C(=O)N(c2cccc(F)c2)[C@H]1C=O 218281392 BUIAUSBDPNBXLX-VHSXEESVSA-N 223.203 0.755 30 40 BCEB Cc1cc(C)n(CCCO)c(=O)c1C#N 4307381 TZKABXGARWOHSE-UHFFFAOYSA-N 206.245 0.719 30 40 BCEB C[C@H]1CC(=O)N=C(SC[C@@H]2CO2)N1 6795616 JQYMBOIPYQTEBR-WDSKDSINSA-N 200.263 0.383 30 40 BCEB Cc1cc(N2CCN(C)CC2)ncc1/C=N/O 72223592 VMNAZKCBQGFZBD-NTEUORMPSA-N 234.303 0.950 30 40 BCEB COc1cc(/C(N)=N\N)cc(OC)c1OC 88383585 RBLAIVKSGXZFFZ-UHFFFAOYSA-N 225.248 0.291 30 40 BCEB C#CCNC(=O)c1ccnc(O[C@@H]2CCOC2)c1 184754741 PCDYANKTIZZIMO-LLVKDONJSA-N 246.266 0.612 30 40 BCEB C[C@@H](CC#N)NCCC1CS(=O)(=O)C1 379651792 FWHPBVUIOWUZDK-QMMMGPOBSA-N 216.306 0.313 30 40 BCEB C#CCNC(=O)CN1CCc2ccccc21 7348303 DQJCCUFVBSJAIQ-UHFFFAOYSA-N 214.268 0.799 30 40 BCEB O=C(ON1C(=O)CCC1=O)c1ccc(O)cc1 100006687 VNYWLZQNCWMIQP-UHFFFAOYSA-N 235.195 0.613 30 40 BCEB in-vitro N#CCC(=O)Nc1ccc(C(=O)OCCO)cc1 25388669 KDDLWPGTIFEKAM-UHFFFAOYSA-N 248.238 0.688 30 40 BCEB C=CCN(CC(=O)NC(N)=O)Cc1ccccc1 27775750 WQNYGVXRUKPSMV-UHFFFAOYSA-N 247.298 0.870 30 40 BCEB N#Cc1cc(F)ccc1NCCc1n[nH]c(=O)[nH]1 81008090 MMGHDQPCPALQMK-UHFFFAOYSA-N 247.233 0.763 30 40 BCEB C=CCNC(=O)N[C@@H]1CCO[C@@]2(CCOC2)C1 95457458 UVPQNJFFHVNDSV-PWSUYJOCSA-N 240.303 0.810 30 40 BCEB C=CCNC(=O)C(=O)Nc1sccc1C#N 96998685 OOGRQVFPTMTKMA-UHFFFAOYSA-N 235.268 0.860 30 40 BCEB C#CCCCC(=O)ON1C(=O)CCC1=O 116884977 CXSSWEBEHUYETJ-UHFFFAOYSA-N 209.201 0.397 30 40 BCEB in-vitro Cc1[nH]nc(NCC2(C)COC2)c1C#N 333551775 PJRZTOJYCZAKIA-UHFFFAOYSA-N 206.249 1.038 30 40 BCEB C#C[C@@H](C)OC(=O)c1ccc2nncn2c1 98015908 MHCBHLQXYRYDKS-MRVPVSSYSA-N 215.212 0.908 30 40 BCEB Cc1[nH]c2c(C#N)cnn2c(=O)c1Cl 101461447 YPTJLUUHWMMEPB-UHFFFAOYSA-N 208.608 0.856 30 40 BCEB COC(=O)c1ccc2nnn(CC#N)c2c1 218255785 CNNDOAFOSQEAPW-UHFFFAOYSA-N 216.200 0.741 30 40 BCEB C=CCN1CCN(c2ncc(F)cn2)CC1 273586535 FPQITLWMRAPEEJ-UHFFFAOYSA-N 222.267 0.924 30 40 BCEB C[C@H](C/N=C(/O)c1ccn(C)c1)S(N)(=O)=O 330570472 CVBUQBMRQIUXIG-SSDOTTSWSA-N 245.304 0.007 30 40 BCEB N#Cc1ccc(C(=O)OCC(=O)NC2CC2)cc1 2649742 FIPDKHHMUSIPDK-UHFFFAOYSA-N 244.250 0.994 30 40 BCEB C=CCNC(=O)c1ccc2c(c1)nnn2C 4388883 FMPKFCCCRCNEPR-UHFFFAOYSA-N 216.244 0.884 30 40 BCEB Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NO 5345129 NYFVXLRNBGZUSN-UHFFFAOYSA-N 239.187 0.347 30 40 BCEB C/C(NN(C)C)=C1\C(=O)N[C@H](C(C)C)C1=O 5733193 BYXQITZSJUALPX-FCZSHJHJSA-N 225.292 0.050 30 40 BCEB Cc1nc2[nH]c(C)c(CCC#N)c(=O)n2n1 10157058 DNSAHGFXWVNTHL-UHFFFAOYSA-N 217.232 0.491 30 40 BCEB CC[C@H]1CCCCN1C(=O)Cn1cnc(C#N)n1 14142965 JZHZIVYMICIEIT-JTQLQIEISA-N 247.302 0.941 30 40 BCEB C#CCNC(=O)COc1ccc(OC)cc1 18230980 PQXSWMNNFRVMFP-UHFFFAOYSA-N 219.240 0.823 30 40 BCEB Cc1nnc(N2CCC(O)CC2)c(C#N)c1C 24053712 UCWPQDAZXGJEKY-UHFFFAOYSA-N 232.287 0.926 30 40 BCEB Cc1ccc(/C=N\Nc2nncn2N)cc1 33395535 CPKBSUOSXJJXRR-SDQBBNPISA-N 216.248 0.746 30 40 BCEB O=C[C@H]1CC(=O)N(Cc2ccccn2)C1 95098436 PZXQEFKHDQGBDY-VIFPVBQESA-N 204.229 0.629 30 40 BCEB C[C@H]1CC(NC(=O)c2c[nH]c(C#N)c2)=NO1 95466134 QWLAVDPAKOZWJB-LURJTMIESA-N 218.216 0.738 30 40 BCEB CC#CCNC(=O)NCCC1(C)OCCO1 97115838 TXWYCHXURNLSGR-UHFFFAOYSA-N 226.276 0.462 30 40 BCEB CC[C@@H](CC#N)NC(=O)[C@@H]1CN(C)CCO1 97140574 JDPIKBJMFWFWQY-UWVGGRQHSA-N 225.292 0.125 30 40 BCEB CC#CCn1nc2c(cc1=O)COCC2 585385164 QWVPCDFIYWCWTC-UHFFFAOYSA-N 204.229 0.339 30 40 BCEB N#Cc1c[nH]nc1NC(=O)C(=O)NC1CCCC1 12323837 URLGLAZLOGUMCK-UHFFFAOYSA-N 247.258 0.279 30 40 BCEB Cc1n[nH]c(N/N=C/c2ccccn2)nc1=O 15923615 VBSLAWZEMACWRT-WUXMJOGZSA-N 230.231 0.314 30 40 BCEB C=CCN1CN[C@@H](CCSC)C1=O 20458675 WBFLBYYFXJWXHW-QMMMGPOBSA-N 200.307 0.683 30 40 BCEB C[C@@H]1C[C@@H](CO)C[C@]1(C#N)S(C)(=O)=O 110770642 REQWKYIMUGQBID-IWSPIJDZSA-N 217.290 0.332 30 40 BCEB CNC(=NCCc1cn2ccccc2n1)NC 195529775 ICSMGLJJKIKDDL-UHFFFAOYSA-N 231.303 0.672 30 40 BCEB C[C@H]1CC(=O)N=C(SCCOCCC#N)N1 6795614 RVPDOGWILFQHHU-QMMMGPOBSA-N 241.316 0.914 30 40 BCEB CC(=O)O[C@@](C)(C#N)[C@@](C)(C#N)OC(C)=O 16890839 ODMLQGXZVITTTE-AOOOYVTPSA-N 224.216 0.677 30 40 BCEB CS(=O)(=O)[C@H](C#N)C(=O)c1ccco1 88300601 MFDVKJCTNRJCIC-SSDOTTSWSA-N 213.214 0.399 30 40 BCEB C=CCN1C[C@@H]2CN(C(=O)[C@H]3C[C@H]3C)C[C@@H]2C1=O 96080636 UBVZDNMBGQUGHN-WYUUTHIRSA-N 248.326 0.745 30 40 BCEB CCOC(=O)[C@]1(C#N)C[C@H]1CS(=O)(=O)CC 96525622 UEKWAUOGHTVSJX-WPRPVWTQSA-N 245.300 0.514 30 40 BCEB COC(=O)[C@@](C)(O)CNc1ccc(C#N)cn1 97146549 JFRNQMCALJVSHD-NSHDSACASA-N 235.243 0.289 30 40 BCEB COc1cc(C#N)ccc1N1CCOCC1=O 228950168 LZUPUCWJDUTECL-UHFFFAOYSA-N 232.239 0.930 30 40 BCEB CC1=CC[C@H]([C@@]2(C)CC(C(N)=O)=NO2)CC1=O 12416785 LJCXMPYSHPLXJA-QPUJVOFHSA-N 236.271 0.932 30 40 BCEB N#Cc1ncn(CC[S@](=O)c2ccccc2)n1 44030530 FMYAMGYUIGXQBQ-QGZVFWFLSA-N 246.295 0.958 30 40 BCEB CCN(CC)C(=O)C/N=C(\NC)NC1CC1 65502955 SQUDRFMTCSRCMA-UHFFFAOYSA-N 226.324 0.182 30 40 BCEB N#CCn1ccn(-c2ccccc2F)c(=O)c1=O 2087048798 SGAQBCBGDBWPII-UHFFFAOYSA-N 245.213 0.662 30 40 BCEB C=CCCC1(CC=C)C(=O)NC(=O)NC1=O 1710364 DQGKLJUZHYUSMT-UHFFFAOYSA-N 222.244 0.881 30 40 BCEB C=CCNC(=O)N[C@H]1CCO[C@]2(CCOC2)C1 95457457 UVPQNJFFHVNDSV-CMPLNLGQSA-N 240.303 0.810 30 40 BCEB O=C1NC(=O)/C(=C\C(=O)c2ccccc2)N1 100476475 IMXWGAFZMLWZSH-SOFGYWHQSA-N 216.196 0.593 30 40 BCEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=N\NC(=N)N 100837606 FFQJMYFVGXGWTM-CYTWIQFFSA-N 222.292 0.851 30 40 BCEB CN(C)[C@H](C/N=C(/N)NC1CC1)c1ccco1 195529756 FVGPUDGFRXVURK-SNVBAGLBSA-N 236.319 0.949 30 40 BCEB CS(=O)(=O)O[C@@H]1CN2CCC1CC2 1724092 QVEMSVFKCNTWFF-MRVPVSSYSA-N 205.279 0.057 30 40 BCEB in-vitro CO/N=C(/C(=O)O)c1cn2cccnc2n1 2902610 JQRZLDKMYXJGOV-KPKJPENVSA-N 220.188 0.164 30 40 BCEB CC1=NN(C(=O)CC#N)[C@@](O)(C(F)(F)F)C1 4487009 LJDWKJHVSBUOOF-ZETCQYMHSA-N 235.165 0.759 30 40 BCEB C=CCN1C(=O)/C(=N\NC(=N)N)c2ccccc21 5976117 SSQFGJGOJXEBRS-GDNBJRDFSA-N 243.270 0.406 30 40 BCEB CC1(C)CO[C@](NN)(C(F)(F)F)C/C1=N/N 19169631 TXEJUMYLNCHJQX-PYMFEVINSA-N 240.229 0.470 30 40 BCEB C=CCNC(=O)c1ccc(C(=O)OC)cn1 24449094 KFMKAFXVNCXNLN-UHFFFAOYSA-N 220.228 0.784 30 40 BCEB CCOC(=O)C(=NOC)c1csc(N)n1 253476045 POBMBNPEUPDXRS-UHFFFAOYSA-N 229.261 0.639 30 40 BCEB C=CCCC(=O)NC[C@@](C)(O)COC 70643751 HWGFMGDWOCUSMN-SNVBAGLBSA-N 201.266 0.466 30 40 BCEB C=C(C)C(=O)O[C@](CC)(C(C)=O)C(=O)O 87491367 DRSGERPSZLWPHE-SNVBAGLBSA-N 214.217 0.928 30 40 BCEB COC(=O)[C@@H]1CN([C@@H](C)C#N)C[C@@H](C)O1 97086055 LSEGQFPQUKVULB-YIZRAAEISA-N 212.249 0.161 30 40 BCEB N#Cc1c([N+](=O)[O-])cccc1S(N)(=O)=O 156104462 WBGYSHCDOHXIKE-UHFFFAOYSA-N 227.201 0.114 30 40 BCEB CN(C)c1c(N)cc(C#N)n1Cc1nccn1C 225863508 OGJRFWKQXFJEQM-UHFFFAOYSA-N 244.302 0.790 30 40 BCEB Cc1nnc(N/N=C/c2ccccc2F)n1N 3909487 FNQXKUOKYIIJBB-AWNIVKPZSA-N 234.238 0.885 30 40 BCEB O=c1nc(N/N=C/c2ccc(O)cc2)cc[nH]1 4956621 UPGLCQKBSSJFDJ-NTUHNPAUSA-N 230.227 0.922 30 40 BCEB C[S@@](=O)c1nsc([S@@](C)=O)c1C#N 5328535 CTONUQCYVPRSER-STQMWFEESA-N 234.327 0.490 30 40 BCEB N#Cc1cccn1-c1ccc(S(N)(=O)=O)cc1 5740864 XGXYWRVSPUKSMB-UHFFFAOYSA-N 247.279 0.996 30 40 BCEB O=c1[nH]c(O)nnc1N/N=C/c1ccc(F)cc1 6423809 UHPYFMANGCEENB-LFYBBSHMSA-N 249.205 0.456 30 40 BCEB N#CCN1CC[C@H](N(CC#N)C2CC2)C1 89598175 HCSQQHGMNMFACU-NSHDSACASA-N 204.277 0.572 30 40 BCEB N#Cc1cccc2nc(N)n(CCO)c12 675081367 BCVKIOORAMZHCU-UHFFFAOYSA-N 202.217 0.482 30 40 BCEB Cc1ccc(S(=O)(=O)/N=C/NN(C)C)cc1 17121627 JENFRKZYOSVMCQ-UHFFFAOYSA-N 241.316 0.778 30 40 BCEB N#Cc1nccnc1OC[C@@H]1CCCCN1 54378968 OUBKLWIIIJYIPG-VIFPVBQESA-N 218.260 0.869 30 40 BCEB C=C1C[C@@H](S(=O)(=O)CC)C[C@]1(CN)CO 96532480 PIBXNLQULRIWTI-ZJUUUORDSA-N 233.333 0.077 30 40 BCEB C/[N+]([O-])=C1/C[C@H](C(=O)O)Oc2ccc(F)cc21 217604692 MLGMSSVNCPMTJX-SEEODLKFSA-N 239.202 0.991 30 40 BCEB CN(C)S(=O)(=O)c1ccc(C#N)c(N)c1 223702736 UNNITGHIDMOVRN-UHFFFAOYSA-N 225.273 0.391 30 40 BCEB CCC[C@@H]1NC(=O)N(N)C(C)=C1C(C)=O 6138962 UGGYYGLSUCAYBB-QMMMGPOBSA-N 211.265 0.917 30 40 BCEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1CC1 8300762 JIJSKOLOZZSELQ-WCFLWFBJSA-N 232.327 0.856 30 40 BCEB biogenic,in-vitro C#CCNC(=O)c1cccc([N+](=O)[O-])c1 10448691 RBJXRYQMAMOQKL-UHFFFAOYSA-N 204.185 0.958 30 40 BCEB CCOC(=O)c1cc(CC)[nH]c(=O)c1C#N 16942899 NLZXUSXZGVQQLQ-UHFFFAOYSA-N 220.228 0.986 30 40 BCEB in-vitro CCN(C[C@H](C)C#N)C(=O)c1ccc(=O)[nH]c1 37841944 ZYVVZMLLPPPIBZ-SECBINFHSA-N 233.271 0.997 30 40 BCEB CCN(CCC#N)Cn1nc2ccccn2c1=O 49389373 WUWFJCJEFHAGLV-UHFFFAOYSA-N 245.286 0.689 30 40 BCEB COCC/N=C(\N)NC[C@H](C)N(C)C1CC1 65532918 AAASZYZTMLIIOY-VIFPVBQESA-N 228.340 0.020 30 40 BCEB C=CCCS(=O)(=O)NC[C@@H]1CCCN1CC 97102325 CDCCYCBHGSMFGP-NSHDSACASA-N 246.376 0.966 30 40 BCEB CC(=N/O)/C(=N\O)C(=N/O)/C(C)=N\O 100838367 OXXDUKPWJDYWIP-HWAKKXLNSA-N 202.170 0.347 30 40 BCEB C=CCN(C)C(=O)N[C@H](C)[C@H]1CN(C)CCO1 195570702 HEAPRBFICXDFGQ-GHMZBOCLSA-N 241.335 0.533 30 40 BCEB NC(=O)Cn1cc(C=NO)c2ccccc21 409384772 DBFJKAZLUAONPU-UHFFFAOYSA-N 217.228 0.935 30 40 BCEB N#CC1(C#N)[C@@H](c2ccccc2)[C@@]1(C#N)C(N)=O 1643319 RJZFGCZHAAOOPV-MFKMUULPSA-N 236.234 0.813 30 40 BCEB O=c1cc(/C=N\Nc2ccccc2)nc(O)[nH]1 17419157 NCVGVHHCANFQMT-GHXNOFRVSA-N 230.227 0.922 30 40 BCEB O=C(ON1C(=O)CCC1=O)c1ccco1 59340258 GVUSKKBAJHAFND-UHFFFAOYSA-N 209.157 0.500 30 40 BCEB CC[C@H](C(=O)N[C@@H](C)CC#N)N1CCCC1=O 95404168 UMNXAZGSOHVTJL-VHSXEESVSA-N 237.303 0.806 30 40 BCEB C/N=C(/NC)NC[C@@H]1CC(=O)Nc2ccccc21 97012265 XCESYPSLKNGVBI-VIFPVBQESA-N 246.314 0.907 30 40 BCEB CCOC[C@]1(C#N)C[C@H]1S(C)(=O)=O 217956776 JYMFYAXXRRQPCB-HTQZYQBOSA-N 203.263 0.350 30 40 BCEB CCNC(=O)C(=O)Nc1ccccc1C#N 4583647 QKLHJZABIVCKLH-UHFFFAOYSA-N 217.228 0.633 30 40 BCEB Cc1c(C(=O)/C=C/N(C)C)cnc2ncnn12 31776009 KSQGCEDLPQANMB-SNAWJCMRSA-N 231.259 0.691 30 40 BCEB C[C@@H](O)CN1CCN(CCCC#N)C[C@H]1C 71864346 ONOKVCHKNTZGKJ-VXGBXAGGSA-N 225.336 0.677 30 40 BCEB O=C1NOC[C@@H]1/N=C/c1cc(Cl)ccc1O 104372132 YVMIWVMSVCDFEX-RBSUDNFPSA-N 240.646 0.895 30 40 BCEB COC1=CC(=O)C(C)=C(C[C@H](C)O)C1=O 42835830 UDHYZSNFKHIRSC-LURJTMIESA-N 210.229 0.756 30 40 BCEB C[C@@H](CC#N)NC(=O)CNC(=O)c1ccccc1 58424146 CRYOARDJGTWXEJ-JTQLQIEISA-N 245.282 0.835 30 40 BCEB C[C@@H]1C(=O)[C@@H](C)C(=O)C(C(=O)CC#N)=C1N 100441607 YJDOQFGQCLRVPX-NTSWFWBYSA-N 220.228 0.106 30 40 BCEB in-vitro Cc1[nH]ccc1/C(O)=N/C[C@H](C)S(N)(=O)=O 330576536 GQCLTVSZVMVFAW-LURJTMIESA-N 245.304 0.305 30 40 BCEB CC1=CC[C@@]2(C#N)C(=O)NC(=O)[C@@]2(C#N)C1 493793 DSDBUADJPKDBEX-MNOVXSKESA-N 215.212 0.403 30 40 BCEB C/C(=N/NC(N)=S)c1ccc(O)cc1 5412091 BIEMWXMGBNTEMI-WDZFZDKYSA-N 209.274 0.949 30 40 BCEB NC(=O)C/C(N)=N\Nc1ccccc1[N+](=O)[O-] 16450231 YNWGWQMTYKIBFD-UHFFFAOYSA-N 237.219 0.154 30 40 BCEB CC(=S)N/C=C1\C(=O)C=C(C)OC1=O 104301069 CMJDUTJRAAHFJJ-QPJJXVBHSA-N 211.242 0.837 30 40 BCEB CN(C(=O)c1cnccn1)C1(C#N)CCC1 49314262 YVQBHXRGXZCDHK-UHFFFAOYSA-N 216.244 0.995 30 40 BCEB CCn1ncc(C#Cc2cnn(C)c2)c1N 96525725 OWDAXGDCNALJJF-UHFFFAOYSA-N 215.260 0.619 30 40 BCEB O=c1[nH]cc(/N=C/c2ccncc2)c(=O)[nH]1 100476034 PWLNOGUOVNDJBX-LFYBBSHMSA-N 216.200 0.209 30 40 BCEB N#CC(=O)C(=NNc1ccccc1F)C(=O)C#N 1554503444 KOVCFIMNAJMLKJ-UHFFFAOYSA-N 244.185 0.779 30 40 BCEB Cc1nnc(N/N=C/c2ccc(O)c(O)c2)n1N 6219030 VISYDFJKVJAAGP-LFYBBSHMSA-N 248.246 0.158 30 40 BCEB CCOC(=O)/C(=N/OC)[C@H](O)C(F)(F)F 16952708 ROLZTCLDNHBPTL-QCGUHCPDSA-N 229.154 0.475 30 40 BCEB CCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OCC 17014733 IYOROGQDQVJIGK-AATLWQCWSA-N 242.271 0.906 30 40 BCEB N/C(=N\O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 67245033 OEHDFZWAFSZRPC-SSDOTTSWSA-N 237.234 0.925 30 40 BCEB C#CCN(CCOCC)[C@H]1CCS(=O)(=O)C1 76021014 IOENMDWGPAVICH-NSHDSACASA-N 245.344 0.145 30 40 BCEB CNC(=O)ON=CC(C)(C)[S@](C)=O 271773345 BXPMAGSOWXBZHS-ZDUSSCGKSA-N 206.267 0.485 30 40 BCEB Cc1ccc(-n2nc(C#N)c(=O)[nH]c2=O)cc1 5530140 JYNKITHGBVTUKX-UHFFFAOYSA-N 228.211 0.101 30 40 BCEB C#CCNC(=O)CCNC(=O)c1ccccc1C 32768372 TURCUJBKMXHSJW-UHFFFAOYSA-N 244.294 0.864 30 40 BCEB CC(C)N1C(=O)CN(CC#N)CC1(C)C 75924794 IOMWMDJTOBJFPQ-UHFFFAOYSA-N 209.293 0.841 30 40 BCEB COC(=O)CN(CCC#N)C[C@H]1CCOC1 95399936 QKQCRQLEWUNKIH-SNVBAGLBSA-N 226.276 0.412 30 40 BCEB CC1=NNC(=O)N(N=Cc2cccnc2)C1 252625325 QHMTXANCGGJZRX-UHFFFAOYSA-N 217.232 0.817 30 40 BCEB O=c1cn[nH]c(N/N=C/c2ccc(O)cc2)n1 3901916 XODWAHFSLQEQHL-VZUCSPMQSA-N 231.215 0.317 30 40 BCEB CCS(=O)(=O)N1CCC[C@H](C#N)C1 32629043 YWFOUDDOSHTXCJ-MRVPVSSYSA-N 202.279 0.572 30 40 BCEB C[C@](Br)(C#N)S(C)(=O)=O 96522081 HAXLNVHMUNYJLS-SCSAIBSYSA-N 212.068 0.666 30 40 BCEB CCS(=O)(=O)[C@@]1(C#N)C[C@H](CO)C[C@@H]1C 96532302 CEIDLFQRDNAGQZ-IVZWLZJFSA-N 231.317 0.722 30 40 BCEB N#Cc1ccc(/C=C2/NC(=S)NC2=O)cc1 100640 KWSVIUYGNGTGLM-WEVVVXLNSA-N 229.264 0.903 30 40 BCEB CCOC(=O)[C@]1(C#N)C[C@@H]1CS(C)(=O)=O 96525555 KJZDAKMIYMVFMI-APPZFPTMSA-N 231.273 0.124 30 40 BCEB Sc1nncn1/N=C/c1ccncc1 5547907 SUPOVEGHMKDWFG-VZUCSPMQSA-N 205.246 0.844 30 40 BCEB COc1ccc(OC)c(/C=N\n2nnnc2N)c1 28615448 JYHPRWHKLOMLPC-SDQBBNPISA-N 248.246 0.155 30 40 BCEB CCCCN/C(N)=N/Cc1cccc(C(N)=O)c1 72272480 ZFOSKIFEEFCQLA-UHFFFAOYSA-N 248.330 0.990 30 40 BCEB C=CCN1CCO[C@H]2CCN(C(C)=O)CC[C@@H]21 2055745643 PUIAGVFKOUCGBU-STQMWFEESA-N 238.331 0.884 30 40 BCEB CN1NC(=N)/C(=N\Nc2ccccc2F)C1=N 3767459 KZLWCAQHOJPNPR-GBVPVGIZSA-N 234.238 0.998 30 40 BCEB N#CC1(C#N)[C@H](C(N)=O)[C@H]1C(=O)c1ccccc1 15109861 JJZLMAVDIQQSTE-UWVGGRQHSA-N 239.234 0.634 30 40 BCEB N#CCCNCC1CCN(CCO)CC1 72253926 IWDWWPNYKKUUGN-UHFFFAOYSA-N 211.309 0.194 30 40 BCEB COc1ccccc1N1C(=O)[C@H](OC)[C@@H]1C=O 218280629 RJCUFNZQIDAMIY-GXSJLCMTSA-N 235.239 0.624 30 40 BCEB COc1cc(C#N)cc(N)c1OCC(=O)N(C)C 223703293 VCWXQZRKHRGVIZ-UHFFFAOYSA-N 249.270 0.616 30 40 BCEB CS(=O)(=O)c1snc(N)c1C#N 16940732 WIMDXYCNMDZJNH-UHFFFAOYSA-N 203.248 0.000 30 40 BCEB Cc1cccc(OCC(=O)NC[C@H]2CO2)c1 95096781 ROLBBPTVMQAYSK-NSHDSACASA-N 221.256 0.889 30 40 BCEB C=CCNC(=O)[C@@H](C)N1CCO[C@H](CC)C1 106623584 GFNHZVQXVWNUHI-GHMZBOCLSA-N 226.320 0.788 30 40 BCEB C=CCNC(=O)COC(=O)c1ccc(O)cc1 3313972 HOOQXXRVIPXJRI-UHFFFAOYSA-N 235.239 0.851 30 40 BCEB N#Cc1cccc(NC(=O)c2ccc(=O)[nH]n2)c1 21030767 VDUSZJAPANLCGV-UHFFFAOYSA-N 240.222 0.894 30 40 BCEB O=C(NO)/C(CC(=O)c1ccc(O)cc1)=N\O 104238324 ZUJMYWJYNAEQIG-FLIBITNWSA-N 238.199 0.301 30 40 BCEB C[C@]1(O)C[C@@H](Nc2nccnc2C#N)C1 591369378 JOYMGBGBHLOSFJ-WKFQBHICSA-N 204.233 0.674 30 40 BCEB C=CCNC(=O)CCn1cc([N+](=O)[O-])cn1 2777030 CIDIEKCLUOUIMG-UHFFFAOYSA-N 224.220 0.484 30 40 BCEB COC(=O)[C@@H]1CN1C(=O)Nc1ccccc1C#N 4293473 PKIDMQZFFHQPFE-MYHCZTBNSA-N 245.238 0.947 30 40 BCEB biogenic COC(=O)C#Cc1cnn(C)c1C1CC1 72339662 JGWXYTLTGHSBDC-UHFFFAOYSA-N 204.229 0.822 30 40 BCEB CC(=O)N1CCN(c2ncc(C#N)cn2)CC1 96511739 UOWTWGXEYYTHQH-UHFFFAOYSA-N 231.259 0.017 30 40 BCEB C#CCNc1c2c(nc3nnnn13)CCCC2 5000463 XWFWFCARCCQLSU-UHFFFAOYSA-N 228.259 0.443 30 40 BCEB C=C(C)C(=O)OCC[C@H](C(C)=O)C(=O)O 5224337 YUSVJLRFZYMEAO-MRVPVSSYSA-N 214.217 0.786 30 40 BCEB CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1cccnc1 351050 OAKPHQHMSDDDGD-SNVBAGLBSA-N 248.238 0.316 30 40 BCEB biogenic C=CCO[C@H]1CO[C@@H]2[C@H](OCC=C)CO[C@H]12 4792209 VPRMGOPLYBDBLB-WRWGMCAJSA-N 226.272 0.926 30 40 BCEB CCOCCC/N=C(/NC)NC[C@H]1CCCO1 72283309 UOKNHIODHPHFCO-LLVKDONJSA-N 243.351 0.757 30 40 BCEB N#Cc1cccc(CN2CCOC[C@@H]2C(N)=O)c1 92229199 DIDVHXZWSOKENR-GFCCVEGCSA-N 245.282 0.244 30 40 BCEB C#CCNC(=O)c1cc(C2CC2)nn1C 96528744 OLLOMYDUWUQNSN-UHFFFAOYSA-N 203.245 0.661 30 40 BCEB CC(C)(C)C(=O)C[n+]1ccc(C(N)=O)cc1 1825682 XMHLTGNPDKHNHQ-UHFFFAOYSA-O 221.280 0.688 30 40 BCEB CC(C)=NNS(=O)(=O)c1ccc(N)cc1 4367036 IXWFCMXQYCMEBX-UHFFFAOYSA-N 227.289 0.943 30 40 BCEB CN(C)CCNC(=O)/C(=N\O)c1ccccc1 13714672 PGQFLSVDTOJVTH-KAMYIIQDSA-N 235.287 0.543 30 40 BCEB N#Cc1cccc(NC(=O)Cn2cncn2)c1 19847077 BISHZUVNIRTPQZ-UHFFFAOYSA-N 227.227 0.788 30 40 BCEB O=C(Cn1cnc(Cl)c1Cl)NO 33374251 IEDYEGGRRQZQDT-UHFFFAOYSA-N 210.020 0.695 30 40 BCEB CN(CC#N)CCc1nc2ccccc2c(=O)[nH]1 69627766 VHPBNBOFWSLANQ-UHFFFAOYSA-N 242.282 0.921 30 40 BCEB Cc1cc(C#N)cnc1N1CCNCC1 72222527 NWDBDSSTFYJNMC-UHFFFAOYSA-N 202.261 0.671 30 40 BCEB CCNC(=NCCc1ncc(C)cn1)NCC 97230029 WEIMSTDWYMCBQC-UHFFFAOYSA-N 235.335 0.903 30 40 BCEB CC(C)[C@]12O[C@@H]1C[C@]13O[C@H]1[C@@H](O)CC[C@@]32O 104250688 BFAPMVUKNUDZGR-ROUNHJLISA-N 226.272 0.207 30 40 BCEB OC[C@@H](O)[C@@H](O)CC=Nc1ccccc1 299888626 QXLHVPIMOYSNQR-WDEREUQCSA-N 209.245 0.493 30 40 BCEB COc1ccc2c(c1)OC(=O)[C@H]([N+](=O)[O-])C2=O 604219975 RNRMWAYSVHETOX-MRVPVSSYSA-N 237.167 0.442 30 40 BCEB CCOC(=O)CC/C(C)=N\NC(=N)N 12859854 NCIBHLRWWJOLNP-WDZFZDKYSA-N 200.242 0.189 30 40 BCEB C=C(C)CN(CC)C(=O)CN1CCC(O)CC1 40466209 GPEUMDORZYTUTF-UHFFFAOYSA-N 240.347 0.868 30 40 BCEB C/C(CC[C@H]1C[C@H](C)OC1=O)=N\NC(N)=S 13655951 AGDSNSGMKSAUDM-FVLVZYJISA-N 243.332 0.927 30 40 BCEB CC[C@H]1CN(CC#N)CCN1CCOC 69840674 ZDYQYULQIVUCNM-NSHDSACASA-N 211.309 0.553 30 40 BCEB N#C[C@]1(CO)CO[C@@H]2Cc3ccccc3[C@@H]2N1 1772820926 YBQAGVMAJLVLCP-AGIUHOORSA-N 230.267 0.527 30 40 BCEB N#CCN(CC#N)S(=O)(=O)c1ccccc1 29390 VPZHRWPIKASOST-UHFFFAOYSA-N 235.268 0.724 30 40 BCEB C=CCNC(=O)c1ccc(C(=O)NCC=C)nc1 5899199 YIKVNPZXPLIVGM-UHFFFAOYSA-N 245.282 0.913 30 40 BCEB CCn1cc(/C=N/n2cnnc2S)cn1 8340389 NCSYMRAWFFVBOB-NYYWCZLTSA-N 222.277 0.665 30 40 BCEB CCNS(=O)(=O)c1ccc(C#N)cc1 10278938 CBGXSOAPJLPXIB-UHFFFAOYSA-N 210.258 0.856 30 40 BCEB C=C1[C@H](C)[C@](C)(O)O[C@@]12OC(=O)C=C2OC 13910905 UEYMIBGYKZFDMD-FZYJTZEISA-N 226.228 0.701 30 40 BCEB C#CCOC(=O)[C@H]1CC(=O)N(CC(C)C)C1 73507426 KYHSWMQRESMKSN-JTQLQIEISA-N 223.272 0.667 30 40 BCEB Cn1cc(I)c(C#N)n1 49647 UISLLIUBNRIIBI-UHFFFAOYSA-N 233.012 0.896 30 40 BCEB COc1ccc(N/N=C2\N[C@H](C)COC2=O)cc1 75501 LFWGGDDWFOHTTA-MRVPVSSYSA-N 249.270 0.956 30 40 BCEB C#C[C@H](C)C(C(=O)OCC)C(=O)OCC 2236939 UQWBPWJCNQZGGH-QMMMGPOBSA-N 212.245 0.998 30 40 BCEB C#CCNC(=O)c1cnc2ccccc2n1 12976569 IKSWRQCNNJCLMM-UHFFFAOYSA-N 211.224 0.993 30 40 BCEB O=C1C=CC=C/C1=C1/C[C@H](C(=O)O)ON1 34221852 WVIQUIQDZJMQBR-XCODYQFDSA-N 207.185 0.314 30 40 BCEB in-vitro C=C(C)CNCC1CCN(CCO)CC1 84670842 QSNPEQJCYHHELA-UHFFFAOYSA-N 212.337 0.856 30 40 BCEB CCS(=O)(=O)[C@H]1CC[C@@](C#N)(C(=O)O)C1 217944399 FONFITSLJBFGND-IONNQARKSA-N 231.273 0.568 30 40 BCEB N=C(COc1ccccc1C=NO)NO 382586056 QTSBUJQNWIYIBI-UHFFFAOYSA-N 209.205 0.830 30 40 BCEB CC(C)(C)NC(=O)C[n+]1ccccc1/C=N/O 5156412 LFIJUCIELORVRB-UHFFFAOYSA-O 236.295 0.697 30 40 BCEB C=CCNC(=O)NCCC(=O)OCC 13328208 WSKQOYIIZOLMAQ-UHFFFAOYSA-N 200.238 0.425 30 40 BCEB C#CCN1C(=O)C(=O)c2ccccc2C1=O 217909583 LOHKYPGQCOAPNE-UHFFFAOYSA-N 213.192 0.485 30 40 BCEB Cc1csc2nc(C=NN)nc(O)c12 257354361 XHQQXRMRALTXJZ-UHFFFAOYSA-N 208.246 0.998 30 40 BCEB C#CCN1CCN(c2ccccc2C)C(=O)C1=O 1889098720 XPMLCGOFNHMWFK-UHFFFAOYSA-N 242.278 0.803 30 40 BCEB Cc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)o1 4368065 PXRXSACHRYKAHB-VZUCSPMQSA-N 233.231 0.821 30 40 BCEB C=CCSc1nc(N)nc2n[nH]nc12 4430680 KMKDCFSUTMBIHD-UHFFFAOYSA-N 208.250 0.608 30 40 BCEB CSCC[C@@H](NCCC#N)C(=O)O 6259715 LHCHRAHJOLPBDV-SSDOTTSWSA-N 202.279 0.696 30 40 BCEB CN1CCN(c2nccnc2C#N)CC1 39477665 PXZRSKBNKIYCCT-UHFFFAOYSA-N 203.249 0.100 30 40 BCEB CCc1ccc(C(=O)[C@@H](C#N)C(=O)NC)o1 103508212 YCQJUJJNOOLJJC-MRVPVSSYSA-N 220.228 0.910 30 40 BCEB CCN(C[C@@H](C)C#N)S(=O)(=O)C[C@@H](C)OC 192910796 UBEMZGMCTUQBEK-VHSXEESVSA-N 248.348 0.833 30 40 BCEB CNC(=S)N(C)/N=C(\C)CC(C)=O 5287829 HZURQNKSQXPXJF-UXBLZVDNSA-N 201.295 0.778 30 40 BCEB N#Cc1cnn2c(O)c3c(nc12)CCC3 13571137 ISUATLUMWZKRKJ-UHFFFAOYSA-N 200.201 0.795 30 40 BCEB C=C1[C@H](C)[C@@](C)(O)O[C@@]12OC(=O)C=C2OC 13910906 UEYMIBGYKZFDMD-CYUDJLOBSA-N 226.228 0.701 30 40 BCEB C#CCNC(=O)[C@@H](C)N1CCOC(C)(C)C1 30971728 PAGIDVVKGMUGHN-SNVBAGLBSA-N 224.304 0.235 30 40 BCEB C#CCOC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 69200065 UQKAXYBKFQTVQJ-SNVBAGLBSA-N 247.250 0.805 30 40 BCEB C=C(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O 3872987 VLSMHEGGTFMBBZ-BHNWBGBOSA-N 213.233 0.326 30 40 BCEB biogenic,world NC(=O)C(=NNc1ccc(Cl)cc1)C(N)=O 4477532 QARVZQWADVXCHX-UHFFFAOYSA-N 240.650 0.079 30 40 BCEB COC(=O)CCNC(=O)c1ccc(C#N)cc1 7779015 PUUWXFXKSBVHOJ-UHFFFAOYSA-N 232.239 0.851 30 40 BCEB C=CCN1CN[C@H](CCSC)C1=O 20458677 WBFLBYYFXJWXHW-MRVPVSSYSA-N 200.307 0.683 30 40 BCEB N=C(NO)N/N=C\c1ccc2c(c1)OCCO2 31820698 CUNOUNFOQIMLHR-SDQBBNPISA-N 236.231 0.295 30 40 BCEB CC(C)(C)OC(=O)N[C@@H]1C(=O)N(O)C1(C)C 34204933 ZJWYRRRUDWGVEC-ZCFIWIBFSA-N 230.264 0.890 30 40 BCEB CN(CC(=O)NCCC#N)C1CCCC1 53436678 HHULJMDYKGAWFK-UHFFFAOYSA-N 209.293 0.891 30 40 BCEB CN1CCN(c2cnc(C#N)cn2)CC1 70942961 SGYFDIQCUIWHGU-UHFFFAOYSA-N 203.249 0.100 30 40 BCEB C#CC1(N(CCO)Cc2ccccc2)COC1 306145672 MZZBGKJDCKNGCH-UHFFFAOYSA-N 231.295 0.883 30 40 BCEB C[N+]1(CCCNC2=CC(=O)C=CC2=O)CCCC1 1703470 VGDHIRSNORWGHG-UHFFFAOYSA-O 249.334 0.798 30 40 BCEB CN(C)CC#CCOCCOCCC#N 2310132 QPRGYXOFHXREDP-UHFFFAOYSA-N 210.277 0.498 30 40 BCEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\N=C(N)N 16578213 FFQJMYFVGXGWTM-AIVJCWBISA-N 222.292 0.641 30 40 BCEB CSc1nc2nc(C)c(C#N)c(N)n2n1 22126651 IWTDEQMLOLRHHT-UHFFFAOYSA-N 220.261 0.609 30 40 BCEB N#CCOC(=O)c1ccc(C(N)=O)cc1 23045724 AGMBPFQYIGCXFO-UHFFFAOYSA-N 204.185 