smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCn1cc(F)c(=O)n(CC=C)c1=O 76964 HUHNGVYFDANKTL-UHFFFAOYSA-N 210.208 0.521 30 50 BCEA CCOC(=O)C(C[C@@H]1CO1)C(=O)OCC 36460052 IMGIKLNDIRQJEG-SSDOTTSWSA-N 216.233 0.518 30 50 BCEA Cn1ncc(B2OC(C)(C)C(C)(C)O2)n1 307675348 FQPOORRQYDHPSV-UHFFFAOYSA-N 209.058 0.114 30 50 BCEA N#Cc1cnc(N2CCOCC3(CC3)C2)cn1 329501391 KLWKYONCXMLHJZ-UHFFFAOYSA-N 230.271 0.965 30 50 BCEA C[C@@]1(C(=O)N=c2cc[nH]cc2C#N)CCCO1 408441159 CUTLNXFXQYLOPX-LBPRGKRZSA-N 231.255 0.883 30 50 BCEA C=CCOc1ccccc1CNn1nnnc1N 2861052 WGUBYIANRTZAKT-UHFFFAOYSA-N 246.274 0.564 30 50 BCEA NC(=S)N/N=C1/[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@H]([C@H]2[C@H]35)[C@H]14 257346463 IBIPIUQQTDLIHO-UWMXPUEZSA-N 233.340 0.953 30 50 BCEA CNC(=NC[C@H]1CCCN1CC(C)C)NC 130555931 WSNRFLWLGJGOSA-LLVKDONJSA-N 226.368 0.902 30 50 BCEA Cc1cc(CN=C2N[C@H]3CCC[C@@H]3N2)n[nH]1 1776004176 OFUVLADXYPCAJK-UWVGGRQHSA-N 219.292 0.688 30 50 BCEA C[C@H](Cn1cc(Cl)cn1)/C(N)=N/O 12395535 JTBHKCIWAWOIAM-RXMQYKEDSA-N 202.645 0.919 30 50 BCEA C=CC(=O)NCC1CCN(CC#N)CC1 408525962 ZPYHIEWCKMKSNG-UHFFFAOYSA-N 207.277 0.524 30 50 BCEA C#CCN(C)C/C=C/C(=O)N1C[C@@H]2CC[C@H](C1)O2 1875387769 WMWITLMOLADMEB-GHEOONOUSA-N 248.326 0.497 30 50 BCEA C=CC[C@H](CO)Nc1ccc(C(=O)O)nn1 321219302 KCEYIVBIELYVTA-SSDOTTSWSA-N 223.232 0.524 30 50 BCEA CCCCCCCC(=O)N1CC(=O)NC(=O)C1 1898530 JQHWXXNAQBWUDZ-UHFFFAOYSA-N 240.303 0.832 30 50 BCEA N#Cc1cnn(-c2ncccc2[N+](=O)[O-])c1N 4052549 JCLDEXWYABULMD-UHFFFAOYSA-N 230.187 0.629 30 50 BCEA in-vitro Cc1ccc(NN=C(C(N)=O)C(N)=S)cc1 254881084 CAXLCTJUHDSWCA-UHFFFAOYSA-N 236.300 0.534 30 50 BCEA CC#CCN1CCC[C@@H](n2cnc(C(N)=O)n2)C1 299739391 NVKOAUMECDAGON-SNVBAGLBSA-N 247.302 0.037 30 50 BCEA Cc1n[nH]c(N/N=C/c2ccc(O)cc2)nc1=O 8871652 NZVGVOONMDMISD-WUXMJOGZSA-N 245.242 0.625 30 50 BCEA OC12CC3C[C@@H](C1)C(=NNc1nnn[nH]1)[C@@H](C3)C2 100483864 RDIIXNZHNNAMKM-XTOKUROSSA-N 248.290 0.539 30 50 BCEA C=C(C)COCCNC(=O)NC[C@@H](C)O 192529199 AOOQTCXPHRAJOH-SECBINFHSA-N 216.281 0.259 30 50 BCEA CC#CC(=O)N[C@H]1CCO[C@@H](c2cnn(C)c2)C1 1346478289 ROAZWXRSPVYXOB-NWDGAFQWSA-N 247.298 0.780 30 50 BCEA N#Cc1cnc(N2CCOCCN2)c(Cl)c1 295633703 COENVLDSCCHYON-UHFFFAOYSA-N 238.678 0.948 30 50 BCEA Nc1nccnc1/C(O)=N/CCN1CC=CCC1 329124950 XTSSSBCBKVFAPV-UHFFFAOYSA-N 247.302 0.625 30 50 BCEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](O)C2 820505825 PDLNCMAKXIJHFE-VIFPVBQESA-N 249.314 0.621 30 50 BCEA CO/C(O)=N/S(=O)(=O)c1ccccc1 39692 QHSZICITQBPJNK-UHFFFAOYSA-N 215.230 0.936 30 50 BCEA C=CCn1nnc(NC(=O)C(C)(C)C)n1 10010757 ODZDMXVZBJKOHO-UHFFFAOYSA-N 209.253 0.844 30 50 BCEA N#Cc1c[nH]c(C(=O)NCCc2ncc[nH]2)c1 175616323 XCCUEQPKDWDMAD-UHFFFAOYSA-N 229.243 0.582 30 50 BCEA O=C(COc1ccccc1)ON1C(=O)CCC1=O 162595 SMBVSRKAVRAVKU-UHFFFAOYSA-N 249.222 0.673 30 50 BCEA in-vitro C#C[C@]1(C)CN1N1C(=O)c2ccccc2C1=O 12384496 UPTSCHDSTYUFCK-KWCCSABGSA-N 226.235 0.905 30 50 BCEA C=CCCS(=O)(=O)N[C@H]1CCC[C@@H]1CN 124513147 WWPGQUOTSZQXAL-ZJUUUORDSA-N 232.349 0.609 30 50 BCEA COc1cc(C(=O)NC(C)(C)C#N)on1 225578568 RJZSUUUGHZFKFG-UHFFFAOYSA-N 209.205 0.715 30 50 BCEA C=C1CCN(C(=O)CS(=O)(=O)CCC)CC1 264466129 HTXYHWRBENELEJ-UHFFFAOYSA-N 245.344 0.990 30 50 BCEA COc1ccc2c(c1)n(O)c(C#N)c(N)[n+]2=O 334156986 RWEJUSDRILXWBJ-UHFFFAOYSA-N 233.207 0.256 30 50 BCEA Cc1nnc2n1CCN(c1cccnc1C#N)C2 589572096 DRTXAOPIUUYIGD-UHFFFAOYSA-N 240.270 0.873 30 50 BCEA C#CCN1C(=O)[C@@](O)(CC(C)=O)c2ccccc21 257287 MMKODXVOIQGVNE-CQSZACIVSA-N 243.262 0.833 30 50 BCEA C=CCC1(CC=C)C(=O)NC(=O)NC1=O 5193039 FDQGNLOWMMVRQL-UHFFFAOYSA-N 208.217 0.491 30 50 BCEA biogenic,in-man N#Cc1cc2[nH]c(=O)c(O)nc2cc1[N+](=O)[O-] 8662575 RPXVIAFEQBNEAX-UHFFFAOYSA-N 232.155 0.409 30 50 BCEA in-vitro C=CCN1C(=O)NC(=O)/C(=C\c2ccc[nH]2)C1=O 440915 CZRDKHWFWXVMEW-VQHVLOKHSA-N 245.238 0.663 30 50 BCEA CC(C)N1[C@@H](C)C[C@H](O)N1C(=O)CC#N 5017977 UFOXQZIOFDLSIE-WPRPVWTQSA-N 211.265 0.465 30 50 BCEA OCCOc1ccccc1OC[C@H]1CO1 39395716 BMDPMBINAQXYHU-SECBINFHSA-N 210.229 0.835 30 50 BCEA O=C(C=NO)Nc1ccc2c(c1)OCCO2 254438420 RYGNABOONRGSDG-UHFFFAOYSA-N 222.200 0.856 30 50 BCEA O=C1C(=O)N(O)[C@@H]2CCCCC[C@H]2N1O 16671254 BACKLXJBKJODFM-RNFRBKRXSA-N 214.221 0.137 30 50 BCEA CC[C@@]1(O)CCN(c2ncccc2C#N)C[C@H]1O 72463377 XBRGDGRJAMTFEI-DGCLKSJQSA-N 247.298 0.665 30 50 BCEA CC/N=C(\NCC)S[C@@H]1CC(=O)N(C)C1=O 100367560 WYVLFFWCDPLASD-SSDOTTSWSA-N 243.332 0.462 30 50 BCEA CN1CCO[C@H](/C(O)=N/C2(C)CCOCC2)C1 328658264 QSQVXKNNGQDCBI-JTQLQIEISA-N 242.319 0.843 30 50 BCEA N#CCNC(=O)[C@@H]1CCCCN1c1ncccn1 1775988395 RYBHJHNTXHMVAV-JTQLQIEISA-N 245.286 0.475 30 50 BCEA CC1(C)NC(=O)N(/N=C/c2cccnn2)C1=O 2325777315 VJWNYVQICNCRLF-WUXMJOGZSA-N 233.231 0.141 30 50 BCEA COc1ccc(OC)c(/C=N/NC(N)=S)c1 131140 AWTWGJLDKNTGFB-WUXMJOGZSA-N 239.300 0.871 30 50 BCEA C=C[C@@H](C)[C@H](OCOCCOC)[C@@H]1O[C@H]1C=O 71786707 DGFQIKTZFLLPID-NOOOWODRSA-N 244.287 0.781 30 50 BCEA C=CCON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100697659 WQQGUJNCHYVEPU-XKNYDFJKSA-N 219.240 0.911 30 50 BCEA ON=C1[C@H]2C3C4C5C3[C@@H]1C1C2[C@@H]4C(=NO)[C@H]51 104299161 NZBBUJHQIUUKAQ-MTBDQVSUSA-N 216.240 0.890 30 50 BCEA C=C[C@H](O)C(=O)Nc1ccc2c(c1)OCCO2 646561029 MXEAWVHRGBEBRC-VIFPVBQESA-N 235.239 0.943 30 50 BCEA C[C@H]1CN(C=C2C=CC=CC2=O)NC1=O 1857525209 SXPYMESPAVHOEL-QMMMGPOBSA-N 204.229 0.548 30 50 BCEA C=CCNC(=O)C(=O)NCc1ccc(C)cc1 2966828 VTMIPBWOSLJYNP-UHFFFAOYSA-N 232.283 0.913 30 50 BCEA CN1CCOB(c2ccc(C=O)cc2)OCC1 196773054 IUHBAAPYEGHGPT-UHFFFAOYSA-N 233.076 0.173 30 50 BCEA CC(=O)/C(=N\O)C(=O)N1CCCCCC1 5377924 WJHZMSXDQNZVEQ-PKNBQFBNSA-N 212.249 0.808 30 50 BCEA CC#CC(=O)N[C@@H]1CCOC[C@H]1OCC 801192221 IFTYLYPTYJZEIU-NXEZZACHSA-N 211.261 0.320 30 50 BCEA C#CCN(C)C/C=C/C(=O)N[C@@H]1CCCOC1 1875387742 VQHIFLQTTNLBDC-RPTYSRGTSA-N 236.315 0.403 30 50 BCEA CN(C)c1ccc(/C=N/NS(C)(=O)=O)cc1 433438 WBEPGHSTGYBJOQ-DHZHZOJOSA-N 241.316 0.636 30 50 BCEA C=CCn1cc(CNCCNC(C)=O)c(C)n1 55327304 HYILWKBDQFYPAL-UHFFFAOYSA-N 236.319 0.603 30 50 BCEA C=CCCO[C@@H](C)C(=O)N[C@H]1CCCNC1 120405123 PRNQHYSIVKAJHZ-QWRGUYRKSA-N 226.320 0.836 30 50 BCEA CCCS(CCC)=C(C(N)=O)[N+](=O)[O-] 16513816 YZYLLVVLLISAHJ-UHFFFAOYSA-N 220.294 0.967 30 50 BCEA C=CCCO[C@@H](C)C(=O)N[C@@H]1CCCNC1 120404844 PRNQHYSIVKAJHZ-WDEREUQCSA-N 226.320 0.836 30 50 BCEA Cc1ccc(S(=O)(=O)OCC(=O)O)cc1 1747045 NSORSORRXHLKQV-UHFFFAOYSA-N 230.241 0.785 30 50 BCEA in-vitro CN(C)C(=S)N[C@H]1CC[S@@+](=O)(O)C1 409415381 DQGCJVJCBHBFJV-LURJTMIESA-P 223.343 0.167 30 50 BCEA Cn1c(NC2CC=CC2)c(C#N)c(=O)n(C)c1=O 170664043 BOJAILOMLHRKIK-UHFFFAOYSA-N 246.270 0.086 30 50 BCEA NC(=S)N/N=C1/[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@@H]([C@H]14)[C@@H]2[C@@H]35 257346462 IBIPIUQQTDLIHO-QOXQWJTKSA-N 233.340 0.953 30 50 BCEA N#CCCOCCOCCOCCC#N 5178825 XEICSQLBXZSODE-UHFFFAOYSA-N 212.249 0.864 30 50 BCEA C=CCc1c(C)nc(SCC(N)=O)[nH]c1=O 18101784 SKABYHLJVHCVJT-UHFFFAOYSA-N 239.300 0.384 30 50 BCEA O=C1C=C(S(=O)(=O)O)C(=O)c2ccccc21 1553995 IAGVANYWTGRDOU-UHFFFAOYSA-N 238.220 0.837 30 50 BCEA NC(=S)N/N=C1\C(=O)Nc2ccccc21 16155529 SLEMRAMJSGBARH-UHFFFAOYSA-N 220.257 0.176 30 50 BCEA in-vivo COCCNCCNC(=O)c1ccc(C#N)cc1 156230862 WYNQORFICGHOAI-UHFFFAOYSA-N 247.298 0.524 30 50 BCEA CC#CC(=O)NCC1(SC)CCN(C)CC1 793359747 XQOSWFIHONDBII-UHFFFAOYSA-N 240.372 0.953 30 50 BCEA COCc1cc(C)nc(NCCO)c1C#N 13602201 BLRVNAFDYSSPAX-UHFFFAOYSA-N 221.260 0.812 30 50 BCEA C=CCN(C[C@H](C=C)OC(C)=O)S(C)(=O)=O 43199279 DYCQSDOKWHVLRP-JTQLQIEISA-N 247.316 0.552 30 50 BCEA C=CC[C@@H](CO)Nc1ccc(C(=O)O)nn1 321219303 KCEYIVBIELYVTA-ZETCQYMHSA-N 223.232 0.524 30 50 BCEA C=CCCC(=O)N1CCOC[C@H]1c1ncon1 330568378 LVJXSFLNJZTYSC-VIFPVBQESA-N 237.259 0.936 30 50 BCEA C=CCNC(=O)C(=O)N[C@@H]1CCCC[C@H]1C 2852555 MBVSRNNUXFGFJE-NXEZZACHSA-N 224.304 0.984 30 50 BCEA Cc1cnc(CNC(=O)c2cc(C#N)c[nH]2)cn1 1857691956 HZBXNYACZURAPS-UHFFFAOYSA-N 241.254 0.915 30 50 BCEA C/C(O)=N/S(=O)(=O)c1ccc(N)cc1 5179119 SKIVFJLNDNKQPD-UHFFFAOYSA-N 214.246 0.934 30 50 BCEA biogenic,fda C#C[C@@]1(C=O)COCCN1C(=O)OC(C)(C)C 1875389817 MIJAJOKTCCTSRL-GFCCVEGCSA-N 239.271 0.825 30 50 BCEA CC1(C)COB(c2cnccc2C#N)OC1 169748208 LQJDIJNZYFYRPX-UHFFFAOYSA-N 216.049 0.721 30 50 BCEA in-vitro C/N=C(/NC)NC[C@H]1CCCN(C(C)=O)C1 849024565 MUSSDWDYYYKESD-SNVBAGLBSA-N 226.324 0.040 30 50 BCEA CO/N=C(\C(=O)O)c1csc(N)n1 2167008 NLARCUDOUOQRPB-WTKPLQERSA-N 201.207 0.160 30 50 BCEA in-vitro O=c1c2cnc3ncnn3c2ccn1CCS 12324087 JJWWNEUSXXHGSE-UHFFFAOYSA-N 247.283 0.369 30 50 BCEA CC#CC(=O)N[C@@H]1CCN(c2ccn(C)n2)C1 1875363133 RWRDRXUZKKWQQG-SNVBAGLBSA-N 232.287 0.138 30 50 BCEA O=C1CSC(N/N=C/c2ccc(O)cc2)=N1 16662214 ZVMCAELHFXHTMC-VZUCSPMQSA-N 235.268 0.945 30 50 BCEA CCCN1C[C@@H](Nc2nccnc2C#N)CC1=O 32500546 FHKPXKNWYOUZBN-VIFPVBQESA-N 245.286 0.771 30 50 BCEA C#CCN(C)[C@H](C)c1nc(COC)no1 170611965 LXESQRUZBWNKAH-MRVPVSSYSA-N 209.249 0.842 30 50 BCEA COCCN/C(N)=N/C[C@H]1Cc2ccccc21 195529742 FILSBYOZEYXKNO-LLVKDONJSA-N 233.315 0.877 30 50 BCEA CC(C)(C)OC(=O)NC1CC(C(=O)NO)C1 261508178 QFZBOLMGOABJOF-UHFFFAOYSA-N 230.264 0.795 30 50 BCEA CC#CC(=O)NCc1ccc2cncn2c1 1451100386 FTCHNEOFDUDAKC-UHFFFAOYSA-N 213.240 0.974 30 50 BCEA C=CCN(C)C(=O)C1(c2nn[nH]n2)CC(C)C1 2325806868 LVZZDNLJFGRPRG-UHFFFAOYSA-N 235.291 0.512 30 50 BCEA CC#CC(=O)N[C@@H](C)C1(S(C)(=O)=O)CC1 804542661 ZWUCKIYLHGSHFX-QMMMGPOBSA-N 229.301 0.092 30 50 BCEA CC(C)(C#N)CNC(=O)c1cccc(=O)[nH]1 232516612 AKSBHBQUEIYRHF-UHFFFAOYSA-N 219.244 0.654 30 50 BCEA Cc1cc(NCc2n[nH]c(=O)[nH]2)cc(C#N)n1 308274061 BNWCPXXHJMRJBZ-UHFFFAOYSA-N 230.231 0.285 30 50 BCEA CS(=O)(=O)N/N=C/c1ccccc1O 280853 AQOAHEKGBGYIRF-RMKNXTFCSA-N 214.246 0.275 30 50 BCEA COS(=O)(=O)c1ccc([N+](=O)[O-])cc1 2034072 RMNJNEUWTBBZPT-UHFFFAOYSA-N 217.202 0.930 30 50 BCEA N#C[C@@]12C(=O)N=C(N)[C@@]1(C#N)[C@H]1C=C[C@H]2C1 245254629 BIRPYSRSUMTTBO-JRPBRRGXSA-N 212.212 0.110 30 50 BCEA C=C(C)CNC(=O)N1CC(=O)N(CCOC)C1 282599776 BEIAVESHLLXKSU-UHFFFAOYSA-N 241.291 0.020 30 50 BCEA C[C@H]1CC[C@H](NC(=O)NCC#CCO)CC1 717432008 SKAZZHTUBOAKIV-XYPYZODXSA-N 224.304 0.860 30 50 BCEA Cc1ccnc(N2C[C@@H](C)[C@H](C(N)=O)C2)c1C#N 408035192 JLCAEPHVCQLMGA-MWLCHTKSSA-N 244.298 0.819 30 50 BCEA COc1ccc(/C=N/Nc2nnn[nH]2)cc1OC 3897267 MUKQQHDEPPQVCB-IZZDOVSWSA-N 248.246 0.663 30 50 BCEA C#C[C@](C)(CC)OC[C@H](O)CN1CCOCC1 12421385 BHSVFIYPSNGSDF-CHWSQXEVSA-N 241.331 0.498 30 50 BCEA C/N=C(\N)NCCC(=O)N1CCCCCC1 195522780 HMSCNABHJAZEIK-UHFFFAOYSA-N 226.324 0.313 30 50 BCEA C#C[C@H](CO)NC(=O)Nc1cccc(C)n1 585119934 APMQSHXPPWFLMP-SECBINFHSA-N 219.244 0.506 30 50 BCEA CCOC(=O)[C@@H]1N=N[C@H](C#N)[C@H]1C(=O)OCC 670421295 JYCOZIMUPQZAJD-BWZBUEFSSA-N 239.231 0.455 30 50 BCEA CC(C)(C)OC(=O)N1CCN(C=NN)CC1 1772769398 QAIYRZHXDVWOIW-UHFFFAOYSA-N 228.296 0.441 30 50 BCEA Cc1ccc(/C=N/Nc2nncn2N)cc1 4482015 CPKBSUOSXJJXRR-WUXMJOGZSA-N 216.248 0.746 30 50 BCEA N#CCNC(=O)c1ccnc(-n2ccnc2)c1 126707337 MIAKXJCJMLVXEA-UHFFFAOYSA-N 227.227 0.521 30 50 BCEA C[C@@]1(CNC(=O)[C@H]2CO2)OCCc2ccccc21 1875372717 LIWGDFSIQOWGHF-OCCSQVGLSA-N 247.294 0.990 30 50 BCEA O=c1cn[nH]c(N/N=C/c2ccccc2O)n1 3945045 JLNGJBLIIKJAGO-VZUCSPMQSA-N 231.215 0.317 30 50 BCEA C#CCNS(=O)(=O)c1ccc(F)cc1 8225212 PJMHGJVWZFNTGH-UHFFFAOYSA-N 213.233 0.737 30 50 BCEA N#CCC[C@@H](C#N)Cn1nnc(C2CC2)n1 193417736 AJIWXNRABZPIRX-QMMMGPOBSA-N 216.248 0.994 30 50 BCEA C1CCC(CN=C2N[C@@H]3COC[C@@H]3N2)C1 1776004445 RVVJQGMEGDXJIX-AOOOYVTPSA-N 209.293 0.493 30 50 BCEA C=CCOC[C@@H](O)CN1CCN(CC)CC1 20707219 WMUURRTYIIIZHC-LBPRGKRZSA-N 228.336 0.187 30 50 BCEA CC#CC(=O)N[C@@H](C)C(=O)N1CCCCC1 1775952963 ULXVGTQWGHVRIE-JTQLQIEISA-N 222.288 0.527 30 50 BCEA Cc1cc(O)n(CCCN(C)C)c(=O)c1C#N 20649616 JNWKGIYXOBPFOY-UHFFFAOYSA-N 235.287 0.686 30 50 BCEA Cc1noc2ncnc(NCC#CCO)c12 225813985 AMUWXSHCUXAWFZ-UHFFFAOYSA-N 218.216 0.334 30 50 BCEA C#CC1CN(C(=O)c2cnc3n2CCOC3)C1 1616043616 LQCWBXVFLFZXIB-UHFFFAOYSA-N 231.255 0.119 30 50 BCEA C=C1CC(CN=C2NC[C@H]3C[C@@H](O)CN23)C1 1875280694 WXDATUXQGXLWEN-GHMZBOCLSA-N 221.304 0.347 30 50 BCEA Cc1cccc2c1N(C)C(=O)/C2=N\NC(N)=S 5730763 ODHQHKRWOPKYMA-JYRVWZFOSA-N 248.311 0.509 30 50 BCEA CC#CCN1CCOC[C@H]1[C@H]1CCCO1 367587529 SKOMDUNEKFISOU-NWDGAFQWSA-N 209.289 0.890 30 50 BCEA C#CCCNC(=O)C[C@@H]1CCCN(C(=O)C=C)C1 1875389623 VOZWQCJIVACIOW-LBPRGKRZSA-N 248.326 0.941 30 50 BCEA C=CCN1CC(=O)N(CCCn2ccnc2)C1=O 170613687 DSHGNJNFZPRTMH-UHFFFAOYSA-N 248.286 0.723 30 50 BCEA NC(N)=Nc1ccc(CCN2CCOCC2)cc1 137791008 DMRXZKJJQLCLFX-UHFFFAOYSA-N 248.330 0.466 30 50 BCEA CC#CC(=O)N1CCO[C@@H]([C@H]2CCCO2)C1 801166411 KVLJRXLVRCFCFE-GHMZBOCLSA-N 223.272 0.416 30 50 BCEA O=C(/C=C/c1cccc(C(=O)NO)c1)NO 3871912 OYKBQNOPCSXWBL-SNAWJCMRSA-N 222.200 0.324 30 50 BCEA in-vitro C=CCN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 20569471 YYLHTXIIFQWLTB-WDEREUQCSA-N 208.305 0.973 30 50 BCEA CCOC(=O)/C(C(N)=O)=C1/CCCCC1=O 222273710 OWJJUYORUKWODQ-CLFYSBASSA-N 225.244 0.475 30 50 BCEA N#Cc1c(N2CCC[C@H](CCO)C2)cc[nH]c1=N 1875286014 AGFQAAMJVCQNMZ-SNVBAGLBSA-N 246.314 0.965 30 50 BCEA N#CC(C#N)=NNc1ccccc1C(N)=O 272513 GOKYLBIPIKEWHH-UHFFFAOYSA-N 213.200 0.601 30 50 BCEA N#Cc1ccnc(NCC#CCO)c1[N+](=O)[O-] 225814007 MZTNBNGTGJLMIC-UHFFFAOYSA-N 232.199 0.269 30 50 BCEA CCOC(=O)c1cnc2c(C#N)c(C)nn2c1N 620294 RBHHXWLZGXOQIU-UHFFFAOYSA-N 245.242 0.668 30 50 BCEA C=C(Cl)CO[C@H]1CCS(=O)(=O)C1 4582874 MNJVPFWKHVIVDU-ZETCQYMHSA-N 210.682 0.943 30 50 BCEA N/C(=N\C(=O)c1ccccc1)N1CCOCC1 13153654 RLSWHNDIGCWNCD-UHFFFAOYSA-N 233.271 0.474 30 50 BCEA CC1(CCC(=O)ON2C(=O)CCC2=O)N=N1 219940933 SYYLQNPWAPHRFV-UHFFFAOYSA-N 225.204 0.556 30 50 BCEA C#C[C@@H](NC(=O)NCCc1ccnn1C)C(C)C 252482169 CZXUWTOLSVTBTD-GFCCVEGCSA-N 248.330 0.920 30 50 BCEA C=C[C@](C)(CC)C(=O)N1CC(CC(N)=O)C1 280450636 HXMRQFVQTKEXHR-GFCCVEGCSA-N 224.304 0.923 30 50 BCEA C#C[C@H](COC)NC(=O)[C@@H]1CCc2cncn2C1 585089941 HJBYGIVBYDYDFL-GHMZBOCLSA-N 247.298 0.210 30 50 BCEA CC#CC(=O)N[C@@H]1C[C@@H](OCC)[C@@]12CCCO2 801191338 AMDHLFJFVRDMAN-NQBHXWOUSA-N 237.299 0.853 30 50 BCEA CN1CC2(C1)CN(c1ccncc1C#N)C2 1775994234 ZCMSCBOAJLCLHV-UHFFFAOYSA-N 214.272 0.705 30 50 BCEA CCOC(=O)C(=NO)c1csc(N)n1 253475967 BTEPYCPXBCCSDL-UHFFFAOYSA-N 215.234 0.467 30 50 BCEA C[C@](O)(/C(O)=N/[C@@H]1[C@H]2COC[C@H]21)C1CC1 329213162 IZDIYDRYBFXIMB-UYAYMFIHSA-N 211.261 0.749 30 50 BCEA CCc1cc(CN=c2cc[nH]c(C#N)n2)on1 567249492 HVFZRTVJJNTOFB-UHFFFAOYSA-N 229.243 0.933 30 50 BCEA CC#CC(=O)N[C@H](C)C1(S(C)(=O)=O)CC1 804542659 ZWUCKIYLHGSHFX-MRVPVSSYSA-N 229.301 0.092 30 50 BCEA CC/C(C)=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1 5482077 DFIQZUIFUUDGGC-VUSGQZFOSA-N 243.288 0.835 30 50 BCEA O=Cc1cccc(C(=O)ON2C(=O)CCC2=O)c1 219040657 LFPMOOZJFWAQTO-UHFFFAOYSA-N 247.206 0.720 30 50 BCEA N#CCC(=O)NS(=O)(=O)c1ccccc1 241289 DRUAFAJGNZBDQX-UHFFFAOYSA-N 224.241 0.405 30 50 BCEA CCOC(=O)/C(C(N)=O)=C1\CCCCC1=O 169794955 OWJJUYORUKWODQ-VQHVLOKHSA-N 225.244 0.475 30 50 BCEA CC#CC(=O)NCCc1nncn1C1CC1 1875363059 BRTHGPTXKGBFSM-UHFFFAOYSA-N 218.260 0.295 30 50 BCEA C[C@@](O)(CNc1cccc(F)c1C#N)C(=O)O 228637637 UMGMGGDLYBCEQR-LLVKDONJSA-N 238.218 0.945 30 50 BCEA C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC 257357591 OZTVAFJNNWFWLW-ZKKRXERASA-N 232.276 0.325 30 50 BCEA CC#CC(=O)N[C@H](C)[C@H](C)n1cncn1 1875363159 WJGCLSCRFBIWCW-BDAKNGLRSA-N 206.249 0.367 30 50 BCEA N#Cc1ncn(CC(=O)C2CCCC2)n1 132973748 OXJFJEFBROURBG-UHFFFAOYSA-N 204.233 0.909 30 50 BCEA C#CCCCC(=O)NCCOC(=O)C1CC1 253419037 OUKGQNCKCCONFV-UHFFFAOYSA-N 223.272 0.859 30 50 BCEA C1[C@H]2[C@@H]3O[C@@H]3[C@H]1[C@@]13O[C@]21[C@H]1C[C@H]3[C@H]2O[C@H]12 257359192 YXKLDQKIAJPXQL-QJHLDJEDSA-N 204.225 0.328 30 50 BCEA C[C@@]1(C(N)=O)CCN(C(=O)c2ccc(C#N)[nH]2)C1 408325535 BLRLILJCIVSDRC-GFCCVEGCSA-N 246.270 0.224 30 50 BCEA Cc1cnc2c(C(=O)NCC#N)cnn2c1 1632150507 KUZUWXMEZKIFKR-UHFFFAOYSA-N 215.216 0.291 30 50 BCEA C[C@H]1NN(c2ccccc2)C(=O)/C1=N\O 4827768 BAJFULGTOWMTIM-DKDXYKCRSA-N 205.217 0.757 30 50 BCEA C/N=C(/O)NC1CN(C(=O)[C@H]2C[C@@H]2C2CC2)C1 329194409 SWMGQMWAMVDZDO-ZJUUUORDSA-N 237.303 0.377 30 50 BCEA N/C(CCN1C(=O)c2ccccc2C1=O)=N\O 72226289 UDGDNUMCCIOCKP-UHFFFAOYSA-N 233.227 0.419 30 50 BCEA CN(C[C@H]1CCCN1C)c1nc(=N)c(C#N)c[nH]1 584895051 SMAANIHKUVHSBC-SNVBAGLBSA-N 246.318 0.291 30 50 BCEA N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C12CCCCC2 1678369 YDDZHTSOBDNNMZ-RKDXNWHRSA-N 231.255 0.873 30 50 BCEA in-vitro O=C1CSC(N/N=C/c2ccccc2O)=N1 18127231 QYXYANADFPLRFX-VZUCSPMQSA-N 235.268 0.945 30 50 BCEA COc1ccc(S(C)(=O)=O)c(C#N)c1 575629760 KXFZZKCKFBRBLZ-UHFFFAOYSA-N 211.242 0.970 30 50 BCEA CO[C@@H]1CN(c2ccc(F)cc2C#N)C[C@H]1O 395977049 SYLOYBSQINVWAR-VXGBXAGGSA-N 236.246 0.893 30 50 BCEA C#CC(C)(C)OC[C@H](O)CN1CCOCC1 12381147 SSSRYPFFUDYLPL-LLVKDONJSA-N 227.304 0.108 30 50 BCEA C=CCOCCOCCOCCOC 2571901 QOQTULDKYFWBLQ-UHFFFAOYSA-N 204.266 0.869 30 50 BCEA C=C(C)C(=O)OCCOP(=O)(O)O 2582051 SEILKFZTLVMHRR-UHFFFAOYSA-N 210.122 0.215 30 50 BCEA C=CCN(CC=C)C(=O)CSCCN 37035911 GAGAUZKIZXKQOT-UHFFFAOYSA-N 214.334 0.879 30 50 BCEA CCN1CCN(/C(=N\C#N)SC)CC1 100782494 CSBHTLRYDNJPQO-PKNBQFBNSA-N 212.322 0.824 30 50 BCEA CC#CC(=O)NCc1c(OC)nsc1OC 1875368804 ABERJYXLJFTXBP-UHFFFAOYSA-N 240.284 0.800 30 50 BCEA CCOC(=O)N[C@H](C#N)C(OC)(OC)OC 44122893 WYRAYHWUTVAIPN-SSDOTTSWSA-N 232.236 0.218 30 50 BCEA O=C1/C(=N\O)CCn2c(=O)[nH]c3cccc1c32 96135671 YRFMUFXBAIBWKI-JYRVWZFOSA-N 231.211 0.746 30 50 BCEA C=CCN(C(=O)C[C@@]1(O)CCOC1)C1CC1 1614821566 NVIRVZKZHGFROZ-LBPRGKRZSA-N 225.288 0.705 30 50 BCEA Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1 169743351 UCNGGGYMLHAMJG-UHFFFAOYSA-N 208.070 0.719 30 50 BCEA CCOc1cc(C=NNC(N)=S)ccc1O 243956981 CFEVJBPVXXAVRL-UHFFFAOYSA-N 239.300 0.958 30 50 BCEA N#Cc1ccc(NCc2n[nH]c(=O)[nH]2)c(F)c1 301750745 AUAZPGKULCTLHI-UHFFFAOYSA-N 233.206 0.721 30 50 BCEA N#Cc1cnc(N2CCCCC2)nc1N 159765 DIMBMIZSLPVIKY-UHFFFAOYSA-N 203.249 0.921 30 50 BCEA NC(=O)Cc1ccc(OC[C@H]2CO2)cc1 281702 SOGKXLVYZZXFTN-JTQLQIEISA-N 207.229 0.492 30 50 BCEA in-vitro C#CCN1CCN(CC(C)C)C(=O)[C@@H]1C 491048847 ZRNDYBUQVVUHGQ-NSHDSACASA-N 208.305 0.808 30 50 BCEA CCCN1CC[C@@H](Nc2ncc(C#N)c(N)n2)C1 822920193 GJSYZQJJCUKZHL-SNVBAGLBSA-N 246.318 0.827 30 50 BCEA C=CCCn1cc(CNC(=O)C#CC)nn1 1875377279 WTHLKNRITBJIEL-UHFFFAOYSA-N 218.260 0.494 30 50 BCEA CCc1ccc2c(c1)/C(=N/NC(N)=S)C(=O)N2 15015509 NHJSGBMZQDSAKL-UHFFFAOYSA-N 248.311 0.738 30 50 BCEA C=CCNC(=O)CN(C)Cc1snnc1C 243900984 AYCZBOBZHDRUQR-UHFFFAOYSA-N 240.332 0.581 30 50 BCEA CC#CC(=O)NCC1(C2(O)CCOCC2)CC1 928675443 ZBUVAILTRDBNID-UHFFFAOYSA-N 237.299 0.448 30 50 BCEA COc1ccc(/C=N/NC(N)=S)cc1O 88401 ARINKVDYBABITQ-VZUCSPMQSA-N 225.273 0.568 30 50 BCEA C=C(NCCC(=O)O)[C@@H]1C(=O)C=C(C)OC1=O 101453031 MSEMMVKDVWKPMH-SNVBAGLBSA-N 239.227 0.210 30 50 BCEA C#CCN[C@]1(C(=O)OC)C[C@H](OCC)C1(C)C 189867683 IABDKCZEJLULOZ-GWCFXTLKSA-N 239.315 0.956 30 50 BCEA CC1(C)OB(c2cccnc2NN)OC1(C)C 170006742 DFIHPRPZDLWIFL-UHFFFAOYSA-N 235.096 0.666 30 50 BCEA NC(=O)C1=C(O)c2ccccc2C(=O)C1=O 1772820291 YMZRQVHNKDYYLG-UHFFFAOYSA-N 217.180 0.206 30 50 BCEA N#Cc1cccnc1N1CCCNCC1 161812 KQOHMUWBQXSUAK-UHFFFAOYSA-N 202.261 0.753 30 50 BCEA in-vitro C=CCN(CC#Cc1ccccc1)C[C@H](O)CO 55168380 NGAMLJOGOKJAIY-HNNXBMFYSA-N 245.322 0.879 30 50 BCEA CC(C)(C)OC(=O)NC1(C=O)COC1 225905551 ZVKZIVBMLICOOK-UHFFFAOYSA-N 201.222 0.479 30 50 BCEA CO/N=C(\N)[C@H](C)NC(=O)OC(C)(C)C 123301506 QNKFWEIEVYKFTK-LURJTMIESA-N 217.269 0.818 30 50 BCEA COC(CNc1ccc(C#N)nc1)OC 230241191 WNXLIHHFYGYBJQ-UHFFFAOYSA-N 207.233 0.984 30 50 BCEA CN(CCC(=O)O)c1ccncc1C#N 399046267 USSFZHDJZQIBKK-UHFFFAOYSA-N 205.217 0.864 30 50 BCEA CC#CC(=O)N[C@@H](c1ncon1)C(C)C 803215781 DITRYKQXQNUPSF-SECBINFHSA-N 207.233 0.906 30 50 BCEA COc1ccc(/C=N/NS(C)(=O)=O)cc1 431775 CCAQPUXOQUWCEX-JXMROGBWSA-N 228.273 0.578 30 50 BCEA NC(=S)N/N=C/c1coc2ccccc2c1=O 8684843 YQOMHBIWKFONOC-WLRTZDKTSA-N 247.279 0.960 30 50 BCEA in-vitro O=C1CSC(N/N=C/c2cccc(O)c2)=N1 13633783 DGHCJBIQTOAXJQ-VZUCSPMQSA-N 235.268 0.945 30 50 BCEA C#CCN1CCN(Cc2noc(C)n2)CC1 114464846 SRZMLGZOLBWQPR-UHFFFAOYSA-N 220.276 0.129 30 50 BCEA CC(C)C[C@H]1C(=O)NCCCN1C(=O)CC#N 294048923 YXWVBGZETMDXEQ-JTQLQIEISA-N 237.303 0.663 30 50 BCEA CN(C)C(=S)N[C@@H]1CC[S@@+](=O)(O)C1 409415382 DQGCJVJCBHBFJV-ZCFIWIBFSA-P 223.343 0.167 30 50 BCEA C#CCN(C(=O)c1cnc2n1CCOC2)C1CC1 583651643 PWHJSOMOSUWGBT-UHFFFAOYSA-N 245.282 0.651 30 50 BCEA C[C@@H](C#N)n1nc(N)nc1Br 685951166 NPLZOESILPWJRL-VKHMYHEASA-N 216.042 0.707 30 50 BCEA Cc1c(C#N)c(N)n(CCN2CCNCC2)c1C 22921451 YZYZIZCMDVHBNB-UHFFFAOYSA-N 247.346 0.464 30 50 BCEA Cn1c(C#N)ccc1C(=O)NCC(F)F 334750069 PXFROABLOAHQBC-UHFFFAOYSA-N 213.187 0.892 30 50 BCEA C=CCN1CC[C@H](N(C)C(=O)C#CC)C1=O 283729474 FIGYMSGWDORZJW-JTQLQIEISA-N 220.272 0.255 30 50 BCEA CS(=O)(=O)O[C@@H]1C[C@@H]2C=C[C@@H]3CC(=O)[C@H]1[C@H]32 247531086 OSQASHAYZUHYMJ-XKLWRSMXSA-N 242.296 0.742 30 50 BCEA N#Cc1cc(C[C@H](N)C(=O)O)cc(F)c1O 258393127 JXBCBHYXMQGRGO-QMMMGPOBSA-N 224.191 0.357 30 50 BCEA CC(C)(C)C(=O)[C@H]1[C@]2(C#N)C(=O)N=C(N)[C@@]12C#N 169680281 CEAUOTALZQQKAH-JPWUCKPDSA-N 244.254 0.149 30 50 BCEA CO[C@@](C)(/C(O)=N/Cc1nnn(C)n1)C1CC1 329635602 UOVIQHLEFWKANI-SNVBAGLBSA-N 239.279 0.482 30 50 BCEA Cc1ncnc(N2C[C@@H](O)[C@H](CC#N)C2)c1F 2325775638 VFDUJSWIWHMUTP-RKDXNWHRSA-N 236.250 0.635 30 50 BCEA Cc1nc(N=C(O)CCn2ccnc2)nn1C 329300985 VOLCDKLOWRVSAG-UHFFFAOYSA-N 234.263 0.998 30 50 BCEA O=[n+]1c(/C=N/O)cn(O)c2ccccc21 363451408 ZDPDBJXDKOVITN-BJMVGYQFSA-O 206.181 0.601 30 50 BCEA C#C[C@@]1(C)CN1N1C(=O)c2ccccc2C1=O 12384495 UPTSCHDSTYUFCK-LSLKUGRBSA-N 226.235 0.905 30 50 BCEA N#C[C@]12O[C@@]1(C#N)C(=O)c1ccccc1C2=O 17047225 PIXGXELPSPIOBE-TXEJJXNPSA-N 224.175 0.621 30 50 BCEA CN(C[C@H]1COCCO1)C(=O)c1cc(C#N)c[nH]1 426689823 FJJBMVGYENQDEB-JTQLQIEISA-N 249.270 0.374 30 50 BCEA COC[C@@](C)(C#N)NC(=O)c1cc(=O)cc[nH]1 929083595 LMAPVDRFNMDXQQ-LLVKDONJSA-N 235.243 0.033 30 50 BCEA C#C[C@@]1(C)C[N@@]1N1C(=O)c2ccccc2C1=O 1857666707 UPTSCHDSTYUFCK-UONOGXRCSA-N 226.235 0.905 30 50 BCEA CCCc1cc(C(=O)N2CC(C#N)C2)n(C)n1 1857699605 VWJKLIWWGBNOTA-UHFFFAOYSA-N 232.287 0.968 30 50 BCEA N/C(=N\O)[C@@H]1CC(=O)N(CCc2ccccc2)C1 221630960 AMQCPLCGYKSQSQ-LLVKDONJSA-N 247.298 0.824 30 50 BCEA CCn1c(=O)c2ccccc2n(CC#N)c1=O 9926705 WJXSECXONBAJHQ-UHFFFAOYSA-N 229.239 0.707 30 50 BCEA CO[P@](=O)(O)CN(CCC#N)CC(=O)O 71775462 BZJNASORTKFLFN-UHFFFAOYSA-N 236.164 0.076 30 50 BCEA N#Cc1ccc([N+](=O)[O-])c(S(N)(=O)=O)c1 130708414 XHLABOLLOUFGBM-UHFFFAOYSA-N 227.201 0.114 30 50 BCEA CCOC(=O)/C(=N\O)C(=O)c1ccccn1 71772957 XTJVACQPRMZXFB-WQLSENKSSA-N 222.200 0.658 30 50 BCEA N#CCC(=O)OCCCCOC(=O)CC#N 1696089 PKRAUMGVQZMFDE-UHFFFAOYSA-N 224.216 0.680 30 50 BCEA C=CCNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 4703166 WFVUQBHILWXRLW-UHFFFAOYSA-N 249.226 0.836 30 50 BCEA N#Cc1c2nc[nH]c(=O)c2c2n1CCC2 5687327 MOGIDZDCYTXZLS-UHFFFAOYSA-N 200.201 0.542 30 50 BCEA Cc1cc(=O)n2nc(SCC#N)nc2[nH]1 100069522 SOHFWPCKIPFKIL-UHFFFAOYSA-N 221.245 0.342 30 50 BCEA C#CCCCCC(=O)ON1C(=O)CCC1=O 117696810 KENPLOYECFEPSG-UHFFFAOYSA-N 223.228 0.787 30 50 BCEA COC(=O)Cc1nc(C#N)c(N(C)C)o1 584883744 CIRPKNQFLIBNRE-UHFFFAOYSA-N 209.205 0.328 30 50 BCEA C#CC1(O)CC(C(=O)N2CC(OC(F)F)C2)C1 1775996725 GAVXAMDNVXAEOX-UHFFFAOYSA-N 245.225 0.211 30 50 BCEA Cc1nnccc1N=C(O)NC1(CO)CCC1 330081924 AMLOPRBESYQOBV-UHFFFAOYSA-N 236.275 0.835 30 50 BCEA C=CCNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 240163628 JCWBJQRQAYNXPR-AXTSPUMRSA-N 221.256 0.812 30 50 BCEA COc1cc(/C=N/n2cnnc2)cc(OC)c1O 436012 MLCHOEGNTIJAFZ-LHHJGKSTSA-N 248.242 0.883 30 50 BCEA CNS(=O)(=O)Cc1ccc(C#N)cc1 4219216 NSAYQWWKIGFZQZ-UHFFFAOYSA-N 210.258 0.607 30 50 BCEA in-vitro C#CCC1(O)CN(C(=O)OC(C)(C)C)C1 84351239 MFTDZXVZUGUDMH-UHFFFAOYSA-N 211.261 0.992 30 50 BCEA in-vitro CC(=O)N(C[C@H]1CCCN1CC#N)C1CC1 328643526 RINXHNFEAUMERE-GFCCVEGCSA-N 221.304 0.985 30 50 BCEA O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1O 5583015 MKACMVMZUIQKNY-UHFFFAOYSA-N 208.129 0.580 30 50 BCEA in-vitro C#CCN(CC#N)Cc1ncnn1CC 252508728 XRVHZWHPRJNISC-UHFFFAOYSA-N 203.249 0.257 30 50 BCEA Cc1nc(N2CCO[C@H]([C@H](C)O)C2)ccc1C#N 573085435 GJDTWZVOOQNNPL-JQWIXIFHSA-N 247.298 0.848 30 50 BCEA CC#CC(=O)N[C@H]1CC(=O)N2CCCC[C@@H]12 1875363300 APBBLCDDHIGOTA-UWVGGRQHSA-N 220.272 0.279 30 50 BCEA Cn1nncc1CB1OC(C)(C)C(C)(C)O1 206068845 WZZNRHMXQMLRJO-UHFFFAOYSA-N 223.085 0.989 30 50 BCEA C#C[C@@H](NC(=O)NCCCn1ccnn1)C(C)C 225594154 CAHLISZVNQWZFA-LLVKDONJSA-N 249.318 0.625 30 50 BCEA CC#CC(=O)NCCc1cncc(O)c1 1875366144 UYOQFTDQHNKOCT-UHFFFAOYSA-N 204.229 0.469 30 50 BCEA CC#CC(=O)NC[C@@H](CCO)c1cncn1C 1875377426 ZXCCSPDHQVOSKR-SNVBAGLBSA-N 235.287 0.026 30 50 BCEA CCC12CN3CCN(CC(C3)/C1=N\O)C2 100592513 WNKLFGSHMFKUDT-ZRDIBKRKSA-N 209.293 0.474 30 50 BCEA C#CCN(CC#N)CC(=O)N1CCCCC1 252490814 LBWZDGKTRPDEDV-UHFFFAOYSA-N 219.288 0.458 30 50 BCEA N#CCNC(=O)[C@@H]1OCCc2ccccc21 158459794 NHEALSOVQNXNDH-LLVKDONJSA-N 216.240 0.940 30 50 BCEA O=C1COC(=O)C1=C1Nc2ccccc2N1 238606891 CSADVHBIQGWJOT-UHFFFAOYSA-N 216.196 0.862 30 50 BCEA N#CC1(Cn2nnn(C3CC3)c2=O)CCC1 578113986 WMSXEAJEONQALD-UHFFFAOYSA-N 219.248 0.469 30 50 BCEA CCc1[nH]nc(C(=O)N2CC(C#N)C2)c1C 1857689902 OFYTYRSAQYBCJT-UHFFFAOYSA-N 218.260 0.876 30 50 BCEA COCCN=c1nc(-c2cccc(C#N)c2)[nH][nH]1 1875275398 LAAWOGNIAUIXNP-UHFFFAOYSA-N 243.270 0.824 30 50 BCEA COc1ccc(O)c(/C=N/n2cnnc2)c1 40063 WEEHEEIILNTSTK-WLRTZDKTSA-N 218.216 0.875 30 50 BCEA COc1ccc2c(c1)O[C@H](O)C(=O)N2O 2018621 GDNZNIJPBQATCZ-VIFPVBQESA-N 211.173 0.128 30 50 BCEA endogenous,world C=CCNC(=O)C(=O)NCCc1ccccc1 2494711 PLLIJYRPSUDSLX-UHFFFAOYSA-N 232.283 0.648 30 50 BCEA CON(C)S(=O)(=O)Cc1ccccc1C#N 70247476 IEWIVYDCNFVJQP-UHFFFAOYSA-N 240.284 0.881 30 50 BCEA COc1ccccc1[C@@H](C#N)NC(=O)CN(C)C 135063237 AGXAZKLPUHCKLP-LLVKDONJSA-N 247.298 0.938 30 50 BCEA C#CC[C@@H](NC(=O)C[C@H]1CCCCO1)C(=O)O 149824478 IDMCRTSWFWJFHL-NXEZZACHSA-N 239.271 0.538 30 50 BCEA N#Cc1cc(F)ccc1N1C[C@H](O)[C@@H](O)C1 236612327 OEUJCJSKYCGXAI-QWRGUYRKSA-N 222.219 0.239 30 50 BCEA CC#CC(=O)N(C)CC1(N(C)C)CCC1 801218352 HACQJTGJBFGKDU-UHFFFAOYSA-N 208.305 0.952 30 50 BCEA N#CC1(C#N)[C@@H](C(N)=O)[C@@H]1c1ccccc1 49843 RRTNUKSUIMWGRX-VHSXEESVSA-N 211.224 0.919 30 50 BCEA 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]42 253416780 CZSGOACVQQOBTK-OTHQPLJVSA-N 233.267 0.947 30 50 BCEA N=C(N)N/N=C/c1ccccc1[N+](=O)[O-] 128278 ZKOHXVBRQIYRIJ-VZUCSPMQSA-N 207.193 0.412 30 50 BCEA Cc1ccc(/C=N/n2nnnc2N)cc1 368484 JFUZSBAWPQCPDK-IZZDOVSWSA-N 202.221 0.446 30 50 BCEA N#Cc1nc[nH]c1NC(=O)[C@H]1CCOC1 1851584877 FTOCDOSOXMCMQZ-LURJTMIESA-N 206.205 0.256 30 50 BCEA CC#CC(=O)N[C@@H](C(N)=O)c1ccccc1F 1875363140 USOGBPIPLNCUSW-LLVKDONJSA-N 234.230 0.492 30 50 BCEA C=CCOC(=O)N1CCN2CCN(C)C[C@H]2C1 65375677 MIUCDHPISTZPRX-NSHDSACASA-N 239.319 0.241 30 50 BCEA C=C[C@@H]1OCC[C@H]1NC(=O)[C@H](C)c1cnn(C)c1 1358266549 BXAGNDDIWAQXMV-JLLWLGSASA-N 249.314 0.983 30 50 BCEA C[C@H](O)CN=c1cc(C#N)c(Cl)c[nH]1 1875279634 CRFOXAQCTCOFMR-LURJTMIESA-N 211.652 0.821 30 50 BCEA C=CCN(CC=C)C(=O)NCC(=O)OCC 1753973 CDXCYGDENJRSMH-UHFFFAOYSA-N 226.276 0.933 30 50 BCEA C#C[C@@H](COC)NC(=O)[C@@H]1CCc2cncn2C1 585089942 HJBYGIVBYDYDFL-MNOVXSKESA-N 247.298 0.210 30 50 BCEA COC(=O)c1ccc(CN(C)C(=O)[C@H]2CO2)cc1 1875372242 ATFDOLHXLYNWHQ-LLVKDONJSA-N 249.266 0.830 30 50 BCEA C=CC(=O)OC[C@H](O)COC(=O)C(=C)C 4977096 ZODNDDPVCIAZIQ-QMMMGPOBSA-N 214.217 0.196 30 50 BCEA in-vitro CC#CC(=O)N[C@H]1COc2ccccc2[C@@H]1O 293026251 NEUVINVYNUMHHD-GWCFXTLKSA-N 231.251 0.621 30 50 BCEA CCNC(=O)[C@@H]1CCN(c2nccnc2C#N)C1 670454185 LEHPKYIEEGUCGY-SECBINFHSA-N 245.286 0.311 30 50 BCEA O=C1CN(/N=C/c2ccccc2[N+](=O)[O-])C(=O)N1 2540663 FULJCJZKZXOFQZ-VZUCSPMQSA-N 248.198 0.481 30 50 BCEA in-vitro C=C(Cl)CO[C@@H]1CCS(=O)(=O)C1 4582873 MNJVPFWKHVIVDU-SSDOTTSWSA-N 210.682 0.943 30 50 BCEA N#CCn1ccn2nc3c(c2c1=O)CCCC3 257197439 QCHKVCKGZXKAIH-UHFFFAOYSA-N 228.255 0.898 30 50 BCEA C#CC[C@H](CO)NC(=O)Nc1cccc(C)n1 585120099 QXOCZKWSNFPDRD-SNVBAGLBSA-N 233.271 0.896 30 50 BCEA C[C@@H](Cn1cncn1)NC(=O)c1ccc(C#N)[nH]1 158737006 KRPBRVBSHDNXBR-QMMMGPOBSA-N 244.258 0.296 30 50 BCEA CC#CC(=O)NC[C@H]1CC(C2CC2)=NO1 1875370309 JUMHKWIHKCOMNT-SECBINFHSA-N 206.245 0.681 30 50 BCEA C#CC(=O)N[C@H](C)c1ccc2c(c1)NC(=O)CO2 1775995827 BGXSUUXNTAIBEC-MRVPVSSYSA-N 244.250 0.828 30 50 BCEA CC#Cc1ccc(C#CC#C[C@H](O)CO)s1 14680546 WFTNGUFZSYFSLQ-NSHDSACASA-N 230.288 0.828 30 50 BCEA biogenic O=C(O)C[C@@]1(C(F)(F)F)CC(=O)N(O)C1 1775955441 SXXFSMGLMHKZBJ-LURJTMIESA-N 227.138 0.631 30 50 BCEA C#CC(C)(C)OC[C@@H](O)CN1CCN(C)CC1 22916832 RHQDRLBJRBYJPS-LBPRGKRZSA-N 240.347 0.023 30 50 BCEA CO/C(O)=N/S(=O)(=O)[N+]1(C)CCCCC1 71773594 HUICDFPDKLNWBA-UHFFFAOYSA-O 237.301 0.422 30 50 BCEA in-vitro CCOC(=O)[C@@](C#N)(NC(C)=O)[C@H](C)CC=O 71773997 FPPGHGPYRIZEMB-KCJUWKMLSA-N 240.259 0.173 30 50 BCEA N#C[C@@]12C(=O)N=C(N)[C@]1(C#N)[C@H]1C=C[C@H]2C1 245254627 BIRPYSRSUMTTBO-AGNRWKBWSA-N 212.212 0.110 30 50 BCEA C=CCN1CCN(C[C@H](C)O)[C@@H](CC)C1 247404671 YXXZHLQBSBEOQK-RYUDHWBXSA-N 212.337 0.949 30 50 BCEA CC(C)N(C)S(=O)(=O)c1cncc(C#N)c1 289887074 SDDYLCWFHFVABS-UHFFFAOYSA-N 239.300 0.982 30 50 BCEA CC#CC(=O)NC[C@]1(O)C[C@@H](OCC)C1(C)C 801224052 DDKWSQBTYBAGLC-ZWNOBZJWSA-N 239.315 0.692 30 50 BCEA COC(=O)c1ccccc1NC(=O)/C=N/O 100063463 QAVYRCRPJGELDP-IZZDOVSWSA-N 222.200 0.872 30 50 BCEA in-vitro CN/C(N)=N/C[C@H]1Cc2ccccc2N(C)C1 241707067 QMICLRWNQGQMRR-SNVBAGLBSA-N 232.331 0.829 30 50 BCEA CC#CC(=O)N[C@@H]1CCN(c2cccnc2)C1 1875363068 FLSONSDGNQAFCQ-LLVKDONJSA-N 229.283 0.800 30 50 BCEA CC[C@](C)(S)[C@@H](NC(C)=O)C(=O)O 4558444 CQDYZFQNPRLEAK-XPUUQOCRSA-N 205.279 0.674 30 50 BCEA CCCN1CC[C@H](Nc2ncc(C#N)c(N)n2)C1 822920186 GJSYZQJJCUKZHL-JTQLQIEISA-N 246.318 0.827 30 50 BCEA CC#CC(=O)NC[C@@H](OC)[C@H]1CCOC1 855209286 DYLYIRMJTYDSKE-VHSXEESVSA-N 211.261 0.177 30 50 BCEA CC#CC(=O)NCc1cn(C)nc1OC 890029782 SAKPXGKXVXBYRL-UHFFFAOYSA-N 207.233 0.068 30 50 BCEA O=c1[nH][nH]c(=O)n1/N=C/c1ccc(Cl)cc1 22779853 IQIGLQWFVDTQLA-VZUCSPMQSA-N 238.634 0.400 30 50 BCEA Cc1noc(CC/N=C(/O)c2cn(C)cn2)n1 330475546 JTSUXXMGHJISFQ-UHFFFAOYSA-N 235.247 0.659 30 50 BCEA COc1cc(NCCCNC(C)=O)c(C#N)cn1 170613102 IQFKFCMCGRXZIW-UHFFFAOYSA-N 248.286 0.900 30 50 BCEA CC(C)(C)OC(=O)NS(=O)(=O)C1(C=O)CC1 113548252 SHRAAPJUZKMNEU-UHFFFAOYSA-N 249.288 0.572 30 50 BCEA in-vitro COc1ccccc1/C=N/NC(N)=S 5236830 LHIPHJZPFNPALV-IZZDOVSWSA-N 209.274 0.862 30 50 BCEA CC#CC(=O)N1CC=CC[C@@]12CCOC2 1875367837 QZYIIZOOHQETGX-LBPRGKRZSA-N 205.257 0.957 30 50 BCEA C[C@H](OS(C)(=O)=O)C1CCOCC1 115997250 QMZSWBBFLNXFLC-ZETCQYMHSA-N 208.279 0.778 30 50 BCEA C#CCN(C(=O)c1ccnc2[nH]nnc12)C1CC1 583652067 ZFAFZTOJNKPQID-UHFFFAOYSA-N 241.254 0.591 30 50 BCEA C=C1CCN(C(=O)CCCS(C)(=O)=O)CC1 264527537 CISVRZWXKPBQGY-UHFFFAOYSA-N 245.344 0.990 30 50 BCEA C[C@H](CN(C)c1cccc(C#N)n1)c1nnn[nH]1 129849748 XSFABBVVCAIOMP-MRVPVSSYSA-N 243.274 0.706 30 50 BCEA C/N=C(\N)NCCSCc1nc[nH]c1C 5116131 OFFPEAOWWDXZOY-UHFFFAOYSA-N 227.337 0.485 30 50 BCEA in-vitro CC(C)C[C@@H](C#N)CN1CC[C@@H](C(N)=O)C1 583651368 LSMNIIGVGNQMAM-WDEREUQCSA-N 223.320 0.979 30 50 BCEA CC#CC(=O)NCc1c[nH]nc1C(F)F 1875376636 DOLDYFINUXVPFO-UHFFFAOYSA-N 213.187 0.987 30 50 BCEA CC#CC(=O)N[C@@H]1CCn2cccc2C1 1875376874 LQCWYYMTNWXACY-SNVBAGLBSA-N 202.257 0.942 30 50 BCEA C=CCNC(=O)N[C@]1(C)CCS(=O)(=O)C1 4559409 DWPCXUKKKRATQN-SECBINFHSA-N 232.305 0.049 30 50 BCEA N#Cc1ncn(CCCN2CCOCC2)c1C#N 125946773 WANGVPKSXYFCJT-UHFFFAOYSA-N 245.286 0.349 30 50 BCEA CC1(C)OB(c2cccnc2N)OC1(C)C 169743793 FSJAKASJCJZKET-UHFFFAOYSA-N 220.081 0.963 30 50 BCEA N#CCC(=O)N1CCN(CC(F)F)CC1 336023606 QDEYKDWUOBNYOS-UHFFFAOYSA-N 217.219 0.309 30 50 BCEA Cc1nn(C[C@@H](O)C(F)(F)F)cc1C#N 336569578 XFKTVEQFSJDQTQ-SSDOTTSWSA-N 219.166 0.986 30 50 BCEA C[C@H](CCOC[C@H]1CO1)OC[C@H]1CO1 17002013 JROOCDXTPKCUIO-UTLUCORTSA-N 202.250 0.596 30 50 BCEA CC(C)(C)OC(=O)N1CCOC[C@@H]1C=O 43875597 MOLHQYMJBRBXAN-QMMMGPOBSA-N 215.249 0.821 30 50 BCEA in-vitro C=CCNC(=O)C(=O)NCc1ccccc1OC 2814052 YOBLMCFKSFFITA-UHFFFAOYSA-N 248.282 0.614 30 50 BCEA COC(=O)[C@H](N)Cc1ccc(C#N)cc1 95639975 YQFIQNIOQYPOTP-SNVBAGLBSA-N 204.229 0.601 30 50 BCEA CN(C(=S)S)[C@@H]1CC[S@@+](=O)(O)C1 334157972 DBZBSXFTWOHIGH-RXMQYKEDSA-O 226.368 0.878 30 50 BCEA CN(C)C/C=C/C(=O)N[C@H](C#N)[C@@H]1CCOC1 1875309026 NGMMPDBWONBUPM-YIZUVKHSSA-N 237.303 0.149 30 50 BCEA CCN(c1cnc(C#N)cn1)[C@H]1CCOC1 380778294 BEDRSYAWQNVJEM-JTQLQIEISA-N 218.260 0.963 30 50 BCEA N/C(=N\O)c1cnn(-c2ccccc2F)c1N 12395017 JCARCIDWYBTTLV-UHFFFAOYSA-N 235.222 0.688 30 50 BCEA CN1CCN(CC#CC2(O)CCCCC2)CC1 19594293 JHUANLCSKLKBEO-UHFFFAOYSA-N 236.359 0.932 30 50 BCEA OC[C@@H]1CCCN1/C(O)=N/CC[C@H]1CCOC1 329759476 OXYKOEZHWUFDQX-QWRGUYRKSA-N 242.319 0.784 30 50 BCEA N#Cc1cnc(N2CC(=O)N(C3CC3)C2)cn1 279109317 REBPNIDGQOCNCA-UHFFFAOYSA-N 229.243 0.117 30 50 BCEA C#CC[C@]1(C(=O)OC)CCCN1C(=O)C#CC 1875370216 GKCIIDIGQYEEFF-CYBMUJFWSA-N 233.267 0.567 30 50 BCEA CCNc1nc(SC)nc(N(C#N)CC#N)n1 495699 JSHJLJHAEHGDMZ-UHFFFAOYSA-N 249.303 0.836 30 50 BCEA COC(=O)CCC(C#N)(C#N)CCC(=O)OC 2171716 RRHBVLQVSWOIOL-UHFFFAOYSA-N 238.243 0.926 30 50 BCEA C=CCCS(=O)(=O)NC[C@H](N)C(C)C 195544549 FGSJQNZFWSNUAK-VIFPVBQESA-N 220.338 0.465 30 50 BCEA CS(=O)(=O)C(C(=O)c1ccccc1)=C(N)N 1776111179 DDTNZZQLHLFXCN-UHFFFAOYSA-N 240.284 0.000 30 50 BCEA N#CC1(CN[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)CC1 591663585 CHDNXNHSFIDGAV-UPJWGTAASA-N 249.358 0.867 30 50 BCEA C=C[C@@H](C)NC(=S)NN1CCOCC1 389276 DXUHWIPNRRHGLQ-MRVPVSSYSA-N 215.322 0.272 30 50 BCEA CCCN1C[C@H](Nc2nccnc2C#N)CC1=O 32500548 FHKPXKNWYOUZBN-SECBINFHSA-N 245.286 0.771 30 50 BCEA CN(C)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 169747349 RMPRVJCNMPFBCX-UHFFFAOYSA-N 249.123 0.842 30 50 BCEA in-vitro C=C(C)C(=O)OCCOC(=O)/C=C\C(=O)O 100388675 HSFXEOPJXMFQHG-ARJAWSKDSA-N 228.200 0.290 30 50 BCEA C#C[C@@H](C)NS(=O)(=O)CCCC#N 193525236 HNNDXXWUBSHJLL-MRVPVSSYSA-N 200.263 0.231 30 50 BCEA CO/N=C(/C(=O)O)c1cn2ccccc2n1 83403 YBSCLRJQPCGAQT-FMIVXFBMSA-N 219.200 0.769 30 50 BCEA N=C(N=C(N)N)Nc1ccc(C(=O)O)cc1 20268365 SQVQYPFROZNYOG-UHFFFAOYSA-N 221.220 0.005 30 50 BCEA in-vitro C#Cc1cccnc1N1CCO[C@H](COC)C1 408524146 QOMYXOZQQJENLK-LBPRGKRZSA-N 232.283 0.915 30 50 BCEA N#Cc1ccc(=NC[C@H]2CC(F)(F)CO2)[nH]n1 2325763463 WACGHDSWHPUMSB-MRVPVSSYSA-N 240.213 0.606 30 50 BCEA CN(C)/C=N/c1c(C#N)nnc2ccnn12 100097178 HWZDNJBEAPVJPG-IZZDOVSWSA-N 215.220 0.217 30 50 BCEA CN1CCN(Cc2cccc(C#N)c2)[C@H](CO)C1 585117215 VEAVGKQCXZCOHJ-AWEZNQCLSA-N 245.326 0.667 30 50 BCEA C[C@]1(CNC(=O)[C@H]2CO2)OCCc2ccccc21 1875372718 LIWGDFSIQOWGHF-TZMCWYRMSA-N 247.294 0.990 30 50 BCEA COC(OC)c1cncc(C#CCO)c1 8700511 YQNCFUDIOYSJRJ-UHFFFAOYSA-N 207.229 0.717 30 50 BCEA in-vitro C#CCN(CC(=O)O)C(=O)OC(C)(C)C 21299813 UFIXSVLNUUDLSE-UHFFFAOYSA-N 213.233 0.941 30 50 BCEA in-vitro C#CCN(C)C(=O)c1cc(C(C)=O)cn1C 225385883 DLRBNMLZMLIHBY-UHFFFAOYSA-N 218.256 0.933 30 50 BCEA CC#CCN1C[C@@H](O)C[C@@H]1c1nc(C)no1 408390371 UZDQUQNOQZQNAA-VHSXEESVSA-N 221.260 0.509 30 50 BCEA CC[C@@H]1C(=O)NCCN1Cc1cccc(C#N)n1 585117635 OWFXHJPUCAYQQP-GFCCVEGCSA-N 244.298 0.664 30 50 BCEA CC#CC(=O)NC/C=C/c1cnn(C)c1 1875377102 SEKPJFBLVDOLPW-GQCTYLIASA-N 203.245 0.573 30 50 BCEA COc1ccc(C/C(N)=N\n2cnnc2)cc1 5249207 WXJXVAKYIPZGJD-UHFFFAOYSA-N 231.259 0.650 30 50 BCEA C=CCc1c(C)nc2nc(N)nn2c1O 13519092 ATFWZKANHWQCKH-UHFFFAOYSA-N 205.221 0.449 30 50 BCEA N#Cc1cc(NCCO)c([N+](=O)[O-])cc1C#N 4080705 LYTDJZRBQBDHLE-UHFFFAOYSA-N 232.199 0.742 30 50 BCEA COC[C@H]1CN(C(=O)CCCC#N)CCO1 330891227 JVUMWSISOWSAIN-SNVBAGLBSA-N 226.276 0.554 30 50 BCEA COc1cc(C#N)ccc1CNC1(C(N)=O)CC1 170594643 FFGOTLWCYQVWTK-UHFFFAOYSA-N 245.282 0.674 30 50 BCEA CCO[C@H]1C[C@@](O)(CNC(=O)CC#N)C1(C)C 191759082 PIQXHKUSKRZROR-JOYOIKCWSA-N 240.303 0.582 30 50 BCEA C=C(C)[C@@](C)(O)C#CCN1CCOCC1 19708442 TWTSCHCGPAABMS-LBPRGKRZSA-N 209.289 0.649 30 50 BCEA O=CC1(n2ncc(Br)n2)CC1 2325904054 OBFCJUVSBOWTDN-UHFFFAOYSA-N 216.038 0.729 30 50 BCEA N#Cc1ccc(I)nn1 221641210 DWUPXEHNMXIMND-UHFFFAOYSA-N 230.996 0.953 30 50 BCEA CN(CC1(CO)CCC1)c1nc(=N)c(C#N)c[nH]1 