0.466 30 40 BCEB C#CCNCc1nc2ccccc2c(=O)[nH]1 36803905 OOAMQLPJGXZURZ-UHFFFAOYSA-N 213.240 0.646 30 40 BCEB N#Cc1nccnc1Sc1nnnn1C1CC1 54380564 ZCJSFFLPYQUYLZ-UHFFFAOYSA-N 245.271 0.821 30 40 BCEB C#CCn1c(=O)oc(=O)c2ccc(C)nc21 66323250 ZBNVJFQOPMHBMY-UHFFFAOYSA-N 216.196 0.291 30 40 BCEB C#CCN(CC#CC)CC(=O)NC[C@H]1CCCO1 96441520 GQGYXBJCNOKFFF-CYBMUJFWSA-N 248.326 0.240 30 40 BCEB COc1cccc(C[C@@H](C#N)C(N)=O)c1O 1775968195 MVTXCNFNIZVWQZ-QMMMGPOBSA-N 220.228 0.568 30 40 BCEB N#C/C(=N\O)S(=O)(=O)c1ccccc1 95573 WUECNENOORYKIB-CSKARUKUSA-N 210.214 0.772 30 40 BCEB Cc1ccnc(SCC(N)=O)c1C#N 13014871 DJJWSBMXABNETH-UHFFFAOYSA-N 207.258 0.839 30 40 BCEB COCCNS(=O)(=O)c1ccc(C#N)cc1 14099334 ZFBAXVDFTYHDLQ-UHFFFAOYSA-N 240.284 0.483 30 40 BCEB in-vitro NC(N)=N/N=C\c1ccnc2ccccc12 31793890 JNKWYJCBUQSJBN-CHHVJCJISA-N 213.244 0.842 30 40 BCEB C/N=C(/NC1CC1)N[C@H]1C[C@H]2CC[C@@H]1O2 159825623 NRASPWHKAMRZEF-UTLUCORTSA-N 209.293 0.634 30 40 BCEB C=CCn1nc([C@@H]2CCCO2)n(C)c1=O 585651358 OEQSQEUVRRTVQN-QMMMGPOBSA-N 209.249 0.619 30 40 BCEB CS(=O)(=O)N/N=C\[C@@H]1C=CC=CC1 5081648 AIYQQDSVGJKOIH-XZZQCUQZSA-N 200.263 0.654 30 40 BCEB C=CCN(CC=C)[C@H]1[C@H](O)CCO[C@H]1OC 5662561 MSCBTJDGSXLOKY-GRYCIOLGSA-N 227.304 0.783 30 40 BCEB O=C(NC/C(O)=N/c1ncn[nH]1)c1ccco1 23141952 BRNZLUXORMICDG-UHFFFAOYSA-N 235.203 0.416 30 40 BCEB C[C@H](NC(=O)c1ccoc1)/C(O)=N/c1ncn[nH]1 44977217 STKFCLVVNBYVIE-LURJTMIESA-N 249.230 0.804 30 40 BCEB C=C(C)CN/C(N)=N\C[C@H]1CCCN1CC 225545090 MWBIXZBUBSFCGK-LLVKDONJSA-N 224.352 0.951 30 40 BCEB C#CCNC(=O)[C@@H]1CCCN(c2cnccn2)C1 29756607 KBMRJDGJPREEJG-LLVKDONJSA-N 244.298 0.442 30 40 BCEB CCOC(=O)NC1CCN(CC#N)CC1 49333216 KFHYHUWLVRQMSC-UHFFFAOYSA-N 211.265 0.720 30 40 BCEB N#Cc1c(F)cccc1NCCS(N)(=O)=O 58406785 QFTXILQUZWNFAT-UHFFFAOYSA-N 243.263 0.398 30 40 BCEB CCOC(C)(C)C/N=C(\N)N1CCOCC1 187143747 QBZAADIARGXFGH-UHFFFAOYSA-N 229.324 0.448 30 40 BCEB CCCNC(=O)CCN=C(N(C)C)N(C)C 252509521 YOZNIFHLCXDIOQ-UHFFFAOYSA-N 228.340 0.382 30 40 BCEB C=C[C@@]1(O)C[C@H](CO)N(C(=O)OC(C)(C)C)C1 2056106977 KLXQFMBATRCTLZ-BXKDBHETSA-N 243.303 0.905 30 40 BCEB C[N+]1(CC(=O)O)[C@@H]2CC[C@@H]1CC(O)C2 1698781 GSDLAHQHQMLMHR-BFWVQVCMSA-O 200.258 0.203 30 40 BCEB C=C(C)[C@]1(CC)C(=O)NC(=O)N(C)C1=O 1714750 FULFMHFZPUOSSW-SNVBAGLBSA-N 210.233 0.667 30 40 BCEB CNC(=O)CO/N=C/c1ccc(N(C)C)cc1 3399417 JULFFEWKRFDSHX-RIYZIHGNSA-N 235.287 0.849 30 40 BCEB COc1ccccc1N/N=C1\C(=N)NN(C)C1=N 3767464 RCHQMIRLLQZKHT-PSCQUPJWSA-N 246.274 0.868 30 40 BCEB CN(C)/C=C(/C=[N+](C)C)n1cc([N+](=O)[O-])cn1 4831939 IDFBGDOBLDUAPV-UHFFFAOYSA-N 238.271 0.494 30 40 BCEB C[C@@H](/C=N\n1nnnc1N)c1ccccc1 5515405 LTZGHFUSESRQRC-VQLBTBKJSA-N 216.248 0.893 30 40 BCEB N#Cc1cc(N)ccc1N1CCNCC1 50607448 QUCGIBACMCXRNB-UHFFFAOYSA-N 202.261 0.550 30 40 BCEB N#CCN1CC[C@@H](N(CC#N)C2CC2)C1 89598174 HCSQQHGMNMFACU-LLVKDONJSA-N 204.277 0.572 30 40 BCEB N#Cc1nccnc1N1CC(Cn2ccnc2)C1 1889085066 FANXMBZWFBADRV-UHFFFAOYSA-N 240.270 0.681 30 40 BCEB COC1=C[C@@](O)(CC(N)=O)c2ccccc2C1=O 1869810 NRMAGJAQTXUFRD-CYBMUJFWSA-N 247.250 0.476 30 40 BCEB O=C(NCCCO)/C(=N\O)c1ccccc1 2253688 GCRAHQASLRNWBX-RAXLEYEMSA-N 222.244 0.364 30 40 BCEB C[C@H]1CN/C(=C\C(=O)c2ccco2)C(=O)N1 3906430 IOCOJPMFZCJOKJ-BJMRUTCWSA-N 220.228 0.454 30 40 BCEB CN(C)c1ccc(/C=N\NC(N)=S)nc1 5085832 NZEDUBYVLGQVSN-XGICHPGQSA-N 223.305 0.315 30 40 BCEB C[C@H]1CC(=O)N=C(SC[C@H]2CO2)N1 6795623 JQYMBOIPYQTEBR-NTSWFWBYSA-N 200.263 0.383 30 40 BCEB CC(=O)O[C@H](C)C#CCN1CCOCC1 19720893 DMLWBQUANRUHJC-SNVBAGLBSA-N 211.261 0.274 30 40 BCEB C=C(C)C(=O)N[C@@H](CCCCN)C(=O)O 38673547 FQYPKQOQUNFBDP-QMMMGPOBSA-N 214.265 0.261 30 40 BCEB C=CCNC(=O)CN1CCCCCC1=O 47871333 UIFNHQXBWRHIMO-UHFFFAOYSA-N 210.277 0.691 30 40 BCEB Cc1cc(C)nc(SCC(=O)NCC#N)n1 58198203 FPVYXMVVBPZUFK-UHFFFAOYSA-N 236.300 0.825 30 40 BCEB C[C@@H](CN1CCOCC1)Nc1cnc(C#N)cn1 70943177 UIHWHXLGICAOEW-JTQLQIEISA-N 247.302 0.481 30 40 BCEB C[C@H]1OCC[C@@H]1S(=O)(=O)CCCC#N 97164121 ZWJXLIGTKLHGCJ-BDAKNGLRSA-N 217.290 0.882 30 40 BCEB N#C[C@H](C(N)=O)[C@@H]1CC(=O)Oc2ccccc21 1397375 KKWTXNWHXSGCHQ-BDAKNGLRSA-N 230.223 0.704 30 40 BCEB C[S@@](=O)c1nsc([S@](C)=O)c1C#N 5328533 CTONUQCYVPRSER-QWHCGFSZSA-N 234.327 0.490 30 40 BCEB O=C1C[C@H](C(=O)O)C2=C(CCCC2=O)N1 15423865 JXBWMDMLPCPTCF-YFKPBYRVSA-N 209.201 0.214 30 40 BCEB C#CCN1C(=O)c2ccccc2S1(=O)=O 39977 BEJGLFVJZIJLDQ-UHFFFAOYSA-N 221.237 0.464 30 40 BCEB N=C(N)N/N=C/c1ccc(C2CCNCC2)cc1 1698568 UYPHNUPGUBGJFI-RQZCQDPDSA-N 245.330 0.971 30 40 BCEB in-vitro CNC(=O)/C(C#N)=N/Nc1ccc(C(=O)O)cc1 5557980 WPBRQKFSUNNXLE-OQLLNIDSSA-N 246.226 0.422 30 40 BCEB C#CCNC(=O)Nc1ccc(OC)nc1 10261986 JWGUPOYIZDNWIO-UHFFFAOYSA-N 205.217 0.845 30 40 BCEB C/C(CC[C@@H]1C[C@H](C)OC1=O)=N\NC(N)=S 13655945 AGDSNSGMKSAUDM-ILXQOLDISA-N 243.332 0.927 30 40 BCEB CN(C)CC1(C/N=C(\N)N(C)C)CCCC1 97376247 GXQJDAKEWVIZJV-UHFFFAOYSA-N 226.368 0.985 30 40 BCEB COC1=CC(=O)c2c(c(CO)c(C)n2C)C1=O 13556128 OGNGGVGRGMBLMA-UHFFFAOYSA-N 235.239 0.735 30 40 BCEB C/C(=N\Nc1ccncc1[N+](=O)[O-])C(=O)O 16137215 NCXXUBDUEYYWDC-BJMVGYQFSA-N 224.176 0.862 30 40 BCEB COc1ccc([C@@H]2NCC(=O)N2O)cc1 17429706 BVNBBAJQEMKGJU-SNVBAGLBSA-N 208.217 0.515 30 40 BCEB O=C1CN[C@@H](c2cccc([N+](=O)[O-])c2)N1O 20506463 MLQOPRDJSOVKTO-SECBINFHSA-N 223.188 0.414 30 40 BCEB O=C(/C=C\N1CCOCC1)C(F)(F)F 33246900 DETJJQQORWTESV-UPHRSURJSA-N 209.167 0.964 30 40 BCEB Cc1nnc(-n2nnnc2C)c(C#N)c1C 95941798 XHICQHFPBRSQDL-UHFFFAOYSA-N 215.220 0.249 30 40 BCEB C#CCc1ccc(C[C@H](N)C(=O)O)cc1 113355299 BJOQKIKXKGJLIJ-NSHDSACASA-N 203.241 0.817 30 40 BCEB CC#CC(=O)Nc1ccc(-n2cnnn2)cc1 618255844 JXLAIYIDDWWXCW-UHFFFAOYSA-N 227.227 0.624 30 40 BCEB COc1nc(OCC#N)nc(N2CCCC2)n1 3626620 NENQWQVJJPYYHF-UHFFFAOYSA-N 235.247 0.383 30 40 BCEB N#C[C@H](C(N)=O)[C@H]1CC(=O)Oc2ccccc21 4073538 KKWTXNWHXSGCHQ-IUCAKERBSA-N 230.223 0.704 30 40 BCEB N#CCCn1c(=S)[nH]c2c(=O)[nH]cnc21 6025467 NNUYJCDGQNCMGO-UHFFFAOYSA-N 221.245 0.696 30 40 BCEB CC(CO)(CO)/N=C/c1ccccc1O 18168831 CHBRCMBNFDMGKE-WUXMJOGZSA-N 209.245 0.554 30 40 BCEB N#C/C(c1ccc(/C(C#N)=[N+](\[O-])O)cc1)=[N+](/[O-])O 37246780 OCUKYCHHLOQYLU-UHFFFAOYSA-N 246.182 0.111 30 40 BCEB CCc1ncc(/C(O)=N/S(C)(=O)=O)s1 49155554 OOCVOVZTKMAONF-UHFFFAOYSA-N 234.302 0.970 30 40 BCEB C=CCSCC(=O)N[C@H](C)C(=O)N(C)C 54793349 OLZXQMBLPAMGQN-MRVPVSSYSA-N 230.333 0.499 30 40 BCEB CC(=O)N1CCN(c2ccc(C#N)c(C)n2)CC1 72224770 NSKFHFFDYSDGIL-UHFFFAOYSA-N 244.298 0.930 30 40 BCEB C/N=C(/NCc1cc[nH]n1)N[C@@H]1C[C@H]1C 83908782 QBSSLCJWJUITNK-VXNVDRBHSA-N 207.281 0.483 30 40 BCEB O=c1cccc2n1C[C@@H]1C[C@H]2CN(C[C@@H]2CO2)C1 517883 JVHGRPPYKMTKRC-GRYCIOLGSA-N 246.310 0.666 30 40 BCEB biogenic CCC[C@@H]1N/C(=N/N)NC(C)=C1C(=O)OCC 6636415 GEZQGOZPDPACQX-QMMMGPOBSA-N 240.307 0.415 30 40 BCEB O=S(=O)(O)OCC/N=C/c1ccccc1 20840474 OEMALXYOGRCZJH-CSKARUKUSA-N 229.257 0.925 30 40 BCEB C#CCNC(=O)Cn1c(S)nnc1CCC 21903473 JRABOQRRZKUERJ-UHFFFAOYSA-N 238.316 0.269 30 40 BCEB COCc1nc2nc(C)c(C#N)c(N)n2n1 22126679 APVITASDVAQYGY-UHFFFAOYSA-N 218.220 0.033 30 40 BCEB Cc1cc(=O)n(C[C@@H](C)O)c(O)c1C#N 100169158 NLTJXLAEWGZNOT-SSDOTTSWSA-N 208.217 0.115 30 40 BCEB CO[C@@H]1C(=O)N(c2ccc(C)cc2)[C@H]1C=O 218280452 GYYBNQSUOXOKHR-QWRGUYRKSA-N 219.240 0.924 30 40 BCEB CCOC1=C(C(C)=O)C=N[S@](C)(=O)=C1 218807927 DMGXCDKGXVBBFH-CQSZACIVSA-N 215.274 0.582 30 40 BCEB Cc1cc(O)ccc1C=NNC1=NCCN1 299888284 DBFDJRMPJGXVPU-UHFFFAOYSA-N 218.260 0.583 30 40 BCEB N=C(N/N=C\c1ccccc1O)N[N+](=O)[O-] 17024893 AGNKXHXWYBJEIB-YHYXMXQVSA-N 223.192 0.032 30 40 BCEB CCN(CCO)c1ccccc1/C(N)=N/O 37900215 QLAIMNOZBBOJDP-UHFFFAOYSA-N 223.276 0.600 30 40 BCEB CC(C)[C@H](Nc1ncccc1C#N)C(N)=O 89775770 PCNXGOUYHAPXLY-VIFPVBQESA-N 218.260 0.875 30 40 BCEB CC1(C)OB(c2ccncc2N)OC1(C)C 169748030 WBUYZODHRBEOFK-UHFFFAOYSA-N 220.081 0.963 30 40 BCEB Cc1nnc(/N=C/N2CCOCC2)s1 1418493 DSRGDRAZDSIOAZ-RMKNXTFCSA-N 212.278 0.839 30 40 BCEB CCCC/N=C(\N)N(C)Cc1cnn(C)c1 78813557 JPYVRDDPWSYATC-UHFFFAOYSA-N 223.324 0.967 30 40 BCEB N#C[C@]12C(N)=NC(=O)[C@]1(C#N)[C@H]1C=C[C@H]2C1 100161835 BIRPYSRSUMTTBO-NIUASQORSA-N 212.212 0.110 30 40 BCEB O=C1C=C(S(=O)(=O)O)[C@H]2C=CC=C[C@@H]2C1=O 100511331 IDDIXUIEQOQUOS-BQBZGAKWSA-N 240.236 0.268 30 40 BCEB O=c1[nH]cc(/N=C/c2cccs2)c(=O)[nH]1 101580669 SPJIUYJWLKONCH-ONNFQVAWSA-N 221.241 0.875 30 40 BCEB C[C@@H]1CN/C(=C\C(=O)c2ccccc2)C(=O)N1 3633973 GKUSCRCVAUAOEB-MDXIRLPMSA-N 230.267 0.861 30 40 BCEB C[C@H]1CN(CC(=O)NCCC#N)[C@H](C)CO1 34868655 GZGYXYZBYJIMEP-ZJUUUORDSA-N 225.292 0.125 30 40 BCEB CCC[C@@H]1N/C(=N\[N+](=O)[O-])NC(C)=C1C(C)=O 35045427 SYNAXSCZPJJBEI-QMMMGPOBSA-N 240.263 0.759 30 40 BCEB CCOC(=O)/C(=N/O)C(=O)CC(C)C 104347362 RNVAQBSCXFZDHO-CSKARUKUSA-N 201.222 0.995 30 40 BCEB C#CCOc1nc(NC(C)C)nc(OCC#C)n1 4550444 QJCZESKOOSAEPE-UHFFFAOYSA-N 246.270 0.716 30 40 BCEB NC(=S)N/N=C\c1cccc([N+](=O)[O-])c1 20282657 LLRJOBJZEOGDLA-YHYXMXQVSA-N 224.245 0.762 30 40 BCEB N#Cc1ccc(NC(=N)N)c([N+](=O)[O-])c1 24718272 XBIQRYLZVDIADR-UHFFFAOYSA-N 205.177 0.772 30 40 BCEB N#Cc1c(N)sc2c1CCS(=O)(=O)C2 36818794 HHWYJGKCKJFCTN-UHFFFAOYSA-N 228.298 0.673 30 40 BCEB in-vitro C#CCN1CCN(Cc2cc(OC)ccn2)CC1 96009830 SJOUBFLWAQXOHZ-UHFFFAOYSA-N 245.326 0.841 30 40 BCEB O/N=C1/[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@@H]1[C@@H]5C1(OCCO1)[C@@H]24 100500322 CZSGOACVQQOBTK-NWYPHMFYSA-N 233.267 0.947 30 40 BCEB C=CCNC(=S)Nc1cc(OC)ncn1 225181508 LTIBXYCUAJZPEF-UHFFFAOYSA-N 224.289 0.958 30 40 BCEB N#Cc1ccc(B2OCCCO2)c(F)c1 642814757 VRBVDMREVGCNKL-UHFFFAOYSA-N 204.997 0.829 30 40 BCEB C/N=C1/S[C@H](CC(=O)O)C(=O)N1C 2676660 JYCIIMYFSHYOEI-NFAHRKRTSA-N 202.235 0.021 30 40 BCEB CC1=CC(=O)/C(=C\N2CCNC2=S)C(=O)O1 104301026 OYKNLHQQKRLGRK-FNORWQNLSA-N 238.268 0.090 30 40 BCEB CNC(=NCCC(=O)N1CCCCCC1)NC 195522772 PLFFLMWUSMGSSO-UHFFFAOYSA-N 240.351 0.574 30 40 BCEB C=CCNS(=O)(=O)c1ccc(CCN)cc1 44594218 JMLNBYASTMACAS-UHFFFAOYSA-N 240.328 0.652 30 40 BCEB C[C@H]1CN(C)C[C@@H]1NS(=O)(=O)CCCC#N 76058326 AOALFMIDULUKRE-UWVGGRQHSA-N 245.348 0.160 30 40 BCEB CCO[C@@H]1C[C@@H](/N=C(\N)N(C)C)[C@]12CCCO2 255961386 KZSHGKCEJTWWMD-CKYFFXLPSA-N 241.335 0.589 30 40 BCEB C=CCOC(=O)COC(=O)C(C)(C)OC(C)=O 1597719 YAXHZLFFWDCRPL-UHFFFAOYSA-N 244.243 0.601 30 40 BCEB CCCC/N=C(/N)N/C(N)=N/CCCC 2016938 OOXNYFNNOQFVBR-UHFFFAOYSA-N 213.329 0.806 30 40 BCEB CC(=O)[C@@H]1[C@H](C)CC(=O)N(C)[C@@]1(C)C#N 3846710 IBPGIITUTAILGF-GGVZMXCHSA-N 208.261 0.972 30 40 BCEB biogenic COC(=O)[C@](S)(NC(C)=O)C(C)C 5497104 LVYAFYAHQSISSZ-QMMMGPOBSA-N 205.279 0.578 30 40 BCEB C=CCNC(=O)Cn1c(CO)c[nH]c1=S 26423288 YOIORHXCQIFOTB-UHFFFAOYSA-N 227.289 0.340 30 40 BCEB N#CCCNC(=O)CN1CCCCCC1 48374161 SEBBLHRVRUJOGA-UHFFFAOYSA-N 209.293 0.892 30 40 BCEB C#CCNC(=O)N1CCC(NC(C)C)CC1 78984449 SYNHCSCYIWXQEK-UHFFFAOYSA-N 223.320 0.792 30 40 BCEB N#Cc1cccc(CN2CCO[C@@H]3CNC[C@@H]32)c1 96081795 LKGHYTWZIRZPOI-UONOGXRCSA-N 243.310 0.731 30 40 BCEB N#Cc1nonc1/N=[N+](\[O-])c1nonc1C#N 100927977 XFHGDVMACOUZPV-ZROIWOOFSA-N 232.119 0.122 30 40 BCEB Cc1ccc(NN=C(C(=O)C#N)C(=O)C#N)cc1 1554503428 KGZWICABBDTOIB-UHFFFAOYSA-N 240.222 0.948 30 40 BCEB CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1ccccc1 340255 BVDXQHLPIAIXAE-NSHDSACASA-N 247.250 0.921 30 40 BCEB N#CCN1CCC(C(=O)NCC(F)(F)F)CC1 32825365 NYTOSCDCWHUTCS-UHFFFAOYSA-N 249.236 0.900 30 40 BCEB N/C(Cn1ccc(=O)c2ccccc21)=N\O 78400813 IFLLPTDYFCQSEN-UHFFFAOYSA-N 217.228 0.748 30 40 BCEB CC(=O)/C(=N\Nc1ccccc1)C(N)=O 104038068 JDRBGQZQFNDVMJ-UKTHLTGXSA-N 205.217 0.529 30 40 BCEB COC(=O)[C@@H](NCc1ccc(C#N)o1)[C@@H](C)O 191962811 GWNUFYUPMZEBAU-XCBNKYQSSA-N 238.243 0.163 30 40 BCEB N/C(=N/CCc1cccnc1)N1CCOCC1 225546243 HJIAHHQVJDYDQC-UHFFFAOYSA-N 234.303 0.271 30 40 BCEB CN(C)C(=O)COC(=O)c1cccc(C#N)c1 7395519 VWUDFJRASYMYIK-UHFFFAOYSA-N 232.239 0.803 30 40 BCEB CCOc1ccc(/C=N/N2CC(=O)NC2=O)cc1 8216719 NWICTVLGHJFULR-NTUHNPAUSA-N 247.254 0.971 30 40 BCEB CC(=O)/C(=C\N(C)C)n1cc([N+](=O)[O-])cn1 13960420 SOQHARUVJGBKTK-RMKNXTFCSA-N 224.220 0.740 30 40 BCEB Cn1cccc1C(=O)Cn1cnc(C#N)n1 21914514 VLIBRSYRKLLBIU-UHFFFAOYSA-N 215.216 0.371 30 40 BCEB CC[C@@H]1CN(CC(=O)NCCC#N)CCO1 27116800 QRZXVIYSNKQBQJ-SNVBAGLBSA-N 225.292 0.127 30 40 BCEB O=c1onc(-c2ccccc2)n1C[C@@H]1CO1 57218663 QPIPAGUZVXXYBL-SECBINFHSA-N 218.212 0.902 30 40 BCEB in-vitro Cc1nnnn1CC(=O)N[C@@](C)(C#N)C(C)C 95965707 SYHLKTAGXQCMHC-JTQLQIEISA-N 236.279 0.036 30 40 BCEB N#Cc1ccc2nc(N)n(CCO)c2c1 675081804 MSJXXVDNVJJMOJ-UHFFFAOYSA-N 202.217 0.482 30 40 BCEB C=CCSCC(=O)N[C@@H](C)C(=O)N(C)C 54793347 OLZXQMBLPAMGQN-QMMMGPOBSA-N 230.333 0.499 30 40 BCEB C=CCO[C@H](C)C(=O)N[C@H](C)C(=O)OCC 68882181 OCLCOVAWERNXNQ-RKDXNWHRSA-N 229.276 0.645 30 40 BCEB Cn1ccnc1B1OC(C)(C)C(C)(C)O1 169983200 PUEBUBYUYPLMLU-UHFFFAOYSA-N 208.070 0.719 30 40 BCEB COc1ccc(C(=O)N2CC[C@@H]3O[C@@H]3C2)cn1 242620211 PYDQCXNMOPXRSR-VHSXEESVSA-N 234.255 0.704 30 40 BCEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(C)=O)CCO2 2055745808 CNZWMINGBRSPBX-IJLUTSLNSA-N 225.288 0.967 30 40 BCEB CS(=O)(=O)c1cc(C#N)cc(C#N)c1 2086856860 UCYYYBHDFNJRGZ-UHFFFAOYSA-N 206.226 0.833 30 40 BCEB CC1=CC[C@]2(C#N)C(=O)N=C(N)[C@@]2(C#N)C1 1271162 PLAQVIDOBMOTBN-QWRGUYRKSA-N 214.228 0.644 30 40 BCEB CN(CCNC(=O)/C=N/O)Cc1ccccc1 1952810 PLHMCKHJCWEXRB-NTEUORMPSA-N 235.287 0.695 30 40 BCEB O=C1CS/C(=C\C(=O)c2ccncc2)N1 100430478 LULWZDNJZMUUQD-YHYXMXQVSA-N 220.253 0.969 30 40 BCEB CCOC(=O)C(=O)O/N=C(\N)c1cccs1 4280860 GBRKCAKIDNMTOI-UHFFFAOYSA-N 242.256 0.475 30 40 BCEB O=C(/C=C/c1ccccc1)C/C(=N/O)C(=O)NO 16941494 CPDQYBLQNONGSD-UJSHDLROSA-N 248.238 0.995 30 40 BCEB CCC[C@@H](C#N)NC(=O)c1cnn(C)c1 40352257 WGNDVAXJLILEDJ-VIFPVBQESA-N 206.249 0.842 30 40 BCEB C[C@@H]1CN(C(=O)C(C)(C)C#N)C[C@H]1N(C)C 78895364 JVOUQZNTGOVONL-NXEZZACHSA-N 223.320 0.945 30 40 BCEB C#CC[C@H](C)OC(=O)c1ccc(=O)n(C)c1 83785514 SPFQVHBVJMLFIN-VIFPVBQESA-N 219.240 0.954 30 40 BCEB CCCS(=O)(=O)Nc1n[nH]c(C)c1C#N 97048787 CWCHVHMCLBCSLE-UHFFFAOYSA-N 228.277 0.742 30 40 BCEB C[C@@H](O)CNC1=CC(=O)C(=O)c2ccccc21 102979058 NEAPGCVGHZAKJS-MRVPVSSYSA-N 231.251 0.763 30 40 BCEB C=CCN(CCOC)C(=O)[C@@H]1CCCO1 190446802 GCZQQHQAUIIHDR-JTQLQIEISA-N 213.277 0.826 30 40 BCEB CC[C@H](C)N/C(N)=N/Cc1ccnc(C)n1 194688306 KZDRWHAPFYIRGA-QMMMGPOBSA-N 221.308 0.988 30 40 BCEB NOC(=O)c1cncc(Br)c1 481335 GWJCPYRQNVWVDH-UHFFFAOYSA-N 217.022 0.875 30 40 BCEB N#C[C@@H]1CN(Cc2ccccc2)C(=O)C1=O 1685597 DMHPNNXXUGTDAL-SNVBAGLBSA-N 214.224 0.738 30 40 BCEB N#Cc1cccc(C(=O)OCC(=O)NC2CC2)c1 3509240 QODYTHNBYIAFKR-UHFFFAOYSA-N 244.250 0.994 30 40 BCEB C=CC(=O)N(C(=O)C=C)[C@H](CS)C(=O)O 4522276 FWPUEBCDYXMXHW-ZCFIWIBFSA-N 229.257 0.097 30 40 BCEB N#Cc1cccc(C(=O)Nc2nc[nH]n2)c1 23143286 JZIVVEXVABISOM-UHFFFAOYSA-N 213.200 0.929 30 40 BCEB O=C(Cc1ccc(F)cc1)NC[C@H]1CO1 95097054 HGAIIEZNFVHSQE-JTQLQIEISA-N 209.220 0.883 30 40 BCEB COC(=O)c1ccc(CN=C(N)N)cc1OC 97021028 KSPXWXIWWUTALP-UHFFFAOYSA-N 237.259 0.255 30 40 BCEB CC#CCN1CCN(c2ccnc(C)n2)CC1 97135273 FOBZBTNLCLIYMG-UHFFFAOYSA-N 230.315 0.930 30 40 BCEB NC(=O)C[n+]1cccc(Br)c1 1955935 WVXQARGWVBMMLM-UHFFFAOYSA-O 216.058 0.222 30 40 BCEB C[N+](C)=C1S[C@H]2CS(=O)(=O)C[C@@H]2S1 3163697 VJRLKBHLPIYTLJ-WDSKDSINSA-N 238.379 0.260 30 40 BCEB COc1cccc(/C=N/N2CCN(C)CC2)c1O 3225335 MRXTUWSHTCBNAV-GXDHUFHOSA-N 249.314 0.982 30 40 BCEB C/C(N)=N/OS(=O)(=O)c1ccc(C)cc1 5415959 ATJHLRRHTHOZAF-UHFFFAOYSA-N 228.273 0.992 30 40 BCEB CN(C)/C=C\C(=O)c1nn(C)cc1[N+](=O)[O-] 12356621 FIITXULUDXDEBY-PLNGDYQASA-N 224.220 0.586 30 40 BCEB COc1nc(N=[N+]=[N-])nc(N2CCOCC2)n1 15240394 XUQVJYMCHVNIEG-UHFFFAOYSA-N 237.223 0.659 30 40 BCEB N#C[C@H]1CNC[C@]12C(=O)Nc1ccccc12 83255175 OWISKWPQNNOZGG-UFBFGSQYSA-N 213.240 0.619 30 40 BCEB in-vitro CCNC(=O)[C@@H]1CCCN([C@H](C)C#N)C1 108467776 JENRPFJCCUDVLB-NXEZZACHSA-N 209.293 0.747 30 40 BCEB CC[C@]12C(C)=C(O)C(=O)[C@@]1(C)OC(=O)[C@@H]2O 1772592021 WOTOOYHBQRNZLX-JMJZKYOTSA-N 226.228 0.474 30 40 BCEB C=CCO[C@@H]1CN(C(=O)COC)[C@@H]2COC[C@H]12 2055729673 SNPNVRVDYUEECY-HBNTYKKESA-N 241.287 0.061 30 40 BCEB C/N=C(/NCCCOC)NCc1ccccn1 78751889 BPUBZIGQAMJYQE-UHFFFAOYSA-N 236.319 0.783 30 40 BCEB C#CCN(CCC(F)(F)F)C[C@H](O)CO 83812536 MAHIIUOOSGFPFK-QMMMGPOBSA-N 225.210 0.227 30 40 BCEB COC(=O)[C@H](C)CC(=O)N(C)C[C@@H](C)C#N 89894485 XCVLXSOUYVSMJV-DTWKUNHWSA-N 226.276 0.804 30 40 BCEB O=C(Cc1ccccc1)ON1C(=O)CCC1=O 100047022 GGAVHCUOCBTTDM-UHFFFAOYSA-N 233.223 0.836 30 40 BCEB CC1=[N+]([O-])[N+]([O-])=C(c2ccccc2)/C1=N/O 103059245 FMGFLKORLZYKBC-PKNBQFBNSA-N 219.200 0.716 30 40 BCEB CCOC(=O)/C(Cc1cc[n+]([O-])cc1)=N\O 104256985 QLLKTGFWCJQIHM-LUAWRHEFSA-N 224.216 0.256 30 40 BCEB C=C(C)CN/C(N)=N/C[C@@H]1CCCN1CC 252538285 MWBIXZBUBSFCGK-NSHDSACASA-N 224.352 0.951 30 40 BCEB O=C[C@@]1(c2ccc(Cl)cc2)NC(=O)NC1=O 2044127 WYOWXQKJLGEZFV-JTQLQIEISA-N 238.630 0.574 30 40 BCEB CCCNC(=O)CNC(=O)c1ccc(C#N)cc1 14245587 JWERQGSUFNSXDZ-UHFFFAOYSA-N 245.282 0.814 30 40 BCEB CN(C)c1nc(N)c(C#N)c(C#N)c1C#N 31669950 NZBSPFRVUFSZJU-UHFFFAOYSA-N 212.216 0.345 30 40 BCEB O=C(O)CN/C=C1/C(=O)Oc2ccccc2C1=O 59171409 NMPCGZSUIYZGKU-VMPITWQZSA-N 247.206 0.346 30 40 BCEB C[C@@H]1CN(C(=O)C(C)(C)C#N)C[C@@H]1N(C)C 78895353 JVOUQZNTGOVONL-ZJUUUORDSA-N 223.320 0.945 30 40 BCEB CC(C)(C)C(=O)[C@H]1[C@@]2(C#N)C(N)=NC(=O)[C@]12C#N 100246693 CEAUOTALZQQKAH-QNRPFLCFSA-N 244.254 0.149 30 40 BCEB N/C(=N\N=C\c1ccccc1F)c1nonc1N 8555616 PFPQULLHZLJORO-LHHJGKSTSA-N 248.221 0.530 30 40 BCEB CCS(=O)(=O)N1CCC(=NO)CC1 12913073 AKKIRMABQCXIJF-UHFFFAOYSA-N 206.267 0.262 30 40 BCEB CC(=O)CSc1ncc(C#N)c(N)n1 19796927 MSJYGNGYUOTYLY-UHFFFAOYSA-N 208.246 0.612 30 40 BCEB C#CCNS(=O)(=O)c1cccc(C#N)c1 8190426 MGJWTALXJGQBSN-UHFFFAOYSA-N 220.253 0.470 30 40 BCEB COC(=O)/C(=N\Nc1ccccc1N)C(C)=O 16138719 ZXDKUXKZSIGIJQ-UVTDQMKNSA-N 235.243 0.799 30 40 BCEB CC(C)(C)OC(=O)N[C@H]1C(=O)N(O)C1(C)C 34204934 ZJWYRRRUDWGVEC-LURJTMIESA-N 230.264 0.890 30 40 BCEB CC(C)(C)OC(=O)C[n+]1ccc(C(N)=O)cc1 1831543 YUBDHGDFDQOGOJ-UHFFFAOYSA-O 237.279 0.415 30 40 BCEB C=CCNc1nc(OCC)nc(N(C)C)n1 4917689 CFWUOXDEJCPSPV-UHFFFAOYSA-N 223.280 0.934 30 40 BCEB C=CCSc1nnc2nc(O)cc(N)n12 8989750 YTJLADDVYDPFSF-UHFFFAOYSA-N 223.261 0.690 30 40 BCEB CN(C)CCCNC(=O)/C(=N\O)c1ccccc1 13118466 GYTZSSNZKJWKKX-QINSGFPZSA-N 249.314 0.933 30 40 BCEB Cc1ccc(/C=N\n2nnnc2N)cc1[N+](=O)[O-] 30734445 GBWCTEOKIXGLND-WZUFQYTHSA-N 247.218 0.354 30 40 BCEB N/C(=N\OC(=O)c1ccccc1)c1ncon1 38812207 LZCAZDBLXGLETN-UHFFFAOYSA-N 232.199 0.547 30 40 BCEB Cn1c(CO)cnc1Sc1nccnc1C#N 75877604 NPRUUMALNQRDBR-UHFFFAOYSA-N 247.283 0.725 30 40 BCEB CNC(=O)[C@@H]1CCCN(c2ccc(C#N)cn2)C1 78619822 CPITWCONPDRXDK-LLVKDONJSA-N 244.298 0.916 30 40 BCEB N#Cc1cc(CNC2(C(N)=O)CC2)ccc1F 97110460 XJCTWODFMVIWCD-UHFFFAOYSA-N 233.246 0.805 30 40 BCEB NC1=C([N+](=O)[O-])C(=O)c2ccccc2C1=O 100258070 BNBMAEPCVLHWNJ-UHFFFAOYSA-N 218.168 0.513 30 40 BCEB CCCCC1[C@H](C#N)C(=O)NC(=O)[C@H]1C#N 1573173 MBMIGLAJQQPIDK-IUCAKERBSA-N 219.244 0.729 30 40 BCEB CC(=O)OC(CC[C@@H]1CO1)OC(C)=O 2022775 WEICKUOJMJTVFB-MRVPVSSYSA-N 202.206 0.618 30 40 BCEB Cc1ccccc1/C=N/Nc1cn[nH]c(=O)n1 4370235 NKGMNRCUDNCOPP-WUXMJOGZSA-N 229.243 0.919 30 40 BCEB Cc1ccc(N/N=C2\C(=O)N(C)N=C2N)cc1C 4477622 ZPNNFYFTTHOGJB-GDNBJRDFSA-N 245.286 0.816 30 40 BCEB O=C(NO)c1coc2ccccc2c1=O 5497599 GOMPBCAIKGIQAK-UHFFFAOYSA-N 205.169 0.912 30 40 BCEB CC1=NNC(=O)/C1=N\Nc1cccc(C#N)c1 12492407 MPRAMQINVFVJKB-UHFFFAOYSA-N 227.227 0.832 30 40 BCEB Cc1cc2nnc3c(N)c(C#N)c(N)nc3n2n1 22022746 FDKUSJIPOKYLDY-UHFFFAOYSA-N 240.230 0.017 30 40 BCEB CN(C)CC#CCN1C(=O)c2ccccc2C1=O 85436332 HUWODKUYIUANIH-UHFFFAOYSA-N 242.278 0.848 30 40 BCEB CSCC[C@@H](NC(C)=O)B1OCCO1 195759122 AAXIBXYVCPUGPZ-MRVPVSSYSA-N 217.099 0.318 30 40 BCEB O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1O 1498276 QQIXUFBIUARJJI-UUILKARUSA-N 233.187 0.774 30 40 BCEB C[C@@H]1CCCC[C@H]1NC(=O)Cn1cnc(C#N)n1 14143306 LQKCYLBNSCNOIA-NXEZZACHSA-N 247.302 0.845 30 40 BCEB C=CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 18101339 LBSJYBSYYCKKGS-JXUBOQSCSA-N 203.241 0.980 30 40 BCEB N#Cc1ccnc(N2CCC[C@@H](O)C2)c1 40431897 LUYRULBZAMSEFC-SNVBAGLBSA-N 203.245 0.914 30 40 BCEB in-vitro N/C(=N/C[C@@H]1CCCO1)NCc1ccccn1 58157806 JGJIRHZCSIAETP-NSHDSACASA-N 234.303 0.665 30 40 BCEB CN(C)C[C@H](O)CNC(=O)c1ccc(C#N)cc1 72257456 MZFBDCXHJGBZIP-GFCCVEGCSA-N 247.298 0.211 30 40 BCEB O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1CO1 95097022 STVHYVSFJDXADL-YWNRKNDBSA-N 247.250 0.944 30 40 BCEB C=CCN1CCN(CCO)Cc2cccnc21 96260849 NDWWZDDAPGYCHD-UHFFFAOYSA-N 233.315 0.882 30 40 BCEB CC(=O)c1ccc(C#N)cc1NC[C@@H](O)CO 97103090 LCPJZPUDOCDAFM-SNVBAGLBSA-N 234.255 0.526 30 40 BCEB O=C(Cc1cc(=O)[nH]c2ccccc12)NO 217596290 KVOCEFXHHSVIPB-UHFFFAOYSA-N 218.212 0.576 30 40 BCEB N#Cc1ccccc1COc1nnc(N)[nH]1 225970428 RFKZVGWKKWHINU-UHFFFAOYSA-N 215.216 0.838 30 40 BCEB COc1cccc(/C(O)=N/c2nnnn2C)c1 514964 GUSSTTHYZKLWIP-UHFFFAOYSA-N 233.231 0.855 30 40 BCEB CN(C)C(=S)N/N=C1/C(=O)Nc2ccccc21 5599649 ZBLUYARWWXMZJY-UHFFFAOYSA-N 248.311 0.779 30 40 BCEB O=C1CC(=O)NC(=Nc2ccc([N+](=O)[O-])cc2)N1 6392238 MLBSISPVJBUJRY-UHFFFAOYSA-N 248.198 0.218 30 40 BCEB N#CCC(=O)N1CCN(c2ccccn2)CC1 19519137 OQUKHFBVIILKOR-UHFFFAOYSA-N 230.271 0.644 30 40 BCEB N#Cc1ccc(CN2CCN(CCO)CC2)cc1 22943012 MCIDQELOPXYDOO-UHFFFAOYSA-N 245.326 0.668 30 40 BCEB CC(=O)N/C(N)=N/C(=O)c1ccccc1 39190124 MVZSFBXTPYJICT-UHFFFAOYSA-N 205.217 0.278 30 40 BCEB NC1=C(C(=O)O)C(=O)C2(CCCCC2)N1 40546711 MPMVVAKRWSPBQE-UHFFFAOYSA-N 210.233 0.117 30 40 BCEB N#C/C(=N/O)S(=O)(=O)c1ccccc1 100015916 WUECNENOORYKIB-NTMALXAHSA-N 210.214 0.772 30 40 BCEB COCCN/C(N)=N/CCc1ccccn1 195529761 FLVDCCGWMHQUOA-UHFFFAOYSA-N 222.292 0.175 30 40 BCEB O=c1nc(N/N=C/c2ccccc2F)cn[nH]1 5009439 WKGFMWWUXXEPLX-LFYBBSHMSA-N 233.206 0.750 30 40 BCEB C=C(C)C(=O)N[C@]1(C)CCS(=O)(=O)C1 5613173 MEZXUNREUHZIFI-SECBINFHSA-N 217.290 0.256 30 40 BCEB COc1cc([N+](=O)[O-])cc(/C=N/N)c1O 16194944 OUFPYKDBKWFVJB-ONNFQVAWSA-N 211.177 0.602 30 40 BCEB CN(/N=C\c1ccccn1)C1=NCCN1 17253849 XLZDQPPQHAVPIQ-ZSOIEALJSA-N 203.249 0.307 30 40 BCEB CCOC(=O)[C@H](C#N)[C@@H](C(C)=O)C(=O)OCC 1710104 YGEHAUFAVKNINQ-RKDXNWHRSA-N 241.243 0.458 30 40 BCEB Cc1nn(C)c(N2CCNCC2)c1C#N 82379548 CZIMMTNJXMKYTG-UHFFFAOYSA-N 205.265 0.010 30 40 BCEB in-vitro CCCCN/C(N)=N/Cc1nnc2n1CCC2 69536553 QOLFAEAKGCXWTC-UHFFFAOYSA-N 236.323 0.429 30 40 BCEB N/C(COc1ccccc1/C=N/O)=N\O 96838247 QTSBUJQNWIYIBI-VZUCSPMQSA-N 209.205 0.620 30 40 BCEB C=C[C@@H](C)NC(=O)N1CC(=O)N(CC)C1 195580063 ISWRGTMMUZVZQL-MRVPVSSYSA-N 211.265 0.392 30 40 BCEB N#CC1CN(C(=O)c2ccncc2F)C1 253472644 OBLGWYANFMCWIX-UHFFFAOYSA-N 205.192 0.816 30 40 BCEB N#CC(C#N)=NNc1ccc(S(N)(=O)=O)cc1 378210 TWBVMOQTLIEEFC-UHFFFAOYSA-N 249.255 0.149 30 40 BCEB CCC1(CC)[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 1671588 FBTAXAUKVNXAEV-YUMQZZPRSA-N 219.244 0.729 30 40 BCEB in-vitro C=CCNC[C@H]1O[C@H](OC)[C@@H]2OC(C)(C)O[C@H]12 5024052 LGBOXHJCVMWFNE-DBIOUOCHSA-N 243.303 0.653 30 40 BCEB C/C(=N\NC(N)=S)c1cccc(N)c1 5260656 FJCDJOPKILSQQC-WUXMJOGZSA-N 208.290 0.826 30 40 BCEB C=CCn1nnc(/C(C)=N\NC(N)=S)c1C 16948729 AJQXWRUFLXTMQE-WDZFZDKYSA-N 238.320 0.330 30 40 BCEB Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2ccco2)n1 16958268 DOORNDGPAREHLQ-QMMMGPOBSA-N 245.242 0.853 30 40 BCEB COCCN1CCN([C@@H](C)CC#N)C[C@H]1C 69972509 SMLXCXHVPIJQBN-NWDGAFQWSA-N 225.336 0.941 30 40 BCEB C#CCNC(=O)CSC[C@H]1CCCO1 72278351 DJIMTACVEAYCOB-SECBINFHSA-N 213.302 0.648 30 40 BCEB CC(C)CC1(C)[C@H](C#N)C(=O)NC(=O)[C@H]1C#N 1671584 AIALNDMYGLCNJD-RKDXNWHRSA-N 233.271 0.975 30 40 BCEB N/C(=N\O)c1ccc(CN2CCOCC2)cc1 21958222 QSAPHZRVDUEBNK-UHFFFAOYSA-N 235.287 0.613 30 40 BCEB C=CCNC(=O)[C@H]1CC(=O)N(C(C)C)C1 52411419 WGGNRXZNLBXCPN-VIFPVBQESA-N 210.277 0.546 30 40 BCEB C#CCN1CCOCC2(CCOCC2)C1 97372257 BAAYIYCZQTXOKF-UHFFFAOYSA-N 209.289 0.749 30 40 BCEB CCOc1ccc(/C=N/n2nnnc2N)cc1O 531524 FBUPUTUNMNFNGW-WUXMJOGZSA-N 248.246 0.242 30 40 BCEB C=CCNC(=S)N[C@@]1(C)CCS(=O)(=O)C1 4304571 UHROJAJPLIKRPJ-VIFPVBQESA-N 248.373 0.214 30 40 BCEB CC(=O)Nc1ccc([C@@H]2NCC(=O)N2O)cc1 4809320 KZFFFOJWWBCKKB-LLVKDONJSA-N 235.243 0.465 30 40 BCEB C[C@@H](OC(=O)/C=C/c1ccccc1C#N)C(N)=O 11186203 DTCXVOJNHNSJKT-XCODYQFDSA-N 244.250 0.988 30 40 BCEB C=C(Cl)COC(=O)c1nccnc1N 22987848 AJCWHAITELWYLP-UHFFFAOYSA-N 213.624 0.968 30 40 BCEB CN(Cc1cn[nH]c1)C(=O)c1ccc(C#N)cn1 70228984 QTERELXALOADSF-UHFFFAOYSA-N 241.254 0.949 30 40 BCEB C#CCNC(=O)N[C@H]1CCC[C@H]1n1ccnc1 81471824 DULCYIQUMFITKE-WDEREUQCSA-N 232.287 0.909 30 40 BCEB CCOC(=O)[C@H](C#N)[C@H](C(C)=O)C(=O)OCC 1710106 YGEHAUFAVKNINQ-BDAKNGLRSA-N 241.243 0.458 30 40 BCEB Cc1ccc(N/N=C(/C#N)C(N)=O)cc1 3086323 MFDVYOUIACHNGX-ZROIWOOFSA-N 202.217 0.772 30 40 BCEB CCOC(=O)C/C(C)=N/Nc1nnc(C)n1N 4481661 JEZSRQKHOOKKSW-IZZDOVSWSA-N 240.267 0.041 30 40 BCEB C=CCNC(=O)CNC(=O)NCc1ccccc1 24713787 WXTMHTSEWXZQMB-UHFFFAOYSA-N 247.298 0.788 30 40 BCEB C=CCn1c(=O)oc(=O)c2cccnc21 39646156 XNSVQPAEYHFRMN-UHFFFAOYSA-N 204.185 0.536 30 40 BCEB COCCN/C(N)=N/Cc1ccc(OC)nc1 195529774 ROXVRSQYBLCCGF-UHFFFAOYSA-N 238.291 0.141 30 40 BCEB CC(C)(C)OC(=O)[C@H]1CC(=O)N(O)C1 521398858 PNMVWUIRCTWGQZ-LURJTMIESA-N 201.222 0.566 30 40 BCEB CC(=O)N[C@H](C)CC1=CC(=O)C(C)=CC1=O 1565542 GEQBCAUJFWFFDW-MRVPVSSYSA-N 221.256 0.926 30 40 BCEB Cc1ncc(CO)c(/C=N/n2cnnc2)c1O 7891946 NBNRHKNCHFFYTL-LZWSPWQCSA-N 233.231 0.062 30 40 BCEB C/C(C[C@H]1CC(C)(C)OC1=O)=N\NC(N)=S 13687909 GVWJKWINDZCJTD-NYYVKIQXSA-N 243.332 0.927 30 40 BCEB N#CC1(C#N)[C@@H](C(=O)c2ccccc2)[C@H]1C(N)=O 15109866 JJZLMAVDIQQSTE-ZJUUUORDSA-N 239.234 0.634 30 40 BCEB CCCNC(=O)C/C(C)=N/NC(N)=S 18173432 USLPHQMJOSAQHT-IZZDOVSWSA-N 216.310 0.112 30 40 BCEB C#CCCCCC(=O)Nc1nncn1C 97102672 ZVDHZSPDEBBNPD-UHFFFAOYSA-N 206.249 0.947 30 40 BCEB COC(=O)/C(Cc1ccc(O)cc1)=N/O 100544482 YPSPDGUMPSSYDS-PKNBQFBNSA-N 209.201 0.938 30 40 BCEB CCOC(=O)CC(C#N)(C#N)CC(=O)OCC 1582302 ATCRXJYHZSNQFI-UHFFFAOYSA-N 238.243 0.926 30 40 BCEB COc1ccc(/C=N/n2cnnn2)cc1OC 4402350 XCVRXXKCQOVGAQ-WUXMJOGZSA-N 233.231 0.573 30 40 BCEB N/C(=N\N=C\Cc1ccccc1)c1nonc1N 6474761 ATWHDQNSUFJQTC-VGOFMYFVSA-N 244.258 0.586 30 40 BCEB CC[C@H](C)NC(=O)Cn1c(N)nc(C#N)c1C#N 12734219 WRHHRIYJYQKHNW-ZETCQYMHSA-N 246.274 0.123 30 40 BCEB N#CCCN(CCO)Cc1ccccn1 75104324 OTRLZNZCFAXPET-UHFFFAOYSA-N 205.261 0.790 30 40 BCEB CCO[C@@H]1C[C@H](N/C(=N/C)NC)C1(C)C 76061737 SFPQJUMYMNUOJD-DTWKUNHWSA-N 213.325 0.985 30 40 BCEB COc1ccc2c(=O)n(CC#N)cnc2c1 95980512 DXTHEPYAWJBIEC-UHFFFAOYSA-N 215.212 0.929 30 40 BCEB CCS(=O)(=O)[C@@H]1CC[C@@](C#N)(C=O)C1 217943454 RNRIAOQSOPZVKU-RKDXNWHRSA-N 215.274 0.682 30 40 BCEB NOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N 4014540 KVHZAJFMGAJPNB-UHFFFAOYSA-N 242.147 0.116 30 40 BCEB C=CCC1(CCC)C(=O)NC(=O)NC1=O 5649441 JLGWSCSPIJQFQK-UHFFFAOYSA-N 210.233 0.715 30 40 BCEB COCCN1CCN(c2cc(C#N)ccn2)CC1 43533862 XYSDUPHJMXZBOS-UHFFFAOYSA-N 246.314 0.722 30 40 BCEB N/C(CS(=O)(=O)Cc1ccccc1)=N\O 49538550 XHGYEVLKRKNEIT-UHFFFAOYSA-N 228.273 0.348 30 40 BCEB O=C(ON1C(=O)CCC1=O)c1ccncc1 68569534 HGXKPWIZIGSPFW-UHFFFAOYSA-N 220.184 0.302 30 40 BCEB COCCNc1ccc(CN=C(N)N)cc1 72296320 GTOUNGQHBWMERK-UHFFFAOYSA-N 222.292 0.518 30 40 BCEB C=CCOCCCC(=O)n1ncc(C#N)c1N 96436225 ABEPCJMKMHHWCS-UHFFFAOYSA-N 234.259 0.960 30 40 BCEB Cn1nnnc1S[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100965776 BLTFCELJRBGDBR-ONJBACPMSA-N 239.304 0.931 30 40 BCEB C=C[C@](C)(O)CC/C=C(\CO)C(=O)OC 137529233 ZMYLTLIECAVXTL-LAHYYIKRSA-N 214.261 0.795 30 40 BCEB biogenic,in-vitro C=C(C)[C@@H]1C(=O)NC(=O)N(CCC)C1=O 1714760 QOMDYOZSJXSSJF-SSDOTTSWSA-N 210.233 0.667 30 40 BCEB C(\Cc1ccc2c(c1)OCO2)=N/N=C1NCCN1 6513364 FSZKAMPMVBOPGE-SYZQJQIISA-N 246.270 0.492 30 40 BCEB CC/N=C(\NC)N(C)CCOCC1CC1 97021930 GZQVGMAFNJCCPG-UHFFFAOYSA-N 213.325 0.940 30 40 BCEB CNC(=S)N/N=C/c1cccc(C(=O)O)c1 361403 YBQAXPZIADNEME-WUXMJOGZSA-N 237.284 0.813 30 40 BCEB C#CCOC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 5217570 QCSSUIBWACADBM-KZVJFYERSA-N 224.212 0.041 30 40 BCEB C#CCNC(=O)CSc1nnc2ccccn12 8245170 ATDNRDUXZXVTBY-UHFFFAOYSA-N 246.295 0.571 30 40 BCEB COc1ccc2[nH]c(=O)c(/C(N)=N/O)cc2c1 22119492 IOCDYVUEPWGDOR-UHFFFAOYSA-N 233.227 0.631 30 40 BCEB C=CCNC(=O)c1cnn2cccnc12 43522939 XYLIDCGAJRHVIZ-UHFFFAOYSA-N 202.217 0.645 30 40 BCEB CCN(CC)C(=O)CN=C(N(C)C)N(C)C 72272528 OUGXQQQMNDUFEU-UHFFFAOYSA-N 228.340 0.334 30 40 BCEB C/C(Cl)=C(/O)N=C(CCC(N)=O)C(=O)O 1560408671 OLCMXLAXJGDGRZ-ABTFXSEZSA-N 234.639 0.763 30 40 BCEB CC(C)OC(=O)[C@H](NC=O)C(C)(C)S 5008959 HFUJPGIWUXWVFJ-ZETCQYMHSA-N 219.306 0.761 30 40 BCEB COCCNC(=O)C(=O)Nc1ccccc1C#N 5184044 KPMILAIOHDLCMX-UHFFFAOYSA-N 247.254 0.259 30 40 BCEB CC/N=C1\S[C@H](C(N)=O)CC(=O)N1CC 17749049 MYXRUFRVJSTKTM-UPKCTGGXSA-N 229.305 0.202 30 40 BCEB CCC(CC)NC(=O)CO/N=C(\N)CCOC 58081308 IKVZHSXWOQFZII-UHFFFAOYSA-N 245.323 0.617 30 40 BCEB CC[C@@H](CN/C(N)=N/C1CC1)N1CCCC1 66245286 CEKXPLNXTIYIBB-NSHDSACASA-N 224.352 0.928 30 40 BCEB CN1CCN(N[C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1 100988718 QTNHSTRWIPBCKE-BJWDEPHASA-N 238.335 0.367 30 40 BCEB C=C(C)CN/C(N)=N/Cc1cc(C)on1 225547026 VJNSWPYZDRMAMT-UHFFFAOYSA-N 208.265 0.963 30 40 BCEB COC(=O)C1=C[C@@H]2C(C(C)=O)=C(C)O[C@H]2O1 165721 ANEOMTWFJPDKKX-HQJQHLMTSA-N 224.212 0.909 30 40 BCEB COc1ccccc1/C=N/n1nnnc1N 240909 DONQTFSCZZGZOE-IZZDOVSWSA-N 218.220 0.146 30 40 BCEB CC/C(=C\C(=N\O)C(N)=O)[C@H](C)[N+](=O)[O-] 1890141 MZAGXDHQGXUDDX-SYHHRTIVSA-N 215.209 0.304 30 40 BCEB CO[C@@H]1C(=O)N(c2cccc(F)c2)[C@@H]1C=O 218281325 BUIAUSBDPNBXLX-ZJUUUORDSA-N 223.203 0.755 30 40 BCEB CN1CC[C@H]2C3=CC(=O)C(=O)C=C3N(C)[C@@H]21 256049831 BQPQTXKDVSKPDJ-MADCSZMMSA-N 218.256 0.172 30 40 BCEB N#C[C@H](C(N)=O)[C@@H]1OC(=O)C(Cl)=C1Cl 3169094 USDKWYVXJMNBFY-VHUNDSFISA-N 235.026 0.226 30 40 BCEB Cc1cc(C)nc(/N=C2/NC(=O)CS2)n1 4355924 YFWKABUFPRRMFF-UHFFFAOYSA-N 222.273 0.944 30 40 BCEB Cc1[nH]c(=O)n(-c2ccccc2)c(=O)c1/C=N/O 5401296 TWLWZNVTRDUFEO-NTUHNPAUSA-N 245.238 0.642 30 40 BCEB N#Cc1ccc([C@H]2C=C(C(=O)O)NC(=O)N2)cc1 5517580 ILMRHVOUAXJTBC-SECBINFHSA-N 243.222 0.881 30 40 BCEB C=C(C)CNC(=S)N1CCN(C=O)CC1 6262202 NJKZCYXDSFTMNX-UHFFFAOYSA-N 227.333 0.211 30 40 BCEB Nc1nc(N)c(/N=C/c2ccco2)c(=O)[nH]1 12374869 NPPPNPAMRPPBBK-UUILKARUSA-N 219.204 0.278 30 40 BCEB CN(C)c1ccc(/C=N\NC(N)=S)cc1 12410154 MUDHKEQEBJQRRG-GHXNOFRVSA-N 222.317 0.920 30 40 BCEB CCOC(Cn1cnc(C#N)n1)OCC 72266388 UREHFTDAZBNOHQ-UHFFFAOYSA-N 210.237 0.549 30 40 BCEB in-vitro C=CCN(CCO)c1ccc([N+](=O)[O-])cn1 76064164 ICBQKYWMPNYZCP-UHFFFAOYSA-N 223.232 0.975 30 40 BCEB O=C(ON1C(=O)CCC1=O)[C@H]1C[C@@H]2C=C[C@H]1C2 100362795 XMCIHUNYRDAXMZ-VGMNWLOBSA-N 235.239 0.806 30 40 BCEB O=C(O)CCNC1=CC(=O)C(=O)c2ccccc21 104826389 XDYLDOKHXVNXSF-UHFFFAOYSA-N 245.234 0.857 30 40 BCEB O=C(/C=C/c1cnc[nH]1)ON1C(=O)CCC1=O 196077328 ABVKJLVPKPEQEW-DAFODLJHSA-N 235.199 0.030 30 40 BCEB C[C@H](N)C(=O)N(C)Cc1cccc(C#N)c1 37807947 RAQPZCDRRBSPGY-VIFPVBQESA-N 217.272 0.864 30 40 BCEB C=CCN(C)CC1CCN(CCO)CC1 69628282 CHHVMWDCZWYXDD-UHFFFAOYSA-N 212.337 0.809 30 40 BCEB CCOC(=O)/C(=C\N(C)C)n1cc(C#N)nn1 91294484 ZQOBTQXOHGZNRL-VQHVLOKHSA-N 235.247 0.073 30 40 BCEB C=C(Cl)CN1CCS(=O)(=O)C[C@H]1C 98012744 VEAFZWQAXQIGJU-MRVPVSSYSA-N 223.725 0.858 30 40 BCEB CN(C)/C(N)=N/CCCOC[C@@H]1CCCO1 170908763 ICXMWYDZBXCWBS-JTQLQIEISA-N 229.324 0.448 30 40 BCEB C#CCNC(=O)[C@H]1C(=O)NC[C@@H]1C(C)(C)C 585149789 NVBVFTMHIDGAGX-IUCAKERBSA-N 222.288 0.144 30 40 BCEB CC[C@@]1(C)CC(C#N)(C#N)C(=O)NC1=O 1589415 XGERQCDJKQXLES-VIFPVBQESA-N 205.217 0.483 30 40 BCEB NC(=S)N/N=C/c1nccc2c(N)cccc12 5162114 MLTULNASULCZLR-GIDUJCDVSA-N 245.311 0.984 30 40 BCEB C=CCN1CCN(C(C)C)C(=O)[C@@]12CCNC2 96076955 AWZLBGULKNFWHA-ZDUSSCGKSA-N 237.347 0.457 30 40 BCEB N#CNC(=N)NC1=CC(=O)C(=O)c2ccccc21 1714333 SQIDKSFIDAVSSL-UHFFFAOYSA-N 240.222 0.388 30 40 BCEB CC1(C)CC(=O)C(=CNC(N)=S)C(=O)C1 5734407 XOHQVYGWWPKLTA-UHFFFAOYSA-N 226.301 0.662 30 40 BCEB C[C@@]1(O)C(=O)C=Cc2c1ccc(O)c2CO 13328033 YFFBGKSSWQKSMK-LBPRGKRZSA-N 220.224 0.688 30 40 BCEB biogenic,in-vitro N#Cc1ccc(N2CCC[C@@H]2C(N)=O)nc1 20295088 AEURVDSCPXRMOC-SECBINFHSA-N 216.244 0.407 30 40 BCEB CCN(CC)CCC/N=C(\N)NCCOC 72280337 SGOQGFSKAIQAMV-UHFFFAOYSA-N 230.356 0.269 30 40 BCEB CO/N=C/[C@@H]1C(=O)NN=C1c1ccccc1 100925911 HVZLFTFMCUNAQK-SZUMLMDFSA-N 217.228 0.769 30 40 BCEB COC[C@@H]1C[C@H](C)[C@@](C#N)(S(C)(=O)=O)C1 110770657 FMJLWSNQWCFOEL-IVZWLZJFSA-N 231.317 0.986 30 40 BCEB CN(C)C(=O)CN(C)c1ccc(C#N)cn1 37250477 WAVMDTCQVMDTQF-UHFFFAOYSA-N 218.260 0.478 30 40 BCEB C[C@H]1CN(CCC#N)CCN1C[C@@H](C)O 71876917 RFXFFUDVOWXMOT-WDEREUQCSA-N 211.309 0.287 30 40 BCEB C=CCNC(=O)[C@@H](C#N)c1ccccn1 95455097 FZMULNDTDPGIRV-VIFPVBQESA-N 201.229 0.991 30 40 BCEB O=C(O)CN/N=C/c1ccc([N+](=O)[O-])o1 96031825 YVUZTCSWXFILQY-FPYGCLRLSA-N 213.149 0.196 30 40 BCEB in-vitro C=CCN1C(=O)NC(=O)/C(=C(/C)NC2CC2)C1=O 5816524 ODFMPVDHHGKODC-VQHVLOKHSA-N 249.270 0.277 30 40 BCEB N#CCN1CCN(c2ccccn2)CC1 11947280 IXVQGYYGVSSBAP-UHFFFAOYSA-N 202.261 0.727 30 40 BCEB O=C(NO)/C(CC(=O)c1cccc(O)c1)=N/O 17142029 OGUGNADMKXXUKV-DHZHZOJOSA-N 238.199 0.301 30 40 BCEB C1CN(c2nsnc2OC[C@@H]2CO2)CCO1 34279436 ZGZYFNICRHUUGD-ZETCQYMHSA-N 243.288 0.152 30 40 BCEB in-vitro C=CCNC(=O)[C@@H](C)N1CCC([C@H](C)O)CC1 71897318 AWNFZMJWEUKETE-MNOVXSKESA-N 240.347 0.770 30 40 BCEB C#CCCCC(=O)N1CC(=O)NCC1(C)C 282608172 IAEHZMUIGOSPPB-UHFFFAOYSA-N 222.288 0.527 30 40 BCEB C#Cc1cccc(NC(=O)NCC(=O)NC)c1 43983052 KRFKLTBGLXBRBY-UHFFFAOYSA-N 231.255 0.535 30 40 BCEB C=CCn1c(C2CC2)nnc1S(C)(=O)=O 86170069 LTLDKIWNPDWYSW-UHFFFAOYSA-N 227.289 0.745 30 40 BCEB C#CCNC(=O)c1c(C)nn(CC)c1C 95096757 PZUXBMVAVKYGTE-UHFFFAOYSA-N 205.261 0.883 30 40 BCEB C=CCOC[C@@H](COC(C)=O)OC[C@H]1CO1 5378747 PFBCGUUIJSVYFV-QWRGUYRKSA-N 230.260 0.536 30 40 BCEB C=CCOC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 5674924 COOFMVQFVUDIIA-MRVPVSSYSA-N 233.289 0.428 30 40 BCEB CO/N=C(\C(=O)O)c1cn2ccccc2n1 6150110 YBSCLRJQPCGAQT-XFXZXTDPSA-N 219.200 0.769 30 40 BCEB CCC[C@H]1N/C(=N/N)NC(C)=C1C(=O)OCC 6636391 GEZQGOZPDPACQX-MRVPVSSYSA-N 240.307 0.415 30 40 BCEB N#Cc1ccc(NCC(=O)N2CCNC2=O)cc1 9220646 QOWKFCUZRBPZSF-UHFFFAOYSA-N 244.254 0.522 30 40 BCEB N#CCS(=O)(=O)c1ccccc1C(=O)O 19426303 JRTIKMQMPXQCEJ-UHFFFAOYSA-N 225.225 0.682 30 40 BCEB in-vitro CN(CCC#N)C(=O)CN1CCSCC1 34674352 JTLWDOYSHXLSRJ-UHFFFAOYSA-N 227.333 0.407 30 40 BCEB N#Cc1ccc(N2CCN(C=O)CC2)nc1 49815976 FVJYTBJMDHNQJO-UHFFFAOYSA-N 216.244 0.232 30 40 BCEB CC(C)(C)/C(=N\O)[C@H](CO)S(C)(=O)=O 96524664 BCTWKIRYJTYNNJ-XFIBDXMASA-N 223.294 0.268 30 40 BCEB Cc1ccc2c(c1)/C(=N/NC(=N)N)C(=O)N2 189060 XWXNLCHGVUAHFZ-UHFFFAOYSA-N 217.232 0.134 30 40 BCEB O=[N+]([O-])c1ccc(/C=N/N2CCOCC2)o1 3576201 PRECDDVTRIELSX-JXMROGBWSA-N 225.204 0.854 30 40 BCEB C=CCNC(=S)N[C@]1(C)CCS(=O)(=O)C1 4304580 UHROJAJPLIKRPJ-SECBINFHSA-N 248.373 0.214 30 40 BCEB N#Cc1ccccc1NC(=O)C(=O)NC1CC1 5184051 MPCNHZBBEKMIMJ-UHFFFAOYSA-N 229.239 0.775 30 40 BCEB O=c1cc(/C=N/Nc2ccccc2)nc(O)[nH]1 17419160 NCVGVHHCANFQMT-KPKJPENVSA-N 230.227 0.922 30 40 BCEB C#CCNC(=O)CN1CCCCCC1=O 26259943 CFBFRQNOAMCASY-UHFFFAOYSA-N 208.261 0.138 30 40 BCEB CSc1nc2c(C#N)cnn2c(N)c1C#N 39964243 UORWRDRLRYPIQU-UHFFFAOYSA-N 230.256 0.777 30 40 BCEB Cc1cc(C)n(CCC/N=C(\N)N(C)C)n1 170905951 IIZIJXHVWPVSAW-UHFFFAOYSA-N 223.324 0.766 30 40 BCEB C[C@@H]1COC(=O)/C(=N/Nc2ccccc2)N1 75490 RCKRUGGUXUFKEB-MRVPVSSYSA-N 219.244 0.947 30 40 BCEB C=C(C)CN(CC)C(=O)Cn1cncn1 42034894 ZDXSEKSQHOJAEU-UHFFFAOYSA-N 208.265 0.703 30 40 BCEB COCC/N=C(/N)NCCc1nc(C)cs1 58184972 PEMCXXWXKJJFQH-UHFFFAOYSA-N 242.348 0.545 30 40 BCEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O 8300012 TUONZRHSLDEGLW-GARJFASQSA-N 244.360 0.432 30 40 BCEB biogenic,in-vitro CC(=O)/C(=N/Nc1cc(C)ccc1O)C(N)=O 18284093 GQFPZXWRZFEBOU-UVTDQMKNSA-N 235.243 0.543 30 40 BCEB CC(C)(C)OC(=O)N[C@H]1CN(O)C1=O 22052544 RIBKFUFXCHRYDR-YFKPBYRVSA-N 202.210 0.111 30 40 BCEB in-vitro N#CCSCC(=O)NCCc1ccccn1 41807380 VVELVMLEELMOIZ-UHFFFAOYSA-N 235.312 0.997 30 40 BCEB O=S1(=O)CC[C@H](/N=C2/CCCCCN2)C1 73666977 PRRZYVAQQCJIEQ-VIFPVBQESA-N 230.333 0.736 30 40 BCEB N#Cc1nccnc1NCCSCCCO 78529044 VERXYXWSDCVGMA-UHFFFAOYSA-N 238.316 0.876 30 40 BCEB N#Cc1c(O)nc2c(c1C(=O)O)CCC2 82380776 KTYPFYXOYAYTGX-UHFFFAOYSA-N 204.185 0.846 30 40 BCEB C#CCN(CC#CC)C(=O)NCCOC 84670761 GCTYJPPNRMHLMC-UHFFFAOYSA-N 208.261 0.301 30 40 BCEB C=CCCN1C(=O)N[C@](C)(COC)C1=O 96419526 IJNJTCAJQBWYKV-SNVBAGLBSA-N 212.249 0.519 30 40 BCEB O=C(c1cccnc1)N1CC[C@H]2O[C@@H]2C1 103719075 FPEGFCYDJFMQFY-NXEZZACHSA-N 204.229 0.695 30 40 BCEB CCNC(=NC[C@H]1CCCS1(=O)=O)NCC 130674552 TVNCHXIGBHBGQL-SECBINFHSA-N 247.364 0.139 30 40 BCEB COC(=O)c1cc2n(n1)CCC/C2=N/O 390828055 OBILDHBHIRHXAN-WDZFZDKYSA-N 209.205 0.642 30 40 BCEB CN(C)CCNC(=O)c1ccc(/C=N/O)nc1 174346 DULBOSHHAUFAOV-RIYZIHGNSA-N 236.275 0.181 30 40 BCEB N#CCCSc1n[nH]c(=O)n1C1CC1 8212344 LPPFALDBCOWHGR-UHFFFAOYSA-N 210.262 0.912 30 40 BCEB N#C/C(=N\Nc1ccc(C#N)cc1)C(N)=O 13940149 NSVBCLOFHYMEIV-OQLLNIDSSA-N 213.200 0.335 30 40 BCEB CC(C)(C)N1CC(OS(C)(=O)=O)C1 26422648 RGNVMDVHVBFRPL-UHFFFAOYSA-N 207.295 0.445 30 40 BCEB COCC/N=C(\N)NCc1csc(C)n1 58166048 MRYABSHOCRSJIA-UHFFFAOYSA-N 228.321 0.502 30 40 BCEB C[C@@]1(C/N=C(\N)N2CCOCC2)CCCO1 151246935 KYTMUUCWCYNPJP-NSHDSACASA-N 227.308 0.202 30 40 BCEB CC(=O)Nc1nc(C)c(CCC#N)c(=O)[nH]1 17014248 LMOAPYPWWMPIQW-UHFFFAOYSA-N 220.232 0.493 30 40 BCEB C=CCNC(=O)[C@@H](C)N1CCC(O)CC1 48777372 ZCPQYYPVVRFWFU-SECBINFHSA-N 212.293 0.134 30 40 BCEB CC(=O)C(=NNc1nc(C#N)c(C#N)[nH]1)C(C)=O 1414495 IPAVYHPLHUIIHX-UHFFFAOYSA-N 244.214 0.099 30 40 BCEB COc1cccnc1/C=N\NC(N)=S 17020916 MJQSKGXDQSBACJ-WZUFQYTHSA-N 210.262 0.257 30 40 BCEB C=CCn1nnn(-c2ccccc2)c1=O 34502078 WQRUQZIXTDIEOI-UHFFFAOYSA-N 202.217 0.615 30 40 BCEB N#Cc1ncoc1N1CCC(C(N)=O)CC1 28405743 LNLJBFHPSVXPBI-UHFFFAOYSA-N 220.232 0.248 30 40 BCEB N#Cc1cnn(C(=O)c2ccccn2)c1N 46439110 WQQWOJQVIHHGOU-UHFFFAOYSA-N 213.200 0.420 30 40 BCEB C=CCNC(=O)c1ccc2[nH]nnc2c1 48392024 BKRKZNIMLBDGBR-UHFFFAOYSA-N 202.217 0.874 30 40 BCEB COc1ccccc1N/N=C1\N[C@@H](C)COC1=O 75531 ORSBOQGJNYOSCE-QMMMGPOBSA-N 249.270 0.956 30 40 BCEB C/C(=N\NC(N)=S)c1c(O)cc(C)oc1=O 13856495 SHANQDPCTIFJEZ-VZUCSPMQSA-N 241.272 0.211 30 40 BCEB N#Cc1ccccc1Cn1cc(CC(=O)O)nn1 36719708 VPZOXDUDFJUMEH-UHFFFAOYSA-N 242.238 0.825 30 40 BCEB C=CCNC(=O)CN1C[C@H](C)OC[C@H]1C 45784589 ZNJXVDPWHWEWED-ZJUUUORDSA-N 212.293 0.398 30 40 BCEB N#Cc1nccnc1SCCC(=O)O 54376810 ODWKPYAUDBUDSC-UHFFFAOYSA-N 209.230 0.915 30 40 BCEB Cc1nc2[nH]c(C)c(CC#N)c(=O)n2n1 100069651 RSZJJMKWVUVECN-UHFFFAOYSA-N 203.205 0.101 30 40 BCEB CC(C)(O)C(C)(C)OB(O)c1ccncc1C#N 169917345 HVRLRLRNCNHZRO-UHFFFAOYSA-N 248.091 0.207 30 40 BCEB CC1(C)CC[C@H](C/N=C(\N)N2CCOCC2)O1 186888125 PEWOLEKOCKSBGB-SNVBAGLBSA-N 241.335 0.591 30 40 BCEB C[C@@H](C#N)N1CCC[C@H](N2CCCC2=O)C1 221368126 ICMJSOGCNRUIFZ-QWRGUYRKSA-N 221.304 0.985 30 40 BCEB O=C(c1ccncc1F)N1CC[C@@H]2O[C@H]2C1 252508432 XNIGLSOTMWWXCK-UWVGGRQHSA-N 222.219 0.834 30 40 BCEB O=C(O)c1ccc(/C=N/n2cnnc2)cc1 275338 SFOMSYHWRVDKTB-WLRTZDKTSA-N 216.200 0.859 30 40 BCEB C#CCNC(=O)[C@@]1(C)Cc2ccccc2C(=O)O1 12973764 YICKEBIEWHCBTC-CQSZACIVSA-N 243.262 0.908 30 40 BCEB C=C(C)CN1CCN(C[C@@H](C)O)[C@@H](C)C1 71877518 QYMIUHLYGAUGDS-NWDGAFQWSA-N 212.337 0.949 30 40 BCEB C=C(Br)CN1CCOC[C@H]1C(N)=O 92229125 UVOKXRNMIMCMFP-ZETCQYMHSA-N 249.108 0.081 30 40 BCEB C[C@@H](/C(=N/O)c1ccc(N)cc1)S(C)(=O)=O 96524481 PLKSNHLWPOXYNO-PCWSUNNMSA-N 242.300 0.880 30 40 BCEB O=C(NO)/C(CC(=O)c1cccc(O)c1)=N\O 104238304 OGUGNADMKXXUKV-FLIBITNWSA-N 238.199 0.301 30 40 BCEB CCNC(=NC[C@@H]1CCCS1(=O)=O)NCC 130674348 TVNCHXIGBHBGQL-VIFPVBQESA-N 247.364 0.139 30 40 BCEB N#CC1(CO)C[C@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21 217453014 GOKWKNKLYYXJHT-XKNYDFJKSA-N 241.312 0.189 30 40 BCEB N#Cc1cc(N2CCC(C(=O)O)CC2)ncn1 310401646 URSOKDYGWLWXTH-UHFFFAOYSA-N 232.243 0.649 30 40 BCEB N#Cc1ccc(NCCN2CCOCC2)c(N)c1 35674404 ZPWCHXDXKVHHCU-UHFFFAOYSA-N 246.314 0.885 30 40 BCEB Cc1nnc(Sc2ccc(C#N)cc2N)n1N 70462327 CPJFOSIMXOLASN-UHFFFAOYSA-N 246.299 0.905 30 40 BCEB O=[N+]([O-])c1ccc(/C=[N+](/[O-])CCO)o1 1567412 QSWZUVFMUIEHAG-VMPITWQZSA-N 200.150 0.109 30 40 BCEB in-man COc1cc(/C=N/NC2=NCCN2)ccc1O 3592916 SZFBDODDCDWPPU-VGOFMYFVSA-N 234.259 0.284 30 40 BCEB CCO/N=C(\N)Nc1nc(C)cc(C)n1 4577989 ODZBOLRHSBIJGF-UHFFFAOYSA-N 209.253 0.772 30 40 BCEB C=CCNC(=O)CNC(=O)c1ccoc1 36391168 WUFXDKSJNJXSRX-UHFFFAOYSA-N 208.217 0.312 30 40 BCEB C#CCNC(=O)N[C@H](C)C(C)(C)CN(C)C 85226817 BHMBCAHMBOKKCT-SNVBAGLBSA-N 225.336 0.895 30 40 BCEB C[C@H](O)CN1CCN([C@@H](C)CC#N)C[C@H]1C 106906606 NSDFZCDNIWSBSF-TUAOUCFPSA-N 225.336 0.675 30 40 BCEB O=C1C=CC(=O)N1/N=C/c1ccccc1 533937 TYHDGDBRDCAPQN-XYOKQWHBSA-N 200.197 0.946 30 40 BCEB NC1=C(Cl)C(=O)c2ncccc2C1=O 31342814 KWGIFJNXSKZGKI-UHFFFAOYSA-N 208.604 0.870 30 40 BCEB C#CCNC(=O)N1CCCN(CC(C)C)CC1 69977993 WGKXACYIMSPJQY-UHFFFAOYSA-N 237.347 0.993 30 40 BCEB N#Cc1cc(F)ccc1S(N)(=O)=O 82516609 VFNIMSJMUMUQTQ-UHFFFAOYSA-N 200.194 0.345 30 40 BCEB CCS(=O)(=O)C/C(=N/O)c1ccc(N)cc1 96524456 DYRUYKDNIVBNAZ-BENRWUELSA-N 242.300 0.882 30 40 BCEB NC(=S)N/N=C1/[C@@H]2[C@H]3[C@H]4C[C@@H]5[C@@H](C[C@@H]2[C@H]35)[C@@H]14 104202484 IBIPIUQQTDLIHO-SIJRGSRKSA-N 233.340 0.953 30 40 BCEB NC(=S)NN=C1/C(=N\O)CCC/C1=N/O 104272199 YZIXRDWVUVBLFL-VQCVYIJISA-N 229.265 0.020 30 40 BCEB C[N+]1(C)CC[C@@H](S(=O)(=O)O)C[C@H](C#N)C1 1720081 AYHXMIZRJZDSHI-RKDXNWHRSA-O 233.313 0.253 30 40 BCEB C=CCNC[C@@H]1O[C@H](OC)[C@@H]2OC(C)(C)O[C@@H]12 5024050 LGBOXHJCVMWFNE-MMWGEVLESA-N 243.303 0.653 30 40 BCEB CCCCN/C(N)=N/CCC(=O)N(CC)CC 69809864 OHIHMMOLSJDRSK-UHFFFAOYSA-N 242.367 0.949 30 40 BCEB CCOCCC1(CN=C(NC)NC)CC1 97229519 NGGJOQIPXKJFAV-UHFFFAOYSA-N 213.325 0.988 30 40 BCEB COc1ccc(S(N)(=O)=O)c(C#N)c1 238392641 FKXQEFRWIJPOII-UHFFFAOYSA-N 212.230 0.214 30 40 BCEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(O)cc1 3946792 OYQPOLNHTGQVJJ-WUXMJOGZSA-N 245.242 0.625 30 40 BCEB C#CCNC(=O)c1n[nH]c(=O)c2ccccc12 13021369 FMAHQNVWWXZAHX-UHFFFAOYSA-N 227.223 0.286 30 40 BCEB CN(CC(=O)N(C)CCC#N)CC1CC1 37903015 IXGFDFJQAQZVBE-UHFFFAOYSA-N 209.293 0.700 30 40 BCEB COCCN1CCN([C@H](C)CC#N)C[C@@H]1C 106776759 SMLXCXHVPIJQBN-NEPJUHHUSA-N 225.336 0.941 30 40 BCEB