670465561 TUJIYDISBNLHFE-UHFFFAOYSA-N 247.302 0.360 30 50 BCEA N#Cc1ncn(CCCC(=O)N2CCCCC2)n1 330995462 UNTMPFKKCQNLLH-UHFFFAOYSA-N 247.302 0.942 30 50 BCEA C1[C@H]2[C@H]3O[C@H]3[C@H]1[C@]13O[C@@]21[C@H]1C[C@H]3[C@H]2O[C@@H]12 257359190 YXKLDQKIAJPXQL-BLAZLUNFSA-N 204.225 0.328 30 50 BCEA C=CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100207966 LBSJYBSYYCKKGS-AATLWQCWSA-N 203.241 0.980 30 50 BCEA in-vitro CCC1(C)[C@H](C#N)C(=O)NC(=O)[C@H]1C#N 1688942 ISARNQWKABTJEY-RNFRBKRXSA-N 205.217 0.339 30 50 BCEA in-vitro CN(C)C(=S)N/N=C/c1ncccc1N 144689903 DQVSEUUIXQTWRB-WUXMJOGZSA-N 223.305 0.434 30 50 BCEA C=CCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 1604367 WOVNLQWKGISOPF-IUCAKERBSA-N 209.245 0.956 30 50 BCEA C=CCOC(=O)CNCC(=O)OCC=C 115725420 QBVJGZDMWXISHF-UHFFFAOYSA-N 213.233 0.034 30 50 BCEA CC[C@]1(O)CCCN(c2nc(=N)c(C#N)c[nH]2)C1 670452586 PJVQYHJQISAZPQ-LBPRGKRZSA-N 247.302 0.502 30 50 BCEA CC#CC(=O)N1CC(C)(C)C[C@H]1CC(N)=O 1875380787 ZTENGGSLJWLSHA-SECBINFHSA-N 222.288 0.512 30 50 BCEA CCOC(=O)Cc1sc(N=C(N)N)nc1C 44124372 SBSAQNHFPFCMKS-UHFFFAOYSA-N 242.304 0.462 30 50 BCEA C#Cc1cccnc1N1CCO[C@@H](COC)C1 408524145 QOMYXOZQQJENLK-GFCCVEGCSA-N 232.283 0.915 30 50 BCEA C=C[C@@H](C)[C@H](OCOCCOC)[C@@H]1O[C@@H]1C=O 71786709 DGFQIKTZFLLPID-WISYIIOYSA-N 244.287 0.781 30 50 BCEA C#C[C@@H]1CCCN(C2=NCC(=C)CN2)C1 1776004225 PAUSYDDHYLJMTL-LLVKDONJSA-N 203.289 0.847 30 50 BCEA Cn1ccc(COc2cnc(C#N)nc2)cc1=O 614471015 OQXRWRMEEMSFIO-UHFFFAOYSA-N 242.238 0.626 30 50 BCEA N#Cc1ccc(CC(N)=O)c([N+](=O)[O-])c1 675050542 MVQWQSPZCIZTID-UHFFFAOYSA-N 205.173 0.494 30 50 BCEA CO/N=C(\CC(=O)OC)C1=CCCN(C)C1 96028240 NRZPNTXUTVLRFL-ZRDIBKRKSA-N 226.276 0.814 30 50 BCEA C=CCON1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100697665 WQQGUJNCHYVEPU-AXTSPUMRSA-N 219.240 0.911 30 50 BCEA N#Cc1ncccc1N1CCS(=O)CC1 129934916 VCMOIENUMWBDOF-UHFFFAOYSA-N 221.285 0.522 30 50 BCEA C#CCN(C)[C@@H]1CCN(c2cnn(C)c2)C1=O 170611961 FFXGGIIPVGUAEW-LLVKDONJSA-N 232.287 0.090 30 50 BCEA CO[C@]1(C(O)=Nc2nc(C)n(C)n2)CCOC1 329272218 JPANTXPZWSFHMG-SNVBAGLBSA-N 240.263 0.517 30 50 BCEA C[C@@H]1CN(c2ncccc2C#N)C[C@H]1C(N)=O 284669962 QEWQJFDXCCZYRR-PSASIEDQSA-N 230.271 0.511 30 50 BCEA COC(=O)/C(=C\C=C\N1CCOCC1)C(C)=O 19336512 GGOZGFGYQFXRQV-KFHPBGSASA-N 239.271 0.521 30 50 BCEA C=CCCS(=O)(=O)N[C@@H]1C=C[C@@H](C(=O)O)C1 275074600 XLDITVMRLJNHLG-RKDXNWHRSA-N 245.300 0.511 30 50 BCEA COC(=O)N1CCC[C@H](C#CC(=O)O)C1 928995562 BBBFEJAIWGNHGS-MRVPVSSYSA-N 211.217 0.553 30 50 BCEA C[C@@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@@H](CO)O1 190829135 RPDVNBXJJMGUIO-SCZZXKLOSA-N 249.270 0.108 30 50 BCEA CCc1nc(C#N)cc(NCCc2cnoc2)n1 585117951 HERTZWHNTLYEJX-UHFFFAOYSA-N 243.270 1.553 30 50 BCEA C=CCNC(=O)c1nc2ccccc2c(=O)[nH]1 16625610 MUUMUJGLWRFALL-UHFFFAOYSA-N 229.239 0.839 30 50 BCEA C#C[C@@H](CNC(=O)OCC)N1CCCC1 19794426 HZTRZHLYZNYZRF-JTQLQIEISA-N 210.277 0.830 30 50 BCEA CN/C(=N/Cc1nccn1C)NCc1ccco1 225543054 VCHKTTREEBHSGH-UHFFFAOYSA-N 247.302 0.878 30 50 BCEA C=CCN1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@@H]21 334158634 YKJZEOHVAHEYIR-RQJHMYQMSA-P 233.338 0.086 30 50 BCEA [N-]=[N+]=NCCOCCOCCOCCC=O 258834088 NYVGWHGMRDHPFF-UHFFFAOYSA-N 231.252 0.936 30 50 BCEA Cc1cnc(C/N=C(\N)N2CCOCC2)s1 241588268 PBMBUQYJNXPVCK-UHFFFAOYSA-N 240.332 0.598 30 50 BCEA C#CCCC1(CCC(=O)N2CC(C(=O)O)C2)N=N1 952876379 OMFGFXFQOCUHLR-UHFFFAOYSA-N 249.270 0.885 30 50 BCEA C/C(=N\NS(C)(=O)=O)c1ccccc1 4990006 IWMFBKOEHNTGST-CSKARUKUSA-N 212.274 0.960 30 50 BCEA N/C(=N\O)c1ccc(C2OCCO2)cc1 3883421 ALLSEOFWLPSQKK-UHFFFAOYSA-N 208.217 0.827 30 50 BCEA O=c1cnnc(N/N=C/c2ccncc2)[nH]1 12341117 VQAXOMHUTHSZLY-VZUCSPMQSA-N 216.204 0.006 30 50 BCEA CCn1nccc1B1OCC(C)(C)CO1 169794315 RGFKXPFCLUAKSG-UHFFFAOYSA-N 208.070 0.671 30 50 BCEA in-vitro C#CCN(C)C(=O)c1cccc([N+](=O)[O-])c1N 191077174 INSDYJMJSRCIQU-UHFFFAOYSA-N 233.227 0.882 30 50 BCEA C=C/C(O)=N/CC1(O)CCS(=O)(=O)CC1 328597250 GFZJCTVIHJYFDD-UHFFFAOYSA-N 233.289 0.069 30 50 BCEA N=C(N)N/C(N)=N\C12CC3CC(CC(C3)C1)C2 2529349 DZFJHDNHQUMWMX-UHFFFAOYSA-N 235.335 0.753 30 50 BCEA O=C(O)c1cccc(B2OCCCO2)c1 170021563 VBPHVROQWZGKMS-UHFFFAOYSA-N 206.006 0.517 30 50 BCEA in-vitro C=CCN1CCC(NC(=O)c2cncnc2)CC1 273726215 NFWLNDAKIZZNCR-UHFFFAOYSA-N 246.314 0.857 30 50 BCEA CN(C)C/C=C/C(=O)N[C@H](C#N)[C@H]1CCOC1 1875309023 NGMMPDBWONBUPM-MJKAUQOVSA-N 237.303 0.149 30 50 BCEA CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C 169747365 KJQVHJSIJTVCMN-UHFFFAOYSA-N 231.064 0.647 30 50 BCEA in-vitro CN(C)CC(=O)NC1(C#N)CCCCC1 217852114 WBQAEWOZSJYKKP-UHFFFAOYSA-N 209.293 0.891 30 50 BCEA CC#CC(=O)N(C)CCNC(=O)C(C)C 278371769 MKVMQXCPELGQII-UHFFFAOYSA-N 210.277 0.240 30 50 BCEA Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1F 1857782739 FXFIRDLLJWEOTK-UHFFFAOYSA-N 226.060 0.858 30 50 BCEA C[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O 57000 FAKRSMQSSFJEIM-BQBZGAKWSA-N 217.290 0.628 30 50 BCEA biogenic,in-vivo Cc1ccnc(N2CCNCC2)c1C#N 135017461 UTSNAAAXTOOZPN-UHFFFAOYSA-N 202.261 0.671 30 50 BCEA Cc1ccccc1CC/N=C(\N)N=C(N)N 215769462 AHVATAVYSCWPMD-UHFFFAOYSA-N 219.292 0.126 30 50 BCEA C#CCN(CC#N)S(=O)(=O)c1ccccc1 253393622 ZIRSOQCNZAQIPS-UHFFFAOYSA-N 234.280 0.834 30 50 BCEA CC#CCN1CCOC[C@@H]1[C@@H]1CCCO1 367587528 SKOMDUNEKFISOU-NEPJUHHUSA-N 209.289 0.890 30 50 BCEA C=CCN(C(=O)/C=C/C(=O)NC1CC1)C1CC1 1775999341 KFQIZKSUFHTOJB-BQYQJAHWSA-N 234.299 0.998 30 50 BCEA CNC(=O)c1ccccc1NC(=O)CC#N 771990924 DQKPJFPPBWSOEB-UHFFFAOYSA-N 217.228 0.898 30 50 BCEA C[C@H]1CN(C)[C@@H](C)C/C1=N\NC(N)=S 15635767 YAOJGOYGZHFMHH-PDIDVQAISA-N 214.338 0.536 30 50 BCEA O=C(NCc1noc(-c2ccccc2)n1)[C@@H]1CO1 1875373243 WQRNVTASANCNBL-VIFPVBQESA-N 245.238 0.752 30 50 BCEA C[C@@H]1O[C@H]1C(=O)Nc1ccc2c(c1)CNC2=O 2325892881 NVIZMIYVLITFND-QUBYGPBYSA-N 232.239 0.656 30 50 BCEA O=c1cn[nH]c(N/N=C/c2ccccc2F)n1 12341119 RQRKEFUWXWCCPM-LFYBBSHMSA-N 233.206 0.750 30 50 BCEA C=CCN(CC=C)CCN1CCNCC1 22028681 SFAMDHGYCIJPNY-UHFFFAOYSA-N 209.337 0.566 30 50 BCEA in-vitro CC#CC(=O)NC[C@H]1CC(=O)N(C2CC2)C1 1320771658 FWPLIASTLJRICO-SECBINFHSA-N 220.272 0.137 30 50 BCEA N#CCOC(=O)c1ccc(S(N)(=O)=O)cc1 12505350 FKRUTRMQCRUPCC-UHFFFAOYSA-N 240.240 0.014 30 50 BCEA C=CC(=O)N(CC)CC(=O)N1CC[C@@](C)(C#N)C1 912707660 ZZVJLLDSSXRICE-ZDUSSCGKSA-N 249.314 0.783 30 50 BCEA O=C1C=CC(=O)[C@@H]2[C@@H]1CC=C[C@H]2C(=O)O 100965318 HMHYLJXNGHJBJD-BRDIYROLSA-N 206.197 0.588 30 50 BCEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cc1nnn[nH]1 67847481 WURJRHFUHJJBFH-NXEZZACHSA-N 247.302 0.864 30 50 BCEA C[C@H]1CN(/C=C2/C=CC=CC2=O)NC1=O 212369296 SXPYMESPAVHOEL-FZGDARCMSA-N 204.229 0.548 30 50 BCEA N/C(=N/O)c1ccc(Br)cn1 125352060 DNYNBLKRHFZGQG-UHFFFAOYSA-N 216.038 0.939 30 50 BCEA CC#CC(=O)N(CC)C[C@H](O)C(F)(F)F 801203707 OHYSLORGQWTYAG-ZETCQYMHSA-N 223.194 0.781 30 50 BCEA CC#CC(=O)N[C@H]1CC(=O)N2CCCC[C@H]12 1875363301 APBBLCDDHIGOTA-VHSXEESVSA-N 220.272 0.279 30 50 BCEA 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 253416781 CZSGOACVQQOBTK-YKHVSKQHSA-N 233.267 0.947 30 50 BCEA CC#CC(=O)NC[C@]1(C)CN(C(C)C)C1=O 1875297417 PFDUNORQVYGAMF-GFCCVEGCSA-N 222.288 0.383 30 50 BCEA CC(C)C(=O)N1CCC(C(=O)NCC#N)CC1 701248406 GNSKXMANFRISBQ-UHFFFAOYSA-N 237.303 0.521 30 50 BCEA C#C[C@@]1(C)C[N@]1N1C(=O)c2ccccc2C1=O 1857666705 UPTSCHDSTYUFCK-KBPBESRZSA-N 226.235 0.905 30 50 BCEA Nc1nnnn1/N=C/c1c[nH]c2ccccc12 298164 YBKPGTNEBFMHAN-AWNIVKPZSA-N 227.231 0.619 30 50 BCEA C=CCn1[nH]c(Br)nc1=O 665887171 OISPDSITPPJNTH-UHFFFAOYSA-N 204.027 0.520 30 50 BCEA C=C(C)CN1CCN(C[C@H](C)O)[C@H](C)C1 241738556 QYMIUHLYGAUGDS-NEPJUHHUSA-N 212.337 0.949 30 50 BCEA COc1ccc(/C=N/N/C(N)=N\[N+](=O)[O-])cc1 16037536 JHQICRMQBOJZJB-IZZDOVSWSA-N 237.219 0.125 30 50 BCEA CC#CC(=O)N[C@]1(C(N)=O)CCC[C@H]1C 1875363089 IGUNUHRJHLBLIY-LDYMZIIASA-N 208.261 0.170 30 50 BCEA CC#CCN(C)C1CCS(=O)(=O)CC1 170648749 PFUSCIQPWKGDKP-UHFFFAOYSA-N 215.318 0.519 30 50 BCEA N#Cc1ccc(N2CCC[C@](O)(C(=O)O)C2)cc1 1875368907 FCCLOALJPQXVQK-CYBMUJFWSA-N 246.266 0.974 30 50 BCEA C#CCN(C)c1cncc(C(=O)N2CCCC2)n1 1529095207 OBIUPDQVADAZRM-UHFFFAOYSA-N 244.298 0.782 30 50 BCEA CNC(=S)N/N=C/c1ccc(O)c(OC)c1 15900555 WUDYOZUPJMPOSS-WUXMJOGZSA-N 239.300 0.829 30 50 BCEA C/C(=N\N=C1/NC(=O)CS1)c1nonc1C 3983445 MQWIOGLYTGXSTK-ONNFQVAWSA-N 239.260 0.321 30 50 BCEA CC/C(C)=N/Oc1nc(N)nc(N(C)C)n1 5091579 RFWCPVDGJZISON-MKMNVTDBSA-N 224.268 0.685 30 50 BCEA C[C@@H]1CN(C)[C@H](C)C/C1=N\NC(N)=S 15635769 YAOJGOYGZHFMHH-CSNSAUQASA-N 214.338 0.536 30 50 BCEA C=CC[C@@]1(C(=O)N(C)CCCO)CCCN1 888095961 GPXCMOUDOONTDZ-LBPRGKRZSA-N 226.320 0.526 30 50 BCEA O=C1C=C(S(=O)(=O)O)c2ccccc2C1=O 1669713 PZTGRDMCBZUJDL-UHFFFAOYSA-N 238.220 0.681 30 50 BCEA biogenic,in-vitro C=CCn1nnc(NC(=O)CC(C)C)n1 10010755 QIEZUAQIWXAGND-UHFFFAOYSA-N 209.253 0.844 30 50 BCEA CC#CC(=O)N[C@@]1(CO)C[C@H](OCC)C1(C)C 801217954 NLSQCAOTSHHXIU-GXFFZTMASA-N 239.315 0.692 30 50 BCEA O=C1CN(C(=O)C#CC2CC2)[C@H]2CCCC[C@@H]2N1 837468111 VAFHAFBRHSMGSB-RYUDHWBXSA-N 246.310 0.669 30 50 BCEA CCc1cc(C(=O)OCC#CCO)cc(O)n1 1875295115 RFMQXLDVFSQLPE-UHFFFAOYSA-N 235.239 0.502 30 50 BCEA NC(=S)N/N=C/c1ccc(O)c(O)c1 6500179 WJUCYWPKZJPHEF-ONNFQVAWSA-N 211.246 0.265 30 50 BCEA CC(=O)Nc1ccc(S(=O)(=O)CC#N)cc1 395139 MJBYNUIDPAVCRB-UHFFFAOYSA-N 238.268 0.942 30 50 BCEA CO/N=C(\C(=O)O)c1cn2ccsc2n1 502456 FBSRQGPEZQJHDL-POHAHGRESA-N 225.229 0.831 30 50 BCEA O=c1nc(N/N=C/c2ccc(O)cc2)cn[nH]1 4158422 OROILHUSOCSIAC-VZUCSPMQSA-N 231.215 0.317 30 50 BCEA CC(=O)N[C@@H]1CCC(=O)/C(=C/N(C)C)C1 39333719 JPCUUMJCCCQVFF-TTZKWOQHSA-N 210.277 0.690 30 50 BCEA CC#CCN1C(=O)C[C@@H](Cc2cnn(C)c2)C1=O 165999823 HPTLLZULFDVYEY-LLVKDONJSA-N 245.282 0.361 30 50 BCEA COc1ccc(/C=N/NC2=NCCN2)cc1 219384392 QMORGJMFJIJVME-RIYZIHGNSA-N 218.260 0.578 30 50 BCEA C=C[C@@H]1OCC[C@H]1NC(=O)N1CC(F)C1 334643320 HWXXCMDBXRJEJV-BDAKNGLRSA-N 214.240 0.693 30 50 BCEA Cc1cc(N[C@@H]2CCNC[C@H]2O)nc(C)c1C#N 534633649 AOANPYALPWIPAI-VXGBXAGGSA-N 246.314 0.705 30 50 BCEA N/C(=N/OCc1ccccc1)c1nonc1N 13152499 FTQOOUSCHVXMKQ-UHFFFAOYSA-N 233.231 0.489 30 50 BCEA CC(C)(C)CCN=C1N[C@@H]2COC[C@@H]2N1 1776003639 BUGXWLLFNKPUNG-DTORHVGOSA-N 211.309 0.739 30 50 BCEA N/C(CC(=O)NCCOc1ccccc1)=N/O 8649071 JPXGWPGBVJTBLQ-UHFFFAOYSA-N 237.259 0.318 30 50 BCEA C[C@H](O)CN1CCN([C@H](C)CC#N)C[C@@H]1C 247182614 NSDFZCDNIWSBSF-WOPDTQHZSA-N 225.336 0.675 30 50 BCEA Cc1ccnc2nc(C(=O)N(C)CC#N)nn12 700971332 HMCRKZQXVGOQMF-UHFFFAOYSA-N 230.231 0.028 30 50 BCEA N#Cc1c(O)[nH]c(=O)c2c1CCSC2 1857795645 ACMZNIMZURWNEK-UHFFFAOYSA-N 208.242 0.741 30 50 BCEA N#C[C@@H]1CN(C(=O)C2(O)CCC2)CCN1C1CC1 364321310 WNVBAMMMFCIREY-LLVKDONJSA-N 249.314 0.100 30 50 BCEA CCOC(=O)[C@@H]1C[C@@H]2O[C@H]2C[C@H]1C(=O)OCC 254490338 IYOROGQDQVJIGK-IMSYWVGJSA-N 242.271 0.906 30 50 BCEA CC(C)(C)OC(=O)N1CC[C@](N)(C#N)C1 77011693 NFLVTBMZGLRSPT-JTQLQIEISA-N 211.265 0.848 30 50 BCEA in-vitro CC#CC(=O)N(CCOC)[C@H]1CCO[C@@H]1C 1875363293 YTQHCIUHNZUJOJ-MNOVXSKESA-N 225.288 0.662 30 50 BCEA Cc1cc(C)nc(-n2ncc(C#N)c2N)n1 3185907 WQQKULDQYMETRA-UHFFFAOYSA-N 214.232 0.733 30 50 BCEA C#CC(=O)N(C)Cc1nccn1C(F)F 1119930076 YMVCSSRTSYLUEY-UHFFFAOYSA-N 213.187 0.870 30 50 BCEA N#CCN1C(=O)C2(OCCO2)c2ccccc21 8046818 XWXLVAKGUYQTHM-UHFFFAOYSA-N 230.223 0.756 30 50 BCEA COc1ccc([C@@H]2[C@H](C(N)=O)C2(C#N)C#N)cc1 42497 ULDLGWLCWYEEFD-GHMZBOCLSA-N 241.250 0.927 30 50 BCEA C=CCN(C)C(=O)NCC(=O)N1CCCCC1 153889893 OXCZVERTDMFYDY-UHFFFAOYSA-N 239.319 0.826 30 50 BCEA CC#CC(=O)N[C@@H]1CCO[C@@H](c2cnn(C)c2)C1 1346478294 ROAZWXRSPVYXOB-VXGBXAGGSA-N 247.298 0.780 30 50 BCEA COc1cc(/C=N/NS(C)(=O)=O)ccc1O 280638 HJBMCCWDKMKKQS-UXBLZVDNSA-N 244.272 0.284 30 50 BCEA C=CCNC(=O)c1nn(C)c(=O)c2ccccc12 3333619 LRTLVJDWLYPLBU-UHFFFAOYSA-N 243.266 0.849 30 50 BCEA C#CCNCC(=O)NCC[C@@H]1CCCCO1 224063331 NRRAVICXZMCZQX-NSHDSACASA-N 224.304 0.285 30 50 BCEA O=C1CN(/N=C/c2ccccc2)C(=O)N1 334335 PEVLAELZNUZRPV-IZZDOVSWSA-N 203.201 0.572 30 50 BCEA in-vitro CCOc1cc(/C=N/n2nnnc2N)ccc1O 28011 VQHUAVVKXJVLAS-WUXMJOGZSA-N 248.246 0.242 30 50 BCEA CN1CC[C@@H](Nc2nccnc2C#N)CC1=O 170088678 JWYQTUYTKXVJJO-MRVPVSSYSA-N 231.259 0.381 30 50 BCEA C=CCCS(=O)(=O)NC1(CN)CCCC1 195544522 FNCZUUWDKJPAOD-UHFFFAOYSA-N 232.349 0.753 30 50 BCEA N#Cc1ccc([C@@H]2COCC(=O)N2)cc1 238621430 MDDAVJJHQXALJN-JTQLQIEISA-N 202.213 0.746 30 50 BCEA in-vitro Cc1ccc(C(=O)C[n+]2nc(C)n(N)c2C)cc1 3209342 UKCYLPCSUSATLQ-UHFFFAOYSA-N 245.306 0.693 30 50 BCEA Nn1cnnc1N/N=C/c1ccc(F)cc1 4954426 QHHVRUPJXYJNDB-LFYBBSHMSA-N 220.211 0.577 30 50 BCEA C#CCNS(=O)(=O)c1ccc(OC)cc1 8225210 WLJHIFZTPHLHRF-UHFFFAOYSA-N 225.269 0.607 30 50 BCEA C/N=C(/NCc1ccco1)NCC(F)(F)CO 184815438 OCXPDCHRTVOIRO-UHFFFAOYSA-N 247.245 0.572 30 50 BCEA COc1ccc2c(c1)O[C@@H](O)C(=O)N2O 2018620 GDNZNIJPBQATCZ-SECBINFHSA-N 211.173 0.128 30 50 BCEA endogenous,world CN(C)C1CN(C(=O)Cc2ccc(C#N)cc2)C1 270884760 ZGBDNWPXPHWEOU-UHFFFAOYSA-N 243.310 0.873 30 50 BCEA CC(C)(S)C(=O)N[C@H](CS)C(=O)O 3871785 VUAFHZCUKUDDBC-SCSAIBSYSA-N 223.319 0.194 30 50 BCEA in-man N#Cc1ccccc1OC[C@H]1CNCCO1 70649772 BIKBAMWWWMWQRJ-LLVKDONJSA-N 218.256 0.925 30 50 BCEA CCN(CCOCCO)c1ccc(C#N)nc1 225699146 HJARJRGOJQBDTE-UHFFFAOYSA-N 235.287 0.788 30 50 BCEA CC#CC(=O)NCCN1CCOC[C@@H]1CC 874706369 OSXXMOYAFWMGPF-NSHDSACASA-N 224.304 0.237 30 50 BCEA N#CCNC(=O)Cn1ccc2ccccc2c1=O 335734445 RNXAMCCMPUPWAF-UHFFFAOYSA-N 241.250 0.641 30 50 BCEA N#CCNC(=O)c1ccc(-n2cnnc2)cc1 339922195 FJCKNWCXAHPKTA-UHFFFAOYSA-N 227.227 0.521 30 50 BCEA Cc1cc(=O)[nH]c(/N=C(/N)NCc2ccco2)n1 20019178 XHJCTYOXAVBKRW-UHFFFAOYSA-N 247.258 0.407 30 50 BCEA CC1(C)CC(=O)C(=CNC(N)=O)C(=O)C1 449991 NCLOKTVOASLPLI-UHFFFAOYSA-N 210.233 0.497 30 50 BCEA N#Cc1ccc(N2CCC[C@](O)(C(N)=O)C2)cc1 284751045 XOVQVZCPDWGGIF-CYBMUJFWSA-N 245.282 0.375 30 50 BCEA Cn1cc(CN2C[C@@H](F)C[C@H]2CO)cc1C#N 335716998 NZENSYJTFDXBKH-JQWIXIFHSA-N 237.278 0.801 30 50 BCEA N=C(N)N/C(N)=N\c1cccc(Cl)c1F 2243312 FEIQWXUHDJVXRB-UHFFFAOYSA-N 229.646 0.908 30 50 BCEA CCOC(=O)NC(=O)[C@@H](C#N)/C=N/OC 4039671 AXOYXSBGRJDLAN-UEEORIODSA-N 213.193 0.031 30 50 BCEA C#CC(C)(C)N(C)S(=O)(=O)c1cnn(C)c1 192851704 PVGMDDAAUWTXSH-UHFFFAOYSA-N 241.316 0.452 30 50 BCEA CCOC(=O)c1cnn2ccc(C#N)nc12 328579556 OWASETHGWNBXBJ-UHFFFAOYSA-N 216.200 0.778 30 50 BCEA CO[C@@H]1C[C@@H](CO)N(c2cc(C#N)cc(C)n2)C1 310851111 MDPJCDUYSUDEBM-NWDGAFQWSA-N 247.298 0.848 30 50 BCEA CN1CCN(Cc2cccc(C#N)c2)[C@@H](CO)C1 585117216 VEAVGKQCXZCOHJ-CQSZACIVSA-N 245.326 0.667 30 50 BCEA COc1cc(F)cc(NCC(=O)NCC#N)c1 128504764 IBRDKBIRXZAPNJ-UHFFFAOYSA-N 237.234 0.886 30 50 BCEA N/C(Cc1cccc(C/C(N)=N\O)c1)=N\O 16082784 ADKBSRANTRLSTM-UHFFFAOYSA-N 222.248 0.264 30 50 BCEA C[C@@H]1CN(c2ccnc(C#N)c2)CC(=O)N1C 286606591 XZMCJEPXKWCBEG-SECBINFHSA-N 230.271 0.620 30 50 BCEA N#Cc1nn(C(=O)c2ccccc2)c(N)c1C#N 521994 UQWDIGVBCSPLAK-UHFFFAOYSA-N 237.222 0.897 30 50 BCEA C(=N/Nc1nnn[nH]1)\c1ccc2c(c1)OCO2 4996148 OOCUUFTWZQLWKW-ONNFQVAWSA-N 232.203 0.374 30 50 BCEA N#Cc1ccc(N2CCC[C@@H](C(N)=O)C2)cn1 149328802 KZCMFTOJWKZRKZ-SECBINFHSA-N 230.271 0.655 30 50 BCEA CC1(C)OB(CN2CCOCC2)OC1(C)C 170008921 SULANVZCNXJDKS-UHFFFAOYSA-N 227.113 0.950 30 50 BCEA in-vitro C[C@H]1CN(c2ccc(C#N)nc2)C[C@H](CO)O1 299949333 DFGGOGPMNXNECU-JOYOIKCWSA-N 233.271 0.539 30 50 BCEA CC#CC(=O)NC[C@@H]1CC(F)(F)CO1 1875369978 UHYPMACGSZRNJH-ZETCQYMHSA-N 203.188 0.550 30 50 BCEA O=C1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)N1 7997568 NXFQHRVNIOXGAQ-OQFOIZHKSA-N 238.159 0.074 30 50 BCEA fda C#C[C@H](C)NS(=O)(=O)CCCC#N 193525224 HNNDXXWUBSHJLL-QMMMGPOBSA-N 200.263 0.231 30 50 BCEA COC[C@@](C)(C#N)NC(=O)c1ccco1 268657343 SXUKLZHGEJDRQL-SNVBAGLBSA-N 208.217 0.938 30 50 BCEA N#Cc1c[nH]c(=NCC[C@H]2CCCOC2)nc1N 534629398 JKBNASFDYASBLA-SECBINFHSA-N 247.302 0.581 30 50 BCEA CC1(C)OB(CS(C)(=O)=O)OC1(C)C 1775954879 RRWOVQGSHFWMNG-UHFFFAOYSA-N 220.099 0.662 30 50 BCEA N#C[C@@H](c1cccnc1)N1CCOCC1 19796399 SFXNZFATUMWBHR-NSHDSACASA-N 203.245 0.978 30 50 BCEA in-vitro C#CCN(C)CC(=O)Nc1cc(C)no1 192219521 QHJKYVHSNORPIR-UHFFFAOYSA-N 207.233 0.487 30 50 BCEA C=C[C@@](C)(O)C(=O)N1CC[C@@H](COCC)C1 408523192 PPMLYYUDMVJRBK-ZYHUDNBSSA-N 227.304 0.808 30 50 BCEA C#CC(=O)N[C@H]1CC(=O)N(Cc2ccccc2)C1 1775995874 XZRFQBGVMSWMCY-LBPRGKRZSA-N 242.278 0.537 30 50 BCEA CC#CC(=O)N[C@H](C(N)=O)c1ccccc1F 1875363141 USOGBPIPLNCUSW-NSHDSACASA-N 234.230 0.492 30 50 BCEA O=C(O)[C@H](CO)/N=C(\O)OCc1ccccc1 82067921 GNIDSOFZAKMQAO-VIFPVBQESA-N 239.227 0.563 30 50 BCEA in-vitro C=CCCS(=O)(=O)N[C@H]1C=C[C@@H](C(=O)O)C1 275074594 XLDITVMRLJNHLG-BDAKNGLRSA-N 245.300 0.511 30 50 BCEA CN1CCN(C(=O)c2ccc(C#N)cc2)CC1 3306773 LROHRAWHVXIYAH-UHFFFAOYSA-N 229.283 0.946 30 50 BCEA in-vitro C=CCN(C(=O)/C=C/C(=O)N(C)C)C1CC1 1137814555 HCLGZIKNBDMSGW-BQYQJAHWSA-N 222.288 0.808 30 50 BCEA N#CCNC(=O)c1cccc2nc[nH]c12 336387465 ZSRJJBPEUNSNDG-UHFFFAOYSA-N 200.201 0.816 30 50 BCEA COc1ccccc1/C(O)=N/c1nn[nH]n1 8495744 ATALZUCFEBUDEM-UHFFFAOYSA-N 219.204 0.845 30 50 BCEA N#C[C@H]1CCCN(c2ncccc2C(N)=O)C1 32534885 KPMSQGMJRGOEJY-SECBINFHSA-N 230.271 0.920 30 50 BCEA C#CC[C@H](CO)NC(=O)c1cccc(OC)c1 408517164 ANJVQHMXAHPAAX-LLVKDONJSA-N 233.267 0.809 30 50 BCEA Cc1cc(N[C@H]2CNCC[C@H]2O)nc(C)c1C#N 534667824 YAJVHFLTGOPZHX-NWDGAFQWSA-N 246.314 0.705 30 50 BCEA C[C@@]12CCCC[C@@H]1N(O)C(=O)C(=O)N2O 3876703 RGABPWWTSWRCKN-IMTBSYHQSA-N 214.221 0.137 30 50 BCEA O=C(/C=C/c1cc[n+]([O-])cc1)c1cc[n+]([O-])cc1 25665264 JQFANFKVQARREA-OWOJBTEDSA-N 242.234 0.850 30 50 BCEA C=CCCS(=O)(=O)N1CCCCO1 190795139 YTPOAZDADWFALC-UHFFFAOYSA-N 205.279 0.920 30 50 BCEA NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1 967470 XWUHTDIIQSYUDH-FPYGCLRLSA-N 214.206 0.355 30 50 BCEA C#CCO[C@]1(C)CO[C@](C)(OCC#C)CO1 2226329 VYPPGCFOANLYMH-RYUDHWBXSA-N 224.256 0.765 30 50 BCEA C#CCNCC(=O)NCC[C@H]1CCCCO1 224063390 NRRAVICXZMCZQX-LLVKDONJSA-N 224.304 0.285 30 50 BCEA CCNC(=NC[C@H](C)COC)NCC 195523286 NDVRCJBWDGHVJK-VIFPVBQESA-N 201.314 0.844 30 50 BCEA O=[N+]([O-])c1cccc(B2OCCCO2)c1 195775465 KQUHPUDVXJTDHA-UHFFFAOYSA-N 206.994 0.727 30 50 BCEA O=C(NCCCO)c1ccc(/C=N/O)nc1 18161652 AGMQETYFCDWEEJ-NTUHNPAUSA-N 223.232 0.002 30 50 BCEA O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 113418 PLHJDBGFXBMTGZ-WEVVVXLNSA-N 225.160 0.974 30 50 BCEA endogenous,world CN(C)c1nc(SCC#N)nc(N(C)C)n1 2857235 BFSMHWBXWSETSF-UHFFFAOYSA-N 238.320 0.619 30 50 BCEA C=CCC[C@@H](O)CN1CC(=O)N(C2CC2)C1 279095960 IVPHONHANSVGGJ-LLVKDONJSA-N 224.304 0.578 30 50 BCEA CCn1cc(CN2C[C@H](O)[C@@H](OC)C2)cc1C#N 584901692 XHERPOOLCITZGM-STQMWFEESA-N 249.314 0.571 30 50 BCEA O=[N+]([O-])c1ccc(/C=N/Nc2nnn[nH]2)cc1 3897269 NJRKWLITLCSKER-WEVVVXLNSA-N 233.191 0.554 30 50 BCEA CCN(C)c1ccc(C=Nn2nnnc2N)cc1 239135321 LBMZEIPRUNRSFQ-UHFFFAOYSA-N 245.290 0.594 30 50 BCEA N#CC1(C#N)[C@H](c2ccccc2)[C@H]1C(N)=O 49842 RRTNUKSUIMWGRX-ZJUUUORDSA-N 211.224 0.919 30 50 BCEA CC(C)(C)OC(=O)N1CC(=O)[C@H](C#N)C1 4241114 RKUQLKRPWWYRIG-SSDOTTSWSA-N 210.233 0.946 30 50 BCEA CC(C)(C)[C@H](C#N)NC(=O)CCc1cnn[nH]1 601283801 BRUBFHXPQDMVKU-VIFPVBQESA-N 235.291 0.792 30 50 BCEA C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O 3830347 UZVHFVZFNXBMQJ-UHFFFAOYSA-N 224.260 0.961 30 50 BCEA biogenic,fda COC(=O)c1ccc2oc(=O)n(CC#N)c2c1 40546192 QPPDFMRRGSJBPO-UHFFFAOYSA-N 232.195 0.905 30 50 BCEA CSC(=S)N[C@@H]1CC[S@@+](=O)(O)C1 334158625 XSTZBKRQEWHGCT-RXMQYKEDSA-P 226.368 0.969 30 50 BCEA CC#CC(=O)NC[C@H]1CCC(F)(F)C(=O)N1 1875370366 MFJPMLKCBWXRPF-SSDOTTSWSA-N 230.214 0.040 30 50 BCEA CC#CC(=O)NC1(c2ccnc(C)n2)CC1 1875379832 XVJHCFICGDBWRV-UHFFFAOYSA-N 215.256 0.914 30 50 BCEA C#C[C@H](C[C@@H]1CCOC1)NC(=O)C#CC 1875370244 HMWYUOOTYWUZAH-WDEREUQCSA-N 205.257 0.554 30 50 BCEA O=C1C[C@H](C/N=C(/O)c2cnn[nH]2)CN1C1CC1 329533160 XTENUMXSDLWCMU-SSDOTTSWSA-N 249.274 0.120 30 50 BCEA COC(=O)C(C(=O)OC)c1cccnc1C#N 1772574290 BXIAASSGRFMSMG-UHFFFAOYSA-N 234.211 0.383 30 50 BCEA CCOC(=O)/C(=N\OC)[C@@H](O)C(F)(F)F 5709134 ROLZTCLDNHBPTL-VLFGQTFFSA-N 229.154 0.475 30 50 BCEA CCOC(=O)CN/C=C/C(=O)C(F)(F)F 4529994 VESXYTGRKBVBQB-ONEGZZNKSA-N 225.166 0.784 30 50 BCEA CC#CC(=O)NCCN1CC=C(C)CC1 1875363166 XJBALYXAGCATCV-UHFFFAOYSA-N 206.289 0.778 30 50 BCEA CC#CC(=O)NCC[C@H]1CC(C)(C)NC1=O 1875370527 SDKTUESEWQSWGW-VIFPVBQESA-N 222.288 0.431 30 50 BCEA C#CCNC(=O)Cc1ccc([N+](=O)[O-])cc1 32504211 PFEMWFSXXRTNBF-UHFFFAOYSA-N 218.212 0.887 30 50 BCEA NS(=O)(=O)c1sccc1/C=N/O 106306146 WAXNGZYUHUBECT-XVNBXDOJSA-N 206.248 0.204 30 50 BCEA COC(=O)N[C@@H](C#C[Si](C)(C)C)C(=O)OC 196437165 HNWVYLQVRHSTQV-QMMMGPOBSA-N 243.335 0.765 30 50 BCEA O=C1c2ccccc2C(=O)[C@H](O)[C@@H]1[N+](=O)[O-] 101172562 ALDZRFOYBYDKOS-GMSGAONNSA-N 221.168 0.072 30 50 BCEA CCCN1CCC(NC(=O)CC#N)CC1 4271641 QSOBBXNLDMDIAQ-UHFFFAOYSA-N 209.293 0.891 30 50 BCEA N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C12CCCCC2 1678368 YDDZHTSOBDNNMZ-IUCAKERBSA-N 231.255 0.873 30 50 BCEA in-vitro CCOC(=O)Cn1cc(C#N)c([N+](=O)[O-])n1 4811216 FZBWYRAIGIHQLZ-UHFFFAOYSA-N 224.176 0.226 30 50 BCEA OCC#CCSc1ncnc2nc[nH]c12 8715632 SGTPHYCOZVQUCR-UHFFFAOYSA-N 220.257 0.441 30 50 BCEA biogenic Cc1n[nH]c(=S)n(/N=C/c2ccccn2)c1=O 100286275 DZGPDZUPTNJICG-WUXMJOGZSA-N 247.283 0.887 30 50 BCEA C#CC(=O)N[C@@H]1CC(=O)N(Cc2ccccc2)C1 1775995872 XZRFQBGVMSWMCY-GFCCVEGCSA-N 242.278 0.537 30 50 BCEA N#CCN[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 100560596 QJXCRJUNINNCNL-SNVBAGLBSA-N 247.229 0.571 30 50 BCEA C=CCOC(=O)NCCCC[C@@H](N)C(=O)O 2045132 JMZPOGGPUVRZMI-MRVPVSSYSA-N 230.264 0.481 30 50 BCEA biogenic,in-vitro CC1(C)OB(c2cnn(CC#N)c2)OC1(C)C 170028940 LBHVFQPLKQHEQF-UHFFFAOYSA-N 233.080 0.706 30 50 BCEA in-vitro CN1CCC(CNC(=O)c2ccc(C#N)[nH]2)CC1 121378730 TXOIUNAXGZMGBW-UHFFFAOYSA-N 246.314 0.958 30 50 BCEA O=C(O)C[C@]1(C(F)(F)F)CC(=O)N(O)C1 1775955442 SXXFSMGLMHKZBJ-ZCFIWIBFSA-N 227.138 0.631 30 50 BCEA Cn1ncc(C#N)c1/N=C/N1CCOCC1 101063532 WBEWOQUVJMYNNL-XYOKQWHBSA-N 219.248 0.284 30 50 BCEA N#CC#Cc1ccc(N2C(=O)C=CC2=O)cc1 257354864 CHKKXKRQICWZFF-UHFFFAOYSA-N 222.203 0.991 30 50 BCEA C#CCNS(=O)(=O)c1ccc(C)cc1 2566486 KZFGYFVUSPCRSG-UHFFFAOYSA-N 209.270 0.907 30 50 BCEA in-vitro N#C[C@@H]1CCCN(C(=O)CCCn2cncn2)C1 219307341 RRKSSTZHYLWAAP-NSHDSACASA-N 247.302 0.820 30 50 BCEA O=C(NOC(=O)C(F)(F)F)C(F)(F)F 4240915 CYSAMXITKBXZOP-UHFFFAOYSA-N 225.044 0.685 30 50 BCEA N/C(=N/OC(=O)[C@H]1CCCO1)c1cccnc1 5094513 YOQZDXCVZUFJHS-SECBINFHSA-N 235.243 0.424 30 50 BCEA COc1ccc(/C(O)=N/c2nn[nH]n2)c(OC)c1 8472993 ZMNLQSLWMRNBIC-UHFFFAOYSA-N 249.230 0.853 30 50 BCEA C#C[C@H](CNC(=O)OCC)N1CCOCC1 22015492 CGZSRXYQRLGOKI-SNVBAGLBSA-N 226.276 0.067 30 50 BCEA C[C@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@H](CO)O1 190829120 RPDVNBXJJMGUIO-WCBMZHEXSA-N 249.270 0.108 30 50 BCEA Cc1cc(O)nc(C(=O)N[C@@H](C)C#N)c1 330601355 VSRWAHQDHBRWDJ-ZETCQYMHSA-N 205.217 0.738 30 50 BCEA CC#CC(=O)N[C@@H]1C(=O)NCC1(CC)CC 886727036 ZHNBHIIGVKUIIJ-SNVBAGLBSA-N 222.288 0.431 30 50 BCEA CCOC(=O)/C(C(=O)c1ccccc1)=C(/N)NC 101010941 JIXQGXBWLUGLQE-BENRWUELSA-N 248.282 0.822 30 50 BCEA N#CC1CN(C(=O)CCCn2cccn2)C1 817546600 LBDQALXUVJDWOB-UHFFFAOYSA-N 218.260 0.645 30 50 BCEA C#CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O 35963037 NFJGVLNEGPVSTA-QMMMGPOBSA-N 243.259 0.614 30 50 BCEA O/C(=N/Cc1nccs1)N[C@@H]1[C@H]2COC[C@H]21 329976623 YVOGRJVSAZJOMO-QMSLJYSESA-N 239.300 0.792 30 50 BCEA CC#CC(=O)N[C@@H](C(=O)OC)C1(C)CC1 1875367927 ZZFNCQYLBANCQR-VIFPVBQESA-N 209.245 0.468 30 50 BCEA COC(=O)/C(C(C)=O)=C(\C=C\N(C)C)N(C)C 18212538 SFNDNKOGIYSSQY-ZDVGBALWSA-N 240.303 0.639 30 50 BCEA C=CCN1CCN(C(=O)[C@H]2CCCO2)CC1 20160883 OAUWUTBINZOWFU-LLVKDONJSA-N 224.304 0.496 30 50 BCEA CN1CCN(c2ccc(C#N)nc2)CC1 113215218 IDJQEWVOVVIDNV-UHFFFAOYSA-N 202.261 0.705 30 50 BCEA C=CCNC(=O)C(=O)Nc1ccccc1OC 2900945 ANECRYIZLUSQEH-UHFFFAOYSA-N 234.255 0.936 30 50 BCEA CN/C(N)=N/C[C@@H]1Cc2ccccc2N(C)C1 241707066 QMICLRWNQGQMRR-JTQLQIEISA-N 232.331 0.829 30 50 BCEA C#CC[C@H](NC(=O)C[C@H]1CCCCO1)C(=O)O 149824335 IDMCRTSWFWJFHL-ZJUUUORDSA-N 239.271 0.538 30 50 BCEA C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 2379465 AMKHAJIFPHJYMH-SSDOTTSWSA-N 213.233 0.988 30 50 BCEA in-vitro N#CCn1nnc(-c2ccc3c(c2)OCO3)n1 350601 YNIYVBDDGBMJLY-UHFFFAOYSA-N 229.199 0.592 30 50 BCEA C#CCN(C)C(=O)CCCN1CCCCC1=O 820363151 JBBKMNBJKPUMBC-UHFFFAOYSA-N 236.315 0.871 30 50 BCEA COC(=O)c1ccc(/C=N/n2cnnc2)cc1 229061 WISOKZZHJRDWDF-MKMNVTDBSA-N 230.227 0.947 30 50 BCEA CC1(C)OB(c2c(O)ccnc2O)OC1(C)C 170006888 XSBQZOMJWVCVBD-UHFFFAOYSA-N 237.064 0.792 30 50 BCEA N#Cc1ccc(C(=O)N2CC3(CNC3)C2)c(F)c1 1857689205 IWNOAZTZIXNOTL-UHFFFAOYSA-N 245.257 0.743 30 50 BCEA CNC(=O)O/N=C(\SC)C(=O)N(C)C 1590889 KZAUOCCYDRDERY-UITAMQMPSA-N 219.266 0.107 30 50 BCEA in-vitro N#C/C(=N\OCC(N)=O)c1ccccc1 4718101 TZZUEDDGCGIIBG-UKTHLTGXSA-N 203.201 0.416 30 50 BCEA CN1C[C@H](CN(C)c2cccc(C#N)n2)CC1=O 670468893 ASUIVXFFZNTSTH-JTQLQIEISA-N 244.298 0.868 30 50 BCEA CCOC(=O)[C@@H](C#N)CCCOC[C@H]1CO1 2894591 NSGBBYDDRSRPOC-ZJUUUORDSA-N 227.260 0.885 30 50 BCEA C=C/C(O)=N/CC1CN(S(C)(=O)=O)C1 328598758 OJJXCBQTLAVJOV-UHFFFAOYSA-N 218.278 0.020 30 50 BCEA C[S+](C)CC1=CC(=[N+]([O-])O)C=CC1=O 328579165 XJOZADHZFRPCBU-UHFFFAOYSA-N 214.266 0.270 30 50 BCEA N=C(N/N=C/c1ccccc1F)N[N+](=O)[O-] 247752 BKSGYDGWMMRDKY-VZUCSPMQSA-N 225.183 0.465 30 50 BCEA C#C[C@@H](NC(=O)N[C@H]1CCOC1)C(C)C 225563754 ZQPLCTCCCKFZRN-VHSXEESVSA-N 210.277 0.732 30 50 BCEA C=C(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C 380559 RSXQUXVNTVPOEE-UHFFFAOYSA-N 234.259 0.010 30 50 BCEA biogenic CN1CCN(/N=C2\C(=O)Nc3ccccc32)CC1 13775451 WWLDCSYUVRFJRB-UHFFFAOYSA-N 244.298 0.590 30 50 BCEA N/C(=N\O)[C@@H]1CC(=O)N(Cc2cccs2)C1 221629928 GBTUAOJCOHITCR-SSDOTTSWSA-N 239.300 0.843 30 50 BCEA CC#CC(=O)N1CCC[C@H](OC(=O)N(C)C)C1 296117427 PYURSGDMFJEKFW-JTQLQIEISA-N 238.287 0.699 30 50 BCEA C#C[C@]1(C=O)COCCN1C(=O)OC(C)(C)C 1875389818 MIJAJOKTCCTSRL-LBPRGKRZSA-N 239.271 0.825 30 50 BCEA N#CCNC(=O)Cn1cc2ccccc2n1 334639429 IRDRROHKVYWDEE-UHFFFAOYSA-N 214.228 0.676 30 50 BCEA CN1CC[C@H](Nc2nccnc2C#N)CC1=O 170088675 JWYQTUYTKXVJJO-QMMMGPOBSA-N 231.259 0.381 30 50 BCEA C/N=C(\N)N1CC[C@H](c2cnn(C)c2)C1 170652049 WVEQVYSQXYBDQJ-QMMMGPOBSA-N 207.281 0.154 30 50 BCEA Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 4867556 HNLKVFHRRQVMPH-UHFFFAOYSA-N 239.300 0.739 30 50 BCEA in-vitro CN1CCN(C)C1=NC[C@H]1CCSC1 1776003605 AIRVAYGHMHVQLK-SECBINFHSA-N 213.350 0.973 30 50 BCEA O=N[C@@H](CC(=O)c1ccc(O)cc1)C(=O)NO 71778750 DPDWNDGEFXYYMA-QMMMGPOBSA-N 238.199 0.605 30 50 BCEA C[C@H](O)CN(C)c1cnc(C#N)c([N+](=O)[O-])c1 170604157 SUHQZQKXOQKXGL-ZETCQYMHSA-N 236.231 0.678 30 50 BCEA CN1CCN(/N=C/c2ccc3c(c2)OCO3)CC1 2769297 FPEPXPHYMKIFAT-NTEUORMPSA-N 247.298 0.997 30 50 BCEA C=CCOC(=O)N1CCOC[C@@H]1OC 1592053687 DHJHUCZULXZGPJ-QMMMGPOBSA-N 201.222 0.614 30 50 BCEA CC#CC(=O)N1CC(=O)N(CCC(F)(F)F)C1 1569215394 KAEZTZXZNZAWCN-UHFFFAOYSA-N 248.204 0.590 30 50 BCEA CC#CC(=O)NCc1cc(C(=O)OC)c(C)n1C 921951045 HZYJDNMMERLPCR-UHFFFAOYSA-N 248.282 0.760 30 50 BCEA Cc1ccc(S(=O)(=O)ONCCN)cc1 2565003 RWUMUZOGZPNCIL-UHFFFAOYSA-N 230.289 0.164 30 50 BCEA in-vitro COCCNc1nonc1/C(Cl)=N/O 98181684 CJKQNSAIXIFSOF-UITAMQMPSA-N 220.616 0.503 30 50 BCEA Cc1snc(S(=O)(=O)CC#N)c1C#N 1399896 KXQWCFQKLYEPBK-UHFFFAOYSA-N 227.270 0.620 30 50 BCEA C=CCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 1604366 WOVNLQWKGISOPF-RKDXNWHRSA-N 209.245 0.956 30 50 BCEA C[C@H]1CN(/C=C2\C=CC=CC2=O)NC1=O 198509049 SXPYMESPAVHOEL-INTFFVIUSA-N 204.229 0.548 30 50 BCEA NC(N)=NC(=O)c1cc(Cl)ccc1O 4087174 OKQSPTMRQPLNGM-UHFFFAOYSA-N 213.624 0.459 30 50 BCEA O=C1C[C@@H](C/N=C(/O)c2cnn[nH]2)CN1C1CC1 329533161 XTENUMXSDLWCMU-ZETCQYMHSA-N 249.274 0.120 30 50 BCEA COCCOCCOCCOCCS 83253930 VXEBAWYHFQRROQ-UHFFFAOYSA-N 224.322 0.612 30 50 BCEA in-vitro CC#CCCSCc1nc(N)nc(N)n1 154921233 PUQDLZCNIXBCRS-UHFFFAOYSA-N 223.305 0.683 30 50 BCEA N/C(=N\O)[C@H]1CC(=O)N(Cc2ccccc2)C1 221629500 UYTXDUUVMWZNCC-JTQLQIEISA-N 233.271 0.782 30 50 BCEA C=C(CC)C(=O)N1CCN(C2CC2)C(=O)C1 952992077 ALFICEFCNWJGDO-UHFFFAOYSA-N 222.288 0.786 30 50 BCEA CC#CC(=O)NCC1CC(n2ccnc2)C1 1875379029 MFNKZMLPHVUYJE-UHFFFAOYSA-N 217.272 0.974 30 50 BCEA CS(=O)(=O)c1ccc(NC(=O)CC#N)cc1 19473090 IBLAREDBYJWPAJ-UHFFFAOYSA-N 238.268 0.942 30 50 BCEA C[C@H]1CN(C)C[C@H]1NS(=O)(=O)CCCC#N 257365892 AOALFMIDULUKRE-VHSXEESVSA-N 245.348 0.160 30 50 BCEA N#CCC(=O)N1CCN(c2cncc(F)c2)CC1 408522647 LCHYLDYSVRYOBE-UHFFFAOYSA-N 248.261 0.783 30 50 BCEA C[C@]12CCCC[C@@H]1N(O)C(=O)C(=O)N2O 3876705 RGABPWWTSWRCKN-RCOVLWMOSA-N 214.221 0.137 30 50 BCEA CC1(C)OB(c2cnc(O)c(C#N)c2)OC1(C)C 170003981 DLYXCAYNDWZOLW-UHFFFAOYSA-N 246.075 0.958 30 50 BCEA N#Cc1ccc(NC(=O)c2nc[nH]n2)cc1 5996742 KGUAOFTXRXRPIF-UHFFFAOYSA-N 213.200 0.929 30 50 BCEA CC(C)(C)OC(=O)N1CCOC[C@H]1C=O 43875594 MOLHQYMJBRBXAN-MRVPVSSYSA-N 215.249 0.821 30 50 BCEA in-vitro NC(N)=N/N=C/c1ccc2c(c1)OCO2 4592260 FVNHMHIVPIUGPW-UUILKARUSA-N 206.205 0.023 30 50 BCEA COc1ccccc1/C=N/N/C(N)=N\[N+](=O)[O-] 6485098 XCJCMGKNITUTBG-IZZDOVSWSA-N 237.219 0.125 30 50 BCEA CC#CCNC(=O)c1cccc(O)c1O 163277449 QRMKEHLFDNZVQV-UHFFFAOYSA-N 205.213 0.851 30 50 BCEA Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C=O 170005709 AMEIYOFJSKNQTQ-UHFFFAOYSA-N 236.080 0.532 30 50 BCEA N#Cc1cnc(NC(=O)[C@H]2CCOC2)s1 759626632 LDIWSTOVOAIHAN-LURJTMIESA-N 223.257 0.990 30 50 BCEA CCCC[n+]1cc(/N=C(\O)OC)on1 4142877 XYCFWFRRLXWCRJ-UHFFFAOYSA-O 200.218 0.954 30 50 BCEA N=C(N)N/C(N)=N/c1ccccc1Cl 16450314 MKWFJPZMYHPQIA-UHFFFAOYSA-N 211.656 0.769 30 50 BCEA in-vitro C=CCNC(=O)CN(CC)Cc1noc(C)n1 252485528 GXRGIKHYIHQKEL-UHFFFAOYSA-N 238.291 0.502 30 50 BCEA CC(=O)O[C@H](C)CC#CCN1CCOCC1 19595409 DERGOAAPVUIYMW-LLVKDONJSA-N 225.288 0.664 30 50 BCEA CN1CCN/C1=N\NCCc1ccccc1 96027919 PZJZHZHIMRWFIG-UHFFFAOYSA-N 218.304 0.625 30 50 BCEA N#Cc1c[nH]c(=NCC[C@@H]2CCCOC2)nc1N 534629399 JKBNASFDYASBLA-VIFPVBQESA-N 247.302 0.581 30 50 BCEA CN(CCc1cnccn1)c1cc(C#N)cnn1 596181425 BAQCMUJDEQKGBO-UHFFFAOYSA-N 240.270 0.817 30 50 BCEA CNc1nc(NC)nc(ON=C(C)C)n1 12379234 YMOKHRVBSCMNQP-UHFFFAOYSA-N 210.241 0.730 30 50 BCEA Cn1nnc(-c2ccccc2OC[C@@H]2CO2)n1 202906008 RJXRFVPNTLQJJL-QMMMGPOBSA-N 232.243 0.655 30 50 BCEA N#CC1CN(C(=O)CCCc2cn[nH]c2)C1 1857699710 WGMRDBBPBQVULY-UHFFFAOYSA-N 218.260 0.714 30 50 BCEA NC(=S)NN=Cc1ccc2c(c1)OCO2 8579344 XPZMHSMUMPMPMD-UHFFFAOYSA-N 223.257 0.582 30 50 BCEA CN1C[C@@H](CN(C)c2cccc(C#N)n2)CC1=O 670468894 ASUIVXFFZNTSTH-SNVBAGLBSA-N 244.298 0.868 30 50 BCEA C#CCNC(=O)N(C)CCOCC1CC1 86991711 ZRIFLLHHPQXVQA-UHFFFAOYSA-N 210.277 0.688 30 50 BCEA C#CCn1cc(CN=c2nc(C)[nH]s2)cn1 393801792 MIQFVSHEKDZMBP-UHFFFAOYSA-N 233.300 0.710 30 50 BCEA CC#CC(=O)N[C@@H]1C[C@@H](OCC)[C@]12CCCO2 801191340 AMDHLFJFVRDMAN-WZRBSPASSA-N 237.299 0.853 30 50 BCEA N=C(N/N=C/c1ccccc1)c1nonc1N 50904 URMIOOLFRZCCAL-AWNIVKPZSA-N 230.231 0.601 30 50 BCEA Cc1cc(C)nc(/N=C(\N)N2CCN(C)CC2)n1 19792282 UXQZKGLGWWCIOQ-UHFFFAOYSA-N 248.334 0.287 30 50 BCEA COCCCOCCC(=O)N=C1C[C@H](C)ON1 831398918 GZNZHDMZOJPDIT-VIFPVBQESA-N 244.291 0.668 30 50 BCEA C=CCCS(=O)(=O)NC[C@H]1CCCNC1 236654840 FJTMSDZFRAOZPJ-JTQLQIEISA-N 232.349 0.482 30 50 BCEA C#CC1CN(C(=O)[C@@H]2CCCN(C(=O)C=C)C2)C1 1875371874 ONBBIEUALGEACO-GFCCVEGCSA-N 246.310 0.503 30 50 BCEA C=CC(=O)N(CCC#N)C[C@@H]1CCOC1 328600710 ZBCMKXYJYVGXDB-JTQLQIEISA-N 208.261 0.951 30 50 BCEA CN1C[C@@H](Nc2ccc(C#N)nc2)CCC1=O 149422195 COPKJTWEMYLQQK-NSHDSACASA-N 230.271 0.986 30 50 BCEA COc1ccccc1/C=N/Nc1nc(=O)cn[nH]1 4158864 HDNSDIZMYBXLTL-WUXMJOGZSA-N 245.242 0.620 30 50 BCEA O=C(CC(F)(F)F)ON1C(=O)CCC1=O 100235223 MHXXDNMSJBMXNI-UHFFFAOYSA-N 225.122 0.546 30 50 BCEA CC#CC(=O)NCC(=O)NCc1ccccc1 801134095 WCYOEAYDWRDKPB-UHFFFAOYSA-N 230.267 0.442 30 50 BCEA CCn1cc(CN2CCCNC(=O)C2)cc1C#N 670457638 PZXNSNZOPAZWHJ-UHFFFAOYSA-N 246.314 0.702 30 50 BCEA CO[C@H]1COC[C@@H]1NC(=O)c1ccccc1C#N 824506889 ZDFINYVDFKZZSE-RYUDHWBXSA-N 246.266 0.702 30 50 BCEA C#CCOCCOCCOCCC(=O)OC 606303449 SDSYWBQIDUXXIQ-UHFFFAOYSA-N 230.260 0.233 30 50 BCEA C=CCN1CCC[C@H]1C(=O)NCCn1cncn1 534664008 PKWAWANYNDLSNH-NSHDSACASA-N 249.318 0.045 30 50 BCEA C=C1CC(CN=C2NC[C@H]3C[C@H](O)CN23)C1 1875280695 WXDATUXQGXLWEN-MNOVXSKESA-N 221.304 0.347 30 50 BCEA COC(=O)C[n+]1ccn2cccc2c1C 2810090 MGMCYDJNMSDDEA-UHFFFAOYSA-N 205.237 0.708 30 50 BCEA C#CCNCC(=O)NCCc1ccccc1OC 65434964 CLPAYINVLXMVPD-UHFFFAOYSA-N 246.310 0.577 30 50 BCEA CC#CCN1CCOC[C@H]1[C@@H]1CCCO1 367587534 SKOMDUNEKFISOU-RYUDHWBXSA-N 209.289 0.890 30 50 BCEA CC1(C)OB(c2c[nH]c(C(N)=O)c2)OC1(C)C 170005628 YNBSOYWWGHTAEO-UHFFFAOYSA-N 236.080 0.413 30 50 BCEA C[C@H]1C[C@@H](C)O[C@@H]1/C(O)=N/Cc1nc(O)n[nH]1 328651962 KDSQMIOYIKRMMN-BBVRLYRLSA-N 240.263 0.780 30 50 BCEA N/C(=N\O)[C@H]1CC(=O)N(Cc2cccs2)C1 221629993 GBTUAOJCOHITCR-ZETCQYMHSA-N 239.300 0.843 30 50 BCEA C#CC[N+](CC)(CC)CCCS(=O)(=O)O 3162879 XTPJLNSARGBDNC-UHFFFAOYSA-O 234.341 0.754 30 50 BCEA CCOC(=O)[C@@H](C#N)NC(=O)c1ccccc1 2352310 BWZGULCGNJTQMK-SNVBAGLBSA-N 232.239 0.872 30 50 BCEA CC(=O)/C=C(/N)Nc1nc(C)cc(C)n1 103874456 PXISSAFTUHECKQ-UITAMQMPSA-N 206.249 0.894 30 50 BCEA CCOC(=O)/C(=N\O)C(=O)C(F)(F)F 2173245 ZQBIGESTMJGOAX-KMKOMSMNSA-N 213.111 0.511 30 50 BCEA N#CCNC(=O)[C@H]1OCCc2ccccc21 158459645 NHEALSOVQNXNDH-NSHDSACASA-N 216.240 0.940 30 50 BCEA N/C(=N\OC(=O)Cc1ccccc1)c1ncon1 4087730 YQUDSSISBLLOLL-UHFFFAOYSA-N 246.226 0.476 30 50 BCEA COC(CNc1ncccc1C#N)OC 19797687 XLJDDFUVWHVSJT-UHFFFAOYSA-N 207.233 0.984 30 50 BCEA CC#CCN1CCC[C@@](O)(Cn2ccnn2)C1 284468014 DMCDAPHSVMKUCT-LBPRGKRZSA-N 234.303 0.128 30 50 BCEA N#CC1(C#N)[C@H](C(N)=O)[C@@H]1c1ccccc1 49841 RRTNUKSUIMWGRX-UWVGGRQHSA-N 211.224 0.919 30 50 BCEA C=CCNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 101260096 JCWBJQRQAYNXPR-XKNYDFJKSA-N 221.256 0.812 30 50 BCEA N#Cc1cc(C(=O)N2CCCOCC2)c[nH]1 408125078 VXQMASJYZSZXDW-UHFFFAOYSA-N 219.244 0.749 30 50 BCEA C=CC(=O)N1CCC2(CC1)C[C@]2(C#N)CO 1776005040 YRNGFLKVNSPPPF-LBPRGKRZSA-N 220.272 0.687 30 50 BCEA N#Cc1cccc(N2C[C@H](F)C[C@H]2C(N)=O)n1 284472327 DRNIUJPPBXAUKX-APPZFPTMSA-N 234.234 0.355 30 50 BCEA N#Cc1nccnc1N1CCC[C@@H](CC(N)=O)C1 610469430 OLSMRGMHJFJHNU-VIFPVBQESA-N 245.286 0.440 30 50 BCEA C#CCN(C)C(=O)c1ncncc1Cl 225636398 FOLMJEOWAIPTCY-UHFFFAOYSA-N 209.636 0.835 30 50 BCEA CS(=O)(=O)N(CCC#N)Cc1ccco1 2601096 BWYKXLGSHSBKKU-UHFFFAOYSA-N 228.273 0.955 30 50 BCEA CC#CC(=O)NC[C@@H]1CCN(CCOC)C1 1875363156 WDHQDHBBRVQXNF-NSHDSACASA-N 224.304 0.094 30 50 BCEA CNC(=O)O/N=C(\C)[C@H](C)S(C)(=O)=O 5734608 CTJBHIROCMPUKL-HOITVRGQSA-N 222.266 0.151 30 50 BCEA in-vitro CN(C)C(=O)CCC/N=C(\N)N(C)C1CC1 170594101 UUPFXKYGVRIGHP-UHFFFAOYSA-N 226.324 0.264 30 50 BCEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)Cc1nn[nH]n1 212441061 WURJRHFUHJJBFH-UWVGGRQHSA-N 247.302 0.864 30 50 BCEA Cc1ccc(/C=N/c2c(N)[nH]c(=O)[nH]c2=O)cc1 4651295 RFWZXVHRURITHJ-MKMNVTDBSA-N 244.254 0.704 30 50 BCEA N#Cc1cc2n(n1)CCN(C[C@@H]1CCOC1)C2 670446023 YJZCKJRNWQQVQS-JTQLQIEISA-N 232.287 0.607 30 50 BCEA C=CCSC[C@H](NC(C)=O)C(=O)O 5167324 LKRAEHUDIUJBSF-ZETCQYMHSA-N 203.263 0.495 30 50 BCEA biogenic,in-vitro N#C[C@]12C(=O)NC(=O)[C@]1(C#N)C21CCCCC1 100819660 LLBJVYQOGDETIQ-VXGBXAGGSA-N 229.239 0.627 30 50 BCEA CC1(C)[C@H]2CN(c3c(C#N)cnn3CCO)C[C@@H]21 1615054871 BLQAYUHZAWAZLM-QWRGUYRKSA-N 246.314 0.839 30 50 BCEA CN1C/C(=N/O)c2sccc2S1(=O)=O 100124755 PJVSHEYUKKVEEC-YVMONPNESA-N 232.286 0.561 30 50 BCEA Cc1ccc(C#N)c(N2CC[C@H](CO)[C@@H](O)C2)n1 72157294 HNGLWCYTSNJXNO-NEPJUHHUSA-N 247.298 0.441 30 50 BCEA N#Cc1ccnc(N2C[C@@H](F)C[C@H]2CO)c1 408034447 TZRIGCGBWCVWLK-UWVGGRQHSA-N 221.235 0.862 30 50 BCEA CCOC(=O)[C@H](C#N)CC(OC)OC 43214522 QFVOXVBEBBZZLJ-ZETCQYMHSA-N 201.222 0.698 30 50 BCEA in-vitro CCOC(=O)[C@@H](C#N)CC(OC)OC 43214523 QFVOXVBEBBZZLJ-SSDOTTSWSA-N 201.222 0.698 30 50 BCEA in-vitro O=C1C=CS(=O)(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]12 254743550 HCYFTSHSTLAQCI-MFDQJXRNSA-N 210.254 0.688 30 50 BCEA CCOC(=O)CC(=N)[C@H](C#N)C(=O)OCC 2036707 XBOMYZCTRIMBMW-ZETCQYMHSA-N 226.232 0.662 30 50 