C/C(=N\NC(N)=S)C(=O)Nc1ccccc1 108016894 OJIJIWIHMFPXOR-NTUHNPAUSA-N 236.300 0.834 30 40 BCEB COc1cccc(N2C(=O)[C@@H](OC)[C@H]2C=O)c1 218280805 DARNKWLVSXCBLS-MNOVXSKESA-N 235.239 0.624 30 40 BCEB COc1cc(/C=N/N=C(N)N)cc(OC)c1O 6372448 SXXCDAJIUZFALD-WLRTZDKTSA-N 238.247 0.017 30 40 BCEB CCOC(=O)[C@H](C)/C(C)=N\NC(N)=S 13142190 IMPQYMOPTCHZIH-OMITWISVSA-N 217.294 0.395 30 40 BCEB C=Cc1nc(C#N)c(N2CCN(C)CC2)o1 36644030 SOUBYVRBXSCWHN-UHFFFAOYSA-N 218.260 0.941 30 40 BCEB Cc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1 59461662 GJJHPVJLFLLEFU-UHFFFAOYSA-N 246.226 0.129 30 40 BCEB C=C(C)COc1ccc(C(=O)NCC(N)=O)cc1 92895605 DXYBKHPNVZNVBF-UHFFFAOYSA-N 248.282 0.857 30 40 BCEB CCOC(=O)CNC=C(C(C)=O)C(C)=O 100914413 SCUASUWOFULKNI-UHFFFAOYSA-N 213.233 0.201 30 40 BCEB N#Cc1ccc(N2CC(n3nccn3)C2)nc1 1888843276 VPMYHDTZYMMHER-UHFFFAOYSA-N 226.243 0.606 30 40 BCEB N#CCn1c2c(c(=O)n3ncnc13)CCCC2 139895 QPOWQQUVBORCOC-UHFFFAOYSA-N 229.243 0.293 30 40 BCEB COc1nc2c(C)cccn2c(=O)c1C#N 390260 QONBTOFEUOTSKK-UHFFFAOYSA-N 215.212 0.883 30 40 BCEB COc1cc(CC(=O)NO)cc(OC)c1OC 5007921 INFZLXMDXXPQGA-UHFFFAOYSA-N 241.243 0.760 30 40 BCEB COc1cc(C/C(N)=N/O)cc(OC)c1 15922660 ZJTTYDBQYXTBLL-UHFFFAOYSA-N 210.233 0.993 30 40 BCEB CC1(C)CO[C@@](NN)(C(F)(F)F)C/C1=N/N 19169223 TXEJUMYLNCHJQX-NIHJLHAQSA-N 240.229 0.470 30 40 BCEB CN(C)c1ccnc(-n2cncn2)c1C#N 20218978 ZXUCBIVWJIQNIZ-UHFFFAOYSA-N 214.232 0.600 30 40 BCEB N#Cc1ncn(CCOC[C@@H]2CCCO2)c1C#N 126356620 DBTHALIAGAXDIS-JTQLQIEISA-N 246.270 0.822 30 40 BCEB CN(C)c1ccc(/C=N\n2nnnc2N)cc1 575792 WHXPQFMWYXYNKI-GHXNOFRVSA-N 231.263 0.204 30 40 BCEB CN(Cc1ccco1)C(=O)Cn1cnc(C#N)n1 21914448 SBUGZUQCMDNXNG-UHFFFAOYSA-N 245.242 0.401 30 40 BCEB CN1C(=O)c2ccc(C(=O)OCC#N)cc2C1=O 25029600 DROZCUWXINVIPV-UHFFFAOYSA-N 244.206 0.593 30 40 BCEB C/N=C(/NCc1ccco1)N1CCC(O)CC1 73885612 XBQFYBSPYYIZAW-UHFFFAOYSA-N 237.303 0.812 30 40 BCEB CCOC[C@@]1(C#N)C[C@H]1S(C)(=O)=O 217956859 JYMFYAXXRRQPCB-SFYZADRCSA-N 203.263 0.350 30 40 BCEB COc1ccc(C#N)cc1S(N)(=O)=O 218675747 RYCMGYDEQAJXHJ-UHFFFAOYSA-N 212.230 0.214 30 40 BCEB COc1cncc(C(=O)N2CC[C@H]3O[C@H]3C2)c1 242538934 JINKYGBEKUVRAV-MNOVXSKESA-N 234.255 0.704 30 40 BCEB C[N+]1(C)CC[C@H](S(=O)(=O)O)C[C@H](C#N)C1 1720083 AYHXMIZRJZDSHI-BDAKNGLRSA-O 233.313 0.253 30 40 BCEB CN(C)Cc1nc2ccccc2c(=O)n1CC#N 56635795 KWLSFFIMXSDDNQ-UHFFFAOYSA-N 242.282 0.982 30 40 BCEB CS(=O)(=O)NCc1cc(C#N)ccc1F 96428632 XQBPZYBVYBIRAE-UHFFFAOYSA-N 228.248 0.747 30 40 BCEB C#CCN1C(=O)N[C@@](CC)(c2cnn(C)c2)C1=O 97144645 NYOINSJMSQZCGX-LBPRGKRZSA-N 246.270 0.210 30 40 BCEB N#Cc1ccc(C/N=C(/N)N2CCOCC2)cc1 225546535 LZADLQSKDUHTSM-UHFFFAOYSA-N 244.298 0.705 30 40 BCEB CCNC(=NCCOC(C)C)NCC 252489780 KAFFYSSULDODJI-UHFFFAOYSA-N 201.314 0.986 30 40 BCEB CC1(C)C(C=NO)=[N+]([O-])C(C)(C)N1O 299888331 FQOGJIQWQOEKLY-UHFFFAOYSA-N 201.226 0.617 30 40 BCEB C[C@]1(O)C(=O)C=Cc2c1ccc(O)c2CO 13328035 YFFBGKSSWQKSMK-GFCCVEGCSA-N 220.224 0.688 30 40 BCEB biogenic,in-vitro CCO/N=C(/C(=O)NO)c1ccccc1 17005415 NALZVKGQDPNFMD-FMIVXFBMSA-N 208.217 0.933 30 40 BCEB CCN1CCC[C@H](CN/C(N)=N/CCOC)C1 58184852 PSVGIASKSRJYJP-LLVKDONJSA-N 242.367 0.269 30 40 BCEB N#Cc1ccc([S@](=O)C(F)(F)F)nn1 91252855 NWNRMTXFRYDCLQ-CQSZACIVSA-N 221.163 0.976 30 40 BCEB CCOC(=O)C[n+]1ccc(N(C)C)cc1 91690062 WDSZFUWIDQJXKC-UHFFFAOYSA-N 209.269 0.603 30 40 BCEB CSC[C@H](C)C(=O)N1CCOC[C@@H]1C#N 98016460 OTPJXEGSYGOOTR-IUCAKERBSA-N 228.317 0.736 30 40 BCEB NCCNCC/N=C/c1ccccc1N 136219842 JVAOMLGNBPJABU-OQLLNIDSSA-N 206.293 0.236 30 40 BCEB in-vitro N#C[C@]1(N)C[C@@H]1S(=O)(=O)c1ccccc1 217974676 NTRSZJLZJNQQLX-VHSXEESVSA-N 222.269 0.454 30 40 BCEB CNC(=NC[C@@H]1CN2CCCC[C@H]2CO1)NC 253370053 LKHXPIBXTGKROG-WDEREUQCSA-N 240.351 0.035 30 40 BCEB N#CCC(=O)Nc1ccc(-n2cnnn2)cc1 257173409 MDJWSMJIPPQFKV-UHFFFAOYSA-N 228.215 0.514 30 40 BCEB C[C@]1(c2ccc(C#N)cc2)NC(=O)NC1=O 2628593 NBPPTCRAKRHCOX-LLVKDONJSA-N 215.212 0.613 30 40 BCEB in-vitro N#Cc1cc2c([nH]c1=O)CCN(C(=O)C1CC1)C2 225680582 LMBQMDUVLSOARU-UHFFFAOYSA-N 243.266 0.541 30 40 BCEB N#Cc1ccsc1-n1cc(C#N)c(=O)[nH]c1=O 5705300 MZZCNHOEVLTJKR-UHFFFAOYSA-N 244.235 0.331 30 40 BCEB C/C(=N\NC(N)=S)c1ccc2c(c1)OCO2 5883108 HXBOIMVUUOTWTH-WUXMJOGZSA-N 237.284 0.973 30 40 BCEB C/N=C1/S[C@H](C(=O)O)CC(=O)N1C 85658196 NWIDFNCGAHZMPM-OWRQZNHBSA-N 202.235 0.021 30 40 BCEB C=CCN(CC(=O)O)C(=O)c1ccoc1 86138047 FCBGXNIWOLSAQH-UHFFFAOYSA-N 209.201 0.992 30 40 BCEB C=CCOC(=O)NCCC[C@@H](N)C(=O)O 98044182 PIBIUFMNGVYLNI-SSDOTTSWSA-N 216.237 0.091 30 40 BCEB C=CCN(C(=O)CC)[C@]1(C)CCS(=O)(=O)C1 217354993 DINGZMVQQBITDU-LLVKDONJSA-N 245.344 0.988 30 40 BCEB N/C(CCS(=O)(=O)c1ccccc1)=N/O 28051571 KCGJLEVFRBJXFH-UHFFFAOYSA-N 228.273 0.597 30 40 BCEB CCOC(=O)Cn1cnc(C#N)c1C#N 43828331 VVLBEGQDFJLUBK-UHFFFAOYSA-N 204.189 0.190 30 40 BCEB N/C(=N/Cc1nccn1C(F)F)NC1CC1 225529325 BUPDPJPNQQOOFS-UHFFFAOYSA-N 229.234 0.845 30 40 BCEB C/N=C(/N)SCCCS/C(N)=N/C 5833870 CITSJSZLCSOPMV-UHFFFAOYSA-N 220.367 0.732 30 40 BCEB CC(C)(O)/C=C/C1=CC(=O)[C@@](C)(O)C[C@@H]1O 13307548 MQTHRHQDRZPYGH-KJGQMEDRSA-N 226.272 0.325 30 40 BCEB CCCc1nc(N)c(C#N)c(N)c1C#N 19143663 YYPYUXPAQYOLFA-UHFFFAOYSA-N 201.233 0.942 30 40 BCEB C/N=C(\N)NC[C@H](C)CN1CCCCC1 52020123 FNRLMTSRKMUNOV-JTQLQIEISA-N 212.341 0.643 30 40 BCEB C=CCNC(=O)[C@H](C)N1C[C@@H](C)O[C@H](C)C1 52634473 MHYWOAQZKJWRPZ-MXWKQRLJSA-N 226.320 0.786 30 40 BCEB N#CCCN1CCC[C@H](c2ccnn2CCO)C1 89885071 KACLBCDOXLGFHW-LBPRGKRZSA-N 248.330 0.968 30 40 BCEB CC[C@H](C#N)N1CCN(C(=O)COC)CC1 97001165 FUHYKMZWEBCFTK-SNVBAGLBSA-N 225.292 0.079 30 40 BCEB CN1C[C@H](NCc2cccc(C#N)c2)CC1=O 98009395 SBZKSOISGOAWCV-GFCCVEGCSA-N 229.283 0.879 30 40 BCEB COc1ccc(C(=O)/C=C2/NCCOC2=O)cc1 102864878 ZSHXQZPBRSMZCW-DHZHZOJOSA-N 247.250 0.908 30 40 BCEB C[C@H]1C[C@H](S(C)(=O)=O)C[C@@]1(C#N)CO 110770760 DORPAMJRWFTQQS-XHNCKOQMSA-N 217.290 0.332 30 40 BCEB C=CCNC(=O)CCC(=O)NC[C@H]1CCCO1 199424448 LYLOXPLWBJJNGR-SNVBAGLBSA-N 240.303 0.364 30 40 BCEB Oc1ccc(/C=N/N2CCOCC2)c(O)c1O 3370495 QMKCXPQTYPNSFR-KPKJPENVSA-N 238.243 0.470 30 40 BCEB C/C(=N/NC(N)=S)c1ccc2c(c1)OCO2 17193005 HXBOIMVUUOTWTH-SDQBBNPISA-N 237.284 0.973 30 40 BCEB C#CCNC(=O)CCc1nc(CCC)no1 23082049 HIDJLZUAXGPPGX-UHFFFAOYSA-N 221.260 0.704 30 40 BCEB C=CCNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 34915970 AXQVRSGLKWGOEK-JTQLQIEISA-N 248.282 0.930 30 40 BCEB C#CCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 34916087 WAOVVLSSHFYXKG-NSHDSACASA-N 242.278 0.789 30 40 BCEB CN1C/C(=N/O)[C@H]2SC=C[C@@H]2S1(=O)=O 36720796 NGNRBJDLPOQUIH-UCWTYMPZSA-N 234.302 0.090 30 40 BCEB COC(=O)[C@H]1C(=O)C=C(N)C[C@@H]1c1ccco1 40162996 HZAFOFAALWDUCC-LDYMZIIASA-N 235.239 0.968 30 40 BCEB COC(=O)C(C)(C)/N=[N+](\[O-])C(C)(C)C(=O)OC 66033540 WCJCQHFSFIHXSP-QXMHVHEDSA-N 246.263 0.852 30 40 BCEB CC/N=C(\NC)NCCC(=O)N(CC)CC 83807106 HOIPBZXNQAPNIL-UHFFFAOYSA-N 228.340 0.430 30 40 BCEB CC1(C)OB(c2cccnc2C(N)=O)OC1(C)C 206104550 LACKSRRRVXIWAB-UHFFFAOYSA-N 248.091 0.480 30 40 BCEB CC1(C)OB(c2ccc(C#N)nc2N)OC1(C)C 307710305 PESKNGMATWTQCQ-UHFFFAOYSA-N 245.091 0.835 30 40 BCEB N#CCc1ccccc1CN(CCO)CCO 139597 OXDMBNQPNJDDEC-UHFFFAOYSA-N 234.299 0.539 30 40 BCEB Cc1csc(=O)n1CCn1cnc(C#N)n1 14144099 XLAPVULVOPKTEB-UHFFFAOYSA-N 235.272 0.382 30 40 BCEB CC(C)(C)C(=O)[C@@H](C#N)S(C)(=O)=O 87196373 NKGRXOXUGDODTC-ZCFIWIBFSA-N 203.263 0.538 30 40 BCEB N/C(=N\N=C(/N)c1cccnc1)c1cccnc1 95951757 IPCOUGVOBGMYKG-UHFFFAOYSA-N 240.270 0.502 30 40 BCEB N#C/C(=N\O)C(=O)NCc1ccccc1 4770260 OIJNLRRHAZUZSW-UKTHLTGXSA-N 203.201 0.657 30 40 BCEB COc1ccccc1/C=N/c1c[nH]c(=O)[nH]c1=O 5094146 MWSWPPLQDPENOX-AWNIVKPZSA-N 245.238 0.822 30 40 BCEB C#CCNC(=O)c1c(C)oc2ncn(C)c(=O)c12 12552370 MLBFANBGBACGNY-UHFFFAOYSA-N 245.238 0.198 30 40 BCEB CN(C)/C=C(/C=[N+](C)C)c1[nH]ncc1N 59299196 SHRFPMZFIYAIAD-UHFFFAOYSA-N 208.289 0.237 30 40 BCEB CC/N=C(/NCC)NCCOC[C@H]1CCOC1 69655998 DBAWMAJQGCQEDU-NSHDSACASA-N 243.351 0.615 30 40 BCEB C#CCNC(=O)N1CC[C@@H](CN(C)CCC)C1 96431342 PVNWDJMNXBAVFZ-LBPRGKRZSA-N 237.347 0.993 30 40 BCEB C=CCN(C(=O)OCC)[C@H]1CCS(=O)(=O)C1 217365234 JDKCTCNYYYZBKR-VIFPVBQESA-N 247.316 0.818 30 40 BCEB Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(N)C#N)cc1 217985819 WCGFXTUNWKRXHI-QWRGUYRKSA-N 236.296 0.762 30 40 BCEB C=CCN1CCN(C)C2(CCNCC2)C1=O 306127021 FLRABWGGYSTWLQ-UHFFFAOYSA-N 223.320 0.069 30 40 BCEB C=CCOC(=O)NCCC[C@H](N)C(=O)O 2509855 PIBIUFMNGVYLNI-ZETCQYMHSA-N 216.237 0.091 30 40 BCEB in-vitro Sc1nncn1/N=C/c1ccccn1 6455522 JPRWONFVOMMCIS-VZUCSPMQSA-N 205.246 0.844 30 40 BCEB C#CCNC(=O)[C@H]1COc2ccccc2O1 12973762 OKLRUACYQVUMCS-LLVKDONJSA-N 217.224 0.576 30 40 BCEB CN1CCN(C(=O)c2cccc(C#N)c2)CC1 19430473 HTCKMCYBZPGTQK-UHFFFAOYSA-N 229.283 0.946 30 40 BCEB CN(CC(=O)NCC#N)c1ccccc1[N+](=O)[O-] 72302832 NGTVKXGDKJEZLP-UHFFFAOYSA-N 248.242 0.671 30 40 BCEB COCCNC(=O)NCC#CCN1CCCC1 85470554 HOGNYRGZKXRNER-UHFFFAOYSA-N 239.319 0.031 30 40 BCEB Cc1nc(/N=C/N(C)C)[nH]c(=O)c1[N+](=O)[O-] 100222003 JHNLMNSDAFLKIB-RUDMXATFSA-N 225.208 0.208 30 40 BCEB in-vitro C=CCn1ccn(CC2CC2)c(=O)c1=O 1776009443 MGJFZDXYADNOIA-UHFFFAOYSA-N 206.245 0.606 30 40 BCEB C=C(C)C(=O)O[C@@H]1CCS(=O)(=O)C1 6761258 HNBIKMPYCJHYMY-SSDOTTSWSA-N 204.247 0.293 30 40 BCEB N#Cc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 21949762 KQAULSUDWUIOST-UHFFFAOYSA-N 232.243 0.876 30 40 BCEB C[C@H]1CN(CC(=O)NCCC#N)[C@@H](C)CO1 27646296 GZGYXYZBYJIMEP-UWVGGRQHSA-N 225.292 0.125 30 40 BCEB C=CCN(CC=C)S(=O)(=O)c1cnn(C)c1 65515170 OEWKPCDUCADRON-UHFFFAOYSA-N 241.316 0.783 30 40 BCEB C=CCNC(=O)N(C)C[C@H](O)C(F)(F)F 95461069 WBOWNLVZAACJIZ-LURJTMIESA-N 226.198 0.737 30 40 BCEB CC1(C)O[C@H]2/C(=N/O)[C@@H]3CO[C@H](O3)[C@@H]2O1 104085423 OCRLQRVWLPGFBQ-DJEJZWFESA-N 215.205 0.092 30 40 BCEB C[C@H](c1ccc(C#N)c(O)n1)n1cncn1 8873756 QXWKNKVVJOEREK-SSDOTTSWSA-N 215.216 0.860 30 40 BCEB N#Cc1ccc(/C=C2/NC(=O)NC2=O)cc1 168673907 OBTKOWGJCLQKMO-WEVVVXLNSA-N 213.196 0.739 30 40 BCEB N=C1N=C(O)NC(=O)/C1=N/Nc1cccc(F)c1 108154817 KGXMFLZDCRXYFG-FRKPEAEDSA-N 249.205 0.615 30 40 BCEB Cc1csc(C/N=C(\N)N2CCOCC2)n1 170909417 BTCJCDGKQCROGZ-UHFFFAOYSA-N 240.332 0.598 30 40 BCEB NC(=S)N/N=C1\C[C@H]2CC[C@H]1[C@@H]2C(=O)O 217898754 DTAKHULUYVXTBT-YYONUNJASA-N 227.289 0.306 30 40 BCEB O=C1Oc2ccc(F)cc2C(=O)[C@@H]1[N+](=O)[O-] 604221766 PPHRLNJREFWLFE-ZETCQYMHSA-N 225.131 0.573 30 40 BCEB C/C=C/C=N/n1c(CC(C)=O)nnc1CC(C)=O 3159050 TUCAYBBMJKQFLE-UAWWFITHSA-N 248.286 0.951 30 40 BCEB C=CCCC1(CC)C(=O)NC(=S)NC1=O 5599458 TYMCEDXFJVWDNT-UHFFFAOYSA-N 226.301 0.880 30 40 BCEB CC(=O)/C(=C/c1ccc2c(c1)OCO2)C(N)=O 5631534 IKQFLGYNUHTGLW-WTKPLQERSA-N 233.223 0.873 30 40 BCEB CS(=O)(=O)[C@@H](C#N)C(=O)c1ccco1 88300600 MFDVKJCTNRJCIC-ZETCQYMHSA-N 213.214 0.399 30 40 BCEB C#CC[C@@H](NC(=O)c1ccc(C)s1)C(N)=O 95441586 XSECOUYUKYYBRG-MRVPVSSYSA-N 236.296 0.664 30 40 BCEB C#CCN/C(=N/CC)N[C@@H]1C[C@@H]2CC[C@@H]1O2 195546231 UAOOXVKCICBQQY-AXFHLTTASA-N 221.304 0.495 30 40 BCEB N#C[C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccccc1 225631249 OHJJUHGEQXCXDN-WDEREUQCSA-N 237.280 0.735 30 40 BCEB CC1(C)[C@]2(C#N)C(N)=NC3(OCCO3)[C@]12C#N 268217 KFZOAGASAIYUTQ-VHSXEESVSA-N 232.243 0.118 30 40 BCEB N#CCn1nnc(-c2ccc([N+](=O)[O-])cc2)n1 422711 UOYHZXJLFIXFBL-UHFFFAOYSA-N 230.187 0.772 30 40 BCEB COc1ccc(C[C@H](C#N)C(N)=O)cc1 57523717 QJIRZBAJDXLVDZ-SECBINFHSA-N 204.229 0.863 30 40 BCEB C=CCNC(=O)CN1CCOC(C)(C)C1 65575442 CVZTZEUNSQFUAF-UHFFFAOYSA-N 212.293 0.399 30 40 BCEB C=CCOc1cccc(S(N)(=O)=O)c1 73635855 CCCWVBSCOMNSOH-UHFFFAOYSA-N 213.258 0.899 30 40 BCEB COc1ccc(C#N)c(S(N)(=O)=O)c1 84193154 DXWINJCKJZQGLF-UHFFFAOYSA-N 212.230 0.214 30 40 BCEB O=C1CN(/N=C/c2ccco2)C(=S)N1 1243950 JHEPFRZAJCEWOZ-RUDMXATFSA-N 209.230 0.330 30 40 BCEB Cc1ccc(S(=O)(=O)N(N)CCC#N)cc1 1581941 AJZJKEBCISMLIG-UHFFFAOYSA-N 239.300 0.773 30 40 BCEB CCc1ccc(C(=O)[C@H](C#N)C(=O)NC)o1 103508214 YCQJUJJNOOLJJC-QMMMGPOBSA-N 220.228 0.910 30 40 BCEB CCC1(CC)[C@H](C#N)C(=O)NC(=O)[C@H]1C#N 1671589 FBTAXAUKVNXAEV-HTQZYQBOSA-N 219.244 0.729 30 40 BCEB in-vitro C[C@@H](CCOC[C@H]1CO1)OC[C@@H]1CO1 1691020 JROOCDXTPKCUIO-LPEHRKFASA-N 202.250 0.596 30 40 BCEB CCOC(=O)C(=NOC(C)=O)C(=O)OCC 2270958 ZBGJSEIPOGFYTP-UHFFFAOYSA-N 231.204 0.032 30 40 BCEB C=CCN1C(=S)S[C@@H]2CS(=O)(=O)C[C@@H]21 4545080 LXJHAHPUOZDVSH-NKWVEPMBSA-N 249.382 0.672 30 40 BCEB C#CCN(C1CC1)[C@@H]1CCS(=O)(=O)C1 71897150 YNMXXSCATRFKCZ-SNVBAGLBSA-N 213.302 0.271 30 40 BCEB N#Cc1cccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)O3)c1 75162454 FIVLGVUHUAVHLM-QWRGUYRKSA-N 242.234 0.698 30 40 BCEB COc1cccc(N2C(=O)[C@H](OC)[C@H]2C=O)c1 218280757 DARNKWLVSXCBLS-GHMZBOCLSA-N 235.239 0.624 30 40 BCEB N#C[C@]1(CO)COC[C@H](c2ccccc2)N1 309518133 WLYURHFJZRQFAC-NEPJUHHUSA-N 218.256 0.602 30 40 BCEB O=C1/C(=N\O)S(=O)(=O)c2ccccc21 6576023 PMUIOXSTYQCLRU-CMDGGOBGSA-N 211.198 0.444 30 40 BCEB C=CCn1ncc(NN)c(Cl)c1=O 62714260 ZCRWNAAVINUCAY-UHFFFAOYSA-N 200.629 0.368 30 40 BCEB C#CCNC(=O)NC[C@@H]1CSCCS1 75108401 BIMTZKIBQPWGOX-MRVPVSSYSA-N 230.358 0.767 30 40 BCEB C#CCN/C(=N/CC)N[C@@H]1C[C@H]2CC[C@H]1O2 253370625 UAOOXVKCICBQQY-GMTAPVOTSA-N 221.304 0.495 30 40 BCEB COS(=O)(=O)c1ccc2c(c1)OCCO2 259351915 YVOWJZCSHOVSAE-UHFFFAOYSA-N 230.241 0.793 30 40 BCEB COc1cc(B2OC(C)(C)C(C)(C)O2)cnn1 306328872 NXRATTINECRXBN-UHFFFAOYSA-N 236.080 0.784 30 40 BCEB N#Cc1nc(-c2ccccc2)c[n+]([O-])c1N 165875 DPKFAPPNCLIDTK-UHFFFAOYSA-N 212.212 0.836 30 40 BCEB N#CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 8216292 XQVAVPQKGIJEMI-SNVBAGLBSA-N 243.266 0.679 30 40 BCEB COC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OC 13397395 OBOPQSIGGSCTEL-DKXJUACHSA-N 214.217 0.126 30 40 BCEB O=C1/C(=N\O)Nc2ccc([N+](=O)[O-])cc21 18168004 OWVWQSBSPQGKQX-UHFFFAOYSA-N 207.145 0.991 30 40 BCEB C#CCN1CCN(Cc2cc(C)on2)CC1 61801433 DRXVKHFZDIVCOB-UHFFFAOYSA-N 219.288 0.734 30 40 BCEB C#CCSc1ncc(C(=O)OCC)c(N)n1 2809975 UBQIRJIUTVNATD-UHFFFAOYSA-N 237.284 0.961 30 40 BCEB C#CCNC(=O)c1cccc(S(C)(=O)=O)c1 12920045 QJZGTYCGZPFVRF-UHFFFAOYSA-N 237.280 0.453 30 40 BCEB N#Cc1c(C(F)(F)F)nc(O)[nH]c1=O 26460826 JGKCGLHDGVXTAA-UHFFFAOYSA-N 205.095 0.366 30 40 BCEB CCOC[C@]1(C#N)C[C@@H]1S(C)(=O)=O 217956621 JYMFYAXXRRQPCB-JGVFFNPUSA-N 203.263 0.350 30 40 BCEB COc1cccc(N2C(=O)[C@H](OC)[C@@H]2C=O)c1 218280859 DARNKWLVSXCBLS-WDEREUQCSA-N 235.239 0.624 30 40 BCEB CN(C)CC#CCOCOCC#CCN(C)C 3159061 MTGJOADAGNFEHM-UHFFFAOYSA-N 238.331 0.107 30 40 BCEB Cc1nnc(/N=C(\O)CN(C)C)s1 20027028 WFMQQSPXESEKCR-UHFFFAOYSA-N 200.267 0.996 30 40 BCEB in-vivo C=CCNC(=O)N1CCN(c2cnccn2)CC1 26145445 RSIYWPHMUBSXID-UHFFFAOYSA-N 247.302 0.494 30 40 BCEB Cc1c(C#N)c(N)nc2c(C(N)=O)nsc12 31771805 CZMOPFQPDYREBJ-UHFFFAOYSA-N 233.256 0.553 30 40 BCEB C/N=C(\N)NC[C@@H](C)CN1CCCCC1 52020125 FNRLMTSRKMUNOV-SNVBAGLBSA-N 212.341 0.643 30 40 BCEB C=C(C)Cn1c(-c2ncccn2)noc1=O 58354989 VXXZVOFQOSBSER-UHFFFAOYSA-N 218.216 0.869 30 40 BCEB CCC[C@@]1(C)C(=O)NCCN1C(=O)CC#N 189823906 FTQKDHIYLRNVKU-NSHDSACASA-N 223.276 0.417 30 40 BCEB O=C(/C=C/N1CCOCC1)C(F)(F)F 2566965 DETJJQQORWTESV-OWOJBTEDSA-N 209.167 0.964 30 40 BCEB CC(=O)N(C)[C@@H]1CCN(c2nccc(C#N)n2)C1 1888847525 QHSPBORVJAZEMN-LLVKDONJSA-N 245.286 0.405 30 40 BCEB N#CCN(CC#N)S(=O)(=O)Cc1ccccc1 29820 AAAWFJOLDUICBS-UHFFFAOYSA-N 249.295 0.866 30 40 BCEB CCCN/C(N)=N/CCN1CCCCC1 52043892 WEABCACBBIPYHX-UHFFFAOYSA-N 212.341 0.787 30 40 BCEB C=CCN1C[C@H](C(N)=O)Oc2ccccc21 7718874 KMUQDOYYTLERCO-LLVKDONJSA-N 218.256 0.925 30 40 BCEB Nc1nonc1/C(=N/O)N1CCCCC1 100177324 DTLKMQXDYPYNDV-NTMALXAHSA-N 211.225 0.274 30 40 BCEB CO/N=C/[C@@H]1C(=O)NN=C1C(F)(F)F 100925895 FDQWUNPNQVELNJ-IZHDJAMQSA-N 209.127 0.283 30 40 BCEB NC(=S)N/N=C/c1ncnc2ccccc12 6536251 CPNHUFOKOPMZSZ-LHHJGKSTSA-N 231.284 0.797 30 40 BCEB C=CCN(CC=C)[C@@H]1CCO[C@@H](OC)[C@H]1O 5662564 UHIBOCYMIIIVGS-GRYCIOLGSA-N 227.304 0.783 30 40 BCEB C[C@H]1CN/C(=C\C(=O)c2ccccc2)C(=O)N1 18031914 GKUSCRCVAUAOEB-MKVDPYIPSA-N 230.267 0.861 30 40 BCEB COc1nc(CC#N)c([N+](=O)[O-])c(OC)n1 3123931 NNFMYEGPZZVVKI-UHFFFAOYSA-N 224.176 0.468 30 40 BCEB COC(=O)[C@@H]1Cn2c(cc(C)c(C#N)c2=O)C1=O 34614877 AEGPSCYSNZOUCV-MRVPVSSYSA-N 246.222 0.014 30 40 BCEB in-vitro CCO[C@H]1C[C@@H](N/C(=N/C)NC)C1(C)C 76061748 SFPQJUMYMNUOJD-BDAKNGLRSA-N 213.325 0.985 30 40 BCEB Cc1occc1C(=O)[C@@H](C#N)S(C)(=O)=O 88300620 IFTORICSFBVNMX-MRVPVSSYSA-N 227.241 0.708 30 40 BCEB O=c1[nH]cc(/N=C/c2ccccc2F)c(=O)[nH]1 100409898 XGLLKIQCXRJKRG-WLRTZDKTSA-N 233.202 0.953 30 40 BCEB CCOC[C@]1(C#N)C[C@H]1S(=O)(=O)CC 217966220 IURFYNBUSAYJOF-RKDXNWHRSA-N 217.290 0.740 30 40 BCEB CCCC[C@@H](O)C(=O)ON1C(=O)CCC1=O 329788061 HYGHPUSYJZYYNZ-SSDOTTSWSA-N 229.232 0.145 30 40 BCEB CNC(=O)Nc1cccc(CC(=O)NO)c1 1772714926 OWGLRNNYAHNICU-UHFFFAOYSA-N 223.232 0.486 30 40 BCEB CCC[C@H]1NC(=O)N(N)C(C)=C1C(C)=O 6138931 UGGYYGLSUCAYBB-MRVPVSSYSA-N 211.265 0.917 30 40 BCEB CN1CCN(/N=C/c2ccc(O)c(O)c2)CC1 25157994 LKHYSCOVCGKZAZ-UKTHLTGXSA-N 235.287 0.679 30 40 BCEB COC[C@@H](C)Oc1c(N)cc(C#N)n1C 225876779 XHMZNJKGWBRDKA-SSDOTTSWSA-N 209.249 0.893 30 40 BCEB C=CCNC(=O)N[C@H](C(=O)O)[C@H](C)CC 2429432 GNIYMSDHUQCLQC-SFYZADRCSA-N 214.265 0.971 30 40 BCEB CC[N+](C)(CC)CCNC(=O)/C(C)=N/O 4350312 SOLRSENMKNHUKX-UHFFFAOYSA-O 216.305 0.439 30 40 BCEB Cc1nnc(SCC#CCO)s1 4700412 DCUVNZISHISHSG-UHFFFAOYSA-N 200.288 0.934 30 40 BCEB N#CCn1nc([N+](=O)[O-])nc1Br 9142815 ZVZRDDCXPQJPKY-UHFFFAOYSA-N 231.997 0.472 30 40 BCEB C=CCNC(=O)c1cnc2ccc(C)cn2c1=O 9830049 LRODYIJJJSTJIU-UHFFFAOYSA-N 243.266 0.919 30 40 BCEB O=C1/C(=N\O)Cc2cc3c(cc21)OCO3 77301215 MOASMPMCEFUTPH-XFFZJAGNSA-N 205.169 0.984 30 40 BCEB N#C[C@@H]1COCCN1C(=O)C1=CCCCO1 84137107 GDSJTAIPIHBIDR-SECBINFHSA-N 222.244 0.432 30 40 BCEB O=C(O)C1(C(=O)O)CC2(CC(=NO)C2)C1 96528024 BMYYSTNLRUEMCW-UHFFFAOYSA-N 213.189 0.546 30 40 BCEB O=C(O)[C@H]1C=CC[C@H]2C(=O)C=CC(=O)[C@H]12 25626551 HMHYLJXNGHJBJD-BYULHYEWSA-N 206.197 0.588 30 40 BCEB N#C[C@H](CN1CCOCC1)[C@@H](O)c1ccncc1 58159383 SXLNJIUQASYVJS-OLZOCXBDSA-N 247.298 0.587 30 40 BCEB C=C(C)CN(CCOC)[C@H](C)C(N)=O 69538293 GOBGNBGSDGXKGS-SECBINFHSA-N 200.282 0.385 30 40 BCEB CCOS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1 5105606 OIACZEITTUUZDH-UHFFFAOYSA-N 246.244 0.902 30 40 BCEB C=CCNC(=O)Cn1nnc(-c2ccncc2)n1 35315038 LFAVCASSEAIZAH-UHFFFAOYSA-N 244.258 0.037 30 40 BCEB Cn1nc(C#N)c2c1CN([C@H]1CCOC1)CCC2 96254406 AZVONTFXOHGLRG-JTQLQIEISA-N 246.314 0.829 30 40 BCEB COC[C@]1(C#N)C[C@H](S(C)(=O)=O)C[C@@H]1C 110770772 OPFFJQBPFCOPLX-IVZWLZJFSA-N 231.317 0.986 30 40 BCEB C#CCn1ccn(-c2ccccc2F)c(=O)c1=O 2087050533 PONPFXOMBYWBHO-UHFFFAOYSA-N 244.225 0.772 30 40 BCEB Nc1nonc1N/N=C/c1ccc([N+](=O)[O-])o1 4320856 RVVOCLGKOWCXCR-YCRREMRBSA-N 238.163 0.599 30 40 BCEB C=C(C)C#C[C@@]1(O)C=C(OC)C(OC)=CC1=O 5601300 PXYSBUOEKAZHSR-CYBMUJFWSA-N 234.251 0.940 30 40 BCEB NC(=S)N/N=C\c1c[nH]c2nccnc12 56659445 RKAACVFINHZHAL-PQMHYQBVSA-N 220.261 0.125 30 40 BCEB N#Cc1ccc(N2CCO[C@@H](CN)C2)cc1 84484341 LTRHEQWHDKYBSG-LBPRGKRZSA-N 217.272 0.722 30 40 BCEB CN(C[C@@H]1CCOC1)c1nccnc1C#N 96453828 BNWCOWYITWZMHA-VIFPVBQESA-N 218.260 0.821 30 40 BCEB C=CCO[C@@H]1CS(=O)(=O)C[C@H]1OCC=C 3160844 KDHWGEZUFBKRRL-NXEZZACHSA-N 232.301 0.557 30 40 BCEB O=[N+]([O-])c1ccc(/C=N/NCCO)cc1 3258153 CKDLQFIQFJWKQK-YRNVUSSQSA-N 209.205 0.511 30 40 BCEB O=C1C=C[C@@H](O)[C@@H]2CC=C[C@@H](C(=O)O)[C@@H]12 4722330 IZTKKSDDRFMLJJ-WHQQTDPMSA-N 208.213 0.379 30 40 BCEB C#CCNC(=O)c1ccccc1[N+](=O)[O-] 22761393 JSZORQJPMIVTGV-UHFFFAOYSA-N 204.185 0.958 30 40 BCEB CC(C)CNS(=O)(=O)N(C)CCC#N 28082936 XXNWZHCJZBYIHU-UHFFFAOYSA-N 219.310 0.322 30 40 BCEB O=C(/C=N/O)Nc1ccc(C(=O)O)c(O)c1 34175904 GHBJTHIBGSFFIJ-ONNFQVAWSA-N 224.172 0.489 30 40 BCEB CC[C@@H](CN/C(N)=N/CCOC)N1CCCC1 66245274 QBNXIPYNRDBIIS-NSHDSACASA-N 242.367 0.412 30 40 BCEB N#CCSc1nnnn1C[C@H]1CCCO1 70703816 ZGWUWHFXSRLVAM-SSDOTTSWSA-N 225.277 0.468 30 40 BCEB CNC(=NCCOc1cccnc1)NC 97002036 AKFJGDDWWWQFGF-UHFFFAOYSA-N 208.265 0.255 30 40 BCEB CCN1C(=O)/C(=N\NC(N)=S)c2ccccc21 100693506 JIEBQXGXAVOCLJ-LCYFTJDESA-N 248.311 0.590 30 40 BCEB C/C(CC(=O)NC(C)(C)C)=N\NC(N)=S 4691020 WZTFUORQOWIROP-WUXMJOGZSA-N 230.337 0.500 30 40 BCEB COC(=O)C#CCNC(=O)OC(C)(C)C 36405156 UZMAPDGQRMRLIY-UHFFFAOYSA-N 213.233 0.688 30 40 BCEB CCOCC(=O)NCC#CCN(CC)CC 75164398 QEGLJKBUYJEWSB-UHFFFAOYSA-N 226.320 0.484 30 40 BCEB C#C[C@@](C)(CC)OC[C@@H](O)CS(=O)(=O)O 3070086 ACECXYRYJZCBLA-BDAKNGLRSA-N 236.289 0.054 30 40 BCEB C[C@@]1(O)CC(=O)ON1C(=O)c1ccccc1 3160701 KFCSLTIUHINNCZ-LLVKDONJSA-N 221.212 0.699 30 40 BCEB N#Cc1cccc(-c2nc(N)nc(N)n2)c1 3843403 JGWCRJHBASKECH-UHFFFAOYSA-N 212.216 0.575 30 40 BCEB biogenic O/N=C1/CCn2c1nnc2C(F)(F)F 96509904 BMUVVQCETVSQLS-BASWHVEKSA-N 206.127 0.879 30 40 BCEB CC#CCCN1CCN(CC(=O)OC)CC1 195579073 PRAFSOBVKGVPKA-UHFFFAOYSA-N 224.304 0.190 30 40 BCEB C=CCCC(=O)NC1CN(c2cnccn2)C1 1888842672 NUMFVZSDRJGGQG-UHFFFAOYSA-N 232.287 0.748 30 40 BCEB C(=N/n1cnnn1)\c1ccc2c(c1)OCO2 223855 DNGBQQFBTOCUQR-NYYWCZLTSA-N 217.188 0.284 30 40 BCEB C#CCn1nc([N+](=O)[O-])nc1Br 8296279 YFBQHOWKMCZPHO-UHFFFAOYSA-N 231.009 0.582 30 40 BCEB CCN(O)C(=O)c1ccccc1C(N)=O 26893564 ASNRHVVRDOBFAH-UHFFFAOYSA-N 208.217 0.637 30 40 BCEB N#Cc1nccnc1N1CCC[C@@H](O)C1 54378815 WRMCRLFDFCSJEZ-MRVPVSSYSA-N 204.233 0.309 30 40 BCEB CN1C(=O)C(=NNC(N)=S)c2ccccc21 254565689 DLGSOJOOYHWROO-UHFFFAOYSA-N 234.284 0.200 30 40 BCEB CC(C)(C#N)/[N+]([O-])=C/C=[N+](\[O-])C(C)(C)C#N 2294747 NHBJWTRJPFBPNA-GFIWHYBVSA-N 222.248 0.753 30 40 BCEB C#CCNC(=O)CSc1nccn1CC 11606121 ZGBANLSJJLIRKR-UHFFFAOYSA-N 223.301 0.745 30 40 BCEB CC1=C(C)[C@H](N2CCOCC2)CS(=O)(=O)O1 31769255 VUISNAZBZKLQAD-SNVBAGLBSA-N 247.316 0.341 30 40 BCEB CCCC(OS(C)(=O)=O)OS(C)(=O)=O 100009323 XIYHKUFUMFHKHJ-UHFFFAOYSA-N 246.306 0.065 30 40 BCEB O=C(Nc1cccnc1)ON1C(=O)CCC1=O 100363147 DQVUDXZMEAQWGR-UHFFFAOYSA-N 235.199 0.694 30 40 BCEB CCN1CCN(c2c(N)cc(C#N)n2C)CC1 225869478 PMYGQYGMVDSDRG-UHFFFAOYSA-N 233.319 0.621 30 40 BCEB C#CCn1ncc(C(=O)OCC)c1C#N 253416149 BDELANWZXHLUHR-UHFFFAOYSA-N 203.201 0.565 30 40 BCEB C=C[C@@H](C)NC(=S)NNC(=S)NC 1695721 CGFFKDRVHZIQHL-RXMQYKEDSA-N 218.351 0.034 30 40 BCEB biogenic,in-man N#CCNS(=O)(=O)c1cccc(C(=O)O)c1 12505049 DTNHOUWOAGYIPU-UHFFFAOYSA-N 240.240 0.187 30 40 BCEB O=C(/C=N/O)NCCN1CCCCCC1 13957020 VIABFASHQHHYNB-FMIVXFBMSA-N 213.281 0.439 30 40 BCEB Cc1cccc(/C=N\Nc2nc(=O)cn[nH]2)c1 31843537 PMAXFDXSMFJENZ-SDQBBNPISA-N 229.243 0.919 30 40 BCEB C#CCNC(=O)N1CC[C@H](COCCOC)C1 78933166 GKBPXMANEONVJU-NSHDSACASA-N 240.303 0.314 30 40 BCEB O=C(ON1C(=O)CCC1=O)c1ccc[nH]1 100362718 JIWYUMAZFCANOG-UHFFFAOYSA-N 208.173 0.236 30 40 BCEB C(=N\C12CN3CN(CN(C3)C1)C2)\c1ccccn1 104137328 POSDAENMDGHYIJ-WCSRMQSCSA-N 243.314 0.059 30 40 BCEB C=CCn1ccn(CC(C)C)c(=O)c1=O 1888834144 DMKZHVGBNCACOM-UHFFFAOYSA-N 208.261 0.852 30 40 BCEB CN(C)/N=C/c1ccc2no[n+]([O-])c2c1 162764 CLROVNSRBJNFME-UXBLZVDNSA-N 206.205 0.357 30 40 BCEB N=C(N)N/C(N)=N\c1ccccc1CS 1714311 UUUBCVOTKBDTQI-UHFFFAOYSA-N 223.305 0.546 30 40 BCEB N#CCCN/N=C1\C(=O)N(CO)c2ccccc21 6455183 ZRBHGEMNTRFETG-PTNGSMBKSA-N 244.254 0.190 30 40 BCEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)[nH]1 25148967 CEHWDSULGLCKAJ-UHFFFAOYSA-N 229.243 0.978 30 40 BCEB C[C@H](NC(=O)c1cccc(C#N)c1)C(N)=O 35148484 NMABMAIJCWRUHK-ZETCQYMHSA-N 217.228 0.162 30 40 BCEB C=CCN1CC[C@H]2O[C@H](C(=O)N(C)C)CC[C@H]21 96065316 BCLKIZCLMMHHMP-UTUOFQBUSA-N 238.331 0.883 30 40 BCEB N#CCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 100914433 PKYUPUXERJBLBN-DTORHVGOSA-N 204.229 0.851 30 40 BCEB O=C1C=C[C@H]2[C@H]1[C@@H]1C=C[C@@H]2C12OCCO2 100980748 HQKBGTDYJMQTDV-HJGDQZAQSA-N 204.225 0.917 30 40 BCEB CCSc1nc(N)c2[nH]c(C#N)nc2n1 2200553 VNZQIUBIIFTPBH-UHFFFAOYSA-N 220.261 0.919 30 40 BCEB COC(=O)c1c(C)c(C)nc(N)c1C#N 20023350 UDIWZAKXBMYXJZ-UHFFFAOYSA-N 205.217 0.939 30 40 BCEB Cc1nc2c(C#N)cnn2c(O)c1CC(=O)O 32628120 SZKPNMKXCWXUCA-UHFFFAOYSA-N 232.199 0.242 30 40 BCEB C[C@H](C#N)CN(C)Cn1nc2ccccn2c1=O 58307979 WHYKQRHZMZEFCP-SNVBAGLBSA-N 245.286 0.545 30 40 BCEB C=CCCC(=O)NCCNC(=O)C1CC1 84638109 ALRLHWCSBAAPQK-UHFFFAOYSA-N 210.277 0.595 30 40 BCEB N#Cc1cc(F)c(NC(CO)CO)c(F)c1 85016313 UGNHWHQVEFNGLY-UHFFFAOYSA-N 228.198 0.602 30 40 BCEB N#C[C@@]1(CO)COC[C@H](c2ccccc2)N1 306145936 WLYURHFJZRQFAC-VXGBXAGGSA-N 218.256 0.602 30 40 BCEB CC(C)(C)[C@H](O)CN1CCN(CCC#N)CC1 69653282 GCLJXYJQIAQSPF-GFCCVEGCSA-N 239.363 0.925 30 40 BCEB C[C@@H](O)CN1CCC(CNCCC#N)CC1 69653315 WOPSFPYDYLJMDH-LLVKDONJSA-N 225.336 0.582 30 40 BCEB COC(=O)C1=CN(c2ccccc2)C(=O)C1=O 225740998 VDMRNPILQMJAGJ-UHFFFAOYSA-N 231.207 0.659 30 40 BCEB COc1cccc(N/N=C2/C(=O)N(C)N=C2N)c1 6056615 GADBIMMRPASTOM-NTEUORMPSA-N 247.258 0.207 30 40 BCEB N#Cc1nc(C2CC2)oc1N1CCNCC1 20282861 JLLXXMHLWVMUBP-UHFFFAOYSA-N 218.260 0.833 30 40 BCEB in-vitro NC(=S)N/N=C\c1coc2ccccc2c1=O 33285664 YQOMHBIWKFONOC-ACAGNQJTSA-N 247.279 0.960 30 40 BCEB in-vitro C#Cc1cccc(NC(=O)N2CCNC(=O)C2)c1 48476360 FOYUPGDEGFTIOT-UHFFFAOYSA-N 243.266 0.632 30 40 BCEB NC(=O)[C@@]1(c2ccccn2)O[C@H]1c1ccccn1 162559 DLLZKCBZWSVKRH-AAEUAGOBSA-N 241.250 0.929 30 40 BCEB C=CCc1cccc(/C=N/N/C(N)=N/O)c1O 5601138 VVKDCAGLNBNUSB-NTUHNPAUSA-N 234.259 0.748 30 40 BCEB O=C1N[C@H]2CC(OC(F)(F)F)=CC=C2C1=O 66055372 OZTDTFVPVWODIK-LURJTMIESA-N 233.145 0.804 30 40 BCEB C#CCOC(=O)Cn1cc(C2CC2)nn1 79109399 BFNZUJQKJIUXPP-UHFFFAOYSA-N 205.217 0.332 30 40 BCEB C=C(Br)CNC1(C(N)=O)CC1 97234945 RWWDKGNPMVQQNW-UHFFFAOYSA-N 219.082 0.503 30 40 BCEB C[C@@H](C#N)N1CCC[C@@H](N2CCCC2=O)C1 195559611 ICMJSOGCNRUIFZ-WDEREUQCSA-N 221.304 0.985 30 40 BCEB N#C[C@]1(N)C[C@H]1S(=O)(=O)c1ccccc1 217974849 NTRSZJLZJNQQLX-NXEZZACHSA-N 222.269 0.454 30 40 BCEB CNC(=S)N/N=C(\C)CSCC(=O)OC 8647760 QGVPMRWQPIOYHI-UXBLZVDNSA-N 249.361 0.362 30 40 BCEB Cc1n[nH]c(N/N=C/c2cccs2)nc1=O 11024240 IVHOVBJOZNAFTI-BJMVGYQFSA-N 235.272 0.981 30 40 BCEB CC1(C)[N+]([O-])=C2C(=[N+]1[O-])/C(=N/O)CC/C2=N\O 19325575 LORPLNUNBIKYJO-YOYBCKCWSA-N 240.219 0.093 30 40 BCEB C#CCNC(=O)c1cc2ccccc2c(=O)[nH]1 32719045 GTCPPGIPIOERDY-UHFFFAOYSA-N 226.235 0.891 30 40 BCEB C=CCNS(=O)(=O)c1sc(N)nc1C 68984689 IWHAUKQTHFAYAF-UHFFFAOYSA-N 233.318 0.498 30 40 BCEB C#CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 2491421 MVLXYYBXGPWHBX-JXUBOQSCSA-N 220.224 0.686 30 40 BCEB C=CC/N=C(\N)NCCN1CCCC[C@@H]1C 58405079 XNOALOBWTHGATF-NSHDSACASA-N 224.352 0.951 30 40 BCEB CN/C(N)=N/C[C@@H]1CCCN(C(C)C)C1 95958195 ULBLAUWWDDCUHZ-JTQLQIEISA-N 212.341 0.641 30 40 BCEB Cc1cccc(OCC(=O)NCC#N)c1[N+](=O)[O-] 95974593 ITIULFJWRSCHPP-UHFFFAOYSA-N 249.226 0.922 30 40 BCEB C#CCNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)C1CC1 100752753 DHWQGANKYGULGE-SRVKXCTJSA-N 246.310 0.525 30 40 BCEB COC(=O)[C@@H](C)CC(=O)N(C)C[C@@H](C)C#N 89894484 XCVLXSOUYVSMJV-IUCAKERBSA-N 226.276 0.804 30 40 BCEB N#Cc1cccc(C(=O)NC[C@@]2(O)CCOC2)c1 95438483 IGUGTIWOJREATQ-ZDUSSCGKSA-N 246.266 0.439 30 40 BCEB CNC(=O)[C@H](C#N)c1nc2ccccc2n1C 95455117 WDHANALEOSANOA-MRVPVSSYSA-N 228.255 0.926 30 40 BCEB O=S(=O)(c1ccccc1)[C@H]1[C@H]2O[C@@H]2C[C@H]1O 104237833 ZXFSRTFQBKAVGK-CHWFTXMASA-N 240.280 0.361 30 40 BCEB O=C(O)CC[C@]12CCC(=O)C=C1NC(=O)CC2 1758618 BCFMCRQXZCVPJB-GFCCVEGCSA-N 237.255 0.994 30 40 BCEB N#Cc1ccc(C(=O)N2CCNC(=O)C2)cc1 17818415 QBWGTVIHFAVLBP-UHFFFAOYSA-N 229.239 0.130 30 40 BCEB CNC(=O)CN(C)c1cccc(F)c1C#N 26757857 JGBUZOZNNOQDCE-UHFFFAOYSA-N 221.235 0.880 30 40 BCEB COC(=O)CS(=O)(=O)c1ccc(C#N)cc1 67172627 GSMDUXKSEOZPGG-UHFFFAOYSA-N 239.252 0.505 30 40 BCEB CCCn1nccc1C(=O)NC[C@@H]1CO1 95096794 WZZCMWGSKOSHFF-MRVPVSSYSA-N 209.249 0.422 30 40 BCEB CO[C@H](C)C(=O)N(C)c1ncccc1C#N 96009562 KPFIDUZIVPRJNG-MRVPVSSYSA-N 219.244 0.951 30 40 BCEB CO[C@@H]1C(=O)N(c2ccccc2)[C@@H]1C=O 218279875 KCVWZXCIDCVTFD-ZJUUUORDSA-N 205.213 0.616 30 40 BCEB O=c1nc(N/N=C/c2cccnc2)cc[nH]1 4994538 WUWKRMXFTBOGBG-NTUHNPAUSA-N 215.216 0.611 30 40 BCEB C#CCNC(=O)Cn1c(=O)n(C)c2ccccc21 12859056 NVYOEKGXIUIOPM-UHFFFAOYSA-N 243.266 0.089 30 40 BCEB C=C[C@@H](CC(N)=O)NC(=O)OC(C)(C)C 72481990 JKAATTORSSOTFB-ZETCQYMHSA-N 214.265 0.941 30 40 BCEB C#CCNc1ncnc2c1cnn2CC(=O)OC 97049826 LPOPRGKUVSTXFH-UHFFFAOYSA-N 245.242 0.044 30 40 BCEB CC[C@@H](C(=O)NO)n1cnc2ccccc2c1=O 217603719 YFLSEWXXVYLCAQ-JTQLQIEISA-N 247.254 0.853 30 40 BCEB CN1c2ccsc2/C(=N/N)CS1(=O)=O 1392635 BWFUQYIJJAWTCY-WEVVVXLNSA-N 231.302 0.191 30 40 BCEB Nc1nonc1N/N=C/c1ccc(O)cc1 4320862 AETVSKPLJCLHNX-VZUCSPMQSA-N 219.204 0.803 30 40 BCEB CN(c1cnn(C)c1)S(=O)(=O)CCCC#N 96421257 ZDLDAIYZWUHSJW-UHFFFAOYSA-N 242.304 0.490 30 40 BCEB COC(=O)/C=C1\SC(NN=C(C)C)=NC1=O 4387831 CUWLQIDPKVGRDF-XQRVVYSFSA-N 241.272 0.658 30 40 BCEB CCOc1ccc(NN=C2C(=N)NNC2=N)cc1 4477400 JTTOXKFWXAFRNY-UHFFFAOYSA-N 246.274 0.916 30 40 BCEB C=CCNC(=O)[C@H]1CC(=O)N(C2CC2)C1 58282243 YLUJUJVXRHCLLZ-QMMMGPOBSA-N 208.261 0.300 30 40 BCEB C=CCOC(=O)C(C)(C)NC(=O)OC 84139946 DROUWLGBOBAZAL-UHFFFAOYSA-N 201.222 0.850 30 40 BCEB N#Cc1cc(F)cc(S(N)(=O)=O)c1 238619790 YYSZDXZYIKCOSD-UHFFFAOYSA-N 200.194 0.345 30 40 BCEB Cc1ccc(C=Nn2nnnc2N)s1 254303286 RVHLNGFQGXNRDU-UHFFFAOYSA-N 208.250 0.507 30 40 BCEB C=CCn1nnc(-c2ccc(C(N)=O)cc2)n1 7875490 FXWXLJFKJNELNS-UHFFFAOYSA-N 229.243 0.625 30 40 BCEB N/C(=N\O)c1cnn2c(C(F)(F)F)ccnc12 13644240 FGMBDTZKXPRHIQ-UHFFFAOYSA-N 245.164 0.843 30 40 BCEB Cc1nc2nc(C(F)(F)F)nn2c(N)c1C#N 22126648 RWGUJLZMSUXADT-UHFFFAOYSA-N 242.164 0.905 30 40 BCEB C=CCNC(=O)N1CCC[C@@H](C2OCCO2)C1 69292850 QXVFPTGPGZJHLP-SNVBAGLBSA-N 240.303 0.967 30 40 BCEB C=C(C)CN1CCC(NC(=O)c2c[nH]nn2)CC1 106035873 JCMJITKJKLAJEQ-UHFFFAOYSA-N 249.318 0.575 30 40 BCEB CN1C(=O)N[C@@](C=O)(CCc2ccccc2)C1=O 1690525 FBRPRHDVWNJYSV-CYBMUJFWSA-N 246.266 0.739 30 40 BCEB CNC(=O)NC(=O)COc1ccccc1C#N 3445272 KKRASZQPDXYSRX-UHFFFAOYSA-N 233.227 0.393 30 40 BCEB CC1=CC[C@]2(C#N)C(=O)NC(=O)[C@]2(C#N)C1 4752140 DSDBUADJPKDBEX-WDEREUQCSA-N 215.212 0.403 30 40 BCEB O[C@H]1Cc2c(cccc2OC[C@@H]2CO2)C[C@H]1O 71614802 OAFYUCDEFSNRJA-WCQGTBRESA-N 236.267 0.285 30 40 BCEB CN1C(=O)/C(=N/O)c2ccccc2C1=O 100261875 RPZWPGPAVCBEDJ-DHZHZOJOSA-N 204.185 0.477 30 40 BCEB O=C1C=C(N2CCOCC2)C(=O)[C@H]2C=CC=C[C@H]12 100984652 DBPAGYZMHYDSKT-QWRGUYRKSA-N 245.278 0.713 30 40 BCEB CCOC(=O)[C@@H](C#N)[C@@H]1CCS(=O)(=O)C1 3098892 URGBZEUFVCDDMN-SFYZADRCSA-N 231.273 0.124 30 40 BCEB CCO/N=C(\C=C\[C@H](C)[N+](=O)[O-])C(N)=O 43763835 NLIUQCVXSMCSHS-ZAOXVAHISA-N 215.209 0.086 30 40 BCEB in-vitro C[C@H](CO)SCC(=O)N[C@@](C)(C#N)C1CC1 96430355 PHHZUCMJCYSEHP-KCJUWKMLSA-N 242.344 0.909 30 40 BCEB N#CCN[C@@H](CC(N)=O)C1CCCCC1 97373947 WDVWDPPRPBBGHC-JTQLQIEISA-N 209.293 0.924 30 40 BCEB O=c1[nH]cc(/N=C/c2ccc(F)cc2)c(=O)[nH]1 437101 DSHBHVRZODBVIO-WLRTZDKTSA-N 233.202 0.953 30 40 BCEB COc1ccc(OC)c([S@@](=O)ON)c1 4896001 QYSFVNSEIUWIAK-CQSZACIVSA-N 217.246 0.617 30 40 BCEB COc1cc(/C=N/Nc2nonc2N)ccc1O 16196007 QRAUJXUKQLWCDM-LFYBBSHMSA-N 249.230 0.812 30 40 BCEB OC[C@H](O)[C@H](O)C/C=N/c1ccccc1 22000044 QXLHVPIMOYSNQR-FXBXELPKSA-N 209.245 0.493 30 40 BCEB OCCNCCNCC#Cc1ccccc1 23468479 ZOJNLQPRSOLQDW-UHFFFAOYSA-N 218.300 0.210 30 40 BCEB CN(C[C@H]1CCOC1)c1nccnc1C#N 96453829 BNWCOWYITWZMHA-SECBINFHSA-N 218.260 0.821 30 40 BCEB C/C(=N\NC(N)=S)c1cnc(C)nc1C 5678548 SUQWXDUIOZEJRB-AWNIVKPZSA-N 223.305 0.651 30 40 BCEB C/N=C(/NC)NCc1cc(C(=O)OC)c(C)o1 58112169 QLZAUEMGMNRFOM-UHFFFAOYSA-N 239.275 0.669 30 40 BCEB C/C(CC(=O)OC(C)(C)C)=N\NC(N)=S 66088199 SCAJHYNNDJOTFP-IZZDOVSWSA-N 231.321 0.927 30 40 BCEB C/N=C(\NC)NCc1cn2ccsc2n1 69350429 QWSGRHZFFMMOAO-UHFFFAOYSA-N 223.305 0.691 30 40 BCEB C=CCOCCCC(=O)N1CCOC[C@H]1C#N 78997528 LYZOUFHAMVSBTN-LLVKDONJSA-N 238.287 0.720 30 40 BCEB NC(=S)N/N=C1/CCCC/C1=N/O 104272211 NLLAEPLURFARKG-WFMPKDELSA-N 200.267 0.580 30 40 BCEB Cc1cc(CN=C(N(C)C)N(C)C)ncn1 195546176 AKGXCDDWDOEMIQ-UHFFFAOYSA-N 221.308 0.764 30 40 BCEB O=c1[nH]cc(/N=C\c2ccncc2)c(=O)[nH]1 186989 PWLNOGUOVNDJBX-XGICHPGQSA-N 216.200 0.209 30 40 BCEB O=C1c2ccccc2/C(=N/O)[C@@H]1[N+](=O)[O-] 4343633 SIFGOGCSHSLASW-LRUQUBRESA-N 206.157 0.707 30 40 BCEB C=CCNC(=O)CCC(=O)NCc1ccco1 4700280 PYPQPIOPBKWDSV-UHFFFAOYSA-N 236.271 0.978 30 40 BCEB COc1cc(/C=C2\CN(C)C(=O)C2=O)ccc1O 16975518 IRSSPCVUYLQFJE-WEVVVXLNSA-N 247.250 0.825 30 40 BCEB C#Cc1cccc(NCC(=O)N2CCOCC2)c1 55351933 UHDSQJZWPIEYRA-UHFFFAOYSA-N 244.294 0.939 30 40 BCEB in-vitro CCS(=O)(=O)[C@]1(C#N)C[C@H](CO)C[C@@H]1C 96532299 CEIDLFQRDNAGQZ-AEJSXWLSSA-N 231.317 0.722 30 40 BCEB CN1[C@H]2CC[C@H]1CC(OS(C)(=O)=O)C2 100012885 JDDPSVBBPCQWAL-YUMQZZPRSA-N 219.306 0.588 30 40 BCEB COCC/N=C(\N)Nc1ncccc1[N+](=O)[O-] 225242100 ZKYFKRYWFIAVJI-UHFFFAOYSA-N 239.235 0.363 30 40 BCEB CC/N=C1\S[C@@H](CC(=O)NC)C(=O)N1CC 16809789 BEQNFKWEVIZVSW-PCWSUNNMSA-N 243.332 0.462 30 40 BCEB C#CCn1c(=O)[nH]c2ccccc2c1=O 57536266 OUBHHFXOEOIZON-UHFFFAOYSA-N 200.197 0.323 30 40 BCEB Cc1cc(/C=N/O)cnc1N1CCN(C)CC1 72222550 PJTLWBUMXMRPSA-NTEUORMPSA-N 234.303 0.950 30 40 BCEB C=C1C[C@@H](CO)C[C@]1(CN)S(=O)(=O)CC 96532396 BAWKIAYJNWBTLK-NXEZZACHSA-N 233.333 0.077 30 40 BCEB O=C1CNC(=O)/C1=C/Nc1ccccc1O 100460677 OQCHLICWIZRAIB-FNORWQNLSA-N 218.212 0.387 30 40 BCEB Cc1cc(C(F)(F)F)c(C#N)c(=O)n1N 163327 ZOXVCMNBTRKCKZ-UHFFFAOYSA-N 217.150 0.761 30 40 BCEB CCOC(=O)[C@H]1C(S)=NC(=O)[C@@H]1C#N 5831568 GZKWJSCSZYCNDT-RFZPGFLSSA-N 212.230 0.174 30 40 BCEB O=C1N[C@@H]2CC(OC(F)(F)F)=CC=C2C1=O 66055371 OZTDTFVPVWODIK-ZCFIWIBFSA-N 233.145 0.804 30 40 BCEB N#Cc1ccccc1S(=O)(=O)N1CCCO1 97370227 GRXWEFFQONBBBO-UHFFFAOYSA-N 238.268 0.884 30 40 BCEB N#Cc1cn(CC(=O)O)nc1Br 218307292 GDJGXZZYODNALN-UHFFFAOYSA-N 230.021 0.602 30 40 BCEB CNC(=O)/C(C#N)=N/Nc1ccccc1C(=O)O 5353367 ACAXZPJBNZSSKJ-OQLLNIDSSA-N 246.226 0.422 30 40 BCEB CCOC(=O)[C@@H](C#N)C(C)(C)C[N+](=O)[O-] 5575225 FBSYMDAIKUOQCN-SSDOTTSWSA-N 214.221 0.992 30 40 BCEB CC(=O)Cn1nc(C)c(C)c(C#N)c1=O 7384316 FAOYQRRYHMJQLS-UHFFFAOYSA-N 205.217 0.321 30 40 BCEB CC(C)CNc1c(C#N)c(=O)n(C)c(=O)n1C 12825293 DKTMQRXYTYYJOI-UHFFFAOYSA-N 236.275 0.024 30 40 BCEB CCCn1nnnc1Cn1nc(C)c(C#N)c1N 84759149 ZOWQXUQBTWBCDL-UHFFFAOYSA-N 246.278 0.090 30 40 BCEB O=C1/C(=C/NCCO)Nc2ccccc21 100723897 ZEDXZIBUCQUJQX-YFHOEESVSA-N 204.229 0.718 30 40 BCEB COC(=O)C1=C[C@H]2C(C(C)=O)=C(C)O[C@@H]2O1 165723 ANEOMTWFJPDKKX-WRWORJQWSA-N 224.212 0.909 30 40 BCEB Cc1cc(C)n2c(C#N)c(C(N)=O)nc2n1 1403419 XVZBLHOGZKLIIZ-UHFFFAOYSA-N 215.216 0.317 30 40 BCEB N#CCN[C@H]1CC(=O)N(c2ccccc2)C1=O 19597014 HLTRDHFTOQWSQK-JTQLQIEISA-N 229.239 0.432 30 40 BCEB C#CCN(CC#CC)CC(=O)N(C)C1CC1 96441530 FSWYQLQZESGKOM-UHFFFAOYSA-N 218.300 0.566 30 40 BCEB CC[C@H](CC#N)NC(=O)c1n[nH]cc1[N+](=O)[O-] 97140589 LKMLPNMPDHYADA-ZCFIWIBFSA-N 237.219 0.740 30 40 BCEB NNC(=S)NN=Cc1ccccc1O 254744043 LRSQWVZCUZSCNC-UHFFFAOYSA-N 210.262 0.064 30 40 BCEB C=CCOC(=O)N[C@@H](CCC(=O)OC)C(=O)O 2042166 AZMSKPBAOSDWSO-ZETCQYMHSA-N 245.231 0.305 30 40 BCEB CS(=O)(=O)O/C=C1\C(=O)O[C@H]2CCCC[C@@H]12 5431428 QKEYPGZVGLYJOM-BAHSTFSOSA-N 246.284 0.962 30 40 BCEB CO[C@@H]1[C@H](/C=[N+](\C)[O-])O[C@@H]2OC(C)(C)O[C@H]21 5519906 YHHYODPKMSAGLD-XHZYKMNQSA-N 231.248 0.089 30 40 BCEB COCC#CCOc1cccc(C(N)=O)c1 89409631 HYRIKWHRDQMSMT-UHFFFAOYSA-N 219.240 0.814 30 40 BCEB C[C@@H]1C[C@@H](CO)C[C@@]1(C#N)S(C)(=O)=O 96532295 REQWKYIMUGQBID-HLTSFMKQSA-N 217.290 0.332 30 40 BCEB CC(=O)N(O)CCCCCN1C(=O)CCC1=O 225418092 DMQLFAQJZUWLKV-UHFFFAOYSA-N 242.275 0.543 30 40 BCEB biogenic,in-vitro CS(=O)(=O)[C@H](CO)/C(=N/O)c1ccccc1 96524630 KYPVJPBKHMIRRR-HNLKAFMCSA-N 243.284 0.270 30 40 BCEB COC(=O)[C@](C)(O)CNc1ccc(C#N)cn1 97146547 JFRNQMCALJVSHD-LLVKDONJSA-N 235.243 0.289 30 40 BCEB C#CCNC(=O)CNc1ccnc(C(C)(C)C)n1 97212916 NMVKQDVLKPPICC-UHFFFAOYSA-N 246.314 0.935 30 40 BCEB C=CCN1C(=O)/C(=N/N)c2ccccc21 100208138 OHYXKZLBQBTAIO-JLHYYAGUSA-N 201.229 0.882 30 40 BCEB COC(=O)[C@@H]1CCN(OC(=O)C(F)(F)F)C1 675082808 PKXUCBODWCYFAV-RXMQYKEDSA-N 241.165 0.502 30 40 BCEB O=C1C=C(S(=O)(=O)O)[C@H]2C=CC=C[C@H]2C1=O 2911498 IDDIXUIEQOQUOS-NKWVEPMBSA-N 240.236 0.268 30 40 BCEB N#CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 3512277 VSJHJGMBZFYVTK-UHFFFAOYSA-N 231.167 0.714 30 40 BCEB C=CCNC(=O)N[C@@H](C(=O)O)[C@H](C)CC 6440130 GNIYMSDHUQCLQC-HTQZYQBOSA-N 214.265 0.971 30 40 BCEB CN(C)C(=O)COc1ccc(C#N)cc1N 42410770 HELDOQRAWIOJDY-UHFFFAOYSA-N 219.244 0.607 30 40 BCEB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1[nH]ncc1C#N 71280763 JMVNVKUCOPGZOK-BQBZGAKWSA-N 248.242 0.577 30 40 BCEB COCC(=O)/C(C(=O)OC)=C(\N)C(F)(F)F 100066109 SLUQXGCTXDPNGW-AATRIKPKSA-N 241.165 0.150 30 40 BCEB CCOC1=C(C(C)=O)C=N[S@@](C)(=O)=C1 218807840 DMGXCDKGXVBBFH-AWEZNQCLSA-N 215.274 0.582 30 40 BCEB C=C(C)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 42156940 QDNMTCJWNBLJFG-UHFFFAOYSA-N 231.255 0.793 30 40 BCEB C#CCNC(=O)[C@@H]1CCCN(C(=O)C(C)C)C1 43076208 UDUJGOXZEFYIKE-LLVKDONJSA-N 236.315 0.630 30 40 BCEB C=CCO[C@H](C)C(=O)N[C@@H]1CCc2nccn2C1 65474516 NRTMPUODMLLSDC-GHMZBOCLSA-N 249.314 0.905 30 40 BCEB N#CCCCCN[C@H]1CCc2ncnn2C1 69952214 WZXAFVQLQLXBRU-JTQLQIEISA-N 219.292 0.876 30 40 BCEB COC(=O)[C@H]1C[C@H]2O[C@@H]2C[C@@H]1C(=O)OC 106341754 OBOPQSIGGSCTEL-RULNZFCNSA-N 214.217 0.126 30 40 BCEB CN(C)C(=NCC(=O)NC(C)(C)C)N(C)C 225545417 IOGGIZCVBSMTNJ-UHFFFAOYSA-N 228.340 0.380 30 40 BCEB N#C[C@H]1CCC[C@@H]1NC(=O)c1cccc(=O)[nH]1 236407268 SNEKRERCSFRBTR-BDAKNGLRSA-N 231.255 0.797 30 40 BCEB N#Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 1624799 CBVJTZOGNARWMM-UHFFFAOYSA-N 241.206 0.308 30 40 BCEB C=CCN(CC=C)[C@@H]1CCO[C@H](OC)[C@H]1O 5662563 UHIBOCYMIIIVGS-WOPDTQHZSA-N 227.304 0.783 30 40 BCEB CO[C@]12OCCN(C)C1=CC(=O)[C@H]1N=NC[C@@H]12 17192982 JXNJQCLKQSAFBM-BKDNQFJXSA-N 237.259 0.208 30 40 BCEB CC(CO)(CO)/N=C/c1cccc([N+](=O)[O-])c1 18030734 HWHNAZDEOXOJOF-WUXMJOGZSA-N 238.243 0.757 30 40 BCEB C#CCNC(=O)N(C)[C@H](C)[C@@H](C)S(C)(=O)=O 79098325 PTCPTWVMMRJEJT-RKDXNWHRSA-N 246.332 0.083 30 40 BCEB NC(=O)[C@]1(c2ccccn2)O[C@@H]1c1ccccn1 162555 DLLZKCBZWSVKRH-DGCLKSJQSA-N 241.250 0.929 30 40 BCEB C#CCNc1nc(N)c(C(=O)OC)nc1Cl 2380593 URPDFRRWOZWYHS-UHFFFAOYSA-N 240.650 0.544 30 40 BCEB NC(=S)N/N=C\c1noc(-c2ccccc2)n1 5249468 UTSYLNWKVHKJRC-SDQBBNPISA-N 247.283 0.904 30 40 BCEB C/C(=N\Nc1nc(=O)[nH]c2ccccc12)C(=O)O 9913759 DUBBDKWTKGPKAF-MKMNVTDBSA-N 246.226 0.796 30 40 BCEB C=CCNC(=O)c1cn(C)nc1C(=O)NCC=C 20616874 RMFWXXLDFIGNEW-UHFFFAOYSA-N 248.286 0.252 30 40 BCEB CCS(=O)(=O)[C@H]1CC[C@@](C#N)(C=O)C1 217943539 RNRIAOQSOPZVKU-DTWKUNHWSA-N 215.274 0.682 30 40 BCEB CC1=[N+](CC(N)=O)CCc2ccccc21 2104638 KTDPULOLKXSLBN-UHFFFAOYSA-O 203.265 0.550 30 40 BCEB biogenic CC1(C)OC[C@H]([C@@H](O)[C@@H]2C=CC(=O)S2)O1 8665860 PIBIEMXUMLFSFB-BKPPORCPSA-N 230.285 0.697 30 40 BCEB CN(CC(N)=O)Cc1cccc(C#N)c1 26323169 OSFRWXBPCCTXIM-UHFFFAOYSA-N 203.245 0.475 30 40 BCEB C=CCNC(=S)NN=C1CCN(C)CC1 56656677 XIIZJSMOCQHOAW-UHFFFAOYSA-N 226.349 0.718 30 40 BCEB C=CCNC(=O)N(CC)CC(C)(C)O 75107907 ZITJHENWQALWNT-UHFFFAOYSA-N 200.282 0.975 30 40 BCEB NC(N)=Nc1nc(O)c2cc(F)ccc2n1 85389219 ITUCBVCHQQHPRX-UHFFFAOYSA-N 221.195 0.379 30 40 BCEB C=CCNC(=O)N[C@@H]1CCO[C@]2(CCOC2)C1 95457456 UVPQNJFFHVNDSV-ZYHUDNBSSA-N 240.303 0.810 30 40 BCEB C#CCNC(=O)c1ccn(CC(F)(F)F)n1 96528738 VSRLCIPXEVDVGS-UHFFFAOYSA-N 231.177 0.808 30 40 BCEB CC(C)(C)OC(=O)N1CC([C@@H](N)C#N)C1 261101542 YATWNZAAFJMKBE-QMMMGPOBSA-N 211.265 0.704 30 40 BCEB CCOC(=O)C[n+]1c(N)n(C)c2ccccc21 4608190 VNDYPEIXELSLRH-UHFFFAOYSA-O 234.279 0.611 30 40 BCEB O=C(/C=N\O)Nc1ccc(C(=O)O)c(O)c1 8617578 GHBJTHIBGSFFIJ-WMZJFQQLSA-N 224.172 0.489 30 40 BCEB C#CCNC(=O)CN1CCOc2ccccc21 26200359 QCEBBFYMRDMRHV-UHFFFAOYSA-N 230.267 0.635 30 40 BCEB CC(C)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 42156880 KXNYQORNXODNDP-UHFFFAOYSA-N 233.271 0.873 30 40 BCEB N#Cc1ccc(Cl)cc1NC(CO)CO 75877590 ZFPVCCLIHOPCTE-UHFFFAOYSA-N 226.663 0.977 30 40 BCEB C=CCCS(=O)(=O)NC[C@@H]1CCCN1C 195578766 KVWBXVQDPJEBOD-JTQLQIEISA-N 232.349 0.576 30 40 BCEB CN/C(O)=N/S(=O)(=O)c1ccc(C)cc1 1708972 SBOYIDYZPREUQJ-UHFFFAOYSA-N 228.273 0.817 30 40 BCEB N#Cc1nn(-c2ccc(F)cc2)cnc1=O 5274197 RPCLBDRXDXCNCS-UHFFFAOYSA-N 216.175 0.638 30 40 BCEB CN(CCO)c1ccc(C#N)cc1[N+](=O)[O-] 25056160 DEEIUPZOMGTXQP-UHFFFAOYSA-N 221.216 0.895 30 40 BCEB C#CCN(CC#C)C(=O)c1cncc(O)c1 95979468 ZIGCFGYKCFJJRF-UHFFFAOYSA-N 214.224 0.496 30 40 BCEB CO[C@H]1C[C@H](NC(C)=O)C=C(/C=N/O)O1 104203283 BZTZRYWBDCDJAP-NTQYBOEASA-N 214.221 0.228 30 40 BCEB O=C1/C(=N/O)S(=O)(=O)c2ccccc21 104281481 PMUIOXSTYQCLRU-HJWRWDBZSA-N 211.198 0.444 30 40 BCEB N#Cc1nc(CF)oc1N1CCOCC1 4644980 VJQAYIBPAIHEFR-UHFFFAOYSA-N 211.196 0.852 30 40 BCEB N#C[C@H]1C(=O)NC(=S)N[C@H]1c1ccco1 17124978 GSWPIGZIDIXRMA-IYSWYEEDSA-N 221.241 0.465 30 40 BCEB N#Cc1ccc(NCCO)c([N+](=O)[O-])c1 32533565 PWOSOZQHIRPPHP-UHFFFAOYSA-N 207.189 0.871 30 40 BCEB Cc1nnc(/N=C(\O)CN(C)C2CC2)[nH]1 96420422 PAUMJNZYVGABDE-UHFFFAOYSA-N 209.253 0.795 30 40 BCEB C[C@H](O)CNC1=CC(=O)c2ccccc2C1=O 101415496 HEXIEXJTSMJSLO-QMMMGPOBSA-N 231.251 0.920 30 40 BCEB N#C[C@@H]1CCC[C@@H]1NC(=O)c1cccc(=O)[nH]1 236407573 SNEKRERCSFRBTR-IUCAKERBSA-N 231.255 0.797 30 40 BCEB C[N+](C)(C)C/C=N/N=C/C[N+](C)(C)C 6519539 WGXHNZVEFPKYJI-MKICQXMISA-N 200.330 0.455 30 40 BCEB O=S(=O)(/N=C1\CCCN1)C(F)(F)F 13401024 GUBGYQGFKAIVFX-UHFFFAOYSA-N 216.184 0.618 30 40 BCEB N#Cc1nccnc1OC1CCNCC1 54378947 FAOOGTCKESQQSQ-UHFFFAOYSA-N 204.233 0.479 30 40 BCEB Cc1cc(C)n(CC(=O)NC[C@@H]2CO2)n1 95096774 SIQHYBMLDHAOJP-SECBINFHSA-N 209.249 0.015 30 40 BCEB Cc1n[nH]c(N/N=C/c2cccnc2)nc1=O 3945109 RSUOVGOSFPLESN-WUXMJOGZSA-N 230.231 0.314 30 40 BCEB CC(=O)OC(CC[C@H]1CO1)OC(C)=O 5493297 WEICKUOJMJTVFB-QMMMGPOBSA-N 202.206 0.618 30 40 BCEB C[C@H]1CCCCN1CCCN/C(N)=N/[N+](=O)[O-] 31960167 YNAHNDIYSDPLRC-VIFPVBQESA-N 243.311 0.347 30 40 BCEB C=CCN1C[C@@H]2CN(C(C)C)C[C@@H]2C1=O 96244996 ZMKRCKHOMNCWNE-MNOVXSKESA-N 208.305 0.971 30 40 BCEB N#Cc1cnn(C/C=C/C(=O)N2CCCC2)c1 96528708 NUGDMSFFGCJCKV-ONEGZZNKSA-N 230.271 0.933 30 40 BCEB CONC(=O)[C@@H](C)O/N=C/c1ccccc1O 3167326 GPYNOKFPDRMSSW-LQGZHCLWSA-N 238.243 0.809 30 40 BCEB Cc1ccc(C(=O)NCC(=O)OCC#N)cc1 3284353 PCWQRKFRYZYVIW-UHFFFAOYSA-N 232.239 0.792 30 40 BCEB C=CC[N+](C)(CC=C)CCCNC(=O)/C=N/O 4615064 PQNMVYUYDURLAV-UHFFFAOYSA-O 240.327 0.771 30 40 BCEB COC(=O)[C@@H](C)CC(=O)N(C)C[C@H](C)C#N 89894486 XCVLXSOUYVSMJV-BDAKNGLRSA-N 226.276 0.804 30 40 BCEB CC(=O)OC1=C(C(C)=O)N2C=CC=C[C@H]2N1 223812006 