BCEA CCSc1nc2ncc(C#N)c(N)n2n1 9483771 HEHRIVAYWYGZHB-UHFFFAOYSA-N 220.261 0.690 30 50 BCEA N#CCNC(=O)c1[nH]nc2c1CCCC2 126767626 RYQSXUQFPHWWFX-UHFFFAOYSA-N 204.233 0.542 30 50 BCEA NNC(=S)N/N=C/c1cc(Cl)ccc1O 5713513 BVUKSTONIDEFRT-NYYWCZLTSA-N 244.707 0.717 30 50 BCEA OCC#CC1=CC[C@H]2C(C#CCO)=CC[C@@H]12 25721608 LCUWGYAVCDLNBN-KBPBESRZSA-N 214.264 0.870 30 50 BCEA CNC(=O)CCN(C)C(=O)c1cccc(C#N)c1 71552074 OXJPYSPVIWFJLJ-UHFFFAOYSA-N 245.282 0.766 30 50 BCEA CCOC(=O)/C(=N/O)c1csc(N)n1 96034863 BTEPYCPXBCCSDL-BJMVGYQFSA-N 215.234 0.467 30 50 BCEA in-vitro C=C(C)CN1CCN(CCn2cnnc2C)CC1 1506396725 JXMYDVIKVJDDSD-UHFFFAOYSA-N 249.362 0.780 30 50 BCEA C=CC[C@H](C(=O)OCC)C(=O)C(=O)OCC 2167643 UTKAKMZUQACWNX-QMMMGPOBSA-N 228.244 0.874 30 50 BCEA CN(C)S(=O)(=O)Cc1ccc(C#N)cc1 21008846 JSYGTIUQMVPZAG-UHFFFAOYSA-N 224.285 0.950 30 50 BCEA C=CCO[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@@H]12 36468142 AOZVMCIHJLAZBF-FBDQPXRJSA-N 244.287 0.815 30 50 BCEA in-vitro O=N[C@@H](CC(=O)Cc1ccccc1)C(=O)NO 71778748 YAEGECICVQKFDA-JTQLQIEISA-N 236.227 0.829 30 50 BCEA CC1(C)[C@@]2(C#N)C[C@@]1(C#N)C(=O)NC2=O 101015136 UGIVUHQOHLFAHW-NXEZZACHSA-N 203.201 0.093 30 50 BCEA CCOC(=O)/C(C(C)=O)=C(\N)C(F)(F)F 103542716 SFABRBCYMUWHHK-WAYWQWQTSA-N 225.166 0.914 30 50 BCEA C#CCN1CCC[C@H]1CN1CCOCC1 174023241 BSIRZBQDZOXOTE-LBPRGKRZSA-N 208.305 0.416 30 50 BCEA CN1C(=O)C[C@H](C(=O)NCC#N)c2ccccc21 368848941 CFCDNYPYWOABRJ-JTQLQIEISA-N 243.266 0.776 30 50 BCEA C=CCNC(=O)[C@@H](C)N1CCO[C@@H](CC)C1 229171589 GFNHZVQXVWNUHI-MNOVXSKESA-N 226.320 0.788 30 50 BCEA COc1ccc([C@H]2[C@H](C(N)=O)C2(C#N)C#N)cc1 42496 ULDLGWLCWYEEFD-WDEREUQCSA-N 241.250 0.927 30 50 BCEA CC#CC(=O)N(C)Cc1ccc2nn[nH]c2c1 1875376651 DYLRYHHCHCPJMH-UHFFFAOYSA-N 228.255 0.940 30 50 BCEA CC(C)(C)OC(=O)N1CC(=O)[C@@H](C#N)C1 4241109 RKUQLKRPWWYRIG-ZETCQYMHSA-N 210.233 0.946 30 50 BCEA CCOC(=O)/C(=N\OC)[C@H](O)C(F)(F)F 5709132 ROLZTCLDNHBPTL-GIGJDVHQSA-N 229.154 0.475 30 50 BCEA Cc1cc(NCCO)nc(NCCO)c1C#N 31490176 KJDUOAYSUMEGDN-UHFFFAOYSA-N 236.275 0.070 30 50 BCEA CN(C)c1ccc(/C=N/Nc2nn[nH]n2)cc1 6180653 VGXJMBOWJUVGBN-YRNVUSSQSA-N 231.263 0.712 30 50 BCEA C#CCN(C)C(=O)c1c(N)cccc1[N+](=O)[O-] 191102234 SSWDCXIUTGKMEZ-UHFFFAOYSA-N 233.227 0.882 30 50 BCEA N#Cc1ccc(N2C[C@H](F)C[C@H]2C(N)=O)nc1 284615438 RENOPEYSSLSWQY-BDAKNGLRSA-N 234.234 0.355 30 50 BCEA O=C1CS/C(=N\N=C\c2ccco2)N1 5635811 QDZWHNCXVHRCKP-RUDMXATFSA-N 209.230 0.833 30 50 BCEA C(=N\n1cnnc1)\c1ccc2c(c1)OCO2 31648249 JWJCLWJMCDPESU-PQMHYQBVSA-N 216.200 0.889 30 50 BCEA C[C@H](C#N)N1CCC(CNS(C)(=O)=O)CC1 242106273 WIHXALQSJGOJAA-SECBINFHSA-N 245.348 0.160 30 50 BCEA O=C(O)C1=C(Br)N[C-](F)C#C1 575445061 CUSLQTUSFXTJDA-UHFFFAOYSA-N 218.989 0.743 30 50 BCEA CC#CC(=O)N[C@@H]1CCCN(C(=O)C2CCC2)C1 1875382783 RHIZFAUPHXYSKW-GFCCVEGCSA-N 248.326 0.917 30 50 BCEA CC(C)(C)OC(=O)N1CCN[C@@H](C#N)C1 16697277 CBFXRUGJRMBDFG-QMMMGPOBSA-N 211.265 0.719 30 50 BCEA in-vitro CC#CC(=O)NC[C@@](C)(CC)N1CCOCC1 1875363020 PCTMYBKRMAUBQA-CYBMUJFWSA-N 238.331 0.627 30 50 BCEA Cn1nnc(NC(=O)c2ccc(C#N)cc2F)n1 532413 XIMYRGLARDSQQY-UHFFFAOYSA-N 246.205 0.473 30 50 BCEA C=CCn1c(SCc2cn[nH]c2)n[nH]c1=O 225696468 WJCLJUNDJUOKOE-UHFFFAOYSA-N 237.288 0.773 30 50 BCEA CCC#CCN1CCCn2nc(CO)cc2C1 217181451 QDTRLZWFBGXYAR-UHFFFAOYSA-N 233.315 0.995 30 50 BCEA C#CCN1CCN(C2CCOCC2)CC1 491751805 XJOHWUUFJYCZBY-UHFFFAOYSA-N 208.305 0.416 30 50 BCEA C#CCN(C)S(=O)(=O)c1ccc(C#N)nc1 167411632 CAOPKOYLHVVABB-UHFFFAOYSA-N 235.268 0.207 30 50 BCEA CC(C)(COC[C@@H]1CO1)COC[C@@H]1CO1 2017957 KUAUJXBLDYVELT-NXEZZACHSA-N 216.277 0.843 30 50 BCEA in-vitro O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\O 5771003 SYXCHNVOFSUQJI-UHFFFAOYSA-N 207.145 0.725 30 50 BCEA Cn1nccc1C#CCN1CCOCC1 22340772 RHHXXYNUKUVGIL-UHFFFAOYSA-N 205.261 0.104 30 50 BCEA C=CCC1(O)CN(C(=O)CCCOCC)C1 720932085 CDJQRDSSYFJGGM-UHFFFAOYSA-N 227.304 0.953 30 50 BCEA N#Cc1ccccc1CN1C[C@@H]2C[C@H]1C(=O)N2 1857712042 PKGQNGZBPXFYGW-RYUDHWBXSA-N 227.267 0.631 30 50 BCEA CC#CC(=O)NC[C@H]1CCN(CCOC)C1 1875363155 WDHQDHBBRVQXNF-LLVKDONJSA-N 224.304 0.094 30 50 BCEA C#CC(C)(C)NC(=O)CCC(=O)OCC 2513409 TYIWCBMCBMHHNC-UHFFFAOYSA-N 211.261 0.858 30 50 BCEA CN(C[C@H]1CCOC1)c1nc(=N)c(C#N)c[nH]1 670457452 MBKVHMQLDYVUGL-MRVPVSSYSA-N 233.275 0.234 30 50 BCEA C=CC(=O)NC1(C#N)CCN(CC)CC1 1875267078 TUEHBYNRQGCGCA-UHFFFAOYSA-N 207.277 0.667 30 50 BCEA Cc1ccc(CNC(=O)[C@H]2CO2)cc1C#N 1875373281 XLYOPQVQTFWYLJ-LLVKDONJSA-N 216.240 0.882 30 50 BCEA N#Cc1ccc(CN2CCNCC2)cc1 19803327 RPOOHOJBILYQET-UHFFFAOYSA-N 201.273 0.963 30 50 BCEA in-vitro N#Cc1ccc(CN2CC[C@@H](CO)[C@@H](O)C2)cc1 572038236 IPMTWRMWMONKJR-KBPBESRZSA-N 246.310 0.733 30 50 BCEA CC#CC(=O)NC[C@H](C)N1CCCCC1=O 801219717 NPBKZHOTFOSSHB-JTQLQIEISA-N 222.288 0.527 30 50 BCEA Cn1nc(CNC(=O)[C@@H]2CO2)c2ccccc21 1875372624 JUBGLFHUUHSFFX-NSHDSACASA-N 231.255 0.588 30 50 BCEA C=CCNC(=O)CCn1ccc([N+](=O)[O-])n1 2777971 PMKXPBGVWQAQJU-UHFFFAOYSA-N 224.220 0.484 30 50 BCEA Cn1c(=O)c2ccccc2n(CC#N)c1=O 40544926 JAEXJKAOSXCOIO-UHFFFAOYSA-N 215.212 0.224 30 50 BCEA N#C[C@@]12C(=O)NC(=O)[C@@]1(C#N)C21CCCCC1 100819663 LLBJVYQOGDETIQ-RYUDHWBXSA-N 229.239 0.627 30 50 BCEA CO[C@@]1(C(O)=Nc2nc(C)n(C)n2)CCOC1 329272217 JPANTXPZWSFHMG-JTQLQIEISA-N 240.263 0.517 30 50 BCEA CC(C)N1[C@H](C)C[C@@H](O)N1C(=O)CC#N 1196657 UFOXQZIOFDLSIE-PSASIEDQSA-N 211.265 0.465 30 50 BCEA Cc1n[nH]c(N/N=C/c2ccccc2O)nc1=O 9335031 WZKXIAKFAUWNDM-WUXMJOGZSA-N 245.242 0.625 30 50 BCEA CC1=CC(=O)CC(C)(C)[C@]12O[C@@H]2[C@@H](O)[C@H](C)O 299817614 LDFIUMMLDMSDPH-MGAJZRQESA-N 240.299 0.811 30 50 BCEA biogenic CCNC1=NN=C(/C(=N\OC)C(=O)O)CS1 13563735 HZXISCYMBJUSMV-WUXMJOGZSA-N 244.276 0.142 30 50 BCEA C=CCN1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@H]21 334158633 YKJZEOHVAHEYIR-RNFRBKRXSA-P 233.338 0.086 30 50 BCEA N=C(N/N=C/c1ccccc1O)c1nonc1N 4950822 AUZNLHHMEIQCHP-WLRTZDKTSA-N 246.230 0.306 30 50 BCEA CC1(C)CO[C@@](NN)(C(F)(F)F)CC1=NN 252679934 TXEJUMYLNCHJQX-SSDOTTSWSA-N 240.229 0.470 30 50 BCEA C=CCn1c(C)cc(=O)n(CC=C)c1=O 6069598 VOOOCUYBDURHQI-UHFFFAOYSA-N 206.245 0.690 30 50 BCEA CC#CC(=O)NC[C@@]1(O)C[C@H](OCC)C1(C)C 801224049 DDKWSQBTYBAGLC-GWCFXTLKSA-N 239.315 0.692 30 50 BCEA CC(C)C(=O)O/N=C(\N)c1ccncc1 4191636 CTVFFIJYPMJNBI-UHFFFAOYSA-N 207.233 0.901 30 50 BCEA C/C(=N\NC(=S)NCCO)c1cccnc1 4996915 BYPSCAZGUIOAPD-MDWZMJQESA-N 238.316 0.262 30 50 BCEA C=CC(=O)N(CCC#N)C[C@H]1CCOC1 328600711 ZBCMKXYJYVGXDB-SNVBAGLBSA-N 208.261 0.951 30 50 BCEA COC(=O)[C@@H](N)Cc1cccc(C#N)c1 39169185 MTEFGBPISYQHIK-JTQLQIEISA-N 204.229 0.601 30 50 BCEA COc1ccc(S(=O)(=O)NCC#N)cc1 2871018 HCDIYHATHKQRKE-UHFFFAOYSA-N 226.257 0.497 30 50 BCEA CC[C@]1(C)[C@@]2(C#N)C(N)=NC(OC)(OC)[C@]21C#N 13775379 WCKQQLMOCYKKAO-MXWKQRLJSA-N 248.286 0.754 30 50 BCEA COc1cccc(/C=N/NC(N)=S)c1 5236863 FRKKQKDSWAUADS-IZZDOVSWSA-N 209.274 0.862 30 50 BCEA N#Cc1ccccc1CN1C(=O)CNC1=O 9256657 CSMCQQCRZAHGAJ-UHFFFAOYSA-N 215.212 0.610 30 50 BCEA Cn1ncc(I)c1C#N 72339198 DMBVBDZEWDWKPQ-UHFFFAOYSA-N 233.012 0.896 30 50 BCEA in-vitro COC(=O)[C@@H](N)Cc1ccc(C#N)cc1 95640247 YQFIQNIOQYPOTP-JTQLQIEISA-N 204.229 0.601 30 50 BCEA C=CCn1c(=O)n(CCO)c(=O)c2ccccc21 170624533 ZVJOLPMAYMLSAH-UHFFFAOYSA-N 246.266 0.342 30 50 BCEA CC#CC(=O)NCCN1CCOCC1(C)C 801149793 CTXFRZVTAMXOIN-UHFFFAOYSA-N 224.304 0.237 30 50 BCEA Cc1ccn(CCNC(=O)c2cc(C#N)c[nH]2)n1 1857692885 YQNRNBVWOVFLCL-UHFFFAOYSA-N 243.270 0.821 30 50 BCEA C/N=C(/NC)NCc1ccc(NC(C)=O)nc1 849023824 YYKUTTWLIRGMDD-UHFFFAOYSA-N 235.291 0.335 30 50 BCEA C[C@@H](N/C=C1\C(=O)CNC1=O)c1ccccc1 100436509 JVVNYTFDUJVADS-MXFUOJGSSA-N 230.267 0.920 30 50 BCEA Cn1ncnc1CN(CCC#N)CC1CC1 177265827 PZXMCQBADGBSQF-UHFFFAOYSA-N 219.292 0.941 30 50 BCEA CCOC(=O)C[N+]1=C2SC=C(C)N2CC1 3133087 VDJHMXHIHDWJSZ-UHFFFAOYSA-N 227.309 0.842 30 50 BCEA Cc1c(/C(N)=N/O)nnn1Cc1cccc(F)c1 57352109 SLOJWTVYOUTCSH-UHFFFAOYSA-N 249.249 0.868 30 50 BCEA in-vitro CC#CC[C@@H]1NC(=O)[C@H](Cc2ccco2)NC1=O 1875308121 ZLHFUOXXQKOCMX-QWRGUYRKSA-N 246.266 0.219 30 50 BCEA CC#CC(=O)N[C@@H](C)[C@@H](C)n1cncn1 1875363160 WJGCLSCRFBIWCW-DTWKUNHWSA-N 206.249 0.367 30 50 BCEA CO[C@H](C)CC/N=C1/NC[C@H]2CCCN12 1776004766 WVYBQRSKKASQQQ-NXEZZACHSA-N 211.309 0.835 30 50 BCEA Cc1ccc(S(=O)(=O)OC[C@H](O)CO)cc1 2562402 DFQNMODTAFTGHS-SECBINFHSA-N 246.284 0.054 30 50 BCEA in-vitro COc1nccc(N2CCOC[C@@H](O)C2)c1C#N 77287727 ZILXKTXZYAYOJZ-VIFPVBQESA-N 249.270 0.159 30 50 BCEA CCO[C@@H]1C[C@](O)(CNC(=O)CC#N)C1(C)C 191759036 PIQXHKUSKRZROR-SKDRFNHKSA-N 240.303 0.582 30 50 BCEA C=CCOCC(=O)N1C[C@H](C)C[C@@H](C(=O)O)C1 263316985 IWTGMSYBJNPGFS-NXEZZACHSA-N 241.287 0.758 30 50 BCEA C#CCn1cc(CN(C)C(=O)C=C)cn1 1875366543 VLEDRPKXLDRLMA-UHFFFAOYSA-N 203.245 0.661 30 50 BCEA O=C1C=C(Nn2cnnc2)c2ccccc2C1=O 4719242 DWFKIQXGBPIMFR-UHFFFAOYSA-N 240.222 0.628 30 50 BCEA CN1CCN(c2ccc(N)cc2C#N)CC1 20103115 LAPZOCNBYMFZKO-UHFFFAOYSA-N 216.288 0.892 30 50 BCEA in-vitro CC(C)C12CN3CCN(CC(C3)/C1=N\O)C2 100437070 LMHINNNBCHWPEB-ACCUITESSA-N 223.320 0.720 30 50 BCEA Cn1nncc1/C(O)=N/[C@@H]1C[C@@H]2OCCC[C@@H]21 328694139 CTDRGMVHFCZNLH-MRTMQBJTSA-N 236.275 0.687 30 50 BCEA C=C[C@@H](C)[C@H](OCOCCOC)[C@@H]1O[C@H]1CO 71786713 MDNXFYGLCTXUKL-NOOOWODRSA-N 246.303 0.574 30 50 BCEA C[C@]1(C#N)CCCN(Cc2nc(C(N)=O)no2)C1 670433749 LITYWGCIFSLCPT-LLVKDONJSA-N 249.274 0.294 30 50 BCEA CO/N=C/C(=O)NOCc1cccc(C)n1 1875392227 PSOSPVSWANGGMN-IZZDOVSWSA-N 223.232 0.570 30 50 BCEA N#Cc1cccc(C[C@@H](N)CC(=O)O)c1 2385896 CSBSIUBNUHRWDO-SNVBAGLBSA-N 204.229 0.903 30 50 BCEA N#Cc1ccc(CNCCN2CCOCC2)cc1 19954404 IRLZRRJMDQHMIP-UHFFFAOYSA-N 245.326 0.980 30 50 BCEA C=CCS(=O)(=O)NC(=O)[C@@H]1CCCOCC1 408478970 FEXHFGCKZUSHKX-SECBINFHSA-N 247.316 0.435 30 50 BCEA C[C@]1(O)C[C@@H](N=c2cc[nH]c(C#N)c2)C1 582291238 OFVVVKUAKWILLH-PHIMTYICSA-N 203.245 0.700 30 50 BCEA CC1(C)OB(c2cncc(N)c2N)OC1(C)C 170006727 LQPCVBJBHZDDNZ-UHFFFAOYSA-N 235.096 0.545 30 50 BCEA CC1(C)CN(c2cnc(C#N)cn2)C[C@H]1O 279321061 CLRJOGSFBREJHD-SECBINFHSA-N 218.260 0.555 30 50 BCEA C=CCN(CC=C)CCCNC(=O)/C=N\O 5005502 HSPJATIFBPQPNE-RAXLEYEMSA-N 225.292 0.627 30 50 BCEA N#C[C@H](c1cccnc1)N1CCOCC1 19796398 SFXNZFATUMWBHR-LLVKDONJSA-N 203.245 0.978 30 50 BCEA in-vitro CC(C)(C)OC(=O)CC(=O)C[C@H](O)CC#N 33962014 CCQZKUWBWPJBPY-MRVPVSSYSA-N 227.260 0.952 30 50 BCEA in-vitro N#Cc1cccnc1N1C[C@@H](F)C[C@H]1CO 370385158 BSISIDSSMLGCBS-UWVGGRQHSA-N 221.235 0.862 30 50 BCEA C=CCNC(=O)C(=O)NCCCOC(C)C 1756115 VPFFLQMBRLWCOP-UHFFFAOYSA-N 228.292 0.220 30 50 BCEA COC(=O)c1cccc(C(=O)CC#N)n1 40449963 MKVNIIBUDQRNHR-UHFFFAOYSA-N 204.185 0.965 30 50 BCEA CC(C)(O)[C@H]1CCN(c2nc(=N)c(C#N)c[nH]2)C1 670457019 PMPHNSAIARYGRX-VIFPVBQESA-N 247.302 0.358 30 50 BCEA CC(C)(C)OC(=O)N[C@@H]1CC(=O)N(O)C1 1857783457 QISNLZJFWRJAPJ-ZCFIWIBFSA-N 216.237 0.501 30 50 BCEA C=CC(=O)N1CCC[C@@H](C#CC(=O)O)C1 1875369850 LZVKRJQHFHVQCD-VIFPVBQESA-N 207.229 0.499 30 50 BCEA Cc1nnc(CNC(=O)N2CCC(C#N)CC2)o1 426399432 QBCALPFPDAGBCV-UHFFFAOYSA-N 249.274 0.823 30 50 BCEA CC#CC(=O)NCc1cccc2nn[nH]c12 1875376831 JWLARJSZLNNDGQ-UHFFFAOYSA-N 214.228 0.597 30 50 BCEA CC#CC(=O)NCc1cnc(C)nc1O 1875363064 FDFBWMRITARMCY-UHFFFAOYSA-N 205.217 0.130 30 50 BCEA CCCO[C@@H]1NC(=N[N+](=O)[O-])N[C@H]1OCCC 2925232 IKJFTRORFYIHPY-YUMQZZPRSA-N 246.267 0.232 30 50 BCEA C[C@]1(C#N)CCCN(C(=O)CCn2cnnn2)C1 670456079 CPASUGPAHKNRQX-LLVKDONJSA-N 248.290 0.215 30 50 BCEA C=CCCn1cc(CNC(=O)C=C)nn1 1875375555 DLFZYRVKWZTFEG-UHFFFAOYSA-N 206.249 0.656 30 50 BCEA C#CC[C@H](O)CNC(=O)c1cccc(OC)c1 408517474 IVCBNLDEIDZAMA-NSHDSACASA-N 233.267 0.809 30 50 BCEA CN1CN/C(=N\[N+](=O)[O-])N(c2ccccc2)C1 4981482 QTOHNVGKCJENAX-UHFFFAOYSA-N 235.247 0.491 30 50 BCEA CC1(C)CC(=O)C(=CCNCCO)C(=O)C1 86016294 VJGSAOXEFXRXIO-UHFFFAOYSA-N 225.288 0.453 30 50 BCEA in-vitro Cc1cc(C#N)cc(C)c1CS(N)(=O)=O 669371552 GEVDLWZHFOUSMW-UHFFFAOYSA-N 224.285 0.964 30 50 BCEA C=C[C@@H]1[C@@H](N2CCOCC2)C(C)(C)S1(=O)=O 19300209 PPKQIZNQFPCWJI-NXEZZACHSA-N 245.344 0.449 30 50 BCEA CCOC(=O)[C@@](C#N)(NC(C)=O)[C@@H](C)CC=O 71773995 FPPGHGPYRIZEMB-KWQFWETISA-N 240.259 0.173 30 50 BCEA O/C(=N/C1CC1)N1CCc2cncnc2C1 329299711 VFDUMQWMHIALJG-UHFFFAOYSA-N 218.260 0.911 30 50 BCEA N#Cc1ccccc1C[C@@H](N)CC(=O)O 2385892 VAIQDFORVKLNPH-SNVBAGLBSA-N 204.229 0.903 30 50 BCEA N#CCN1C(=O)C(=O)N(Cc2ccccc2)C1=O 4042315 ARIHSFZUYJKOJD-UHFFFAOYSA-N 243.222 0.501 30 50 BCEA N#Cc1cc(CN2CCOCC2)c[nH]c1=O 238633322 XQPXVPCKMUFFBY-UHFFFAOYSA-N 219.244 0.079 30 50 BCEA C=CC[C@@]1(C(=O)O)CCCN(CCO)C1 91365133 VGUGNILGNQDFAV-LLVKDONJSA-N 213.277 0.722 30 50 BCEA N#Cc1ccc(N[C@H]2CNC(=O)C2)c(F)c1 225821648 ZZDZJAKKHUXUTP-MRVPVSSYSA-N 219.219 0.998 30 50 BCEA N#C[C@@]12O[C@@]1(C#N)C(=O)c1ccccc1C2=O 1763062 PIXGXELPSPIOBE-RYUDHWBXSA-N 224.175 0.621 30 50 BCEA C#C[C@@H](NC(=O)N[C@@H]1CCOC1)C(C)C 225563815 ZQPLCTCCCKFZRN-NXEZZACHSA-N 210.277 0.732 30 50 BCEA C#CCN(C)CC(=O)N1CCC(C)CC1 225402090 OKUBNZFVBGZSPV-UHFFFAOYSA-N 208.305 0.810 30 50 BCEA C=C(C)CN1CCN(C[C@@H]2[C@H]3CNC[C@H]32)CC1 952961495 OYKFKRDVXYQBRV-WDNDVIMCSA-N 235.375 0.646 30 50 BCEA CC[C@H](CO)NC=C1C(=O)CCCC1=O 100251178 DKMXYSWGZDUGSQ-MRVPVSSYSA-N 211.261 0.553 30 50 BCEA C=C(C)C(=O)OCCCS(=O)(=O)O 2539304 KFNGWPXYNSJXOP-UHFFFAOYSA-N 208.235 0.384 30 50 BCEA in-vitro N/C(=N\O)[C@@H]1CC(=O)N(c2ccccc2)C1 221628760 UYEUKGSMKHUITP-MRVPVSSYSA-N 219.244 0.786 30 50 BCEA C#C[C@@H](C)NS(=O)(=O)c1ccccc1 167060045 NZZYODGXHPPTNL-SECBINFHSA-N 209.270 0.987 30 50 BCEA COC[C@H]1CN/C(=N/Cc2ccccc2)N1 1775997745 KVAPFVMUXUKIGG-LLVKDONJSA-N 219.288 0.750 30 50 BCEA CNC(=O)ON=CC(C)(C)[S@@](C)=O 255201207 BXPMAGSOWXBZHS-CYBMUJFWSA-N 206.267 0.485 30 50 BCEA CCSCCN1CCN(C(=O)CC#N)CC1 577526670 ISXWEHABGQYQMA-UHFFFAOYSA-N 241.360 0.797 30 50 BCEA CCc1nc(C#N)cc(N[C@H](C)C2(CO)CC2)n1 585098960 WIVPXULOVQXQRC-SECBINFHSA-N 246.314 1.484 30 50 BCEA CNC(=O)O/N=C(\C)[C@@H](C)S(C)(=O)=O 5751050 CTJBHIROCMPUKL-KCXGFMAWSA-N 222.266 0.151 30 50 BCEA in-vitro CN(C)[C@H]1CN(c2ncccc2C#N)C[C@@H]1O 292363191 OVYIEKYBOPGVQU-QWRGUYRKSA-N 232.287 0.064 30 50 BCEA Cn1cc(C#N)c(=O)n(CC2=CCCCC2)c1=O 333672561 JEFFYONLBSHRHE-UHFFFAOYSA-N 245.282 0.919 30 50 BCEA CC#CC(=O)NC[C@](C)(CC)N1CCOCC1 1875363021 PCTMYBKRMAUBQA-ZDUSSCGKSA-N 238.331 0.627 30 50 BCEA CC1(C)OB(c2cnc(N)c(C#N)n2)OC1(C)C 170006067 ZDERHQXMFALQAH-UHFFFAOYSA-N 246.079 0.230 30 50 BCEA CN1CN(c2cccc(C#N)n2)CC1=O 408169760 APCUCLSBLBVHMU-UHFFFAOYSA-N 202.217 0.189 30 50 BCEA C=CCN1CC(=O)N(Cc2cc[nH]n2)C1=O 170613939 UDIFQDVQWBZWMG-UHFFFAOYSA-N 220.232 0.360 30 50 BCEA C/C(=N\NC(N)=S)c1ccc(O)cc1 12403699 BIEMWXMGBNTEMI-IZZDOVSWSA-N 209.274 0.949 30 50 BCEA C#C[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 95743222 RXCGUGDUIPKXPN-LLVKDONJSA-N 211.261 0.992 30 50 BCEA in-vitro COc1ccc(/C=N/N2CCN(C)CC2)cc1O 2769276 ZAKVRUKCNLANEM-GXDHUFHOSA-N 249.314 0.982 30 50 BCEA N#Cc1c(-c2ccco2)nc(O)[nH]c1=O 4958092 BJXSIZHBBSIZEH-UHFFFAOYSA-N 203.157 0.607 30 50 BCEA CN(C)C(Sc1cccc[n+]1[O-])=[N+](C)C 2548485 YIXZNFPSRGJXHQ-UHFFFAOYSA-N 226.325 0.602 30 50 BCEA in-vitro CNC(=O)[C@@H](C)CN(C)c1cnc(C#N)cn1 133472449 YSWZWYLHNXUAAO-QMMMGPOBSA-N 233.275 0.167 30 50 BCEA CCC[C@H](C#N)NC(=O)c1cncnc1 230879767 XOOFWCNSSJMYSA-SECBINFHSA-N 204.233 0.899 30 50 BCEA N#Cc1cnc2nc(C3CCC3)nn2c1N 85389288 FQJGXCWOQJMSOP-UHFFFAOYSA-N 214.232 0.846 30 50 BCEA CC1(C)[C@@](C#N)(C(=O)O)C[C@@]1(C#N)C(=O)O 391051 HHCCZPJGOPFTQY-AOOOYVTPSA-N 222.200 0.605 30 50 BCEA COC(=O)[C@H](CS)NC(=O)C(F)(F)F 4352767 VWGSQMAKRLENER-VKHMYHEASA-N 231.195 0.136 30 50 BCEA C=C/C(O)=N/C[C@@H]1CC[C@H](C(=O)N(C)C)O1 328594296 VMJGAWIZTYOKRM-DTWKUNHWSA-N 226.276 0.765 30 50 BCEA OCC#CC1=CC[C@H]2C(C#CCO)=CC[C@H]12 25721602 LCUWGYAVCDLNBN-OKILXGFUSA-N 214.264 0.870 30 50 BCEA C[C@](C#N)(NC(=O)Cn1cnccc1=O)C1CC1 331808636 LWBSZTAPZQABSF-GFCCVEGCSA-N 246.270 0.052 30 50 BCEA COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS 38212936 NJJLWDSRKWBYRY-SFYZADRCSA-N 231.317 0.716 30 50 BCEA C=CCOCC(=O)N1C[C@@H](C)C[C@H](C(=O)O)C1 263316986 IWTGMSYBJNPGFS-UWVGGRQHSA-N 241.287 0.758 30 50 BCEA CCOC(=O)c1ccc(/N=C(\N)NC(=N)N)cc1 5575643 UBTZZZSMYKDIKG-UHFFFAOYSA-N 249.274 0.293 30 50 BCEA CC#CC(=O)N(CCO)C1(C#N)CCC1 1875309106 RHKIYLMVMDPNGQ-UHFFFAOYSA-N 206.245 0.277 30 50 BCEA CCn1nncc1/C(O)=N/Cc1cnn(C)c1 330448824 GZRMOJZWUGTCHZ-UHFFFAOYSA-N 234.263 0.536 30 50 BCEA CN(C)/C(S)=N\[C@@H]1CCS(=O)(=O)C1 13556228 VCDYQSSSPKUFNE-ZCFIWIBFSA-N 222.335 0.021 30 50 BCEA O=C1CSC(/N=C/c2ccco2)=NN1 2546672 JIPZWBIMMYFQHO-RUDMXATFSA-N 209.230 0.833 30 50 BCEA C=CCC1(O)CN(c2cc(C)ncn2)C1 720897065 CHJHCESWEIIUEA-UHFFFAOYSA-N 205.261 0.912 30 50 BCEA CC#CCCn1cc(C(C)=O)c(=O)n(C)c1=O 133899400 QPTMMRVJNYPDFD-UHFFFAOYSA-N 234.255 0.163 30 50 BCEA CCNC(=O)[C@H]1CCN(c2nccnc2C#N)C1 670454186 LEHPKYIEEGUCGY-VIFPVBQESA-N 245.286 0.311 30 50 BCEA N#CCCN1CCC[C@@H](C2OCCO2)C1 44124679 KHQCFRTUHVZNBP-SNVBAGLBSA-N 210.277 0.985 30 50 BCEA C=C1CN=C(NCc2cnn(C)c2)NC1 1775997171 XKCYRXWKFXZEDB-UHFFFAOYSA-N 205.265 0.025 30 50 BCEA Cc1[nH]c(CN2CC[C@@H](O)[C@@H](O)C2)cc1C#N 1565529278 OTTMWVPUSZFUFM-NEPJUHHUSA-N 235.287 0.122 30 50 BCEA NN=CN(CC(=O)O)Cc1ccccc1 1772769345 YOAXIIILOFVQAY-UHFFFAOYSA-N 207.233 0.475 30 50 BCEA NC(=S)N/N=C/c1ccc(O)cc1O 130919 DZTQPWJXTVXKJK-ONNFQVAWSA-N 211.246 0.265 30 50 BCEA CC#CC(=O)NCCn1cc([C@H]2CCOC2)cn1 1875369671 AQAIMDOJVHQZBL-NSHDSACASA-N 247.298 0.527 30 50 BCEA C#CCNC(=O)CNC(=O)[C@@H](C)CCCC 252502800 UTFGOVOMPZUYJQ-JTQLQIEISA-N 224.304 0.678 30 50 BCEA CCc1nc(C#N)cc(NC2CSC2)n1 585118059 YVZAKNSVWRABTR-UHFFFAOYSA-N 220.301 1.438 30 50 BCEA CCCN/C(=N/C)NCCn1cccn1 114069867 DNJXEZKTEQNHMQ-UHFFFAOYSA-N 209.297 0.458 30 50 BCEA C#CCN(C)C(=O)c1[nH]nc2c1CCCC2 252503278 VAORVTMQADYNFV-UHFFFAOYSA-N 217.272 0.994 30 50 BCEA CN1C(=O)C[C@@H](C(=O)NCC#N)c2ccccc21 368848942 CFCDNYPYWOABRJ-SNVBAGLBSA-N 243.266 0.776 30 50 BCEA CN1CC[C@H](C(=O)N[C@@H](C#N)C2CC2)CC1=O 408060492 FJXNGVTZFQPPQQ-UWVGGRQHSA-N 235.287 0.273 30 50 BCEA C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O 57002 FAKRSMQSSFJEIM-NKWVEPMBSA-N 217.290 0.628 30 50 BCEA biogenic,in-vitro C[C@H]1C[C@@H](O)CN1c1ccnc(C#N)c1 384828380 UWRWFMWMNZRYIP-GZMMTYOYSA-N 203.245 0.913 30 50 BCEA C[C@]1(C(=O)N=c2cc[nH]cc2C#N)CCCO1 408441158 CUTLNXFXQYLOPX-GFCCVEGCSA-N 231.255 0.883 30 50 BCEA CCCNC1=CC(=O)C(NCCC)=CC1=O 100563462 PQEXJIBCQQLTKA-UHFFFAOYSA-N 222.288 0.905 30 50 BCEA C[C@@H]1CN(S(=O)(=O)CCCC#N)C[C@H]1CO 189185467 XFAGNNUZPZAGKN-ZJUUUORDSA-N 246.332 0.180 30 50 BCEA Cc1cnc2nc(C(=O)NC3(C#N)CC3)nn2c1 597249229 NVBFTWRVMJULGQ-UHFFFAOYSA-N 242.242 0.219 30 50 BCEA N/C(=N/OC(=O)[C@@H]1CCCO1)c1cccnc1 5094511 YOQZDXCVZUFJHS-VIFPVBQESA-N 235.243 0.424 30 50 BCEA CN1CC[C@H](C(=O)N[C@H](C#N)C2CC2)CC1=O 408060495 FJXNGVTZFQPPQQ-VHSXEESVSA-N 235.287 0.273 30 50 BCEA N#Cc1c[nH]cnc1=NC[C@@H](CC(=O)O)C1CC1 690518781 DEVSLDUZTZBQKR-SECBINFHSA-N 246.270 0.683 30 50 BCEA C#CC(=O)NC[C@@H]1CCCN(c2ncccn2)C1 1775996379 WPTIFDNZEGWKNQ-NSHDSACASA-N 244.298 0.442 30 50 BCEA C[C@H](Cn1cncn1)NC(=O)c1ccc(C#N)[nH]1 158737143 KRPBRVBSHDNXBR-MRVPVSSYSA-N 244.258 0.296 30 50 BCEA C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 43199081 OZTVAFJNNWFWLW-ORMBPQIASA-N 232.276 0.325 30 50 BCEA COCC[C@@H]1CN(c2nccnc2C#N)CCO1 670453308 NOPPVQJNPBHHQF-SNVBAGLBSA-N 248.286 0.590 30 50 BCEA CC(C)(C)OC(=O)N1CC(/C(N)=N\O)C1 76644958 LKMSPPMVVCKIPS-UHFFFAOYSA-N 215.253 0.600 30 50 BCEA C[C@@H](C(=O)N1CCn2nc(C#N)cc2C1)N(C)C 426523721 TUCVOBAPNCHPOK-VIFPVBQESA-N 247.302 0.047 30 50 BCEA C=CC(=O)NCCCn1ccnc1C#N 1875375988 LFANERORGIBLKV-UHFFFAOYSA-N 204.233 0.447 30 50 BCEA CCc1c(C)n2ncc(C#N)c2[nH]c1=O 229925249 GGGAVRJVLAESAA-UHFFFAOYSA-N 202.217 0.765 30 50 BCEA CNC(=S)N[C@@]1(C)CC[S@@+](=O)(O)C1 334159532 SAFYQYDFUHBQDN-ZETCQYMHSA-P 223.343 0.215 30 50 BCEA N#Cc1ccc(N[C@H](CO)CC2CCC2)nc1N 582796355 DPMMQDRSOYUDCZ-NSHDSACASA-N 246.314 1.498 30 50 BCEA CC#CC(=O)NC[C@H]1C[C@@H](n2ccnc2)C1 2325891946 MFNKZMLPHVUYJE-PHIMTYICSA-N 217.272 0.974 30 50 BCEA CN(C)c1ccnc(SCC(N)=O)c1C#N 23549796 UNYKKJQQEVYTQE-UHFFFAOYSA-N 236.300 0.597 30 50 BCEA CS(=O)(=O)O[C@@H]1C[C@@H]2C=C[C@@H]3CC(=O)[C@@H]1[C@@H]32 101046280 OSQASHAYZUHYMJ-HUBMKLMBSA-N 242.296 0.742 30 50 BCEA CN(C)CC/N=C1/NCC(C)(C)CN1C 1776003653 CESPJEKMKRXQTJ-UHFFFAOYSA-N 212.341 0.465 30 50 BCEA Cc1cnn([C@@H](C)C(=O)Nc2c[nH]nc2C#N)c1 2325767745 PFCDGAHXORIUTG-QMMMGPOBSA-N 244.258 0.986 30 50 BCEA N#Cc1c(N)cc(N)nc1Br 19941822 NKXPRYBNUGINBZ-UHFFFAOYSA-N 213.038 0.880 30 50 BCEA in-vitro N#Cc1c[nH]c2ncc([N+](=O)[O-])cc2c1=O 40434487 RWDPPUXFHFMJCN-UHFFFAOYSA-N 216.156 0.703 30 50 BCEA NC(N)=Nc1n[nH]c(-c2ccccc2)n1 144917734 NDDGVQATWPQPRX-UHFFFAOYSA-N 202.221 0.377 30 50 BCEA O=C(NO)c1cc(C(=O)N2CCCC2)co1 1875359021 RAVODCKOQXWKCG-UHFFFAOYSA-N 224.216 0.635 30 50 BCEA CCNS(=O)(=O)Cc1ccc(C#N)cc1 9912568 VRSLXMDDBJRSJR-UHFFFAOYSA-N 224.285 0.998 30 50 BCEA CC(C)(C)O/C(O)=N/[C@H]1C[C@H](O)[C@H](O)C1 328578554 OUKPLRJCZUQNRI-WHUPJOBBSA-N 217.265 0.600 30 50 BCEA COCC/N=C1/NC[C@@H]2CSCCN12 1776004160 OBDBTKKHXVETOU-MRVPVSSYSA-N 215.322 0.009 30 50 BCEA C#CCN(C#N)c1nc(NCC)nc(NCC)n1 857322 CJOIXEGRGAIRQA-UHFFFAOYSA-N 245.290 0.656 30 50 BCEA C=CCN1C(=N)S[C@H]2CS(=O)(=O)C[C@@H]21 4343711 PVAPKHKBCGBKDM-BQBZGAKWSA-N 232.330 0.322 30 50 BCEA C=C(COCOCCOC)C(=O)OC 43199271 ULIFFLVNSWFAIE-UHFFFAOYSA-N 204.222 0.353 30 50 BCEA [N-]=[N+]=NCCOCCOCCOCC=O 96308240 LSLQXIYUMNSETC-UHFFFAOYSA-N 217.225 0.545 30 50 BCEA in-vitro CCOC(=O)[C@H](O)C#C[Si](C)(C)C 197901645 KGHJOCNNONUDLT-MRVPVSSYSA-N 200.310 0.791 30 50 BCEA in-vitro COc1ccc(Cl)cc1C(=O)N=C(N)N 19802064 ZEHFRBGQNNVDFN-UHFFFAOYSA-N 227.651 0.762 30 50 BCEA N#Cc1cnc2nc(-c3ccncc3)nn2c1N 20534618 MJOITCGILGMHTJ-UHFFFAOYSA-N 237.226 0.640 30 50 BCEA in-vitro C[C@H](C[S@](C)=O)N(C)c1cncc(C#N)n1 401319350 IBTMUJDUKRSLAK-BCTVWOGZSA-N 238.316 0.551 30 50 BCEA C=CCN1C(=O)NC(=O)/C(=C/c2ccoc2)C1=O 4576826 SCEHSLJXNLGIDD-TWGQIWQCSA-N 246.222 0.927 30 50 BCEA CCn1cc(CCn2cnc(C#N)n2)cn1 330566371 KUKFDTKLOOBCQN-UHFFFAOYSA-N 216.248 0.609 30 50 BCEA N#CC1(C(=O)N2CCN3CC[C@H]2C3)CCOCC1 381737897 YJTIBSDXYSHKHO-NSHDSACASA-N 249.314 0.223 30 50 BCEA C=CCNC(=O)CN1CC[C@H](O)CC(C)(C)C1 395364305 MQQJCUDYNBTNKC-NSHDSACASA-N 240.347 0.772 30 50 BCEA O[C@@H]1C[C@H]2CN/C(=N/Cc3ccccc3)N2C1 1775994123 UYVISZKFDVHUGG-NWDGAFQWSA-N 231.299 0.581 30 50 BCEA CC#CC(=O)NC[C@H]1CCCc2nccn21 1875370147 DDVLWAKFGMLARP-SNVBAGLBSA-N 217.272 0.900 30 50 BCEA O=C(O)/C=N/n1nnnc1Nc1ccccc1 4358545 IEVMWKXYZWWWAH-UXBLZVDNSA-N 232.203 0.335 30 50 BCEA C=CCCO[C@H](C)C(=O)N[C@@H]1CCCNC1 120404977 PRNQHYSIVKAJHZ-GHMZBOCLSA-N 226.320 0.836 30 50 BCEA COC(=O)/N=C(/NC(=O)OC)SC 1615009 KHBXLYPOXVQKJG-UHFFFAOYSA-N 206.223 0.828 30 50 BCEA in-vitro C=CCn1nnc(NC(=O)c2cccnc2)n1 8990738 IJFXKVCDJGAIHC-UHFFFAOYSA-N 230.231 0.506 30 50 BCEA Cc1cc(O)n(C[C@H]2CCCO2)c(=O)c1C#N 16806482 LYPITEYFNCCZPC-SECBINFHSA-N 234.255 0.913 30 50 BCEA CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](C#N)C1 26898162 IEGAWSYJCQMVBM-YUMQZZPRSA-N 212.249 0.738 30 50 BCEA in-vitro CN1CCOC[C@@H](CNc2cccc(C#N)n2)C1 72158826 MMSJFCNGVWPLPC-NSHDSACASA-N 246.314 0.943 30 50 BCEA Cn1cncc1B1OC(C)(C)C(C)(C)O1 169747216 SNKPPKAANOYIRX-UHFFFAOYSA-N 208.070 0.719 30 50 BCEA in-vitro COc1ccc(N2C[C@@H](/C(N)=N/O)CC2=O)cc1 263617303 NCMAMSYHLPUDRD-QMMMGPOBSA-N 249.270 0.795 30 50 BCEA Cc1cc(C#N)nc(N2C[C@@H](F)C[C@H]2CO)n1 342981312 BNOIMEWZFKOGSZ-WPRPVWTQSA-N 236.250 0.566 30 50 BCEA C=CCCCN1[C@@H](CO)CCS1(=O)=O 952882171 UMZCYMPKHYOOEG-SECBINFHSA-N 219.306 0.349 30 50 BCEA C[C@@H](C[S@](C)=O)Nc1cnc(C#N)cn1 119179262 RFIRTCQZBDCNDZ-NZFNHWASSA-N 224.289 0.527 30 50 BCEA CCOC(=O)C(=O)C1=CN[C@@H]2C=CC=C[C@H]12 103551077 NXMNNKTUEQSXOD-PSASIEDQSA-N 219.240 0.717 30 50 BCEA N#Cc1ccc(SC[C@@H](O)CO)nc1 86659511 BLJLIVGJSLHUAM-QMMMGPOBSA-N 210.258 0.399 30 50 BCEA Cc1ccc(S(=O)(=O)C/C(N)=N\O)cc1 4266330 ZPEOWHYBZZPAEJ-UHFFFAOYSA-N 228.273 0.515 30 50 BCEA in-vitro C=C[C@H](CO)NC[C@@H](O)c1ccccn1 852714970 RRVXOSUOGFROFC-MWLCHTKSSA-N 208.261 0.252 30 50 BCEA C#CCOCCOCCOCCOCC#C 83253982 PHRQSGRBGBTBAD-UHFFFAOYSA-N 226.272 0.319 30 50 BCEA in-vitro C=CCN(CC=C)c1nc(N)nc(N)n1 1673370 ROHTVIURAJBDES-UHFFFAOYSA-N 206.253 0.214 30 50 BCEA in-vitro COC(=O)c1ccc(/C=N/NC(=N)N)cc1 3262423 MPJNHEQQSVPICY-AWNIVKPZSA-N 220.232 0.290 30 50 BCEA CCN(CC)C(=O)N1CCN(CCC#N)CC1 19288434 WZWREWUDABZWOP-UHFFFAOYSA-N 238.335 0.979 30 50 BCEA C=CCOC(=O)C[C@H](N)C(=O)OCC=C 25725410 NQVIFPLPIPVVHM-QMMMGPOBSA-N 213.233 0.162 30 50 BCEA N#Cc1nc(N)nc(N2CCCCC2)n1 4753994 VHVXZHBSWTWEOK-UHFFFAOYSA-N 204.237 0.316 30 50 BCEA CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](C#N)C1 34481753 IEGAWSYJCQMVBM-JGVFFNPUSA-N 212.249 0.738 30 50 BCEA COc1ccc(COC[C@@H]2O[C@@H]2CO)cc1 43763665 OTNRHTXFYIKOMD-NEPJUHHUSA-N 224.256 0.972 30 50 BCEA 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]42 245231466 CZSGOACVQQOBTK-TVDQNWJBSA-N 233.267 0.947 30 50 BCEA N#C[C@@H](C(=O)C(N)=O)c1nc2ccccc2s1 1613799 INNOEYHIDDJEIZ-LURJTMIESA-N 245.263 0.958 30 50 BCEA C=CCN1C[C@@H](C(=O)NCc2ncc[nH]2)CC1=O 215796883 CKFXLVGHLHYQFV-VIFPVBQESA-N 248.286 0.060 30 50 BCEA C#CCN(C)S(=O)(=O)c1ccc(OC)cc1 130764777 YYEXCIKOPBXQEU-UHFFFAOYSA-N 239.296 0.949 30 50 BCEA CC#CC(=O)N(CC)C[C@@H](O)C(F)(F)F 801203706 OHYSLORGQWTYAG-SSDOTTSWSA-N 223.194 0.781 30 50 BCEA C=CC1CC[N+]2(CC1)CCS(=O)(=O)CC2 1775988835 LOOWZNHKBZORMU-UHFFFAOYSA-N 230.353 0.828 30 50 BCEA COC1(OC)[C@@H](C#N)[C@H](C#N)C1(OC)OC 333296 UEOXSCPTBWUUCO-YUMQZZPRSA-N 226.232 0.258 30 50 BCEA CC(C)(S)C(=O)N[C@@H](CS)C(=O)O 20222 VUAFHZCUKUDDBC-BYPYZUCNSA-N 223.319 0.194 30 50 BCEA investigational C=CCN1C(=O)[C@H](CCC(=O)O)NC1=S 4298421 RHUKJPGKFXOINC-LURJTMIESA-N 228.273 0.123 30 50 BCEA in-vitro N/C(=N\N=C(/N)c1ccccn1)c1ccccn1 5023700 WUTNQLPAZYSBRL-UHFFFAOYSA-N 240.270 0.502 30 50 BCEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](O)C2 820505823 PDLNCMAKXIJHFE-SECBINFHSA-N 249.314 0.621 30 50 BCEA N#Cc1ccc(CN2CC[C@H](CO)[C@H](O)C2)cc1 572038239 IPMTWRMWMONKJR-ZIAGYGMSSA-N 246.310 0.733 30 50 BCEA C#CCn1c(=O)n(CC)c(=O)c2ccccc21 9926704 LLTJJSFGQNUXRX-UHFFFAOYSA-N 228.251 0.816 30 50 BCEA C=C(C)C(C)(C)C(=O)N[C@H]1COCC[C@@H]1O 709975277 FLXQVSOXBJQCGY-UWVGGRQHSA-N 227.304 0.855 30 50 BCEA CNS(=O)(=O)Cc1ccccc1C#N 7978535 WNDNPRAXAXKVGM-UHFFFAOYSA-N 210.258 0.607 30 50 BCEA in-vitro CC#CC(=O)N(C)[C@@H]1CS(=O)(=O)C1(C)C 1875370293 JKJIGOODBWNTCP-MRVPVSSYSA-N 229.301 0.044 30 50 BCEA COC(=O)[C@@H]1C(=O)/C(=C(\C)N)C(=O)CC1(C)C 100319293 YAVIOYHOSMCACF-ORZBULNSSA-N 239.271 0.576 30 50 BCEA biogenic C[C@@H]1CN(/C=C2/C=CC=CC2=O)NC1=O 212369217 SXPYMESPAVHOEL-XZZQCUQZSA-N 204.229 0.548 30 50 BCEA C#CCN1CCN(CCOCC(C)C)CC1 241657659 PYEPTZYXZKXPHS-UHFFFAOYSA-N 224.348 0.910 30 50 BCEA N#Cc1cnn(C(=O)c2ncncc2Cl)c1N 170657857 PHHHPDKBDJCVEO-UHFFFAOYSA-N 248.633 0.469 30 50 BCEA COc1ccc(CC/N=C2/NCC(=O)N2)cc1 1615057032 OWZSHZQVWSNUIK-UHFFFAOYSA-N 233.271 0.313 30 50 BCEA Cc1cc(B2OC(C)(C)C(C)(C)O2)cn(C)c1=O 205757115 WYLZKEAKTKRGKT-UHFFFAOYSA-N 249.119 0.993 30 50 BCEA in-vitro CC#CC(=O)N[C@@H]1CC(=O)N(CC(C)(C)C)C1 11844363 ZUUWIZFGQKQMRT-SNVBAGLBSA-N 236.315 0.773 30 50 BCEA CN(CCN1CCOCC1)c1ccc(C#N)nc1 267403642 PZOSCDDBZOYVFF-UHFFFAOYSA-N 246.314 0.722 30 50 BCEA N#Cc1cccc(N2C[C@@H](F)C[C@H]2CO)n1 357620983 XCNKCFFGEHASLI-WPRPVWTQSA-N 221.235 0.862 30 50 BCEA N#Cc1ccc(N2CCC[C@@](O)(C(=O)O)C2)cc1 1875368908 FCCLOALJPQXVQK-ZDUSSCGKSA-N 246.266 0.974 30 50 BCEA CC#CC(=O)NC[C@H](CCO)c1cncn1C 1875377424 ZXCCSPDHQVOSKR-JTQLQIEISA-N 235.287 0.026 30 50 BCEA COc1ccc(COC[C@@H]2O[C@H]2CO)cc1 36405440 OTNRHTXFYIKOMD-RYUDHWBXSA-N 224.256 0.972 30 50 BCEA CC#CC(=O)N[C@@H]1CC[C@@](O)(C(F)(F)F)C1 1875365012 UMTACGZFTISMGG-APPZFPTMSA-N 235.205 0.972 30 50 BCEA CC1(C)OB(c2ccc(N)nc2)OC1(C)C 169743748 YFTAUNOLAHRUIE-UHFFFAOYSA-N 220.081 0.963 30 50 BCEA N#Cc1ccc(N2CC[C@](O)(C(N)=O)C2)c(F)c1 311011120 LWNPLTVIUCGDMM-GFCCVEGCSA-N 249.245 0.124 30 50 BCEA CCC(O)=C1C(=O)CC(C(=O)O)CC1=O 2382742 HLVQZEMFVYGIGH-UHFFFAOYSA-N 212.201 0.841 30 50 BCEA COC(=O)[C@@]1(C#N)C(C)(C)[C@@]1(C#N)C(=O)OC 17836995 GRLRHDDVPYMLPA-PHIMTYICSA-N 236.227 0.392 30 50 BCEA C[N+](C)(C)[C@@H](CC1=NC(=S)N=C1)C(=O)O 39946927 TZXFAWMYQLHIJI-ZETCQYMHSA-O 228.297 0.346 30 50 BCEA C=C[C@@H](C)[C@H](OCOCCOC)[C@H]1O[C@H]1C=O 43763173 DGFQIKTZFLLPID-RHYQMDGZSA-N 244.287 0.781 30 50 BCEA O=C1NCCN/C1=C\C(=O)c1ccccc1 96429986 RLNGHWOGDGZTQI-NTMALXAHSA-N 216.240 0.473 30 50 BCEA COC(=O)c1ccccc1C(=O)C[N+](=O)[O-] 100069997 BTDCXIKSCKFXTG-UHFFFAOYSA-N 223.184 0.933 30 50 BCEA C=C(C)CO[C@@H]1[C@H]2C[C@H]3[C@@H]1NS(=O)(=O)[C@H]3C2 585122895 GQWDGRHWDSHWLG-HPENLJRUSA-N 243.328 0.658 30 50 BCEA Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1 275610 XTFANTLGGNOWDC-UHFFFAOYSA-N 238.268 0.714 30 50 BCEA CCOC(=O)C(C)(C(=O)OCC)[N+](=O)[O-] 2141619 SEWLYOPSOGRGBR-UHFFFAOYSA-N 219.193 0.148 30 50 BCEA N#Cc1c[nH]c(N2CCO[C@@H](C3CC3)C2)nc1=N 670447424 JJKCFQFJTBABEM-SNVBAGLBSA-N 245.286 0.376 30 50 BCEA CO[C@@H]1C[C@@H](CO)N(c2ncccc2C#N)C1 284661488 XTRGAHSJJUTCSE-WDEREUQCSA-N 233.271 0.539 30 50 BCEA CN(C[C@@H]1COCCO1)C(=O)c1cc(C#N)c[nH]1 426689824 FJJBMVGYENQDEB-SNVBAGLBSA-N 249.270 0.374 30 50 BCEA C=C(CC)Cn1cc(C(C)=O)c(=O)n(C)c1=O 163263738 SHNIDJWZMQNNFM-UHFFFAOYSA-N 236.271 0.716 30 50 BCEA CC12CO[B-](c3ccccn3)(OC1)OC2 169747669 DRCZKDJNMXUCMY-UHFFFAOYSA-N 206.030 0.311 30 50 BCEA CCN(CCC#N)C(=O)[C@H](C)N1CCOCC1 343775390 QEOSQJKDEYYLLQ-NSHDSACASA-N 239.319 0.469 30 50 BCEA CCN1C[C@H](Nc2ccc(C#N)cn2)[C@@H](OC)C1 584886544 IUBAILDEUGAQIU-RYUDHWBXSA-N 246.314 1.084 30 50 BCEA COC(=O)[C@@]1(C#N)C(C)(C)[C@]1(C#N)C(=O)OC 294563 GRLRHDDVPYMLPA-QWRGUYRKSA-N 236.227 0.392 30 50 BCEA CC#CC(=O)NCCCCn1ccccc1=O 1875363042 AFCGPLDIAVGYKK-UHFFFAOYSA-N 232.283 0.768 30 50 BCEA CCN(CC)CCOCOCC#CCOC 2988005 HOHWZVAPWUGDET-UHFFFAOYSA-N 229.320 0.969 30 50 BCEA NC(=S)N/N=C1/[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@H]([C@H]2[C@@H]35)[C@H]14 257346460 IBIPIUQQTDLIHO-AYFBKVGGSA-N 233.340 0.953 30 50 BCEA C=CCSc1nc2ncnc(N)n2n1 20153789 PNTRKPFRJGFBLM-UHFFFAOYSA-N 208.250 0.380 30 50 BCEA C[C@H]1CC[C@@H](Cn2c(N)nc(C#N)c2C#N)O1 191070476 XPWARCONAIJFPN-YUMQZZPRSA-N 231.259 0.776 30 50 BCEA CC(=O)O[C@@H](C)CC#CCN1CCOCC1 19595408 DERGOAAPVUIYMW-NSHDSACASA-N 225.288 0.664 30 50 BCEA C/C(=N\c1[nH]ncc1C#N)[C@H]1CCOC1=O 5612741 OCVHZHWSSSSMJO-VVESDKHQSA-N 218.216 0.937 30 50 BCEA C#Cc1ccc(CN(C)C2CS(=O)(=O)C2)cc1 585136155 TWDOFRPUGFDUSA-UHFFFAOYSA-N 249.335 0.897 30 50 BCEA Cc1cc(NC[C@H](O)CN(C)C)nc(C)c1C#N 534666995 FHYCWZODQRIACW-NSHDSACASA-N 248.330 0.905 30 50 BCEA O=C(/C=C\c1cc[n+]([O-])cc1)c1cc[n+]([O-])cc1 4566896 JQFANFKVQARREA-UPHRSURJSA-N 242.234 0.850 30 50 BCEA CCOC(=O)C1=C(NC)SCC1=O 6783779 MKWAEJFFNQQKRQ-UHFFFAOYSA-N 201.247 0.296 30 50 BCEA C=CC[C@@H](CC(=O)N(C)OC)OC(C)=O 43763158 DRFWIABUEPMHPN-VIFPVBQESA-N 215.249 0.904 30 50 BCEA C[C@@H]1CN(c2nccnc2C#N)C[C@H]1CO 276732612 LOMJSHPPMZVHQF-BDAKNGLRSA-N 218.260 0.413 30 50 BCEA C#CCN1CCN(c2cc(Cl)ncn2)CC1 159575479 MKJPTOKAHLDFBY-UHFFFAOYSA-N 236.706 0.885 30 50 BCEA c1ccc(CN=C2N[C@@H]3COC[C@@H]3N2)cc1 1775998375 XRCXWUYFYQLDGM-PHIMTYICSA-N 217.272 0.503 30 50 BCEA Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C#N 1772717043 PSFUGIBQZXXOBF-UHFFFAOYSA-N 233.080 0.591 30 50 BCEA COc1cccc(/C(C)=N/NC(=N)N)c1 4955506 DSYOKYKTQAUSPA-NTUHNPAUSA-N 206.249 0.902 30 50 BCEA O=C1CNC(=O)/C1=C/c1ccc(O)cc1 12341231 PMYPUHRSXLKVBB-WEVVVXLNSA-N 203.197 0.475 30 50 BCEA CC1(C)OB(c2cccc(NN)n2)OC1(C)C 170005385 UUJRKRVNRHZAQR-UHFFFAOYSA-N 235.096 0.666 30 50 BCEA CC(C)(C#N)C(=O)NCCN1CC=CCC1 225432520 MDZUZVSGTWVDIK-UHFFFAOYSA-N 221.304 0.914 30 50 BCEA COC(=O)C/N=C(/O)c1cn2c(n1)CCCC2 330396004 AQJWYZGSAAMYFI-UHFFFAOYSA-N 237.259 0.697 30 50 BCEA C=CCN(CC1=CCCN(C)C1)C(=O)COC 67540305 GQJMDTAOXCMWQX-UHFFFAOYSA-N 238.331 0.909 30 50 BCEA CC(C)(C)OC(=O)N1CC(C#N)(CO)C1 107262934 PBBOGMQFWAYUKJ-UHFFFAOYSA-N 212.249 0.739 30 50 BCEA in-vitro OCCOc1ccccc1OC[C@@H]1CO1 39395715 BMDPMBINAQXYHU-VIFPVBQESA-N 210.229 0.835 30 50 BCEA CC#CC(=O)N[C@H](C(=O)OC)C1(C)CC1 1875367926 ZZFNCQYLBANCQR-SECBINFHSA-N 209.245 0.468 30 50 BCEA N#Cc1cnn(C(=O)c2ccncc2)c1N 268415 PELNYOWWSFQJNF-UHFFFAOYSA-N 213.200 0.420 30 50 BCEA COc1ccc(/C=N/Nc2nnc(C)n2N)cc1 3881001 UYLVNCDUKNEYBR-NTUHNPAUSA-N 246.274 0.755 30 50 BCEA C#CCN(CC#N)C(=O)Cc1ccc(O)cc1 252480681 CCPOPCGPCHNRKK-UHFFFAOYSA-N 228.251 0.920 30 50 BCEA N#Cc1ccc(=NCCc2csc(N)n2)[nH]c1 328593459 YBRFDICCWLHCES-UHFFFAOYSA-N 245.311 1.068 30 50 BCEA CC#CC(=O)N[C@H]1CCc2nnc(O)cc2C1 1875376601 CPZIDHJGCYOQPJ-VIFPVBQESA-N 231.255 0.179 30 50 BCEA C=CCn1nnc(NC(=O)CCCC)n1 10010753 CZAJMUAYBZRDEP-UHFFFAOYSA-N 209.253 0.988 30 50 BCEA N#Cc1cccc([C@H]2CNC[C@@H]2C(=O)O)c1 54965246 VJUVSFBFNRDUCR-MNOVXSKESA-N 216.240 0.946 30 50 BCEA CCOC(=O)[C@@H](C#N)NC(=O)OC(C)(C)C 74938115 KJUZWYMGERWKTL-SSDOTTSWSA-N 228.248 0.966 30 50 BCEA in-vitro COc1cccc(/C=N/NC(N)=S)c1O 137787 ZOZTWVGHQKXQOZ-VZUCSPMQSA-N 225.273 0.568 30 50 BCEA CCOC(=O)COc1cccnc1C#N 146294831 LZVVKQIXZGTWCV-UHFFFAOYSA-N 206.201 0.895 30 50 BCEA Cc1[nH]c(CN2C[C@H](O)[C@@H](N(C)C)C2)cc1C#N 826771121 ASWLFMULXVCLQF-STQMWFEESA-N 248.330 0.302 30 50 BCEA N#Cc1ccncc1N1CC[C@@H](n2cncn2)C1 372474218 NSVYALACXPAXSF-LLVKDONJSA-N 240.270 0.996 30 50 BCEA O=C1C=CS(=O)(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]12 254743549 HCYFTSHSTLAQCI-AKEJEFCPSA-N 210.254 0.688 30 50 BCEA N#CC1(C#N)[C@@H](C(N)=O)[C@H]1c1ccccc1 49844 RRTNUKSUIMWGRX-NXEZZACHSA-N 211.224 0.919 30 50 BCEA CNC(=O)[C@@H]1CCCN1C(=O)c1c[nH]c(C#N)c1 181255448 AKUFGLMJHASJKA-JTQLQIEISA-N 246.270 0.237 30 50 BCEA C=C[C@@H]1CCN(C(=O)Cn2ccc(=O)cc2)C1 1857702131 AUBPJOKUYKOBRH-LLVKDONJSA-N 232.283 0.883 30 50 BCEA Cc1cc(O)n(C[C@@H]2CCCO2)c(=O)c1C#N 16806480 LYPITEYFNCCZPC-VIFPVBQESA-N 234.255 0.913 30 50 BCEA CC#CC(=O)NCCC(C)(C)N1CCOCC1 1875378358 AZYHMHFRFWEGGV-UHFFFAOYSA-N 238.331 0.627 30 50 BCEA CC1(C)OB(c2cncc(N)c2)OC1(C)C 169743794 DAISWHFZWZZBBD-UHFFFAOYSA-N 220.081 0.963 30 50 BCEA in-vitro N#CCN1C(=O)c2ccccc2S1(=O)=O 50251 XOOUGZKBOROESV-UHFFFAOYSA-N 222.225 0.355 30 50 BCEA in-vitro O=C(N=C1NCCN1)Nc1ccccc1 145479661 WTABVQIXVUVUPO-UHFFFAOYSA-N 204.233 0.767 30 50 BCEA C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC 257357590 OZTVAFJNNWFWLW-RCZSTQMZSA-N 232.276 0.325 30 50 BCEA CN(C)[C@H]1CCC[C@@H]1Nc1ncc(C#N)c(N)n1 1616092028 YMOXMUMYCILMJY-UWVGGRQHSA-N 246.318 0.825 30 50 BCEA O=c1[nH]c(O)nnc1N/N=C/c1ccc(O)cc1 4114892 TUELOVHPLDITRC-VZUCSPMQSA-N 247.214 0.022 30 50 BCEA C=CCCS(=O)(=O)N[C@@H]1C=C[C@H](C(=O)O)C1 275074596 XLDITVMRLJNHLG-DTWKUNHWSA-N 245.300 0.511 30 50 BCEA CC1(C)OB(c2cncc(CO)c2)OC1(C)C 169746684 MMZYOXJIDQOQJT-UHFFFAOYSA-N 235.092 0.873 30 50 BCEA in-vitro CCN1C(=O)CS/C1=N/N1CCOCC1 100198162 XDANPOSHQSFSNH-MDZDMXLPSA-N 229.305 0.185 30 50 BCEA C#C[C@H](NC(=O)N[C@H]1CCOC1)C(C)C 225563727 ZQPLCTCCCKFZRN-UWVGGRQHSA-N 210.277 0.732 30 50 BCEA C[C@H]1CN(c2ccc(C#N)nc2)C[C@@H](CO)O1 229961760 DFGGOGPMNXNECU-CABZTGNLSA-N 233.271 0.539 30 50 BCEA NC(=S)N/N=C1/[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@@H]([C@H]14)[C@@H]2[C@H]35 257346461 IBIPIUQQTDLIHO-FTKPIVGMSA-N 233.340 0.953 30 50 BCEA C1[C@H]2[C@@H]3O[C@@H]3[C@H]1C13OC21[C@H]1C[C@H]3[C@H]2O[C@@H]12 257359191 YXKLDQKIAJPXQL-LNHAYFHQSA-N 204.225 0.328 30 50 BCEA CCn1nncc1B1OC(C)(C)C(C)(C)O1 300756312 JXGIQPHRHZGMNG-UHFFFAOYSA-N 223.085 0.597 30 50 BCEA COC(=O)[C@](C)(CO)NCc1cccc(C#N)c1 585094456 HPMIGXILKKDCRU-ZDUSSCGKSA-N 248.282 0.572 30 50 BCEA NC(Cn1cnc(C(F)(F)F)cc1=O)=NO 261494756 DDVKARKAZFVEJT-UHFFFAOYSA-N 236.153 0.009 30 50 BCEA CN(C)C(=O)CNCc1ccc(C#CCO)cc1 952966899 KRNMPJQOVMJKAF-UHFFFAOYSA-N 246.310 0.208 30 50 BCEA C#CCCCC(=O)N1CCC(c2nn[nH]n2)CC1 913745343 ZLQORUZEMWORRB-UHFFFAOYSA-N 247.302 0.709 30 50 BCEA N#Cc1ccc(N[C@@H](CO)CC2CCC2)nc1N 582796354 DPMMQDRSOYUDCZ-LLVKDONJSA-N 246.314 1.498 30 50 BCEA OC[C@@H]1CN/C(=N/Cc2ccccc2)N1 1775997565 HZNRWVBUJCBXRM-JTQLQIEISA-N 205.261 0.096 30 50 BCEA CC#CC(=O)NCc1c(C2CC2)cnn1C 855791444 VGCSHVHXTCJQBS-UHFFFAOYSA-N 217.272 0.937 30 50 BCEA CCOC(=O)/C(=N\OC)c1csc(N)n1 12412172 POBMBNPEUPDXRS-WDZFZDKYSA-N 229.261 0.639 30 50 BCEA in-vitro C[C@H]1NC(=NCCn2cccn2)N[C@@H]1C 1776003895 JLFOVMFTWYMDRS-RKDXNWHRSA-N 207.281 0.209 30 50 BCEA CC[C@@]1(C)[C@]2(C#N)C(OC)(OC)N=C(N)[C@]21C#N 101810639 WCKQQLMOCYKKAO-VWYCJHECSA-N 248.286 0.754 30 50 BCEA CC#CCSCc1nc(N)nc(N(C)C)n1 166550084 ZTKSBTHFJKEJKP-UHFFFAOYSA-N 237.332 0.776 30 50 BCEA CCn1nccc1/C=C/C(=O)c1cnn(C)n1 864085942 GDSFEKWLXRTLMW-SNAWJCMRSA-N 231.259 0.928 30 50 BCEA O=C1c2ccccc2C(=O)[C@H]([N+](=O)[O-])[C@@H]1O 101172544 ALDZRFOYBYDKOS-XVKPBYJWSA-N 221.168 0.072 30 50 BCEA C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1 101365661 ZJQSHODURBRJRN-FNCVBFRFSA-N 207.229 0.335 30 50 BCEA CN1CC(=O)OB(Cc2ccccc2)OC(=O)C1 170161859 JCSSTJJRXLARRP-UHFFFAOYSA-N 247.059 0.288 30 50 BCEA CC(=O)C1(OS(C)(=O)=O)CCOCC1 1775965224 ONXNHXRMLYKSNB-UHFFFAOYSA-N 222.262 0.101 30 50 BCEA COC1CNC(=NCc2ccccc2)NC1 1775998276 UUXAVNCDYTXIGL-UHFFFAOYSA-N 219.288 0.750 30 50 BCEA CC#CC(=O)NCCOCc1cc(CC)no1 1875379530 SBNRNVXWRZVZML-UHFFFAOYSA-N 236.271 0.893 30 50 BCEA CC(C)(C)[C@H]1OC(=O)[C@]2(C=O)CCC(=O)N12 215637064 PBHXYYXEZQXDLB-LDYMZIIASA-N 225.244 0.476 30 50 BCEA C=CCCS(=O)(=O)N[C@H]1CCC[C@H]1CN 124513513 WWPGQUOTSZQXAL-UWVGGRQHSA-N 232.349 0.609 30 50 BCEA C=CCNC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C 2852554 MBVSRNNUXFGFJE-VHSXEESVSA-N 224.304 0.984 30 50 BCEA CNc1snc(N2CCOCC2)c1C#N 169040 VOEVJEMJBGTHED-UHFFFAOYSA-N 224.289 0.893 30 50 BCEA N#CC1CN(C(=O)CCN2CCCCCC2=O)C1 1857688500 MZRFSBPWAGTFSS-UHFFFAOYSA-N 249.314 0.761 30 50 BCEA C=C[C@@H]1[C@H](N2CCOCC2)C(C)(C)S1(=O)=O 19300208 PPKQIZNQFPCWJI-ZJUUUORDSA-N 245.344 0.449 30 50 BCEA N#Cc1cnc(NC(=O)[C@@H]2CCOC2)s1 759626634 LDIWSTOVOAIHAN-ZCFIWIBFSA-N 223.257 0.990 30 50 BCEA CC#CC(=O)NCC(F)(F)C(C)(C)O 1875309016 MOMTXUTYDSKXST-UHFFFAOYSA-N 205.204 0.532 30 50 BCEA C=CCNC(=O)C(=O)NCc1cccc(OC)c1 3004973 FUQYPEZEWNYTND-UHFFFAOYSA-N 248.282 0.614 30 50 BCEA CC#CCN1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 299743800 MIHFSWNXUVSNOT-HTQZYQBOSA-N 234.221 0.605 30 50 BCEA CCc1nc(C#N)cc(N[C@@H](C)C2(CO)CC2)n1 585098961 WIVPXULOVQXQRC-VIFPVBQESA-N 246.314 1.484 30 50 BCEA N#CCNC(=O)C[C@@H]1C(=O)Nc2ccccc21 195453277 HZRNQZZWCXVTOD-VIFPVBQESA-N 229.239 0.752 30 50 BCEA O=C(NCc1nc(-c2ccccc2)no1)[C@@H]1CO1 1875372780 MKVLUEQURGOZKO-VIFPVBQESA-N 245.238 0.752 30 50 BCEA Cc1ccc(OC/C=N/N=C(N)N)cc1C 6488171 CAFPVWIPCIIPAV-LHHJGKSTSA-N 220.276 0.941 30 50 BCEA C=CC(=O)N1CCC(C#N)(COC)CC1 952879595 JVKONDFCEPSWIL-UHFFFAOYSA-N 208.261 0.951 30 50 BCEA CN(C)c1ccc(/C=N/NC(N)=S)cc1 17889010 MUDHKEQEBJQRRG-KPKJPENVSA-N 222.317 0.920 30 50 BCEA biogenic Cn1nccc1B1OC(C)(C)C(C)(C)O1 169745776 HLXOVAMYQUFLPE-UHFFFAOYSA-N 208.070 0.719 30 50 BCEA in-vitro C[C@H]1CN(CCn2ccnc2C#N)CCO1 191568822 XIGWVJQUXVKVFJ-JTQLQIEISA-N 220.276 0.475 30 50 BCEA CCNC(=NC[C@@H]1CCCOC1)NCC 195522987 FMWBNQDWRMACQX-JTQLQIEISA-N 213.325 0.988 30 50 BCEA C#CCn1cc(C(=O)OCC)c(C#N)n1 1875346500 FWQLOCFGOROOJB-UHFFFAOYSA-N 203.201 0.565 30 50 BCEA Cc1ccn2c(=O)c(C(=O)NCC#N)cnc2c1 126750413 XAHQETPOEKIHDI-UHFFFAOYSA-N 242.238 0.256 30 50 BCEA CC#CC(=O)NCc1cc(O)nc(C2CC2)n1 1154796999 BHKUSGSBNQSZCT-UHFFFAOYSA-N 231.255 0.699 30 50 BCEA CC#CC(=O)N(C)CCC(=O)NC1CC1 1875363139 UDIDSDYWXKSVQZ-UHFFFAOYSA-N 208.261 0.137 30 50 BCEA COCC[C@H]1CN(c2nccnc2C#N)CCO1 670453306 NOPPVQJNPBHHQF-JTQLQIEISA-N 248.286 0.590 30 50 BCEA CC(C)(C)NS(=O)(=O)C1([C@@H]2CO2)CC1 950757228 IOGQDUQVZPMXEF-ZETCQYMHSA-N 219.306 0.636 30 50 BCEA CCOc1ccc(/N=C(/N)NC(=N)N)cc1 2016595 CHEQLSSMGDBGBI-UHFFFAOYSA-N 221.264 0.515 30 50 BCEA C=CCOC(=O)[C@@H](N)Cc1ccc(O)cc1 20413575 CEVOYCWAYIDADP-NSHDSACASA-N 221.256 0.991 30 50 BCEA in-vitro O=C1CN(C(=O)C#CC2CC2)[C@H]2CCCC[C@H]2N1 837468109 VAFHAFBRHSMGSB-NEPJUHHUSA-N 246.310 0.669 30 50 BCEA CC#CC(=O)N[C@@](C)(CO)COc1ccccc1 1875370592 VBGTZCADLYWCSU-AWEZNQCLSA-N 247.294 0.956 30 50 BCEA CC#CC(=O)NC[C@@H]1CC[C@H](c2cc[nH]n2)O1 1875379442 QKNFSDRRRWSUBJ-GXSJLCMTSA-N 233.271 0.769 30 50 BCEA N#CC1CCN(c2ccc(C(N)=O)nn2)CC1 693893087 JIHMKBPVPNWFLC-UHFFFAOYSA-N 231.259 0.315 30 50 BCEA CC1=CC(=O)/C(=C/N2CCNC2=S)C(=O)O1 1636092 OYKNLHQQKRLGRK-ALCCZGGFSA-N 238.268 0.090 30 50 BCEA CC#CCN1CCC[C@](O)(Cc2nncn2C)C1 888076972 AIQYFAZASCQKDU-ZDUSSCGKSA-N 248.330 0.208 30 50 BCEA C[C@H]1CN(CCO)[C@H](C)CN1[C@H](C)C#N 215966189 RHHGPWPASAXCHJ-MXWKQRLJSA-N 211.309 0.285 30 50 BCEA N/C(=N\O)c1cn(Cc2cccc(F)c2)nn1 57352129 VVGMENTXEVJNNQ-UHFFFAOYSA-N 235.222 0.560 30 50 BCEA in-vitro C=C(C)CNC1CCN(CC(=O)OC)CC1 119625600 SIBNARDIIFOGLF-UHFFFAOYSA-N 226.320 0.790 30 50 BCEA CC#CC(=O)N1CCO[C@H]([C@H]2CCCO2)C1 801166413 KVLJRXLVRCFCFE-MNOVXSKESA-N 223.272 0.416 30 50 BCEA Cc1ccc2c(c1)/C(=N/NC(N)=S)C(=O)N2C 13476004 DCIVFEUOYZPPTF-LCYFTJDESA-N 248.311 0.509 30 50 BCEA CN(C)/C(S)=N\[C@@]1(C)CCS(=O)(=O)C1 13482551 TUHIJMLTEUDXRB-QMMMGPOBSA-N 236.362 0.411 30 50 BCEA CN([C@](C)(C#N)C1CC1)S(C)(=O)=O 170620312 YPBGFAPBHZHAAJ-MRVPVSSYSA-N 202.279 0.570 30 50 BCEA N#Cc1ccnc(SCc2nn[nH]n2)c1 490438748 AAGCQUDWRHLCTR-UHFFFAOYSA-N 218.245 0.759 30 50 BCEA Cc1nn(CCCC(=O)O)c(=O)c(C#N)c1C 564984213 QPKXFUCWLXIEPX-UHFFFAOYSA-N 235.243 0.597 30 50 BCEA C[C@@H](CN(C)CCO)NCc1ccc(C#N)cc1 1506418967 LDRPQQCMITWINL-LBPRGKRZSA-N 247.342 0.960 30 50 BCEA CCC[C@@H](C#N)NC(=O)c1cncnc1 230879764 XOOFWCNSSJMYSA-VIFPVBQESA-N 204.233 0.899 30 50 BCEA Cn1nc(Cl)c(B2OC(C)(C)C(C)(C)O2)n1 1857785293 DQWFHRPNXOVHEV-UHFFFAOYSA-N 243.503 0.768 30 50 BCEA C=CCN(C(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1 299084577 ZJKMOAUHOPUQIB-SNVBAGLBSA-N 243.328 0.598 30 50 BCEA CC(C)N1CCC(C(=O)NCC#N)CC1 360097809 LEWUELZGDMVCIW-UHFFFAOYSA-N 209.293 0.747 30 50 BCEA C=C[C@@H](C)[C@H](OCOCCOC)[C@@H]1O[C@@H]1CO 71786715 MDNXFYGLCTXUKL-WISYIIOYSA-N 246.303 0.574 30 50 BCEA N#Cc1cnc(NCC2(CO)CCC2)nc1N 828685790 FFZHLPPDRWFIAL-UHFFFAOYSA-N 233.275 0.505 30 50 BCEA CC#CC(=O)N[C@@H]1CC(=O)N2CCCC[C@H]12 1875363299 APBBLCDDHIGOTA-NXEZZACHSA-N 220.272 0.279 30 50 BCEA CC1(C)OB(c2cn[nH]c2C#N)OC1(C)C 223827951 BVJBWWXCBXQJLV-UHFFFAOYSA-N 219.053 0.581 30 50 BCEA C=CCN(C(=O)C[C@]1(O)CCOC1)C1CC1 1614821537 NVIRVZKZHGFROZ-GFCCVEGCSA-N 225.288 0.705 30 50 BCEA CCOC(=O)C(=O)N(CCC#N)CCC#N 2855498 GSVURVFYLMQTLY-UHFFFAOYSA-N 223.232 0.205 30 50 BCEA CCOC(=O)CN/N=C1\C(=O)Nc2ccccc21 1425710 LPEBMOGQJNHZCM-UHFFFAOYSA-N 247.254 0.496 30 50 BCEA CN1CC[C@@H](N(C)c2cc(C#N)ccn2)C1=O 287165514 FWFJNJIGWSRCRM-SNVBAGLBSA-N 230.271 0.620 30 50 BCEA O=C(COc1ccc([N+](=O)[O-])cc1)NO 71774016 XPEANGDBINWTML-UHFFFAOYSA-N 212.161 0.479 30 50 BCEA C#CCNC(=O)Nc1ccc(C2CC2)nn1 584908190 BOXCEXVWEFTFRP-UHFFFAOYSA-N 216.244 1.109 30 50 BCEA CCOC(=O)[C@H]1[C@H](C#N)N=N[C@H]1C(=O)OCC 168253615 JYCOZIMUPQZAJD-BIIVOSGPSA-N 239.231 0.455 30 50 BCEA C#CCN(C)C(=O)c1ccc(N(C)C)nc1 225385799 QRHGDIPUKDQVJQ-UHFFFAOYSA-N 217.272 0.853 30 50 BCEA CC(=O)N[C@H](Cc1cccc(C#N)c1)C(=O)O 2572689 ODSLGEVQHKOHHK-LLVKDONJSA-N 232.239 0.690 30 50 BCEA in-vitro CN1C(=O)[C@]2(C#N)C(C)(C)[C@@]2(C#N)C1=O 100038130 QXACOEJDBFKIEL-NXEZZACHSA-N 203.201 0.045 30 50 BCEA CC1(C)OB(c2cnc(N)c(C#N)c2)OC1(C)C 169992896 KRNXYPYYVHFVQS-UHFFFAOYSA-N 245.091 0.835 30 50 BCEA C=CCC1(O)CN(C(=O)C(C)(C)COC)C1 952994963 YACIMCMXSVSYET-UHFFFAOYSA-N 227.304 0.808 30 50 BCEA N#CC1CN(C(=O)Cc2ccc(CO)cc2)C1 1857685395 UYUVSCVYMAQRLT-UHFFFAOYSA-N 230.267 0.703 30 50 BCEA CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O 2039366 YRRKLBAKDXSTNC-WEVVVXLNSA-N 222.266 0.151 30 50 BCEA in-vitro C=CCOc1nc(OC)nc(N(C)C)n1 4419947 FHTZZUJVQXDHQV-UHFFFAOYSA-N 210.237 0.511 30 50 BCEA N#Cc1ccc(N2CCCNCC2)nc1 2380634 AWTOGESBXYCVMV-UHFFFAOYSA-N 202.261 0.753 30 50 BCEA in-vitro CC[C@](C)(S)[C@H](NC(C)=O)C(=O)O 394291 CQDYZFQNPRLEAK-SVRRBLITSA-N 205.279 0.674 30 50 BCEA CCOC(=O)[C@H](C#N)NC(=O)c1ccccc1 2352311 BWZGULCGNJTQMK-JTQLQIEISA-N 232.239 0.872 30 50 BCEA OCC1(/N=C(/O)[C@@H]2C[C@]23CCOC3)CC1 329741989 PBRCMJDIOYWERH-WPRPVWTQSA-N 211.261 0.894 30 50 BCEA CC(C)(C)OC(=O)NC1(CC=O)COC1 686099659 VOTIMQUMTSLPBY-UHFFFAOYSA-N 215.249 0.869 30 50 BCEA CCOC(=O)c1nn(C)c(C)c1CC#N 2325899502 HYIKBZMRCQFOCH-UHFFFAOYSA-N 207.233 0.971 30 50 BCEA CCOC(=O)[C@](C#N)(NC(C)=O)[C@@H](C)CC=O 71773994 FPPGHGPYRIZEMB-GZMMTYOYSA-N 240.259 0.173 30 50 BCEA CC#CCN1C[C@@H](CO)[C@H](c2cnn(C)c2)C1 277888990 VYPIHSHRKNEWFV-STQMWFEESA-N 233.315 0.451 30 50 BCEA Cc1nc2c(C#N)cnn2cc1C(=O)O 229924950 QGLWGUFDGCQFAC-UHFFFAOYSA-N 202.173 0.608 30 50 BCEA CN1CN/C(=N\[N+](=O)[O-])N(Cc2ccco2)C1 19328957 YOGWNQUBBFXOMP-UHFFFAOYSA-N 239.235 0.079 30 50 BCEA C#CC(=O)NC[C@H]1CCCN(c2ncccn2)C1 1775996378 WPTIFDNZEGWKNQ-LLVKDONJSA-N 244.298 0.442 30 50 BCEA C#CC(=O)N(Cc1cnn(C)c1)C(C)C 1775988390 PDDDGQSFMFZSRT-UHFFFAOYSA-N 205.261 0.790 30 50 BCEA N=C1NNC(=N)C1=NNc1ccccc1F 4477390 FEPBZYWDAQROJL-UHFFFAOYSA-N 220.211 0.656 30 50 BCEA O=C(CNC(=O)c1ccc(Cl)cc1)NO 1008 JFZGBMJPJZDNNT-UHFFFAOYSA-N 228.635 0.575 30 50 BCEA biogenic,in-man N#CCCn1c(CC(N)=O)nc2ccccc21 2419103 NJGMJVAMHGTSLQ-UHFFFAOYSA-N 228.255 0.978 30 50 BCEA CCOC(=O)[C@H](C#N)CCCOC[C@@H]1CO1 2894592 NSGBBYDDRSRPOC-VHSXEESVSA-N 227.260 0.885 30 50 BCEA C[C@@H]1NC(=NCCn2cccn2)N[C@@H]1C 1776003889 JLFOVMFTWYMDRS-DTORHVGOSA-N 207.281 0.209 30 50 BCEA C=C[C@H]1[C@H](N2CCOCC2)C(C)(C)S1(=O)=O 19300210 PPKQIZNQFPCWJI-UWVGGRQHSA-N 245.344 0.449 30 50 BCEA CC#CC(=O)NCC(=O)NCCc1ccccc1 283404257 TVRCIDZYOBVVRF-UHFFFAOYSA-N 244.294 0.485 30 50 BCEA CCN(/C(O)=N/Cc1ncn(C)n1)C1CC1 329070808 NMVCNFDZCSAOJS-UHFFFAOYSA-N 223.280 0.713 30 50 BCEA CC1(C)OB(CNS(C)(=O)=O)OC1(C)C 198315862 OQEMBDXEBJDHOC-UHFFFAOYSA-N 235.114 0.167 30 50 BCEA N#C[C@H]1CN(C(=O)c2ccc[nH]2)CCN1C1CC1 377680053 VHQUAVFFDYHANE-NSHDSACASA-N 244.298 0.827 30 50 BCEA Cc1cc(C)c2c(c1)/C(=N\NC(N)=S)C(=O)N2 436283 CGOGBICOUNQHKA-UHFFFAOYSA-N 248.311 0.793 30 50 BCEA O=C1CCCN1CC#CCN1CCCC1 1530795 RSDOPYMFZBJHRL-UHFFFAOYSA-N 206.289 0.708 30 50 BCEA biogenic,in-vivo COCn1cc(B2OC(C)(C)C(C)(C)O2)cn1 203622822 PEEYHAPMXMTNHS-UHFFFAOYSA-N 238.096 0.786 30 50 BCEA in-vitro COC(=O)/C(=N\O)c1csc(N)n1 101711433 PLRLPASADYABSQ-WTKPLQERSA-N 201.207 0.077 30 50 BCEA C[C@@H](COC[C@H]1CO1)O[C@H](C)COC[C@@H]1CO1 250977455 HRYJRCRQCUEFLB-BKUVIOGVSA-N 246.303 0.611 30 50 BCEA Cn1cc(C#N)cc1C(=O)OCC1(C#N)COC1 811043453 GASKCDRSYMNGSR-UHFFFAOYSA-N 245.238 0.594 30 50 BCEA CCNC(=S)N/N=C/c1ccc(O)cc1O 2581498 BOUUUWDFYPBCSM-WUXMJOGZSA-N 239.300 0.916 30 50 BCEA COCC/N=C(/S)N1CCC[C@@H](CO)C1 13518861 PAZHVDDTZOCGFH-SECBINFHSA-N 232.349 0.623 30 50 BCEA CC(=O)C1=C(C)N(C)c2nnnn2[C@@H]1C 170620395 AAKQZYBJNCCCFX-ZCFIWIBFSA-N 207.237 0.547 30 50 BCEA in-vitro N#Cc1cnn2c3c(c(=O)[nH]c12)CCC3 229925216 DOABXDFPHQFWHY-UHFFFAOYSA-N 200.201 0.383 30 50 BCEA CO/N=C/C(=O)N(C)CC1(O)CCCC1 253408159 XPORNPUEANJZPI-YRNVUSSQSA-N 214.265 0.382 30 50 BCEA C[Si](C)(C)C#CCNc1nccn2nnnc12 585132746 RUZKMLMAIKEZLO-UHFFFAOYSA-N 246.350 0.812 30 50 BCEA CC#CC(=O)NCCN1[C@H]2CC[C@H]1CC(O)C2 1875378546 GACGWQAVCQTBQB-QWRGUYRKSA-N 236.315 0.114 30 50 BCEA C=CCN1CC[C@@H](n2cnc(C#N)n2)C1=O 332395033 SNJVFAVGBVMRKC-MRVPVSSYSA-N 217.232 0.109 30 50 BCEA CCn1ncc(B2OC(C)(C)C(C)(C)O2)n1 1875389791 HABNJLRULUWLEB-UHFFFAOYSA-N 223.085 0.597 30 50 BCEA C#CCn1c(-c2ccccn2)noc1=O 253416109 GYZNOOCQUHPXGN-UHFFFAOYSA-N 201.185 0.532 30 50 BCEA CO/N=C(\N)[C@@H](C)NC(=O)OC(C)(C)C 123301676 QNKFWEIEVYKFTK-ZCFIWIBFSA-N 217.269 0.818 30 50 BCEA C=CCNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 236443774 JCWBJQRQAYNXPR-AATLWQCWSA-N 221.256 0.812 30 50 BCEA C(#Cc1ccccc1)CNCCN1CCOCC1 19871970 LVBUAMWTMCTADZ-UHFFFAOYSA-N 244.338 0.960 30 50 BCEA C=C1CN=C(N[C@H](CO)CC2CC2)NC1 1776004255 PQBPTCSEHAFZAZ-JTQLQIEISA-N 209.293 0.252 30 50 BCEA Cn1nc(Br)nc1/C=N/O 2325791653 AFDWRTRLJWVCMO-QHHAFSJGSA-N 205.015 0.386 30 50 BCEA N#Cc1nc(CC(=O)O)oc1N1CCCC1 1857799213 RGRFMQXRFODHPA-UHFFFAOYSA-N 221.216 0.774 30 50 BCEA C=CCNS(=O)(=O)c1cccc2nonc12 2828653 ZEFPJEDBLQZKJF-UHFFFAOYSA-N 239.256 0.687 30 50 BCEA C=C[C@@H]1OCC[C@H]1C(=O)NCc1cnnn1C 1350013976 FCHAWWZMRXUJFE-ZJUUUORDSA-N 236.275 0.022 30 50 BCEA O=C1NCCN/C1=C\C(=O)c1ccc(F)cc1 204294 WMWJQAJQHVDGQG-YFHOEESVSA-N 234.230 0.612 30 50 BCEA CO/N=C(/C(=O)O)c1csc(N)n1 2167006 NLARCUDOUOQRPB-RUDMXATFSA-N 201.207 0.160 30 50 BCEA CN1CCN(c2cc(C#N)ccn2)CC1 19435232 UMQJVBUCVQRYCQ-UHFFFAOYSA-N 202.261 0.705 30 50 BCEA in-vitro CN/C=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319054 ZAQQQXVFSFKFHV-XCODYQFDSA-N 239.271 0.447 30 50 BCEA Cn1cccc(B2OC(C)(C)C(C)(C)O2)c1=O 169988752 PNRZXUANEKDDHK-UHFFFAOYSA-N 235.092 0.685 30 50 BCEA in-vitro COc1ncncc1B1OC(C)(C)C(C)(C)O1 216222700 HPNGQCHRRVSOLP-UHFFFAOYSA-N 236.080 0.784 30 50 BCEA C=CCN1CC[C@H](n2cc([N+](=O)[O-])cn2)C1=O 225571127 POZYPZSJPCENQB-VIFPVBQESA-N 236.231 0.751 30 50 BCEA CNC(=O)O/N=C(\N)c1ccc(C)cc1 22342522 RJJANDOEGIURLN-UHFFFAOYSA-N 207.233 0.971 30 50 BCEA C=C[C@H]1CCCC[N+]12CCS(=O)(=O)CC2 1615610474 HSHIZCXUEFGWPF-NSHDSACASA-N 230.353 0.970 30 50 BCEA CC#CC(=O)NC[C@@H]1CCC(F)(F)C(=O)N1 1875370367 MFJPMLKCBWXRPF-ZETCQYMHSA-N 230.214 0.040 30 50 BCEA CC[C@@H](CC#N)NS(=O)(=O)c1ncc[nH]1 309159822 YMYWKIPEIWZECO-ZETCQYMHSA-N 228.277 0.380 30 50 BCEA N#Cc1c[nH]cnc1=N[C@H]1C[C@H]1C(F)F 2325755329 XBJVIUUVCWXFFS-RQJHMYQMSA-N 210.187 0.836 30 50 BCEA CC(C)N1[C@@H](C)C[C@@H](O)N1C(=O)CC#N 5017987 UFOXQZIOFDLSIE-WCBMZHEXSA-N 211.265 0.465 30 50 BCEA CC#CC(=O)NCC(=O)N1CCC[C@H]1C 1875379283 PIIPXDSNCVXPMS-SECBINFHSA-N 208.261 0.137 30 50 BCEA C=CCN(CC=C)Cn1nc(O)ccc1=O 12343634 MWPXMYNAJQXGMK-UHFFFAOYSA-N 221.260 0.580 30 50 BCEA N#Cc1ccncc1N1CC[C@H](n2cncn2)C1 372474219 NSVYALACXPAXSF-NSHDSACASA-N 240.270 0.996 30 50 BCEA CC(C)(C)OC(=O)N1CCN(CC#N)C(=O)C1 146603359 VAFJSYPWZVTJGM-UHFFFAOYSA-N 239.275 0.589 30 50 BCEA C=C(C)C(=O)N1CCOC2(CCNCC2)C1 675051450 LNWAJKKLRRVRGS-UHFFFAOYSA-N 224.304 0.544 30 50 BCEA CC#CC(=O)N[C@H]1CCCC[C@@H]1C(N)=O 277347609 DZZRNKSKIFHEGH-IUCAKERBSA-N 208.261 0.170 30 50 BCEA CCOC(=O)[C@H]1C[C@H]2O[C@H]2C[C@H]1C(=O)OCC 17378914 IYOROGQDQVJIGK-FIRGSJFUSA-N 242.271 0.906 30 50 BCEA COc1ccc(/C=[N+](/C)[O-])c(C(=O)O)c1OC 2519734 SNVOOOQGWXYFLH-SDQBBNPISA-N 239.227 0.961 30 50 BCEA CN1C[C@H]2CN(Cc3cc(C#N)n(C)c3)C[C@H]2C1 194542143 IMLQSIAYSLDKOC-BETUJISGSA-N 244.342 0.890 30 50 BCEA C#CCN(C)CC(=O)N1CCCCCC1 225401736 ITLKHONFUYWECG-UHFFFAOYSA-N 208.305 0.954 30 50 BCEA C#CC(=O)NCc1c(C)nn(CC)c1C 754001696 ZTLHBFZTKMSHSK-UHFFFAOYSA-N 205.261 0.769 30 50 BCEA OCC[C@@]1(/N=C(/O)c2cnccn2)CCOC1 331334680 JKKSIGGVAHYYSO-LLVKDONJSA-N 237.259 0.323 30 50 BCEA CCN(C)S(=O)(=O)c1cncc(C#N)c1 289859496 QEOLKJMDYUZTMS-UHFFFAOYSA-N 225.273 0.594 30 50 BCEA N#Cc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)O3)ccn1 408313916 OIDOLTBYYWGVDG-TXEJJXNPSA-N 243.266 0.957 30 50 BCEA CC(C)(C)OC(=O)N[C@H](C=O)CC1OCCO1 958719565 PWNSYYPIXNUKHS-QMMMGPOBSA-N 245.275 0.842 30 50 BCEA Cc1cc(=O)[nH]c(SCC(=O)O)c1C#N 3102842 DEWBOXOLIKKUKF-UHFFFAOYSA-N 224.241 0.732 30 50 BCEA in-vitro CC(C)CN1N=C(C(=O)NCC#N)CCC1=O 130717822 FUOUQOQKNLMISH-UHFFFAOYSA-N 236.275 0.261 30 50 BCEA Cc1c(Cl)cnc(NC[C@H](O)CO)c1C#N 253393555 IDVLIQXTAZQFGI-ZETCQYMHSA-N 241.678 0.680 30 50 BCEA C#C[C@@H]1CCCCN(C(=O)CN(C)C(=O)C=C)C1 1875367071 WXXIEHOTEHIRQC-GFCCVEGCSA-N 248.326 0.893 30 50 BCEA N#Cc1cccn(C[C@H]2CCOC2)c1=O 393725716 AOMQRPAWAONISS-SECBINFHSA-N 204.229 0.756 30 50 BCEA O=C(O)c1ccc(B2OCCCO2)cc1 169747868 YYTULIYDVGLPGK-UHFFFAOYSA-N 206.006 0.517 30 50 BCEA in-vitro C=CCCS(=O)(=O)N[C@@H]1CCC[C@H]1CN 124513337 WWPGQUOTSZQXAL-VHSXEESVSA-N 232.349 0.609 30 50 BCEA O=C(O)CN1CCC[C@H](CS)C1=O 5134411 YQRNEFFCJKUMIN-ZCFIWIBFSA-N 203.263 0.239 30 50 BCEA CC(C)(COC[C@H]1CO1)COC[C@@H]1CO1 13783195 KUAUJXBLDYVELT-AOOOYVTPSA-N 216.277 0.843 30 50 BCEA in-vitro N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)[C@@H]1C(F)(F)F 257357233 MUKZXZPWDJZSKL-ZXFHETKHSA-N 231.133 0.101 30 50 BCEA C[C@H](O)CN1CCN(CCCC#N)C[C@@H]1C 229373619 ONOKVCHKNTZGKJ-RYUDHWBXSA-N 225.336 0.677 30 50 BCEA CO[C@H]1C[C@@H](CO)N(c2ccc(C#N)nc2)C1 343718645 RLNMGAPAQQYJHO-RYUDHWBXSA-N 233.271 0.539 30 50 BCEA CC#CC(=O)N[C@H]1CCOC[C@H]1OCC 801192223 IFTYLYPTYJZEIU-VHSXEESVSA-N 211.261 0.320 30 50 BCEA Cn1cnc2c1CCC[C@H]2C(=O)N=C1CCON1 2325807079 YUWSEPJTXHLAOO-MRVPVSSYSA-N 248.286 0.690 30 50 BCEA COc1ccc([C@H](C#N)C(N)=O)cc1OC 71773272 GNZKXGLVLCJYPN-QMMMGPOBSA-N 220.228 0.796 30 50 BCEA N#CC[C@@H]1[C@H]2C[C@H]3O[C@H]4[C@H]2[C@H]2O[C@H]2[C@H]4[C@H]31 257357036 LSMCEKVFBLMZBG-PFTXCFOBSA-N 203.241 0.947 30 50 BCEA Cc1[nH]nc(CCC(=O)N2CC(C#N)C2)c1C 1857690705 PGWSCCDNUQLBEL-UHFFFAOYSA-N 232.287 0.941 30 50 BCEA CC#CC(=O)N[C@@H]1CCC[C@H]1C(=O)NC 801179835 FPJDUYFTJCTDQT-RKDXNWHRSA-N 208.261 0.041 30 50 BCEA CN/C(N)=N/C(=O)c1cc(Cl)ccc1O 15988089 TWPWRNGGCXPMDB-UHFFFAOYSA-N 227.651 0.720 30 50 BCEA CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1 17970372 SRVJKTDHMYAMHA-WUXMJOGZSA-N 236.300 0.812 30 50 BCEA aggregator,world Cn1cc(Br)c(/C=N/O)n1 252483517 FDFKQLHHHNRNCN-FARCUNLSSA-N 204.027 0.991 30 50 BCEA C=CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 101365658 ZJQSHODURBRJRN-BGZDPUMWSA-N 207.229 0.335 30 50 BCEA C=CCN1CC[C@@H](Oc2cncnc2)C1=O 901704102 QPBYGQBCXRVZKO-SNVBAGLBSA-N 219.244 0.642 30 50 BCEA C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc(C#N)[nH]1 281685820 APEXWCFBNMUFRR-CBAPKCEASA-N 246.270 0.283 30 50 BCEA C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2379438 AMKHAJIFPHJYMH-ZETCQYMHSA-N 213.233 0.988 30 50 BCEA in-vitro C#CCN1CCCN(c2ncc(C)cn2)CC1 1776005589 KRUFZYOZELYQEV-UHFFFAOYSA-N 230.315 0.930 30 50 BCEA C=CCON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100697663 WQQGUJNCHYVEPU-AATLWQCWSA-N 219.240 0.911 30 50 BCEA COc1ncc(C(=O)NCC#N)cc1Cl 351972968 ZAYOZAJWRUYALP-UHFFFAOYSA-N 225.635 0.997 30 50 BCEA CN(C(=O)c1ccc(C#N)n1C)c1cn[nH]c1 1465578909 BLSZHDZOVIIHFV-UHFFFAOYSA-N 229.243 0.896 30 50 BCEA C=CCS(=O)(=O)NC(=O)[C@H]1OCC[C@H]1C 408493967 MNYHMCCSAVPGHI-SFYZADRCSA-N 233.289 0.043 30 50 BCEA O/C(=N/[C@H]1CCc2nc[nH]c2C1)c1cnc[nH]1 329134039 BOSCZEOKRCAUSX-ZETCQYMHSA-N 231.259 0.995 30 50 BCEA CC#CC(=O)NCCCc1nc(C2CC2)n[nH]1 1875363053 ATZZCKGXFZZRMS-UHFFFAOYSA-N 232.287 0.754 30 50 BCEA Cc1nnnn1Cc1ccc(C#N)s1 408522332 HTAFVQCAZLVOSK-UHFFFAOYSA-N 205.246 0.963 30 50 BCEA C=C(C)CO[C@@H]1[C@H]2C[C@@H]3[C@H](C2)S(=O)(=O)N[C@H]31 585122896 GQWDGRHWDSHWLG-OGBGREFGSA-N 243.328 0.658 30 50 BCEA CCOC(=O)c1sc(N=C(N)N)nc1C 19702520 HYYMOZMJVDQRAO-UHFFFAOYSA-N 228.277 0.533 30 50 BCEA in-vitro COc1nc(OCC#N)nc(N2CCCCC2)n1 4693925 IUOVORCSXJJAFE-UHFFFAOYSA-N 249.274 0.773 30 50 BCEA C=CCNC(=O)CCCC(=O)NCC=C 2772335 GPJYNGZPTDTXHY-UHFFFAOYSA-N 210.277 0.761 30 50 BCEA CCN(CC)c1nc(N)c(C#N)nc1C#N 4342602 YZZWCHQZJLVADT-UHFFFAOYSA-N 216.248 0.648 30 50 BCEA CCN1CCN(C(=O)C(C)(C)C#N)[C@H](C)C1=O 336453923 IAEFWHYLHOPUOI-SECBINFHSA-N 237.303 0.615 30 50 BCEA CC#CC(=O)N1CC[C@H](c2cc(O)nc(N)n2)C1 864844514 URMKPMBTBGFADY-QMMMGPOBSA-N 246.270 0.104 30 50 BCEA CC(C)(C)NS(=O)(=O)C1(C=O)CCC1 642882199 AIWBQBFVEQCSSM-UHFFFAOYSA-N 219.306 0.826 30 50 BCEA CC(=O)C(C(C)=O)=C(N)Nc1nc(C)cc(C)n1 2574782 XXNXFXYAFACSOV-UHFFFAOYSA-N 248.286 0.854 30 50 BCEA O=C(O)C1=CN2CCC3=CC=C[C@H](C1=O)[C@H]32 12343599 BRELBFBIXZJBFE-WPRPVWTQSA-N 217.224 0.724 30 50 BCEA Oc1cnnc(N/N=C/c2ccccn2)n1 18024777 MWIFRGUKPXHEAT-VZUCSPMQSA-N 216.204 0.418 30 50 BCEA C#CCOCCOCCOCCOC 96503346 TYHJQPGPBRVOJZ-UHFFFAOYSA-N 202.250 0.316 30 50 BCEA in-vitro CN(C)S(=O)(=O)c1ccc(C#N)nc1 160987637 LREAFXHYKZFYAK-UHFFFAOYSA-N 211.246 0.204 30 50 BCEA O=C1[C@H](/N=C(/O)CO)CN1c1ccc(F)cc1 328587919 JOJDPWVYBIDEDF-SECBINFHSA-N 238.218 0.490 30 50 BCEA CN(C[C@@H]1CCOC1)c1nc(=N)c(C#N)c[nH]1 670457453 MBKVHMQLDYVUGL-QMMMGPOBSA-N 233.275 0.234 30 50 BCEA C/C(=N\NS(C)(=O)=O)c1ccc(O)cc1O 16666914 GKFIOKWHZHJGHB-UXBLZVDNSA-N 244.272 0.371 30 50 BCEA CC#CC(=O)NC[C@H]1CC[C@@H](c2cc[nH]n2)O1 1875379443 QKNFSDRRRWSUBJ-KOLCDFICSA-N 233.271 0.769 30 50 BCEA N#Cc1ncn(CC2CCC(=O)CC2)n1 329181335 NJYVCUPXYHDOJW-UHFFFAOYSA-N 204.233 0.909 30 50 BCEA COc1ccc(COC[C@H]2O[C@H]2CO)cc1 43763380 OTNRHTXFYIKOMD-NWDGAFQWSA-N 224.256 0.972 30 50 BCEA Nc1nonc1/C(=N\O)NCc1ccccc1 12376387 RDNDSCCANZUONG-UHFFFAOYSA-N 233.231 0.577 30 50 BCEA in-vivo CC#CC(=O)N[C@H]1CCN(c2ccn(C)n2)C1 1875363132 RWRDRXUZKKWQQG-JTQLQIEISA-N 232.287 0.138 30 50 BCEA CC#CC(=O)Nc1cc(-n2cnnn2)ccc1C 1775988392 PWLCGYJOUXYMCL-UHFFFAOYSA-N 241.254 0.933 30 50 BCEA OC[C@@H]1CCCN1/C(O)=N/CC[C@@H]1CCOC1 329759475 OXYKOEZHWUFDQX-MNOVXSKESA-N 242.319 0.784 30 50 BCEA NC(=S)NN=C1[C@H]2CC3C[C@H]1CC(O)(C3)C2 100423419 AQWJZFGBGIWZLJ-XTOKUROSSA-N 239.344 0.747 30 50 BCEA N#CCCn1nc(CC#N)c(C#N)c1N 238639733 YDIBALYWVLRXOT-UHFFFAOYSA-N 200.205 0.317 30 50 BCEA CC(C)Cn1cc(C(=O)NCC#N)cn1 182953778 KXPCGYWGHJILQB-UHFFFAOYSA-N 206.249 0.792 30 50 BCEA C=CCN1CCC[C@H]1C(=O)NCc1cc[nH]n1 820478045 KCYQDSCGPWAHTM-NSHDSACASA-N 234.303 0.676 30 50 BCEA C#CCN[C@@]1(C(=O)OC)C[C@@H](OCC)C1(C)C 189867699 IABDKCZEJLULOZ-ZWNOBZJWSA-N 239.315 0.956 30 50 BCEA COC1(OC)[C@H](C)C(C#N)(C#N)C1(OC)OC 333328 CLLQMTMFUOUOCX-MRVPVSSYSA-N 240.259 0.648 30 50 BCEA C#CCn1cc(CN(C)C(=O)C#CC)cn1 1875363250 NXPKICYRYHXAKF-UHFFFAOYSA-N 215.256 0.498 30 50 BCEA N#C[C@]12C=C[C@H]3[C@@H](C=C1)[C@]3(C#N)S2(=O)=O 247694726 YWTCKIGECPIJFO-YNFQOJQRSA-N 218.237 0.312 30 50 BCEA CN(C)[C@@H]1CCCN(c2nc(=N)c(C#N)c[nH]2)C1 670454122 NPVLMKHCCJMELO-SNVBAGLBSA-N 246.318 0.291 30 50 BCEA CC(C)(C)OC(=O)/N=C(\N)n1cccn1 6761741 IGSFMHYSWZUENI-UHFFFAOYSA-N 210.237 0.981 30 50 BCEA in-vitro C#CC1CN(C(=O)C2CCN(C(=O)C=C)CC2)C1 1875367106 GGRULSWMGDYOKO-UHFFFAOYSA-N 246.310 0.503 30 50 BCEA C=CC[C@@]1(CO)CCCN(C(=O)CN(C)C)C1 91656313 QSMWHKLBVKHDCV-CYBMUJFWSA-N 240.347 0.725 30 50 BCEA C=CC[C@]1(CO)CCCN(C(=O)CN(C)C)C1 91656314 QSMWHKLBVKHDCV-ZDUSSCGKSA-N 240.347 0.725 30 50 BCEA O=C1C=CC(=O)[C@H]2[C@@H]1CC=C[C@H]2C(=O)O 100965322 HMHYLJXNGHJBJD-XSSZXYGBSA-N 206.197 0.588 30 50 BCEA NC(N)=NC(=O)Cc1ccccc1Cl 238602775 RZLRFAWVLZHUJC-UHFFFAOYSA-N 211.652 0.683 30 50 BCEA CCNC(NCC)=C(C(=O)OCC)[N+](=O)[O-] 170610672 PMLUCNIEPSUOJW-UHFFFAOYSA-N 231.252 0.214 30 50 BCEA CC#CC(=O)NC[C@@H]1CCCc2nccn21 1875370146 DDVLWAKFGMLARP-JTQLQIEISA-N 217.272 0.900 30 50 BCEA C#CCN(C)C(=O)[C@@H](C)OC[C@@H]1CCCO1 191096160 RVXCUJNAMUFQOU-MNOVXSKESA-N 225.288 0.662 30 50 BCEA CNc1nc2ccc(C)cn2c(=O)c1/C=N/O 48119 QDUQEUCRNUZCEH-WLRTZDKTSA-N 232.243 0.853 30 50 BCEA C=CCc1c(C)nc(NC(C)=O)[nH]c1=O 18125966 JPZVLDMZWQVWRW-UHFFFAOYSA-N 207.233 0.765 30 50 BCEA N#C[C@@H]1COCCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1O2 110660290 PCVYJRSJWDCMNS-GWOFURMSSA-N 236.271 0.305 30 50 BCEA C#C[C@H](C)NS(=O)(=O)c1ccc(OC)cc1 167050712 OJECQGKCESYTJP-VIFPVBQESA-N 239.296 0.995 30 50 BCEA CCC#CCN1CC[C@@H]2OCc3cnnn3[C@H]2C1 299782076 PEPYAZBGFIIZSX-STQMWFEESA-N 246.314 0.837 30 50 BCEA CO[C@H]1C[C@@H](CO)N(c2cc(C#N)ccn2)C1 343713255 PHMFKSARRJZDTA-QWRGUYRKSA-N 233.271 0.539 30 50 BCEA Cc1ccc2nc(C(=O)NCC#N)cn2c1 1626567006 POTYYARHRAJKBJ-UHFFFAOYSA-N 214.228 0.896 30 50 BCEA CC#CC(=O)NC1(C(N)=O)Cc2ccccc2C1 1875363108 OITJEOJJUVMONJ-UHFFFAOYSA-N 242.278 0.149 30 50 BCEA C#CCNC(=O)Cc1ccccc1[N+](=O)[O-] 22761720 AXUAFBHGHZKGNW-UHFFFAOYSA-N 218.212 0.887 30 50 BCEA NC(=S)N/N=C1\C(=O)Nc2ccc(F)cc21 100181431 ZLRNNWMQFVMCEI-UHFFFAOYSA-N 238.247 0.315 30 50 BCEA aggregator C[C@@](O)(/C(O)=N/[C@@H]1[C@H]2COC[C@H]21)C1CC1 329213161 IZDIYDRYBFXIMB-SJQPAMGKSA-N 211.261 0.749 30 50 BCEA CN(C)C(=NCc1nc(C2CC2)no1)N(C)C 170621545 HIBUIPIKKQUFOC-UHFFFAOYSA-N 237.307 0.926 30 50 BCEA CC(C)(C)c1cc(C(=O)NCC#N)n[nH]1 259579966 FLOCZEISZFOYQN-UHFFFAOYSA-N 206.249 0.961 30 50 BCEA C/N=C1\S/C(=C\C(=O)OC)C(=O)N1C 33643855 ZJUOVSFOFMVQCE-WPAMCMATSA-N 214.246 0.234 30 50 BCEA CC#CC(=O)Nc1ccc2c(c1)NC(=O)CO2 801107309 GJPZGKUJNYGFCP-UHFFFAOYSA-N 230.223 0.979 30 50 BCEA CS(=O)(=O)N/N=C/c1cccs1 436678 IPIQMLSJILVCCW-FNORWQNLSA-N 204.276 0.631 30 50 BCEA C=CCC[C@H](O)CN(C)[C@H]1CCS(=O)(=O)C1 246057272 VMOIGEGNYWYMIK-QWRGUYRKSA-N 247.360 0.432 30 50 BCEA NC(=NO)c1ncc(Br)cn1 584629518 XOGBKHOZHLHRMN-UHFFFAOYSA-N 217.026 0.334 30 50 BCEA C=C1CC(C/N=C2/NC[C@@H]3C[C@@H](O)CN23)C1 1776004769 WXDATUXQGXLWEN-WDEREUQCSA-N 221.304 0.347 30 50 BCEA C=CCNC(=O)C(=O)N[C@H]1CCCC[C@H]1C 2852557 MBVSRNNUXFGFJE-ZJUUUORDSA-N 224.304 0.984 30 50 BCEA N#Cc1cc([N+](=O)[O-])ccc1NCCN 21948758 CBELAFIZCQHUKB-UHFFFAOYSA-N 206.205 0.837 30 50 BCEA Cn1nncc1/C(O)=N/[C@@H]1C[C@@H]2OCCC[C@H]21 328694140 CTDRGMVHFCZNLH-XKSSXDPKSA-N 236.275 0.687 30 50 BCEA CN1CCOC[C@H](CNc2cccc(C#N)n2)C1 72158824 MMSJFCNGVWPLPC-LLVKDONJSA-N 246.314 0.943 30 50 BCEA N#Cc1c[nH]nc1I 82046846 JEISIEQLHQZCOF-UHFFFAOYSA-N 218.985 0.886 30 50 BCEA in-vitro CN(C)C(=O)NC1CCN(C(=O)CC#N)CC1 169889711 NEGCKJBWDOVDID-UHFFFAOYSA-N 238.291 0.162 30 50 BCEA C=C[C@H]1CCN(CCn2c(O)nc(C)cc2=O)C1 1506415983 BYSFRRVGHAAXRB-NSHDSACASA-N 249.314 0.765 30 50 BCEA C#CCC1CCN(C(=O)CCNC(=O)C=C)CC1 1875367776 MCXFOFXJCCSGGL-UHFFFAOYSA-N 248.326 0.941 30 50 BCEA C[C@@H](C#N)N1CCC(CN2CCOCC2)CC1 181559153 KHGJWCPGYDUSRK-LBPRGKRZSA-N 237.347 0.943 30 50 BCEA C[C@@]1(CO)C[C@@H](O)CN1Cc1cccc(C#N)c1 585116637 DBIUXBKVCSKCHJ-KGLIPLIRSA-N 246.310 0.876 30 50 BCEA O=C(CS)OCCCCOC(=O)CS 4558435 IPNDIMIIGZSERC-UHFFFAOYSA-N 238.330 0.713 30 50 BCEA in-vitro C=C1CN=C(N[C@H](C)C2(CO)CC2)NC1 1776003726 FWKROOVGEDHTPS-SECBINFHSA-N 209.293 0.252 30 50 BCEA CN(CCC(=O)O)c1cccnc1C#N 122164890 LRFQDSOTHDEORN-UHFFFAOYSA-N 205.217 0.864 30 50 BCEA O=C(NO)c1ccc(Br)nc1 307173819 DGTYHTGYOSBTOE-UHFFFAOYSA-N 217.022 0.963 30 50 BCEA N#Cc1c2c(cn(CC(=O)O)c1=O)CCC2 584840347 YCTFXSPZWBEQRG-UHFFFAOYSA-N 218.212 0.293 30 50 BCEA C=CCNC(=O)C(=O)NCc1ccc(F)cc1 2818100 OIHZJQBIHAXYSZ-UHFFFAOYSA-N 236.246 0.744 30 50 BCEA C=CCN1CCN(C2CCNCC2)C1=O 220408543 XBWBOQLNQVXEPI-UHFFFAOYSA-N 209.293 0.662 30 50 BCEA CN1CC[C@H](N(C)c2cc(C#N)ccn2)C1=O 287165511 FWFJNJIGWSRCRM-JTQLQIEISA-N 230.271 0.620 30 50 BCEA CC(=O)SCCC(=O)ON1C(=O)CCC1=O 2504611 ZRTJVRDXVSDKPX-UHFFFAOYSA-N 245.256 0.263 30 50 BCEA in-vitro C=C(C)C(=O)OC[C@@H](CO)OC(=O)C(=C)C 43199384 UKMBKKFLJMFCSA-SECBINFHSA-N 228.244 0.586 30 50 BCEA Cn1cc(B2OC(C)(C)C(C)(C)O2)ccc1=O 169794609 IJUNZKOKAXJGRQ-UHFFFAOYSA-N 235.092 0.685 30 50 BCEA in-vitro O=C(/C=N/O)Nc1cc([N+](=O)[O-])ccc1O 1775965003 PRQVTHNCRZYNAU-RUDMXATFSA-N 225.160 0.699 30 50 BCEA Cc1nnccc1N=C(O)N1CC(N(C)C)C1 330136906 ULUHOZZDHUHNRV-UHFFFAOYSA-N 235.291 0.576 30 50 BCEA C#CCN1Cc2ccccc2S1(=O)=O 238611467 VFSSSZORCQBBKC-UHFFFAOYSA-N 207.254 0.824 30 50 BCEA C=CCn1c(O)nnc1SCc1cnon1 1875272984 OYCBOQJHACQKPO-UHFFFAOYSA-N 239.260 0.845 30 50 BCEA N#CCC[C@H](C#N)Cn1nnc(C2CC2)n1 193417751 AJIWXNRABZPIRX-MRVPVSSYSA-N 216.248 0.994 30 50 BCEA CC#CC(=O)N[C@@H]1CCCC[C@H]1C(N)=O 277347612 DZZRNKSKIFHEGH-RKDXNWHRSA-N 208.261 0.170 30 50 BCEA O/N=C1/[C@H]2[C@@H]3[C@@H]4[C@@H]5C[C@H]([C@@H]1[C@@H]5C31OCCO1)[C@@H]24 253416778 CZSGOACVQQOBTK-BMCHMGDBSA-N 233.267 0.947 30 50 BCEA C=CCOn1c(=O)c(C)[n+]([O-])c2ccccc21 2844783 SNMVMTMZBODPOZ-UHFFFAOYSA-N 232.239 0.558 30 50 BCEA Cc1cc(C(=O)O)n2ncc(C#N)c2n1 136094432 WIQFQEFHPZWXAE-UHFFFAOYSA-N 202.173 0.608 30 50 BCEA OC[C@H]1CCCN1/C(O)=N/CC[C@H]1CCOC1 329759477 OXYKOEZHWUFDQX-WDEREUQCSA-N 242.319 0.784 30 50 BCEA CN(C)[C@@H]1CCC[C@H]1Nc1ncc(C#N)c(N)n1 826799243 YMOXMUMYCILMJY-NXEZZACHSA-N 246.318 0.825 30 50 BCEA CC[C@@H](OC)C(=O)N1CCn2nc(C#N)cc2C1 584888157 CKEIPTGRQPRNKW-LLVKDONJSA-N 248.286 0.522 30 50 BCEA CC(C)S(=O)(=O)CCCn1ccnc1C#N 120818142 LRDJGQCUYDZFAX-UHFFFAOYSA-N 241.316 0.968 30 50 BCEA C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccc(C#N)[nH]1 281685823 APEXWCFBNMUFRR-IONNQARKSA-N 246.270 0.283 30 50 BCEA CN(C)/C=C1\C(=O)CCN1C(=O)C(F)(F)F 95705258 GUUKWIFUEFOPDD-AATRIKPKSA-N 236.193 0.753 30 50 BCEA N#CC[C@@H]1[C@H]2C[C@H]3O[C@H]4[C@H]2[C@H]2O[C@@H]2[C@H]4[C@H]31 257357034 LSMCEKVFBLMZBG-GBOJFOSASA-N 203.241 0.947 30 50 BCEA CC1(C)OB(c2cccc(=O)[nH]2)OC1(C)C 169968946 MKKJTADNAAPSQP-UHFFFAOYSA-N 221.065 0.674 30 50 BCEA in-vitro CNC(=NCc1nncn1-c1ccccc1)NC 161498039 FHUZSSVIKCGZKH-UHFFFAOYSA-N 244.302 0.562 30 50 BCEA CNC(=O)O/N=C(\C)[C@H](C)[S@](C)=O 6019932 RCTCYOQIGNPQJH-BFIIJIPGSA-N 206.267 0.485 30 50 BCEA in-vitro C=CCCS(=O)(=O)NC[C@@H]1CCCNC1 236654780 FJTMSDZFRAOZPJ-SNVBAGLBSA-N 232.349 0.482 30 50 BCEA C#CCNC(=O)Cc1ccc(O)c(O)c1 238715402 VEGLLLDGXGAXKL-UHFFFAOYSA-N 205.213 0.390 30 50 BCEA O=C(NO)[C@H]1CC[C@H](C(=O)N2CCCC2)CC1 1875359120 VDHFQECPWGEIKK-MGCOHNPYSA-N 240.303 0.921 30 50 BCEA O=[S@@+]1(O)CC[C@H](NC(=S)S)C1 334159518 ORCMUXSLFVVHNI-BYPYZUCNSA-P 212.341 0.536 30 50 BCEA CCOC(=O)c1nc(C#N)c(N(C)C)o1 261203014 LYJOTVVKCRSCGQ-UHFFFAOYSA-N 209.205 0.789 30 50 BCEA N#Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1 2583772 RWUVZHFIVNNDBO-JTQLQIEISA-N 229.239 0.994 30 50 BCEA in-vitro O=[N+]([O-])c1ccccc1/C=N/Nc1nnn[nH]1 4065896 ZCDWMVKAOBBUKI-WEVVVXLNSA-N 233.191 0.554 30 50 BCEA CC(C)(C)OC(=O)N[C@@H](CS)C(=O)O 4521267 ATVFTGTXIUDKIZ-YFKPBYRVSA-N 221.278 0.894 30 50 BCEA biogenic,in-vitro C=CCN1C(=O)NC(=O)/C(=C/c2ccco2)C1=O 4728905 XATVXBOTVPGJPS-CLFYSBASSA-N 246.222 0.927 30 50 BCEA Nc1nc(CS)nc(CS)c1N 5041135 FEBZODAXFYGZMB-UHFFFAOYSA-N 202.308 0.501 30 50 BCEA C#CC(=O)N[C@H]1CCc2ccccc2NC1=O 1161568035 QUKQNKGSZROCMG-NSHDSACASA-N 228.251 0.689 30 50 BCEA C#CCC(CC#C)(C(=O)OC)C(=O)OC 1481000 AKISDSWMEPTCRL-UHFFFAOYSA-N 208.213 0.365 30 50 BCEA C=CCN1CC[C@@H](n2cc([N+](=O)[O-])cn2)C1=O 225571097 POZYPZSJPCENQB-SECBINFHSA-N 236.231 0.751 30 50 BCEA C[C@H](COC[C@H]1CO1)O[C@H](C)COC[C@@H]1CO1 250977460 HRYJRCRQCUEFLB-KKOKHZNYSA-N 246.303 0.611 30 50 BCEA COc1nc(C#N)c(N2CCOCC2)o1 283754 FIRNEPFBYSKBQD-UHFFFAOYSA-N 209.205 0.391 30 50 BCEA CN1C[C@H](Nc2ccc(C#N)nc2)CCC1=O 149421994 COPKJTWEMYLQQK-LLVKDONJSA-N 230.271 0.986 30 50 BCEA N#Cc1cnc(N[C@@H]2COC[C@H]2O)c(Cl)c1 296035949 PMNKHNGSXHNHMI-RKDXNWHRSA-N 239.662 0.778 30 50 BCEA C#CCOc1ccc(/C=C2/NC(=O)NC2=O)cc1 4182997 QRXPKHHRHINWSQ-DHZHZOJOSA-N 242.234 0.879 30 50 BCEA CN(CC#N)C[C@H]1CCc2nccn2C1 328648052 UIQTZSCJRKJZGG-SNVBAGLBSA-N 204.277 0.901 30 50 BCEA C[C@H]1Cc2ccccc2N1C(=N)N=C(N)N 6714207 IJFDVPAOUUJQQA-ZETCQYMHSA-N 217.276 0.646 30 50 BCEA CCN(CC(N)=O)C(=O)C#Cc1ccccc1 189662943 XMCIDOWHCMVJBZ-UHFFFAOYSA-N 230.267 0.372 30 50 BCEA COC[C@H]1CN/C(=N/CCC2(C)CC2)N1 1776003611 APQANGWKAWFQHP-SECBINFHSA-N 211.309 0.740 30 50 BCEA CN(CC/C(N)=N\O)C(=O)OC(C)(C)C 34928886 UZCLOPOHPILASZ-UHFFFAOYSA-N 217.269 0.990 30 50 BCEA C=CCN1CC[C@H](n2cnc(C#N)n2)C1=O 332395034 SNJVFAVGBVMRKC-QMMMGPOBSA-N 217.232 0.109 30 50 BCEA COC(=O)c1c2c([nH]c(=O)c1C#N)CCC2 230535544 GFGOBEIFQATJGK-UHFFFAOYSA-N 218.212 0.522 30 50 BCEA O/N=C1\[C@H]2[C@@H]3[C@@H]4[C@@H]5C[C@H]([C@@H]1[C@@H]5C31OCCO1)[C@@H]24 245231464 CZSGOACVQQOBTK-HHTOZBCPSA-N 233.267 0.947 30 50 BCEA C=CCCS(=O)(=O)N1CCNC[C@@H]1C 123508160 CDKMHRWFHMCXKO-VIFPVBQESA-N 218.322 0.186 30 50 BCEA C=C[C@@H](NC(=O)OC(C)(C)C)C(N)=O 238139962 LQMSWYOAOSGWNN-ZCFIWIBFSA-N 200.238 0.551 30 50 BCEA N#CCN1CCN(CC(F)(F)F)C(=O)C1 285409898 FTGNOEJASUPGMO-UHFFFAOYSA-N 221.182 0.216 30 50 BCEA C[C@@]1(CO)C[C@H](O)CN1Cc1cccc(C#N)c1 585116636 DBIUXBKVCSKCHJ-KBPBESRZSA-N 246.310 0.876 30 50 BCEA N#Cc1cnc2nc(-c3cccnc3)nn2c1N 20479448 BYKPZZKJNSCWLT-UHFFFAOYSA-N 237.226 0.640 30 50 BCEA in-vitro CC#CC(=O)N(CCOC)[C@H]1CCO[C@H]1C 1875363294 YTQHCIUHNZUJOJ-QWRGUYRKSA-N 225.288 0.662 30 50 BCEA CN/C=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100741578 ZAQQQXVFSFKFHV-NMTCXDENSA-N 239.271 0.447 30 50 BCEA biogenic CC#CC(=O)NC[C@H](C)NC(=O)c1cccnc1 1875379682 UNBSBGUGOYXUBV-JTQLQIEISA-N 245.282 0.339 30 50 BCEA COC1(OC)N=C(N)[C@@]2(C#N)C(C)(C)[C@@]12C#N 4814884 GHVCTOIZOUUPHK-VHSXEESVSA-N 234.259 0.364 30 50 BCEA Nc1ccccc1N/C=C1/C(=O)CNC1=O 100251899 VAVUEIKNEOHPJE-ALCCZGGFSA-N 217.228 0.264 30 50 BCEA C=C/C(O)=N/C[C@@](C)(O)c1cnn(C)c1 328597655 INJXOPDPYAVIRI-SNVBAGLBSA-N 209.249 0.770 30 50 BCEA CC[C@H]1C(=O)Nc2c(C#N)cnn2C1=O 229925485 ONKWRGPEBAOINP-LURJTMIESA-N 204.189 0.373 30 50 BCEA COc1ccc(/C(C)=N/N=C2NCCN2)cc1 150267 BWTRHXMZWNQTNY-OQLLNIDSSA-N 232.287 0.968 30 50 BCEA Cc1cnc(NN)c(B2OC(C)(C)C(C)(C)O2)c1 170007164 CZMQFHWDMIVYDA-UHFFFAOYSA-N 249.123 0.975 30 50 BCEA CC#CC(=O)N[C@H]1COc2ccccc2[C@H]1O 293026262 NEUVINVYNUMHHD-GXFFZTMASA-N 231.251 0.621 30 50 BCEA CC(C)=CCNc1c(C#N)c(=O)n(C)c(=O)n1C 276796069 QBZFURZXNBXMIF-UHFFFAOYSA-N 248.286 0.334 30 50 BCEA CC(C)=CC[C@]12C(=O)O[C@H]1C[C@]1(CO)O[C@H]21 238756499 NOIVROLINHAPPT-XPXLGCRWSA-N 224.256 0.788 30 50 BCEA biogenic C=CC(=O)OCCCCOC[C@H]1CO1 113442299 USWANRSZMQLWTG-VIFPVBQESA-N 200.234 0.911 30 50 BCEA N#Cc1ccc(=NC[C@@H]2CC(F)(F)CO2)[nH]n1 2325763464 WACGHDSWHPUMSB-QMMMGPOBSA-N 240.213 0.606 30 50 BCEA C=CCn1c(O)nnc1SC1COC1 952874728 JTTCPOPFMRZWKY-UHFFFAOYSA-N 213.262 0.661 30 50 BCEA CN(C[C@@H]1CCC(=O)N1)c1cccc(CC#N)n1 1875272087 ASIIMEFDIFTRBF-NSHDSACASA-N 244.298 0.862 30 50 BCEA CC#CC(=O)NC[C@@H](C)NC(=O)c1cccnc1 1875379683 UNBSBGUGOYXUBV-SNVBAGLBSA-N 245.282 0.339 30 50 BCEA C=C(NCCC(=O)O)[C@H]1C(=O)C=C(C)OC1=O 101453028 MSEMMVKDVWKPMH-JTQLQIEISA-N 239.227 0.210 30 50 BCEA CCNS(=O)(=O)Cc1ccccc1C#N 21014419 WROOJUUEFNWDSO-UHFFFAOYSA-N 224.285 0.998 30 50 BCEA CCOC(CC/N=C(\N)NC1CC1)OCC 241338581 MCAGODKTBUHNFC-UHFFFAOYSA-N 229.324 0.842 30 50 BCEA N#Cc1nccnc1N1[C@H]2CC[C@H]1CC(O)C2 111727980 BSKCNWOLFXYLHO-IUCAKERBSA-N 230.271 0.840 30 50 BCEA CC(C)C[C@H](C#N)CN1CC[C@H](C(N)=O)C1 583651366 LSMNIIGVGNQMAM-MNOVXSKESA-N 223.320 0.979 30 50 BCEA CC(=O)N[C@@H](Cc1cccc(C#N)c1)C(=O)O 2386628 ODSLGEVQHKOHHK-NSHDSACASA-N 232.239 0.690 30 50 BCEA in-vitro COc1cccc(/C=N/NC(N)=S)c1OC 1586630 AAYZMMZOBZXAFS-WUXMJOGZSA-N 239.300 0.871 30 50 BCEA Cc1c(Cl)cnc(NC[C@@H](O)CO)c1C#N 253393554 IDVLIQXTAZQFGI-SSDOTTSWSA-N 241.678 0.680 30 50 BCEA C#CCN(CC#N)C(=O)C[C@H]1CCCCO1 239351880 AAHJNGZUAGZKGL-LLVKDONJSA-N 220.272 0.931 30 50 BCEA N/C(COc1ccc(-c2nnco2)cc1)=N\O 12359650 RNDSGEINHPCNQK-UHFFFAOYSA-N 234.215 0.862 30 50 BCEA C[C@H]1[C@@]2(C)OCC(C#N)(C#N)[C@@]1(C#N)C(=N)O2 245238227 GTASZLFMJPVFAW-OVYXKVPISA-N 230.227 0.920 30 50 BCEA CN1CC[C@@H](C(=O)N[C@H](C#N)C2CC2)CC1=O 408060490 FJXNGVTZFQPPQQ-NXEZZACHSA-N 235.287 0.273 30 50 BCEA N#Cc1cnc(N[C@@H]2C=C[C@H](CO)C2)c(N)c1 585092891 SLMYICIJRYVGRT-WCBMZHEXSA-N 230.271 0.884 30 50 BCEA C[C@@H]1NC(=NCCn2cccn2)N[C@H]1C 1776003894 JLFOVMFTWYMDRS-IUCAKERBSA-N 207.281 0.209 30 50 BCEA C=C/C(O)=N/CC1(OCCO)CCOCC1 328598158 KOAZAFCQQFWCCB-UHFFFAOYSA-N 229.276 0.687 30 50 BCEA O/C(=N/Cc1nc(O)n[nH]1)[C@H]1CCCS1 330050515 LWMGRQLNZBROLN-RXMQYKEDSA-N 228.277 0.862 30 50 BCEA O=C1C=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C12OCCO2 252427826 HQKBGTDYJMQTDV-TURQNECASA-N 204.225 0.917 30 50 BCEA CC#CC(=O)N1C[C@H]2C[C@@H](F)[C@@H]1[C@@H]2C(=O)OC 1875380744 YDPQYZYLSSDDRU-YJFSRANCSA-N 239.246 0.368 30 50 BCEA CC#CC(=O)N1CC(C)(C)C[C@@H]1CC(N)=O 1875380788 ZTENGGSLJWLSHA-VIFPVBQESA-N 222.288 0.512 30 50 BCEA C=CC[C@@H](C(=O)OCC)C(=O)C(=O)OCC 2167645 UTKAKMZUQACWNX-MRVPVSSYSA-N 228.244 0.874 30 50 BCEA C=CCNC(=O)c1n[nH]c(=O)c2ccccc12 2171888 RHZKAEYCYUEAML-UHFFFAOYSA-N 229.239 0.839 30 50 BCEA COC(=O)c1c(N)c(C#N)c2n1CCC2 4178686 BTJSZGGQYCELGI-UHFFFAOYSA-N 205.217 0.675 30 50 BCEA C#C[C@H](COC)NC(=O)[C@H]1CCc2cncn2C1 585089944 HJBYGIVBYDYDFL-WDEREUQCSA-N 247.298 0.210 30 50 BCEA N#Cc1ccc(C[C@@H](N)CC(=O)O)cc1 2385899 YXRYZOCXTPVLRS-SNVBAGLBSA-N 204.229 0.903 30 50 BCEA COC(=O)c1ccc(C#CC(=O)O)cc1 200388018 LQGZAFUGYHMCEG-UHFFFAOYSA-N 204.181 0.909 30 50 BCEA CC(C)(O)C(C)(C)OB(O)c1cncc(C#N)c1 169980275 GZTLIRFACYMPJK-UHFFFAOYSA-N 248.091 0.207 30 50 BCEA N/C(=N\c1ccccc1)N1CCOCC1 5870596 MCQDWRJORJMTCH-UHFFFAOYSA-N 205.261 0.965 30 50 BCEA CN(C)C(=NCCCCn1ccnn1)N(C)C 170593857 LRMQAGIPMMSUFW-UHFFFAOYSA-N 238.339 0.538 30 50 BCEA C#Cc1cccc(NC(=O)CNC(=O)C#CC)c1 764388762 AGRSEPHBIGVSLL-UHFFFAOYSA-N 240.262 