YVLSOOXOSRIZQR-VIFPVBQESA-N 220.228 0.622 30 40 BCEB O=C[C@]1(CCc2ccccc2)NC(=O)NC1=O 2044122 KSRNDLKFDMNJSF-LBPRGKRZSA-N 232.239 0.396 30 40 BCEB C#CCNC(=O)c1ccc([N+](=O)[O-])cc1 5826888 DMFOPNFMIYOSAI-UHFFFAOYSA-N 204.185 0.958 30 40 BCEB O=[N+]([O-])c1ccc(/C=N/c2nnn[nH]2)cc1 16955100 BMUFWMGVOPUGRB-WEVVVXLNSA-N 218.176 0.859 30 40 BCEB COC(=O)/C=C\CCOS(C)(=O)=O 31749595 LTJTYWPDRQOIEI-HYXAFXHYSA-N 208.235 0.082 30 40 BCEB C=CCn1c(NC)nc2c(C)nn(C)c2c1=O 32652676 XBJXYNVBSSUKLA-UHFFFAOYSA-N 233.275 0.666 30 40 BCEB CN1C[C@@H](Nc2nccnc2C#N)CCC1=O 77900760 XTGCLOXKWPHPBS-QMMMGPOBSA-N 231.259 0.381 30 40 BCEB NC(N)=N/N=C/c1nccc2ccccc12 6584256 SIJZXPSAFDTFAS-VIZOYTHASA-N 213.244 0.842 30 40 BCEB N/C(=N\N=C1SCCS1)c1cnccn1 15227972 ABORHWNKHCNJPY-UHFFFAOYSA-N 239.329 0.933 30 40 BCEB CN1CCN(c2ccc(C#N)cn2)CC1 19230027 IXWJXGCUFGKQTJ-UHFFFAOYSA-N 202.261 0.705 30 40 BCEB in-vitro CCOc1cc(/C=N\n2nnnc2N)ccc1O 30734339 VQHUAVVKXJVLAS-SDQBBNPISA-N 248.246 0.242 30 40 BCEB CC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 41020175 MCKICFONXHAYHT-UHFFFAOYSA-N 244.298 0.809 30 40 BCEB N#Cc1cccc(C(=O)NC[C@H]2CO2)c1 95096935 MEDSGARJYCFBSB-JTQLQIEISA-N 202.213 0.687 30 40 BCEB C[C@]12CNC[C@@](C)(CN(C(=O)CC#N)C1)C2 101616610 UOHRQQFAJGLWMU-RYUDHWBXSA-N 221.304 0.748 30 40 BCEB O=CC(C=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 102247340 DFQRFRHMAHLVJO-UHFFFAOYSA-N 238.155 0.984 30 40 BCEB C[C@@H]1C[C@](C)(C(=O)O)C/C1=N\NC(N)=S 217892818 DFTBNHNPRXBYBL-SSUHIOFSSA-N 229.305 0.696 30 40 BCEB Cc1ccc2c(c1)C(=O)[C@@H]([N+](=O)[O-])C(=O)O2 604219973 DBSZFTJMHPUNTG-MRVPVSSYSA-N 221.168 0.742 30 40 BCEB Cc1ccc2c(c1)C(=O)[C@H]([N+](=O)[O-])C(=O)O2 604219974 DBSZFTJMHPUNTG-QMMMGPOBSA-N 221.168 0.742 30 40 BCEB COc1ccccc1N/N=C1/C(=N)NN=C1N 6182582 HEPSGRQAKWGTPN-UHFFFAOYSA-N 232.247 0.316 30 40 BCEB C=C(Br)CN1CC[C@@H](O)C1 61708297 ZTQWPJWJJVZQLF-SSDOTTSWSA-N 206.083 0.962 30 40 BCEB CC/N=C(/NCC)NCCCn1cccn1 97199649 BMBBHBLNSFSUSP-UHFFFAOYSA-N 223.324 0.848 30 40 BCEB C#CCN/C(=N/CC)N[C@H]1C[C@H]2CC[C@@H]1O2 195546235 UAOOXVKCICBQQY-VWYCJHECSA-N 221.304 0.495 30 40 BCEB O=[N+]([O-])c1ccc(/C=[N+](/[O-])CCO)cc1 2007313 JQBMIZSARKEVQO-JXMROGBWSA-N 210.189 0.516 30 40 BCEB C=CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 4838955 PYTFLXZFUORZJF-UHFFFAOYSA-N 248.238 0.656 30 40 BCEB C/C(=N\NC(=S)NCCO)c1ccccc1 5382154 ZHZWMBQSATXCJO-UKTHLTGXSA-N 237.328 0.867 30 40 BCEB COc1cccnc1/C=N/NC(N)=S 6424937 MJQSKGXDQSBACJ-VZUCSPMQSA-N 210.262 0.257 30 40 BCEB COCCOS(=O)(=O)c1cccc(N)c1 20155354 LERQPDNSTHZIGF-UHFFFAOYSA-N 231.273 0.621 30 40 BCEB CCN(C[C@H](C)C#N)S(=O)(=O)C[C@H](C)OC 225659367 UBEMZGMCTUQBEK-ZJUUUORDSA-N 248.348 0.833 30 40 BCEB COc1ccc(OC/C=N/N/C(N)=N/O)cc1 6230486 MUGKFNMEUSQIGS-WUXMJOGZSA-N 238.247 0.353 30 40 BCEB CCOC(=O)Cc1csc(N=C(N)N)n1 22863290 VMSAHKMPPVKFPA-UHFFFAOYSA-N 228.277 0.154 30 40 BCEB in-vitro N#Cc1nccnc1N1CC[C@@H](CO)C1 54378866 QYDITNYRHHPNAC-MRVPVSSYSA-N 204.233 0.167 30 40 BCEB C#CCN1CCN(C[C@H]2CCCO2)CC1 66564290 RUTQKCQDQIVBJN-GFCCVEGCSA-N 208.305 0.416 30 40 BCEB N#Cc1nc(-c2ccccc2)oc1S(N)(=O)=O 80345661 YSZWEZLYEXTWOH-UHFFFAOYSA-N 249.251 0.861 30 40 BCEB N#C[C@H]1CNC[C@@]12C(=O)Nc1ccccc12 83255176 OWISKWPQNNOZGG-QPUJVOFHSA-N 213.240 0.619 30 40 BCEB in-vitro N#C[C@]12C(N)=NC(=O)[C@]1(C#N)[C@@H]1C=C[C@@H]2C1 100161839 BIRPYSRSUMTTBO-QPYBSBGSSA-N 212.212 0.110 30 40 BCEB C[C@@]12CNC[C@](C)(CN(C(=O)CC#N)C1)C2 101616613 UOHRQQFAJGLWMU-VXGBXAGGSA-N 221.304 0.748 30 40 BCEB CCS(=O)(=O)[C@@H]1C[C@]1(C#N)COC 217965713 JMWINHGZGMELAN-SFYZADRCSA-N 203.263 0.350 30 40 BCEB N#Cc1ccn(CC(=O)NC2CCCC2)c(=O)c1 585141926 IPZYFPGFGROITB-UHFFFAOYSA-N 245.282 0.779 30 40 BCEB C=CCn1nc([C@H]2CCCO2)n(C)c1=O 585651356 OEQSQEUVRRTVQN-MRVPVSSYSA-N 209.249 0.619 30 40 BCEB COC(=O)c1cc(C#N)c(=O)n(C)c1C 1382966 UQGRFRGIBBHLPN-UHFFFAOYSA-N 206.201 0.352 30 40 BCEB C#C[C@@H](C)C(C(=O)OCC)C(=O)OCC 2236941 UQWBPWJCNQZGGH-MRVPVSSYSA-N 212.245 0.998 30 40 BCEB COC(=O)[C@@H](NCc1ccc(C#N)o1)[C@H](C)O 191962803 GWNUFYUPMZEBAU-XVKPBYJWSA-N 238.243 0.163 30 40 BCEB Cn1cnc(N2CCCC2)c(C#N)c1=O 1645580 QBKTZHXMSXOHMN-UHFFFAOYSA-N 204.233 0.252 30 40 BCEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC(N)=O 9884744 VSQXSQXXFNJTJW-ZETCQYMHSA-N 233.227 0.520 30 40 BCEB COc1cc(/C=N/N2CCN(C)CC2)ccc1O 19681309 VAVQINOOUSXGLK-GXDHUFHOSA-N 249.314 0.982 30 40 BCEB C#CCNC(=O)c1ccc(NC)c([N+](=O)[O-])c1 22761047 SYYPPDYOBRDBIZ-UHFFFAOYSA-N 233.227 1.000 30 40 BCEB COCCCN1CCCC[C@@H]1/C(N)=N\O 70662769 AOGBHSCFFYQDBU-SECBINFHSA-N 215.297 0.624 30 40 BCEB N#Cc1cccc(CN2CCOC[C@H]2C(N)=O)c1 92229200 DIDVHXZWSOKENR-LBPRGKRZSA-N 245.282 0.244 30 40 BCEB N#CCc1nc2cc3[nH]c(=O)[nH]c3cc2[nH]1 3123743 UHZATFMHRBSFQY-UHFFFAOYSA-N 213.200 0.799 30 40 BCEB CCOc1nc(C#N)c(N2CCOCC2)o1 3160506 IVSUWYRGFHFCHE-UHFFFAOYSA-N 223.232 0.782 30 40 BCEB C#CCNS(=O)(=O)c1ccc(F)c(F)c1 8225214 SDGPNIBDQCUMGC-UHFFFAOYSA-N 231.223 0.876 30 40 BCEB N#CCc1nc2ccccc2c(=O)n1N 392124 TYSSQFFCXFUFBO-UHFFFAOYSA-N 200.201 0.176 30 40 BCEB N#Cc1cccnc1N1CCC[C@H]1CO 42434694 RWYAIDDPDAVVPR-JTQLQIEISA-N 203.245 0.914 30 40 BCEB CN(CCC#N)C(=O)C(=O)OC(C)(C)C 97054333 WKEXLUBNBRLXGU-UHFFFAOYSA-N 212.249 0.700 30 40 BCEB C[C@@]12CC[C@H]3/C(=N/O)[C@]1(C(=O)NO)OC[C@]32C 217594302 VTWGCEQOZFIAIK-DYNUOCHHSA-N 240.259 0.527 30 40 BCEB C[C@H]1CCCN(CC/N=C(/N)NC2CC2)C1 252509803 YWAZJGZKQSHPAC-JTQLQIEISA-N 224.352 0.785 30 40 BCEB C=CC[n+]1cccc(S(=O)(=O)O)c1 1601738 JEMHLKILWWGOIT-UHFFFAOYSA-O 200.239 0.407 30 40 BCEB N#CC1(C(=O)N[C@H]2COC3(CCNCC3)C2)CC1 63528164 YLGIXQBZAXBRRN-SNVBAGLBSA-N 249.314 0.317 30 40 BCEB CCOCCS(=O)(=O)N[C@@H](C#N)C(C)(C)C 79105620 BSSRRJIZENKBAI-VIFPVBQESA-N 248.348 0.881 30 40 BCEB C#CCN/C(=N/CC)N[C@H]1C[C@H]2CC[C@H]1O2 253370626 UAOOXVKCICBQQY-OUAUKWLOSA-N 221.304 0.495 30 40 BCEB CCOc1cc(C#N)ccc1OCC(N)=O 5953490 RLFIUWHEBASPML-UHFFFAOYSA-N 220.228 0.821 30 40 BCEB Cc1noc(C)c1Cn1cnc(C#N)n1 21914162 LWTLRLDBNOCHIV-UHFFFAOYSA-N 203.205 0.803 30 40 BCEB CN(CCC#N)C(=O)/C=C/c1cnn(C)c1 58175421 PZFIMLBCUGOUMG-SNAWJCMRSA-N 218.260 0.805 30 40 BCEB CC/N=C(/NCC)NCc1ccnc(C)n1 69655978 DNBSFJPHOWZJQZ-UHFFFAOYSA-N 221.308 0.860 30 40 BCEB C#CCNC(=O)N[C@@H](C)C(C)(C)CN(C)C 85226815 BHMBCAHMBOKKCT-JTQLQIEISA-N 225.336 0.895 30 40 BCEB N#Cc1cnn(-c2ccc(Cl)nn2)n1 89262193 FFTDPXXSAMTSDJ-UHFFFAOYSA-N 206.596 0.582 30 40 BCEB COCc1nn(Cc2cccc(C#N)c2)c(=O)o1 96469874 YDCVXOODWRMUOC-UHFFFAOYSA-N 245.238 0.903 30 40 BCEB C#CCOc1ccc(C(=O)N[C@@H](C)C(N)=O)cc1 97055636 GIWSLXNSSKMYSC-VIFPVBQESA-N 246.266 0.302 30 40 BCEB C(=N/C12CN3CN(CN(C3)C1)C2)\c1ccco1 102568612 KKSUEIUMFUFAPZ-YIXHJXPBSA-N 232.287 0.257 30 40 BCEB O=C([C@H]1CCCN1C[C@H]1CO1)N1CCCCC1 252486773 NCYMFWSTTPFFTI-NWDGAFQWSA-N 238.331 0.862 30 40 BCEB C=C(C)C(=O)OC[C@@H](O)C[N+](C)(C)C 1709571 RUYKUXOULSOEPZ-VIFPVBQESA-N 202.274 0.173 30 40 BCEB COc1cc(/C=N/NCCO)cc(OC)c1O 3225820 GYAKUAXNFMYVHU-NTUHNPAUSA-N 240.259 0.325 30 40 BCEB CN(C)CCO/N=C1\CN2CCC1CC2 4128370 GZCVZDFSQXKAPH-VAWYXSNFSA-N 211.309 0.646 30 40 BCEB Cc1n[nH]c(=O)nc1NN=C1CCCC1 4370204 ZFNGKNMGSHHKKO-UHFFFAOYSA-N 207.237 0.815 30 40 BCEB CCC/N=C(\S)N1CCN(C)CC1 8829657 KVVQTSJMYQPSKH-UHFFFAOYSA-N 201.339 0.930 30 40 BCEB C=CCC[C@H](O)CN(C)[C@@H]1CCS(=O)(=O)C1 95966175 VMOIGEGNYWYMIK-MNOVXSKESA-N 247.360 0.432 30 40 BCEB C[C@@H](C#N)CN(C)c1ncnc2c1cnn2C 45802330 AOOCBFZZPOKQQG-QMMMGPOBSA-N 230.275 0.959 30 40 BCEB CCN(CC)C(=O)Cn1nc(C)c(C#N)c1N 89967668 VIMHVOLNJQHKRG-UHFFFAOYSA-N 235.291 0.514 30 40 BCEB COc1cncc(C(=O)N2CC[C@@H]3O[C@@H]3C2)c1 242538936 JINKYGBEKUVRAV-WDEREUQCSA-N 234.255 0.704 30 40 BCEB N#Cc1ncn(Cc2nnsc2Cl)n1 21915107 XMWIGYLBXIEROJ-UHFFFAOYSA-N 226.652 0.703 30 40 BCEB N#CC1(C(=O)Nc2ccc(CC(N)=O)cc2)CC1 49510068 UETNWDSSOYVFEE-UHFFFAOYSA-N 243.266 0.957 30 40 BCEB O=S(=O)(O)OCC/N=C/c1ccccc1O 20436243 NMSKIWZUIXIELR-JXMROGBWSA-N 245.256 0.631 30 40 BCEB CCO/N=C(\C)c1c(C)[nH]c(=O)[nH]c1=O 10945644 RJTFKMZUNYZWQN-WUXMJOGZSA-N 211.221 0.132 30 40 BCEB NC1=NN(c2ccccc2)C(=O)/C1=N/O 16488439 LFTYXYNEYOQJIT-KPKJPENVSA-N 204.189 0.136 30 40 BCEB Cc1cc2ncc(C(=O)/N=C/N(C)C)cn2n1 17747435 XLMIXJZQWNGYQJ-NTUHNPAUSA-N 231.259 0.768 30 40 BCEB C=CCNS(=O)(=O)Cc1ccc(N)cc1 39473725 ZWOOHPOSSATBHJ-UHFFFAOYSA-N 226.301 0.874 30 40 BCEB in-vitro CC(=O)C1=C2SCCN2C(=O)[C@H]1CC(=O)O 103594643 GWBRPLARZGKMOW-LURJTMIESA-N 241.268 0.467 30 40 BCEB CN(C)C(=O)[C@H](C#N)c1cc(Cl)ncn1 165682061 NQSZPTXBUJLCRP-ZCFIWIBFSA-N 224.651 0.825 30 40 BCEB CNC(=S)N/N=C(/C)CSCC(=O)OC 5502836 QGVPMRWQPIOYHI-POHAHGRESA-N 249.361 0.362 30 40 BCEB CCCn1nc(C(=O)O[C@H](C)C#N)ccc1=O 22859758 MGZYPOXEJSHSJW-MRVPVSSYSA-N 235.243 0.722 30 40 BCEB CC(=O)N[C@@H](C)C(=O)NCC#Cc1ccccc1 25442658 PITJCXWLFDETON-NSHDSACASA-N 244.294 0.679 30 40 BCEB C#CCN[C@@H](C(=O)N1CCOCC1)C(C)C 95985498 ZXPJJDZFKMKSET-LLVKDONJSA-N 224.304 0.093 30 40 BCEB C[C@H]1C(=O)C(C(=O)CC#N)=C(N)[C@@H](C)C1=O 100441610 YJDOQFGQCLRVPX-PHDIDXHHSA-N 220.228 0.106 30 40 BCEB in-vitro C#CCNC(=O)c1cccc2c1OCCO2 42011790 ONTJXEKCHJNKCB-UHFFFAOYSA-N 217.224 0.821 30 40 BCEB N#Cc1nccnc1OC[C@H]1CCCCN1 54378969 OUBKLWIIIJYIPG-SECBINFHSA-N 218.260 0.869 30 40 BCEB C=CCNC(=O)[C@H]1CCCN(C(C)=O)C1 70244554 SFSAQFRBLCLJIT-JTQLQIEISA-N 210.277 0.547 30 40 BCEB CC(C)n1cc(S(=O)(=O)N[C@@H](C)C#N)cn1 89894064 FDKFGZJPTDQFIM-QMMMGPOBSA-N 242.304 0.654 30 40 BCEB COc1ccc(C(=O)NC[C@H]2CO2)cc1 95097008 HUYONHTYJCICBM-JTQLQIEISA-N 207.229 0.824 30 40 BCEB N/C(=N\O)[C@H]1CC(=O)N(C2CCCCC2)C1 98210998 BYGWOUDARMEKNF-QMMMGPOBSA-N 225.292 0.914 30 40 BCEB O=C(C[C@H]1Sc2ccccc2NC1=O)NO 126407 UKDWCJNGBPZOBU-MRVPVSSYSA-N 238.268 0.995 30 40 BCEB in-vivo CCOC(=O)[C@H](C(C)=O)[C@H](C#N)C(=O)OCC 1710103 YGEHAUFAVKNINQ-DTWKUNHWSA-N 241.243 0.458 30 40 BCEB N#CC(C#N)/N=N/c1ccc(S(N)(=O)=O)cc1 18087692 LZKLFPQFCFFTEA-BUHFOSPRSA-N 249.255 0.833 30 40 BCEB CCc1nc(C#N)c(N2CCC(C(N)=O)CC2)o1 26688805 GCWIGRDDRAPRDO-UHFFFAOYSA-N 248.286 0.810 30 40 BCEB CN(C(=O)CN(CC#N)C1CC1)C1CC1 69777243 URSDLDQSVJXPHZ-UHFFFAOYSA-N 207.277 0.595 30 40 BCEB C=CCNC(=O)N1CC(OCCCOC)C1 89410318 GSHPGPCDGHSUBO-UHFFFAOYSA-N 228.292 0.619 30 40 BCEB C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)CO[C@@]1(C)OC2=N 101040222 ODRWBZAABDXWPM-ARENWVFISA-N 230.227 0.920 30 40 BCEB C=CCN(C)C(=O)N[C@H]1CCC(=O)N(C)C1 186788659 PWKGUZBVMCDMEY-VIFPVBQESA-N 225.292 0.435 30 40 BCEB COc1cccc(C=Nn2cncn2)c1O 253481354 DENMHZUOBIGFJT-UHFFFAOYSA-N 218.216 0.875 30 40 BCEB Cc1nnc(N/N=C/c2ccccc2O)n1N 3909454 BNPPVFAWKXLHMM-WUXMJOGZSA-N 232.247 0.452 30 40 BCEB O/C(=N\c1nnn[nH]1)c1ccc(F)cc1 33907802 ABMKIUWMURXEDS-UHFFFAOYSA-N 207.168 0.975 30 40 BCEB C=CCNC(=O)[C@H](C)N1CCC([C@H](C)O)CC1 71897316 AWNFZMJWEUKETE-QWRGUYRKSA-N 240.347 0.770 30 40 BCEB CN(Cc1ccccc1C#N)S(C)(=O)=O 78604072 RNPIRLBFVRZJDZ-UHFFFAOYSA-N 224.285 0.950 30 40 BCEB N#Cc1ccccc1N/C=C1\C=NNC1=O 100438580 VNZSZIQXNQUOOD-RMKNXTFCSA-N 212.212 0.970 30 40 BCEB CS(=O)(=O)OCCOCCN=[N+]=[N-] 200923351 WDDYPDGUFZTNJJ-UHFFFAOYSA-N 209.227 0.290 30 40 BCEB CC#CCn1ccn(CC2CC2)c(=O)c1=O 1775995531 DLJFVRBSUPVBGX-UHFFFAOYSA-N 218.256 0.443 30 40 BCEB CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2C(=O)O 15423866 AETMODNNPAXQNX-LURJTMIESA-N 237.255 0.850 30 40 BCEB Cc1ccc(C(=O)O/N=C(\N)CC(N)=O)cc1 20131860 BMGMYDWGAVMMDD-UHFFFAOYSA-N 235.243 0.299 30 40 BCEB N#Cc1cc([N+](=O)[O-])ccc1N1CC(O)C1 57839092 XATBBPDESCZHBY-UHFFFAOYSA-N 219.200 0.647 30 40 BCEB C#CCOC(=O)CCNC(=O)C1CCC1 83812693 CDLKELGCLNBHAO-UHFFFAOYSA-N 209.245 0.469 30 40 BCEB CSC[C@@H](C)C(=O)N1CCOC[C@H]1C#N 98016463 OTPJXEGSYGOOTR-RKDXNWHRSA-N 228.317 0.736 30 40 BCEB C=CCn1c(C)nc2c(cnn2C)c1=O 1580090 AMVBTARKSMDLCK-UHFFFAOYSA-N 204.233 0.624 30 40 BCEB COC1[C@@H](OC)CC(C=O)C[C@H]1OC 13407334 JUCQUBJWAUMSHO-XWJSGITJSA-N 202.250 0.640 30 40 BCEB N/C(=N\O)c1cc2cccc3c2n(c1=O)CC3 40165812 SGLFPTSHDBMPAL-UHFFFAOYSA-N 229.239 0.652 30 40 BCEB N#CC12C=C[C@H]3[C@@H](C=C1)C3(C#N)S2(=O)=O 101036922 YWTCKIGECPIJFO-BQKDNTBBSA-N 218.237 0.312 30 40 BCEB CC(C)(CO)COB(O)c1cccc(C#N)c1 232320089 BGUSYYKPAFJYGK-UHFFFAOYSA-N 233.076 0.281 30 40 BCEB Cn1ncc2c(-n3ncc(C#N)c3N)ncnc21 117005 KHYQHZOZSRMERS-UHFFFAOYSA-N 240.230 0.003 30 40 BCEB biogenic C#CCSc1nc2c(=O)[nH]cnc2[nH]1 6360337 LUZILWSKQRVYPH-UHFFFAOYSA-N 206.230 0.372 30 40 BCEB C[C@@H]1CC(=O)N=C(SCCOCCC#N)N1 6794857 RVPDOGWILFQHHU-MRVPVSSYSA-N 241.316 0.914 30 40 BCEB NC(=S)N/N=C/c1cccc([N+](=O)[O-])c1O 6862844 OUSCMGSIMMBDLD-ONNFQVAWSA-N 240.244 0.468 30 40 BCEB COC(=O)c1ccc(/C=N\n2cnnc2)cc1 29763522 WISOKZZHJRDWDF-NSIKDUERSA-N 230.227 0.947 30 40 BCEB C=C(C)CN1CCC[C@@H](CNS(C)(=O)=O)C1 69322429 AUMZNEUOBKDCMH-NSHDSACASA-N 246.376 0.824 30 40 BCEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2SC=C[C@@H]21 480716 UJBGHYSWXRKNPY-JGVFFNPUSA-N 228.236 0.834 30 40 BCEB C/C(=N\O)C(C)(C)N(C)C/C(C#N)=N/O 5480210 YUDPCTHCHHJVJG-MKICQXMISA-N 212.253 0.901 30 40 BCEB CCOC(=O)[C@@](O)(CC#N)c1nccn1C 8710244 OZYCGJKFZMDCPX-SNVBAGLBSA-N 223.232 0.084 30 40 BCEB in-vitro C#CCN(CC#CC)Cc1noc(C)n1 96441518 AXGBVZOQMFNYJA-UHFFFAOYSA-N 203.245 0.837 30 40 BCEB CCOC(=O)C[N+]1(C)[C@@H]2CC[C@@H]1CC(O)C2 104185110 ZVYHEDHPSDOZIG-IXYVEGFRSA-N 228.312 0.682 30 40 BCEB C#CCOC(=O)c1ccc(-n2cncn2)nc1 3050989 VDZNWEWJQUZBDT-UHFFFAOYSA-N 228.211 0.452 30 40 BCEB C#CCNC(=O)Cc1ccc2c(c1)OCCO2 12973055 LXDITFIUWIGVJN-UHFFFAOYSA-N 231.251 0.750 30 40 BCEB CCOS(=O)(=O)c1ccc(N)cc1 20155389 CIMOVGXLLJFXQW-UHFFFAOYSA-N 201.247 0.994 30 40 BCEB O=C(/C=N/O)NCCCNCc1ccccc1 20522718 FBIXIBNZQZNANN-XNTDXEJSSA-N 235.287 0.743 30 40 BCEB N#CCc1ccccc1C(=O)OCC(N)=O 22581681 IQHJORXHZJQPRT-UHFFFAOYSA-N 218.212 0.395 30 40 BCEB COc1ccc(/C=N\Nc2nnn[nH]2)cc1OC 30731396 MUKQQHDEPPQVCB-WDZFZDKYSA-N 248.246 0.663 30 40 BCEB N/C(CC(=O)N1CCc2ccccc21)=N\O 36929805 LWLKLCBFZXWHQL-UHFFFAOYSA-N 219.244 0.712 30 40 BCEB CCCCOCCC/N=C(/N)NCCOC 72280338 ZAXFMXMQBITEDQ-UHFFFAOYSA-N 231.340 0.744 30 40 BCEB C=CCN(CC(=O)O)C(=O)c1ccncc1 86138062 GTTPJVWHMJRIBB-UHFFFAOYSA-N 220.228 0.794 30 40 BCEB N#Cc1ccc(C(=O)NC[C@H]2CO2)cc1 95096831 NTZJNHJOVQPUQW-JTQLQIEISA-N 202.213 0.687 30 40 BCEB CC(C)C(=N)NOC(=O)c1cnn(C)c1 1888970047 HTYUPBPTFAGGEI-UHFFFAOYSA-N 210.237 0.715 30 40 BCEB C[N+]1(C2=C(O)C(F)(F)C2=O)CCOCC1 1643028 YYTREAWUHSHLOC-UHFFFAOYSA-O 220.195 0.451 30 40 BCEB N#CCCCn1ncc2cccn2c1=O 13566053 RUIVIBZSYGDRFJ-UHFFFAOYSA-N 202.217 0.800 30 40 BCEB COc1ccccc1/C=N\NC(N)=S 13633780 LHIPHJZPFNPALV-WDZFZDKYSA-N 209.274 0.862 30 40 BCEB CCC[C@]1(/C=N\NC(N)=S)NC(=O)N=C1O 17284504 VOPANECWRSPKBK-YXSUAUNDSA-N 243.292 0.024 30 40 BCEB COC[C@@H](C)N/C(N)=N/Cc1cc(C)on1 71847240 PBWQTZFSUSARKR-SSDOTTSWSA-N 226.280 0.422 30 40 BCEB N#C[C@@H]1COCCN1C(=O)C1CC=CC1 78997607 FJRXDLVPKBCXQW-SNVBAGLBSA-N 206.245 0.704 30 40 BCEB Cc1c[nH]/c(=N/C(=O)c2cc(C#N)cn2C)[nH]1 95429553 CHXZRBMGRHJCQG-UHFFFAOYSA-N 229.243 0.603 30 40 BCEB COC[C@@]1(C#N)C[C@H](S(C)(=O)=O)C[C@@H]1C 96532437 OPFFJQBPFCOPLX-AEJSXWLSSA-N 231.317 0.986 30 40 BCEB Cc1nn(CC#N)c(=O)n1-c1ccccc1 1385051 PXTZIYSIZHHBJD-UHFFFAOYSA-N 214.228 0.866 30 40 BCEB COC1=C(N)C(=O)c2ncccc2C1=O 1708127 NLVITWPVYZJFCX-UHFFFAOYSA-N 204.185 0.277 30 40 BCEB C#CCOC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 5217569 QCSSUIBWACADBM-UYXSQOIJSA-N 224.212 0.041 30 40 BCEB Cc1cccc(-c2nnn(CC/C(N)=N/O)n2)c1 8575528 FQHZODREDZCEAQ-UHFFFAOYSA-N 246.274 0.785 30 40 BCEB N#Cc1nccnc1OC[C@@H]1CCCNC1 54378966 CXKXGHGTGCYKSL-SECBINFHSA-N 218.260 0.727 30 40 BCEB CO[C@@H]1[C@H](/C=[N+](\C)[O-])O[C@@H]2OC(C)(C)O[C@@H]21 5519900 YHHYODPKMSAGLD-YUEKCPPJSA-N 231.248 0.089 30 40 BCEB Cc1nn(C[C@@H]2CCOC2)c(N)c1C#N 95414792 XDRVIWJUSXKLLU-QMMMGPOBSA-N 206.249 0.682 30 40 BCEB CO[C@H]1C(=O)N(c2ccc(C)cc2)[C@H]1C=O 218280389 GYYBNQSUOXOKHR-WDEREUQCSA-N 219.240 0.924 30 40 BCEB C/N=C(\N)SCCSC(=N)NC 1665845 HOBVXBMTYFORSW-UHFFFAOYSA-N 206.340 0.551 30 40 BCEB NC(=S)N/N=C\c1ncnc2ccccc12 4946614 CPNHUFOKOPMZSZ-RZNTYIFUSA-N 231.284 0.797 30 40 BCEB CC(C)C12CN3CCN(CC(C3)/C1=N/N)C2 22917378 VXDQGLMYXKKNBL-KAMYIIQDSA-N 222.336 0.205 30 40 BCEB C#CCN1CCC(C(=O)NC2CC2)CC1 55914792 ZPIZDVPYOANPNN-UHFFFAOYSA-N 206.289 0.610 30 40 BCEB COC[C@H](C)N/C(N)=N/Cc1cc(C)on1 71847239 PBWQTZFSUSARKR-ZETCQYMHSA-N 226.280 0.422 30 40 BCEB C[C@H]1CN(C(=O)C(C)(C)C#N)C[C@@H]1N(C)C 78895355 JVOUQZNTGOVONL-UWVGGRQHSA-N 223.320 0.945 30 40 BCEB C=C(C)[C@H]1CN[C@H](C(=O)OC)[C@H]1CC(=O)OC 79042092 NVQFKOVUTLRCIR-NGZCFLSTSA-N 241.287 0.503 30 40 BCEB Cc1cc(O)cc(O)c1/C=N/n1cnnc1 4673326 QOETWOLSMLBBTH-YIXHJXPBSA-N 218.216 0.880 30 40 BCEB CCNC(=NCCCc1cnn(C)c1)NCC 66246774 HVZZZBGXGGHXCB-UHFFFAOYSA-N 237.351 0.928 30 40 BCEB C=CCO[C@H](C)C(=O)N[C@@H](C)C(=O)OCC 68882184 OCLCOVAWERNXNQ-DTWKUNHWSA-N 229.276 0.645 30 40 BCEB O=C(COc1ccccc1)NC[C@H]1CO1 95097024 QKNRKOKJNUBAGL-JTQLQIEISA-N 207.229 0.580 30 40 BCEB O/N=C1/C2CN3CN(C2)CC1(c1ccccc1)C3 100734771 MFFMRENAQHCPJA-SQFISAMPSA-N 243.310 0.973 30 40 BCEB N#Cc1c(N)nn2c(=O)c(C3CCC3)n[nH]c12 103632580 NBZLANMPRFCOQU-UHFFFAOYSA-N 230.231 0.139 30 40 BCEB CCOC(=O)c1cc(C#N)n(C)c(=O)c1OC 142030201 IAORVNHVUOACMZ-UHFFFAOYSA-N 236.227 0.442 30 40 BCEB C=CCOC(=O)CC(=O)C(OC)OC 199809009 XUMWVWAVLVSBRJ-UHFFFAOYSA-N 202.206 0.294 30 40 BCEB CCCC1(C)[C@H](C#N)C(=O)NC(=O)[C@H]1C#N 1671593 QZTFQQBYBVMLFQ-HTQZYQBOSA-N 219.244 0.729 30 40 BCEB C#CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 2274450 MVLXYYBXGPWHBX-SGIHWFKDSA-N 220.224 0.686 30 40 BCEB NC(=N\O)/C(=N\O)c1nc2ccccc2[nH]1 5532414 VTMVVEXHGRUJIM-NTUHNPAUSA-N 219.204 0.488 30 40 BCEB CC[C@H](CC#N)N[C@@H](C)CS(C)(=O)=O 81901105 LDWOHVUGCFYUIS-DTWKUNHWSA-N 218.322 0.701 30 40 BCEB C1[C@@H]2[C@@H]3O[C@@H]3[C@@H]1C13OC21[C@@H]1C[C@@H]3[C@H]2O[C@@H]21 100973476 YXKLDQKIAJPXQL-WLQASKLYSA-N 204.225 0.328 30 40 BCEB COC[C@]1(C#N)C[C@@H](S(C)(=O)=O)C[C@@H]1C 110770780 OPFFJQBPFCOPLX-LPEHRKFASA-N 231.317 0.986 30 40 BCEB N/C(=N\O)c1cn(Cc2ccccc2)nn1 57352127 RKTJREFXTKAGMC-UHFFFAOYSA-N 217.232 0.421 30 40 BCEB in-vitro C/C(=N\O)C(=O)NCCCn1ccnc1 84459955 GNKGDHSXCMQEOB-XYOKQWHBSA-N 210.237 0.240 30 40 BCEB C#CCN[C@H](C(=O)N1CCOCC1)C(C)C 95985497 ZXPJJDZFKMKSET-NSHDSACASA-N 224.304 0.093 30 40 BCEB Cc1cnc(CCN=C(N(C)C)N(C)C)nc1 97230033 IXDYCCGDDILRFR-UHFFFAOYSA-N 235.335 0.807 30 40 BCEB CCc1nc(C#N)c(N2CCOCC2)o1 133051 JUZXLMUBQZMETP-UHFFFAOYSA-N 207.233 0.945 30 40 BCEB Cc1c(C(=O)O)cnc2c(C#N)cnn12 2765627 QEGTWCHNGIFYQE-UHFFFAOYSA-N 202.173 0.608 30 40 BCEB C#CCNC(=O)NCc1ccc(C(=O)NC)cc1 32794879 VZMPELBRPKUXQO-UHFFFAOYSA-N 245.282 0.479 30 40 BCEB C=CCNC(=O)[C@H](C)N1C[C@H](C)O[C@H](C)C1 52634469 MHYWOAQZKJWRPZ-AXFHLTTASA-N 226.320 0.786 30 40 BCEB C[C@@]12CCC[C@]([N+](=O)[O-])(C1)NC(=O)[C@@H]2C#N 104088991 MKMPHRPXYGQYRS-SFGNSQDASA-N 223.232 0.809 30 40 BCEB CC[C@@H]1CN(CC#N)CCN1C[C@H](C)O 106906745 SAKWPOCKIUDFQJ-WDEREUQCSA-N 211.309 0.287 30 40 BCEB C=C(C)CN/C(N)=N/CC1CCOCC1 170904782 GLJJDAMMCLTYEX-UHFFFAOYSA-N 211.309 0.893 30 40 BCEB NC1=C(c2nc3ccccc3s2)C(=O)CN1N 3259408 ISXFCBGUIYXQAK-UHFFFAOYSA-N 246.295 0.682 30 40 BCEB C=CCNC(=O)[C@H](NC(C)=O)C1CCCC1 53462875 IQVPDWFLYWJDDQ-LLVKDONJSA-N 224.304 0.984 30 40 BCEB N#Cc1ccc([N+](=O)[O-])cc1S(N)(=O)=O 308783584 UNYGGZHCJZZTDX-UHFFFAOYSA-N 227.201 0.114 30 40 BCEB Nc1[nH]c(=O)[nH]c(=O)c1/N=C\c1ccccc1 17380840 AOMWJLMARVDUEP-MLPAPPSSSA-N 230.227 0.396 30 40 BCEB Cc1cc(N2N=C2SCC#N)nc(N)n1 16850185 NIYGCDFBXYRIOE-UHFFFAOYSA-N 220.261 0.715 30 40 BCEB C#CCNC(=O)/C=N/OCc1ccccc1 66309337 MWJKXRXLMWRULG-NTEUORMPSA-N 216.240 0.938 30 40 BCEB CC(C)n1cc(S(=O)(=O)N[C@H](C)C#N)cn1 89894065 FDKFGZJPTDQFIM-MRVPVSSYSA-N 242.304 0.654 30 40 BCEB C=CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 101130901 NITHXOHEXGCRMN-JBDRJPRFSA-N 205.213 0.111 30 40 BCEB CCN(CC)/C(N)=N/CCCn1cccn1 252507826 WUMGXYWSSXTROE-UHFFFAOYSA-N 223.324 0.930 30 40 BCEB C=C(C)[C@@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O 1481864 VLSMHEGGTFMBBZ-BKPPORCPSA-N 213.233 0.326 30 40 BCEB biogenic,world N[C@@H](CCCCN=C(S)S)C(=O)O 5828599 KLEINTIVDKDJEM-YFKPBYRVSA-N 222.335 0.784 30 40 BCEB C=CCNC(=O)N1CC(=O)N[C@@H]2CCCC[C@@H]21 79109019 JFJSKYKAMSZXRG-ZJUUUORDSA-N 237.303 0.625 30 40 BCEB N#Cc1c(-c2ccco2)ccn(N)c1=N 2513393 AKBRMFKCQQVTRR-UHFFFAOYSA-N 200.201 0.813 30 40 BCEB N#CCCN1C(=O)NC2(CCCC2)C1=O 16048375 PGESNTIBOXIKOR-UHFFFAOYSA-N 207.233 0.765 30 40 BCEB in-vitro Cc1ccc(-n2ccn(CC#N)c(=O)c2=O)cc1 22723478 KTITUDLCHYYTGS-UHFFFAOYSA-N 241.250 0.831 30 40 BCEB N#CC1(C(=O)N[C@@H]2COC3(CCNCC3)C2)CC1 63528165 YLGIXQBZAXBRRN-JTQLQIEISA-N 249.314 0.317 30 40 BCEB N#Cc1c[nH]c2nc(C(F)(F)F)nn2c1=N 105884821 UATNUFCKGIAEKO-UHFFFAOYSA-N 228.137 0.427 30 40 BCEB COc1ncccc1C(=O)N1CC[C@@H]2O[C@@H]2C1 242543379 JZEZBOGYNKFNEP-VHSXEESVSA-N 234.255 0.704 30 40 BCEB N#Cc1c(N)nn2cc(Br)cnc12 1535641148 PWMGJULCOATZOD-UHFFFAOYSA-N 238.048 0.946 30 40 BCEB COc1cc(C/C(=N\O)C(=O)O)ccc1O 4701038 ORLNMIHKAMNRSW-YRNVUSSQSA-N 225.200 0.858 30 40 BCEB COC(=O)CSc1nc(N)cc(N)c1C#N 36398057 KQSWDXDWBAWSLE-UHFFFAOYSA-N 238.272 0.383 30 40 BCEB C#CCN(CC#C)Cc1cnn(CC)c1 93461383 YTKRNJNCNWVCEU-UHFFFAOYSA-N 