0.746 30 50 BCEA CCn1ccc(C(=O)N2CC(C#N)C2)cc1=O 1857687845 HYVWTCYPWNOMJS-UHFFFAOYSA-N 231.255 0.464 30 50 BCEA CC1(C)OB(c2cccoc2=O)OC1(C)C 1857784379 RORFENUVCGAQGH-UHFFFAOYSA-N 222.049 0.939 30 50 BCEA C#CC(C)(C)N1CCN(CC(=O)NCC=C)CC1 1614690681 GQHLRWZTVJARSN-UHFFFAOYSA-N 249.358 0.318 30 50 BCEA N=C(N)N/C(N)=N\c1cc(F)cc(F)c1 2243313 AMGKKUWXIHUMII-UHFFFAOYSA-N 213.191 0.394 30 50 BCEA C=C[C@@H](O)CN1C(=O)c2ccccc2C1=O 5601195 OWEYCEAOEGYVFC-MRVPVSSYSA-N 217.224 0.830 30 50 BCEA O=C1ON=C2[C@H]3C[C@H]4C[C@@]12C[C@@]1(C3)C(=O)ON=C41 195517688 TVSFAFGQDBXMHP-MTAJIIJVSA-N 246.222 0.618 30 50 BCEA Cc1cc(NC[C@@H](O)CN(C)C)nc(C)c1C#N 534666994 FHYCWZODQRIACW-LLVKDONJSA-N 248.330 0.905 30 50 BCEA C=CC(C)(C)C(=O)NCc1cnnn1C 1340978237 BPLYKLGKTSZRPI-UHFFFAOYSA-N 208.265 0.644 30 50 BCEA CC#CC(=O)N[C@]1(CO)CCc2ccccc21 1875376080 YRVQGBNCHDPJKY-AWEZNQCLSA-N 229.279 0.960 30 50 BCEA CN1CCC(=NC(=O)Cc2ccc(C=O)cc2)N1 2325893475 LUJRPHCLYGGXSZ-UHFFFAOYSA-N 245.282 0.807 30 50 BCEA NC1=C(c2ccccc2)C(=O)CN1CCO 3195528 TXJLNEUAJMLTLA-UHFFFAOYSA-N 218.256 0.191 30 50 BCEA Cc1ccn(CC(=O)N(C)C(C)C)c(=O)c1C#N 163863651 ZPDSQKHWXCDSSU-UHFFFAOYSA-N 247.298 0.895 30 50 BCEA Cn1nncc1B1OC(C)(C)C(C)(C)O1 169747320 BPWNCFRKHZLWOV-UHFFFAOYSA-N 209.058 0.114 30 50 BCEA Cn1nncc1/C(O)=N/CC1(CO)CCCC1 328633258 AVVYFNHQELCPSG-UHFFFAOYSA-N 238.291 0.672 30 50 BCEA C=CC(=O)N(CC)CC(=O)N1CC[C@](C)(C#N)C1 912707659 ZZVJLLDSSXRICE-CYBMUJFWSA-N 249.314 0.783 30 50 BCEA C#C[C@@H](C[C@H]1CCOC1)NC(=O)C#CC 1875370242 HMWYUOOTYWUZAH-MNOVXSKESA-N 205.257 0.554 30 50 BCEA Oc1ccc(/C=N/N2CCOCC2)c(O)c1 1752490 JTRITFLEVNBQEG-XYOKQWHBSA-N 222.244 0.764 30 50 BCEA N#Cc1ccc(CN2C(=O)CNC2=O)cc1 3361157 DGRMGFWJQPHVGO-UHFFFAOYSA-N 215.212 0.610 30 50 BCEA CNC(=O)ON=CC(C)(C)S(C)(=O)=O 255285087 YRRKLBAKDXSTNC-UHFFFAOYSA-N 222.266 0.151 30 50 BCEA CC#CC(=O)NCCn1nnc2ccccc21 1179755941 DRXVUIZQAPRMJB-UHFFFAOYSA-N 228.255 0.571 30 50 BCEA [N-]=[N+]=CC(=O)ON1C(=O)c2ccccc2C1=O 1772718369 QMXJDVFBNTXEML-UHFFFAOYSA-N 231.167 0.041 30 50 BCEA Nc1nnnn1/N=C/c1ccccc1F 524051 GONUNSHPXJEBLE-VZUCSPMQSA-N 206.184 0.277 30 50 BCEA CCOC(=O)/C=C/C(=N/O)C(=O)OCC 2028757 GLBWGBBRYJWTFT-LXGGSRJLSA-N 215.205 0.499 30 50 BCEA C=C(C)CN1CCN(C(=O)[C@H]2C=CCN2)CC1 952969711 FXVKGOGYKRWROS-GFCCVEGCSA-N 235.331 0.235 30 50 BCEA CO[C@H]1C[C@@H](CO)N(c2nc(C)cc(C#N)n2)C1 310783824 SGDMBMIDNITVLB-QWRGUYRKSA-N 248.286 0.243 30 50 BCEA Cn1nnc2c[n+](CC(=O)C(C)(C)C)ccc21 4753892 LVNQPNGFHQGTGN-UHFFFAOYSA-N 233.295 0.871 30 50 BCEA CN/C(N)=N/Cc1ccc(OC)c(F)c1 169973660 QNXXQMLJEWGMBQ-UHFFFAOYSA-N 211.240 0.868 30 50 BCEA CN1C(=O)[C@@H]([N+](=O)[O-])C(=O)c2ccccc21 5668813 UNWGBPXMJLXDOR-QMMMGPOBSA-N 220.184 0.491 30 50 BCEA CC#CC(=O)N[C@@]1(CO)CCc2ccccc21 1875376081 YRVQGBNCHDPJKY-CQSZACIVSA-N 229.279 0.960 30 50 BCEA C[C@@H]1CN(c2cc(C#N)ccn2)C[C@H]1C(N)=O 284588677 KAACUSLIMPAVHJ-PSASIEDQSA-N 230.271 0.511 30 50 BCEA C#CC[C@H]1CCC[N+]2(CCS(=O)(=O)CC2)C1 1775988976 WRHITENUBBVWBJ-LBPRGKRZSA-N 242.364 0.665 30 50 BCEA Cn1ccc(B2OC(C)(C)C(C)(C)O2)cc1=O 169968995 AVJRGCKNVZTWQH-UHFFFAOYSA-N 235.092 0.685 30 50 BCEA CC#CC(=O)N[C@H](c1ncon1)C(C)C 803215782 DITRYKQXQNUPSF-VIFPVBQESA-N 207.233 0.906 30 50 BCEA N=C(N)N/C(N)=N/c1ccc(F)cc1F 6505509 AKYXEMYENQTFQJ-UHFFFAOYSA-N 213.191 0.394 30 50 BCEA C#CCN(C)[C@H](C(N)=O)c1ccccc1 170611969 QPMMNKOASUNQQU-NSHDSACASA-N 202.257 0.778 30 50 BCEA O=C(O)C1=CN2CCC3=CC=C[C@@H](C1=O)[C@@H]32 226772928 BRELBFBIXZJBFE-PSASIEDQSA-N 217.224 0.724 30 50 BCEA C=CCCS(=O)(=O)N1CCC[C@H]([C@@H](C)N)C1 252571328 XUNPAWKGDRWOMI-MNOVXSKESA-N 246.376 0.952 30 50 BCEA C#CCN(CC#N)C(=O)Cc1cccnc1 281519454 LHWUGRSHSRDZGR-UHFFFAOYSA-N 213.240 0.609 30 50 BCEA CC#CC(=O)N[C@@H]1CCc2ncc(Cl)n2C1 1875366218 POHBBFARKTXCGW-MRVPVSSYSA-N 237.690 0.991 30 50 BCEA CC#CC(=O)NCCn1cc([C@@H]2CCOC2)cn1 1875369670 AQAIMDOJVHQZBL-LLVKDONJSA-N 247.298 0.527 30 50 BCEA N#C/C(=N\OCC(N)=O)C(=O)Nc1ccccc1 4721466 XCSBCXFLJDYXCS-OQLLNIDSSA-N 246.226 0.007 30 50 BCEA C=CCNC(=O)N[C@@H]1C[C@@H](OCC)[C@@H]1OC 221835060 SYBIAHKRMJJRCN-OPRDCNLKSA-N 228.292 0.664 30 50 BCEA Cc1cccn2c(CC(=O)NCC#N)cnc12 1775994336 SNQXHILBNKKQNS-UHFFFAOYSA-N 228.255 0.825 30 50 BCEA Cn1c(N)c(C#N)c(Cl)c(F)c1=O 63772345 ZXJITMIOFQKIOQ-UHFFFAOYSA-N 201.588 0.632 30 50 BCEA C=CC(=O)N1CC(O/C(O)=N/C(C)C)C1 328599049 PYWNOHYGBIKASD-UHFFFAOYSA-N 212.249 0.722 30 50 BCEA Cc1cncc(NC(=O)C(=O)N(C)CCC#N)c1 338830243 OLNKMLLGOAQBQM-UHFFFAOYSA-N 246.270 0.701 30 50 BCEA CC#CCN1CCC(F)(F)[C@@H](CO)C1 334389810 SCANRBCRBUNBOT-SECBINFHSA-N 203.232 0.959 30 50 BCEA COC1(OC)N=C(N)[C@]2(C#N)C(C)(C)[C@@]12C#N 100288233 GHVCTOIZOUUPHK-NXEZZACHSA-N 234.259 0.364 30 50 BCEA C#CCNC(=O)c1ccc(N(C)C[C@@H](C)O)nc1 189504552 YFHLXOWWMBISAN-SNVBAGLBSA-N 247.298 0.262 30 50 BCEA C(CCOC[C@@H]1CO1)COC[C@@H]1CO1 1615312 SHKUUQIDMUMQQK-NXEZZACHSA-N 202.250 0.597 30 50 BCEA in-vitro CCOC(=O)c1ccc(N=C(N)N)cc1 5650694 WCBGYTIRMLODMA-UHFFFAOYSA-N 207.233 0.768 30 50 BCEA CC#CC(=O)N1CC[C@@H](c2cc(O)nc(N)n2)C1 864844513 URMKPMBTBGFADY-MRVPVSSYSA-N 246.270 0.104 30 50 BCEA N#CCC(=O)N1CCC[C@H](N2CCCCC2=O)C1 369972607 GPVHQOWYQKDRGF-NSHDSACASA-N 249.314 0.904 30 50 BCEA C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O 57001 FAKRSMQSSFJEIM-RQJHMYQMSA-N 217.290 0.628 30 50 BCEA biogenic,fda CC#CC(=O)N[C@@H]1C[C@H](C)n2ncnc21 1330906297 XJOXTOQOKVWNHF-JGVFFNPUSA-N 204.233 0.423 30 50 BCEA C[C@H](CCOC[C@H]1CO1)OC[C@@H]1CO1 4577049 JROOCDXTPKCUIO-KXUCPTDWSA-N 202.250 0.596 30 50 BCEA CN1CC[C@@H](CN(C)C(=O)c2cc(C#N)c[nH]2)C1 267112455 CCBSQYSQQJQELE-SNVBAGLBSA-N 246.314 0.910 30 50 BCEA N/C(Cc1ccc(C/C(N)=N\O)cc1)=N\O 16082786 POWAAUQSLKNYFI-UHFFFAOYSA-N 222.248 0.264 30 50 BCEA C#CCOCCOCCOCCN=[N+]=[N-] 200015639 KHDVJPZKKSKIPQ-UHFFFAOYSA-N 213.237 0.980 30 50 BCEA CC(C)[C@H](C#N)NC(=O)[C@H](O)C1CCC1 332074971 YABCQPRIZSIMCS-VHSXEESVSA-N 210.277 0.812 30 50 BCEA C[C@@H]1CN(C(=O)CC(C)(C)C#N)C[C@H]1C(N)=O 284780791 HZORBZHHFAQKIB-RKDXNWHRSA-N 237.303 0.506 30 50 BCEA CC(C)(C)OC(=O)N1CCN[C@H](C#N)C1 16697279 CBFXRUGJRMBDFG-MRVPVSSYSA-N 211.265 0.719 30 50 BCEA in-vitro CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ncn1 206114513 RQWYFXADYJWGOP-UHFFFAOYSA-N 249.123 0.842 30 50 BCEA COc1cc(N)c(/C(N)=N\O)cc1OC 4912400 UUIWEMBCNJKANK-UHFFFAOYSA-N 211.221 0.381 30 50 BCEA CCCCN1CCN(C(=O)C2(C#N)CC2)CC1=O 67514772 NJMBVWAFIHTMMC-UHFFFAOYSA-N 249.314 0.761 30 50 BCEA CO[C@]1(/C(O)=N/[C@@H]2[C@H]3COC[C@H]32)CCOC1 330109652 PLWITDRIAILMLE-UYAYMFIHSA-N 227.260 0.393 30 50 BCEA N=C(N)N/N=C/c1ccc([N+](=O)[O-])cc1 128273 YQHGSFFPDDIVIK-VZUCSPMQSA-N 207.193 0.412 30 50 BCEA CC(=O)N1CCc2ccc(C#N)nc2CC1 1875321315 DFPKZGGDNUESIG-UHFFFAOYSA-N 215.256 0.900 30 50 BCEA CC#CC(=O)N(CCC#N)C1CCOCC1 1875363062 DTZNFZSXPMAWCZ-UHFFFAOYSA-N 220.272 0.931 30 50 BCEA N#Cc1cccc(N2[C@H]3CC[C@@H]2CC(=O)NC3)n1 65428233 UQVSWCBEHDNEDX-MNOVXSKESA-N 242.282 0.811 30 50 BCEA C=CCN1CCN(C(=O)[C@H]2C[C@@H]2C)CC1 20569467 YYLHTXIIFQWLTB-QWRGUYRKSA-N 208.305 0.973 30 50 BCEA CC1(C#N)CN(C(=O)COC(F)F)C1 334165188 AHFMYWDTOJEANN-UHFFFAOYSA-N 204.176 0.598 30 50 BCEA N#Cc1ccc(N[C@@H]2CNC(=O)C2)c(F)c1 225821628 ZZDZJAKKHUXUTP-QMMMGPOBSA-N 219.219 0.998 30 50 BCEA COc1ccc2c(C)nc(N=C(N)N)nc2c1 19228541 ZJBMSSBTCGJZEE-UHFFFAOYSA-N 231.259 0.852 30 50 BCEA biogenic,in-vitro CC#CC(=O)N[C@@H]1CC(=O)N2CCCC[C@@H]12 1875363302 APBBLCDDHIGOTA-ZJUUUORDSA-N 220.272 0.279 30 50 BCEA CC#CC(=O)NC1CC(NC(=O)C2CCC2)C1 1875365022 CABYZOICVPUVBE-UHFFFAOYSA-N 234.299 0.573 30 50 BCEA CCCCB1OC(=O)CN(C)CC(=O)O1 170161444 YVALLLRUHYHWPU-UHFFFAOYSA-N 213.042 0.307 30 50 BCEA C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccc(C#N)[nH]1 281685825 APEXWCFBNMUFRR-VXNVDRBHSA-N 246.270 0.283 30 50 BCEA N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C1C(F)(F)F 71778555 MUKZXZPWDJZSKL-QWWZWVQMSA-N 231.133 0.101 30 50 BCEA COc1ccc(/C=N/NC(N)=S)cc1OC 5640304 QUQXICHUDASLHF-WUXMJOGZSA-N 239.300 0.871 30 50 BCEA biogenic CC1(C)OB(c2cnc3ncnn3c2)OC1(C)C 1857785342 HTTJYHQQHKUXCP-UHFFFAOYSA-N 246.079 0.424 30 50 BCEA N#CCC(=O)N[C@H](O)C(Cl)(Cl)Cl 2577618 BQTQWELXEBAEEU-SCSAIBSYSA-N 231.466 0.705 30 50 BCEA N#C[C@@H]1COCCN1C(=O)C1[C@@H]2CCC[C@@H]12 245339265 ROUIPYVFGSAVCH-OPRDCNLKSA-N 220.272 0.783 30 50 BCEA C#C[C@@H](C)NS(=O)(=O)c1ccc(OC)cc1 167050822 OJECQGKCESYTJP-SECBINFHSA-N 239.296 0.995 30 50 BCEA COCC/N=C1/NC[C@H]2CSCCN12 1776004161 OBDBTKKHXVETOU-QMMMGPOBSA-N 215.322 0.009 30 50 BCEA C=CCNC(=S)N(C)[C@H]1CCS(=O)(=O)C1 4754766 NRJUZULTTFIXOW-QMMMGPOBSA-N 248.373 0.166 30 50 BCEA CC1(COC(=O)c2ccn(CC#N)n2)COC1 1875287646 SQZCYLJCLABOCZ-UHFFFAOYSA-N 235.243 0.600 30 50 BCEA C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc(C#N)[nH]1 281685814 APEXWCFBNMUFRR-APPZFPTMSA-N 246.270 0.283 30 50 BCEA N#CCON1C(=O)c2ccccc2C1=O 2255754 BCBJYVTZIYROMB-UHFFFAOYSA-N 202.169 0.738 30 50 BCEA COc1ccc(C(=O)C(=O)O)cc1C#N 725262048 SZKMEKAIFLYYJA-UHFFFAOYSA-N 205.169 0.834 30 50 BCEA C=C(C)Cn1c(N)c(N=O)c(=O)n(CC)c1=O 4797505 RXQDSAAZBLKQQY-UHFFFAOYSA-N 238.247 0.586 30 50 BCEA CC#CC(=O)NCC[C@@]1(O)CCCOC1 846596256 LKWFPGPTAGNRSN-NSHDSACASA-N 211.261 0.058 30 50 BCEA N#CCNC(=O)[C@H]1CCCCN1c1ncccn1 1775988396 RYBHJHNTXHMVAV-SNVBAGLBSA-N 245.286 0.475 30 50 BCEA NC1=C(c2ccccc2)C(=O)CN1CCCO 3181398 PMQJXEZLFAAMKY-UHFFFAOYSA-N 232.283 0.581 30 50 BCEA CC#CC(=O)N[C@]1(CO)C[C@@H](OCC)C1(C)C 801217955 NLSQCAOTSHHXIU-MFKMUULPSA-N 239.315 0.692 30 50 BCEA CN1C(=O)CN(C(=O)CC#N)[C@@H]1c1ccccc1 335680252 PGPVSPCFRSKJFV-CYBMUJFWSA-N 243.266 0.899 30 50 BCEA Cn1ncc(F)c1B1OC(C)(C)C(C)(C)O1 716539562 NHDIMTDIBLALHW-UHFFFAOYSA-N 226.060 0.858 30 50 BCEA CC1(C)OB(c2cnc(N)cn2)OC1(C)C 169858432 CBNIRWXQQRNRJY-UHFFFAOYSA-N 221.069 0.358 30 50 BCEA Cc1nn(C)nc1B1OC(C)(C)C(C)(C)O1 1857787178 MJBMOOSYQXCLDR-UHFFFAOYSA-N 223.085 0.423 30 50 BCEA C#CCON1C(=O)c2ccccc2C1=O 1639574 HBGZBVPXPDNXOV-UHFFFAOYSA-N 201.181 0.847 30 50 BCEA in-vitro CC(C)(O)C#Cc1cncc(C(=O)O)c1 4299332 YHPRXKWSTJOFBT-UHFFFAOYSA-N 205.213 0.902 30 50 BCEA in-vitro CNC(=NC[C@H](c1cccnc1)N(C)C)NC 170653817 DVCKYQUILQNWIQ-LLVKDONJSA-N 235.335 0.479 30 50 BCEA CN(C)[C@H]1CN(Cc2cccc(C#N)c2)C[C@@H]1O 580509918 FOAHXJUFTQVUTR-KBPBESRZSA-N 245.326 0.665 30 50 BCEA CCOC(=O)C1=C(C)N/C(=C\N(C)C)C1=O 55125661 IHUASKZRDZRHOC-VURMDHGXSA-N 224.260 0.399 30 50 BCEA Cc1nc(N)ncc1B1OC(C)(C)C(C)(C)O1 169747181 SYJMHOBGFXCKRG-UHFFFAOYSA-N 235.096 0.666 30 50 BCEA C#C[C@](C)(CC)NC(=O)[C@H]1CCCCC(=O)N1 408522646 LAABMZPRUDINLX-ZWNOBZJWSA-N 236.315 0.963 30 50 BCEA CC#CC(=O)NCCc1ccc(N2CCC2)nc1 1875370716 AJDBQTSAYYJVQD-UHFFFAOYSA-N 243.310 0.974 30 50 BCEA N#CCn1ncn(-c2ccccc2)c1=O 6927925 JOZUGJSZIAOVNS-UHFFFAOYSA-N 200.201 0.558 30 50 BCEA C[C@H]1CC[C@H](Cn2c(N)nc(C#N)c2C#N)O1 191070449 XPWARCONAIJFPN-JGVFFNPUSA-N 231.259 0.776 30 50 BCEA N#Cc1ccnc(N2C[C@H](F)C[C@H]2C(N)=O)c1 284442140 AJTBGKQHTMAMGU-BDAKNGLRSA-N 234.234 0.355 30 50 BCEA N#Cc1nccn1CCCN1CCOCC1 120819287 XNDUSSJCZRVLLV-UHFFFAOYSA-N 220.276 0.477 30 50 BCEA COc1cccc(/C=N/NS(C)(=O)=O)c1 431596 QUVXQKJMQUUFLE-JXMROGBWSA-N 228.273 0.578 30 50 BCEA C/C(=N/NC(N)=S)C(C)(C)CC(=O)O 9209381 DRJKTVBFSLVFQX-YHYXMXQVSA-N 217.294 0.696 30 50 BCEA C/N=C(/NCCn1cccn1)NC(C)C 113771025 UTQSVRVTGQDDGV-UHFFFAOYSA-N 209.297 0.457 30 50 BCEA CC1(C)OB(c2cnc(O)c(N)c2)OC1(C)C 170006027 CJMLUYGTLUTKQX-UHFFFAOYSA-N 236.080 0.669 30 50 BCEA CCOC(=O)[C@@H](O)C#C[Si](C)(C)C 197901648 KGHJOCNNONUDLT-QMMMGPOBSA-N 200.310 0.791 30 50 BCEA in-vitro C#CCN(C)C/C=C/C(=O)N[C@H]1CCCOC1 1875387741 VQHIFLQTTNLBDC-NTYUQYKDSA-N 236.315 0.403 30 50 BCEA N/C(=N\O)N/N=C/COc1ccc(Cl)cc1 43761383 BPOAAYWCPVRJEW-LFYBBSHMSA-N 242.666 0.998 30 50 BCEA N#CC1CCN(S(=O)(=O)C2CC2)CC1 70908735 UCYJUHUZUVRJKE-UHFFFAOYSA-N 214.290 0.714 30 50 BCEA CC#CC(=O)N[C@@]1(C(N)=O)CCC[C@@H]1C 1875363088 IGUNUHRJHLBLIY-KWQFWETISA-N 208.261 0.170 30 50 BCEA COc1ccc([C@H]2[C@@H](C(N)=O)C2(C#N)C#N)cc1 42494 ULDLGWLCWYEEFD-QWRGUYRKSA-N 241.250 0.927 30 50 BCEA N=C(N)N/C(N)=N\c1cccc([N+](=O)[O-])c1 5785242 WEOIHIYCKWSSBW-UHFFFAOYSA-N 222.208 0.024 30 50 BCEA C=C[C@H]1[C@@H](N2CCOCC2)C(C)(C)S1(=O)=O 19300211 PPKQIZNQFPCWJI-VHSXEESVSA-N 245.344 0.449 30 50 BCEA NC(N)=NC[C@H](O)CCc1ccccc1 273339645 MKHLBDSUJTWKMY-SNVBAGLBSA-N 207.277 0.254 30 50 BCEA C=CCNS(=O)(=O)c1ccc(N)cc1 4137014 ZAYPEKUIXUZNDI-UHFFFAOYSA-N 212.274 0.733 30 50 BCEA in-vitro C/C(C[C@]1(O)/C(=N/O)CCc2nonc21)=N\O 4843985 FDEIDFRJDUVOMZ-YWHSMLCWSA-N 240.219 0.274 30 50 BCEA C=CCN1CCN(C(=O)[C@H]2C[C@H]2C)CC1 20569465 YYLHTXIIFQWLTB-MNOVXSKESA-N 208.305 0.973 30 50 BCEA CC#CC(=O)NC[C@H]1CC(F)(F)CO1 1875369977 UHYPMACGSZRNJH-SSDOTTSWSA-N 203.188 0.550 30 50 BCEA N#Cc1ccc(N2CCO[C@H](CN)C2)cc1 159514033 LTRHEQWHDKYBSG-GFCCVEGCSA-N 217.272 0.722 30 50 BCEA N#CC1CN(C(=O)CCn2ccccc2=O)C1 590488254 YANKGALHWWBJKU-UHFFFAOYSA-N 231.255 0.220 30 50 BCEA CCOC(=O)c1cn(CC(C)(C)O)nc1C#N 1875346604 IXJNHBZIHXKNRG-UHFFFAOYSA-N 237.259 0.702 30 50 BCEA CN(C)C1CN(c2nccnc2C#N)C1 270921456 WKVYXVNONAJEMD-UHFFFAOYSA-N 203.249 0.098 30 50 BCEA COCC1(C(=O)N2CC(C#N)C2)CCC1 590485366 LOBLDHYSKDSECR-UHFFFAOYSA-N 208.261 0.785 30 50 BCEA CC#CC(=O)NCC1(O)CCN(C(C)C)CC1 801169365 VKCNNJCZGLSWPD-UHFFFAOYSA-N 238.331 0.361 30 50 BCEA COC1(OC)[C@@H](C)C(C#N)(C#N)C1(OC)OC 333326 CLLQMTMFUOUOCX-QMMMGPOBSA-N 240.259 0.648 30 50 BCEA C#CCNC(=O)c1ccc2c(c1)OCO2 41634845 DJPBGUXGALVGCW-UHFFFAOYSA-N 203.197 0.778 30 50 BCEA Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C=O)n1 169974762 SOSDLPVXZCCRHR-UHFFFAOYSA-N 236.080 0.532 30 50 BCEA Cc1cc(C#N)nc(N2CC[C@@H](N(C)C)C2)n1 231901198 YSDIGSNDQVLSNP-LLVKDONJSA-N 231.303 0.797 30 50 BCEA CC(C)n1ccnc1Cn1cnc(C#N)n1 299656612 ZICDMOJFVRTBMK-UHFFFAOYSA-N 216.248 0.975 30 50 BCEA C=CCOC(=O)N1CC2(CCNCC2)C1 397006142 SFRFZWUDCIIBIC-UHFFFAOYSA-N 210.277 0.994 30 50 BCEA CCOC(=O)CN1CCC/C1=N\C(N)=O 2482958 LSIRRWBECDGWIJ-YRNVUSSQSA-N 213.237 0.123 30 50 BCEA C[C@@H]1CC[C@H](Cn2c(N)nc(C#N)c2C#N)O1 191070432 XPWARCONAIJFPN-HTQZYQBOSA-N 231.259 0.776 30 50 BCEA CC#CC(=O)N(CC(=O)OC)CC1CC1 1875363078 GPJKZNMKQYVEQK-UHFFFAOYSA-N 209.245 0.421 30 50 BCEA Oc1ccc(/C=N/Nc2nnn[nH]2)c(O)c1 4065898 UNZIYGQISYJOHZ-RUDMXATFSA-N 220.192 0.057 30 50 BCEA C=CCNC(=S)N(C)[C@@H]1CCS(=O)(=O)C1 4754765 NRJUZULTTFIXOW-MRVPVSSYSA-N 248.373 0.166 30 50 BCEA C#CCNS(=O)(=O)CC(=O)c1ccccc1 725375956 QTBGJQRJMOGOOI-UHFFFAOYSA-N 237.280 0.422 30 50 BCEA CC#CC(=O)NC[C@@H](OC)[C@@H]1CCOC1 855209284 DYLYIRMJTYDSKE-NXEZZACHSA-N 211.261 0.177 30 50 BCEA O=C1CNC(=O)/C1=C\Nc1ccccc1O 100345769 OQCHLICWIZRAIB-ALCCZGGFSA-N 218.212 0.387 30 50 BCEA C#C[C@@H](NC(=O)NCCc1cnccn1)C(C)C 225594084 WRCICSUDZDKXLV-GFCCVEGCSA-N 246.314 0.976 30 50 BCEA C/N=C1\S[C@H](CC(=O)O)C(=O)N1C 12367499 JYCIIMYFSHYOEI-NFUDMSOPSA-N 202.235 0.021 30 50 BCEA COc1ccc(/C=C2\C(=O)CNC2=O)cc1 12341233 XUEXKEKOXPEVND-UXBLZVDNSA-N 217.224 0.778 30 50 BCEA CN(C)C(=S)N[C@@]1(C)CC[S@@+](=O)(O)C1 334159503 MCPFLWZPIYVGTD-QMMMGPOBSA-P 237.370 0.557 30 50 BCEA C=CCOC[C@@H]1Cn2nc([N+](=O)[O-])nc2O1 2870930 XCIGYDSRMPHJCR-LURJTMIESA-N 226.192 0.150 30 50 BCEA C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 257357589 OZTVAFJNNWFWLW-NZHYYXIDSA-N 232.276 0.325 30 50 BCEA CN(CC#N)C(=O)c1cnc(N(C)C)cn1 330620283 JOZHVYOIRZMHFV-UHFFFAOYSA-N 219.248 0.138 30 50 BCEA N#Cc1cc(I)c[nH]c1=O 38537248 DHNUUSNUUZTHEN-UHFFFAOYSA-N 246.007 0.851 30 50 BCEA in-vitro Cc1nn(C[C@H](O)C(F)(F)F)cc1C#N 336569579 XFKTVEQFSJDQTQ-ZETCQYMHSA-N 219.166 0.986 30 50 BCEA CCOC(=O)C(=O)[C@H]1C(=O)C(O)=C(CC)C1=O 71782966 WLXWXTURFDSTCC-ZCFIWIBFSA-N 240.211 0.109 30 50 BCEA CCOC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@H]1C(=O)OCC 104072202 IYOROGQDQVJIGK-JXUBOQSCSA-N 242.271 0.906 30 50 BCEA C=CCCS(=O)(=O)N(C)[C@H](C)CN 225478062 IHNONOPTNBICAI-MRVPVSSYSA-N 206.311 0.171 30 50 BCEA O=C1CSC(/N=C/c2ccccc2O)=NN1 2546684 TWZCADJBZXWILY-VZUCSPMQSA-N 235.268 0.945 30 50 BCEA C#CCN(C)c1ncc([N+](=O)[O-])c(N)n1 170611222 HNIBAGQPRBHSKK-UHFFFAOYSA-N 207.193 0.036 30 50 BCEA C#C[C@H]1CCCN(C2=NCC(=C)CN2)C1 1776004227 PAUSYDDHYLJMTL-NSHDSACASA-N 203.289 0.847 30 50 BCEA CC#CC(=O)N[C@H](C)[C@@H](C)n1cncn1 1875363162 WJGCLSCRFBIWCW-RKDXNWHRSA-N 206.249 0.367 30 50 BCEA CC[C@]1(C)[C@]2(C#N)C(N)=NC(OC)(OC)[C@]12C#N 294591 WCKQQLMOCYKKAO-OUAUKWLOSA-N 248.286 0.754 30 50 BCEA CCOc1ccc(/C=N/NS(C)(=O)=O)cc1 433358 UOEIPCOAEDCVRE-DHZHZOJOSA-N 242.300 0.968 30 50 BCEA CC[C@@H]1C(=O)Nc2c(C#N)cnn2C1=O 229925480 ONKWRGPEBAOINP-ZCFIWIBFSA-N 204.189 0.373 30 50 BCEA N#CC#Cc1ccc(-n2cc(CN)nn2)cc1 328578952 BCNYIOOGVCSCOQ-UHFFFAOYSA-N 223.239 0.601 30 50 BCEA CC#CC(=O)NCc1c(O)nnc2c1CCCC2 1875367580 QSKAAXJQGOFXNZ-UHFFFAOYSA-N 245.282 0.701 30 50 BCEA C=CCN1C(=O)C[C@H](N2CCCCC2)C1=O 19881930 NPKHKMJDUDLHFJ-JTQLQIEISA-N 222.288 0.786 30 50 BCEA CCOC(=O)C(=O)C1=CN[C@H]2C=CC=C[C@@H]12 103551084 NXMNNKTUEQSXOD-WPRPVWTQSA-N 219.240 0.717 30 50 BCEA N=C(N)N/N=C/c1cccc([N+](=O)[O-])c1 128269 JHQBXISEDNTZOP-VZUCSPMQSA-N 207.193 0.412 30 50 BCEA O=C1CSC(/N=C/c2ccc(O)cc2)=NN1 2546682 AVAVJIRBVKRPMT-VZUCSPMQSA-N 235.268 0.945 30 50 BCEA Nc1nonc1N/N=C/c1ccc(O)c(O)c1 4737571 DTCVXCOBHCCGQQ-NYYWCZLTSA-N 235.203 0.509 30 50 BCEA O/C(=N/Cc1nc(O)n[nH]1)[C@@H]1CCCS1 330050516 LWMGRQLNZBROLN-YFKPBYRVSA-N 228.277 0.862 30 50 BCEA Nc1nnnn1/N=C/c1ccc([N+](=O)[O-])cc1 1229134 ISHYOQGJQBGALQ-BJMVGYQFSA-N 233.191 0.046 30 50 BCEA N=C(N/N=C/c1ccc(O)cc1)c1nonc1N 3637735 CWLYKZIFHIAKNF-WLRTZDKTSA-N 246.230 0.306 30 50 BCEA N#CCNC(=O)Cc1c[nH]c2ncccc12 339926509 QWJUDSARQDCCOS-UHFFFAOYSA-N 214.228 0.745 30 50 BCEA NC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1 1634280 ZZXOVAMRYINPPB-UHFFFAOYSA-O 241.270 0.956 30 50 BCEA N/C(Cn1cnc(Cl)c1Cl)=N\O 4285979 UPBRBPFKJJVGFA-UHFFFAOYSA-N 209.036 0.936 30 50 BCEA CC1(C)CN(c2cnc(C#N)cn2)C[C@@H]1O 279321065 CLRJOGSFBREJHD-VIFPVBQESA-N 218.260 0.555 30 50 BCEA N#C[C@@H]1CN(C(=O)c2ccc[nH]2)CCN1C1CC1 377680052 VHQUAVFFDYHANE-LLVKDONJSA-N 244.298 0.827 30 50 BCEA N#Cc1cccc(N2CCC([C@H](O)CO)CC2)n1 1772804140 HLWUXVTZCAKPNS-GFCCVEGCSA-N 247.298 0.523 30 50 BCEA COC(=O)C[n+]1ccccc1CCC#N 2810104 MFUNZGWHSYGWTL-UHFFFAOYSA-N 205.237 0.603 30 50 BCEA Cc1cc(C)nc(/N=C(\N)N2CCOCC2)n1 4178490 DKCVBDHHCJHLCS-UHFFFAOYSA-N 235.291 0.372 30 50 BCEA Cc1c(B2OC(C)(C)C(C)(C)O2)cnc(N)c1N 170006104 JEKSDLNPBVRKPP-UHFFFAOYSA-N 249.123 0.854 30 50 BCEA CC#CC(=O)N(CCOC)Cc1ccnn1C 801278153 GIDJDVWEDQXTKE-UHFFFAOYSA-N 235.287 0.418 30 50 BCEA Oc1cccc(/C=N/N2CCOCC2)c1O 108952 FXBUJUXZRQJNIR-XYOKQWHBSA-N 222.244 0.764 30 50 BCEA CN(C)CCNC=C1C(=O)CC(C)(C)CC1=O 100443907 GVYHFDRQLVJIJR-UHFFFAOYSA-N 238.331 0.980 30 50 BCEA CC#CC(=O)NCCCCn1ccnc1 801155733 BKGJHGQXTBPJMV-UHFFFAOYSA-N 205.261 0.803 30 50 BCEA CC#CC(=O)N[C@H]1CCC[C@@H]1C(=O)NC 801179834 FPJDUYFTJCTDQT-IUCAKERBSA-N 208.261 0.041 30 50 BCEA O=C(O)[C@H](Cc1ccccc1)[n+]1cc(O)on1 33679507 RXLGQQZITSJUNA-VIFPVBQESA-O 235.219 0.536 30 50 BCEA C=CCCS(=O)(=O)N1CCC[C@H]([C@H](C)N)C1 225478533 XUNPAWKGDRWOMI-QWRGUYRKSA-N 246.376 0.952 30 50 BCEA COC(=O)[C@H](CS)NC(=O)OC(C)(C)C 4501373 NJGIAKIPSDCYAC-LURJTMIESA-N 235.305 0.983 30 50 BCEA C=CCCO[C@H](C)C(=O)N[C@H]1CCCNC1 120405276 PRNQHYSIVKAJHZ-MNOVXSKESA-N 226.320 0.836 30 50 BCEA C#CCCn1c(-c2ncccn2)noc1=O 170668206 LRQKJFZICQZULI-UHFFFAOYSA-N 216.200 0.317 30 50 BCEA COC(=O)c1ccc(CN(C)C(=O)[C@@H]2CO2)cc1 1875372243 ATFDOLHXLYNWHQ-NSHDSACASA-N 249.266 0.830 30 50 BCEA C=CCOC(=O)CC[C@H](N)C(=O)OCC=C 34620507 JQTAOTLIRWYSFQ-VIFPVBQESA-N 227.260 0.552 30 50 BCEA 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 245231467 CZSGOACVQQOBTK-XDAHBUPTSA-N 233.267 0.947 30 50 BCEA C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)CCCC#N 257365891 AOALFMIDULUKRE-NXEZZACHSA-N 245.348 0.160 30 50 BCEA Cn1cc(C#N)cc1C(=O)NCC[C@@H]1CCCN1 97532522 NWNVRHOHAOENAQ-NSHDSACASA-N 246.314 0.769 30 50 BCEA Cc1ccc(S(=O)(=O)NCC#N)cc1 3164331 KOOBRRKKRKKSMZ-UHFFFAOYSA-N 210.258 0.797 30 50 BCEA N#CCN[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 18148735 QJXCRJUNINNCNL-JTQLQIEISA-N 247.229 0.571 30 50 BCEA Cc1cc(C#N)nc(N2CC[C@H](N(C)C)C2)n1 231901201 YSDIGSNDQVLSNP-NSHDSACASA-N 231.303 0.797 30 50 BCEA CN(C)C(=S)N[C@]1(C)CC[S@@+](=O)(O)C1 334159502 MCPFLWZPIYVGTD-MRVPVSSYSA-P 237.370 0.557 30 50 BCEA C[C@@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@H](CO)O1 190829104 RPDVNBXJJMGUIO-PSASIEDQSA-N 249.270 0.108 30 50 BCEA C#CCN(C)C(=O)[C@H](CC)N1CCCC1=O 191052686 NRUXDMDOPHVHLG-JTQLQIEISA-N 222.288 0.479 30 50 BCEA C=C[C@@H](O)[C@@H]1O[C@H]1/C=C/[C@@H]1O[C@H]1[C@@H](C)O 6037044 DLVJMFOLJOOWFS-INMLLLKOSA-N 212.245 0.005 30 50 BCEA in-vitro CC#CC(=O)NC[C@@H]1c2ccccc2C(=O)N1C 863007640 ZRYKCEPMRJCJHI-GFCCVEGCSA-N 242.278 0.953 30 50 BCEA C#CC(C)(C)OC[C@H](O)CN1CCN(C)CC1 22916826 RHQDRLBJRBYJPS-GFCCVEGCSA-N 240.347 0.023 30 50 BCEA O=C1OCCN/C1=C/C(=O)c1ccccc1 100331043 SHMMZGJZZGDTSL-CSKARUKUSA-N 217.224 0.900 30 50 BCEA C=CCNC(=O)N[C@@]1(C)CCS(=O)(=O)C1 4559408 DWPCXUKKKRATQN-VIFPVBQESA-N 232.305 0.049 30 50 BCEA N#CCC(=O)NCCOC(=O)c1ccco1 6251524 BGDGDMIDDPCNIX-UHFFFAOYSA-N 222.200 0.466 30 50 BCEA C=C1CS(=O)(=O)C[C@H]1NC(=S)NC(C)C 22341530 MNQILUVDTFEBKP-MRVPVSSYSA-N 248.373 0.212 30 50 BCEA C=CCO[C@@H]1CO[C@@H]2[C@H](OCC=C)CO[C@H]12 217470866 VPRMGOPLYBDBLB-DDHJBXDOSA-N 226.272 0.926 30 50 BCEA C=C(C)C(=O)OCCOC(=O)CCC(=O)O 2564809 ZEWLHMQYEZXSBH-UHFFFAOYSA-N 230.216 0.514 30 50 BCEA N/C(CC(=O)NCc1ccccc1)=N\O 3886456 QOJRMUCEMSJURY-UHFFFAOYSA-N 207.233 0.439 30 50 BCEA in-vitro N#Cc1cnc2nc(C(F)(F)F)nn2c1N 4342643 GHSUTSXPAIJGGS-UHFFFAOYSA-N 228.137 0.597 30 50 BCEA in-vitro CS(=O)(=O)O[C@@H]1C[C@@H]2C=C[C@@H]3CC(=O)[C@@H]1[C@H]32 101046284 OSQASHAYZUHYMJ-HYDRHDSHSA-N 242.296 0.742 30 50 BCEA C=CC[C@H]1NC(=O)[C@@H](CCOC(C)C)NC1=O 1875319605 JZPQIVPWVWKLBV-NXEZZACHSA-N 240.303 0.361 30 50 BCEA CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)O 2560852 IVKMLPKBZQTAMQ-LURJTMIESA-N 214.221 0.878 30 50 BCEA in-vitro CCC[C@H](CN=c1nc(N)c(C#N)c[nH]1)N(C)C 584901361 SYJOETGUSJXZHX-SNVBAGLBSA-N 248.334 0.495 30 50 BCEA N#Cc1ccccc1NC=C1C=NNC1=O 1857777759 VNZSZIQXNQUOOD-UHFFFAOYSA-N 212.212 0.970 30 50 BCEA C#C[C@@](C)(CC)OC[C@@H](O)CN1CCOCC1 12421382 BHSVFIYPSNGSDF-STQMWFEESA-N 241.331 0.498 30 50 BCEA N/C(=N\OC(=O)C1CC1)c1ccccn1 15798968 GWGHHXDHBQCSTK-UHFFFAOYSA-N 205.217 0.655 30 50 BCEA C=C(C)CNC(=O)NCCc1cnn(C)c1 156315292 YBEZGKQDYZCFLQ-UHFFFAOYSA-N 222.292 0.838 30 50 BCEA C#CC(=O)NCCc1cn2cccc(C)c2n1 754060046 NAXVQJCCYSLSAB-UHFFFAOYSA-N 227.267 0.935 30 50 BCEA C[C@H]1CN(c2ccc(C#N)cn2)CCN1 52783322 USAKGOYBWIQOPV-VIFPVBQESA-N 202.261 0.751 30 50 BCEA N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C1C(F)(F)F 71778554 MUKZXZPWDJZSKL-IMJSIDKUSA-N 231.133 0.101 30 50 BCEA C#CCN(CC#N)CC(=O)NC1CCCC1 252485013 GMGSXIMQVSUVGX-UHFFFAOYSA-N 219.288 0.504 30 50 BCEA CC#CC(=O)NCc1ccc2nonc2c1 1179755938 DQVLPUIJPBUXSZ-UHFFFAOYSA-N 215.212 0.862 30 50 BCEA C=C[C@](C)(O)C(=O)N1CC[C@@H](COCC)C1 408523191 PPMLYYUDMVJRBK-PWSUYJOCSA-N 227.304 0.808 30 50 BCEA N#CCN1C(=O)c2ccc(F)cc2C1=O 176779783 DXWXPFPQLOASMR-UHFFFAOYSA-N 204.160 0.945 30 50 BCEA CC1=CC(=O)CC(C)(C)[C@]12O[C@@H]2[C@H](O)[C@H](C)O 299817617 LDFIUMMLDMSDPH-WHIUSJLISA-N 240.299 0.811 30 50 BCEA biogenic N#CC1(NC(=O)c2cc3c(cn2)OCCO3)CC1 580553794 FWJZEVHCEUXVQU-UHFFFAOYSA-N 245.238 0.639 30 50 BCEA C#CCOC(=O)/C=C(\C)C(=O)OCC#C 44122583 YFLJDHKRHNQMPT-CMDGGOBGSA-N 206.197 0.286 30 50 BCEA N#CCCCCNC(=O)c1cncnc1 230874904 YUQLIUPGHUQJGI-UHFFFAOYSA-N 204.233 0.900 30 50 BCEA C[C@@H]1[C@@]2(C)OCC(C#N)(C#N)[C@@]1(C#N)C(=N)O2 245238228 GTASZLFMJPVFAW-POZPLHJXSA-N 230.227 0.920 30 50 BCEA Cc1ccc(S(=O)(=O)N/C(N)=N/C#N)cc1 5545363 ZAOFSZCSLCYFGY-UHFFFAOYSA-N 238.272 0.069 30 50 BCEA CCOC(=O)[C@H](C#N)NC(=O)OC(C)(C)C 74938117 KJUZWYMGERWKTL-ZETCQYMHSA-N 228.248 0.966 30 50 BCEA in-vitro CCC#CCN1CCn2nc(CO)cc2C1 217711175 MCZXIEKYLRPQBK-UHFFFAOYSA-N 219.288 0.604 30 50 BCEA N#CCCS(=O)(=O)c1ccc(N)cc1 2023281 FOYCHQIYZYGFJU-UHFFFAOYSA-N 210.258 0.956 30 50 BCEA O=C1C=C[C@H](O)[C@H]2CC=C[C@@H](C(=O)O)[C@@H]12 105063040 IZTKKSDDRFMLJJ-ODXREFDESA-N 208.213 0.379 30 50 BCEA N#CC1(CN[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)CC1 591663589 CHDNXNHSFIDGAV-XQQFMLRXSA-N 249.358 0.867 30 50 BCEA CC#CC(=O)NCC(C)(C)N1CCOCC1 282587416 FEAGTCFXLDWSMG-UHFFFAOYSA-N 224.304 0.237 30 50 BCEA N#Cc1ccc(N2CC(N3CCNC3=O)C2)nc1 288822915 AVYALPDYRZSWHJ-UHFFFAOYSA-N 243.270 0.167 30 50 BCEA C=C1CN=C(N[C@H](C)c2ccon2)NC1 1776004525 SWGNZLRICIVHSW-MRVPVSSYSA-N 206.249 0.841 30 50 BCEA CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C#N 39957294 UNVNZVOSYRUJTH-JGVFFNPUSA-N 212.249 0.880 30 50 BCEA in-vitro O=C(O)[C@@H]1C=CC[C@@H]2[C@H](O)C=CC(=O)[C@H]21 100855064 IZTKKSDDRFMLJJ-FDDDBJFASA-N 208.213 0.379 30 50 BCEA COC(=O)C(=O)Nc1ccc(C#N)cc1 71774244 FYVKXVXMMZGFFM-UHFFFAOYSA-N 204.185 0.670 30 50 BCEA CC1(CO)[C@H]2C=C[C@H]1C(C#N)(C#N)C2(C#N)C#N 101080858 OWHFLXWKAUYBBQ-NXEZZACHSA-N 238.250 0.868 30 50 BCEA O=C1C=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C12OCCO2 252427827 HQKBGTDYJMQTDV-YSSBGUOXSA-N 204.225 0.917 30 50 BCEA Cc1nsc(N2CCS(=O)CC2)c1C#N 408005024 RCCQLHVRNGKAKX-UHFFFAOYSA-N 241.341 0.892 30 50 BCEA CC1=NNC(=O)N(/N=C/c2cccnc2)C1 5457915 QHMTXANCGGJZRX-WUXMJOGZSA-N 217.232 0.817 30 50 BCEA in-vitro CC1=CC(=O)[C@H](C(=O)/C=C/N(C)C)C(=O)O1 19702539 MSHRPAGNDWEUJF-YEZKRMTDSA-N 223.228 0.277 30 50 BCEA N#C[C@@H]1COCCN1C(=O)[C@H]1C[C@H]2CC[C@H]1O2 110660294 PCVYJRSJWDCMNS-CHWFTXMASA-N 236.271 0.305 30 50 BCEA CN(C)S(=O)(=O)c1ccc(F)cc1C#N 151740784 RNTGMJULCSCCLI-UHFFFAOYSA-N 228.248 0.948 30 50 BCEA C#CCN(C)Cc1ncnn1CC(C)C 170611957 GJCFOORQNTTYKO-UHFFFAOYSA-N 206.293 0.999 30 50 BCEA Cc1cc(C#N)nc(N[C@@H](C)c2nnc[nH]2)n1 230432081 LVHSQQWLDQGTPS-ZETCQYMHSA-N 229.247 0.948 30 50 BCEA O=C(O)C1=CN2CCC3=CC=C[C@@H](C1=O)[C@H]32 18192542 BRELBFBIXZJBFE-SCZZXKLOSA-N 217.224 0.724 30 50 BCEA CC#CC(=O)N[C@H]1CCc2nc(C(C)C)nn2C1 801167945 HMPJAPVUXNVICW-JTQLQIEISA-N 246.314 0.856 30 50 BCEA Cc1cc2nnc(C#N)c(NCN(C)C)n2n1 66324774 NNLDHFIVOFYKKN-UHFFFAOYSA-N 231.263 0.235 30 50 BCEA N#CCC1(O)CN(Cc2cnn3ccccc23)C1 191917714 RCFGPBLNFDSMSD-UHFFFAOYSA-N 242.282 0.795 30 50 BCEA C[C@@H]1CN(/C=C2\C=CC=CC2=O)NC1=O 198509032 SXPYMESPAVHOEL-KGOFQHAKSA-N 204.229 0.548 30 50 BCEA C=CCCS(=O)(=O)N1CCC[C@@H]([C@@H](C)N)C1 237405202 XUNPAWKGDRWOMI-GHMZBOCLSA-N 246.376 0.952 30 50 BCEA C#CCOCCC(=O)NCc1cc(C)nc(O)c1 820372349 WABFQHOULJWBEX-UHFFFAOYSA-N 248.282 0.752 30 50 BCEA CC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1C#N 84249979 LKHZFNXKDVXDPA-SFYZADRCSA-N 212.249 0.880 30 50 BCEA C[C@@H](C[S@@](C)=O)Nc1cnc(C#N)cn1 119179475 RFIRTCQZBDCNDZ-ZIDLFYJRSA-N 224.289 0.527 30 50 BCEA O=C1Oc2ccccc2C(=O)/C1=C\NCCO 205786976 PDPATKFKFXVUMC-VQHVLOKHSA-N 233.223 0.254 30 50 BCEA C(CCOC[C@@H]1CO1)COC[C@H]1CO1 1615310 SHKUUQIDMUMQQK-AOOOYVTPSA-N 202.250 0.597 30 50 BCEA in-vitro C=CCOc1nc(O)nc(OCC=C)n1 2527926 VSZARHUCMHICLD-UHFFFAOYSA-N 209.205 0.707 30 50 BCEA N#CC12C=C[C@@H]3[C@@H](C=C1)C3(C#N)S2(=O)=O 101036923 YWTCKIGECPIJFO-LGUIWLBCSA-N 218.237 0.312 30 50 BCEA C1CC(CN=C2NCC3(CN2)COC3)C1 2325792021 VIQUPULXQQILGI-UHFFFAOYSA-N 209.293 0.352 30 50 BCEA C(CCOC[C@H]1CO1)COC[C@H]1CO1 1615311 SHKUUQIDMUMQQK-UWVGGRQHSA-N 202.250 0.597 30 50 BCEA in-vitro N#C[C@@H]1CCCN(c2ncccc2C(N)=O)C1 32534884 KPMSQGMJRGOEJY-VIFPVBQESA-N 230.271 0.920 30 50 BCEA CC#CC(=O)N[C@@H]1CCCC[C@@H]1C(N)=O 277347608 DZZRNKSKIFHEGH-DTWKUNHWSA-N 208.261 0.170 30 50 BCEA CC(C)[C@@H](CO)CNC(=O)c1ccc(C#N)nc1 345966532 UUKCOUKFMWUWOH-LLVKDONJSA-N 247.298 0.948 30 50 BCEA C=C(C)C[C@H](C)C(=O)Nn1ccc(O)nc1=O 585128760 MXSIIHMHXJXXDL-QMMMGPOBSA-N 237.259 0.621 30 50 BCEA C=C1C[C@@H]1C(=O)N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@H]12 1875271150 CLWVRPWIOKGILK-LRPJSKTQSA-N 221.256 0.788 30 50 BCEA CN(C)c1nnnn1-c1ccc(C#N)cc1 1387304 ITWRCJYVOJARAW-UHFFFAOYSA-N 214.232 0.600 30 50 BCEA CC(C)NC1=CC(=O)C(NC(C)C)=CC1=O 102322211 PGALAPCRIUJGRC-UHFFFAOYSA-N 222.288 0.902 30 50 BCEA N#Cc1nccc(N2CCN(CCF)CC2)n1 402657160 MHIIVELSTOSYJH-UHFFFAOYSA-N 235.266 0.440 30 50 BCEA N#Cc1ccccc1[C@H]1CNC[C@@H]1C(=O)O 12954680 IHZBMIWAIOOPFC-MNOVXSKESA-N 216.240 0.946 30 50 BCEA N#Cc1cccc(CN2C(=O)CC[C@H]2C(N)=O)c1 147918591 TWCQNFDSVJZEEN-NSHDSACASA-N 243.266 0.535 30 50 BCEA COC(=O)[C@H]1CN([C@H](C)C#N)C[C@@H](C)O1 248456564 LSEGQFPQUKVULB-IWSPIJDZSA-N 212.249 0.161 30 50 BCEA C=CCCCC/N=C(/N)N1CCOCC1 252572636 ZPMRQBYIDGHPJR-UHFFFAOYSA-N 211.309 0.990 30 50 BCEA C=CCOC(=O)N1CCC2(CC1)CNC(=O)C2 65458870 YFFIYMHEKMMOBK-UHFFFAOYSA-N 238.287 0.911 30 50 BCEA N#CC1(NC(=O)c2cccc(=O)[nH]2)CCCC1 229980560 VVJPGGJXVBKDLU-UHFFFAOYSA-N 231.255 0.941 30 50 BCEA CC#CC(=O)N1CC(OC(=O)NC(C)C)C1 292323516 OXRSBHBQUGPGGL-UHFFFAOYSA-N 224.260 0.355 30 50 BCEA C=CCN1CCC[C@H]1C(=O)N1CCCNCC1 820478079 QTRYJNUHOBJXOO-LBPRGKRZSA-N 237.347 0.459 30 50 BCEA N#CCCCCSCc1nc(N)nc(N)n1 161148620 CRXITTDCGPCAMI-UHFFFAOYSA-N 238.320 0.963 30 50 BCEA C#CCN(C)C(=O)CNC(=O)c1cccs1 191037760 WNZFMHHXYOSHPY-UHFFFAOYSA-N 236.296 0.570 30 50 BCEA CN(C(=S)S)[C@H]1CC[S@@+](=O)(O)C1 334157973 DBZBSXFTWOHIGH-YFKPBYRVSA-O 226.368 0.878 30 50 BCEA N#Cc1cccc(NC(=O)N[C@H](CO)CCO)c1 1875330056 KXTBBLQWYWOFNB-NSHDSACASA-N 249.270 0.423 30 50 BCEA CC#CC(=O)NC1C(C)(C)C(O)C1(C)C 1875370371 MIUHDGUIESPBIJ-UHFFFAOYSA-N 209.289 0.921 30 50 BCEA CCOC(=O)[C@](C#N)(CCC#N)NC(C)=O 6655821 XDZICPUBRGXQII-SNVBAGLBSA-N 223.232 0.252 30 50 BCEA C=C[C@@](C)(O)C(=O)N1CC[C@H](COCC)C1 408523189 PPMLYYUDMVJRBK-CMPLNLGQSA-N 227.304 0.808 30 50 BCEA C=C1C[C@H]1C(=O)N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@H]12 1875271151 CLWVRPWIOKGILK-SPFKKGSWSA-N 221.256 0.788 30 50 BCEA CC(C)(C)OC(=O)N1CCNC[C@@H]1C#N 35270111 YCIUFWZZINYMBA-QMMMGPOBSA-N 211.265 0.719 30 50 BCEA in-vitro N#CC12C=C[C@H]3[C@H](C=C1)C3(C#N)S2(=O)=O 101036926 YWTCKIGECPIJFO-DKEVHCRPSA-N 218.237 0.312 30 50 BCEA C#CCN1CCN(C(=O)c2ccncc2F)CC1 133514077 GLYYPCASUDIMBH-UHFFFAOYSA-N 247.273 0.612 30 50 BCEA Cc1cnn(CCn2cnc(C#N)n2)c1 330363622 MGLRUNZSUPHXOQ-UHFFFAOYSA-N 202.221 0.355 30 50 BCEA CC#CC(=O)N1CC(O)(C(F)(F)F)C1 1875369968 TUDFADFOTDARCE-UHFFFAOYSA-N 207.151 0.145 30 50 BCEA C#CCN1C(=O)[C@](O)(CC(C)=O)c2ccccc21 257290 MMKODXVOIQGVNE-AWEZNQCLSA-N 243.262 0.833 30 50 BCEA CCOC(=O)C[C@@H](C=O)C(=O)OCC 1641681 LHHLYOVYBZWIGM-ZETCQYMHSA-N 202.206 0.318 30 50 BCEA in-vitro C[C@H](C[S@@](C)=O)Nc1cnc(C#N)cn1 119179566 RFIRTCQZBDCNDZ-MLXNANBUSA-N 224.289 0.527 30 50 BCEA C#CCN[C@@]1(C(=O)OC)C[C@H](OCC)C1(C)C 189867716 IABDKCZEJLULOZ-GXFFZTMASA-N 239.315 0.956 30 50 BCEA CC[C@]1(C)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 238900302 ISARNQWKABTJEY-MTBHXBHISA-N 205.217 0.339 30 50 BCEA in-vitro CO[C@@H]1C[C@@H](CO)N(c2ccc(C#N)nc2)C1 284605885 RLNMGAPAQQYJHO-NWDGAFQWSA-N 233.271 0.539 30 50 BCEA CC#CC(=O)NCc1c(OC)ccnc1O 1875369789 HZSDSLAWJUGKKF-UHFFFAOYSA-N 220.228 0.435 30 50 BCEA CCOc1ccc2c(c1)S(=O)(=O)OC2=O 1703103 YOPSLIIBDMWXEL-UHFFFAOYSA-N 228.225 0.944 30 50 BCEA N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C12CCCCC2 18068761 YDDZHTSOBDNNMZ-DTORHVGOSA-N 231.255 0.873 30 50 BCEA in-vitro C[C@@](C#N)(NC(=O)Cn1cnccc1=O)C1CC1 331808637 LWBSZTAPZQABSF-LBPRGKRZSA-N 246.270 0.052 30 50 BCEA CC#CCN1CCC[C@@](O)(Cc2nncn2C)C1 888076971 AIQYFAZASCQKDU-CYBMUJFWSA-N 248.330 0.208 30 50 BCEA Cc1cc(B2OC(C)(C)C(C)(C)O2)c[nH]c1=O 206442387 NCZIPGWSTUWBHO-UHFFFAOYSA-N 235.092 0.983 30 50 BCEA CC#CC(=O)NCCc1c(C)n[nH]c1C 854866429 FLOFJOSLXRKODV-UHFFFAOYSA-N 205.261 0.709 30 50 BCEA C=C(C)Cn1cnc2c1c(O)nc(=O)n2CC 1616034687 RMIONYUBZOJRKV-UHFFFAOYSA-N 234.259 0.895 30 50 BCEA C=C[C@@H](C)[C@H](OCOCCOC)[C@H]1O[C@@H]1C=O 71786708 DGFQIKTZFLLPID-WYUUTHIRSA-N 244.287 0.781 30 50 BCEA C=CCCS(=O)(=O)N1CCCNCC1 225477826 OENGTFOLTJCIMF-UHFFFAOYSA-N 218.322 0.188 30 50 BCEA CC[C@H](OC)C(=O)N1CCn2nc(C#N)cc2C1 584888158 CKEIPTGRQPRNKW-NSHDSACASA-N 248.286 0.522 30 50 BCEA CC12CN(CC#N)CC(C)(CN(CC#N)C1)C2=O 19313038 ZOYVCEXSZKWFFE-UHFFFAOYSA-N 246.314 0.246 30 50 BCEA CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C#N)C1 34481755 IEGAWSYJCQMVBM-HTQZYQBOSA-N 212.249 0.738 30 50 BCEA C=C(C)C(=O)OC[C@H](CO)OC(=O)C(=C)C 43199385 UKMBKKFLJMFCSA-VIFPVBQESA-N 228.244 0.586 30 50 BCEA CC1(C)OB(c2cnc3nonc3c2)OC1(C)C 169809972 WWVCWPSNDSQGJQ-UHFFFAOYSA-N 247.063 0.917 30 50 BCEA in-vitro N#Cc1nn(-c2ccc(Cl)cc2)c(=O)[nH]c1=O 169516 YPLNUPQUGLQZPI-UHFFFAOYSA-N 248.629 0.446 30 50 BCEA N#Cc1ccc([C@H]2CNC[C@@H]2C(=O)O)cc1 54965239 NSAIUTIMXGDOKA-MNOVXSKESA-N 216.240 0.946 30 50 BCEA CCCN/C(=N/CC)NCc1cc[nH]n1 170626656 DWUCXXJZQWVTMS-UHFFFAOYSA-N 209.297 0.875 30 50 BCEA C=C(C)CCNc1nc(N)c2cnn(C)c2n1 450719435 VTSHLMKXQLABOP-UHFFFAOYSA-N 232.291 1.324 30 50 BCEA O=C(/C=N/O)NCCCN1CCCCCC1 1823713 RESROXAYTNBSQN-JLHYYAGUSA-N 227.308 0.829 30 50 BCEA CN/C=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100319058 ZAQQQXVFSFKFHV-UCUJLANTSA-N 239.271 0.447 30 50 BCEA N/C(=N/O)c1cc(Br)cnc1O 307448654 LJWIWHNROVGWGA-UHFFFAOYSA-N 232.037 0.644 30 50 BCEA COc1cccc(/C=N\n2cnnc2)c1O 255206 BBGXGWGCTXVYKG-ACAGNQJTSA-N 218.216 0.875 30 50 BCEA Cc1snc(S(C)(=O)=O)c1C#N 3015883 YRDGTBDIAKVRAV-UHFFFAOYSA-N 202.260 0.727 30 50 BCEA C=CCC1(C(C)C)C(=O)NC(=O)NC1=O 18167382 UORJNBVJVRLXMQ-UHFFFAOYSA-N 210.233 0.571 30 50 BCEA world CCOP(=O)(OCC)/C(=N/OC)C(N)=O 22339480 GHPCFBJURPMIKS-VQHVLOKHSA-N 238.180 0.698 30 50 BCEA O=C(O)C1=CN2CCC3=CC=C[C@H](C1=O)[C@@H]32 226772933 BRELBFBIXZJBFE-WCBMZHEXSA-N 217.224 0.724 30 50 BCEA CCS(CC)=C(C(=O)OC)[N+](=O)[O-] 16513825 DVPMUQUCSATMRR-UHFFFAOYSA-N 207.251 0.875 30 50 BCEA CC1(C)OB(CCNS(C)(=O)=O)OC1(C)C 390835865 BYEUGHBERBEITL-UHFFFAOYSA-N 249.141 0.628 30 50 BCEA CCOC(=O)C/C(C)=N/NC(N)=S 4353068 WQKFYGJPNATGJS-WEVVVXLNSA-N 203.267 0.149 30 50 BCEA COC(=O)Cn1c(C)cc(C)c(C#N)c1=O 4502822 OQDLUAPRKJYDCJ-UHFFFAOYSA-N 220.228 0.510 30 50 BCEA COc1cccc(NC(=O)C[n+]2ccn(C)c2)c1 6319676 ZHESGNINWKOXFZ-UHFFFAOYSA-O 246.290 0.960 30 50 BCEA CC(=O)/C(Sc1n[nH]c(=O)nc1O)=C(/C)O 33712233 NRHFSDJNIZQETQ-HWKANZROSA-N 243.244 0.341 30 50 BCEA CC#CC(=O)N(C1CCN(C)CC1)[C@H](C)CO 1875376589 CDCLRWWFHVCJBQ-LLVKDONJSA-N 238.331 0.313 30 50 BCEA CC#CC(=O)NC[C@@H]1CN(C2CC2)C(=O)O1 848363228 CIKNBOYCBPMTQS-SECBINFHSA-N 222.244 0.109 30 50 BCEA CC#CC(=O)NC[C@H]1c2ccccc2C(=O)N1C 863007641 ZRYKCEPMRJCJHI-LBPRGKRZSA-N 242.278 0.953 30 50 BCEA O=C1/C(=N/O)CCn2c(=O)[nH]c3cccc1c32 113189983 YRFMUFXBAIBWKI-MDWZMJQESA-N 231.211 0.746 30 50 BCEA CC(C)(CC(N)=O)NC(=O)c1ccc(C#N)[nH]1 273485467 NCFYLOGBKZJSMU-UHFFFAOYSA-N 234.259 0.270 30 50 BCEA CCCn1c(C)nnc1Cn1cnc(C#N)n1 332726575 SMGGYBUITMVELP-UHFFFAOYSA-N 231.263 0.508 30 50 BCEA CO[C@H]1COC[C@@H]1NC(=O)c1ccc(C#N)nc1 824506856 VLBIXLAHSAYUJQ-QWRGUYRKSA-N 247.254 0.097 30 50 BCEA C=CCC[C@@H](O)CN(C)[C@H]1CCS(=O)(=O)C1 246057287 VMOIGEGNYWYMIK-WDEREUQCSA-N 247.360 0.432 30 50 BCEA COC[C@@H]1CN/C(=N/Cc2ccccc2)N1 1775997746 KVAPFVMUXUKIGG-NSHDSACASA-N 219.288 0.750 30 50 BCEA O=N[C@H](CC(=O)c1ccc(O)cc1)C(=O)NO 71778751 DPDWNDGEFXYYMA-MRVPVSSYSA-N 238.199 0.605 30 50 BCEA C#CCNC(=O)/C=C/c1ccc(O)c(O)c1 123846680 HLHSUNWAPXINQU-GQCTYLIASA-N 217.224 0.860 30 50 BCEA C=CCCS(=O)(=O)NC[C@@H](N)C(C)C 195544548 FGSJQNZFWSNUAK-SECBINFHSA-N 220.338 0.465 30 50 BCEA C#CCNC(=O)c1ccc(N2CCCC2)nn1 263782628 ONQVVYABGPONHA-UHFFFAOYSA-N 230.271 0.440 30 50 BCEA CC#CC(=O)N[C@@H]1COc2ccccc2[C@@H]1O 293026270 NEUVINVYNUMHHD-MFKMUULPSA-N 231.251 0.621 30 50 BCEA CN(CC1(O)CCC1)c1ccnc(N)c1C#N 1616143130 RQWWAYDDTVURMT-UHFFFAOYSA-N 232.287 0.887 30 50 BCEA NCCc1n[nH]c(/N=C(\O)c2ccccc2)n1 70461070 MGBDUACZDUHXBM-UHFFFAOYSA-N 231.259 0.942 30 50 BCEA C=C(C)CO[C@@H]1[C@H]2C[C@H]3[C@H]1NS(=O)(=O)[C@@H]3C2 585122898 GQWDGRHWDSHWLG-VPJKUYQRSA-N 243.328 0.658 30 50 BCEA COC(=O)[C@]1(C#N)C(C)(C)[C@@]1(C#N)C(=O)OC 294564 GRLRHDDVPYMLPA-GHMZBOCLSA-N 236.227 0.392 30 50 BCEA C#CC(C)(C)OC[C@@H](O)CN1CCOCC1 12381148 SSSRYPFFUDYLPL-NSHDSACASA-N 227.304 0.108 30 50 BCEA O=C1C=CS(=O)(=O)[C@H]2[C@H]1[C@H]1C=C[C@H]2C1 104276283 HCYFTSHSTLAQCI-ZRUAGYDASA-N 210.254 0.688 30 50 BCEA C#CCN(C)S(=O)(=O)[C@@H]1CCO[C@H]1C 170619211 ILPNWNOHIUUZAM-DTWKUNHWSA-N 217.290 0.059 30 50 BCEA Cc1nsc(N2CCn3cnnc3C2)c1C#N 408176783 IYHLVYONMPDIQF-UHFFFAOYSA-N 246.299 0.935 30 50 BCEA N#CCCCC[C@@H](N)C(=O)N=c1cc[nH]cc1O 594469368 VSRZJBHVCOIEBT-SECBINFHSA-N 248.286 0.559 30 50 BCEA CC1(C)OB(c2cnc(F)nc2)OC1(C)C 206112469 XFNGULIUEUPWIG-UHFFFAOYSA-N 224.044 0.915 30 50 BCEA in-vitro C=C/C(O)=N/C[C@@H]1CC[C@@H](C(=O)N(C)C)O1 328594297 VMJGAWIZTYOKRM-IUCAKERBSA-N 226.276 0.765 30 50 BCEA Cc1cnc(/C(O)=N/[C@@H]2CNC(=O)C2)c(O)c1 331207068 PBWKHVHGDCSZNR-ZETCQYMHSA-N 235.243 0.289 30 50 BCEA CC#CC[C@H]1NC(=O)[C@H](Cc2ccco2)NC1=O 1875308120 ZLHFUOXXQKOCMX-MNOVXSKESA-N 246.266 0.219 30 50 BCEA CC#CC(=O)NCc1n[nH]c2c1CCCC2 1875366051 BFBVSTKDBOWROY-UHFFFAOYSA-N 217.272 0.928 30 50 BCEA O=C1CC(C(=O)O)CC(=O)C1=C(O)C1CC1 2525436 DFFWZNDCNBOKDI-UHFFFAOYSA-N 224.212 0.841 30 50 BCEA biogenic,in-vitro Cc1ccc(-n2cnn(CC#N)c2=O)cc1 6923811 CHJUZSQNDVNZHJ-UHFFFAOYSA-N 214.228 0.866 30 50 BCEA C#CCN(C)S(=O)(=O)[C@@H]1CCO[C@@H]1C 170619210 ILPNWNOHIUUZAM-RKDXNWHRSA-N 217.290 0.059 30 50 BCEA C=CCNC(=O)CN1CC[C@@H](O)CC(C)(C)C1 395364303 MQQJCUDYNBTNKC-LLVKDONJSA-N 240.347 0.772 30 50 BCEA COCC(=O)N1CCCn2nc(C#N)cc2C1 584889885 XGFPFFAGKFNOPY-UHFFFAOYSA-N 234.259 0.133 30 50 BCEA CC#CC(=O)N[C@@H]1CCOC[C@@H]1OCC 801192224 IFTYLYPTYJZEIU-ZJUUUORDSA-N 211.261 0.320 30 50 BCEA CC1(C)NC(=O)N(/N=C/c2ccsn2)C1=O 2325777337 XPODAYWZFLMJIU-BJMVGYQFSA-N 238.272 0.807 30 50 BCEA CCOC(=O)[C@@](C#N)(CCC#N)NC(C)=O 2518834 XDZICPUBRGXQII-JTQLQIEISA-N 223.232 0.252 30 50 BCEA C=CCN1CCN(C(=O)[C@@H]2C[C@H]2C)CC1 20569469 YYLHTXIIFQWLTB-GHMZBOCLSA-N 208.305 0.973 30 50 BCEA CC(C)[C@@H](C#N)NC(=O)[C@H](O)C1CCC1 332074969 YABCQPRIZSIMCS-NXEZZACHSA-N 210.277 0.812 30 50 BCEA N#CCCC[C@H](N)C(=O)N=c1cc[nH]cc1O 566736133 MUCPQSJAOIFGTR-QMMMGPOBSA-N 234.259 0.169 30 50 BCEA CC(=O)Nc1ccc(C=NNC(N)=S)cc1 13346682 SRVJKTDHMYAMHA-UHFFFAOYSA-N 236.300 0.812 30 50 BCEA investigational CCN(c1cnc(C#N)cn1)[C@@H]1CCOC1 380778296 BEDRSYAWQNVJEM-SNVBAGLBSA-N 218.260 0.963 30 50 BCEA C=C(C)CN1CCN(CCC(=O)O)CC1 19702303 DNQCBXBSTPVSFS-UHFFFAOYSA-N 212.293 0.655 30 50 BCEA N#Cc1n[nH]c2cc(-c3ccccc3)nn2c1=O 100025383 NFUJOZSINKYODW-UHFFFAOYSA-N 237.222 0.956 30 50 BCEA CC1(C)CC(=O)C([N+](=O)[O-])=C(NCCO)C1 100358052 KHWBIVLOZBRYEJ-UHFFFAOYSA-N 228.248 0.446 30 50 BCEA Cn1ncc(C#N)c1B1OC(C)(C)C(C)(C)O1 209791811 MHKVFOLXIHFKRC-UHFFFAOYSA-N 233.080 0.591 30 50 BCEA CN(C[C@@H]1CCCN1C)c1nc(=N)c(C#N)c[nH]1 584895050 SMAANIHKUVHSBC-JTQLQIEISA-N 246.318 0.291 30 50 BCEA Cn1nc(CNC(=O)[C@H]2CO2)c2ccccc21 1875372623 JUBGLFHUUHSFFX-LLVKDONJSA-N 231.255 0.588 30 50 BCEA CC(=O)/C=C(\N)NC(=O)c1ccccc1 273030 NJYJHZDFLBQPGF-JXMROGBWSA-N 204.229 0.806 30 50 BCEA Cc1cc(=O)[nH]c(N/N=C/c2cccnc2)n1 16512965 HCBYRTSSJRMXOJ-NTUHNPAUSA-N 229.243 0.919 30 50 BCEA C=CCN(C[C@@H](C=C)OC(C)=O)S(C)(=O)=O 43199278 DYCQSDOKWHVLRP-SNVBAGLBSA-N 247.316 0.552 30 50 BCEA C=C1CN=C(N[C@@H](C)c2ccon2)NC1 1776004526 SWGNZLRICIVHSW-QMMMGPOBSA-N 206.249 0.841 30 50 BCEA CC#CC(=O)NC[C@@H]1CC[C@@H](c2cc[nH]n2)O1 1875379445 QKNFSDRRRWSUBJ-ONGXEEELSA-N 233.271 0.769 30 50 BCEA CC#CC(=O)NC[C@H]1C[C@H](n2ccnc2)C1 2325891947 MFNKZMLPHVUYJE-XYPYZODXSA-N 217.272 0.974 30 50 BCEA N/C(=N\O)N/N=C/COc1ccccc1Cl 39930229 NFPWXHKHLAZGGP-LFYBBSHMSA-N 242.666 0.998 30 50 BCEA C#CCN(C)S(=O)(=O)[C@H]1CCO[C@@H]1C 170619212 ILPNWNOHIUUZAM-BDAKNGLRSA-N 217.290 0.059 30 50 BCEA N#Cc1c(F)cccc1N[C@@H]1CNC(=O)C1 226739055 VCWPGCMJMDYBKT-ZETCQYMHSA-N 219.219 0.998 30 50 BCEA N#C[C@H]1COCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 245339266 ROUIPYVFGSAVCH-UKKRHICBSA-N 220.272 0.783 30 50 BCEA CN1CCCC[C@H]1C(=O)N(CC#N)C1CC1 602080223 LWPTYELPTNOOEU-NSHDSACASA-N 221.304 0.985 30 50 BCEA Cc1cc(=C(C#N)C#N)c(C)cc1=C(C#N)C#N 2504566 DFJXWQJAMNCPII-UHFFFAOYSA-N 232.246 0.699 30 50 BCEA in-vitro C#C[C@H](C)NC(=O)N[C@@H]1CC[C@H](C(=O)OC)C1 193622294 RZCDOMMWMWTUFJ-LPEHRKFASA-N 238.287 0.649 30 50 BCEA CNC(=S)N[C@]1(C)CC[S@@+](=O)(O)C1 334159531 SAFYQYDFUHBQDN-SSDOTTSWSA-P 223.343 0.215 30 50 BCEA COc1cccc(OC)c1/C(O)=N/c1nn[nH]n1 8495115 SPAMEISLLQZPPP-UHFFFAOYSA-N 249.230 0.853 30 50 BCEA CC#CC(=O)N1CCC[C@@H](OC(=O)N(C)C)C1 296117431 PYURSGDMFJEKFW-SNVBAGLBSA-N 238.287 0.699 30 50 BCEA C=C(C)C(=O)OCCOCCOCCOC 5158202 OBBZSGOPJQSCNY-UHFFFAOYSA-N 232.276 0.785 30 50 BCEA CC(C)[C@](C)(O)C#CCN1CCOCC1 19595371 XPAGJVBLZMXNGW-GFCCVEGCSA-N 211.305 0.729 30 50 BCEA CCOC(=O)C(C[C@H]1CO1)C(=O)OCC 36460053 IMGIKLNDIRQJEG-ZETCQYMHSA-N 216.233 0.518 30 50 BCEA N#Cc1cc(F)ccc1N1C[C@@H](O)[C@H](O)C1 236534667 OEUJCJSKYCGXAI-GHMZBOCLSA-N 222.219 0.239 30 50 BCEA CCO[C@H]1COC[C@@H]1NC(=O)c1cc(C#N)c[nH]1 426517596 OVDQXZVGFURBFM-QWRGUYRKSA-N 249.270 0.420 30 50 BCEA C=CCNC(=O)c1cnc2scc(C)n2c1=O 6452296 DKVIDZALDIQBGJ-UHFFFAOYSA-N 249.295 0.980 30 50 BCEA CCOC(=O)/C(C(C)=O)=C1/N=C(O)C=C(C)N1 100027758 UWCAHKCVYBBIRO-MDZDMXLPSA-N 238.243 0.814 30 50 BCEA COC[C@@H]1CN(c2cnccc2C#N)CCO1 269983981 RQLCXIYCMIXHFS-NSHDSACASA-N 233.271 0.805 30 50 BCEA CC[C@@H](CO)NC=C1C(=O)CCCC1=O 100251176 DKMXYSWGZDUGSQ-QMMMGPOBSA-N 211.261 0.553 30 50 BCEA CC#CC(=O)NC[C@@H](C)N1CCCCC1=O 801219718 NPBKZHOTFOSSHB-SNVBAGLBSA-N 222.288 0.527 30 50 BCEA NC(=O)Cc1ccc(OC[C@@H]2CO2)cc1 281704 SOGKXLVYZZXFTN-SNVBAGLBSA-N 207.229 0.492 30 50 BCEA in-vitro ON=C1/C(=N\O)CC2(C/C1=N/O)OCCO2 13118321 RDCIKEVIDOSXDO-OZDSWYPASA-N 229.192 0.014 30 50 BCEA C#CCn1cc(N=c2ccc(C)n[nH]2)cn1 1875315134 JKCCTUPYQYRMDV-UHFFFAOYSA-N 213.244 0.780 30 50 BCEA C#C[C@H](C)N(C)C(=O)NCCS(=O)(=O)CC 241644531 PRNURIJNXAAFRH-VIFPVBQESA-N 246.332 0.084 30 50 BCEA CN1CCO[C@@H](/C(O)=N/C2(C)CCOCC2)C1 328658265 QSQVXKNNGQDCBI-SNVBAGLBSA-N 242.319 0.843 30 50 BCEA N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C12CCCC2 4529282 USIMPDHJLHKMKA-HTQZYQBOSA-N 217.228 0.483 30 50 BCEA C#CCNC(=O)Cc1ccc(OC)c(OC)c1 22761618 XRPYSPFVAOZSCW-UHFFFAOYSA-N 233.267 0.996 30 50 BCEA CCOC(=O)/C(=C/N(C)C)C(=O)C1CC1 115034638 YRPHQFNJRONNNY-VQHVLOKHSA-N 211.261 0.974 30 50 BCEA CN([C@@](C)(C#N)C1CC1)S(C)(=O)=O 170620313 YPBGFAPBHZHAAJ-QMMMGPOBSA-N 202.279 0.570 30 50 BCEA CC/N=C(/NCC)NCCCC(=O)N(C)C 195522936 PVIQBOBTHDCXNB-UHFFFAOYSA-N 228.340 0.430 30 50 BCEA COCCN1CCN([C@H](C)CC#N)C[C@H]1C 241846638 SMLXCXHVPIJQBN-VXGBXAGGSA-N 225.336 0.941 30 50 BCEA O=C(CCCCCCC(=O)NO)NO 3873635 IDQPVOFTURLJPT-UHFFFAOYSA-N 204.226 0.338 30 50 BCEA in-vivo COc1ccc(-n2c(C)nn(CC#N)c2=O)cc1 4089139 UGXPAFVXVHCKHL-UHFFFAOYSA-N 244.254 0.875 30 50 BCEA CC(=O)N1C(=O)/C(=N\N)c2ccccc21 5976440 BQLYJIUWAZNTLN-XFXZXTDPSA-N 203.201 0.243 30 50 BCEA CC(C)(C)OC(=O)N1CCNC[C@H]1C#N 35270113 YCIUFWZZINYMBA-MRVPVSSYSA-N 211.265 0.719 30 50 BCEA in-vitro CN(C1CC1)S(=O)(=O)c1cncc(C#N)c1 290002848 ZEQIIUAZHYWKSS-UHFFFAOYSA-N 237.284 0.736 30 50 BCEA Cc1ccc(N2C[C@H](F)C[C@H]2C(N)=O)nc1C#N 299741380 FKZFYRVGYPNOBH-SCZZXKLOSA-N 248.261 0.664 30 50 BCEA N#Cc1c[nH]c(C(=O)N2[C@H]3COC[C@H]2C3)c1 408072353 RPUNRUVSXAFAKA-RKDXNWHRSA-N 217.228 0.500 30 50 BCEA CN(CC(=O)N1CC(C#N)C1)Cc1ccncc1 1857673446 SOKZTUCRUUVGLX-UHFFFAOYSA-N 244.298 0.495 30 50 BCEA CCOC(=O)C(=O)C1=CN[C@@H]2C=CC=C[C@@H]12 103551086 NXMNNKTUEQSXOD-WCBMZHEXSA-N 219.240 0.717 30 50 BCEA C=C[C@H](NC(=O)OC(C)(C)C)C(N)=O 238189226 LQMSWYOAOSGWNN-LURJTMIESA-N 200.238 0.551 30 50 BCEA CC#CC(=O)N[C@]1(CO)C[C@H](OCC)C1(C)C 801217953 NLSQCAOTSHHXIU-GWCFXTLKSA-N 239.315 0.692 30 50 BCEA N#Cc1cccc(-c2nnc3n2CCNCC3)c1 2356139850 JVPIMCDMYSOCJE-UHFFFAOYSA-N 239.282 0.962 30 50 BCEA COc1cc(/N=C/NN)ccc1C(=O)O 204941862 ATWLMCMJFIXJNL-UHFFFAOYSA-N 209.205 0.517 30 50 BCEA CC(C)(C(=O)NC1(C#N)CC1)n1cccn1 598818596 ANRQJRLFRIWNIJ-UHFFFAOYSA-N 218.260 0.791 30 50 BCEA CCOC(=O)[C@@H](C#N)CCCOC[C@@H]1CO1 2894593 NSGBBYDDRSRPOC-NXEZZACHSA-N 227.260 0.885 30 50 BCEA C/C(=N\c1[nH]ncc1C#N)[C@@H]1CCOC1=O 5612740 OCVHZHWSSSSMJO-UVDXRHSJSA-N 218.216 0.937 30 50 BCEA CN1CC(=O)OB(C2CCCCC2)OC(=O)C1 170162879 SLUNFPHQHGXTCG-UHFFFAOYSA-N 239.080 0.841 30 50 BCEA CC#CC(=O)NCC[C@@H]1CC(C)(C)NC1=O 1875370526 SDKTUESEWQSWGW-SECBINFHSA-N 222.288 0.431 30 50 BCEA C=CCN1C(=O)/C(=N\N)c2ccccc21 5753339 OHYXKZLBQBTAIO-RAXLEYEMSA-N 201.229 0.882 30 50 BCEA in-vitro C=CCNC(=O)CCNc1ncnc2[nH]cnc12 12323443 YUOMZZLWEMCEMZ-UHFFFAOYSA-N 246.274 0.457 30 50 BCEA C=CCn1nc(C)c(=O)n(CC=C)c1=O 198562 KRJCIZJQHIDXHW-UHFFFAOYSA-N 207.233 0.085 30 50 BCEA C#C[C@@H](CNC(=O)OCC)N1CCOCC1 22015497 CGZSRXYQRLGOKI-JTQLQIEISA-N 226.276 0.067 30 50 BCEA C[C@@H](CN)N(C)C(=O)c1ccc(C#N)cc1 225486126 OQDHGKIPWNZTHA-VIFPVBQESA-N 217.272 0.977 30 50 BCEA COCC1(O)CN(c2snc(C)c2C#N)C1 590713036 WKQYGMLCAHFLJX-UHFFFAOYSA-N 239.300 0.521 30 50 BCEA C#CCOCCOCCOCCOCCOC 114097987 QOXHTXZSGABRDF-UHFFFAOYSA-N 246.303 0.332 30 50 BCEA in-vitro N#CCSc1nc2ccccc2c(=O)n1N 2537696 FSNKWMVHDRGCMX-UHFFFAOYSA-N 232.268 0.726 30 50 BCEA COC(=O)c1sc(N=C(N)N)nc1C 19939018 HEJAGYJMFVQJAE-UHFFFAOYSA-N 214.250 0.143 30 50 BCEA COc1ccc(-n2cc(C#N)c(O)nc2=O)cc1 166413 IUHGJPXHOBKFCM-UHFFFAOYSA-N 243.222 0.818 30 50 BCEA C#CCNC(=O)Cc1ccc(OC)cc1 12742880 VBLMMIAVKYVXFU-UHFFFAOYSA-N 203.241 0.987 30 50 BCEA Cc1c(/C=N/O)[n+]([O-])c2ccccc2[n+]1[O-] 44123869 UMNZFQZVTDTIMR-IZZDOVSWSA-N 219.200 0.223 30 50 BCEA CSCC(=O)N1CCn2nc(C#N)cc2C1 584895590 PYGVBYPHAJCCNY-UHFFFAOYSA-N 236.300 0.460 30 50 BCEA Cc1cc(CN=C2N[C@@H]3CCC[C@H]3N2)n[nH]1 1776004174 OFUVLADXYPCAJK-NXEZZACHSA-N 219.292 0.688 30 50 BCEA N#Cc1cccnc1N1CCC(C(N)=O)CC1 19422378 FWUQIBARTSKYEM-UHFFFAOYSA-N 230.271 0.655 30 50 BCEA in-vitro CN/C(N)=N/C[C@H](c1ccc(F)cc1)N(C)C 242191390 XFDRMRWOYVAFIF-LLVKDONJSA-N 238.310 0.963 30 50 BCEA CC#CC(=O)NCC[C@]1(O)CCCOC1 846596255 LKWFPGPTAGNRSN-LLVKDONJSA-N 211.261 0.058 30 50 BCEA C=CCCONC(=O)c1nccn2ccnc12 1647929229 VPTJNLIZFQANBO-UHFFFAOYSA-N 232.243 0.967 30 50 BCEA C#CCN(C[C@H]1CCCO1)C(=O)C#CC 1875363134 RXBXQNHNFGODIT-LLVKDONJSA-N 205.257 0.651 30 50 BCEA COC(=O)c1ccc(OC)c(/C(N)=N\O)c1 34924998 NMLAUBDOPKTXCE-UHFFFAOYSA-N 224.216 0.576 30 50 BCEA N#Cc1c(N)[n+](=O)c2ccccc2n1O 334156934 CTSKFXBTKVIYCZ-UHFFFAOYSA-N 203.181 0.247 30 50 BCEA in-vitro Cc1nn2c([nH]c(=O)c3cccnc32)c1C#N 725236960 FIRSAIIBSBCBTF-UHFFFAOYSA-N 225.211 0.751 30 50 BCEA CC#CC(=O)N1C[C@H](C(=O)OC)CC(F)(F)C1 1875370235 HEHGGEKHJRPDJF-MRVPVSSYSA-N 245.225 0.667 30 50 BCEA CC1(C)OB(c2cnc(O)nc2)OC1(C)C 169745957 JRCSRFGCQSLWNZ-UHFFFAOYSA-N 222.053 0.481 30 50 BCEA C/N=C(\NCc1cc[nH]n1)NCC1CC1 225458559 WXQCAXKKPGAUDK-UHFFFAOYSA-N 207.281 0.485 30 50 BCEA CC#CC(=O)N[C@@H]1CCc2nc(C(C)C)nn2C1 801167946 HMPJAPVUXNVICW-SNVBAGLBSA-N 246.314 0.856 30 50 BCEA CC1(C)[C@@H]2CN(c3c(C#N)cnn3CCO)C[C@H]21 1615054869 BLQAYUHZAWAZLM-GHMZBOCLSA-N 246.314 0.839 30 50 BCEA Cc1nn(CCCC(=O)NO)c(C)c1[N+](=O)[O-] 4753595 HAEHBFCGQZRJNP-UHFFFAOYSA-N 242.235 0.694 30 50 BCEA C=CCNC(=O)c1cccc(-n2cnnn2)c1 20427059 ZOHXJAMVBALGTE-UHFFFAOYSA-N 229.243 0.578 30 50 BCEA O/C(=N/C1CN(CC2(O)CCC2)C1)C1CC1 330193590 OHDRYJDDXDDOPH-UHFFFAOYSA-N 224.304 0.952 30 50 BCEA CC#CCN1CCOC[C@@H]1[C@H]1CCCO1 367587535 SKOMDUNEKFISOU-VXGBXAGGSA-N 209.289 0.890 30 50 BCEA Cc1nsc(N(C)CC(=O)O)c1C#N 263404847 KEJMLMATSUENJA-UHFFFAOYSA-N 211.246 0.844 30 50 BCEA CC1(C)CC(=O)C([N+](=O)[O-])=C(NCCCO)C1 101624624 QIGVGVDPDCUTMV-UHFFFAOYSA-N 242.275 0.836 30 50 BCEA C[C@]1(CNC(=O)[C@@H]2CO2)OCCc2ccccc21 1875372715 LIWGDFSIQOWGHF-GXTWGEPZSA-N 247.294 0.990 30 50 BCEA O=Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1 2504650 VHYRHFNOWKMCHQ-UHFFFAOYSA-N 247.206 0.720 30 50 BCEA in-vitro COC(=O)/C(=C\NC(C)(C)C)[N+](=O)[O-] 19637682 ZYAYUKVPMILBIU-AATRIKPKSA-N 202.210 0.666 30 50 BCEA CC1(C)OB(c2cc(N)cnc2O)OC1(C)C 170003934 HUDZNQXTCCOIIB-UHFFFAOYSA-N 236.080 0.669 30 50 BCEA C[C@H]1C[C@@H](C)O[C@H]1/C(O)=N/Cc1nc(O)n[nH]1 328651963 KDSQMIOYIKRMMN-SHYZEUOFSA-N 240.263 0.780 30 50 BCEA CO[C@](C)(/C(O)=N/Cc1nnn(C)n1)C1CC1 329635601 UOVIQHLEFWKANI-JTQLQIEISA-N 239.279 0.482 30 50 BCEA C=C[C@H](CO)NC[C@H](O)c1ccccn1 852714969 RRVXOSUOGFROFC-KOLCDFICSA-N 208.261 0.252 30 50 BCEA CCOC(=O)C(=O)C1=CN[C@H]2C=CC=C[C@H]12 103551072 NXMNNKTUEQSXOD-SCZZXKLOSA-N 219.240 0.717 30 50 BCEA CC#CC(=O)N[C@H]1CCN(CC2CC2)C1 801154050 ILZAKXKNYXDFDO-NSHDSACASA-N 206.289 0.610 30 50 BCEA CON(C)C1CN(c2ncccc2C#N)C1 952992693 IVSQNQVGQUGSJW-UHFFFAOYSA-N 218.260 0.635 30 50 BCEA COc1ccc(/C=N/n2nnnc2N)cc1 242129 CERJKSRMPAXWGZ-IZZDOVSWSA-N 218.220 0.146 30 50 BCEA N#CC1(NC(=O)c2cnc3[nH]c(O)nc3c2)CC1 558938563 HNXZKXIKOYTRCV-UHFFFAOYSA-N 243.226 0.449 30 50 BCEA N#CCC(=O)NCc1ccc2c(c1)OCO2 5678059 PUFRJEPXMFFFFK-UHFFFAOYSA-N 218.212 0.945 30 50 BCEA in-vitro CC(=O)OC(C)(C)C#CCN1CCOCC1 19913400 VYZOJWFGAOVKRN-UHFFFAOYSA-N 225.288 0.664 30 50 BCEA C=C/C(O)=N/C1CCN(c2nnnn2C)CC1 328599930 UMOXFXNMVJUZIF-UHFFFAOYSA-N 236.279 0.321 30 50 BCEA CC#CC(=O)NC1CCC(C(=O)N(C)C)CC1 1875376757 HMVNBQFCYSSTOK-UHFFFAOYSA-N 236.315 0.773 30 50 BCEA CC(=O)NC1(/C(N)=N/O)CCCCCC1 36379867 LJUDOBMYZGMKSA-UHFFFAOYSA-N 213.281 0.962 30 50 BCEA in-vitro C#CCNC(=O)CNC(=O)[C@H](C)CCCC 252502801 UTFGOVOMPZUYJQ-SNVBAGLBSA-N 224.304 0.678 30 50 BCEA CCCN(C)S(=O)(=O)c1cncc(C#N)c1 289702104 HLNPPNYHTWZQSF-UHFFFAOYSA-N 239.300 0.984 30 50 BCEA C=CCN(C(=O)C1CC1)[C@H]1CCS(=O)(=O)C1 299084573 ZJKMOAUHOPUQIB-JTQLQIEISA-N 243.328 0.598 30 50 BCEA CN(C)/C=N\S(=O)(=O)c1ccc(C=O)cc1 526056125 ZTYBPKCBUJEOIN-FLIBITNWSA-N 240.284 0.778 30 50 BCEA CCOC(=O)N[C@@H](C#N)C(OC)(OC)OC 44122888 WYRAYHWUTVAIPN-ZETCQYMHSA-N 232.236 0.218 30 50 BCEA Cn1cc(Br)c(/C(N)=N/O)n1 4293881 BTHNJNKFWJQYTO-UHFFFAOYSA-N 219.042 0.277 30 50 BCEA N#CCSc1nnnn1-c1cccnc1 4414571 HWRQAVXFHZYNQJ-UHFFFAOYSA-N 218.245 0.673 30 50 BCEA C=C(Cl)Cn1cnc2c(nnn2C)c1=O 842588006 KYTUKLZFLSQEDX-UHFFFAOYSA-N 225.639 0.278 30 50 BCEA N#CCNC(=O)[C@@H]1CCc2nc[nH]c2C1 1261675644 JIPQHWWMWRDUKG-SSDOTTSWSA-N 204.233 0.154 30 50 BCEA C[C@](O)(CNc1cccc(F)c1C#N)C(=O)O 228637645 UMGMGGDLYBCEQR-NSHDSACASA-N 238.218 0.945 30 50 BCEA CC#CC(=O)N[C@@H]1COc2ccccc2[C@H]1O 293026279 NEUVINVYNUMHHD-ZWNOBZJWSA-N 231.251 0.621 30 50 BCEA CCC(O)(C#CCN1CCOCC1)CC 19595254 VVARVFOIWBNHHR-UHFFFAOYSA-N 211.305 0.873 30 50 BCEA CCOC(=O)CN1CCCC1=NC(N)=O 252619662 LSIRRWBECDGWIJ-UHFFFAOYSA-N 213.237 0.123 30 50 BCEA Cc1nc(N2CCO[C@@H]([C@H](C)O)C2)ccc1C#N 573085433 GJDTWZVOOQNNPL-CMPLNLGQSA-N 247.298 0.848 30 50 BCEA C[C@]1(CO)C[C@H](O)CN1Cc1cccc(C#N)c1 585116638 DBIUXBKVCSKCHJ-UONOGXRCSA-N 246.310 0.876 30 50 BCEA N/C(CS(=O)(=O)Cc1ccc(F)cc1)=N\O 4329328 AVDGZDWBPJLTHN-UHFFFAOYSA-N 246.263 0.487 30 50 BCEA C#CCO[C@]1(C)CO[C@@](C)(OCC#C)CO1 13511777 VYPPGCFOANLYMH-TXEJJXNPSA-N 224.256 0.765 30 50 BCEA C=C(C)[C@](C)(O)C#CCN1CCOCC1 19708444 TWTSCHCGPAABMS-GFCCVEGCSA-N 209.289 0.649 30 50 BCEA CS(=O)(=O)OC1CCC2(CC1)OCCO2 34413008 XSLHQJJTBVYMJX-UHFFFAOYSA-N 236.289 0.648 30 50 BCEA in-vitro CC(=O)C1=C(C)N(C)c2nnnn2[C@H]1C 170620396 AAKQZYBJNCCCFX-LURJTMIESA-N 207.237 0.547 30 50 BCEA in-vitro CC#CCN1CCC(F)(F)[C@H](CO)C1 334389812 SCANRBCRBUNBOT-VIFPVBQESA-N 203.232 0.959 30 50 BCEA C/N=C(/NC)NC[C@@H]1CCCN(C(C)=O)C1 849024563 MUSSDWDYYYKESD-JTQLQIEISA-N 226.324 0.040 30 50 BCEA CCOC(=O)NC(=O)[C@H](C#N)/C=N/OC 4039661 AXOYXSBGRJDLAN-XREMMQICSA-N 213.193 0.031 30 50 BCEA CC(C)C[C@@H]1C(=O)NCCCN1C(=O)CC#N 294048926 YXWVBGZETMDXEQ-SNVBAGLBSA-N 237.303 0.663 30 50 BCEA C=CCNC(=O)[C@H](C)n1cc([N+](=O)[O-])cn1 2785040 XDGVZXAOGLCQIP-ZETCQYMHSA-N 224.220 0.655 30 50 BCEA C=CCNC(=O)[C@H](C)Cn1cc([N+](=O)[O-])cn1 2786065 JQOKVEIZJQUUFF-MRVPVSSYSA-N 238.247 0.730 30 50 BCEA Cc1nnn(C)c1B1OC(C)(C)C(C)(C)O1 206057227 CJXUJFWHQHUFPQ-UHFFFAOYSA-N 223.085 0.423 30 50 BCEA N#C[C@]12C(=O)N=C(N)[C@@]1(C#N)[C@H]1C=C[C@H]2C1 245254628 BIRPYSRSUMTTBO-JDYBYMESSA-N 212.212 0.110 30 50 BCEA CO[C@H]1C[C@@H](CO)N(c2cccc(C#N)n2)C1 310483148 FFZXOEYYCOXBHO-QWRGUYRKSA-N 233.271 0.539 30 50 BCEA N#Cc1ccc(C(=O)C(=O)O)c([N+](=O)[O-])c1 725261670 AZFIVNPBSUVRAN-UHFFFAOYSA-N 220.140 0.734 30 50 BCEA CS(=O)(=O)c1ccc([N+](=O)[O-])cc1C#N 242592412 OTEUADHWTAXVNH-UHFFFAOYSA-N 226.213 0.870 30 50 BCEA N#CC[C@@H]1[C@H]2C[C@H]3O[C@H]4[C@H]2[C@@H]2O[C@@H]2[C@H]4[C@H]31 257357033 LSMCEKVFBLMZBG-BZXLEGJZSA-N 203.241 0.947 30 50 BCEA C=CCOC(=O)C1(C)COC(=O)OC1 95910953 OPWZLMZGHGAFNG-UHFFFAOYSA-N 200.190 0.889 30 50 BCEA N#Cc1ccc(N2CCC[C@@](O)(C(N)=O)C2)cc1 284751048 XOVQVZCPDWGGIF-ZDUSSCGKSA-N 245.282 0.375 30 50 BCEA CC#CC(=O)N[C@H]1CCO[C@H](c2cnn(C)c2)C1 1346478291 ROAZWXRSPVYXOB-RYUDHWBXSA-N 247.298 0.780 30 50 BCEA CC#CC(=O)NCCc1nccc(COC)n1 1875377198 VORGFQGETGQVHA-UHFFFAOYSA-N 233.271 0.305 30 50 BCEA Cn1cc(C#N)c(B2OC(C)(C)C(C)(C)O2)n1 575447771 UGOVUWVFNUQHEC-UHFFFAOYSA-N 233.080 0.591 30 50 BCEA C#CC[C@@H](CO)NC(=O)Nc1cccc(C)n1 585120098 QXOCZKWSNFPDRD-JTQLQIEISA-N 233.271 0.896 30 50 BCEA CC#CC(=O)NC1(c2nc(C)no2)CC1 1179756694 SOPVVMGKERJLPA-UHFFFAOYSA-N 205.217 0.507 30 50 BCEA CC1(C)OB(C2=CCS(=O)(=O)C2)OC1(C)C 1857780830 SLMLCTANLYPUJG-UHFFFAOYSA-N 244.121 0.973 30 50 BCEA CC[C@@H](C#CCN1CCOCC1)OC(C)=O 19594279 SAUQUYJVLWASQJ-LBPRGKRZSA-N 225.288 0.664 30 50 BCEA O=C1C=CS(=O)(=O)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C1 238614458 HCYFTSHSTLAQCI-YIKMNZTOSA-N 210.254 0.688 30 50 BCEA Cn1cc(C#N)cc1C(=O)NCc1cc[nH]n1 336053632 VUXOKYLLFBBPSN-UHFFFAOYSA-N 229.243 0.550 30 50 BCEA CN(C)/C(N)=N/[C@@H]1COc2ccccc21 170595613 VPSWEELIPZRXRI-SECBINFHSA-N 205.261 0.996 30 50 BCEA C=CCN1C[C@H](C(=O)NCc2ncc[nH]2)CC1=O 215796839 CKFXLVGHLHYQFV-SECBINFHSA-N 248.286 0.060 30 50 BCEA CC(C)[C@H](C#N)NC(=O)[C@@H](O)C1CCC1 332074970 YABCQPRIZSIMCS-UWVGGRQHSA-N 210.277 0.812 30 50 BCEA C#CCOC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100006763 MVLXYYBXGPWHBX-AATLWQCWSA-N 220.224 0.686 30 50 BCEA COc1ccc(C(=O)/C=C2\NCCNC2=O)cc1 100623497 UDQYKAJATPOXHR-FLIBITNWSA-N 246.266 0.481 30 50 BCEA C=CCn1nc(C(=O)OCC)c2c1CCNC2 299771200 WJRWPOQOCOHGJL-UHFFFAOYSA-N 235.287 0.892 30 50 BCEA C=C1CN=C(N[C@@H](C)C2(CO)CC2)NC1 1776003727 FWKROOVGEDHTPS-VIFPVBQESA-N 209.293 0.252 30 50 BCEA C=C1CC(C/N=C2/NC[C@@H]3C[C@H](O)CN23)C1 1776004768 WXDATUXQGXLWEN-QWRGUYRKSA-N 221.304 0.347 30 50 BCEA C#CCN1CCCN(C(=O)N(C)C)CC1 1776008225 VKSGNAZIOYJQTK-UHFFFAOYSA-N 209.293 0.309 30 50 BCEA CO[C@@H]1C[C@@H](CO)N(c2cc(C#N)ccn2)C1 284582195 PHMFKSARRJZDTA-WDEREUQCSA-N 233.271 0.539 30 50 BCEA CS(=O)(=O)N/N=C/c1ccc(O)cc1 433351 UYHKFIVOOMRCIM-RMKNXTFCSA-N 214.246 0.275 30 50 BCEA CN(CCC#N)CC(=O)Nc1nccs1 95394139 KQTWTOBMXAOHFR-UHFFFAOYSA-N 224.289 0.927 30 50 BCEA C#CCNS(=O)(=O)c1c(C)nn(C)c1Cl 170641557 CTLCJXXCIMRRPK-UHFFFAOYSA-N 247.707 0.293 30 50 BCEA COc1ccc([C@H]2C[C@H]2N=C(N)N)cc1 198557870 STARNZPMKZMYER-NXEZZACHSA-N 205.261 0.825 30 50 BCEA C=C(C)CN1CCN(C(=O)[C@@H]2C=CCN2)CC1 952969723 FXVKGOGYKRWROS-LBPRGKRZSA-N 235.331 0.235 30 50 BCEA CN1CCCC[C@@H]1C(=O)N(CC#N)C1CC1 1875367534 LWPTYELPTNOOEU-LLVKDONJSA-N 221.304 0.985 30 50 BCEA CC#CC(=O)NC[C@H](C)Cn1ccc(C)n1 1875378405 CJILIXBDTNGCJP-JTQLQIEISA-N 219.288 0.967 30 50 BCEA NC(=S)N/N=C/c1ncccc1[N+](=O)[O-] 98181589 PERKXAPWDKXLAU-ONNFQVAWSA-N 225.233 0.157 30 50 BCEA C#CCN(C)Cc1nc2ccccc2c(=O)n1C 225401922 SMNMJUBZJPYATL-UHFFFAOYSA-N 241.294 0.999 30 50 BCEA C[C@@]1(C#N)CCCN(Cc2nc(C(N)=O)no2)C1 670433750 LITYWGCIFSLCPT-NSHDSACASA-N 249.274 0.294 30 50 BCEA CCOC(=O)/C(=N/O)C(=O)C(F)(F)F 100206551 ZQBIGESTMJGOAX-XCVCLJGOSA-N 213.111 0.511 30 50 BCEA C=CCNC(=O)CNC(=O)Nc1ccc(C)cn1 170594305 MNPHVDOSGMDJHM-UHFFFAOYSA-N 248.286 0.814 30 50 BCEA COc1ccc([C@@H]2C[C@H]2N=C(N)N)cc1 198557847 STARNZPMKZMYER-VHSXEESVSA-N 205.261 0.825 30 50 BCEA N#Cc1cnc(N2C[C@@H](F)C[C@H]2CO)cn1 370389319 JVMSIPFDJSRVDO-CBAPKCEASA-N 222.223 0.257 30 50 BCEA C[C@H]1C/C(=N\NC(N)=S)[C@H](C)CN1C 15635771 YAOJGOYGZHFMHH-YTDODQQISA-N 214.338 0.536 30 50 BCEA CC#CCn1ncc(N2CCOCC2)cc1=O 23153618 ZVFDXRGKEJYWRP-UHFFFAOYSA-N 233.271 0.103 30 50 BCEA CC(C)(C)OC(=O)N1CC[C@@](N)(C#N)C1 77011697 NFLVTBMZGLRSPT-SNVBAGLBSA-N 211.265 0.848 30 50 BCEA in-vitro C=CCCS(=O)(=O)N1CCC[C@@H]([C@H](C)N)C1 225478567 XUNPAWKGDRWOMI-WDEREUQCSA-N 246.376 0.952 30 50 BCEA N#Cc1cc(C[C@@H](N)C(=O)O)cc(F)c1O 258393125 JXBCBHYXMQGRGO-MRVPVSSYSA-N 224.191 0.357 30 50 BCEA C=C1CN=C(N[C@@H](CO)CC2CC2)NC1 1776004256 PQBPTCSEHAFZAZ-SNVBAGLBSA-N 209.293 0.252 30 50 BCEA N/C(=N\N=C(/N)c1ccncc1)c1ccncc1 15781955 ZYTDSZDSBJVCQY-UHFFFAOYSA-N 240.270 0.502 30 50 BCEA CCNC(=NC[C@@H](C)COC)NCC 195523285 NDVRCJBWDGHVJK-SECBINFHSA-N 201.314 0.844 30 50 BCEA C=CCN1CC[C@H](n2cnc3nccnc32)C1=O 918396839 NVRLWFSPTQQHEW-VIFPVBQESA-N 243.270 0.786 30 50 BCEA N#Cc1cc([N+](=O)[O-])cnc1NCCO 19334586 JQZYODGQFMIZJU-UHFFFAOYSA-N 208.177 0.266 30 50 BCEA N#Cc1nc[nH]c1NC(=O)[C@@H]1CCOC1 1851584878 FTOCDOSOXMCMQZ-ZCFIWIBFSA-N 206.205 0.256 30 50 BCEA COC1=CC(=O)C(Br)=CC1=O 1617299 YNEPNZYQQQVSNM-UHFFFAOYSA-N 217.018 0.947 30 50 BCEA N#Cc1ccccc1C(=O)N1CCOC[C@@H](O)C1 77375643 VDJUHGGJHMGNTD-NSHDSACASA-N 246.266 0.392 30 50 BCEA C[C@@H](CO)NCC=C1C(=O)CC(C)(C)CC1=O 95627600 SRUOCPIKCYVMTG-VIFPVBQESA-N 239.315 0.841 30 50 BCEA C=CCCS(=O)(=O)N[C@@H]1CCC[C@@H]1CN 124512939 WWPGQUOTSZQXAL-NXEZZACHSA-N 232.349 0.609 30 50 BCEA O=C(O)/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2 3883684 PKUSHMFPTILMCD-DUXPYHPUSA-N 247.206 0.841 30 50 BCEA in-vitro O=C1c2ccccc2C(=O)[C@@H]([N+](=O)[O-])[C@@H]1O 101172554 ALDZRFOYBYDKOS-XCBNKYQSSA-N 221.168 0.072 30 50 BCEA O=C(ON1C(=O)CCC1=O)c1cccnc1 436367 CWBHSNGMXKJGSM-UHFFFAOYSA-N 220.184 0.302 30 50 BCEA in-vitro CN1CC(=O)OB(C2CCCC2)OC(=O)C1 170170727 OMMULMFHZKIOMK-UHFFFAOYSA-N 225.053 0.451 30 50 BCEA CO[C@@]1(/C(O)=N/[C@@H]2[C@H]3COC[C@H]32)CCOC1 330109651 PLWITDRIAILMLE-SJQPAMGKSA-N 227.260 0.393 30 50 BCEA CO[C@H]1COC[C@@H]1NC(=O)c1cc(C#N)cn1C 825636489 OTXMPIREOHHEHG-ONGXEEELSA-N 249.270 0.040 30 50 BCEA CC#CC(=O)NC[C@@]1(C)CN(C(C)C)C1=O 1875297418 PFDUNORQVYGAMF-LBPRGKRZSA-N 222.288 0.383 30 50 BCEA C=C(C)C(=O)NC1=NN(CC(F)(F)F)C(=O)C1 2171646 GCCGCXWGQXBAJI-UHFFFAOYSA-N 249.192 0.787 30 50 BCEA CC#CC(=O)NCc1cccc(OCC(N)=O)c1 764578607 ZAJAGIMJSUYTLT-UHFFFAOYSA-N 246.266 0.190 30 50 BCEA C/C(=N\N/C(N)=N/[N+](=O)[O-])c1ccccc1 4991188 BBYVYBIDTBXVGX-YRNVUSSQSA-N 221.220 0.507 30 50 BCEA C=CC(=O)N1CCN(C2CC2)[C@@H](C#N)C1 952887840 BMICGXSDLNJCAY-JTQLQIEISA-N 205.261 0.371 30 50 BCEA CC(C)(C)OC(=O)N[C@@H](C=O)CC1OCCO1 958719560 PWNSYYPIXNUKHS-MRVPVSSYSA-N 245.275 0.842 30 50 BCEA COC(=O)Cc1nc(C#N)c(N2CCCC2)o1 1857799291 VLXOWZMMMSNMLV-UHFFFAOYSA-N 235.243 0.862 30 50 BCEA CN(CC#N)C[C@@H]1CCc2nccn2C1 328648051 UIQTZSCJRKJZGG-JTQLQIEISA-N 204.277 0.901 30 50 BCEA CC#CC(=O)N(C)CC(=O)NCc1ccccc1 801158514 LJGGOJBELWRBMT-UHFFFAOYSA-N 244.294 0.785 30 50 BCEA CO/N=C(\C(=O)O)c1cn2cccnc2n1 438860 JQRZLDKMYXJGOV-GHXNOFRVSA-N 220.188 0.164 30 50 BCEA O=c1cn[nH]c(N/N=C/c2ccccc2)n1 3901909 XKPOUALMYDSBLU-IZZDOVSWSA-N 215.216 0.611 30 50 BCEA CC1(C)COB(c2cccnc2F)OC1 169946577 BOIUONXXHGWEDN-UHFFFAOYSA-N 209.029 0.989 30 50 BCEA in-vitro CC#CCN1CCO[C@@H](c2nncn2C)C1 328640752 QDTOCYVKSQTAQO-SNVBAGLBSA-N 220.276 0.212 30 50 BCEA CC(C)(O)[C@@H]1CCN(c2nc(=N)c(C#N)c[nH]2)C1 670457018 PMPHNSAIARYGRX-SECBINFHSA-N 247.302 0.358 30 50 BCEA CC#CC(=O)N[C@@H]1C[C@H](OCC)[C@]12CCCO2 801191337 AMDHLFJFVRDMAN-MDZLAQPJSA-N 237.299 0.853 30 50 BCEA Cc1[nH][nH]c(=NC(=O)C2(F)CCC2)c1C#N 2325729993 YKAJLHTYWLZSPY-UHFFFAOYSA-N 222.223 0.842 30 50 BCEA COCC/N=C(/S)N1CCOCC1 8682742 OGAFDINGKZHSMD-UHFFFAOYSA-N 204.295 0.251 30 50 BCEA [N-]=[N+]=NCCC(=O)ON1C(=O)CCC1=O 137311252 WATICTZQAVLEKN-UHFFFAOYSA-N 212.165 0.294 30 50 BCEA C=C[C@@H](O)C(=O)Nc1ccc2c(c1)OCCO2 646561028 MXEAWVHRGBEBRC-SECBINFHSA-N 235.239 0.943 30 50 BCEA C=CCOCC(=O)N1CCCc2n[nH]cc2C1 952893661 UZHOMPXQBSRDMM-UHFFFAOYSA-N 235.287 0.887 30 50 BCEA COCc1cc(C)nc(N2CCNCC2)c1C#N 5014285 RAKSZALPQHDYIC-UHFFFAOYSA-N 246.314 0.818 30 50 BCEA COc1cccc(N2C[C@@H](/C(N)=N/O)CC2=O)c1 221631167 NYUDIEXNDOKSCK-QMMMGPOBSA-N 249.270 0.795 30 50 BCEA COc1ncc(Cn2cnc(C#N)n2)c(C)n1 329434763 IYOZDXAGGJARGJ-UHFFFAOYSA-N 230.231 0.305 30 50 BCEA CN1C(=O)[C@H]([N+](=O)[O-])C(=O)c2ccccc21 5668816 UNWGBPXMJLXDOR-MRVPVSSYSA-N 220.184 0.491 30 50 BCEA C(=N/NC1=NCCN1)\c1ccc2c(c1)OCO2 96027906 LARUWBRAPBFRHO-MKMNVTDBSA-N 232.243 0.298 30 50 BCEA C=CCNC(=O)C(=O)NCc1ccccc1C 2812309 UCSDWAOEFUZIQG-UHFFFAOYSA-N 232.283 0.913 30 50 BCEA N#CC(C#N)=NNc1ccc(O)c(C(=O)O)c1 4557730 BWVICKKNBZDUEK-UHFFFAOYSA-N 230.183 0.905 30 50 BCEA N#Cc1c2n(c3c(=O)[nH]cnc13)CCCC2 8772842 CXTBEDSXDOCTHE-UHFFFAOYSA-N 214.228 0.933 30 50 BCEA Cc1cc(C(F)(F)F)nn1C/C(N)=N/O 12394912 VHUCUWOMIIRBOO-UHFFFAOYSA-N 222.170 0.957 30 50 BCEA COC(=O)[C@@H]1C[C@@H](O)CN1c1ncccc1C#N 170091004 UIWRWTBIPNBIOS-ZJUUUORDSA-N 247.254 0.066 30 50 BCEA CC(C)(C)OC(=O)N[C@@]1(C#N)CCNC1 238133222 WTYGYFUSINKZQW-SNVBAGLBSA-N 211.265 0.767 30 50 BCEA C#CCOc1ccc(C(=O)n2cnnc2N)cc1 10537313 YRQKRLBSNPFCAH-UHFFFAOYSA-N 242.238 0.561 30 50 BCEA CCNC(=O)O/N=C(\C)c1nonc1C 22589567 JRDBFCLUHKAGOG-BJMVGYQFSA-N 212.209 0.848 30 50 BCEA N/C(CS(=O)(=O)c1ccccc1)=N/O 12376809 JDJJCAFDNKSAPX-UHFFFAOYSA-N 214.246 0.207 30 50 BCEA in-vitro CNC(=O)[C@H]1CCCN1C(=O)c1c[nH]c(C#N)c1 181255466 AKUFGLMJHASJKA-SNVBAGLBSA-N 246.270 0.237 30 50 BCEA N#Cc1ccc(N2CCN(CC(N)=O)CC2)cc1 291352998 AJIYHLRQTBRTIM-UHFFFAOYSA-N 244.298 0.166 30 50 BCEA C=CC[C@H](NC(=O)CNC1CCCC1)C(=O)O 161494284 KTLXQYGVERQUFL-JTQLQIEISA-N 240.303 0.664 30 50 BCEA C=CCCS(=O)(=O)N(C)[C@@H](C)CN 225478025 IHNONOPTNBICAI-QMMMGPOBSA-N 206.311 0.171 30 50 BCEA CN1CC[C@H](CN(C)C(=O)c2cc(C#N)c[nH]2)C1 267112451 CCBSQYSQQJQELE-JTQLQIEISA-N 246.314 0.910 30 50 BCEA C#CCN(C)C(=O)[C@@H](CC)N1CCCC1=O 191052700 NRUXDMDOPHVHLG-SNVBAGLBSA-N 222.288 0.479 30 50 BCEA N#CCCOB(OCCC#N)OCCC#N 222508495 QRJXIXWHPANYDU-UHFFFAOYSA-N 221.025 0.762 30 50 BCEA CC#CC(=O)N1CC(=O)N(Cc2ccccc2)C1 801179950 KXCPRUUMRWDIKC-UHFFFAOYSA-N 242.278 0.838 30 50 BCEA Cn1c(O)nnc1CCNc1ccc(C#N)cn1 826785031 BLLUNQHJZHVVBW-UHFFFAOYSA-N 244.258 0.442 30 50 BCEA CN1CCN(/C=N/c2c(C#N)cnn2C)CC1 4278385 RXZAFDNTQVGKFZ-UKTHLTGXSA-N 232.291 0.199 30 50 BCEA COc1ccc(C2=NO[C@H](/C(N)=N\O)C2)cc1 34929250 GGLVRKAZNXSBQP-JTQLQIEISA-N 235.243 0.935 30 50 BCEA CC#CCN1C(=O)C[C@]2(CCSC2)C1=O 165998344 PYHGGPVIECJNOH-NSHDSACASA-N 223.297 0.892 30 50 BCEA C=C(C)CO[C@@H]1[C@H]2C[C@H]3[C@@H]1NS(=O)(=O)[C@@H]3C2 585122897 GQWDGRHWDSHWLG-UNQZSWDGSA-N 243.328 0.658 30 50 BCEA CN1CCN(C)C1=NC[C@@H]1CCSC1 1776003606 AIRVAYGHMHVQLK-VIFPVBQESA-N 213.350 0.973 30 50 BCEA C[C@@H]1CN(C=C2C=CC=CC2=O)NC1=O 1857525208 SXPYMESPAVHOEL-MRVPVSSYSA-N 204.229 0.548 30 50 BCEA C[C@@H](C#N)N1C[C@@H](C)N(CCO)C[C@@H]1C 44124569 RHHGPWPASAXCHJ-AXFHLTTASA-N 211.309 0.285 30 50 BCEA O=C(/C=N\O)NCCCN1CCCCC1 100500866 RDBYZONUINGZDX-XFXZXTDPSA-N 213.281 0.439 30 50 BCEA COC1CNC(=NCCC(C)(C)C)NC1 1776004261 PSYFIBLEXSQOTO-UHFFFAOYSA-N 213.325 0.986 30 50 BCEA Cc1ccc(CNC(=O)[C@@H]2CO2)cc1C#N 1875373282 XLYOPQVQTFWYLJ-NSHDSACASA-N 216.240 0.882 30 50 BCEA CN/C(N)=N/C[C@@H](c1ccc(F)cc1)N(C)C 242191391 XFDRMRWOYVAFIF-NSHDSACASA-N 238.310 0.963 30 50 BCEA COCCN1CCN(c2ccc(C#N)nc2)CC1 267443771 ZGSJGTJNFOBQLR-UHFFFAOYSA-N 246.314 0.722 30 50 BCEA O=[N+]([O-])c1ccc(/C=N/NC2=NCCN2)o1 22588976 SXIMMENGICWMQC-VZUCSPMQSA-N 223.192 0.071 30 50 BCEA CC(C)(C)OC(=O)NCC/C(N)=N\O 48700857 UTRZCIJAPSBNIF-UHFFFAOYSA-N 203.242 0.648 30 50 BCEA in-vitro COc1ccc(OC)c(/C=N/n2nnnc2N)c1 259826 JYHPRWHKLOMLPC-WUXMJOGZSA-N 248.246 0.155 30 50 BCEA C[C@H]1C[C@H](O)CN1c1ccnc(C#N)c1 384828389 UWRWFMWMNZRYIP-KWQFWETISA-N 203.245 0.913 30 50 BCEA CC#CC(=O)NC[C@@H]1CC(=O)N(C2CC2)C1 1320771659 FWPLIASTLJRICO-VIFPVBQESA-N 220.272 0.137 30 50 BCEA N#Cc1ccc(F)nc1N1CC(=O)N(C2CC2)C1 1776005345 IAPYBIOZLZBMBR-UHFFFAOYSA-N 246.245 0.861 30 50 BCEA CC1(C)CC(=O)C=C(Nc2c[nH]c(=O)[nH]c2=O)C1 620739 WFCDKSRMJMVFAJ-UHFFFAOYSA-N 249.270 0.748 30 50 BCEA CN1CN(Cc2ccccc2)CN/C1=N\[N+](=O)[O-] 5510548 MZWBOWAWUNHSDJ-UHFFFAOYSA-N 249.274 0.486 30 50 BCEA COc1ccccc1[C@H](C#N)NC(=O)CN(C)C 135063218 AGXAZKLPUHCKLP-NSHDSACASA-N 247.298 0.938 30 50 BCEA COc1ccc(C/C(N)=N/O)cc1OC 17744670 WJFPRBYVVFXVFB-UHFFFAOYSA-N 210.233 0.993 30 50 BCEA biogenic,in-vitro CC1(C)NC(C)(C)c2nonc2/C1=N\O 13763447 CLQODAQRWULVRU-UXBLZVDNSA-N 210.237 0.865 30 50 BCEA C#CCN(C)[C@@H](C)c1nc(COC)no1 170611964 LXESQRUZBWNKAH-QMMMGPOBSA-N 209.249 0.842 30 50 BCEA CC#CC(=O)N[C@H]1C(=O)NCC1(CC)CC 886727035 ZHNBHIIGVKUIIJ-JTQLQIEISA-N 222.288 0.431 30 50 BCEA Cc1cc(C#N)c(NCC[C@@H](O)CO)nc1C 584888002 WKXKKZDYDRTZTC-LLVKDONJSA-N 235.287 0.725 30 50 BCEA C=CCOC[C@H](O)CS(=O)(=O)CCCC 2874901 KTNDSCILXVSHKV-JTQLQIEISA-N 236.333 0.765 30 50 BCEA N#Cc1ccccc1/C=C/C(=O)NCCO 2941793 VDCIJXBFOLEXOO-AATRIKPKSA-N 216.240 0.680 30 50 BCEA N#C[C@H](Cc1cccc([N+](=O)[O-])c1)C(N)=O 71773684 FOLLVBROBURHFR-QMMMGPOBSA-N 219.200 0.762 30 50 BCEA CC(C)(C)[C@@H](C#N)NC(=O)CCc1cnn[nH]1 601283790 BRUBFHXPQDMVKU-SECBINFHSA-N 235.291 0.792 30 50 BCEA COC1CNC(=NCCCCC#N)NC1 1776003791 HISQJKOSUPWGHC-UHFFFAOYSA-N 210.281 0.244 30 50 BCEA N#Cc1nc(=N[C@@H](CO)C(F)(F)F)cc[nH]1 1615553280 IDLPVXMEPVKDAD-YFKPBYRVSA-N 232.165 0.105 30 50 BCEA CNC(=NCCc1c(C)nn(C)c1C)NC 170610546 KXBJOHJIAOFWDQ-UHFFFAOYSA-N 223.324 0.374 30 50 BCEA C#CC(=O)N[C@@H]1CCc2ccccc2NC1=O 1161568034 QUKQNKGSZROCMG-LLVKDONJSA-N 228.251 0.689 30 50 BCEA C#CCN(C)C(=O)Cn1c(=O)[nH]c2ccccc21 191093217 HNEPOVLYFWFUNC-UHFFFAOYSA-N 243.266 0.421 30 50 BCEA CN(CC#N)C(=O)[C@@H]1CCCO[C@H]1c1cn[nH]c1 886074780 XSNYXUZXPXSAQR-MNOVXSKESA-N 248.286 0.859 30 50 BCEA CC#CC(=O)NCc1cc(C)nc(O)c1 1119648836 LLMUXKVJOIWJIO-UHFFFAOYSA-N 204.229 0.735 30 50 BCEA C=C(C)C(C)(C)C(=O)N[C@@H]1COCC[C@H]1O 219898824 FLXQVSOXBJQCGY-NXEZZACHSA-N 227.304 0.855 30 50 BCEA CC1(C)C/C(=N\N)c2cc(=O)[nH]nc2C1 287060 MCEDPFUOIGCOBF-KPKJPENVSA-N 206.249 0.405 30 50 BCEA C#CCNc1ccc(-n2cc(CO)nn2)cc1 122001401 LBIBCRBEVNYBRA-UHFFFAOYSA-N 228.255 0.805 30 50 BCEA C#CCN1CCC=C(CCNC(=O)N(C)C)C1 65421206 NCADIWSJPDLGLR-UHFFFAOYSA-N 235.331 0.913 30 50 BCEA CCn1cc(CN2CCOC[C@H](O)C2)cc1C#N 77487429 ZBDVLNHIFHEBQA-CYBMUJFWSA-N 249.314 0.573 30 50 BCEA O=C1C=C[C@@H](O)[C@H]2CC=C[C@@H](C(=O)O)[C@@H]12 254790717 IZTKKSDDRFMLJJ-DQUBFYRCSA-N 208.213 0.379 30 50 BCEA C[C@H]1CN(c2ccnc(C#N)c2)CC(=O)N1C 286606598 XZMCJEPXKWCBEG-VIFPVBQESA-N 230.271 0.620 30 50 BCEA OCC1(/N=C(/O)[C@@H]2C[C@@]23CCOC3)CC1 329741988 PBRCMJDIOYWERH-WCBMZHEXSA-N 211.261 0.894 30 50 BCEA CC#CC(=O)N[C@@H]1CC[C@](O)(C(F)(F)F)C1 1875365015 UMTACGZFTISMGG-VXNVDRBHSA-N 235.205 0.972 30 50 BCEA CCOC(=O)[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OCC 1632764 IYOROGQDQVJIGK-KYXWUPHJSA-N 242.271 0.906 30 50 BCEA N#Cc1c(NC(=O)C(N)=O)sc2c1CCCC2 4854274 JKDLEHQLFNKVCN-UHFFFAOYSA-N 249.295 0.922 30 50 BCEA N#Cc1ccccc1CN1CCNCC1 19850282 DVUNFWADPIWIAY-UHFFFAOYSA-N 201.273 0.963 30 50 BCEA in-vitro CCCC(=O)N1CCC(C(=O)NCC#N)CC1 40456031 YYBIXNZKAZDAHT-UHFFFAOYSA-N 237.303 0.665 30 50 BCEA CC/C(=C\C(=N/O)C(N)=O)[C@@H](C)[N+](=O)[O-] 55646885 MZAGXDHQGXUDDX-LNTBPZHYSA-N 215.209 0.304 30 50 BCEA in-vitro N/C(=N\O)[C@H]1CC(=O)N(c2cccc(F)c2)C1 221629775 YRPUIKKTFYSQRB-ZETCQYMHSA-N 237.234 0.925 30 50 BCEA Cc1cccc(NC(=O)NCC#CCO)n1 585141712 XGITWJLLFQAVMS-UHFFFAOYSA-N 219.244 0.507 30 50 BCEA CC#CC(=O)N(CCOC)[C@@H]1CCO[C@H]1C 1875363295 YTQHCIUHNZUJOJ-WDEREUQCSA-N 225.288 0.662 30 50 BCEA COCCN/C(N)=N/C[C@@H]1Cc2ccccc21 195529741 FILSBYOZEYXKNO-NSHDSACASA-N 233.315 0.877 30 50 BCEA N/C(=N\O)c1ccc(Br)nc1 219084784 XJTMAPQXBVZCTF-UHFFFAOYSA-N 216.038 0.939 30 50 BCEA Cn1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O 134454 HACOMJRQRUDLMI-UHFFFAOYSA-N 244.210 0.901 30 50 BCEA C=CCOC[C@@H](O)CS(=O)(=O)CCCC 2874900 KTNDSCILXVSHKV-SNVBAGLBSA-N 236.333 0.765 30 50 BCEA O=C1C(=O)N(O)[C@@H]2CCCCC[C@@H]2N1O 16671255 BACKLXJBKJODFM-KNVOCYPGSA-N 214.221 0.137 30 50 BCEA COc1nccc(N2CCOC[C@H](O)C2)c1C#N 77287726 ZILXKTXZYAYOJZ-SECBINFHSA-N 249.270 0.159 30 50 BCEA CC#CC(=O)N(C)Cc1ccnc(N(C)C)n1 1875363085 IFWKXPYYKUHSHA-UHFFFAOYSA-N 232.287 0.524 30 50 BCEA C=C1C[C@H]1C(=O)N1CCOC[C@@H]1c1cc[nH]n1 2325810390 INOPVHBRNUJHLW-MWLCHTKSSA-N 233.271 0.886 30 50 BCEA N#Cc1cc(S(N)(=O)=O)ccc1F 51638304 HVKUPIBRYPDOBG-UHFFFAOYSA-N 200.194 0.345 30 50 BCEA in-vitro CCn1cc(CN2CCOC[C@@H](O)C2)cc1C#N 77487431 ZBDVLNHIFHEBQA-ZDUSSCGKSA-N 249.314 0.573 30 50 BCEA COC(=O)CC1(COS(C)(=O)=O)CC1 116312930 SWSNDKHMSTTXPA-UHFFFAOYSA-N 222.262 0.306 30 50 BCEA CC#CC(=O)NC[C@@]1(C)CN(C2CCC2)C1=O 1875297408 OXMJGYBVZBDBBW-ZDUSSCGKSA-N 234.299 0.527 30 50 BCEA CC#CC(=O)NC1CCN(OCC)CC1 1875370784 DGCKFBKZJITDRR-UHFFFAOYSA-N 210.277 0.542 30 50 BCEA C#CCN(C)[C@H]1CCN(c2cnn(C)c2)C1=O 170611960 FFXGGIIPVGUAEW-NSHDSACASA-N 232.287 0.090 30 50 BCEA Cc1nc(CNC(=O)N2CCC[C@H](C#N)C2)n[nH]1 426551407 YVNWKICTQPREQP-SECBINFHSA-N 248.290 0.558 30 50 BCEA C=CCOc1nc(NCC)nc(N(C)C)n1 2483296 YLPXTWZBVCWCDF-UHFFFAOYSA-N 223.280 0.934 30 50 BCEA C#C[C@](C)(CC)NC(=O)[C@@H]1CCCCC(=O)N1 408522644 LAABMZPRUDINLX-GXFFZTMASA-N 236.315 0.963 30 50 BCEA CC[C@H]1C(=O)NCCN1Cc1cccc(C#N)n1 585117636 OWFXHJPUCAYQQP-LBPRGKRZSA-N 244.298 0.664 30 50 BCEA O=C1CN(C(=O)C#CC2CC2)[C@@H]2CCCC[C@H]2N1 837468112 VAFHAFBRHSMGSB-VXGBXAGGSA-N 246.310 0.669 30 50 BCEA CC#CC(=O)N(C)Cc1ccc(C(=O)OC)cn1 1875377164 USLBGQHGKWBYAI-UHFFFAOYSA-N 246.266 0.850 30 50 BCEA N#Cc1ccccc1OC[C@@H]1CNCCO1 70649771 BIKBAMWWWMWQRJ-NSHDSACASA-N 218.256 0.925 30 50 BCEA C=CCNC(=O)CN1CC[C@H](C(C)(C)O)C1 721797231 DDHGTJWNECJDCI-JTQLQIEISA-N 226.320 0.381 30 50 BCEA C=CCN1C(=O)C[C@@H](N2CCCCC2)C1=O 5016194 NPKHKMJDUDLHFJ-SNVBAGLBSA-N 222.288 0.786 30 50 BCEA CCOC(=O)c1cc(C)[nH]c(=O)c1C#N 8612720 RJJRKBMJIICKDK-UHFFFAOYSA-N 206.201 0.732 30 50 BCEA in-vitro COCC(C)(C)CN=c1nc(N)c(C#N)c[nH]1 534675208 CRXZMVCGDRPNCE-UHFFFAOYSA-N 235.291 0.437 30 50 BCEA O=C1CN(C(=O)C#CC2CC2)[C@@H]2CCCC[C@@H]2N1 837468110 VAFHAFBRHSMGSB-NWDGAFQWSA-N 246.310 0.669 30 50 BCEA COc1nc(OC)c(/C=N/O)c(OC)n1 15903741 LEIHYTPNELUSJC-RUDMXATFSA-N 213.193 0.311 30 50 BCEA COc1ccc(C2=NO[C@@H](/C(N)=N\O)C2)cc1 34929252 GGLVRKAZNXSBQP-SNVBAGLBSA-N 235.243 0.935 30 50 BCEA NC(=O)N/C=C1\C(=O)Oc2ccccc2C1=O 100422467 LWGSKPKQSNQWNW-ALCCZGGFSA-N 232.195 0.341 30 50 BCEA N#C[C@@]12C(=O)NC(=O)[C@@]1(C#N)C21CCCC1 100807339 GUHVGRKGSWXHSO-QWRGUYRKSA-N 215.212 0.237 30 50 BCEA CC#CC(=O)N[C@]1(C(N)=O)CCC[C@@H]1C 1875363086 IGUNUHRJHLBLIY-GZMMTYOYSA-N 208.261 0.170 30 50 BCEA O=C1c2ccccc2C(=O)N1C[C@@H]1CO1 119628 DUILGEYLVHGSEE-SSDOTTSWSA-N 203.197 0.681 30 50 BCEA in-vitro C=CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 3661949 WOVNLQWKGISOPF-BDAKNGLRSA-N 209.245 0.956 30 50 BCEA COC1(OC)N=C(N)[C@]2(C#N)C(C)(C)[C@]12C#N 4814886 GHVCTOIZOUUPHK-ZJUUUORDSA-N 234.259 0.364 30 50 BCEA O=C1CNC(=O)/C1=C\Nc1ccc(O)cc1 100360991 ULOSKZCBNWFKSL-UITAMQMPSA-N 218.212 0.387 30 50 BCEA C#CCNC(=O)NCCN(CC)C1CC1 171152329 VJQJIPNPGRJUAI-UHFFFAOYSA-N 209.293 0.403 30 50 BCEA C#CCN1CCN(C(=O)CCSC)CC1 195336133 ZLMFJWKAEFNCIB-UHFFFAOYSA-N 226.345 0.517 30 50 BCEA CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](O)C1 34481757 IEGAWSYJCQMVBM-SFYZADRCSA-N 212.249 0.738 30 50 BCEA C#C[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 95743223 RXCGUGDUIPKXPN-NSHDSACASA-N 211.261 0.992 30 50 BCEA in-vitro N#Cc1cccc(CN2C(=O)CC[C@@H]2C(N)=O)c1 147918818 TWCQNFDSVJZEEN-LLVKDONJSA-N 243.266 0.535 30 50 BCEA C=C/C(O)=N/[C@@H]1CCC[C@@H]1CNS(C)(=O)=O 328600504 XXQXKOOJCLZLED-RKDXNWHRSA-N 246.332 0.847 30 50 BCEA Cc1cnn([C@H](C)C(=O)Nc2c[nH]nc2C#N)c1 2325767744 PFCDGAHXORIUTG-MRVPVSSYSA-N 244.258 0.986 30 50 BCEA C[C@]12CCCC[C@H]1N(O)C(=O)C(=O)N2O 3876708 RGABPWWTSWRCKN-MUWHJKNJSA-N 214.221 0.137 30 50 BCEA C/N=C(\N)N1CC[C@@H](c2cnn(C)c2)C1 170652051 WVEQVYSQXYBDQJ-MRVPVSSYSA-N 207.281 0.154 30 50 BCEA CC#CC(=O)NC[C@H](CO)c1cccnc1 813717148 HVTXSTPUFBIBSP-LLVKDONJSA-N 218.256 0.297 30 50 BCEA CC#CC(=O)NC[C@]1(O)C[C@H](OCC)C1(C)C 801224050 DDKWSQBTYBAGLC-GXFFZTMASA-N 239.315 0.692 30 50 BCEA CC#CC(=O)NC[C@@H](CO)c1cccnc1 