201.273 0.971 30 40 BCEB C/N=C(\N)NC[C@H](C)Oc1cccc(OC)c1 195530953 MVGKYCJMVWVVBI-VIFPVBQESA-N 237.303 0.997 30 40 BCEB CC/N=C(/NCC)NCCCn1ccnc1 252491821 LVKMXIKCBNLGFF-UHFFFAOYSA-N 223.324 0.848 30 40 BCEB O=C1CN(Cc2ccc3c(c2)OCO3)NO1 1567973 PZLQGTFZZGDQFL-UHFFFAOYSA-N 222.200 0.194 30 40 BCEB N#C[C@@H]1[C@@H](c2ccccc2)[C@]1(C#N)C(N)=O 4776702 DIWQJGYPKDRQLX-CKYFFXLPSA-N 211.224 0.919 30 40 BCEB COC(=O)/C(CC(=O)C(C)(C)C)=N\O 10493671 NSRQEMBZCOKTIW-POHAHGRESA-N 201.222 0.995 30 40 BCEB Cc1nnc(N2CC(O)C2)c(C#N)c1C 68902793 PIYCYMFNRGPXEK-UHFFFAOYSA-N 204.233 0.146 30 40 BCEB C=CCNCc1cccc(S(N)(=O)=O)c1 225769874 CZIUPOPHSLDCBE-UHFFFAOYSA-N 226.301 0.610 30 40 BCEB C#C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)O 242728134 YUUGMKJVMRILGT-RDDDGLTNSA-N 225.244 0.988 30 40 BCEB C#CCONC(=O)c1ccc(OC)cc1 1734844 DXBGXLYVPIAJCW-UHFFFAOYSA-N 205.213 0.990 30 40 BCEB COc1cccc(C(=O)NC[C@@H]2CO2)c1 95096988 BSIKYYDWAWACSM-SNVBAGLBSA-N 207.229 0.824 30 40 BCEB CCCCN(C)S(=O)(=O)/N=C1/C[C@H](C)ON1 95996973 KLFSNLWDUMBMCP-QMMMGPOBSA-N 249.336 0.675 30 40 BCEB CON=C(C(=O)O)c1csc(N)n1 242574940 NLARCUDOUOQRPB-UHFFFAOYSA-N 201.207 0.160 30 40 BCEB COC(=O)C[C@H]1CC(=C2C=CC(=O)C=C2)NO1 3938675 CLVQGFPQFNASJH-SNVBAGLBSA-N 235.239 0.792 30 40 BCEB N#Cc1nccnc1N1CCC[C@H](O)C1 54378814 WRMCRLFDFCSJEZ-QMMMGPOBSA-N 204.233 0.309 30 40 BCEB O=C(ON1C(=O)CCC1=O)c1cccc(O)c1 59824338 YKZIRKBSFJSFPR-UHFFFAOYSA-N 235.195 0.613 30 40 BCEB CN1CCN(N[C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)CC1 100988713 QTNHSTRWIPBCKE-JHTQXENMSA-N 238.335 0.367 30 40 BCEB C[C@@H]1C[C@@](C)(C(=O)O)C/C1=N\NC(N)=S 217892958 DFTBNHNPRXBYBL-OLUALSKQSA-N 229.305 0.696 30 40 BCEB CSc1nc2ncc(C#N)c(N)n2n1 93634 JXSRRBVHLUJJFC-UHFFFAOYSA-N 206.234 0.300 30 40 BCEB Fc1ccccc1/C=N/Nc1nnn[nH]1 12375297 PAEPXVPBWZBQOF-BJMVGYQFSA-N 206.184 0.785 30 40 BCEB COc1ccc(/C=N\N/C(N)=N/[N+](=O)[O-])cc1 31911527 JHQICRMQBOJZJB-WDZFZDKYSA-N 237.219 0.125 30 40 BCEB C#CCNC(=O)c1ccc2[nH]nnc2c1 41894378 VXORYUBAUZEWJS-UHFFFAOYSA-N 200.201 0.321 30 40 BCEB C=CCNC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 45677629 JLVXOUAVBSLWND-UHFFFAOYSA-N 244.250 0.828 30 40 BCEB N#CCNC(=O)CCc1ccc2c(c1)OCO2 65595713 DKQSDVCZBCFVCR-UHFFFAOYSA-N 232.239 0.988 30 40 BCEB Cc1c(C)[n+]([O-])c2cc(/C=[N+](/C)[O-])ccc2[n+]1[O-] 5493440 OFDGAQVXRLOAGJ-QPEQYQDCSA-N 247.254 0.282 30 40 BCEB CC(C)(S)[C@@H](NC(=O)C(F)(F)F)C(=O)O 5497090 OPHPNLXFQZTAQY-VKHMYHEASA-N 245.222 0.827 30 40 BCEB N#Cc1ccc(/C=N\NC(N)=S)s1 5574630 JGKRSFYTHYYJNX-WMZJFQQLSA-N 210.287 0.787 30 40 BCEB C#CCNC(=O)CN(C)Cc1cnc(C)s1 52100872 KNLIFNOXWWEUEW-UHFFFAOYSA-N 237.328 0.633 30 40 BCEB C/C(CC(=O)OC(C)C)=N\NC(N)=S 66088193 HANGULZXJKURHJ-UXBLZVDNSA-N 217.294 0.537 30 40 BCEB N/N=C1/C[C@H]2[C@@H]3C[C@@H]4[C@@H]2CC2(OCCO2)[C@H]4[C@@H]13 104107474 XZXBRNXBDODFQG-NBRFENPWSA-N 234.299 0.966 30 40 BCEB CC(C)(C)OC(=O)N[C@H](CC#N)C(=O)O 2560674 IVKMLPKBZQTAMQ-ZCFIWIBFSA-N 214.221 0.878 30 40 BCEB in-vitro N=C1NNC(=N)C1=NNc1ccc(C(=O)O)cc1 4477402 YEKLVLGWHCLILT-UHFFFAOYSA-N 246.230 0.215 30 40 BCEB Cc1cc(/C=N/NC(N)=S)c(C)n1C 83588503 SCARJIMEUROEOI-VZUCSPMQSA-N 210.306 0.809 30 40 BCEB CN1CCN(c2ncc(C#N)cn2)CC1 96511735 UXSDFEAXDJXAJA-UHFFFAOYSA-N 203.249 0.100 30 40 BCEB N#Cc1ccc(N2CCOCC2=O)cc1 145775988 XYGUMYSLDJVROG-UHFFFAOYSA-N 202.213 0.921 30 40 BCEB CC1(C)OB(c2coc(C(N)=O)c2)OC1(C)C 170002793 KHRCOFLLLYCHES-UHFFFAOYSA-N 237.064 0.678 30 40 BCEB CC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)O 2567660 RHWBMXJTGJAWTL-NSHDSACASA-N 232.239 0.690 30 40 BCEB C=CCN1C(=S)S[C@@H]2CS(=O)(=O)C[C@H]21 4545079 LXJHAHPUOZDVSH-RNFRBKRXSA-N 249.382 0.672 30 40 BCEB C#CCNCCc1ccc(S(N)(=O)=O)cc1 6854796 CPSHMUBFFWGLJS-UHFFFAOYSA-N 238.312 0.099 30 40 BCEB CCOC(=O)/C(Cc1cc[n+]([O-])cc1)=N/O 16951662 QLLKTGFWCJQIHM-PKNBQFBNSA-N 224.216 0.256 30 40 BCEB CNC(=O)[C@H]1CN(Cc2ccc(C#N)o2)CCO1 97081615 SKPJLUQKTWNGOR-LLVKDONJSA-N 249.270 0.098 30 40 BCEB CCS(=O)(=O)[C@@H]1CC[C@](N)(C#N)C1 217944692 YCMAEQKQKRSRPD-HTQZYQBOSA-N 202.279 0.195 30 40 BCEB CCOC(=O)c1cnn(CC(C)(C)O)c1C#N 253417944 UKVFXHIYSJSTTG-UHFFFAOYSA-N 237.259 0.702 30 40 BCEB Cc1[nH]c(=O)[nH]c(=O)c1/C=N/Nc1ccccc1 4170879 HMVVHKZUMKUSTC-NTUHNPAUSA-N 244.254 0.818 30 40 BCEB C=CCOC[C@@H](O)CNCCCOC 6385360 CXSBSKBVZXLJQP-JTQLQIEISA-N 203.282 0.176 30 40 BCEB C/N=C1\S[C@H](CC(=O)NC(C)C)C(=O)N1C 12377697 CCPTZSNXZOMMRF-MHESWEFBSA-N 243.332 0.461 30 40 BCEB C#CCNC(=O)C1CCN(C(=O)C(C)C)CC1 25383989 SBLUNMJQVXQGLA-UHFFFAOYSA-N 236.315 0.630 30 40 BCEB C/N=C(/N)NCCCN1C[C@@H](C)O[C@H](C)C1 58363334 YZNGQORGEQGOFK-NXEZZACHSA-N 228.340 0.020 30 40 BCEB O=S1(=O)CC[C@@H](/N=C2/CCCCCN2)C1 73666972 PRRZYVAQQCJIEQ-SECBINFHSA-N 230.333 0.736 30 40 BCEB C=CCN(CCC(=O)OC)CC(OC)OC 95469389 NZTULFDQKAKPHS-UHFFFAOYSA-N 231.292 0.656 30 40 BCEB CONC(=O)[C@H](C)O/N=C/c1ccccc1O 3167323 GPYNOKFPDRMSSW-OTIXFSKASA-N 238.243 0.809 30 40 BCEB CCCc1cc(=O)[nH]c2nnc(SCC#N)n12 4250284 CFQMCFNJCZRWEL-UHFFFAOYSA-N 249.299 0.986 30 40 BCEB COc1ccccc1N/N=C1/C(=O)N(C)N=C1N 6056636 IOBGYQSORYIYKL-NTEUORMPSA-N 247.258 0.207 30 40 BCEB N#Cc1c(F)cccc1S(N)(=O)=O 36158467 DXCVGMHEKUUZCL-UHFFFAOYSA-N 200.194 0.345 30 40 BCEB in-vitro Cn1cc(C#Cc2cn(C)nc2C(=O)O)cn1 96525701 OZDOGRYBXBJEBD-UHFFFAOYSA-N 230.227 0.252 30 40 BCEB O=C(c1ccncc1)N1CC[C@H]2O[C@@H]2C1 103719046 NLPAXPDQARUXJV-NXEZZACHSA-N 204.229 0.695 30 40 BCEB CSc1nc(=O)n(CCC#N)nc1SC 1611536 SOBJIRNJYUBYHI-UHFFFAOYSA-N 242.329 0.996 30 40 BCEB O=S1(=O)CC[C@@H](/N=C/c2ccncc2)C1 5906186 COWLRLPULFXIDY-CEXMDJMXSA-N 224.285 0.688 30 40 BCEB NC(N)=Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-] 18192653 JXLHJJRTUIVGGF-UHFFFAOYSA-N 225.164 0.408 30 40 BCEB Cc1[nH]c(-n2ncc(C#N)c2N)nc(=O)c1C 26420861 DSSSXHKXSAFKMG-UHFFFAOYSA-N 230.231 0.026 30 40 BCEB N#CCCn1cc([N+](=O)[O-])cc(C(=O)O)c1=O 71873553 WLSXXLSVQLJMOW-UHFFFAOYSA-N 237.171 0.368 30 40 BCEB CC[C@@H](CO)N1CCN(CCC#N)CC1 72304950 UGNKSISKPLJMBU-NSHDSACASA-N 211.309 0.289 30 40 BCEB COc1ccccc1OCC(=O)NC[C@@H]1CO1 95096782 OPKBTMDGWDUTBC-SECBINFHSA-N 237.255 0.589 30 40 BCEB N#Cc1ccc(S(=O)(=O)N2CCCO2)cc1 96008251 KSPRCXAHKUWAOJ-UHFFFAOYSA-N 238.268 0.884 30 40 BCEB CN(C)C(On1nnc2ccccc21)=[N+](C)C 156069 CLZISMQKJZCZDN-UHFFFAOYSA-N 234.283 0.050 30 40 BCEB COC(=O)c1occc1Cn1cnc(C#N)n1 21915153 LWEKWQUAABGFCH-UHFFFAOYSA-N 232.199 0.578 30 40 BCEB N#CCn1cc(-c2nnco2)ccc1=O 43241332 KVLWIWAZHMZFFB-UHFFFAOYSA-N 202.173 0.422 30 40 BCEB O=C(O)C#Cc1ccn(CC(F)(F)F)n1 72339535 YHPBJNMCPQTIGS-UHFFFAOYSA-N 218.134 0.882 30 40 BCEB C#CCOc1ccc(OC)cc1C(N)=O 95944291 OFSKXPBMKXNSPA-UHFFFAOYSA-N 205.213 0.806 30 40 BCEB Cc1cnc(S(=O)(=O)CCCC#N)nc1 97164101 UQUDIBOZHCZTIG-UHFFFAOYSA-N 225.273 0.863 30 40 BCEB COc1nc(CC#N)nc(OC)c1[N+](=O)[O-] 3123930 LUTOOAPZBVRSIP-UHFFFAOYSA-N 224.176 0.468 30 40 BCEB COCC(=O)N1CCCc2c(C#N)nn(C)c2C1 96083732 BTSTVUVURWCHSC-UHFFFAOYSA-N 248.286 0.213 30 40 BCEB C=CCN1C(=O)C(=O)N(CC(F)F)C1=O 97379809 ZNBYKTCPBXDXSD-UHFFFAOYSA-N 218.159 0.228 30 40 BCEB CN1C(=O)[C@@]2(C#N)C3(CCCC3)[C@]2(C#N)C1=O 100378840 PRKKUDMNXHEZBC-RYUDHWBXSA-N 229.239 0.579 30 40 BCEB O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1 250090469 PLHJDBGFXBMTGZ-UHFFFAOYSA-N 225.160 0.974 30 40 BCEB world C[P@](=O)(NN=CC(=O)O)c1ccccc1 301054504 WVZGIZIOVGJHLH-OAHLLOKOSA-N 226.172 0.880 30 40 BCEB C#CCNS(=O)(=O)c1c(F)cccc1F 8225233 SYQPSBNTKXBSMY-UHFFFAOYSA-N 231.223 0.876 30 40 BCEB N#CCn1c(=O)oc(=O)c2ccccc21 33803254 MRLCDOPWAXBSTO-UHFFFAOYSA-N 202.169 0.478 30 40 BCEB CC1(C)OB(c2cnc(F)cn2)OC1(C)C 198084998 JNZFRBRJZKQLIW-UHFFFAOYSA-N 224.044 0.915 30 40 BCEB O=c1[nH]cc(/N=C/c2ccccn2)c(=O)[nH]1 5119654 WRJVQMCVQDZTPK-LFYBBSHMSA-N 216.200 0.209 30 40 BCEB C/N=C1/SCCN1CCSC(=N)N 5372385 QUCGOGHHKDZOQQ-JXMROGBWSA-N 218.351 0.648 30 40 BCEB N/C(=N/O)C(=O)Nc1ccccc1[N+](=O)[O-] 12375640 GLLGBOJMGNRKMS-UHFFFAOYSA-N 224.176 0.280 30 40 BCEB CC(=O)Nc1ccc(/C=N\NC(=N)N)cc1 31647607 XQMLIGODZVLSJZ-MLPAPPSSSA-N 219.248 0.462 30 40 BCEB COC(=O)[C@@H](CC#N)NC(=O)OC(C)(C)C 35322821 LXOOXGNHKNWNLH-SSDOTTSWSA-N 228.248 0.966 30 40 BCEB CN(C)/C=C/C(=O)c1c(O)nc2ncccn12 40175432 RONNWPCWQCMXMB-QPJJXVBHSA-N 232.243 0.693 30 40 BCEB C[C@H](O)CCN(C)c1nccnc1C#N 78417408 WHNNOQPDWUVDGY-QMMMGPOBSA-N 206.249 0.555 30 40 BCEB C[C@H](O)CN1CCN(CCCC#N)C[C@H]1C 106840892 ONOKVCHKNTZGKJ-NEPJUHHUSA-N 225.336 0.677 30 40 BCEB O=CN1CCN([C@@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)CC1 5631107 PYODKOBMUISZRS-RIWKKABJSA-N 237.303 0.389 30 40 BCEB O=C1CSC(N/N=C/c2ccccn2)=N1 6283667 LSGRWJHZJXADIA-VZUCSPMQSA-N 220.257 0.635 30 40 BCEB N#C/C(=N/Nc1cccc(C#N)c1)C(N)=O 12428798 LDSIXZOSGXNAME-DHDCSXOGSA-N 213.200 0.335 30 40 BCEB C#CCNC(=O)c1cnn2cccnc12 43522999 RWRMEIPCYDHJKD-UHFFFAOYSA-N 200.201 0.092 30 40 BCEB C=CCOC[C@H]1NCCc2ncn(C)c21 96260284 HSISCAWMPWIHEX-SNVBAGLBSA-N 207.277 0.810 30 40 BCEB C=C(C)CN/C(N)=N/CCCN1CCOCC1 225544570 HOWYUHSUMAHFGB-UHFFFAOYSA-N 240.351 0.189 30 40 BCEB N#C[C@H](C(=O)O)[C@H]1C(=O)Nc2ccccc21 19142618 DQGDHSNPSSYJGU-CBAPKCEASA-N 216.196 0.947 30 40 BCEB C=CCNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 34915969 AXQVRSGLKWGOEK-SNVBAGLBSA-N 248.282 0.930 30 40 BCEB N#CCNC1(C(=O)NCC2CC2)CCCC1 89817975 FNNUUQZJXZCKPD-UHFFFAOYSA-N 221.304 0.939 30 40 BCEB COC(=O)c1ccccc1/N=N/[C@@H](C#N)C(N)=O 100435734 GPDGSGCJLSVADY-SOLLPLKKSA-N 246.226 0.934 30 40 BCEB NNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1 1587530 AGLBOQJVYWTXGO-BJMVGYQFSA-N 239.260 0.267 30 40 BCEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccccc2)N1C 5377944 NYVHUPMCGCPLIN-FLIBITNWSA-N 243.266 0.992 30 40 BCEB CC(=O)Nc1ccc([C@H]2NCC(=O)N2O)cc1 31672386 KZFFFOJWWBCKKB-NSHDSACASA-N 235.243 0.465 30 40 BCEB C#CCNC(=O)[C@H](C)Cc1c(C)nn(C)c1C 95401787 RWISDUXPQCDUBM-SECBINFHSA-N 233.315 0.965 30 40 BCEB N#Cc1nccnc1I 95932927 LPQDBXNKRAKTHX-UHFFFAOYSA-N 230.996 0.953 30 40 BCEB C=CCn1c(SCc2ncc[nH]2)n[nH]c1=O 96469697 UROPCLPEGTVBCJ-UHFFFAOYSA-N 237.288 0.773 30 40 BCEB C[C@@H](C#N)N1CCN(Cc2nccn2C)CC1 97372025 BVVIEIPIMKXJJL-NSHDSACASA-N 233.319 0.450 30 40 BCEB COC(=O)/N=C\CC[C@H](O)NC(=O)OC 104215289 BSRKTWQRGGUYTG-OHGWLYEESA-N 218.209 0.278 30 40 BCEB COC(=O)CCNC(=O)c1cc(C#N)c[nH]1 175220638 SOGXLWDPUSNLRG-UHFFFAOYSA-N 221.216 0.179 30 40 BCEB CC(=O)[C@@]1(C)N(O)C(C)(C)C(C)=[N+]1[O-] 7813411 GPVSRPSMHKMKDC-SECBINFHSA-N 200.238 0.746 30 40 BCEB O=S1(=O)CC[C@H](/N=C/c2ccco2)C1 16736974 NAOYJGKDEJTWIA-QMEHYBMDSA-N 213.258 0.886 30 40 BCEB C=C(C)CN(CC)C(=O)Cn1nnnc1C 95412851 KYRFEZGZDNDDNJ-UHFFFAOYSA-N 223.280 0.406 30 40 BCEB O=C1NN=C(c2ccccc2)[C@H]1/C=N/O 100925920 VSEYLRZNOIXDRI-JMUHATKESA-N 203.201 0.597 30 40 BCEB C#CCN1CCN(c2ncccn2)CC1 40460974 MUTPFTWCSRAELY-UHFFFAOYSA-N 202.261 0.232 30 40 BCEB C#CCNC(=O)c1nnn(-c2ccccc2)c1C 49084215 NGFKCJLAVOYXKC-UHFFFAOYSA-N 240.266 0.939 30 40 BCEB C=CCNC(=O)CN1CCO[C@@H](CC)C1 69415084 XKKLKNYWWBJFMW-JTQLQIEISA-N 212.293 0.399 30 40 BCEB O=C(Cc1ccc(F)cc1)NC[C@@H]1CO1 95097053 HGAIIEZNFVHSQE-SNVBAGLBSA-N 209.220 0.883 30 40 BCEB CC(C)(CC(N)=O)NC(=O)c1ccc(C#N)cn1 97112201 LZOJSGJHXDZMJK-UHFFFAOYSA-N 246.270 0.337 30 40 BCEB CN1NC(=N)/C(=N\Nc2ccccc2)C1=N 3767453 AJABBJUOGIJXFM-NGANPXQUSA-N 216.248 0.859 30 40 BCEB COc1ccc(OC)c([S@](=O)ON)c1 5639856 QYSFVNSEIUWIAK-AWEZNQCLSA-N 217.246 0.617 30 40 BCEB CC#CCN1CCN(CC(=O)NCCC)CC1 71924053 JFUBDMXCCVFXIB-UHFFFAOYSA-N 237.347 0.154 30 40 BCEB C#CCNC(=O)N[C@@H]1CCC[C@H]1n1ccnc1 81471823 DULCYIQUMFITKE-GHMZBOCLSA-N 232.287 0.909 30 40 BCEB C#CC[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(N)=O 91506003 RKTLNUBGODMOQU-SNVBAGLBSA-N 233.227 0.884 30 40 BCEB C=CCOc1c(CC(=O)O)c(C)nn1C 225792566 ILFBZPHISIDJEG-UHFFFAOYSA-N 210.233 0.920 30 40 BCEB Cc1nn(C)cc1/C=N/N=C1\NC(=O)CS1 36619575 IDQYNTNAYYVBSN-XCVCLJGOSA-N 237.288 0.281 30 40 BCEB C=C(C)CN(CC)C(=O)[C@H]1CCS(=O)(=O)C1 41901375 XJECHYSWAFZHPB-JTQLQIEISA-N 245.344 0.846 30 40 BCEB C=CCNC(=O)c1cc(NC(=O)C2CC2)n(C)n1 46089187 COZGIWUUEZLHCU-UHFFFAOYSA-N 248.286 0.684 30 40 BCEB C=CC/N=C(/N)NC[C@H](O)COc1ccccc1 58184849 KHQLYPHVRUBLDE-NSHDSACASA-N 249.314 0.517 30 40 BCEB C=CCNC1=C(C(=O)OCC)C(=O)CO1 1623997 COKVLPODFGKMDZ-UHFFFAOYSA-N 211.217 0.136 30 40 BCEB C=CCOC(=O)N[C@@H](CCC(=O)O)C(=O)O 1683189 VXKAKRMYPYKDEB-LURJTMIESA-N 231.204 0.217 30 40 BCEB C=C[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C 13283557 KIBKUXVRDCHAOP-ZETCQYMHSA-N 234.259 0.181 30 40 BCEB CC1(C)[C@]2(C#N)C[C@]1(C#N)C(=O)NC2=O 101015140 UGIVUHQOHLFAHW-UWVGGRQHSA-N 203.201 0.093 30 40 BCEB COC[C@@H](C)N/C(N)=N/CC1CCOCC1 170904791 IDECJMYBSFJQCX-SECBINFHSA-N 229.324 0.352 30 40 BCEB CC1=CC[C@]2(C#N)C(=O)NC(=O)[C@@]2(C#N)C1 493795 DSDBUADJPKDBEX-QWRGUYRKSA-N 215.212 0.403 30 40 BCEB C=CCOC(=O)[C@@H](C)OC(=O)[C@@H](C)O 1688319 CPKMYVLHYLGADM-RNFRBKRXSA-N 202.206 0.028 30 40 BCEB CCCOC(=O)C1C(C#N)(C#N)C1(C#N)C#N 4594016 XVVIOIOMAVYLRP-UHFFFAOYSA-N 228.211 0.637 30 40 BCEB C=C(C)CSc1nnc(CCC(N)=O)n1C 7104688 UQRQMINUNRLTQC-UHFFFAOYSA-N 240.332 0.901 30 40 BCEB CCOC(=O)C[N+]1(C)[C@H]2CC[C@@H]1CC(O)C2 17047428 ZVYHEDHPSDOZIG-UYVFGJEYSA-N 228.312 0.682 30 40 BCEB CNC(=O)C#Cc1cccc(C(=O)N(C)C)c1 72233388 WMKPYUXXAACQQV-UHFFFAOYSA-N 230.267 0.486 30 40 BCEB C=CCNC(=O)N1CCC[C@@H](S(C)(=O)=O)C1 95942984 MOZDEWPWTQJLPJ-SECBINFHSA-N 246.332 0.391 30 40 BCEB O=C[C@H]1N=C(Cc2ccccc2)OC1=O 104321525 DFMDTBIGAWLCGW-SECBINFHSA-N 203.197 0.752 30 40 BCEB CN(C)c1cnc(B2OC(C)(C)C(C)(C)O2)cn1 198087545 OONVJKKZRKVSEW-UHFFFAOYSA-N 249.123 0.842 30 40 BCEB C=CCn1c(C#N)cc(N)c1N1CCN(C)CC1 225869115 HNKPPYZRYSMCRT-UHFFFAOYSA-N 245.330 0.880 30 40 BCEB COCCNC(=O)COc1ccccc1C#N 3445219 ABLSUKMWALZXSS-UHFFFAOYSA-N 234.255 0.700 30 40 BCEB N#Cc1ccc(-c2[nH]c(=O)[nH]c2C(=O)O)cc1 21986640 MPIIUCHLUJLNFK-UHFFFAOYSA-N 229.195 0.940 30 40 BCEB C#CCNC(=O)CCS(=O)(=O)C1CCCC1 47747254 ARIOKJCFZIWDLE-UHFFFAOYSA-N 243.328 0.483 30 40 BCEB N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C1c1ccccc1 1573189 KEIQODXQOBARKJ-UWVGGRQHSA-N 239.234 0.706 30 40 BCEB Cc1cc(=O)n(CCCO)c(O)c1C#N 3642171 FWHBDXDIMVJLNG-UHFFFAOYSA-N 208.217 0.116 30 40 BCEB CCOc1cc(/C=N/N=C(N)N)ccc1O 5576262 HEIPQBIBMIFYSM-AWNIVKPZSA-N 222.248 0.398 30 40 BCEB C#CCNC(=O)[C@@H](C)Nc1ccc(C(N)=O)cc1 20365207 SGYJAJCNQAVOFD-SECBINFHSA-N 245.282 0.335 30 40 BCEB CCOC(=O)c1cc(N)n(CCC#N)n1 82822183 OUGAYHUTKZBOFI-UHFFFAOYSA-N 208.221 0.556 30 40 BCEB N#Cc1cnn(C/C=C/C(=O)N2CCOCC2)c1 96528711 MMBOLYDLXPSFEQ-OWOJBTEDSA-N 246.270 0.170 30 40 BCEB C=CCNC(=O)CN1CCn2ccnc2C1 97201682 BXMDKCZLJAPVIR-UHFFFAOYSA-N 220.276 0.001 30 40 BCEB C[C@H]1C[C@@](C)(C(=O)O)C/C1=N\NC(N)=S 217893024 DFTBNHNPRXBYBL-RXTFOOAKSA-N 229.305 0.696 30 40 BCEB COC(=O)C[N+]1(C)[C@@H]2CC[C@@H]1CC(O)C2 1698791 KRDYSBSURXYWKN-XTQFYOIMSA-N 214.285 0.292 30 40 BCEB O=[N+]([O-])c1ccc(/C=C/C=N\NCCO)o1 17316783 VLCYXYXEEONTEU-PAERIMEKSA-N 225.204 0.769 30 40 BCEB C/N=C1\S[C@H](C(=O)O)CC(=O)N1C 18007666 NWIDFNCGAHZMPM-JMRMDATBSA-N 202.235 0.021 30 40 BCEB C=C(Br)CN(CCO)CCCO 71910869 QVCFJADVYZMPOM-UHFFFAOYSA-N 238.125 0.572 30 40 BCEB C#CC[C@@H](NC(=O)c1ccccc1OC)C(N)=O 95441986 LPUDRJRNGOXCSF-SNVBAGLBSA-N 246.266 0.302 30 40 BCEB COC[C@@]1(C#N)C[C@@H](S(C)(=O)=O)C[C@@H]1C 96532434 OPFFJQBPFCOPLX-GUBZILKMSA-N 231.317 0.986 30 40 BCEB O=C1CS/C(=C\C(=O)c2cccnc2)N1 100430471 LJKHRMZMBYAGQN-WMZJFQQLSA-N 220.253 0.969 30 40 BCEB in-vitro C=C(C)CN1CCN(C[C@H](C)O)[C@@H](C)C1 106844361 QYMIUHLYGAUGDS-RYUDHWBXSA-N 212.337 0.949 30 40 BCEB N#CCc1n[nH]c(CSc2cccc[n+]2[O-])n1 159635 PQPRLRHPODVQGM-UHFFFAOYSA-N 247.283 0.796 30 40 BCEB O=C1C=C[C@H]2[C@H]1[C@@H]1C=C[C@H]2C12OCCO2 4127769 HQKBGTDYJMQTDV-REIXXSIJSA-N 204.225 0.917 30 40 BCEB COc1cc(/C=N/N=C(N)N)ccc1O 5639610 AUWLLDNHXWTMLF-LFYBBSHMSA-N 208.221 0.008 30 40 BCEB C=CCNC(=O)C(=O)NCCC1CCCC1 6295759 UVGGOJJDXFZOEV-UHFFFAOYSA-N 224.304 0.985 30 40 BCEB COc1cccc(S(=O)(=O)CC#N)c1 35676552 KVRKTXZIJPRFLW-UHFFFAOYSA-N 211.242 0.992 30 40 BCEB CCNC(=O)C1CN(c2cccc(C#N)n2)C1 97229090 HEHMTHGTJOHWIT-UHFFFAOYSA-N 230.271 0.526 30 40 BCEB CNC(=O)[C@@H](C#N)C(=O)c1ccc2c(c1)CCO2 103508201 LRNRZMDKGLJPPA-JTQLQIEISA-N 244.250 0.690 30 40 BCEB Cc1cccc(N/N=C2\C(=N)N=C(O)NC2=O)c1 107377845 MWMWOAUJLZMZBG-LZYBPNLTSA-N 245.242 0.784 30 40 BCEB CC1(C)OB(c2cnccc2N)OC1(C)C 206103355 CDFQBGDZODWIET-UHFFFAOYSA-N 220.081 0.963 30 40 BCEB COC(=O)CCC[n+]1cccc(C#N)c1 1708652 BASDNIZAHAWGBX-UHFFFAOYSA-N 205.237 0.799 30 40 BCEB CCn1ncc(/C=N/n2cnnc2S)c1C 8339646 KYXQPOVAGKBMBV-LFYBBSHMSA-N 236.304 0.974 30 40 BCEB N#CCSc1nnnn1Cc1ccco1 11305744 NWUCWEITRDMTOU-UHFFFAOYSA-N 221.245 0.930 30 40 BCEB C/C(=N\O)[C@@H](C)/[N+]([O-])=C/c1nc(C)c(C)n1O 13776959 BLJBTIFPFUWTHJ-UARGUNLNSA-N 240.263 0.905 30 40 BCEB N#C[C@@H]1[C@H](c2ccccc2)[C@@]1(C#N)C(N)=O 15023604 DIWQJGYPKDRQLX-SCVCMEIPSA-N 211.224 0.919 30 40 BCEB Cc1nc2c(C#N)cnn2c(O)c1CCO 18021636 UTLBXAYQGYEHKJ-UHFFFAOYSA-N 218.216 0.150 30 40 BCEB C=CCn1c(=O)[nH]c2ccccc2c1=O 21657981 AYSVFDMLKFSVNX-UHFFFAOYSA-N 202.213 0.876 30 40 BCEB C#CCNc1c2c(nc3ncnn13)CCC2 35315935 RCNQJHZBLFZPCN-UHFFFAOYSA-N 213.244 0.658 30 40 BCEB Cc1cc(-c2nn(C)c(N)c2C#N)no1 75629437 OXSVHCZVQQHOLA-UHFFFAOYSA-N 203.205 0.837 30 40 BCEB COC[C@@H]1CN(c2nccnc2C#N)CCO1 78342899 FAFGUPCGAIQLDY-VIFPVBQESA-N 234.259 0.200 30 40 BCEB C=C1C[C@@H](S(C)(=O)=O)C[C@H]1C(=O)O 96532561 NWAKWTWWBVHCQH-RNFRBKRXSA-N 204.247 0.450 30 40 BCEB CC1(C)OB(c2cnccn2)OC1(C)C 169743875 OERCBFJFHINDNO-UHFFFAOYSA-N 206.054 0.776 30 40 BCEB CN(C)/C(N)=N/c1ncc2c(n1)CCCC2=O 20636654 GDFOWIQGBQULRT-UHFFFAOYSA-N 233.275 0.503 30 40 BCEB Cc1ccc(CC(=O)N2CCOC[C@@H]2C#N)cn1 96449654 RNPZNJHTWLTXFM-LBPRGKRZSA-N 245.282 0.684 30 40 BCEB CCN(C[C@@H](C)C#N)S(=O)(=O)C[C@H](C)OC 248658503 UBEMZGMCTUQBEK-UWVGGRQHSA-N 248.348 0.833 30 40 BCEB C=CCO[C@H]1CO[C@H]2[C@@H](OCC=C)CO[C@@H]12 17301370 VPRMGOPLYBDBLB-BJDJZHNGSA-N 226.272 0.926 30 40 BCEB N#Cc1ccccc1CN1CCNC[C@@H]1C(=O)O 85340199 QOEPKTPFJJKYJK-GFCCVEGCSA-N 245.282 0.417 30 40 BCEB Cc1nc(C)c(S(=O)(=O)N[C@@H](C)C#N)s1 95439285 WUVUEECBEJUAGX-YFKPBYRVSA-N 245.329 0.950 30 40 BCEB C=CCNC(=O)N[C@@H]1C[C@@H](OCC)[C@H]1OC 95942769 SYBIAHKRMJJRCN-BBBLOLIVSA-N 228.292 0.664 30 40 BCEB COc1cccc(C(=O)ON2C(=O)CCC2=O)c1 103671840 VYQSFFXAFRBIFL-UHFFFAOYSA-N 249.222 0.916 30 40 BCEB Nn1cnnc1N/N=C\c1ccccc1C(=O)O 107959188 MJZNJVCIUZZBNS-XGICHPGQSA-N 246.230 0.136 30 40 BCEB CSc1c(C)c(C#N)c(=O)n(N)c1C 4206318 PSKROCRMOSJQFG-UHFFFAOYSA-N 209.274 0.773 30 40 BCEB COC1CCC([C@@H]2NCC(=O)N2O)CC1 4809295 NOFBGDFSZAYNON-SFVIPPHHSA-N 214.265 0.339 30 40 BCEB O=C(O)/C=N\N=c1[nH]c2ccccc2[nH]1 5646891 YIDCVQZEQVYQOL-YHYXMXQVSA-N 204.189 0.467 30 40 BCEB Cc1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1 8144603 NZXHFDXOCVIYLO-UHFFFAOYSA-N 241.254 0.957 30 40 BCEB in-man CCCCn1c(=O)c(C#N)cn(CC)c1=O 24750822 UINCGEZYFNGSEM-UHFFFAOYSA-N 221.260 0.702 30 40 BCEB N#Cc1cccc(C(=O)N2C[C@H]3C[C@@H]2C(=O)O3)c1 75162452 FIVLGVUHUAVHLM-GHMZBOCLSA-N 242.234 0.698 30 40 BCEB C=CCN(CCO)c1ncccc1[N+](=O)[O-] 76064168 RQMCNMFLDFOUQW-UHFFFAOYSA-N 223.232 0.975 30 40 BCEB N/C(=N/O)c1cncc(Br)c1 87265499 CYHQPUQBUYMCMW-UHFFFAOYSA-N 216.038 0.939 30 40 BCEB C[C@@](Br)(C#N)S(C)(=O)=O 96522079 HAXLNVHMUNYJLS-BYPYZUCNSA-N 212.068 0.666 30 40 BCEB C=CCNC(=O)C1CCN(c2ncccn2)CC1 3048643 IJCJATDTPVANCR-UHFFFAOYSA-N 246.314 0.995 30 40 BCEB CN(C(=O)Cn1cnc(C#N)n1)C1=CCCC1 25049785 OLSNGPDQHSEOGI-UHFFFAOYSA-N 231.259 0.676 30 40 BCEB CN1C(=O)C/C(=N\Nc2ccccc2)C1=O 21945202 DRVXXWJJKDPQLY-UKTHLTGXSA-N 217.228 0.843 30 40 BCEB N#Cc1ccc(N2CCC[C@@H]2CO)nc1 42434677 YEXQZSULUANNSK-SNVBAGLBSA-N 203.245 0.914 30 40 BCEB CC1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O 1630154 IWVCOLOPRNYONP-UHFFFAOYSA-N 218.256 0.317 30 40 BCEB N#C[C@@]1(N2CCOCC2)CN2CCC1CC2 19929856 IBBZALCPNKWRGJ-GFCCVEGCSA-N 221.304 0.307 30 40 BCEB C=CCO[C@@H](C)C(=O)N[C@@H]1CCc2nccn2C1 65474515 NRTMPUODMLLSDC-WDEREUQCSA-N 249.314 0.905 30 40 BCEB N#C[C@@H]1COCCN1C(=O)[C@H]1C[C@H]2C=C[C@H]1C2 102683127 HGJBDKPKXTYWMW-YFKTTZPYSA-N 232.283 0.950 30 40 BCEB CN(C)C(=O)[C@@H]1CCCN(C[C@H]2CO2)C1 242548696 LTOJWAYLLJYTGZ-ZJUUUORDSA-N 212.293 0.185 30 40 BCEB C=CCNC(=O)C(=O)NCc1cccc(C)c1 244201284 VOUNRYUESRXWRO-UHFFFAOYSA-N 232.283 0.913 30 40 BCEB CN(C)c1ccc(/C=N/n2nnnc2N)cc1 575793 WHXPQFMWYXYNKI-KPKJPENVSA-N 231.263 0.204 30 40 BCEB C#CCNC(=O)c1cnc2ccccn2c1=O 12873143 FYNYNBYZEBBNEG-UHFFFAOYSA-N 227.223 0.058 30 40 BCEB C/N=C(/NC)NCCOc1ccccc1OC 65520262 XPQDGJDTAUUELD-UHFFFAOYSA-N 237.303 0.869 30 40 BCEB C#CCN1C[C@@H](CO)Oc2ccccc21 95965851 GGWRCHCFVBZSLT-JTQLQIEISA-N 203.241 0.880 30 40 BCEB CSC[C@@H](C)C(=O)N1CCOC[C@@H]1C#N 98016461 OTPJXEGSYGOOTR-BDAKNGLRSA-N 228.317 0.736 30 40 BCEB N#Cc1cn(-c2cc(Cl)ccn2)c(=O)[nH]c1=O 481066 AZMMMPTYDCYIPI-UHFFFAOYSA-N 248.629 0.446 30 40 BCEB CCN1C(=O)/C(=N\n2cnnc2)c2ccccc21 3246769 NHSAWNJKFICTOB-PTNGSMBKSA-N 241.254 0.897 30 40 BCEB CC1=CC[C@H]([C@]2(C)CC(C(N)=O)=NO2)CC1=O 12416783 LJCXMPYSHPLXJA-UFBFGSQYSA-N 236.271 0.932 30 40 BCEB CN(CCC#N)S(=O)(=O)NCC1CC1 32765375 MDSGAORFKXOOQJ-UHFFFAOYSA-N 