813717149 HVTXSTPUFBIBSP-NSHDSACASA-N 218.256 0.297 30 50 BCEA C=C1CC[C@@H]1C(=O)NOCCN1CCCC1=O 1875312000 QSVJGEOZAWFWFT-JTQLQIEISA-N 238.287 0.623 30 50 BCEA CCC1(C)[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 1688941 ISARNQWKABTJEY-BQBZGAKWSA-N 205.217 0.339 30 50 BCEA in-vitro CC(C)(C)OC(=O)N[C@H](CS)C(=O)O 2547834 ATVFTGTXIUDKIZ-RXMQYKEDSA-N 221.278 0.894 30 50 BCEA biogenic N#CCCCSCc1nc(N)nc(N)n1 309081116 PSNAANAXIYXEHK-UHFFFAOYSA-N 224.293 0.573 30 50 BCEA CNC(=O)Cc1ccc(OCC#N)cc1 110620997 KBISSAOPNIGSEZ-UHFFFAOYSA-N 204.229 0.877 30 50 BCEA COC(=O)N[C@H](C#C[Si](C)(C)C)C(=O)OC 196437154 HNWVYLQVRHSTQV-MRVPVSSYSA-N 243.335 0.765 30 50 BCEA NS(=O)(=O)c1ccc(NC(=O)CS)cc1 619532 HZCGYRTZHNNMNK-UHFFFAOYSA-N 246.313 0.202 30 50 BCEA CN1CCc2c(C#N)c(N)n(N)c(=S)c2C1 19810714 MPCWKHNWMHUMAA-UHFFFAOYSA-N 235.316 0.373 30 50 BCEA CC#CCS(=O)(=O)NC(=O)C(C)C 225525317 OIMWGDFVVUASCO-UHFFFAOYSA-N 203.263 0.112 30 50 BCEA C[C@H](O)CN1CCN([C@@H](C)CC#N)C[C@@H]1C 229374995 NSDFZCDNIWSBSF-SRVKXCTJSA-N 225.336 0.675 30 50 BCEA C=CC[C@H](CO)Nc1nccc(OC)n1 273373232 XXSUOGBZYVBETL-MRVPVSSYSA-N 209.249 0.834 30 50 BCEA COC(=O)c1cn(CCC#N)nc1C(=O)OC 43191225 UGVYSMXOBXJBPG-UHFFFAOYSA-N 237.215 0.370 30 50 BCEA C=CCN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 101365655 ZJQSHODURBRJRN-HXFLIBJXSA-N 207.229 0.335 30 50 BCEA CCn1nc(C)c(B2OC(C)(C)C(C)(C)O2)n1 1857786126 UGESNHMYDVWULD-UHFFFAOYSA-N 237.112 0.906 30 50 BCEA COc1ccc(/C=[N+](\C)[O-])c(C(=O)O)c1OC 136836907 SNVOOOQGWXYFLH-WUXMJOGZSA-N 239.227 0.961 30 50 BCEA N#C[C@H]1CCCN(C(=O)CCCn2cncn2)C1 219307368 RRKSSTZHYLWAAP-LLVKDONJSA-N 247.302 0.820 30 50 BCEA C=CC[C@]1(C(=O)N(C)CCCO)CCCN1 888095960 GPXCMOUDOONTDZ-GFCCVEGCSA-N 226.320 0.526 30 50 BCEA CC1=C([N+](=O)[O-])C(=O)C(C)=C([N+](=O)[O-])C1=O 3074756 CXTOOKVMKOAIPA-UHFFFAOYSA-N 226.144 0.240 30 50 BCEA C=CCCS(=O)(=O)N[C@H]1C=C[C@H](C(=O)O)C1 275074599 XLDITVMRLJNHLG-IUCAKERBSA-N 245.300 0.511 30 50 BCEA CNC(=O)O/N=C/C(C)(C)[S@](C)=O 5167692 BXPMAGSOWXBZHS-OMDQHUAHSA-N 206.267 0.485 30 50 BCEA in-vitro C#C[C@H](C)NC(=O)N[C@H]1CC[C@@H](C(=O)OC)C1 195580104 RZCDOMMWMWTUFJ-AEJSXWLSSA-N 238.287 0.649 30 50 BCEA CCCc1cc(=O)[nH]c2c(C#N)cnn12 229925381 UOTDIYGSECUGNX-UHFFFAOYSA-N 202.217 0.847 30 50 BCEA CC#CC(=O)NC[C@H](O)c1ncccc1OC 1875377147 UHAKAMYDQRWPNZ-VIFPVBQESA-N 234.255 0.263 30 50 BCEA C=CCn1cc(C)c(=O)n(CC=C)c1=O 195061 LPHRAHGTESHZNN-UHFFFAOYSA-N 206.245 0.690 30 50 BCEA CS(=O)(=O)Nc1ccc(/C(N)=N/O)cc1 4347306 URRNXXTWNQJRAB-UHFFFAOYSA-N 229.261 0.153 30 50 BCEA in-vitro Cc1c([N+](=O)[O-])ccnc1COS(C)(=O)=O 35076484 IGPOLZBYLRRFEU-UHFFFAOYSA-N 246.244 0.774 30 50 BCEA in-vitro C=CCOC(=O)[C@@H](N)CC(=O)OC(C)(C)C 38202318 JRYUXLGZKROPFF-QMMMGPOBSA-N 229.276 0.775 30 50 BCEA in-vitro Cc1nn(CCn2ccnc2)c(=O)c(C#N)c1C 330519102 YMYMGOOAZMLAII-UHFFFAOYSA-N 243.270 0.629 30 50 BCEA C[C@H](C#N)n1nc(N)nc1Br 685951164 NPLZOESILPWJRL-GSVOUGTGSA-N 216.042 0.707 30 50 BCEA C[C@@H](C=O)N1C(=O)c2ccccc2C1=O 6020342 HAFHCXUQAOHMMF-ZETCQYMHSA-N 203.197 0.870 30 50 BCEA COCCOCCOCCOCCC=O 96300338 WLRJZJYTQKVDKK-UHFFFAOYSA-N 220.265 0.272 30 50 BCEA in-vitro CC1(C)OB(c2cnn(CCO)c2)OC1(C)C 169745973 QEHDAUWYRNEWBF-UHFFFAOYSA-N 238.096 0.175 30 50 BCEA in-vitro CN1CCN(c2cccc(C#N)n2)C[C@@H]1CCO 72447442 RNPMCEMJIDGNQB-LBPRGKRZSA-N 246.314 0.456 30 50 BCEA N#Cc1c(N2CCC[C@@H](CCO)C2)cc[nH]c1=N 1875286013 AGFQAAMJVCQNMZ-JTQLQIEISA-N 246.314 0.965 30 50 BCEA CCOC(=O)c1cc(C#N)c(=O)[nH]c1C 33604894 FCPREFULXHVXGA-UHFFFAOYSA-N 206.201 0.732 30 50 BCEA CCOC(=O)[C@@H]1N=N[C@@H](C#N)[C@H]1C(=O)OCC 670421296 JYCOZIMUPQZAJD-XLPZGREQSA-N 239.231 0.455 30 50 BCEA COc1cc(/C=N/n2cnnc2)ccc1O 229084 QRSNJXWHSDMEHC-WLRTZDKTSA-N 218.216 0.875 30 50 BCEA biogenic CC(=O)N1CCC(C#N)(N2CCCC2)CC1 19935248 RBIZPBOZYSQJCF-UHFFFAOYSA-N 221.304 0.987 30 50 BCEA in-vitro C#C[C@H]1CCCCN(C(=O)CN(C)C(=O)C=C)C1 1875367072 WXXIEHOTEHIRQC-LBPRGKRZSA-N 248.326 0.893 30 50 BCEA CC(=O)C(C(C)=O)=C(N)NC(=O)c1ccccc1 52940 GLYDMKJJSCNCQP-UHFFFAOYSA-N 246.266 0.765 30 50 BCEA COCc1cc(C)n(CC(=O)O)c(=O)c1C#N 336359 WHTISUHSZYGVJQ-UHFFFAOYSA-N 236.227 0.259 30 50 BCEA C/C(C[C@@]1(O)/C(=N/O)CCc2nonc21)=N\O 15919609 FDEIDFRJDUVOMZ-QKUGJZLMSA-N 240.219 0.274 30 50 BCEA O=C(O)CNC=C1C(=O)c2ccccc2C1=O 16037744 FTRHQTZVQUOXHO-UHFFFAOYSA-N 231.207 0.624 30 50 BCEA CC#CCN1CCO[C@H](c2nncn2C)C1 328640751 QDTOCYVKSQTAQO-JTQLQIEISA-N 220.276 0.212 30 50 BCEA OC[C@H]1CCCN1/C(O)=N/CC[C@@H]1CCOC1 329759474 OXYKOEZHWUFDQX-GHMZBOCLSA-N 242.319 0.784 30 50 BCEA N#Cc1nc(=NC[C@@H]2CN3CCC2CC3)cc[nH]1 1616036278 SKNFJMMKWXZNGK-LLVKDONJSA-N 243.314 0.524 30 50 BCEA CC#CC(=O)N[C@H]1CC[C@](O)(C(F)(F)F)C1 1875365014 UMTACGZFTISMGG-IONNQARKSA-N 235.205 0.972 30 50 BCEA CC#CC(=O)N1CCn2nc(C)cc2C1 1875367478 GCRRMEXKOHWDPM-UHFFFAOYSA-N 203.245 0.557 30 50 BCEA C=CCCC(=O)N1CC(=O)NCC1(C)C 252485529 GXRHRYNHBKBMCK-UHFFFAOYSA-N 210.277 0.690 30 50 BCEA N#Cc1ccc(N2CCN3CCOC[C@H]3C2)cn1 364882193 KTRRHYVCHNUOCT-CYBMUJFWSA-N 244.298 0.474 30 50 BCEA C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H](C)c1cnn(C)c1 1358266550 BXAGNDDIWAQXMV-WCQGTBRESA-N 249.314 0.983 30 50 BCEA CC#CC[C@@H]1NC(=O)[C@@H](Cc2ccco2)NC1=O 1875308122 ZLHFUOXXQKOCMX-WDEREUQCSA-N 246.266 0.219 30 50 BCEA C=C1CC[C@H]1C(=O)NOCCN1CCCC1=O 1875312002 QSVJGEOZAWFWFT-SNVBAGLBSA-N 238.287 0.623 30 50 BCEA CSc1ccc(/C=N/n2nnnc2N)cc1 52255 ZKGHEMQZBYHNKJ-IZZDOVSWSA-N 234.288 0.859 30 50 BCEA [N-]=[N+]=NCCCC(=O)ON1C(=O)CCC1=O 100359591 YYULROINNKAMIB-UHFFFAOYSA-N 226.192 0.684 30 50 BCEA in-vitro CC1(C)OB(c2cnc(N)c(N)c2)OC1(C)C 169743584 XYAJKHYERTYNDS-UHFFFAOYSA-N 235.096 0.545 30 50 BCEA in-vitro N/C(=N\O)[C@H]1CC(=O)N(c2ccccc2)C1 221628821 UYEUKGSMKHUITP-QMMMGPOBSA-N 219.244 0.786 30 50 BCEA COC(=O)[C@@](C)(CO)NCc1cccc(C#N)c1 585094455 HPMIGXILKKDCRU-CYBMUJFWSA-N 248.282 0.572 30 50 BCEA Cc1n[nH]c(N/N=C/c2ccco2)nc1=O 12276050 YRDHXDAJKWXSFF-BJMVGYQFSA-N 219.204 0.512 30 50 BCEA CC#CC(=O)N[C@H]1CCO[C@@H]1c1cnn(C)c1C 886036555 RYDMBLOXRUNZFH-WCQYABFASA-N 247.298 0.698 30 50 BCEA CC#CC(=O)N[C@H]1CC(=O)N(CC(C)(C)C)C1 11844364 ZUUWIZFGQKQMRT-JTQLQIEISA-N 236.315 0.773 30 50 BCEA N#Cc1cccnc1N1CCC(N)CC1 20103109 MRESMYWILMJOIX-UHFFFAOYSA-N 202.261 0.881 30 50 BCEA in-vitro C#C[C@H](C)NC(=O)N[C@@H]1CC[C@@H](C(=O)OC)C1 195580101 RZCDOMMWMWTUFJ-IVZWLZJFSA-N 238.287 0.649 30 50 BCEA CN1CCN(/N=C/c2cccc(O)c2)CC1 5034490 JYJNBTFKIADKLK-JLHYYAGUSA-N 219.288 0.974 30 50 BCEA N#Cc1ccc(N2CCC(CN)CC2)nc1N 596016016 NBZJAGRARGCWPO-UHFFFAOYSA-N 231.303 0.711 30 50 BCEA N=C1NN=C(N)/C1=N\Nc1cccc(F)c1 67810 STGCPPGWZZDGKI-UHFFFAOYSA-N 220.211 0.446 30 50 BCEA CC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1C#N 84250000 UNVNZVOSYRUJTH-SFYZADRCSA-N 212.249 0.880 30 50 BCEA C[C@H](C[S@](C)=O)Nc1cnc(C#N)cn1 119179378 RFIRTCQZBDCNDZ-KWKYVRJSSA-N 224.289 0.527 30 50 BCEA CCO[C@H]1C[C@](O)(CNC(=O)CC#N)C1(C)C 191759051 PIQXHKUSKRZROR-CABZTGNLSA-N 240.303 0.582 30 50 BCEA CC#CC(=O)N(CC)CCN1CC=CC1 1875378628 IIYWETULJLJVLY-UHFFFAOYSA-N 206.289 0.730 30 50 BCEA CCOC(=O)Cn1nc([N+](=O)[O-])c(C#N)c1C 4820885 NMSZTIPOWUNGCQ-UHFFFAOYSA-N 238.203 0.535 30 50 BCEA CNC(=O)O/N=C(\N)c1ccc(N(C)C)cc1 22342512 VFIKWAGQKSKJGV-UHFFFAOYSA-N 236.275 0.729 30 50 BCEA CN1CCN(c2ncccc2C#N)CC1 334968 HZIUSLVQWZDMIE-UHFFFAOYSA-N 202.261 0.705 30 50 BCEA in-vitro N#C[C@@H](Cc1cccc([N+](=O)[O-])c1)C(N)=O 71773685 FOLLVBROBURHFR-MRVPVSSYSA-N 219.200 0.762 30 50 BCEA C#CCN(CC#N)C(=O)C[C@@H]1CCCCO1 239351881 AAHJNGZUAGZKGL-NSHDSACASA-N 220.272 0.931 30 50 BCEA Cc1nsc(N(C)CC(N)=O)c1C#N 253415400 BCFQGXBWVPWHCV-UHFFFAOYSA-N 210.262 0.245 30 50 BCEA N#CC[C@@H]1[C@H]2C[C@H]3O[C@H]4[C@H]2[C@@H]2O[C@H]2[C@H]4[C@H]31 257357035 LSMCEKVFBLMZBG-OMLZIMCLSA-N 203.241 0.947 30 50 BCEA CN(CC1(CO)CC1)c1cnc(C#N)cn1 275439499 KBGXFHYUEMMVHP-UHFFFAOYSA-N 218.260 0.557 30 50 BCEA O[C@H]1C[C@H]2CNC(=NCc3ccccc3)N2C1 1875278906 UYVISZKFDVHUGG-RYUDHWBXSA-N 231.299 0.581 30 50 BCEA C=CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101674401 LBSJYBSYYCKKGS-AXTSPUMRSA-N 203.241 0.980 30 50 BCEA in-vitro CC1(C)OB(c2cncnc2)OC1(C)C 169743799 WSRGGSAGSUEJKQ-UHFFFAOYSA-N 206.054 0.776 30 50 BCEA in-vitro Cc1cc(CN=C2N[C@H]3CCC[C@H]3N2)n[nH]1 1776004170 OFUVLADXYPCAJK-AOOOYVTPSA-N 219.292 0.688 30 50 BCEA C=CCNc1nc(N)c(/C(N)=N\C#N)s1 4402373 WCZLDHHPCJGSRS-UHFFFAOYSA-N 222.277 0.510 30 50 BCEA C#CCN(CC#N)S(=O)(=O)c1ccco1 252495636 OUWDIMTWZUENDH-UHFFFAOYSA-N 224.241 0.427 30 50 BCEA C1[C@H]2[C@@H]3O[C@H]3[C@H]1[C@]13O[C@@]21[C@H]1C[C@H]3[C@H]2O[C@@H]12 257359193 YXKLDQKIAJPXQL-ULNKOAOJSA-N 204.225 0.328 30 50 BCEA N#Cc1cc(N2C[C@@H](F)C[C@H]2CO)ccn1 408035415 XXKWTNNOJVJHMJ-KWQFWETISA-N 221.235 0.862 30 50 BCEA C=C1CN2C(=O)CC[C@@]2(C(=O)OCC)C1 1987970606 KYPWRJDJFRDVCU-NSHDSACASA-N 209.245 0.871 30 50 BCEA N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1 74105 PCCVSPMFGIFTHU-UHFFFAOYSA-N 204.192 0.082 30 50 BCEA in-vitro O=C(O)[C@@H](CO)/N=C(\O)OCc1ccccc1 82067922 GNIDSOFZAKMQAO-SECBINFHSA-N 239.227 0.563 30 50 BCEA in-vitro Cc1cc(C#N)cc(N2CC[C@@H](O)C2)n1 157578758 FRLITLNAMRAJJB-SNVBAGLBSA-N 203.245 0.833 30 50 BCEA C#CCOc1ccc(C(=O)NCCN(C)C)cc1 6747241 BTMDTABBTPMCET-UHFFFAOYSA-N 246.310 0.990 30 50 BCEA CC(C)N1[C@H](C)C[C@H](O)N1C(=O)CC#N 432490 UFOXQZIOFDLSIE-SCZZXKLOSA-N 211.265 0.465 30 50 BCEA C#CCOCCOCCOCCC(=O)O 79016731 CJNSWLAJTZVSRB-UHFFFAOYSA-N 216.233 0.144 30 50 BCEA in-vitro C#CCN(C)S(=O)(=O)C1CCOCC1 130761702 FKKRAUGEMMGUED-UHFFFAOYSA-N 217.290 0.060 30 50 BCEA CC#CC(=O)NC[C@@]1(COC)CCCO1 1875367615 VVVHPSJLRVECES-LLVKDONJSA-N 211.261 0.322 30 50 BCEA C=CCNC(=O)CN1CC[C@@H](C(C)(C)O)C1 721797234 DDHGTJWNECJDCI-SNVBAGLBSA-N 226.320 0.381 30 50 BCEA C=C1C[C@H]1C(=O)N1CCOC[C@H]1c1cc[nH]n1 2325810389 INOPVHBRNUJHLW-KOLCDFICSA-N 233.271 0.886 30 50 BCEA C#C[C@](C)(CC)OC[C@@H](O)CN1CCOCC1 12421383 BHSVFIYPSNGSDF-QWHCGFSZSA-N 241.331 0.498 30 50 BCEA CS(=O)(=O)ON1C(=O)c2ccccc2C1=O 1627098 MZVIAOIHWLOXPX-UHFFFAOYSA-N 241.224 0.174 30 50 BCEA N#Cc1cccc(CN2CCNCC2)c1 19850287 XDYXEYUQBGLAOZ-UHFFFAOYSA-N 201.273 0.963 30 50 BCEA in-vitro N/C(=N\O)[C@@H]1CC(=O)N(c2cccc(F)c2)C1 221629722 YRPUIKKTFYSQRB-SSDOTTSWSA-N 237.234 0.925 30 50 BCEA N#Cc1ccccc1CN1C[C@H](F)C[C@H]1C(N)=O 299743921 MREUZKSTAYLAJI-NEPJUHHUSA-N 247.273 0.956 30 50 BCEA C#CCN1CCC[C@H]1C(=O)NCc1nccs1 730277518 CKOCRMFNVFDPJT-JTQLQIEISA-N 249.339 0.857 30 50 BCEA N#Cc1cccc(N2CCC([C@@H](O)CO)CC2)n1 1772804141 HLWUXVTZCAKPNS-LBPRGKRZSA-N 247.298 0.523 30 50 BCEA CC[C@@](C)(S)[C@H](NC(C)=O)C(=O)O 4558443 CQDYZFQNPRLEAK-HTRCEHHLSA-N 205.279 0.674 30 50 BCEA C=CCNC(=O)[C@@H](C)Cn1cc([N+](=O)[O-])cn1 2786064 JQOKVEIZJQUUFF-QMMMGPOBSA-N 238.247 0.730 30 50 BCEA COc1ccc2nc(N=C(N)N)nc(C)c2c1 6008460 KPRNJNPVSRLVHN-UHFFFAOYSA-N 231.259 0.852 30 50 BCEA CC(C)(C)OC(=O)N1CC(C#N)(C(=O)O)C1 95630139 XZXUUIMQZYMXJT-UHFFFAOYSA-N 226.232 0.832 30 50 BCEA in-vitro CC#CC(=O)N1CCO[C@@H]([C@@H]2CCCO2)C1 801166418 KVLJRXLVRCFCFE-WDEREUQCSA-N 223.272 0.416 30 50 BCEA N#Cc1ccc2nc(CC(=O)O)cn2n1 238626706 VQKFUSJHDXPSKA-UHFFFAOYSA-N 202.173 0.228 30 50 BCEA O=C1C=C[C@H]2[C@H]1[C@H]1C=C[C@H]2C12OCCO2 103742581 HQKBGTDYJMQTDV-CDLYGTGVSA-N 204.225 0.917 30 50 BCEA CC(C)(C)NS(=O)(=O)C1(C=O)CC1 142261202 HWRWXSHAVJWSCE-UHFFFAOYSA-N 205.279 0.436 30 50 BCEA CC(C)(C)n1nnc(CN2CC(CC#N)C2)n1 597203900 QKAHHSHGRRIDJY-UHFFFAOYSA-N 234.307 0.774 30 50 BCEA N#CCCN1CCN([C@H](C(=O)O)C2CC2)CC1 602020526 LHESJTSMRARDGM-NSHDSACASA-N 237.303 0.381 30 50 BCEA O=c1c2cnc3ccnn3c2ccn1CCS 40162943 OXTXHCMYDFEEMD-UHFFFAOYSA-N 246.295 0.974 30 50 BCEA Cc1nc(N)nc(C)c1B1OC(C)(C)C(C)(C)O1 170008077 JOPBLHFYENPSHY-UHFFFAOYSA-N 249.123 0.975 30 50 BCEA C=CCN(CC(F)(F)F)C(=O)CCN 237840832 LMWVUNBIDBSZLH-UHFFFAOYSA-N 210.199 0.912 30 50 BCEA C=C(C)C(=O)OCCOC(=O)CC(C)=O 2515983 IBDVWXAVKPRHCU-UHFFFAOYSA-N 214.217 0.628 30 50 BCEA in-vitro C#CCN1CCN(CC(C)C)C(=O)[C@H]1C 491048846 ZRNDYBUQVVUHGQ-LLVKDONJSA-N 208.305 0.808 30 50 BCEA CC#CC(=O)N1CCC(C#N)(COC)CC1 1875364996 NZPHMJNEMZUSPU-UHFFFAOYSA-N 220.272 0.788 30 50 BCEA O=C1/C(=C\NCCO)Nc2ccccc21 100303719 ZEDXZIBUCQUJQX-JXMROGBWSA-N 204.229 0.718 30 50 BCEA C(=N/C12CN3CN(CN(C3)C1)C2)\c1cccs1 101183902 XIWZHLYNKJMLQO-YIXHJXPBSA-N 248.355 0.725 30 50 BCEA CC1(C)COB(c2ccc(C=O)o2)OC1 169746734 XIUIKLVGTQAWHL-UHFFFAOYSA-N 208.022 0.860 30 50 BCEA Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1NN 170008601 RYLLRPDIRKQAMN-UHFFFAOYSA-N 249.123 0.975 30 50 BCEA C#CCN(C)c1c([N+](=O)[O-])c(C)nn1C 225632675 YSAXRZNONHVGEA-UHFFFAOYSA-N 208.221 0.706 30 50 BCEA Cc1cc(N[C@H]2CCNC[C@@H]2O)nc(C)c1C#N 710484370 AOANPYALPWIPAI-RYUDHWBXSA-N 246.314 0.705 30 50 BCEA CN(C)S(=O)(=O)c1ccc(C#N)cc1 39847 GQEHYPHMHNSIDB-UHFFFAOYSA-N 210.258 0.809 30 50 BCEA in-vitro COc1ccc([C@@H]2[C@@H](C(N)=O)C2(C#N)C#N)cc1 42495 ULDLGWLCWYEEFD-MNOVXSKESA-N 241.250 0.927 30 50 BCEA C/N=C1\S[C@@H](CC(=O)O)C(=O)N1C 16711361 JYCIIMYFSHYOEI-JMRMDATBSA-N 202.235 0.021 30 50 BCEA OCC#CC1=CC[C@@H]2C(C#CCO)=CC[C@H]12 2519473 LCUWGYAVCDLNBN-ZIAGYGMSSA-N 214.264 0.870 30 50 BCEA COc1cc(C#N)ccc1OCC(N)=O 3374710 FDGCOJYXDGHYSZ-UHFFFAOYSA-N 206.201 0.431 30 50 BCEA C#CC[C@H](NC(=O)C[C@@H]1CCCCO1)C(=O)O 149823916 IDMCRTSWFWJFHL-UWVGGRQHSA-N 239.271 0.538 30 50 BCEA O=C(/C=N/O)Nc1cccc([N+](=O)[O-])c1 1510451 XWMYPUUJFYYBFL-WEVVVXLNSA-N 209.161 0.993 30 50 BCEA N/C(CC(=O)Nc1ccc(F)cc1)=N\O 17819952 VLVIIBOTKFMAIF-UHFFFAOYSA-N 211.196 0.901 30 50 BCEA in-vitro N#CCCCS(=O)(=O)N1CCCCO1 170604023 DBCJANUFJCLIPY-UHFFFAOYSA-N 218.278 0.647 30 50 BCEA CN1C(=O)CN(C(=O)CC#N)[C@H]1c1ccccc1 335680253 PGPVSPCFRSKJFV-ZDUSSCGKSA-N 243.266 0.899 30 50 BCEA Cn1ccnc1SCC(=O)N1CC(C#N)C1 1857683726 WEFCPHPUOAYOIF-UHFFFAOYSA-N 236.300 0.494 30 50 BCEA N#CCCCC(=O)N1CCC[C@H]1Cn1ccnn1 332651485 MMVOUNSUAPEAOU-NSHDSACASA-N 247.302 0.963 30 50 BCEA CC#CC(=O)N(CCC#N)C[C@@H]1CCOC1 1875363153 VRGFYQFLJFRUOI-NSHDSACASA-N 220.272 0.788 30 50 BCEA O=C(O)[C@@H]1C=CC[C@@H]2[C@@H](O)C=CC(=O)[C@H]21 16991418 IZTKKSDDRFMLJJ-BDNRQGISSA-N 208.213 0.379 30 50 BCEA C=CCNC(=O)c1ccc(-n2cnnn2)cc1 20427451 SICYJJCAMODYKY-UHFFFAOYSA-N 229.243 0.578 30 50 BCEA C=C[C@@H](C)[C@H](OCOCCOC)[C@H]1O[C@H]1CO 43763175 MDNXFYGLCTXUKL-RHYQMDGZSA-N 246.303 0.574 30 50 BCEA C=C/C(O)=N/CCN1CCCS1(=O)=O 328594437 JWAVAILIIVJRGU-UHFFFAOYSA-N 218.278 0.164 30 50 BCEA C#C[C@H]1COCCN1C(=O)c1ccncc1F 491632749 HZDNEDJLMJTJLP-VIFPVBQESA-N 234.230 0.695 30 50 BCEA CC#CC(=O)N1CCO[C@H]([C@@H]2CCCO2)C1 801166416 KVLJRXLVRCFCFE-QWRGUYRKSA-N 223.272 0.416 30 50 BCEA CC#CC(=O)N1CCN(C(=O)CC)CC1 1875363092 JFAKYIAKCHNXHJ-UHFFFAOYSA-N 208.261 0.091 30 50 BCEA CC#CC(=O)NC[C@@H](C)Cn1ccc(C)n1 1875378406 CJILIXBDTNGCJP-SNVBAGLBSA-N 219.288 0.967 30 50 BCEA O=C(O)C#CCN1C(=O)c2ccccc2C1=O 251745 OQFSREKFZRCBNH-UHFFFAOYSA-N 229.191 0.371 30 50 BCEA NC(=S)N/N=C/c1cc2ccccc2[nH]c1=O 4229199 QNCBURIENVPQJE-AWNIVKPZSA-N 246.295 0.695 30 50 BCEA O=c1[nH]nc(O)n1/N=C/C=C\c1ccccc1 4977460 LBXIVXGRTISQAB-OTIJGBKASA-N 230.227 0.824 30 50 BCEA CCOC(=O)[C@](C#N)(NC(C)=O)[C@H](C)CC=O 71773996 FPPGHGPYRIZEMB-LDYMZIIASA-N 240.259 0.173 30 50 BCEA C#CCN(C)C(=O)[C@H](C)OC[C@H]1CCCO1 191096182 RVXCUJNAMUFQOU-WDEREUQCSA-N 225.288 0.662 30 50 BCEA CC(C)c1nc(NCC#N)nc(N(C)C)n1 225618942 RYGSJRBNEFYKOH-UHFFFAOYSA-N 220.280 0.996 30 50 BCEA C=CCN1C(=N)S[C@@H]2CS(=O)(=O)C[C@H]21 5024289 PVAPKHKBCGBKDM-RNFRBKRXSA-N 232.330 0.322 30 50 BCEA CCN(CC)C(=O)C(=N/O)/C(C)=N\O 5452749 CAVAUTRSGBHTQX-PCCLLEMOSA-N 201.226 0.535 30 50 BCEA N/C(CS(=O)(=O)c1ccc(F)cc1)=N/O 15924233 STPCRDRACVTHTE-UHFFFAOYSA-N 232.236 0.346 30 50 BCEA C#CCN(C)S(=O)(=O)[C@H]1CCO[C@H]1C 170619213 ILPNWNOHIUUZAM-IUCAKERBSA-N 217.290 0.059 30 50 BCEA CC#CC(=O)N1C[C@@H](C(=O)OC)CC(F)(F)C1 1875370236 HEHGGEKHJRPDJF-QMMMGPOBSA-N 245.225 0.667 30 50 BCEA N/C(=N\O)[C@H]1CC(=O)N(CCc2ccccc2)C1 221631015 AMQCPLCGYKSQSQ-NSHDSACASA-N 247.298 0.824 30 50 BCEA C=CCN(CC=C)C(=O)Cn1c(C)noc1=O 1875391390 YRQPXSUNUYIOQT-UHFFFAOYSA-N 237.259 0.345 30 50 BCEA C=C(C)C(=O)OCC(O)COC(=O)C(=C)C 1995137 OQHMGFSAURFQAF-UHFFFAOYSA-N 228.244 0.586 30 50 BCEA in-vitro C#CCn1c(CNC=O)nc2ccccc21 4810524 CWZWGDVPDOPGDV-UHFFFAOYSA-N 213.240 0.916 30 50 BCEA C=CC[C@]1(C(=O)O)CCCN(CCO)C1 91365132 VGUGNILGNQDFAV-NSHDSACASA-N 213.277 0.722 30 50 BCEA CC#CC(=O)NCc1ncccc1N(C)C 292011313 YRUZPRSBTKETIK-UHFFFAOYSA-N 217.272 0.787 30 50 BCEA N#Cc1cn(C2CCCCC2)c(=O)[nH]c1=O 169605 JLSXEXIHECOGFB-UHFFFAOYSA-N 219.244 0.913 30 50 BCEA O=C1C(=O)N(O)[C@H]2CCCCC[C@@H]2N1O 16671252 BACKLXJBKJODFM-BQBZGAKWSA-N 214.221 0.137 30 50 BCEA CC1(C)OB(c2cncc(N)c2O)OC1(C)C 170008236 UFQUZJZWRZESHZ-UHFFFAOYSA-N 236.080 0.669 30 50 BCEA COCC[C@H]1COCCN1C(=O)CCCC#N 330912257 HTNFENMBQSKXDR-NSHDSACASA-N 240.303 0.944 30 50 BCEA C#CCN[C@]1(C(=O)OC)C[C@@H](OCC)C1(C)C 189867662 IABDKCZEJLULOZ-MFKMUULPSA-N 239.315 0.956 30 50 BCEA C[C@@H](C#N)N1CCC(CNS(C)(=O)=O)CC1 242106274 WIHXALQSJGOJAA-VIFPVBQESA-N 245.348 0.160 30 50 BCEA N#Cc1ccc(NC(=O)[C@H]2CCOC2)cn1 690441676 ZJKBRNBAUMKNKD-QMMMGPOBSA-N 217.228 0.928 30 50 BCEA CC1(C)OB(c2cnc(N)nc2)OC1(C)C 169743759 BPQVMIDUTRJYSC-UHFFFAOYSA-N 221.069 0.358 30 50 BCEA in-vitro C=CCNC(=O)C(=O)NCc1ccccc1 2494678 RGZVOCBPQUWYKX-UHFFFAOYSA-N 218.256 0.605 30 50 BCEA O/C(=N/C1CCOCC1)N1CCCOCC1 328905391 ATPMZSCLJFMHSJ-UHFFFAOYSA-N 228.292 0.802 30 50 BCEA N#Cc1ccc(NC(=O)CCn2cnnn2)cc1 4745416 JPXORKKJCQQDCQ-UHFFFAOYSA-N 242.242 0.574 30 50 BCEA C#C[C@H](NC(=O)NCCc1cnccn1)C(C)C 225594050 WRCICSUDZDKXLV-LBPRGKRZSA-N 246.314 0.976 30 50 BCEA O=c1ccnc(N/N=C/c2ccccc2O)[nH]1 4955825 UENOINWBSMDXKU-NTUHNPAUSA-N 230.227 0.922 30 50 BCEA CC(=O)/C=C(\N)Nc1nc(C)cc(C)n1 100429282 PXISSAFTUHECKQ-WEVVVXLNSA-N 206.249 0.894 30 50 BCEA Cn1cnc(C(=O)Nc2cnn(CC#N)c2)c1 758895674 JVYVNGOJKGNWAE-UHFFFAOYSA-N 230.231 0.392 30 50 BCEA CC#CC(=O)NCc1coc(CN(C)C)n1 1350750667 PGCWLHPKPUQVFE-UHFFFAOYSA-N 221.260 0.376 30 50 BCEA C=CCN1C(=O)CS/C1=N\NC(=S)NC 1484899 DDYJDIHOSRTMSE-FLIBITNWSA-N 244.345 0.113 30 50 BCEA in-vitro C=CCON1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 100719342 ABLBQJIQVCPNKL-BGZDPUMWSA-N 221.212 0.042 30 50 BCEA CCOC(=O)C1=C(c2ccccc2)NC(=O)C1=O 101370360 PVXJSORGKYKVAK-UHFFFAOYSA-N 245.234 0.660 30 50 BCEA N#Cc1c[nH]cnc1=NC[C@H](CC(=O)O)C1CC1 690518783 DEVSLDUZTZBQKR-VIFPVBQESA-N 246.270 0.683 30 50 BCEA Oc1ccccc1/C=N/Nc1nnn[nH]1 3898310 GAJKAMWBPBMNJM-WEVVVXLNSA-N 204.193 0.351 30 50 BCEA N#Cc1nccnc1N1CCC[C@H](CC(N)=O)C1 610469429 OLSMRGMHJFJHNU-SECBINFHSA-N 245.286 0.440 30 50 BCEA COC(=O)N1CCC[C@@H](C#CC(=O)O)C1 928995563 BBBFEJAIWGNHGS-QMMMGPOBSA-N 211.217 0.553 30 50 BCEA C=C[C@H](C)NC(=S)NN1CCOCC1 389275 DXUHWIPNRRHGLQ-QMMMGPOBSA-N 215.322 0.272 30 50 BCEA C=CCS(=O)(=O)NC(=O)C1CCCC1 132780929 APZBAJRZAMZOMK-UHFFFAOYSA-N 217.290 0.809 30 50 BCEA CC1CCN(CCn2cnc(C#N)n2)CC1 154224247 FAUSZMCEGUWGDY-UHFFFAOYSA-N 219.292 0.882 30 50 BCEA C#CCN(C)C(=O)c1ccc2c(c1)nnn2C 191141479 WOGBHSBAEAUOPM-UHFFFAOYSA-N 228.255 0.674 30 50 BCEA C[C@@H](C[S@@](C)=O)N(C)c1cncc(C#N)n1 401319353 IBTMUJDUKRSLAK-ZKANADHPSA-N 238.316 0.551 30 50 BCEA C=CCNC(=O)[C@H]1CC=CC[C@H]1C(=O)O 1604365 WOVNLQWKGISOPF-DTWKUNHWSA-N 209.245 0.956 30 50 BCEA C=CCNC(=O)C(=O)NC1CCCCC1 2494766 XOHXKNWLTZDAQS-UHFFFAOYSA-N 210.277 0.738 30 50 BCEA CC/N=C(\NCC)S[C@H]1CC(=O)N(C)C1=O 22780843 WYVLFFWCDPLASD-ZETCQYMHSA-N 243.332 0.462 30 50 BCEA C=CCN(CC=C)C(=O)CN1CCC[C@H]1CO 50114628 OGANYEMJUFLWLY-LBPRGKRZSA-N 238.331 0.644 30 50 BCEA CC#CC(=O)N[C@@H]1CC(=O)N([C@H]2C[C@H]2C)C1 801163110 NCXIZFJEXAGYHB-BBBLOLIVSA-N 220.272 0.135 30 50 BCEA C=CCc1c(C)nc(N)nc1N1CCN[C@H](C)C1 95377226 IZYSHSYIDZWYEK-SECBINFHSA-N 247.346 0.894 30 50 BCEA CC(=O)N(C[C@@H]1CCCN1CC#N)C1CC1 328643527 RINXHNFEAUMERE-LBPRGKRZSA-N 221.304 0.985 30 50 BCEA CN1C(=O)[C@@]2(C#N)C(C)(C)[C@@]2(C#N)C1=O 1627181 QXACOEJDBFKIEL-AOOOYVTPSA-N 203.201 0.045 30 50 BCEA N#CCCCC[C@H](N)C(=O)N=c1cc[nH]cc1O 594469370 VSRZJBHVCOIEBT-VIFPVBQESA-N 248.286 0.559 30 50 BCEA N/C(=N\OC(=O)N1CCOCC1)c1ccccc1 6528980 WSRKXIGHYVUSNH-UHFFFAOYSA-N 249.270 0.776 30 50 BCEA C=CCOCC(=O)N1C[C@@H](C)C[C@@H](C(=O)O)C1 263316987 IWTGMSYBJNPGFS-VHSXEESVSA-N 241.287 0.758 30 50 BCEA C=CCOC(=O)NCCCC[C@H](N)C(=O)O 1677645 JMZPOGGPUVRZMI-QMMMGPOBSA-N 230.264 0.481 30 50 BCEA biogenic,in-vitro C=CCNC(=O)CN(C)CC1(C)COC1 625788786 WQKFDSMRHQDIQA-UHFFFAOYSA-N 212.293 0.257 30 50 BCEA CN(C)C/C=C/C(=O)N[C@@H](C#N)[C@@H]1CCOC1 1875309025 NGMMPDBWONBUPM-YHROSDCASA-N 237.303 0.149 30 50 BCEA N/C(=N\OC(=O)c1ccncc1)c1cccnc1 5013042 PRTPWPUUZOZGIT-UHFFFAOYSA-N 242.238 0.954 30 50 BCEA CC(=O)NC1=C(N)C(=O)c2ccccc2C1=O 100106969 IZJNNHJVNPVRHJ-UHFFFAOYSA-N 230.223 0.372 30 50 BCEA CS(=O)(=O)N[C@H]1CC[C@H](C=O)CC1 953106368 BDBDRUVLKWOEDN-ZKCHVHJHSA-N 205.279 0.293 30 50 BCEA C=CCNC(=O)CN1C(=O)c2ccccc2C1=O 1808073 YFQAAIRXDMUCAW-UHFFFAOYSA-N 244.250 0.585 30 50 BCEA C=CCN1C(=N)S[C@H]2CS(=O)(=O)C[C@H]21 4343710 PVAPKHKBCGBKDM-RQJHMYQMSA-N 232.330 0.322 30 50 BCEA CCC/C(N)=N/CCC[C@H](N)C(=O)OCl 27647290 HICULVOPJMRQHX-ZETCQYMHSA-N 235.715 0.948 30 50 BCEA in-vitro C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O 3995575 VLSMHEGGTFMBBZ-OOZYFLPDSA-N 213.233 0.326 30 50 BCEA biogenic,in-man CNC(=O)O/N=C(\C)[C@H](C)[S@@](C)=O 25721176 RCTCYOQIGNPQJH-VQTFDSALSA-N 206.267 0.485 30 50 BCEA in-vitro C#CCN(C)S(=O)(=O)CC1CCOCC1 192947983 QKYLOWVDVYNRLR-UHFFFAOYSA-N 231.317 0.308 30 50 BCEA COC[C@](C)(C#N)NC(=O)c1ccco1 268657342 SXUKLZHGEJDRQL-JTQLQIEISA-N 208.217 0.938 30 50 BCEA CC1=CC(=O)CC(C)(C)[C@]12O[C@@H]2[C@H](O)[C@@H](C)O 299817616 LDFIUMMLDMSDPH-VUXODMRMSA-N 240.299 0.811 30 50 BCEA biogenic OCC[C@]1(/N=C(/O)c2cnccn2)CCOC1 331334681 JKKSIGGVAHYYSO-NSHDSACASA-N 237.259 0.323 30 50 BCEA N#CCNC(=O)c1ccccc1[N+](=O)[O-] 2874906 XBKGIGDKFSKMGH-UHFFFAOYSA-N 205.173 0.848 30 50 BCEA O=C(O)CCCNC=C1C(=O)CCCC1=O 100249816 FXOVCAFZNWZFPW-UHFFFAOYSA-N 225.244 0.647 30 50 BCEA N#CCC(=O)N1CCC[C@@H](N2CCCCC2=O)C1 369972604 GPVHQOWYQKDRGF-LLVKDONJSA-N 249.314 0.904 30 50 BCEA CC#CC(=O)N[C@@H](C)[C@H](C)n1cncn1 1875363161 WJGCLSCRFBIWCW-IUCAKERBSA-N 206.249 0.367 30 50 BCEA O=C(O)c1ccccc1/C=N/n1cnnc1 480103 CVZCGCSYDJLCKQ-WLRTZDKTSA-N 216.200 0.859 30 50 BCEA CO/N=C/Cc1c([N+](=O)[O-])c(C)nn1C 4001954 FXKQWKRCBYAHAC-WEVVVXLNSA-N 212.209 0.811 30 50 BCEA C=CC(=O)OCCCCOC[C@@H]1CO1 113442297 USWANRSZMQLWTG-SECBINFHSA-N 200.234 0.911 30 50 BCEA CC1(C)OB(c2ccnc(CO)c2)OC1(C)C 169747647 QEOGMZZLSXEKIW-UHFFFAOYSA-N 235.092 0.873 30 50 BCEA in-vitro CCn1cc(/C(O)=N/[C@@H]2[C@H]3COC[C@H]32)cn1 330067988 UZPHKJQCPCTSIE-MYJAWHEDSA-N 221.260 0.852 30 50 BCEA C#CCOCCN(C)Cc1cnc2ccnn2c1 1615050818 FPQPMQZDRASIAB-UHFFFAOYSA-N 244.298 0.811 30 50 BCEA Cn1cnc2c1CCC[C@@H]2C(=O)N=C1CCON1 2325807080 YUWSEPJTXHLAOO-QMMMGPOBSA-N 248.286 0.690 30 50 BCEA N#CC1(CC(=O)N2CC(n3ccnc3)C2)CC1 590253524 DWSNJLFUGDIKCQ-UHFFFAOYSA-N 230.271 0.960 30 50 BCEA CCNc1nc(NCC)nc(OCC#N)n1 2250422 IDOJYYZOTPLEDZ-UHFFFAOYSA-N 222.252 0.638 30 50 BCEA COc1cc(/C=N/Nc2nnn[nH]2)ccc1O 3898314 IDKSJLYWWUTXDS-BJMVGYQFSA-N 234.219 0.360 30 50 BCEA CNC(=O)O/N=C/C(C)(C)[S@@](C)=O 5167693 BXPMAGSOWXBZHS-NEXMIYJRSA-N 206.267 0.485 30 50 BCEA in-vitro CC#CCN(C)c1cc(C)nc2ncnn12 293912273 DDAHRJXKLYUGMF-UHFFFAOYSA-N 215.260 0.892 30 50 BCEA CN1CC[C@@H](C(=O)N[C@@H](C#N)C2CC2)CC1=O 408060501 FJXNGVTZFQPPQQ-ZJUUUORDSA-N 235.287 0.273 30 50 BCEA Cc1c(F)ccc2c1[nH]c(=O)c(C#N)[n+]2[O-] 142172757 BCWOZRNKAVDJTH-UHFFFAOYSA-N 219.175 0.481 30 50 BCEA N#CCNC(=O)c1c[nH]c2ncccc12 336263596 ZSMDEEQRZIFEJH-UHFFFAOYSA-N 200.201 0.816 30 50 BCEA CCOC(=O)[C@H](C#N)CCCOC[C@H]1CO1 2894590 NSGBBYDDRSRPOC-UWVGGRQHSA-N 227.260 0.885 30 50 BCEA CC1(C)CC(=O)C(=CNCCO)C(=O)C1 100319865 BAJMYLVTGGDIKO-UHFFFAOYSA-N 211.261 0.410 30 50 BCEA C=CCOC[C@H]1Cn2nc([N+](=O)[O-])nc2O1 2870929 XCIGYDSRMPHJCR-ZCFIWIBFSA-N 226.192 0.150 30 50 BCEA CN(C)/C=N/S(=O)(=O)c1ccccc1 4323285 WDGYPUOJGIEZMO-CSKARUKUSA-N 212.274 0.965 30 50 BCEA COc1cc(/C=C2/C(=O)CNC2=O)ccc1O 13113865 WUKYSHSRTGYFLQ-YWEYNIOJSA-N 233.223 0.483 30 50 BCEA biogenic CC#Cc1ccc(C#CC#C[C@@H](O)CO)s1 14680544 WFTNGUFZSYFSLQ-LLVKDONJSA-N 230.288 0.828 30 50 BCEA biogenic COC(=O)C(C(=O)OC)c1ccc(C#N)cc1N 95494750 UGHSCSGNXGMGDK-UHFFFAOYSA-N 248.238 0.570 30 50 BCEA N#CCCN1CCN([C@@H](C(=O)O)C2CC2)CC1 602020525 LHESJTSMRARDGM-LLVKDONJSA-N 237.303 0.381 30 50 BCEA COc1ccc(OC/C=N/NC(N)=S)cc1 5670592 DQQAZNBREIZBNP-WUXMJOGZSA-N 239.300 0.893 30 50 BCEA C[C@](C#N)(NC(=O)Cn1cc(C#N)cn1)C1CC1 282918141 GDMHATITMCHOHP-GFCCVEGCSA-N 243.270 0.563 30 50 BCEA Cc1onc(CC(=O)N(C)C[C@@H](C)O)c1C#N 331189995 UZLPTIACRCFYHK-SSDOTTSWSA-N 237.259 0.236 30 50 BCEA N#Cc1cncc(N2CCc3nccnc3C2)n1 596537695 LARNYOJOGCLKAZ-UHFFFAOYSA-N 238.254 0.701 30 50 BCEA CC#CC(=O)N[C@@H]1CCO[C@H](c2cnn(C)c2)C1 1346478285 ROAZWXRSPVYXOB-NEPJUHHUSA-N 247.298 0.780 30 50 BCEA C=CCn1nnc(NC(=O)c2ccco2)n1 10010769 OCPGYTUDPUWVHG-UHFFFAOYSA-N 219.204 0.704 30 50 BCEA C[C@H](N/C=C1\C(=O)CNC1=O)c1ccccc1 100436505 JVVNYTFDUJVADS-FKVCUQLRSA-N 230.267 0.920 30 50 BCEA CC#CC(=O)N1CCO[C@H](C(F)(F)F)C1 801160132 UPDMOMSVCMHBDS-ZETCQYMHSA-N 221.178 0.799 30 50 BCEA C=C[C@@H](C)[C@@]1(OCOCCOC)O[C@@H]1CO 43763518 YUPFEOQHLSYUSR-GMTAPVOTSA-N 232.276 0.533 30 50 BCEA C[C@@H]1CN(c2ccc(C#N)nc2)C[C@H](CO)O1 299949332 DFGGOGPMNXNECU-BXKDBHETSA-N 233.271 0.539 30 50 BCEA CC/N=C(/S)NCCN1CCOCC1 18251106 VJAYYQKGPUIIPR-UHFFFAOYSA-N 217.338 0.214 30 50 BCEA C/C(=N\O)C(=O)C(CN(C)C)CN(C)C 4755848 XETWXCXATPQHIE-DHZHZOJOSA-N 215.297 0.145 30 50 BCEA C#CCN(C)c1cc(C)nc2ncnn12 276861188 YZMXNOGTDWYGIE-UHFFFAOYSA-N 201.233 0.502 30 50 BCEA O=C(CCN1C(=O)c2ccccc2C1=O)NO 1430255 YOSPQYIDDBFGBD-UHFFFAOYSA-N 234.211 0.178 30 50 BCEA O=C(O)CN1CCC[C@@H](CS)C1=O 5134600 YQRNEFFCJKUMIN-LURJTMIESA-N 203.263 0.239 30 50 BCEA C=C(C)CN(C)C(=O)[C@@H]1C[C@H](N)CN1C 67842882 AUVTVBBNMLNRJS-UWVGGRQHSA-N 211.309 0.052 30 50 BCEA CC#CC(=O)N(CCC#N)CCN1CCOCC1 277732281 QFFQSFYOKUBRQP-UHFFFAOYSA-N 249.314 0.084 30 50 BCEA CC#CC(=O)N(C)C1CCC(NC(C)=O)CC1 801190233 HVMXACARGHWPBG-UHFFFAOYSA-N 236.315 0.915 30 50 BCEA C#CCn1cccc1C(=O)N[C@H](C(=O)O)C(C)C 2325812522 FOJPOMZYZPWNHV-NSHDSACASA-N 248.282 0.960 30 50 BCEA Cc1nc(N=C(N)N)sc1C(=O)O 34751973 OJOGDTMEXJQOQA-UHFFFAOYSA-N 200.223 0.055 30 50 BCEA CN/C=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100741579 ZAQQQXVFSFKFHV-ATJFRQLMSA-N 239.271 0.447 30 50 BCEA biogenic N#Cc1nccc(N2CCN3C[C@@H](F)C[C@H]3C2)n1 1613023310 VQNWVGNQDFCRPY-UWVGGRQHSA-N 247.277 0.581 30 50 BCEA N#Cc1ccc(CNC(=O)c2cnc[nH]2)o1 1875317452 XUARSLJFBPVJPD-UHFFFAOYSA-N 216.200 0.804 30 50 BCEA C=CC(=O)N1CCC[C@H](C#CC(=O)O)C1 1875369849 LZVKRJQHFHVQCD-SECBINFHSA-N 207.229 0.499 30 50 BCEA C#CC1CN(C(=O)[C@H]2CCCN(C(=O)C=C)C2)C1 1875371875 ONBBIEUALGEACO-LBPRGKRZSA-N 246.310 0.503 30 50 BCEA CS(=O)(=O)c1snc(O)c1C#N 32937982 UDVHLHGFFRDDRE-UHFFFAOYSA-N 204.232 0.124 30 50 BCEA in-vitro CCOC(=O)c1ccc(/C=N\O)[n+]([O-])c1 100325771 RQFUANJXFYPPET-YHYXMXQVSA-N 210.189 0.305 30 50 BCEA CC(=O)/C=C/c1ccc(S(N)(=O)=O)cc1 616591561 NMNBDOXKQJKZRM-NSCUHMNNSA-N 225.269 0.936 30 50 BCEA CCOC(=O)CC(=N)[C@@H](C#N)C(=O)OCC 1701716 XBOMYZCTRIMBMW-SSDOTTSWSA-N 226.232 0.662 30 50 BCEA C=CCOc1nc(N(C)C)nc(N(C)C)n1 2183208 GEZRRYMFUJKQJB-UHFFFAOYSA-N 223.280 0.568 30 50 BCEA CCn1ncc(N)c1B1OC(C)(C)C(C)(C)O1 169990113 GHKSDJGAHHBDOS-UHFFFAOYSA-N 237.112 0.784 30 50 BCEA CC#CC(=O)N1CCO[C@@H](C(F)(F)F)C1 801160131 UPDMOMSVCMHBDS-SSDOTTSWSA-N 221.178 0.799 30 50 BCEA C#C[C@H](NC(=O)NCCc1ccnn1C)C(C)C 252482170 CZXUWTOLSVTBTD-LBPRGKRZSA-N 248.330 0.920 30 50 BCEA Cn1cncc1/C(O)=N/C1(c2nc[nH]n2)CCC1 329694285 XAHVHNAOJHHQBL-UHFFFAOYSA-N 246.274 0.922 30 50 BCEA C[C@@H]1C[C@H](O)CN1c1ccnc(C#N)c1 384828385 UWRWFMWMNZRYIP-KCJUWKMLSA-N 203.245 0.913 30 50 BCEA COC(=O)C1(C=O)CN(C(=O)OC(C)(C)C)C1 707906009 NPKGIVAJUIUSND-UHFFFAOYSA-N 243.259 0.595 30 50 BCEA O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nnn[nH]2)c1 3898312 QWHAGNDMBYFSSR-RUDMXATFSA-N 249.190 0.260 30 50 BCEA N=C(N)N/C(N)=N\c1ccc(Cl)cc1 13467525 HTYFFCPFVMJTKM-UHFFFAOYSA-N 211.656 0.769 30 50 BCEA in-vitro N#Cc1ccc(N2CCC[C@H](C(N)=O)C2)cn1 149328598 KZCMFTOJWKZRKZ-VIFPVBQESA-N 230.271 0.655 30 50 BCEA O=[S@@+]1(O)CC[C@@H](NC(=S)S)C1 334159519 ORCMUXSLFVVHNI-SCSAIBSYSA-P 212.341 0.536 30 50 BCEA Cc1cc(C#N)c(NC[C@H](O)CN(C)C)nc1C 584895733 FYFUSOLBFTWGLD-LBPRGKRZSA-N 248.330 0.905 30 50 BCEA CN(C)c1oc(CCC(=O)O)nc1C#N 2050024781 NMNOAOHPJIPXRJ-UHFFFAOYSA-N 209.205 0.629 30 50 BCEA N#Cc1cn(Cc2ccccc2)c(=O)nc1O 166402 CWPWTXZTZCRWLW-UHFFFAOYSA-N 227.223 0.869 30 50 BCEA C#C[C@@](C)(CC)OC[C@H](O)CN1CCOCC1 12421384 BHSVFIYPSNGSDF-OLZOCXBDSA-N 241.331 0.498 30 50 BCEA C=C1CS(=O)(=O)C[C@@H]1NC(=S)NC(C)C 22341534 MNQILUVDTFEBKP-QMMMGPOBSA-N 248.373 0.212 30 50 BCEA Cc1ccc(C#N)c(N(C)CC(C)(CO)CO)n1 180443003 HMPWVUKXCFSBCC-UHFFFAOYSA-N 249.314 0.689 30 50 BCEA COC1(OC)[C@H](C#N)[C@@H](C#N)C1(OC)OC 333298 UEOXSCPTBWUUCO-HTQZYQBOSA-N 226.232 0.258 30 50 BCEA N=C1NNC(=N)C1=NNc1ccc(F)cc1 4477391 HEXGYJPHYGRRER-UHFFFAOYSA-N 220.211 0.656 30 50 BCEA C/N=C(\NCc1noc(C)n1)NCc1ccco1 225420427 VELQDVPHKRLCHP-UHFFFAOYSA-N 249.274 0.836 30 50 BCEA C=CCN1CCC[C@H]1C(=O)NCCc1cc[nH]n1 534653090 SCZGAPXAZXHKNC-LBPRGKRZSA-N 248.330 0.719 30 50 BCEA O=C1CNC(=O)/C1=C\Nc1ccccc1 107178811 NMRAVKDAIOQHDU-TWGQIWQCSA-N 202.213 0.681 30 50 BCEA C=CC[C@@H](NC(=O)CNC1CCCC1)C(=O)O 161494401 KTLXQYGVERQUFL-SNVBAGLBSA-N 240.303 0.664 30 50 BCEA CC(C)(C)[C@@H]1OC(=O)[C@@]2(C=O)CCC(=O)N12 226078922 PBHXYYXEZQXDLB-KWQFWETISA-N 225.244 0.476 30 50 BCEA CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(CC#N)C1 284649749 PGWVVRQHJUDRLT-ZJUUUORDSA-N 247.302 0.967 30 50 BCEA C#CCN(C)C(=O)CCN1CCCCCC1=O 820363187 NSEULFUKUKURRR-UHFFFAOYSA-N 236.315 0.871 30 50 BCEA COc1ccc(/C=N/Nc2nnn[nH]2)c(OC)c1 4065887 YRFMUIDXSBROJZ-IZZDOVSWSA-N 248.246 0.663 30 50 BCEA N#Cc1ccc(N2CCN3CCOC[C@@H]3C2)cn1 364882194 KTRRHYVCHNUOCT-ZDUSSCGKSA-N 244.298 0.474 30 50 BCEA O=C(NCc1nc(-c2ccccc2)no1)[C@H]1CO1 1875372779 MKVLUEQURGOZKO-SECBINFHSA-N 245.238 0.752 30 50 BCEA C=CCOC(=O)N1CCN2CCN(C)C[C@@H]2C1 106244689 MIUCDHPISTZPRX-LLVKDONJSA-N 239.319 0.241 30 50 BCEA Cc1nsc(N2CCNCC2)c1C#N 225809391 BVFBJODHCIYRQL-UHFFFAOYSA-N 208.290 0.733 30 50 BCEA in-vitro C=CC[C@H]1NC(=O)[C@H](CCOC(C)C)NC1=O 1875319606 JZPQIVPWVWKLBV-ZJUUUORDSA-N 240.303 0.361 30 50 BCEA C=CCn1cc(F)c(=O)n(CC(C)C)c1=O 448562 PGADQKYSXNYBGG-UHFFFAOYSA-N 226.251 0.991 30 50 BCEA C#CCn1nc(CC2CCNCC2)n(CC)c1=O 199399184 KLTHQBQMWXJRCZ-UHFFFAOYSA-N 248.330 0.240 30 50 BCEA CC#CC(=O)N[C@H]1CCCC[C@H]1C(N)=O 277347606 DZZRNKSKIFHEGH-BDAKNGLRSA-N 208.261 0.170 30 50 BCEA CC1(C)OB(c2cnc(N)cc2C#N)OC1(C)C 169747769 ILFHCZIKOMNCGU-UHFFFAOYSA-N 245.091 0.835 30 50 BCEA O/C(=N/[C@@H]1CCc2nc[nH]c2C1)c1cnc[nH]1 329134038 BOSCZEOKRCAUSX-SSDOTTSWSA-N 231.259 0.995 30 50 BCEA CC#CC(=O)N[C@@H]1C[C@@H](C)n2ncnc21 1330906292 XJOXTOQOKVWNHF-HTQZYQBOSA-N 204.233 0.423 30 50 BCEA N#Cc1nc(=N[C@H](CO)C(F)(F)F)cc[nH]1 1615553274 IDLPVXMEPVKDAD-RXMQYKEDSA-N 232.165 0.105 30 50 BCEA C[C@H](CCOC[C@@H]1CO1)OC[C@H]1CO1 254833667 JROOCDXTPKCUIO-BBBLOLIVSA-N 202.250 0.596 30 50 BCEA CC#CC(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@H]2C)C1 801163113 NCXIZFJEXAGYHB-OPRDCNLKSA-N 220.272 0.135 30 50 BCEA Cc1nc(N=C(N)N)nc2ccccc12 4331635 ONQKSKDLYYDFLL-UHFFFAOYSA-N 201.233 0.843 30 50 BCEA biogenic,in-vitro CCOc1ccc(Cn2cnc(C#N)n2)nc1 225460543 WDXCHBZLSKFXDB-UHFFFAOYSA-N 229.243 0.992 30 50 BCEA C[C@@](C#N)(NC(=O)Cn1cc(C#N)cn1)C1CC1 282918142 GDMHATITMCHOHP-LBPRGKRZSA-N 243.270 0.563 30 50 BCEA C=CCN1CCN(C(=O)[C@@H]2CCCO2)CC1 20160880 OAUWUTBINZOWFU-NSHDSACASA-N 224.304 0.496 30 50 BCEA CC#CC(=O)NC[C@@H](O)Cc1cccc(F)c1 296246974 WPZYXFKYQJVEDA-LBPRGKRZSA-N 235.258 0.869 30 50 BCEA CO/C=N/c1ccc(S(N)(=O)=O)cc1 2532472 SOKWXTXZGCVNKJ-UXBLZVDNSA-N 214.246 0.640 30 50 BCEA CC[C@]1(C)[C@@]2(C#N)C(N)=NC(OC)(OC)[C@@]21C#N 100288228 WCKQQLMOCYKKAO-GMTAPVOTSA-N 248.286 0.754 30 50 BCEA C#Cc1nn(C(C)C)c2ncnc(N)c12 144700226 KCVIFNCDYPHVCQ-UHFFFAOYSA-N 201.233 0.971 30 50 BCEA CC#CC(=O)N[C@H]1CCCN(C(=O)C2CCC2)C1 1875382784 RHIZFAUPHXYSKW-LBPRGKRZSA-N 248.326 0.917 30 50 BCEA O=C(O)COc1ccc(/C=N/n2cnnc2)cc1 367977 NVKXDMZSMOQWGE-LHHJGKSTSA-N 246.226 0.624 30 50 BCEA C=CCNC(=O)[C@@H]1CCC(=O)N(C2CC2)C1 11764477 NOBMAMJGIRVNLW-SECBINFHSA-N 222.288 0.690 30 50 BCEA COc1cccc2c(C)nc(N=C(N)N)nc12 19641170 UCVBIIAYDZYJNW-UHFFFAOYSA-N 231.259 0.852 30 50 BCEA N#Cc1[nH]ncc1I 72339152 NKOSKWRTXXRPCZ-UHFFFAOYSA-N 218.985 0.886 30 50 BCEA CO[C@@H]1CCOC[C@H]1NC(=O)c1cc(C#N)c[nH]1 426485538 HLRYEIVTLHEDFQ-GHMZBOCLSA-N 249.270 0.420 30 50 BCEA CC#CC(=O)NC[C@H](O)Cc1cccc(F)c1 296246970 WPZYXFKYQJVEDA-GFCCVEGCSA-N 235.258 0.869 30 50 BCEA CC#CC(=O)NC1(c2cncn2C)CC1 1875377414 ZQFJPYNMCGYZJQ-UHFFFAOYSA-N 203.245 0.549 30 50 BCEA N#Cc1cnc(SCC(=O)NC2CC2)nc1N 15019378 YBWJNJDMXGKKCD-UHFFFAOYSA-N 249.299 0.301 30 50 BCEA CN(C)[C@H]1CCCN(c2nc(=N)c(C#N)c[nH]2)C1 670454121 NPVLMKHCCJMELO-JTQLQIEISA-N 246.318 0.291 30 50 BCEA CCNC(=NC[C@H]1CCCOC1)NCC 195522988 FMWBNQDWRMACQX-SNVBAGLBSA-N 213.325 0.988 30 50 BCEA N#CC(Br)(Br)C(N)=O 1638458 UUIVKBHZENILKB-UHFFFAOYSA-N 241.870 0.481 30 50 BCEA endogenous,in-man C#CCSc1nc2ncc(C#N)cn2n1 3118863 KFDFCBBKCBRMSH-UHFFFAOYSA-N 215.241 0.721 30 50 BCEA C=CCNC(=O)c1nc(C(=O)O)cs1 57218592 XHFTZXACCMHJII-UHFFFAOYSA-N 212.230 0.757 30 50 BCEA in-vitro CC#CC(=O)n1nc(C2CC2)c(C#N)c1N 1875341318 OSYBFBBCTUWJRB-UHFFFAOYSA-N 214.228 0.878 30 50 BCEA COc1ccc(/N=C(\N)NC(N)=O)cc1 22203592 JUCMWUAKHXTPEQ-UHFFFAOYSA-N 208.221 0.310 30 50 BCEA CC1(C)OB(c2cc[nH]c(=O)c2)OC1(C)C 169748254 UQTTXNHBLCIRLA-UHFFFAOYSA-N 221.065 0.674 30 50 BCEA in-vitro C=C(C)CN(C)C(=O)c1cc(C)nc(NC)n1 330443242 FMWURJIAVHNUPA-UHFFFAOYSA-N 234.303 1.475 30 50 BCEA CN1CCN(/N=C/c2cccnc2)CC1 3771024 YJYHPJLEZLMAEQ-JLHYYAGUSA-N 204.277 0.663 30 50 BCEA C=CCCC(=O)N1CCOC[C@@H]1c1ncon1 330568377 LVJXSFLNJZTYSC-SECBINFHSA-N 237.259 0.936 30 50 BCEA CCOC(=O)[C@H]1[C@@H](C#N)N=N[C@H]1C(=O)OCC 168253743 JYCOZIMUPQZAJD-GJMOJQLCSA-N 239.231 0.455 30 50 BCEA N#Cc1cccnc1N1C[C@H](F)C[C@H]1C(N)=O 284665045 WQUCESCTPVFUCF-BDAKNGLRSA-N 234.234 0.355 30 50 BCEA O/C(=N/CCc1cnccn1)N1CCOCC1 329265843 FWOURMRHVUWTPK-UHFFFAOYSA-N 236.275 0.265 30 50 BCEA COCCOCCOCCOC[C@H]1CO1 39386612 CBTRJEXEEWVQHL-JTQLQIEISA-N 220.265 0.081 30 50 BCEA N#Cc1ccc([C@H]2COCC(=O)N2)cc1 238622214 MDDAVJJHQXALJN-SNVBAGLBSA-N 202.213 0.746 30 50 BCEA in-vitro Cc1nc(/C(O)=N/[C@@H](CO)C(=N)O)c(C)s1 330619123 YXLAQMDDEVELPS-LURJTMIESA-N 243.288 0.961 30 50 BCEA CC1(C#N)CCN(C(=O)CN2CCCC2=O)CC1 356983731 WEQOCBYXEZAEJB-UHFFFAOYSA-N 249.314 0.761 30 50 BCEA N#CCNC(=O)c1cccn2ccnc12 1775988378 GBVZZEAYUINXEB-UHFFFAOYSA-N 200.201 0.588 30 50 BCEA C#C[C@@](C)(CC)NC(=O)[C@@H]1CCCCC(=O)N1 408522643 LAABMZPRUDINLX-GWCFXTLKSA-N 236.315 0.963 30 50 BCEA CC(C)(C)NS(=O)(=O)C1([C@H]2CO2)CC1 950757227 IOGQDUQVZPMXEF-SSDOTTSWSA-N 219.306 0.636 30 50 BCEA C=C[C@@H]1OCC[C@H]1NC(=O)c1snnc1C 1336523207 ZTNATLJYIGGOOW-SFYZADRCSA-N 239.300 0.920 30 50 BCEA O=[N+]([O-])c1ccc(O)c(/C=N/CCO)c1 19912898 FYTPLSUETGLIRO-UXBLZVDNSA-N 210.189 0.712 30 50 BCEA C=CCNc1nc(Cl)nc(NCCO)n1 2473192 AOGBXIDSHSWUMJ-UHFFFAOYSA-N 229.671 0.527 30 50 BCEA CCc1nnc(CN(C)c2nccnc2C#N)o1 670452174 VHPMMFOJKSRFJG-UHFFFAOYSA-N 244.258 0.930 30 50 BCEA CC#CC(=O)N(CCC#N)C[C@H]1CCOC1 1875363152 VRGFYQFLJFRUOI-LLVKDONJSA-N 220.272 0.788 30 50 BCEA O=C(O)C[n+]1cn(-c2ccccc2)cn1 3136955 GMPNVDASDOSOOT-UHFFFAOYSA-O 204.209 0.244 30 50 BCEA CC12CN3CCN(C1)CC(C)(C3)C2=NO 20791851 JGFAUTBCHQBGQI-UHFFFAOYSA-N 209.293 0.474 30 50 BCEA C#C[C@@H](C[C@@H]1CCOC1)NC(=O)C#CC 1875370243 HMWYUOOTYWUZAH-QWRGUYRKSA-N 205.257 0.554 30 50 BCEA CN(C)/C(N)=N/[C@H]1COc2ccccc21 170595614 VPSWEELIPZRXRI-VIFPVBQESA-N 205.261 0.996 30 50 BCEA CNC(=NCCN1CCC[C@H](C)C1)NC 241132867 JMLXHCXDOSGLPU-JTQLQIEISA-N 212.341 0.513 30 50 BCEA CC(=O)ON1C(=O)C(=O)c2ccccc2C1=O 68582667 XSAXLRLTCDQLQZ-UHFFFAOYSA-N 233.179 0.330 30 50 