217.294 0.076 30 40 BCEB C=CCN1CCN(C[C@H]2CCCO2)CC1 58283222 WFQCIEMNPYIOIC-GFCCVEGCSA-N 210.321 0.969 30 40 BCEB Cc1cc(C(=O)NO)nn1Cn1cccn1 62701450 BJULCWDLDFWCHR-UHFFFAOYSA-N 221.220 0.013 30 40 BCEB COC(=O)[C@H]1CCCN(c2nccnc2C#N)C1 66812490 CTXXRIMWMXMGKQ-VIFPVBQESA-N 246.270 0.738 30 40 BCEB C#CCN1CCN(CCCCC#N)CC1 95975870 WNXQCQRWDNKZBK-UHFFFAOYSA-N 205.305 0.931 30 40 BCEB CC[C@H](C)S(=O)(=O)/N=C(\O)c1cnn(C)c1 97107186 NIVLLIOVYFNBIA-ZETCQYMHSA-N 245.304 0.853 30 40 BCEB COC(=O)C1=C[C@H]2C(C(C)=O)=C(C)O[C@H]2O1 165724 ANEOMTWFJPDKKX-CPCISQLKSA-N 224.212 0.909 30 40 BCEB CCOc1ccccc1/C=N/N1CC(=O)NC1=O 8216715 YUDJMXSBOJNOIZ-NTUHNPAUSA-N 247.254 0.971 30 40 BCEB C#CCNC(=O)[C@H]1CCCN(c2cnccn2)C1 29756608 KBMRJDGJPREEJG-NSHDSACASA-N 244.298 0.442 30 40 BCEB Cn1nnnc1S[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100965781 BLTFCELJRBGDBR-NDULHKGMSA-N 239.304 0.931 30 40 BCEB CN1CCN(/C=C/C(=O)C(F)(F)F)CC1 25326763 HFVPPIFYFLQVQL-NSCUHMNNSA-N 222.210 0.879 30 40 BCEB N#Cc1cccc(OC2COCOC2)n1 67802487 BASOJCGYKRKQHX-UHFFFAOYSA-N 206.201 0.705 30 40 BCEB CCN(CC#N)S(=O)(=O)CC[C@H]1CCCO1 84761252 WGXPUYWLVOMECT-SNVBAGLBSA-N 246.332 0.731 30 40 BCEB CCOC(=O)[C@@]1(C#N)C[C@H]1CS(=O)(=O)CC 96525624 UEKWAUOGHTVSJX-WCBMZHEXSA-N 245.300 0.514 30 40 BCEB N#C[C@]12C(=N)NC(=O)[C@]1(C#N)[C@H]2c1ccccc1 104073313 GHYMUJRXUHALNR-XDTLVQLUSA-N 236.234 0.911 30 40 BCEB CS(=O)(=O)[C@@H]1CC[C@@](C#N)(CO)C1 217933573 HSWMIDUQUQQRMD-HTQZYQBOSA-N 203.263 0.086 30 40 BCEB NC(=S)N/N=C/c1ccc(O)c(C(=O)O)c1 1698574 RRSMRGHGLHLYFX-NYYWCZLTSA-N 239.256 0.258 30 40 BCEB CN(C)C(=NCc1cccc(C(N)=O)c1)N(C)C 97001278 RSWRMJIECJQQES-UHFFFAOYSA-N 248.330 0.765 30 40 BCEB CCOC(=O)[C@H]1CCN(CC#N)C(=O)C1 575447524 QLQKFOHHQZOCBT-QMMMGPOBSA-N 210.233 0.312 30 40 BCEB C#CCNC(=O)[C@@H]1C(=O)NC[C@H]1C(C)(C)C 585149791 NVBVFTMHIDGAGX-RKDXNWHRSA-N 222.288 0.144 30 40 BCEB C=CCCN1CC(Oc2ccnc(C(N)=O)c2)C1 1889078064 AEFQYBXWRDQQFX-UHFFFAOYSA-N 247.298 0.820 30 40 BCEB CCCn1nc(C(=O)O[C@@H](C)C#N)ccc1=O 22859755 MGZYPOXEJSHSJW-QMMMGPOBSA-N 235.243 0.722 30 40 BCEB C=CCNC(=O)CN1CCC[C@@H](OCC)C1 71915713 FINYEGSQJVPGPY-LLVKDONJSA-N 226.320 0.790 30 40 BCEB C=CCNC(=O)CN1CCC[C@H](OCC)C1 71915714 FINYEGSQJVPGPY-NSHDSACASA-N 226.320 0.790 30 40 BCEB CCC[C@@H]1CN(CC#N)CCN1CC#N 79058969 QGISXUSNIPZFPD-LLVKDONJSA-N 206.293 0.820 30 40 BCEB CN(CC#N)C(=O)CCOCC(F)(F)F 83855787 OIFTYMXNZXAMEC-UHFFFAOYSA-N 224.182 0.937 30 40 BCEB C=CCSCC(=O)N[C@@H](C)C(=O)OC 83995963 OWATVFLDHVIMKD-ZETCQYMHSA-N 217.290 0.583 30 40 BCEB C#CCN1C[C@H](CO)Oc2ccccc21 95965850 GGWRCHCFVBZSLT-SNVBAGLBSA-N 203.241 0.880 30 40 BCEB C=CCNC(=O)[C@@H]1CCCN(c2cnccn2)C1 6747273 BKHNTFVODPPGED-LLVKDONJSA-N 246.314 0.995 30 40 BCEB C/C(CC(=O)N1CCCCC1)=N/NC(N)=S 17421266 AFSFITCJCUPJQH-WQLSENKSSA-N 242.348 0.598 30 40 BCEB N#Cc1ccccc1CCS(=O)(=O)O 49582077 VBSDDBNVIZONGX-UHFFFAOYSA-N 211.242 0.989 30 40 BCEB CCn1nc(C)c(C(=O)NC[C@H]2CO2)c1C 95096777 KAMHGMJITXXCKV-VIFPVBQESA-N 223.276 0.648 30 40 BCEB C#Cc1cc([C@H]2CNC(=O)C2)ccc1N 199778192 ADZQPTQSVSYIBE-SNVBAGLBSA-N 200.241 0.854 30 40 BCEB C=C[C@H]1C(OCC)(OCC)CS1(=O)=O 1725632 VBXBWNMNOLJOHB-QMMMGPOBSA-N 220.290 0.739 30 40 BCEB N#C[C@H]1C(=O)NC(=S)N[C@H]1c1ccccc1 6618393 OQZXKNZMZLJHFL-BDAKNGLRSA-N 231.280 0.872 30 40 BCEB CCc1cc(=O)[nH]c2nnc(SCC#N)n12 9018337 GDIIHIADOVVXDI-UHFFFAOYSA-N 235.272 0.596 30 40 BCEB CC(C)N(C(=O)Cn1cnc(C#N)n1)C(C)C 12818113 CWARFECGXFJMBT-UHFFFAOYSA-N 235.291 0.795 30 40 BCEB C=CCNC(=O)[C@@H](C)N[C@H](C)Cn1cccn1 42269879 OLFUQTUQUCYXEG-GHMZBOCLSA-N 236.319 0.552 30 40 BCEB CCOCC(=O)N(C)c1ncccc1C#N 96009563 WAIDKNIRLSDOOQ-UHFFFAOYSA-N 219.244 0.953 30 40 BCEB CO[C@H]1C(=O)N(c2cccc(F)c2)[C@@H]1C=O 218281273 BUIAUSBDPNBXLX-NXEZZACHSA-N 223.203 0.755 30 40 BCEB CCOc1ccccc1/C=N/n1nnnc1N 310231 JRFPTQKMDKLRIK-KPKJPENVSA-N 232.247 0.536 30 40 BCEB C=CCNC(=S)N[C@H]1CCCC[C@@H]1O 16138378 BYLRTBFLLJNYKG-IUCAKERBSA-N 214.334 0.940 30 40 BCEB Cc1nc2nc(SCC#N)nn2c(N)c1C#N 22126671 IXNAFTNENUYLBT-UHFFFAOYSA-N 245.271 0.502 30 40 BCEB CN(Cc1ccccc1C#N)C(=O)CN 79420221 HXPCQMXGLZAEEP-UHFFFAOYSA-N 203.245 0.475 30 40 BCEB C=C1C[C@H](S(=O)(=O)CC)C[C@]1(CN)CO 96532482 PIBXNLQULRIWTI-UWVGGRQHSA-N 233.333 0.077 30 40 BCEB CC1(C)OB(c2csc(CO)n2)OC1(C)C 1857794213 AGYNSOJDMBGDGA-UHFFFAOYSA-N 241.121 0.935 30 40 BCEB C=CCN1CCO[C@@H]2CCN(C(C)=O)CC[C@@H]21 2055745642 PUIAGVFKOUCGBU-QWHCGFSZSA-N 238.331 0.884 30 40 BCEB N#Cc1nccnc1N1CCCNCC1 12955289 DUCLAEBKVVQXTP-UHFFFAOYSA-N 203.249 0.148 30 40 BCEB N#Cc1cc(N2CCS(=O)(=O)CC2)ccn1 61814975 ZHDFQRXRGOABTE-UHFFFAOYSA-N 237.284 0.188 30 40 BCEB C/N=C(/NCC1CCC1)N1CCC(O)CC1 95959597 UAUPURYQKVLLER-UHFFFAOYSA-N 225.336 0.819 30 40 BCEB C[C@]1(C/N=C(\N)N2CCOCC2)CCCO1 151246856 KYTMUUCWCYNPJP-LLVKDONJSA-N 227.308 0.202 30 40 BCEB C=CCOC(=O)C[C@@H](C(=O)OCC=C)N1CC1 1667870 LOJWADNAUNQPLB-JTQLQIEISA-N 239.271 0.519 30 40 BCEB CCOC(=O)C(C=O)(C=O)c1ccccc1 1706869 BKEYDPIYDDXNQY-UHFFFAOYSA-N 220.224 0.885 30 40 BCEB N#CCCN(CCC#N)[C@@H](CC(=O)O)C(=O)O 2045496 GNVTYGNEZLLRIK-QMMMGPOBSA-N 239.231 0.044 30 40 BCEB C=C(Cl)Cn1c(=O)c(C#N)cn(CC)c1=O 10853201 KGABOBFFEMUHRK-UHFFFAOYSA-N 239.662 0.654 30 40 BCEB OC[C@@H](O)[C@@H](O)C/C=N/c1ccccc1 22000030 QXLHVPIMOYSNQR-QHABWNLFSA-N 209.245 0.493 30 40 BCEB CC(=O)NC1=C(O)C(=O)c2ccccc2C1=O 31688668 KLTZIPIPFWTXMO-UHFFFAOYSA-N 231.207 0.971 30 40 BCEB N#Cc1cnn(C(=O)COCC2CC2)c1N 57556487 OWUQDBSEJXGELW-UHFFFAOYSA-N 220.232 0.404 30 40 BCEB C[C@H]1CC(=O)C2=C(C1)NC(=O)C[C@H]2C(=O)O 20134432 YXNVWWAFQBJWRC-PHDIDXHHSA-N 223.228 0.460 30 40 BCEB N#Cc1cccc(C(=O)N2C[C@@H]3C[C@@H]2C(=O)O3)c1 101453260 FIVLGVUHUAVHLM-WDEREUQCSA-N 242.234 0.698 30 40 BCEB Cc1csc2nc(/C=N/N)[nH]c(=O)c12 160179 XHQQXRMRALTXJZ-WTDSWWLTSA-N 208.246 0.586 30 40 BCEB CCOc1cc(/C=N/NC(=N)N)ccc1OC 1410755 IVDDRZAZZGSXPM-VGOFMYFVSA-N 236.275 0.911 30 40 BCEB CC[C@@]1(C)[C@]2(C#N)C(N)=NC(OC)(OC)[C@]12C#N 4600233 WCKQQLMOCYKKAO-GARJFASQSA-N 248.286 0.754 30 40 BCEB O=C(O)[C@H]1C=CC[C@H]2C(=O)C=CC(=O)[C@@H]12 4722340 HMHYLJXNGHJBJD-MHYGZLNHSA-N 206.197 0.588 30 40 BCEB COC(=O)C[C@@H]1SC(=O)N(CCC#N)C1=O 32597653 DSCSFCYCSCWXFC-LURJTMIESA-N 242.256 0.527 30 40 BCEB COC(=O)C[C@H]1SC(=O)N(CCC#N)C1=O 32597656 DSCSFCYCSCWXFC-ZCFIWIBFSA-N 242.256 0.527 30 40 BCEB C#CCNC(=O)CNC(=O)Nc1ccccc1F 45031040 PNFGHIZGDQVAIG-UHFFFAOYSA-N 249.245 0.697 30 40 BCEB C#CCN(CCO)CCOCC(F)(F)F 71902330 POPSVECHKDRTAD-UHFFFAOYSA-N 225.210 0.493 30 40 BCEB C=CCNC(=O)N1CC(=O)N[C@@H]2CCCC[C@H]21 79109028 JFJSKYKAMSZXRG-NXEZZACHSA-N 237.303 0.625 30 40 BCEB CN(C)/C(N)=N/Cc1cccc([N+](=O)[O-])c1 170905345 RCHQEEPAHDKMTR-UHFFFAOYSA-N 222.248 0.971 30 40 BCEB CCNC(=NCCn1cccn1)NCC 225529186 UTAJMWJZMCKMLJ-UHFFFAOYSA-N 209.297 0.458 30 40 BCEB CCOC(=O)C(C=O)(CC)C(=O)OCC 1755071 PPYXZYBDOYAUHH-UHFFFAOYSA-N 216.233 0.708 30 40 BCEB CC(=O)/C(=C/N(C)C)n1cc([N+](=O)[O-])cn1 2537786 SOQHARUVJGBKTK-TWGQIWQCSA-N 224.220 0.740 30 40 BCEB NC1=NN=C(O)/C1=N/Nc1ccccc1O 5887175 MTSILSIOMHDWKG-UHFFFAOYSA-N 219.204 0.402 30 40 BCEB C#CCNC(=O)CN1C(=O)c2ccccc2C1=O 12592737 YNZFQFHROVJYRY-UHFFFAOYSA-N 242.234 0.032 30 40 BCEB CCOC(=O)/C(=N\OC(C)=O)C(C)=O 17300507 FBFXYOUNAYNZPN-CLFYSBASSA-N 201.178 0.058 30 40 BCEB C[C@]12CC(C#N)(C#N)[C@@](C#N)(CO1)C(=N)O2 102944474 DUWGPSUVTOXRII-WPRPVWTQSA-N 216.200 0.674 30 40 BCEB O=CN1CCN([C@@H]2/C(=N\O)[C@@H]3CC[C@@H]2C3)CC1 100950466 PYODKOBMUISZRS-ODESXSKFSA-N 237.303 0.389 30 40 BCEB C/C(=N/O)C(C)(C)N(C)C/C(C#N)=N\O 103542011 YUDPCTHCHHJVJG-OXAWKVHCSA-N 212.253 0.901 30 40 BCEB O=C(c1cncc(F)c1)N1CC[C@H]2O[C@@H]2C1 103719062 BVBGRWZUYXVMDJ-NXEZZACHSA-N 222.219 0.834 30 40 BCEB CN(C)[C@@H](C/N=C(/N)NC1CC1)c1ccco1 195529755 FVGPUDGFRXVURK-JTQLQIEISA-N 236.319 0.949 30 40 BCEB O=C(CCCn1nnc2ccccc2c1=O)NO 217604021 CIOWCKVOVKUTEC-UHFFFAOYSA-N 248.242 0.077 30 40 BCEB COC(=O)/C(O)=C/C(=O)c1ccncc1 3888505 RRPLSYYSQNRZJT-TWGQIWQCSA-N 207.185 0.879 30 40 BCEB CCOC(=O)/C(=N\O)C(=O)CC(C)C 17289686 RNVAQBSCXFZDHO-NTMALXAHSA-N 201.222 0.995 30 40 BCEB CCOC(=O)/C(Br)=C/C#CCO 34112497 XOQIJTRUQGTASV-ALCCZGGFSA-N 233.061 0.824 30 40 BCEB N/C(=C\C(=O)c1cccc([N+](=O)[O-])c1)CO 100922515 NMXBEUNMEDYPJX-YVMONPNESA-N 222.200 0.612 30 40 BCEB N#C[C@]1(CO)C[C@@H]2[C@@H]3CS(=O)(=O)C[C@H]3[C@@H]2C1 242495733 GOKWKNKLYYXJHT-SSRBZLIGSA-N 241.312 0.189 30 40 BCEB CC1(C)CC(=O)C(=C2NCCN2)C(=O)C1 47365 NEKIVFHFUSVGSK-UHFFFAOYSA-N 208.261 0.349 30 40 BCEB COc1cc(/C=N/NC(N)=S)cc(OC)c1 5607246 LHVTXWQTQFBLCE-WUXMJOGZSA-N 239.300 0.871 30 40 BCEB C=C(Cl)CN(C)C[C@@H](O)CN1CCOCC1 83688955 JKIUYHROVXWCSR-LLVKDONJSA-N 248.754 0.364 30 40 BCEB N#Cc1c2c([nH]c(=O)c1C(N)=O)CCCC2 85409182 CVBUPHMHQISKPQ-UHFFFAOYSA-N 217.228 0.224 30 40 BCEB C#CCNCC(=O)N(Cc1ccccn1)C1CC1 92492747 NTQBOQQHXYMTEK-UHFFFAOYSA-N 243.310 0.795 30 40 BCEB CCOC(=O)Nn1c(C)nnc1CC#N 1647286 LCUMCLBODWSNGD-UHFFFAOYSA-N 209.209 0.353 30 40 BCEB O=C1C=C[C@H]2[C@H]1[C@H]1C=C[C@@H]2C12OCCO2 4127768 HQKBGTDYJMQTDV-LOKLDPHHSA-N 204.225 0.917 30 40 BCEB N#C[C@H]1[C@@H](c2ccccc2)[C@]1(C#N)C(N)=O 4776696 DIWQJGYPKDRQLX-HOSYDEDBSA-N 211.224 0.919 30 40 BCEB C#CCSc1nc2[nH]ncc2c(=O)[nH]1 13116794 AMJOSEZZTCBXLO-UHFFFAOYSA-N 206.230 0.372 30 40 BCEB COC(=O)CN(CC#N)C(=O)C=C(C)C 96414469 VJGNHKNUSFEEHP-UHFFFAOYSA-N 210.233 0.478 30 40 BCEB N#C[C@]1(CO)COC[C@@H](c2ccccc2)N1 309518154 WLYURHFJZRQFAC-RYUDHWBXSA-N 218.256 0.602 30 40 BCEB CCNC(=O)OCC#CCOC(=O)NCC 1562107 AOIYXDYZJWBEFA-UHFFFAOYSA-N 228.248 0.482 30 40 BCEB O=C[C@@H](CO)[C@H](C=O)n1ncc2ccccc21 1751107 BEXLORQQGDIHQF-JQWIXIFHSA-N 232.239 0.584 30 40 BCEB C/C(=N\N=C(N)N)c1cccc([N+](=O)[O-])c1 5444382 CVEJLQZVJOARCI-WUXMJOGZSA-N 221.220 0.592 30 40 BCEB COCCOS(=O)(=O)c1ccc(N)cc1 20155410 KBZOQFYOPNPYCD-UHFFFAOYSA-N 231.273 0.621 30 40 BCEB N#Cc1cccc(Cl)c1S(N)(=O)=O 238604118 SAQDDGUTBPWJMF-UHFFFAOYSA-N 216.649 0.859 30 40 BCEB COc1ccc(-n2c(N)c(C#N)[nH]c2=O)cc1 1638899 WGEVTRVKZCXMIO-UHFFFAOYSA-N 230.227 0.628 30 40 BCEB CC1(C)C[C@@](C)(O)[C@H]([n+]2ccccc2)C(=O)N1 4822776 MJLFGXCVJUTUTE-ZWNOBZJWSA-O 235.307 0.565 30 40 BCEB C=CCNC(=S)N/N=C(\C)C(=O)O 5183561 XGEXCVHOTKGTLY-WEVVVXLNSA-N 201.251 0.097 30 40 BCEB C=C(C)C(=O)OCC[C@@H](C(C)=O)C(=O)O 5224332 YUSVJLRFZYMEAO-QMMMGPOBSA-N 214.217 0.786 30 40 BCEB C=C(C)CNC(=S)NCCOCCO 6262213 LPOIFLWXIOHODS-UHFFFAOYSA-N 218.322 0.036 30 40 BCEB Nc1ccc(Cl)cc1N/N=C1\CC(=O)NN1 16385171 RPDIBRODWRMDCX-UHFFFAOYSA-N 239.666 0.672 30 40 BCEB N#C[C@@H]([C@@H](O)c1ccccc1)N1CCOCC1 31760431 BMXPCXSCPJLJGD-STQMWFEESA-N 232.283 0.944 30 40 BCEB Cc1nc(C(=O)N[C@@H](C)C(=O)O)ccc1C#N 37434694 MMLISLZBMGYBAD-ZETCQYMHSA-N 233.227 0.465 30 40 BCEB CCOC(=O)C1=C(C)O[C@](C)(OC(C)=O)C1=O 1584764 RKGRDXFLOPMTCD-LLVKDONJSA-N 242.227 0.702 30 40 BCEB NC(=O)C(=NNc1ccccc1Cl)C(N)=O 4477536 RZLJBOCNSMIJQO-UHFFFAOYSA-N 240.650 0.079 30 40 BCEB CCN1C(=O)/C(=N/NC(N)=S)c2ccccc21 5909370 JIEBQXGXAVOCLJ-UKTHLTGXSA-N 248.311 0.590 30 40 BCEB NC(=S)N/N=C/C(=O)Nc1ccccc1 40544633 RKZQYXHKBCRTGM-IZZDOVSWSA-N 222.273 0.444 30 40 BCEB N#CCN(CC#N)[C@@H]1/C(=N\O)[C@@H]2CC[C@H]1C2 5612987 HIBBLMZYDSIZLI-RYPXREILSA-N 218.260 0.964 30 40 BCEB N/C(CC(=O)Nc1ccccc1F)=N\O 12375641 PFYSKMIHXHBTRW-UHFFFAOYSA-N 211.196 0.901 30 40 BCEB CC[C@@H](C)NC(=O)Cn1c(N)nc(C#N)c1C#N 12734217 WRHHRIYJYQKHNW-SSDOTTSWSA-N 246.274 0.123 30 40 BCEB N#CC1(NC(=O)CN2CCOCC2)CCCC1 23991452 HVZICHYFRVVSPU-UHFFFAOYSA-N 237.303 0.271 30 40 BCEB C#CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 34916086 WAOVVLSSHFYXKG-LLVKDONJSA-N 242.278 0.789 30 40 BCEB CCOCCN1CCN(CCC#N)CC1 69627419 IBKRYOHLRNNEGF-UHFFFAOYSA-N 211.309 0.554 30 40 BCEB COc1ccc(-n2ccc(CN=C(N)N)n2)cc1 95958199 DIRNVMHQOSVSEN-UHFFFAOYSA-N 245.286 0.654 30 40 BCEB O=C(c1ccccn1)N1CC[C@@H]2O[C@H]2C1 103719057 NCPFSFUIHUVJEG-UWVGGRQHSA-N 204.229 0.695 30 40 BCEB C[C@@H]1O[C@@H]1C1O[C@H]2[C@@H]3C[C@@H]([C@H]2O1)[C@H]1O[C@H]31 104099348 HPGBVFMQKUINLS-SRFCGLIHSA-N 210.229 0.301 30 40 BCEB CCS(=O)(=O)[C@H]1C[C@@H](C)[C@@](C#N)(CO)C1 217450246 ODXOUZHRLKWWSE-UTLUCORTSA-N 231.317 0.722 30 40 BCEB O=C([C@H]1CCCN1C[C@H]1CO1)N1CCCC1 242548907 MATLRTAMGIUQCF-WDEREUQCSA-N 224.304 0.472 30 40 BCEB N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C1c1ccccc1 1573188 KEIQODXQOBARKJ-NXEZZACHSA-N 239.234 0.706 30 40 BCEB N#C[C@H]([C@@H](O)c1ccccc1)N1CCOCC1 31760427 BMXPCXSCPJLJGD-OLZOCXBDSA-N 232.283 0.944 30 40 BCEB C[C@@H]1[C@]2(C)OCC(C#N)(C#N)[C@]1(C#N)C(=N)O2 100149475 GTASZLFMJPVFAW-ZOFUNIGCSA-N 230.227 0.920 30 40 BCEB N#CCC1(O)CN(Cc2ccc(C#N)o2)C1 191916331 SKXMWQXDSWUOSH-UHFFFAOYSA-N 217.228 0.612 30 40 BCEB CC(C)C(=O)NC(=S)/N=C1/NCCS1 21596335 APYVJNORZOMRCL-UHFFFAOYSA-N 231.346 0.736 30 40 BCEB CC(=O)C(=CN1CCN(C)CC1)C(C)=O 24717343 MHMHZLMKXUGQCT-UHFFFAOYSA-N 210.277 0.296 30 40 BCEB C#CCCOC(=O)[C@H](C)NC(=O)C1CCC1 66231406 VPDCOJQFZKPSAC-VIFPVBQESA-N 223.272 0.858 30 40 BCEB CCOC(=O)c1cc(C#N)c(O)nc1O 75615365 WROOHCUBANRTRZ-UHFFFAOYSA-N 208.173 0.541 30 40 BCEB C#CCn1ccn(Cc2ccccc2)c(=O)c1=O 1888917895 CNNUIXCHBLEXSS-UHFFFAOYSA-N 240.262 0.692 30 40 BCEB C=CCNS(=O)(=O)c1ccc(C(N)=O)cc1 10023007 LCTGZWQVEOOGFS-UHFFFAOYSA-N 240.284 0.250 30 40 BCEB C/C(=N\NC(N)=S)c1ccc(N)cc1 12403593 IKXKPKRBUBTOBD-WUXMJOGZSA-N 208.290 0.826 30 40 BCEB O=c1cccc2n1C[C@H]1C[C@@H]2CN(C[C@@H]2CO2)C1 16028197 JVHGRPPYKMTKRC-QJPTWQEYSA-N 246.310 0.666 30 40 BCEB O/N=C1\C2CN3CN(C2)CC1(c1ccccc1)C3 19331202 MFFMRENAQHCPJA-FYWRMAATSA-N 243.310 0.973 30 40 BCEB CN(C(=O)CCN)c1ccccc1C#N 20262399 KTZQJSWRBWMUPJ-UHFFFAOYSA-N 203.245 0.870 30 40 BCEB CC#CCCCC(=O)CS(C)(=O)=O 26897227 HYDYZQVRLWXRIE-UHFFFAOYSA-N 202.275 0.794 30 40 BCEB C[N+](C)(C)CCCC#CC[N+]1(C)CCOCC1 1843150 UFXZGORURRPSKU-UHFFFAOYSA-N 240.391 0.953 30 40 BCEB C#CCNC(=O)c1ccc(N2CCOCC2)nc1 26261322 BRLWSYKUXLIZCR-UHFFFAOYSA-N 245.282 0.281 30 40 BCEB c1ccc(-c2nnnn2C[C@@H]2CO2)cc1 3111469 QWUHBKNVULDUBS-SECBINFHSA-N 202.217 0.739 30 40 BCEB CC/C(Cc1ccc(O)cc1)=N/N=C(N)N 17328628 ITHCATXTPWFERY-ZROIWOOFSA-N 220.276 0.974 30 40 BCEB CNNCc1ccc(/C=N/N=C(/N)S)cc1 19171007 CHLJOHBSHUZLTG-VGOFMYFVSA-N 237.332 0.489 30 40 BCEB C#CCNC(=O)c1cccc(N2CCNC2=O)c1 45875492 BMOYYBJDEGVNKP-UHFFFAOYSA-N 243.266 0.579 30 40 BCEB C#CCNC(=O)Cc1ccc2c(c1)OCO2 49085378 IBDPQXCQLSTJIG-UHFFFAOYSA-N 217.224 0.707 30 40 BCEB CN(C)S(=O)(=O)c1ccc(N)c(C#N)c1 223704538 FUEVXMZLUVAPRP-UHFFFAOYSA-N 225.273 0.391 30 40 BCEB COC(=O)c1nnn(-c2cccc(C#N)c2)c1N 984185 PETOBIIBISJQGC-UHFFFAOYSA-N 243.226 0.508 30 40 BCEB Sc1nncn1/N=C/c1cccnc1 6058921 QALIVDMZJNBRPZ-VZUCSPMQSA-N 205.246 0.844 30 40 BCEB CCc1nn(CCOC)c(=O)c(C#N)c1CC 71893986 PFQMCVLGYXIXEJ-UHFFFAOYSA-N 235.287 0.886 30 40 BCEB CC(C)(C)OC(=O)N1CCN(CC=O)CC1 80686881 KGXKHDJWDRHJSH-UHFFFAOYSA-N 228.292 0.738 30 40 BCEB CC[C@@H](CC#N)NC(=O)c1n[nH]cc1[N+](=O)[O-] 97140587 LKMLPNMPDHYADA-LURJTMIESA-N 237.219 0.740 30 40 BCEB N#CCN1C(=O)N[C@]2(CCc3ccccc32)C1=O 3572832 UPSRDWIJWUBGSV-ZDUSSCGKSA-N 241.250 0.903 30 40 BCEB N/C(=N\O)C(=O)NCc1ccc(F)cc1 20283844 WSCMIQOBEDNEGN-UHFFFAOYSA-N 211.196 0.188 30 40 BCEB in-vitro NC(N)=N/N=C\c1ccc([N+](=O)[O-])cc1 31342766 YQHGSFFPDDIVIK-WZUFQYTHSA-N 207.193 0.202 30 40 BCEB CN(CCOc1ccccc1C#N)CC(N)=O 37268518 QQJKGSKLKVGXGM-UHFFFAOYSA-N 233.271 0.354 30 40 BCEB CN(C)C(=S)N/N=C\c1ccccn1 5495958 UEBZGRVRTRJIBF-XFFZJAGNSA-N 208.290 0.852 30 40 BCEB C[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)O 22173395 BWBWBMLSBAHWCF-ZETCQYMHSA-N 218.212 0.761 30 40 BCEB CC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@@H]1O[C@H]1C 72266293 SPKNARKFCOPTSY-ZAQCRPJCSA-N 212.201 0.187 30 40 BCEB CCCC[C@H](O)C(=O)ON1C(=O)CCC1=O 329788062 HYGHPUSYJZYYNZ-ZETCQYMHSA-N 229.232 0.145 30 40 BCEB Cc1cc(N/N=C/N(C)C)n2ncnc2n1 5242233 OWVVSHQPJHVYFD-IZZDOVSWSA-N 219.252 0.350 30 40 BCEB C[C@H](NC(=O)C1(C#N)CCCCC1)C(N)=O 44385745 DIHUTGPPIGCQIQ-QMMMGPOBSA-N 223.276 0.450 30 40 BCEB O=C1C=CS(=O)(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2C1 45027589 HCYFTSHSTLAQCI-GOZTYBTRSA-N 210.254 0.688 30 40 BCEB C[C@@H](O)CN1CCN(CCC#N)C[C@H]1C 71876916 RFXFFUDVOWXMOT-GHMZBOCLSA-N 211.309 0.287 30 40 BCEB C#CCn1ccn(-c2ccc(F)cc2)c(=O)c1=O 1775968745 UKDKIQRYLUZTTA-UHFFFAOYSA-N 244.225 0.772 30 40 BCEB C=CCN(CC=C)[C@@H]1CCO[C@H](OC)[C@@H]1O 1590295 UHIBOCYMIIIVGS-UTUOFQBUSA-N 227.304 0.783 30 40 BCEB Cc1ccc(S(=O)(=O)OC[C@@H](O)CO)cc1 2562403 DFQNMODTAFTGHS-VIFPVBQESA-N 246.284 0.054 30 40 BCEB in-vitro C[C@@H]1CCCCN1C(=O)Cn1cnc(C#N)n1 14143302 FTGQNCIZWJQPSN-SECBINFHSA-N 233.275 0.551 30 40 BCEB CO[C@@]12OCCN(C)C1=CC(=O)[C@H]1N=NC[C@@H]12 17192980 JXNJQCLKQSAFBM-SWPVVBRQSA-N 237.259 0.208 30 40 BCEB C=C(C)CN1CCO[C@@H](Cn2cncn2)C1 69878304 MNBCCWIXFPXOLU-LLVKDONJSA-N 222.292 0.555 30 40 BCEB CC(=O)CCN1C[C@H]2CN=N[C@]2(C#N)C1 73258010 YZYMXILMEJGAOY-NXEZZACHSA-N 206.249 0.625 30 40 BCEB CO[C@@H]1C(=O)N(c2cccc(C)c2)[C@H]1C=O 218280231 KIUWKFHYMXXICS-QWRGUYRKSA-N 219.240 0.924 30 40 BCEB N#C[C@H](C(=O)O)[C@@H]1C(=O)Nc2ccccc21 40238 DQGDHSNPSSYJGU-IONNQARKSA-N 216.196 0.947 30 40 BCEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2C=CO[C@@H]21 480713 IKCXPIPSYGHNJP-SFYZADRCSA-N 212.168 0.117 30 40 BCEB C#C[C@@](C)(CC)OC[C@H](O)CS(=O)(=O)O 3070084 ACECXYRYJZCBLA-IUCAKERBSA-N 236.289 0.054 30 40 BCEB COCc1cc(C)nc(NNC(=N)N)c1C#N 3177973 YBZUKCSJFFIBPW-UHFFFAOYSA-N 234.263 0.218 30 40 BCEB N#C[C@@H](C(N)=O)[C@@H]1CC(=O)Oc2ccccc21 4073537 KKWTXNWHXSGCHQ-RKDXNWHRSA-N 230.223 0.704 30 40 BCEB N#Cc1ccc(N2CCOCC2)c(N)c1 22124381 ZFRALOPNZCFSBA-UHFFFAOYSA-N 203.245 0.977 30 40 BCEB C#CCNC(=O)Cc1c(C)nn(C)c1C 22609930 NYKXJRVHVIKUJX-UHFFFAOYSA-N 205.261 0.329 30 40 BCEB NC(N)=N/N=C\c1c[nH]c2ccccc12 50097540 PLOJIDIFSZLLJY-NSIKDUERSA-N 201.233 0.775 30 40 BCEB C=CCNC(=O)CN(CCCO)C(C)C 50105513 YRUBUKBLLJYAPS-UHFFFAOYSA-N 214.309 0.381 30 40 BCEB CCNC(=S)NN=C1CCN(C)CC1 56645527 VNGIQLRDKZPGNT-UHFFFAOYSA-N 214.338 0.552 30 40 BCEB N#C/C(=N/O)S(=O)(=O)c1cccs1 94986179 GKSWUUKUJQLILQ-YVMONPNESA-N 216.243 0.833 30 40 BCEB Cc1n[nH]c(/N=C(\O)CNC(=O)c2ccoc2)n1 96421749 UGYYFGWUCDZWBH-UHFFFAOYSA-N 249.230 0.724 30 40 BCEB N#Cc1ccc(C(=O)N2CCCO2)nc1 154941939 ZBPFEOACLMJZBP-UHFFFAOYSA-N 203.201 0.731 30 40 BCEB C#CCn1nnc2cc(C(=O)OC)ccc21 218254168 IHPBMVLVTUJFPM-UHFFFAOYSA-N 215.212 0.851 30 40 BCEB C=CCn1nc2c(-n3ccnc3)nccn2c1=O 1888897220 UBNNQVILMGCHRQ-UHFFFAOYSA-N 242.242 0.263 30 40 BCEB COC[C@H]1CN(c2nccnc2C#N)CCO1 78342902 FAFGUPCGAIQLDY-SECBINFHSA-N 234.259 0.200 30 40 BCEB N=C(N)N/N=C/CC(=O)c1ccccc1 408722954 JKCRPSUPEJPTLX-NTUHNPAUSA-N 204.233 0.728 30 40 BCEB Cc1n[nH]c(=S)n(/N=C/c2ccncc2)c1=O 6685095 BPIALWGAZHKQJG-WUXMJOGZSA-N 247.283 0.887 30 40 BCEB OCC#CCSc1nnnn1-c1ccccc1 8715422 IYKSJSFVXIHTPK-UHFFFAOYSA-N 246.295 0.750 30 40 BCEB N#Cc1ccc([C@H]2NC(=O)NC2=O)cc1 60392911 GHNRMCDLJSFZLW-MRVPVSSYSA-N 201.185 0.439 30 40 BCEB CCOC(=O)[C@]1(C#N)C[C@H]1CS(C)(=O)=O 96525560 KJZDAKMIYMVFMI-CBAPKCEASA-N 231.273 0.124 30 40 BCEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(C(C)=O)cc1 102099363 UUFISFFNUSKLKV-NSHDSACASA-N 244.250 0.958 30 40 BCEB C#CCn1ccn(C2CCCC2)c(=O)c1=O 1888888202 UHYOCFPITXABET-UHFFFAOYSA-N 218.256 0.758 30 40 BCEB C#CCNS(=O)(=O)Cc1ccc(C#N)cc1 9909861 MDXVLMYZVKQYKH-UHFFFAOYSA-N 234.280 0.611 30 40 BCEB Cc1cc(C)n(C(=O)C[n+]2cccc(N)c2)n1 20096213 ZXRCHJFDFSEAPC-UHFFFAOYSA-N 231.279 0.710 30 40 BCEB C#CCNC(=O)[C@H]1CCCN(C(=O)C(C)C)C1 43076205 UDUJGOXZEFYIKE-NSHDSACASA-N 236.315 0.630 30 40 BCEB C=C(C)CN1CCCN(CC(=O)N(C)C)CC1 69452652 AKNJXQFQEMQTMZ-UHFFFAOYSA-N 239.363 0.658 30 40 BCEB CN1N=C(N)/C(=N\Nc2ccc(F)cc2)C1=N 2082672 XDZWZSPCXQGVPA-GBVPVGIZSA-N 234.238 0.788 30 40 BCEB CCOC(=O)C(C(=O)OCC)[n+]1ccccc1 5324933 QJNLGWWNCFWCFT-UHFFFAOYSA-N 238.263 0.641 30 40 BCEB CCOc1cccnc1/C=N/NC(N)=S 5598924 HVSPGPWUVBAKPF-WUXMJOGZSA-N 224.289 0.647 30 40 BCEB NC(=S)N/N=C/C=C/c1ccncc1 38817808 MNBLIJAZDTYTJI-LYTCUFGASA-N 206.274 0.914 30 40 BCEB C#C[C@H](C)OC(=O)c1ccc2nncn2c1 98015907 MHCBHLQXYRYDKS-QMMMGPOBSA-N 215.212 0.908 30 40 BCEB O/N=C1/[C@H]2[C@H]3C[C@H]4[C@@H]5[C@H]3[C@@H]1[C@@H]5C1(OCCO1)[C@@H]24 100500326 CZSGOACVQQOBTK-DAXDPYLPSA-N 233.267 0.947 30 40 BCEB C=CCN1CC[C@H](N(C)Cc2cn(C)nn2)C1=O 531948695 CEQZCPUGBZRRQV-NSHDSACASA-N 249.318 0.034 30 40 BCEB C=CCOCc1nn(C)cc1C(=O)OC 575441353 FOFLJNGNPVFPJW-UHFFFAOYSA-N 210.233 0.909 30 40 BCEB COc1ccc(C(=O)/C=C2/NCCNC2=O)cc1 261268 UDQYKAJATPOXHR-DHZHZOJOSA-N 246.266 0.481 30 40 BCEB Cc1n[nH]c(=O)n1/N=C/c1ccccc1 1645406 JIBFXUZSLIJYJY-YRNVUSSQSA-N 202.217 0.762 30 40 BCEB Nc1scn[n+]1CC(=O)c1ccccc1 3122070 NHDRLAIMQGSOMD-UHFFFAOYSA-O 220.277 0.896 30 40 BCEB CCn1cc(C#Cc2cn(C)nc2C(=O)O)cn1 96525703 IAFWKUDBXJSMIM-UHFFFAOYSA-N 244.254 0.735 30 40 BCEB COc1ccccc1N1C(=O)[C@@H](OC)[C@H]1C=O 218280583 RJCUFNZQIDAMIY-KOLCDFICSA-N 235.239 0.624 30 40 BCEB NC(=S)NN=C1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 4529827 AQWJZFGBGIWZLJ-ZGNHZNFISA-N 239.344 0.747 30 40 BCEB C#CCNC(=O)[C@@H]1Cc2ccccc2O1 12976297 VKFXJCSCVUEBNK-NSHDSACASA-N 201.225 0.740 30 40 BCEB CO[C@H]1C[C@@H](NC(C)=O)C=C(/C=N/O)O1 104203279 BZTZRYWBDCDJAP-RMFSTQNHSA-N 214.221 0.228 30 40 BCEB