BCEA C[C@H](CCOC[C@@H]1CO1)OC[C@@H]1CO1 4577044 JROOCDXTPKCUIO-OPRDCNLKSA-N 202.250 0.596 30 50 BCEA CCNc1nc(N)nc(ON=C(C)C)n1 16651273 ITBPFZAYAARMIR-UHFFFAOYSA-N 210.241 0.660 30 50 BCEA C[C@H](COC[C@@H]1CO1)O[C@H](C)COC[C@@H]1CO1 250977457 HRYJRCRQCUEFLB-DDHJBXDOSA-N 246.303 0.611 30 50 BCEA C=C1C[C@@H]1C(=O)N1CCOC[C@@H]1c1cc[nH]n1 2325810388 INOPVHBRNUJHLW-GXSJLCMTSA-N 233.271 0.886 30 50 BCEA COc1ccc(CN/C=C2/C(=O)CNC2=O)cc1 100692527 GBPNOOCTHUBIDU-XFFZJAGNSA-N 246.266 0.368 30 50 BCEA CO[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@@H]1O 584887420 KJWAMTGTAKXRIJ-STQMWFEESA-N 249.314 0.397 30 50 BCEA C=CCN1CCC[C@H]1C(=O)NCCc1ncc[nH]1 820478034 GLYJCWBATKILMJ-NSHDSACASA-N 248.330 0.719 30 50 BCEA CC#CC(=O)N1CC(F)(F)C[C@@H]1C(=O)OC 1334840944 XBJBXWAWCQGTRN-SSDOTTSWSA-N 231.198 0.419 30 50 BCEA N#Cc1cn(-c2ccccc2)c(=O)[nH]c1=O 166408 GRVPRICGTDBBHW-UHFFFAOYSA-N 213.196 0.397 30 50 BCEA COc1ccc([C@@H](C#N)C(N)=O)cc1OC 71773271 GNZKXGLVLCJYPN-MRVPVSSYSA-N 220.228 0.796 30 50 BCEA CC#CC(=O)N[C@H]1CCOC[C@@H]1OCC 801192222 IFTYLYPTYJZEIU-UWVGGRQHSA-N 211.261 0.320 30 50 BCEA CC#CC(=O)N[C@H]1CCn2cccc2C1 1875376873 LQCWYYMTNWXACY-JTQLQIEISA-N 202.257 0.942 30 50 BCEA CC#CC(=O)NC[C@H]1CC[C@H](c2cc[nH]n2)O1 1875379444 QKNFSDRRRWSUBJ-MWLCHTKSSA-N 233.271 0.769 30 50 BCEA C[C@H](CN)N(C)C(=O)c1ccc(C#N)cc1 225486160 OQDHGKIPWNZTHA-SECBINFHSA-N 217.272 0.977 30 50 BCEA N#Cc1ccc(NCCS(=O)(=O)O)cn1 757131928 AUQPVLMGKLUEFE-UHFFFAOYSA-N 227.245 0.253 30 50 BCEA C=CCN1CC(=O)N(CCn2ccnc2)C1=O 170613701 FOHKPNBQDDVXBM-UHFFFAOYSA-N 234.259 0.333 30 50 BCEA C=CCCC(=O)Nc1cnn(CC(=O)NC)c1 170668576 BXWILRHKGOMYTR-UHFFFAOYSA-N 236.275 0.534 30 50 BCEA COC[C@H]1CN(c2cnccc2C#N)CCO1 269983979 RQLCXIYCMIXHFS-LLVKDONJSA-N 233.271 0.805 30 50 BCEA N#Cc1cc([N+](=O)[O-])ccc1NCCO 4774468 AADOGXABUHCROC-UHFFFAOYSA-N 207.189 0.871 30 50 BCEA in-vitro CN/C(=N/CCn1ccnn1)NCc1ccco1 170593855 XSEQOIQUZDQUJD-UHFFFAOYSA-N 248.290 0.236 30 50 BCEA C=CCC[C@H](O)CN1CC(=O)N(C2CC2)C1 279095963 IVPHONHANSVGGJ-NSHDSACASA-N 224.304 0.578 30 50 BCEA C[C@@H]1NN(c2ccccc2)C(=O)/C1=N\O 4827770 BAJFULGTOWMTIM-ICXTVIGJSA-N 205.217 0.757 30 50 BCEA COc1cc(/C=N/O)c(OC)nc1OC 78494352 CNEKLFYQSNZQJD-BJMVGYQFSA-N 212.205 0.916 30 50 BCEA in-vitro CC1(C)OB(c2ccnnc2)OC1(C)C 169794694 GVGODOIZAKSPFC-UHFFFAOYSA-N 206.054 0.776 30 50 BCEA in-vitro CNC(=O)O/N=C(\C)[C@@H](C)[S@@](C)=O 25721172 RCTCYOQIGNPQJH-YDOKFIIWSA-N 206.267 0.485 30 50 BCEA in-vitro CCc1nccn1CCC(=O)N1CC(C#N)C1 1857689398 OXVAIVBXPZWDNA-UHFFFAOYSA-N 232.287 0.818 30 50 BCEA CSc1nc2nc(N)c(C#N)cn2n1 4511214 AJJPTYMEFBZTLL-UHFFFAOYSA-N 206.234 0.300 30 50 BCEA CCOP(=O)(OCC)C(=NOC)C(N)=O 254750852 GHPCFBJURPMIKS-UHFFFAOYSA-N 238.180 0.698 30 50 BCEA C=CCNC(=O)C(=O)NCCOc1ccccc1 2989199 KRCUEEOZTSUQJT-UHFFFAOYSA-N 248.282 0.484 30 50 BCEA Cn1cc(CNC(=O)N2CCC(C#N)CC2)cn1 144382184 MTSPZPLVMMSQLA-UHFFFAOYSA-N 247.302 0.865 30 50 BCEA C#C[C@H](C)NC(=O)N[C@H]1CC[C@H](C(=O)OC)C1 215659729 RZCDOMMWMWTUFJ-GUBZILKMSA-N 238.287 0.649 30 50 BCEA CC(C)(C)OC(=O)N[C@]1(C#N)CCNC1 238198790 WTYGYFUSINKZQW-JTQLQIEISA-N 211.265 0.767 30 50 BCEA N#Cc1ccc(N2CC[C@@](O)(C(N)=O)C2)c(F)c1 311011122 LWNPLTVIUCGDMM-LBPRGKRZSA-N 249.245 0.124 30 50 BCEA CC#CC(=O)NC[C@H]1CN(C2CC2)C(=O)O1 848363229 CIKNBOYCBPMTQS-VIFPVBQESA-N 222.244 0.109 30 50 BCEA CC1(C)[C@H]2CN(c3c(C#N)cnn3CCO)C[C@H]21 1615054870 BLQAYUHZAWAZLM-PHIMTYICSA-N 246.314 0.839 30 50 BCEA CN(C)C/C=C/C(=O)N[C@@H](C#N)[C@H]1CCOC1 1875309024 NGMMPDBWONBUPM-SEUFLZDSSA-N 237.303 0.149 30 50 BCEA CN1CCN(c2nc(N)c(C#N)cc2C#N)CC1 2561425 GSIDDXJEFGHYOX-UHFFFAOYSA-N 242.286 0.159 30 50 BCEA N#Cc1c(F)cccc1N[C@H]1CNC(=O)C1 226739064 VCWPGCMJMDYBKT-SSDOTTSWSA-N 219.219 0.998 30 50 BCEA Cc1n[nH]c(C)c1CN=c1cc(C#N)[nH][nH]1 1875326695 SBZYOILMZUGIHW-UHFFFAOYSA-N 216.248 0.655 30 50 BCEA C=CCNC(=O)c1cnc2sccn2c1=O 6761189 XJPRNGVPAMZXDR-UHFFFAOYSA-N 235.268 0.672 30 50 BCEA C[C@](O)(CNc1ccc(C#N)cc1F)C(=O)O 228654532 RGBJDKXSCYMZRJ-NSHDSACASA-N 238.218 0.945 30 50 BCEA N=C(N)N/N=C1\CCc2c(C(=N)N)cccc21 100023874 CYPGNVSXMAUSJY-CXUHLZMHSA-N 230.275 0.104 30 50 BCEA investigational N#Cc1c2n(c(=O)[nH]c1=O)CCCCC2 3252099 MIPPRFOEQWKOCW-UHFFFAOYSA-N 205.217 0.135 30 50 BCEA biogenic,in-vitro CC#CC(=O)N[C@@H]1CC(=O)N([C@H]2C[C@@H]2C)C1 801163108 NCXIZFJEXAGYHB-AEJSXWLSSA-N 220.272 0.135 30 50 BCEA CC#CC(=O)N[C@H]1CCC[C@H]1C(=O)NC 801179832 FPJDUYFTJCTDQT-BDAKNGLRSA-N 208.261 0.041 30 50 BCEA N#CCNC(=O)[C@H]1CCc2nc[nH]c2C1 1261675645 JIPQHWWMWRDUKG-ZETCQYMHSA-N 204.233 0.154 30 50 BCEA CC[C@H]1CN(CC#N)CCN1C[C@H](C)O 247238557 SAKWPOCKIUDFQJ-QWRGUYRKSA-N 211.309 0.287 30 50 BCEA C=CCN1CC[C@H](Oc2cncnc2)C1=O 901704101 QPBYGQBCXRVZKO-JTQLQIEISA-N 219.244 0.642 30 50 BCEA COc1cccc(/C=N/O)c1OCC(=O)O 2508356 NWLQKXKNAGLUPX-VZUCSPMQSA-N 225.200 0.967 30 50 BCEA NC(=S)N/N=C/c1cccc(O)c1O 13556642 BBAULBCUTURIMD-ONNFQVAWSA-N 211.246 0.265 30 50 BCEA CS(=O)(=O)c1cc(C#N)ccc1C=O 113169554 CVSWXEFIEBBKHH-UHFFFAOYSA-N 209.226 0.774 30 50 BCEA C[C@]1(C(N)=O)CCN(C(=O)c2ccc(C#N)[nH]2)C1 408325536 BLRLILJCIVSDRC-LBPRGKRZSA-N 246.270 0.224 30 50 BCEA CC#CC(=O)NCc1ccc2c(c1)C(=O)NCC2 801192746 SSIIRQSQMSSBNE-UHFFFAOYSA-N 242.278 0.612 30 50 BCEA N=C(N/N=C/C=C/c1ccccc1)N[N+](=O)[O-] 1576871 CNFDGIYCPXYRQX-HCFISPQYSA-N 233.231 0.991 30 50 BCEA O=c1cn[nH]c(N/N=C/c2ccco2)n1 4158475 RAIDPICJFASLOQ-RUDMXATFSA-N 205.177 0.204 30 50 BCEA N#Cc1ccc(C(=O)NC2(C(N)=O)CCC2)[nH]1 611039782 TZJVGKHUZANSJR-UHFFFAOYSA-N 232.243 0.024 30 50 BCEA CC(C)(C)OC(=O)N[C@H]1CC(=O)N(O)C1 1857783456 QISNLZJFWRJAPJ-LURJTMIESA-N 216.237 0.501 30 50 BCEA CC(C)(C)[C@H]1OC(=O)[C@@]2(C=O)CCC(=O)N12 226078910 PBHXYYXEZQXDLB-KCJUWKMLSA-N 225.244 0.476 30 50 BCEA O=C1c2ccccc2C(=O)[C@H]([N+](=O)[O-])[C@H]1O 101172549 ALDZRFOYBYDKOS-OIBJUYFYSA-N 221.168 0.072 30 50 BCEA CC[C@H](CC#N)NS(=O)(=O)c1ncc[nH]1 309159821 YMYWKIPEIWZECO-SSDOTTSWSA-N 228.277 0.380 30 50 BCEA N#C[C@H](C(=O)C(N)=O)c1nc2ccccc2s1 5740125 INNOEYHIDDJEIZ-ZCFIWIBFSA-N 245.263 0.958 30 50 BCEA Cc1cc(C#N)nc(N[C@H](C)c2nnc[nH]2)n1 230432084 LVHSQQWLDQGTPS-SSDOTTSWSA-N 229.247 0.948 30 50 BCEA Cc1[nH]c(CN2CC[C@H](O)[C@H](O)C2)cc1C#N 584901636 OTTMWVPUSZFUFM-NWDGAFQWSA-N 235.287 0.122 30 50 BCEA CCOC(=O)c1cnn2c(N)c(C#N)cnc12 124442 JVOULPIPWYLYJP-UHFFFAOYSA-N 231.215 0.360 30 50 BCEA CC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1 169743550 GAXOQGDPSCOOLC-UHFFFAOYSA-N 236.080 0.842 30 50 BCEA in-vitro Oc1ccc(/C=N/n2cnnc2)c(O)c1 229081 XBNJWWPKKMSQDM-UUILKARUSA-N 204.189 0.572 30 50 BCEA COc1nc(C)nc(Cl)c1N=C1NCCN1 1854466 WPNJAUFVNXKLIM-UHFFFAOYSA-N 241.682 0.627 30 50 BCEA biogenic,world C=CCn1nnnc1SCCc1cnccn1 631008474 LWCUIZVRZOMTLG-UHFFFAOYSA-N 248.315 0.984 30 50 BCEA N#Cc1nc(=NC[C@H]2CN3CCC2CC3)cc[nH]1 1616036287 SKNFJMMKWXZNGK-NSHDSACASA-N 243.314 0.524 30 50 BCEA N/C(COc1cccc([N+](=O)[O-])c1)=N\O 37978903 UPNSZCJHLVWYTG-UHFFFAOYSA-N 211.177 0.720 30 50 BCEA C#CCN(C)C(=O)[C@H](C)OC[C@@H]1CCCO1 191096141 RVXCUJNAMUFQOU-QWRGUYRKSA-N 225.288 0.662 30 50 BCEA CNC(=NCc1nc(C(F)(F)F)n[nH]1)NC 253430985 PMYFQXACXYNSFJ-UHFFFAOYSA-N 236.201 0.118 30 50 BCEA CC(C)[C@@H](C#N)NC(=O)[C@@H](O)C1CCC1 332074972 YABCQPRIZSIMCS-ZJUUUORDSA-N 210.277 0.812 30 50 BCEA C#CCOCCOC(=O)N(C)CCCO 1614925152 PVSGXRFMZSBUPX-UHFFFAOYSA-N 215.249 0.087 30 50 BCEA O=C(ON1C(=O)CCC1=O)c1cccs1 340329 IEYPWEHFTSZISS-UHFFFAOYSA-N 225.225 0.969 30 50 BCEA N#Cc1ccccc1C[C@H](N)CC(=O)O 2575658 VAIQDFORVKLNPH-JTQLQIEISA-N 204.229 0.903 30 50 BCEA CC#CCN1CCC[C@H](n2cnc(C(N)=O)n2)C1 299739390 NVKOAUMECDAGON-JTQLQIEISA-N 247.302 0.037 30 50 BCEA O=C1CC(c2ccco2)CC(=O)C1=CNCCO 100720868 DPFBKCXLLOXWHM-UHFFFAOYSA-N 249.266 0.761 30 50 BCEA C[C@@H](CN(C)c1cccc(C#N)n1)c1nnn[nH]1 129849546 XSFABBVVCAIOMP-QMMMGPOBSA-N 243.274 0.706 30 50 BCEA COC[C@@H]1CN/C(=N/CCC2(C)CC2)N1 1776003612 APQANGWKAWFQHP-VIFPVBQESA-N 211.309 0.740 30 50 BCEA C=CC(=O)N1CCC2(CC1)C[C@@]2(C#N)CO 1776005039 YRNGFLKVNSPPPF-GFCCVEGCSA-N 220.272 0.687 30 50 BCEA O=[N+]([O-])c1ccc(/C=N/n2cnnc2)o1 977216 QXVYMNMBMPYNAZ-XCVCLJGOSA-N 207.149 0.662 30 50 BCEA CN(C)S(=O)(=O)Cc1ccccc1C#N 19231520 AJIOVWCXNVGHOC-UHFFFAOYSA-N 224.285 0.950 30 50 BCEA Cn1c(=O)c(=O)n(CC#N)c2ccccc21 40545279 YSDXOWIVUFHAPP-UHFFFAOYSA-N 215.212 0.224 30 50 BCEA O=C1CCC(=O)N1OC(=O)C(F)(F)F 100008626 NIANZCQUVKPGSF-UHFFFAOYSA-N 211.095 0.156 30 50 BCEA N#CCn1cnc(C(F)(F)F)cc1=O 261494846 LUJSDXBQPYFPBN-UHFFFAOYSA-N 203.123 0.786 30 50 BCEA CC#CCN1C(=O)C[C@H](Cc2cnn(C)c2)C1=O 165999705 HPTLLZULFDVYEY-NSHDSACASA-N 245.282 0.361 30 50 BCEA C[C@H]1CN(C)[C@H](C)C/C1=N\NC(N)=S 15635765 YAOJGOYGZHFMHH-IFCYVCEWSA-N 214.338 0.536 30 50 BCEA C#CCO[C@@]1(C)CO[C@@](C)(OCC#C)CO1 2226333 VYPPGCFOANLYMH-VXGBXAGGSA-N 224.256 0.765 30 50 BCEA COC1(OC)N=C(N)[C@@]2(C#N)C(C)(C)[C@]12C#N 100288236 GHVCTOIZOUUPHK-UWVGGRQHSA-N 234.259 0.364 30 50 BCEA NC(N)=NC[C@@H](O)CCc1ccccc1 273339642 MKHLBDSUJTWKMY-JTQLQIEISA-N 207.277 0.254 30 50 BCEA CCCN(CC#N)C(=O)C1(C(=O)OC)CC1 170608817 IZGKYYLIPXKSTL-UHFFFAOYSA-N 224.260 0.702 30 50 BCEA C[C@H](CN(C)CCO)NCc1ccc(C#N)cc1 1506418962 LDRPQQCMITWINL-GFCCVEGCSA-N 247.342 0.960 30 50 BCEA C[C@H](C[S@@](C)=O)N(C)c1cncc(C#N)n1 401319352 IBTMUJDUKRSLAK-VPTHRUTESA-N 238.316 0.551 30 50 BCEA COC(=O)c1cccc2c1NC(=O)/C2=N\O 5526456 GBKTWBCJANSHCR-UHFFFAOYSA-N 220.184 0.604 30 50 BCEA Cc1cc(OCC2(CO)COC2)nc(C)c1C#N 585122944 KHIAKWNGQVGETR-UHFFFAOYSA-N 248.282 0.958 30 50 BCEA CC1=CC(=O)[C@@H](C(=O)/C=C/N(C)C)C(=O)O1 19702541 MSHRPAGNDWEUJF-ORAHPGNNSA-N 223.228 0.277 30 50 BCEA COc1cccc(N2C[C@H](/C(N)=N/O)CC2=O)c1 221631218 NYUDIEXNDOKSCK-MRVPVSSYSA-N 249.270 0.795 30 50 BCEA C=C[C@](C)(O)C(=O)N1CC[C@H](COCC)C1 408523190 PPMLYYUDMVJRBK-JQWIXIFHSA-N 227.304 0.808 30 50 BCEA CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1 13827936 PGOOBECODWQEAB-UHFFFAOYSA-N 249.683 0.653 30 50 BCEA in-vitro CC(C)(C)[C@@H]1OC(=O)[C@]2(C=O)CCC(=O)N12 226078933 PBHXYYXEZQXDLB-GZMMTYOYSA-N 225.244 0.476 30 50 BCEA C=C[C@H]1CCN(C(=O)Cn2ccc(=O)cc2)C1 1857702132 AUBPJOKUYKOBRH-NSHDSACASA-N 232.283 0.883 30 50 BCEA COc1ccc(/C=N/n2cnnc2)cc1O 231909 KWASAVJCOYPJHY-WLRTZDKTSA-N 218.216 0.875 30 50 BCEA biogenic N#CCCN1CCC[C@H](C2OCCO2)C1 44124675 KHQCFRTUHVZNBP-JTQLQIEISA-N 210.277 0.985 30 50 BCEA Cc1c(/C=N/O)[n+](=O)c2ccccc2n1O 526055757 XHRKDCOLZHGYCN-IZZDOVSWSA-O 220.208 0.910 30 50 BCEA N#CCC(=O)Nc1ccc(S(N)(=O)=O)cc1 3239609 IQSWUJWQROLSRO-UHFFFAOYSA-N 239.256 0.186 30 50 BCEA Cc1cc(C#N)nc(-n2cnc(C#N)n2)n1 231907396 UQMUIAKGMJKAIS-UHFFFAOYSA-N 211.188 0.109 30 50 BCEA N#Cc1cccc(NC(=O)N[C@@H](CO)CCO)c1 1875330055 KXTBBLQWYWOFNB-LLVKDONJSA-N 249.270 0.423 30 50 BCEA CC1=C(c2cn(CC(=O)O)nn2)CCC1=O 2325840948 ZGUPXFOAUGURTC-UHFFFAOYSA-N 221.216 0.499 30 50 BCEA C#CCN1CCC([C@@H](O)c2nccn2C)CC1 269736232 ZWIPEFSANBMVFZ-GFCCVEGCSA-N 233.315 0.799 30 50 BCEA CC#CC(=O)N[C@@H]1C[C@H](OCC)[C@@]12CCCO2 801191339 AMDHLFJFVRDMAN-NTZNESFSSA-N 237.299 0.853 30 50 BCEA Cc1nc(NN)ccc1B1OC(C)(C)C(C)(C)O1 170006778 GLSPPJKEIWASLV-UHFFFAOYSA-N 249.123 0.975 30 50 BCEA SCCOCCOCCOCCS 38853515 MCINHQIUGNVTLG-UHFFFAOYSA-N 226.363 0.896 30 50 BCEA C[C@@H]1CN(CCn2ccnc2C#N)CCO1 191568808 XIGWVJQUXVKVFJ-SNVBAGLBSA-N 220.276 0.475 30 50 BCEA CS(=O)(=O)N/N=C/c1ccc(F)cc1 431474 SVXHORDWARDPLI-UXBLZVDNSA-N 216.237 0.709 30 50 BCEA N#CCCN(CCC#N)C(=O)[C@H]1CCCO1 4499659 UYBVGURSEDDZGI-SNVBAGLBSA-N 221.260 0.821 30 50 BCEA O=C(/C=N/O)Nc1ccc([N+](=O)[O-])cc1 17022939 LULLDSAESQNSDI-WEVVVXLNSA-N 209.161 0.993 30 50 BCEA N#C[C@@H]1COCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 245339267 ROUIPYVFGSAVCH-ZNSHCXBVSA-N 220.272 0.783 30 50 BCEA CN(C)S(=O)(=O)c1ccccc1C#N 74618 HDKMCORZIWAQDA-UHFFFAOYSA-N 210.258 0.809 30 50 BCEA in-vitro NC(N)=N/N=C/c1c[nH]c2ccccc12 4371109 PLOJIDIFSZLLJY-MKMNVTDBSA-N 201.233 0.775 30 50 BCEA Cc1nnccc1N=C(O)N1CCOCC1 329602647 LAHNALWXWYCHMJ-UHFFFAOYSA-N 222.248 0.663 30 50 BCEA C#CCC(=O)Nc1ncc(C(=O)O)s1 719939071 QVKCLOUBBYKEMU-UHFFFAOYSA-N 210.214 0.803 30 50 BCEA C=CC[C@@H](CO)Nc1nccc(OC)n1 273373234 XXSUOGBZYVBETL-QMMMGPOBSA-N 209.249 0.834 30 50 BCEA C=CC(=O)N1CCN(C2CC2)[C@H](C#N)C1 952887841 BMICGXSDLNJCAY-SNVBAGLBSA-N 205.261 0.371 30 50 BCEA O=C(ON1C(=O)CCC1=O)c1ccccc1 114139 BVUOEDOMUOJKOY-UHFFFAOYSA-N 219.196 0.907 30 50 BCEA in-vitro CS(=O)(=O)N/N=C/c1ccc2c(c1)OCO2 431694 WHYCHONAPXZJQL-BJMVGYQFSA-N 242.256 0.298 30 50 BCEA C=CCOc1ccc(CNn2nnnc2N)cc1 2861561 GJTJNOMWALXPAN-UHFFFAOYSA-N 246.274 0.564 30 50 BCEA CC1=CC(=O)CC(C)(C)[C@]12O[C@@H]2[C@@H](O)[C@@H](C)O 299817615 LDFIUMMLDMSDPH-QTFBWGAVSA-N 240.299 0.811 30 50 BCEA biogenic CC(C)(COC[C@H]1CO1)COC[C@H]1CO1 2017954 KUAUJXBLDYVELT-UWVGGRQHSA-N 216.277 0.843 30 50 BCEA in-vitro C[C@@H]1CC[C@@H](Cn2c(N)nc(C#N)c2C#N)O1 191070463 XPWARCONAIJFPN-SFYZADRCSA-N 231.259 0.776 30 50 BCEA N#Cc1ncn(CCOCC(F)F)n1 330498521 BLMQGHRWIWQIBN-UHFFFAOYSA-N 202.164 0.431 30 50 BCEA COC1(C)CN(c2cnc(C#N)cn2)C1 383001204 SPXWCHXNPKYLJW-UHFFFAOYSA-N 204.233 0.573 30 50 BCEA C=CCOc1ccccc1C(=O)NOCCO 584908751 MCRILXZOJXQFKL-UHFFFAOYSA-N 237.255 0.905 30 50 BCEA C#CCN(C)C(=O)[C@@H](C)OC[C@H]1CCCO1 191096197 RVXCUJNAMUFQOU-GHMZBOCLSA-N 225.288 0.662 30 50 BCEA C=CCN1CC[C@@H](N(C)C(=O)C#CC)C1=O 283729476 FIGYMSGWDORZJW-SNVBAGLBSA-N 220.272 0.255 30 50 BCEA C[C@@]1(CNC(=O)[C@@H]2CO2)OCCc2ccccc21 1875372716 LIWGDFSIQOWGHF-JSGCOSHPSA-N 247.294 0.990 30 50 BCEA N#CCC(=O)Nc1ccc(C(N)=O)cc1 2749780 YUSXGCNFQGZARX-UHFFFAOYSA-N 203.201 0.638 30 50 BCEA C#CCN1CCCN(CCn2cccn2)CC1 1875387845 ANDJDTRBQLOEJY-UHFFFAOYSA-N 232.331 0.524 30 50 BCEA C#CC[C@H](C)N1C(=O)CN(CC=C)C1=O 170614024 DZIXXEUCWRMGRO-VIFPVBQESA-N 206.245 0.848 30 50 BCEA CO[C@H]1COCC[C@@H]1Nc1ncc(C#N)c(N)n1 824506431 FASDLOBMWABQNP-IUCAKERBSA-N 249.274 0.146 30 50 BCEA C#C[C@H](C)NS(=O)(=O)c1ccccc1 167059936 NZZYODGXHPPTNL-VIFPVBQESA-N 209.270 0.987 30 50 BCEA Oc1ccc(/C=N/Nc2nnn[nH]2)cc1 3897268 KHEWKNZODDGTAV-WEVVVXLNSA-N 204.193 0.351 30 50 BCEA COc1ccc(S(=O)(=O)CC#N)cc1 5592221 WSKDIKKGBGYFLB-UHFFFAOYSA-N 211.242 0.992 30 50 BCEA in-vitro CC1(C)C[C@]1(C#N)NC(=O)c1ccncn1 291647051 LPZGZJNDGQBOQT-LLVKDONJSA-N 216.244 0.899 30 50 BCEA N#C[C@]12C(=O)NC(=O)[C@]1(C#N)C21CCCC1 100807335 GUHVGRKGSWXHSO-GHMZBOCLSA-N 215.212 0.237 30 50 BCEA O=C(O)[C@@H](Cc1ccccc1)[n+]1cc(O)on1 33679509 RXLGQQZITSJUNA-SECBINFHSA-O 235.219 0.536 30 50 BCEA C=CCN(CC#Cc1ccccc1)C[C@@H](O)CO 55168383 NGAMLJOGOKJAIY-OAHLLOKOSA-N 245.322 0.879 30 50 BCEA CC#CCN1CCC[C@](O)(Cn2ccnn2)C1 284468010 DMCDAPHSVMKUCT-GFCCVEGCSA-N 234.303 0.128 30 50 BCEA CC#CC(=O)NCCOC1CCOCC1 885690468 XNUQYWFIBQENHP-UHFFFAOYSA-N 211.261 0.322 30 50 BCEA CC#CC(=O)NCC(F)(F)c1n[nH]c(C)n1 1875366160 WKJJNXFXWZVELF-UHFFFAOYSA-N 228.202 0.344 30 50 BCEA C#CCOC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100006765 MVLXYYBXGPWHBX-XKNYDFJKSA-N 220.224 0.686 30 50 BCEA C#CCOCCC(=O)N1CCOc2ccncc21 225511063 ASLRIZSPUYWFDH-UHFFFAOYSA-N 246.266 0.847 30 50 BCEA O/C(=N/Cc1nc[nH]n1)C12CCCN1CCC2 329516261 MQUQXTVFWQDAAJ-UHFFFAOYSA-N 235.291 0.890 30 50 BCEA CC(C)(C)n1cc(CNc2n[nH]cc2C#N)nn1 330843223 NXCFPZALXKWEJF-UHFFFAOYSA-N 245.290 1.240 30 50 BCEA CC#CC(=O)N[C@H]1c2ccccc2OC[C@H]1CO 889569081 BQKPEZWAFLNNQQ-QMTHXVAHSA-N 245.278 0.868 30 50 BCEA CC#CC(=O)N[C@H]1C[C@H](C)n2ncnc21 1330906299 XJOXTOQOKVWNHF-YUMQZZPRSA-N 204.233 0.423 30 50 BCEA CC#CC(=O)N[C@@H]1CCc2nnc(O)cc2C1 1875376600 CPZIDHJGCYOQPJ-SECBINFHSA-N 231.255 0.179 30 50 BCEA CC#CC(=O)N[C@@H]1CCC[C@H](C(=O)NC2CC2)C1 1875376690 FVSOFDVKKLPXPF-CMPLNLGQSA-N 248.326 0.963 30 50 BCEA C[n+]1ccc(B2OCC(C)(C)CO2)cc1 170002979 MZTXWVOSQPCKQI-UHFFFAOYSA-N 206.074 0.279 30 50 BCEA CC#CC(=O)NCc1cn2ccc(C)nc2n1 1875363094 KBVZBVDEWPAHEG-UHFFFAOYSA-N 228.255 0.677 30 50 BCEA CC#CC(=O)NCCc1ncc2c(n1)CCC2 1875379660 SVEVXMRMSSRLHM-UHFFFAOYSA-N 229.283 0.647 30 50 BCEA CC#CC(=O)NCCc1cnc2[nH]ccnc1-2 1875379920 ZOIJEHZNIDUTTN-UHFFFAOYSA-N 228.255 0.592 30 50 BCEA C=CCCCN1[C@H](CO)CCS1(=O)=O 952882175 UMZCYMPKHYOOEG-VIFPVBQESA-N 219.306 0.349 30 50 BCEA C#C[C@]1(C)C[N@@]1N1C(=O)c2ccccc2C1=O 1857666708 UPTSCHDSTYUFCK-ZIAGYGMSSA-N 226.235 0.905 30 50 BCEA COc1ccccc1C(=O)ON1C(=O)CCC1=O 114879 WVWBRWURYGFKSZ-UHFFFAOYSA-N 249.222 0.916 30 50 BCEA biogenic CNC(=NC[C@@H](c1cccnc1)N(C)C)NC 170653815 DVCKYQUILQNWIQ-NSHDSACASA-N 235.335 0.479 30 50 BCEA N#Cc1ccc(CN2CC[C@H](CO)[C@@H](O)C2)cc1 572038237 IPMTWRMWMONKJR-KGLIPLIRSA-N 246.310 0.733 30 50 BCEA CC#CC(=O)N[C@H]1C[C@@H](C)n2ncnc21 1330906298 XJOXTOQOKVWNHF-SFYZADRCSA-N 204.233 0.423 30 50 BCEA CO/N=C(\C(=O)O)c1csc(NC=O)n1 2167001 NRRJNSWNWIDHOX-YHYXMXQVSA-N 229.217 0.147 30 50 BCEA in-vitro COCCCOCCC(=O)N=C1C[C@@H](C)ON1 831398917 GZNZHDMZOJPDIT-SECBINFHSA-N 244.291 0.668 30 50 BCEA C=CC(=O)N1CCc2nc(O)c(C#N)cc2C1 1875366695 UNWSUVOFAAHTGS-UHFFFAOYSA-N 229.239 0.730 30 50 BCEA NC(NC(=O)c1ccccc1)=C1C(=O)CCC1=O 323496 HDDVXYFNKOSEQL-UHFFFAOYSA-N 244.250 0.519 30 50 BCEA C=CCn1c(SCC(N)=O)nc(C)cc1=O 615822 RUHXPLKBZBRBHL-UHFFFAOYSA-N 239.300 0.315 30 50 BCEA C[C@@]12CCCC[C@H]1N(O)C(=O)C(=O)N2O 3876706 RGABPWWTSWRCKN-HZGVNTEJSA-N 214.221 0.137 30 50 BCEA Cc1cc(C)n2ncc(/C(N)=N/O)c2n1 4344659 SXKLPVNUIXJJLW-UHFFFAOYSA-N 205.221 0.441 30 50 BCEA in-vitro CC1(C)OB(c2ccc(C(N)=O)nc2)OC1(C)C 169747513 NRPJHELKCIKBLE-UHFFFAOYSA-N 248.091 0.480 30 50 BCEA in-vitro O=C1c2ccccc2C(=O)N1C[C@H]1CO1 119624 DUILGEYLVHGSEE-ZETCQYMHSA-N 203.197 0.681 30 50 BCEA in-vitro N#CCC(=O)N[C@@H](O)C(Cl)(Cl)Cl 2678396 BQTQWELXEBAEEU-BYPYZUCNSA-N 231.466 0.705 30 50 BCEA C/N=C(/O)C1(/C(O)=N/[C@@H]2[C@H]3COC[C@H]32)CC1 330025036 ARDZWVLZWLTNMT-JIGDXULJSA-N 224.260 0.954 30 50 BCEA CC(C)C[C@@H](C#N)CN1CC[C@H](C(N)=O)C1 583651367 LSMNIIGVGNQMAM-QWRGUYRKSA-N 223.320 0.979 30 50 BCEA CC#CC(=O)N[C@@]1(C(N)=O)CCC[C@H]1C 1875363087 IGUNUHRJHLBLIY-KCJUWKMLSA-N 208.261 0.170 30 50 BCEA CC#CC(=O)NC[C@@H](O)c1ncccc1OC 1875377145 UHAKAMYDQRWPNZ-SECBINFHSA-N 234.255 0.263 30 50 BCEA CC(=O)c1ccc(/N=C(\N)NC(=N)N)cc1 5434465 UJKOPWHENIWDKJ-UHFFFAOYSA-N 219.248 0.318 30 50 BCEA CN1CCN(/C(N)=N/C(=O)c2ccccc2)CC1 13153693 MHOMMUILWJPQIV-UHFFFAOYSA-N 246.314 0.389 30 50 BCEA N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C12CCCC2 18099262 USIMPDHJLHKMKA-OCAPTIKFSA-N 217.228 0.483 30 50 BCEA N#Cc1ccc(NC(=O)CC(=O)O)cc1 20205202 BDYGJCQFQTZIRE-UHFFFAOYSA-N 204.185 0.971 30 50 BCEA CNC(=O)c1ccc(B2OCCCO2)cc1 169746479 OSPLZNVCQGLLEZ-UHFFFAOYSA-N 219.049 0.178 30 50 BCEA in-vitro CSC(=S)N(C)/N=C(\N)c1cnccn1 15229024 OOLQWNQWHWJQSB-UHFFFAOYSA-N 241.345 0.677 30 50 BCEA N#Cc1cccn(C[C@@H]2CCOC2)c1=O 393725721 AOMQRPAWAONISS-VIFPVBQESA-N 204.229 0.756 30 50 BCEA C#CCC1(NC(=O)C#CC)CCOCC1 925425648 SQZKCSMJIBGASX-UHFFFAOYSA-N 205.257 0.698 30 50 BCEA CC(C)CCCNCCNC(=O)/C=N\O 12382201 QHTVVFDZSYXSOC-JYRVWZFOSA-N 215.297 0.588 30 50 BCEA N#C[C@H]1CN(C(=O)C2(O)CCC2)CCN1C1CC1 364321312 WNVBAMMMFCIREY-NSHDSACASA-N 249.314 0.100 30 50 BCEA O=c1ccnc(N/N=C/c2ccc(O)cc2)[nH]1 4955823 FOFBPSKOCCKERZ-NTUHNPAUSA-N 230.227 0.922 30 50 BCEA COc1ccc(N/N=C2\C(=O)NN=C2C)cc1 96282149 BSZXMIADPCOPJL-UHFFFAOYSA-N 232.243 0.969 30 50 BCEA CC1(C)C[C@@]1(C#N)NC(=O)c1ccncn1 291647055 LPZGZJNDGQBOQT-NSHDSACASA-N 216.244 0.899 30 50 BCEA CCN1CCN(C(=O)C(C)(C)C#N)[C@@H](C)C1=O 336453924 IAEFWHYLHOPUOI-VIFPVBQESA-N 237.303 0.615 30 50 BCEA N#Cc1cn(Cc2ccncc2)c(=O)nc1O 166296 XFMRRBNJTBAMOV-UHFFFAOYSA-N 228.211 0.264 30 50 BCEA N#Cc1c(-c2ccco2)c(C#N)c(=O)n(N)c1N 3187066 CTZLADLIVLTPBX-UHFFFAOYSA-N 241.210 0.148 30 50 BCEA C=CCN1C(=N)S[C@@H]2CS(=O)(=O)C[C@@H]21 4403492 PVAPKHKBCGBKDM-NKWVEPMBSA-N 232.330 0.322 30 50 BCEA COc1nc(N=C(N)N)nc2ccc(C)cc12 17163023 IBZPHBHVVLWJMU-UHFFFAOYSA-N 231.259 0.852 30 50 BCEA C#CCN1CCN(C(=O)N(C)C(C)C)CC1 195577627 XDUBXWMKKJBZAH-UHFFFAOYSA-N 223.320 0.697 30 50 BCEA C#C[C@H](NC(=O)N[C@@H]1CCOC1)C(C)C 225563786 ZQPLCTCCCKFZRN-ZJUUUORDSA-N 210.277 0.732 30 50 BCEA COc1ncc(NCc2cnnn2C)cc1C#N 1616035734 DMXGLMLUSFRWSA-UHFFFAOYSA-N 244.258 0.702 30 50 BCEA CNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 169747192 QDOXNCAIXITTKA-UHFFFAOYSA-N 235.096 0.818 30 50 BCEA CC1(C)OB(c2cccnc2CO)OC1(C)C 170006690 ZTILKLUSJXGPPB-UHFFFAOYSA-N 235.092 0.873 30 50 BCEA C=CCNC(=O)CS(=O)(=O)c1ccccn1 170617119 BXUYZIWYMWEUIX-UHFFFAOYSA-N 240.284 0.158 30 50 BCEA Cn1cc(B2OC(C)(C)C(C)(C)O2)nn1 206057150 JRZQTIYNOZRXEG-UHFFFAOYSA-N 209.058 0.114 30 50 BCEA CC#CC(=O)NC[C@]1(COC)CCCO1 1875367616 VVVHPSJLRVECES-NSHDSACASA-N 211.261 0.322 30 50 BCEA CN(C)/C(S)=N\[C@H]1CCS(=O)(=O)C1 13556230 VCDYQSSSPKUFNE-LURJTMIESA-N 222.335 0.021 30 50 BCEA COc1ccc(NN=C2C(N)=NN=C2N)cc1 96900137 CYYROHZWNLFOKL-UHFFFAOYSA-N 232.247 0.106 30 50 BCEA C[C@@](O)(CNc1ccc(C#N)cc1F)C(=O)O 228654523 RGBJDKXSCYMZRJ-LLVKDONJSA-N 238.218 0.945 30 50 BCEA CN(C)c1ccc(/C=N/N=C(N)N)cc1 5140521 KGSVTIOPRMVDLA-NTUHNPAUSA-N 205.265 0.360 30 50 BCEA CC(=O)Nc1cccc(/C=N\NC(N)=S)c1 33438737 JCLUVZNYWFGQJH-SDQBBNPISA-N 236.300 0.812 30 50 BCEA C=C[C@@H](C)[C@]1(OCOCCOC)O[C@@H]1CO 71786867 YUPFEOQHLSYUSR-MXWKQRLJSA-N 232.276 0.533 30 50 BCEA CC1(C)CC(=O)C(=CNCCCO)C(=O)C1 100446509 AOZZNEKVPCQUJL-UHFFFAOYSA-N 225.288 0.801 30 50 BCEA O=C(C#CC1CC1)N[C@@H]1C[C@@H](O)C12CCOCC2 886996659 ZVMZEPRRHNWFRV-VXGBXAGGSA-N 249.310 0.446 30 50 BCEA C/C(=N\NC(N)=S)c1cc(O)ccc1O 100066771 AFHGPLOFMPEBQH-VZUCSPMQSA-N 225.273 0.655 30 50 BCEA C#CCn1cc(C(=O)OC)c2n[nH]c(=O)c-2c1 253396027 ATBVFFBPZJCARO-UHFFFAOYSA-N 231.211 0.096 30 50 BCEA CN1CCN(C)[C@@H](CNc2cc(C#N)ccn2)C1 225344681 XRARYEOLMMTQSW-LBPRGKRZSA-N 245.330 0.611 30 50 BCEA CC#CC(=O)Nc1ccc2c(c1)nnn2C 1143107507 WFOUZOULRRAGAJ-UHFFFAOYSA-N 214.228 0.930 30 50 BCEA C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O 1530224 SSISHJJTAXXQAX-ZETCQYMHSA-O 230.313 0.400 30 50 BCEA in-man,metabolite CC[C@H](C#CCN1CCOCC1)OC(C)=O 19594277 SAUQUYJVLWASQJ-GFCCVEGCSA-N 225.288 0.664 30 50 BCEA O=CC(C=O)c1ccc(C(=O)O)cc1[N+](=O)[O-] 100000507 VFPWGRRTVZRIRQ-UHFFFAOYSA-N 237.167 0.774 30 50 BCEA CO/C(O)=N/S(=O)(=O)c1ccc(N)cc1 2019346 VGPYEHKOIGNJKV-UHFFFAOYSA-N 230.245 0.518 30 50 BCEA biogenic,in-vitro N#Cc1ccnc(N2CCC(O)(CO)CC2)c1 67740486 VEKJFGDIXDFFLM-UHFFFAOYSA-N 233.271 0.277 30 50 BCEA C=CCn1c(=O)c(C(N)=O)c(O)c2ccccc21 170624589 KMRXDEAAKRDPNO-UHFFFAOYSA-N 244.250 0.992 30 50 BCEA O=C(/C=N\O)Nc1ccccc1C(=O)O 4991767 HKECZOKZNVYPQT-YHYXMXQVSA-N 208.173 0.783 30 50 BCEA C[C@H](C#N)N1CCC(CN2CCOCC2)CC1 181559170 KHGJWCPGYDUSRK-GFCCVEGCSA-N 237.347 0.943 30 50 BCEA C=CCN(CCOC)c1nc(C)nc(N)n1 631242663 KVEGKEKVEKSQPJ-UHFFFAOYSA-N 223.280 0.401 30 50 BCEA CC#CC(=O)N[C@@]1(CO)C[C@@H](OCC)C1(C)C 801217956 NLSQCAOTSHHXIU-ZWNOBZJWSA-N 239.315 0.692 30 50 BCEA O=C(NCc1noc(-c2ccccc2)n1)[C@H]1CO1 1875373242 WQRNVTASANCNBL-SECBINFHSA-N 245.238 0.752 30 50 BCEA CC(C)CB1OC(=O)CN(C)CC(=O)O1 170174917 PLRWQFNPZCCLAG-UHFFFAOYSA-N 213.042 0.162 30 50 BCEA C[C@H](O)CN1CCN(CCC#N)C[C@@H]1C 229513452 RFXFFUDVOWXMOT-QWRGUYRKSA-N 211.309 0.287 30 50 BCEA CN1C(=O)NCC12CN(c1cccc(C#N)n1)C2 1857731366 QGXUKUPAZDHWMD-UHFFFAOYSA-N 243.270 0.167 30 50 BCEA C#CC[C@@]1(C(=O)OC)CCCN1C(=O)C#CC 1875370217 GKCIIDIGQYEEFF-ZDUSSCGKSA-N 233.267 0.567 30 50 BCEA CC#CC(=O)NCC(=O)N1CCC[C@@H]1C 1875379284 PIIPXDSNCVXPMS-VIFPVBQESA-N 208.261 0.137 30 50 BCEA CC(=O)N[C@H]1CCC(=O)/C(=C/N(C)C)C1 39333720 JPCUUMJCCCQVFF-PCYYEKQGSA-N 210.277 0.690 30 50 BCEA N/C(=N/N=C/c1ccccc1)N[N+](=O)[O-] 6474511 YDMQMUIQNOZHAW-UXBLZVDNSA-N 207.193 0.117 30 50 BCEA C=CCON1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 100719340 ABLBQJIQVCPNKL-HXFLIBJXSA-N 221.212 0.042 30 50 BCEA N#CCNC(=O)c1ccc2nccn2c1 170789685 VAXIFXMRSUJCHA-UHFFFAOYSA-N 200.201 0.588 30 50 BCEA C#CCN(CC#N)C(=O)CSCC#N 252498563 REWUEWGNRLHKQJ-UHFFFAOYSA-N 207.258 0.229 30 50 BCEA C=CCN1CCN(CC(F)(F)F)C(=O)C1 253417548 VUVKQYHXJMWIOE-UHFFFAOYSA-N 222.210 0.879 30 50 BCEA C[C@H](C(=O)N1CCn2nc(C#N)cc2C1)N(C)C 426523720 TUCVOBAPNCHPOK-SECBINFHSA-N 247.302 0.047 30 50 BCEA COC(=O)[C@H]1C(=O)/C(=C(\C)N)C(=O)CC1(C)C 100319296 YAVIOYHOSMCACF-BNICOGTQSA-N 239.271 0.576 30 50 BCEA biogenic N#Cc1cccc(CCNC(=O)NCCO)c1 253432144 WUEARDRRETWTKK-UHFFFAOYSA-N 233.271 0.392 30 50 BCEA CC#CC(=O)NC[C@@]1(O)C[C@@H](OCC)C1(C)C 801224051 DDKWSQBTYBAGLC-MFKMUULPSA-N 239.315 0.692 30 50 BCEA C#C[C@H](CNC(=O)OCC)N1CCCC1 19794425 HZTRZHLYZNYZRF-SNVBAGLBSA-N 210.277 0.830 30 50 BCEA C=C(CN[C@@H](CO)c1ccccc1)C(=O)O 232422285 HQYUZAOGPUNJBI-NSHDSACASA-N 221.256 0.950 30 50 BCEA C#CCCNC(=O)c1ccc(NN)cc1 1501018282 YMXFNYQGDWBRIR-UHFFFAOYSA-N 203.245 0.725 30 50 BCEA CN(C)c1nc(N2CCCCC2)c(C#N)c(=O)o1 1400764 NAPNUAXIQPXSNE-UHFFFAOYSA-N 248.286 0.963 30 50 BCEA CC#CC(=O)N(C1CCN(C)CC1)[C@@H](C)CO 1875376590 CDCLRWWFHVCJBQ-NSHDSACASA-N 238.331 0.313 30 50 BCEA Cn1cnc2cc(C(=O)NCC#N)cnc21 354386945 IVIDEEQMQMOUOG-UHFFFAOYSA-N 215.216 0.222 30 50 BCEA COC[C@](C)(C#N)NC(=O)c1cc(=O)cc[nH]1 929083596 LMAPVDRFNMDXQQ-NSHDSACASA-N 235.243 0.033 30 50 BCEA CN(C)/C=N/NS(=O)(=O)c1ccccc1 4393119 XGXZGTOFLKZQHB-CSKARUKUSA-N 227.289 0.470 30 50 BCEA N#Cc1c2n(c3c(=O)[nH]cnc13)CCC2 96515862 CXKOXDNOFUULOF-UHFFFAOYSA-N 200.201 0.542 30 50 BCEA Cc1ccnc(N2CC[C@@H](O)C2)c1C#N 135076275 GEDKROJGFBINEV-SECBINFHSA-N 203.245 0.833 30 50 BCEA C#CC[C@@H](C)N1C(=O)CN(CC=C)C1=O 170614025 DZIXXEUCWRMGRO-SECBINFHSA-N 206.245 0.848 30 50 BCEA C=C/C(O)=N/C[C@](C)(O)c1cnn(C)c1 328597654 INJXOPDPYAVIRI-JTQLQIEISA-N 209.249 0.770 30 50 BCEA C=C1CNC(=NCCc2ccco2)NC1 1776003888 JINOYRJYCSWOOQ-UHFFFAOYSA-N 205.261 0.927 30 50 BCEA N=C(N/N=C/c1cccc(O)c1)c1nonc1N 2848927 QCVAKZIXZJYURU-WLRTZDKTSA-N 246.230 0.306 30 50 BCEA N#Cc1ccc(C(=O)NC[C@H]2COCCO2)cn1 218986517 RMTWJMLGTFOKOU-NSHDSACASA-N 247.254 0.098 30 50 BCEA O=C(O)[C@@H]1C=CC[C@H]2C(=O)C=CC(=O)[C@@H]12 4722341 HMHYLJXNGHJBJD-NYNCVSEMSA-N 206.197 0.588 30 50 BCEA C=CCNC(=O)[C@H]1CCC(=O)N(C2CC2)C1 11764483 NOBMAMJGIRVNLW-VIFPVBQESA-N 222.288 0.690 30 50 BCEA O=C1C=C[C@@H]2[C@H]1[C@H]1C=C[C@H]2C12OCCO2 252427825 HQKBGTDYJMQTDV-SJQPAMGKSA-N 204.225 0.917 30 50 BCEA CN(C)c1cccc(S(=O)(=O)NCC#N)c1 331079065 WVBCJIVPHKBGTK-UHFFFAOYSA-N 239.300 0.554 30 50 BCEA N#Cc1ccc(NC(=O)[C@@H]2CCOC2)cn1 690441670 ZJKBRNBAUMKNKD-MRVPVSSYSA-N 217.228 0.928 30 50 BCEA CNC(=O)[C@H](C)CN(C)c1cnc(C#N)cn1 133472680 YSWZWYLHNXUAAO-MRVPVSSYSA-N 233.275 0.167 30 50 BCEA CNC(=NCCN1CCC[C@@H](C)C1)NC 241132868 JMLXHCXDOSGLPU-SNVBAGLBSA-N 212.341 0.513 30 50 BCEA C=CCOCC(=O)N1C[C@@H](C(=O)O)C[C@@H](C)C1 263316988 IWTGMSYBJNPGFS-ZJUUUORDSA-N 241.287 0.758 30 50 BCEA Cc1cc(C)c(C#N)c(S(C)(=O)=O)n1 74050 FSZHPIKMYHHGLP-UHFFFAOYSA-N 210.258 0.974 30 50 BCEA N#Cc1ccc(NC(=O)C(=O)NC2CC2)cc1 4850979 OGTIABXRJZAAGD-UHFFFAOYSA-N 229.239 0.775 30 50 BCEA Cc1nnc(N=C(O)Cn2cnnn2)n1C1CC1 329039951 HXGYHTNZHURVKZ-UHFFFAOYSA-N 248.250 0.196 30 50 BCEA C#C[C@]1(C)C[N@]1N1C(=O)c2ccccc2C1=O 1857666706 UPTSCHDSTYUFCK-KGLIPLIRSA-N 226.235 0.905 30 50 BCEA C#CCN(C)S(=O)(=O)CC1CCC1 170619225 FRSJOLQMEKKSEH-UHFFFAOYSA-N 201.291 0.681 30 50 BCEA C[C@@H]1CN(c2ccc(C#N)nc2)C[C@@H](CO)O1 229961755 DFGGOGPMNXNECU-SKDRFNHKSA-N 233.271 0.539 30 50 BCEA O=c1cn[nH]c(N/N=C/c2cccnc2)n1 12341121 FJFBKWHRIMIQKZ-VZUCSPMQSA-N 216.204 0.006 30 50 BCEA C#CCOc1ccc(C[C@H](N)C(=O)O)cc1 34428342 JSXMFBNJRFXRCX-NSHDSACASA-N 219.240 0.653 30 50 BCEA CC1(C)OB(c2ccc(CN)nc2)OC1(C)C 169959080 PFBRKGDRUWEIFI-UHFFFAOYSA-N 234.108 0.840 30 50 BCEA CC#CC(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2C)C1 801163111 NCXIZFJEXAGYHB-IVZWLZJFSA-N 220.272 0.135 30 50 BCEA C=C[C@H](O)CN1C(=O)c2ccccc2C1=O 1585957 OWEYCEAOEGYVFC-QMMMGPOBSA-N 217.224 0.830 30 50 BCEA COc1nccc(NC(=O)N2CC(C)(C#N)C2)n1 285294407 VFMMGACEZBKZLG-UHFFFAOYSA-N 247.258 0.863 30 50 BCEA C=CCOC(=O)N1CCOC[C@H]1OC 1592053686 DHJHUCZULXZGPJ-MRVPVSSYSA-N 201.222 0.614 30 50 BCEA Cn1ccc(C#CCN2CCOCC2)n1 19338136 RFYNNXLTEUVJHQ-UHFFFAOYSA-N 205.261 0.104 30 50 BCEA CC1(C)OB(c2ccnc(N)c2)OC1(C)C 169743562 DCYKWKYBNWRLLZ-UHFFFAOYSA-N 220.081 0.963 30 50 BCEA in-vitro C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O 20226 FAKRSMQSSFJEIM-RNFRBKRXSA-N 217.290 0.628 30 50 BCEA biogenic,in-vitro N#Cc1cccc(C[C@H](N)CC(=O)O)c1 2575661 CSBSIUBNUHRWDO-JTQLQIEISA-N 204.229 0.903 30 50 BCEA C[C@@H](O)CN(C)c1cnc(C#N)c([N+](=O)[O-])c1 170604158 SUHQZQKXOQKXGL-SSDOTTSWSA-N 236.231 0.678 30 50 BCEA C(=N/Nc1nn[nH]n1)\c1cccc2nsnc12 7036552 KEIHSEJWUHVPSB-RUDMXATFSA-N 246.259 0.650 30 50 BCEA CN(Cc1ccc(N)nc1)c1cnc(C#N)cn1 127112752 WDSPTDWDRDKWDW-UHFFFAOYSA-N 240.270 0.962 30 50 BCEA COCC[C@@H]1COCCN1C(=O)CCCC#N 330912256 HTNFENMBQSKXDR-LLVKDONJSA-N 240.303 0.944 30 50 BCEA CC#CC(=O)N[C@H]1CCc2ncc(Cl)n2C1 1875366219 POHBBFARKTXCGW-QMMMGPOBSA-N 237.690 0.991 30 50 BCEA CCC(=O)N1CCC(COS(C)(=O)=O)CC1 91304257 KGJFVQWLJUNOFV-UHFFFAOYSA-N 249.332 0.611 30 50 BCEA in-vitro CC#CC(=O)N1CC=CC[C@]12CCOC2 1875367836 QZYIIZOOHQETGX-GFCCVEGCSA-N 205.257 0.957 30 50 BCEA CC/C(=C\C(=N/O)C(N)=O)[C@H](C)[N+](=O)[O-] 15205010 MZAGXDHQGXUDDX-HYQGBHKBSA-N 215.209 0.304 30 50 BCEA in-vitro C=C[C@@H](C)[C@H](OCOCCOC)[C@H]1O[C@@H]1CO 71786714 MDNXFYGLCTXUKL-WYUUTHIRSA-N 246.303 0.574 30 50 BCEA C=CCNC(=O)c1cncc(C(=O)NCC=C)c1 2159880 WSZUFZKSRQYYIE-UHFFFAOYSA-N 245.282 0.913 30 50 BCEA CNc1nc(OCC#N)nc(N2CCCCC2)n1 2864532 UMBLGLFWMFIDPX-UHFFFAOYSA-N 248.290 0.806 30 50 BCEA Cc1ccc(/N=C(\N)NC(=N)N)c(C)c1 13635912 NEOMBHNYODRTQG-UHFFFAOYSA-N 205.265 0.733 30 50 BCEA C[C@@H](C[S@](C)=O)N(C)c1cncc(C#N)n1 401319351 IBTMUJDUKRSLAK-PWJLMRLQSA-N 238.316 0.551 30 50 BCEA C#CC[C@@H]1CCC[N+]2(CCS(=O)(=O)CC2)C1 1775988975 WRHITENUBBVWBJ-GFCCVEGCSA-N 242.364 0.665 30 50 BCEA CC#CC(=O)N(CCOC)[C@@H]1CCO[C@@H]1C 1875363292 YTQHCIUHNZUJOJ-GHMZBOCLSA-N 225.288 0.662 30 50 BCEA CCOc1cc(/C=N/NC(N)=S)ccc1O 5576260 CFEVJBPVXXAVRL-WUXMJOGZSA-N 239.300 0.958 30 50 BCEA C[C@@]1(C#N)CCCN(C(=O)CCn2cnnn2)C1 670456080 CPASUGPAHKNRQX-NSHDSACASA-N 248.290 0.215 30 50 BCEA Cc1nc(N2CCO[C@H]([C@@H](C)O)C2)ccc1C#N 573085438 GJDTWZVOOQNNPL-PWSUYJOCSA-N 247.298 0.848 30 50 BCEA CO[C@@H](C)CC/N=C1/NC[C@H]2CCCN12 1776004767 WVYBQRSKKASQQQ-VHSXEESVSA-N 211.309 0.835 30 50 BCEA CC1(C)NC(=O)N(/N=C/c2cccnc2O)C1=O 2325777189 LJECQBNTZBHLGJ-AWNIVKPZSA-N 248.242 0.452 30 50 BCEA C#C[C@@](C)(CC)NC(=O)[C@H]1CCCCC(=O)N1 408522645 LAABMZPRUDINLX-MFKMUULPSA-N 236.315 0.963 30 50 BCEA CCOC(=O)C(=O)[C@@H]1C(=O)C(O)=C(CC)C1=O 71782967 WLXWXTURFDSTCC-LURJTMIESA-N 240.211 0.109 30 50 BCEA Cn1cc(C#N)cc1C(=O)NC[C@@H]1CCCNC1 97602475 IGQHPEOVDVIKKB-SNVBAGLBSA-N 246.314 0.626 30 50 BCEA CC#CC(=O)NC[C@H](OC)[C@H]1CCOC1 855209285 DYLYIRMJTYDSKE-UWVGGRQHSA-N 211.261 0.177 30 50 BCEA CC#CC(=O)N[C@H]1CC[C@@](O)(C(F)(F)F)C1 1875365013 UMTACGZFTISMGG-CBAPKCEASA-N 235.205 0.972 30 50 BCEA C=CC(=O)OC[C@@H](O)COC(=O)C(=C)C 2564810 ZODNDDPVCIAZIQ-MRVPVSSYSA-N 214.217 0.196 30 50 BCEA in-vitro O/C(=N/C1CC1)N1C[C@H]2COC[C@@H](C1)O2 328765712 AOSJNNFEXNMABQ-DTORHVGOSA-N 212.249 0.162 30 50 BCEA O=S1(=O)CCCCN1C/C(O)=N/CC1CC1 330234736 SUURGWDGHTVPDJ-UHFFFAOYSA-N 246.332 0.779 30 50 BCEA C#C[C@@H](COC)NC(=O)[C@H]1CCc2cncn2C1 585089943 HJBYGIVBYDYDFL-QWRGUYRKSA-N 247.298 0.210 30 50 BCEA COc1ccc(-c2nnn(CC#N)n2)cc1OC 269347 YBERIBFMTCFSOL-UHFFFAOYSA-N 245.242 0.881 30 50 BCEA N#CCCC[C@@H](N)C(=O)N=c1cc[nH]cc1O 566736129 MUCPQSJAOIFGTR-MRVPVSSYSA-N 234.259 0.169 30 50 BCEA N#Cc1nc(CC(=O)O)oc1N1CCOCC1 1857799038 LCCUHQQISGARPE-UHFFFAOYSA-N 237.215 0.010 30 50 BCEA C=C1C[C@@H]1C(=O)N1CCOC[C@H]1c1cc[nH]n1 2325810391 INOPVHBRNUJHLW-ONGXEEELSA-N 233.271 0.886 30 50 BCEA O=C[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O 59736635 WGXOIVORNNWRAD-OUAUKWLOSA-N 208.213 0.660 30 50 BCEA COc1cncc(B2OC(C)(C)C(C)(C)O2)n1 169743877 FSARVROIWQIAJV-UHFFFAOYSA-N 236.080 0.784 30 50 BCEA C#CCN1CCC(N2CCCC2=O)CC1 264150233 CTUQTASTLONJQU-UHFFFAOYSA-N 206.289 0.706 30 50 BCEA CC#CCN1C(=O)C[C@@]2(CCSC2)C1=O 165998433 PYHGGPVIECJNOH-LLVKDONJSA-N 223.297 0.892 30 50 BCEA CS(=O)(=O)O[C@@H]1C[C@@H]2C=C[C@@H]3CC(=O)[C@H]1[C@@H]32 247531081 OSQASHAYZUHYMJ-BIWRJHGTSA-N 242.296 0.742 30 50 BCEA CC#CC(=O)N[C@H]1CCN(c2cccnc2)C1 1875363069 FLSONSDGNQAFCQ-NSHDSACASA-N 229.283 0.800 30 50 BCEA CCOC(=O)Cn1ncc([N+](=O)[O-])c1C#N 2808698 VYZRXTJZSLQIKP-UHFFFAOYSA-N 224.176 0.226 30 50 BCEA NC(N)=NC(=O)Cc1cccc(Cl)c1 238602734 KMRAPNIGFYKJEJ-UHFFFAOYSA-N 211.652 0.683 30 50 BCEA COC(=O)/C(C#N)=N/C=C(N(C)C)N(C)C 253387977 JXOHJWGAMYGFGG-XYOKQWHBSA-N 224.264 0.046 30 50 BCEA C#C[C@H](C[C@H]1CCOC1)NC(=O)C#CC 1875370241 HMWYUOOTYWUZAH-GHMZBOCLSA-N 205.257 0.554 30 50 BCEA Cc1ccc(C#N)c(SCC(N)=O)n1 240700 HQZZYMJCGOGCSS-UHFFFAOYSA-N 207.258 0.839 30 50 BCEA CNC(=O)O/N=C(\C)[C@@H](C)[S@](C)=O 6032388 RCTCYOQIGNPQJH-VCODKVSCSA-N 206.267 0.485 30 50 BCEA in-vitro COCC/N=C(/S)N1CCC[C@H](CO)C1 13518865 PAZHVDDTZOCGFH-VIFPVBQESA-N 232.349 0.623 30 50 BCEA CC1(C)CC(=O)C/C(=N/NC(N)=S)C1 16134069 WRQQGNZMUACTMI-WDZFZDKYSA-N 213.306 0.955 30 50 BCEA C=CCCS(=O)(=O)N1CCC[C@@H](N)C1 122412162 NPOOFIYABJYZMD-SECBINFHSA-N 218.322 0.315 30 50 BCEA 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 253416779 CZSGOACVQQOBTK-DSVPKFOMSA-N 233.267 0.947 30 50 BCEA CC1(C)N(O)C2=C(/C(=N/O)CC/C2=N\O)[N+]1=O 334157254 ARUFJHRJWNKZRR-YOYBCKCWSA-O 241.227 0.872 30 50 BCEA CN(CC(=O)O)Cc1cc(C#CCO)cs1 828644598 JPPGSQCPZPHSMJ-UHFFFAOYSA-N 239.296 0.608 30 50 BCEA C=C[C@@H]1CCN(CCn2c(O)nc(C)cc2=O)C1 1506415981 BYSFRRVGHAAXRB-LLVKDONJSA-N 249.314 0.765 30 50 BCEA O=C1/C(=N/O)OCCN1Cc1ccccc1 225795778 DLKRRAKPMKSAKS-BENRWUELSA-N 220.228 0.833 30 50 BCEA CC(C)[C@H](CO)CNC(=O)c1ccc(C#N)nc1 345966533 UUKCOUKFMWUWOH-NSHDSACASA-N 247.298 0.948 30 50 BCEA CC#CC(=O)N[C@@H]1CCN(CC2CC2)C1 801154049 ILZAKXKNYXDFDO-LLVKDONJSA-N 206.289 0.610 30 50 BCEA C=CCn1c(CN)nnc1SCCN(C)C 820505776 ATJAZIGZRLUUHC-UHFFFAOYSA-N 241.364 0.577 30 50 BCEA COc1ccc(COC[C@H]2O[C@@H]2CO)cc1 71786784 OTNRHTXFYIKOMD-VXGBXAGGSA-N 224.256 0.972 30 50 BCEA N#CCNC(=O)C[C@H]1C(=O)Nc2ccccc21 195453280 HZRNQZZWCXVTOD-SECBINFHSA-N 229.239 0.752 30 50 BCEA CC#CC(=O)NC[C@@H]1CC(C2CC2)=NO1 1875370310 JUMHKWIHKCOMNT-VIFPVBQESA-N 206.245 0.681 30 50 BCEA N#CC(C#N)/C=C1/SC(=S)NC1=O 5612403 AIZRTRKKOZNTCB-ORCRQEGFSA-N 209.255 0.682 30 50 BCEA C#CCN(CC#N)C(=O)CC(F)(F)F 252510552 ZNOUJCYKRMGQPT-UHFFFAOYSA-N 204.151 0.924 30 50 BCEA CCOC(=O)C[n+]1ccc(C(=O)OCC)cc1 1708370 WVBSYFVQZWWCRB-UHFFFAOYSA-N 238.263 0.714 30 50 BCEA N#Cc1cccc(CNCCN2CCOCC2)c1 19954082 PDZLVXDJMWVAEM-UHFFFAOYSA-N 245.326 0.980 30 50 BCEA CCOC(=O)COc1ncccc1C#N 675050634 NHXMNCLGAIALLI-UHFFFAOYSA-N 206.201 0.895 30 50 BCEA COc1cnc(B2OC(C)(C)C(C)(C)O2)cn1 169747798 DKDDXYDZWFRPNM-UHFFFAOYSA-N 236.080 0.784 30 50 BCEA 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 245231465 CZSGOACVQQOBTK-JIKFFPAXSA-N 233.267 0.947 30 50 BCEA NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O 101055 MJMFGGYKUSTJSO-ONNFQVAWSA-N 240.244 0.468 30 50 BCEA C=CCOC[C@H](O)CN1CCN(CC)CC1 20707215 WMUURRTYIIIZHC-GFCCVEGCSA-N 228.336 0.187 30 50 BCEA C=CCn1c(CCn2cccn2)n[nH]c1=O 65393618 RTWLRFIREVNCCU-UHFFFAOYSA-N 219.248 0.197 30 50 BCEA Cn1cnn(Cc2ccc(CC#N)cc2)c1=O 336604545 QIGCHFJROKMHFH-UHFFFAOYSA-N 228.255 0.696 30 50 BCEA C=CCNC(=S)N1CCC(C(N)=O)CC1 17744376 HSNDFLMYHFJMLF-UHFFFAOYSA-N 227.333 0.244 30 50 BCEA C#CCN(C)C(=O)c1cc(OC(F)F)n(C)n1 191080853 NPFGJIOPZIPXAY-UHFFFAOYSA-N 243.213 0.727 30 50 BCEA CSC(=S)N[C@H]1CC[S@@+](=O)(O)C1 334158626 XSTZBKRQEWHGCT-YFKPBYRVSA-P 226.368 0.969 30 50 BCEA CC#CC(=O)NCCC1CCN(C(C)=O)CC1 1875363210 FNYJOFFXLJGSRK-UHFFFAOYSA-N 236.315 0.775 30 50 BCEA Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1 4217631 GIMNAEMRNXUAQP-UHFFFAOYSA-N 222.277 0.747 30 50 BCEA in-man COc1cccc(-n2c(C)nn(CC#N)c2=O)c1 4072919 MNEUKURPRMAEHP-UHFFFAOYSA-N 244.254 0.875 30 50 BCEA N#Cc1c(NCc2cccnc2)n[nH]c1N 6382900 BJTPBGFYJQXVJH-UHFFFAOYSA-N 214.232 0.871 30 50 BCEA Cc1nnc2ccc(-n3ncc(C#N)c3N)nn12 49550021 BEVUBTDIZZJXMB-UHFFFAOYSA-N 240.230 0.072 30 50 BCEA N#CCN1CCN(Cc2ccc(CO)cc2)CC1 163446379 CYHPMIBSBACNAX-UHFFFAOYSA-N 245.326 0.820 30 50 BCEA CC1(C)OB(c2cncc(C(N)=O)c2)OC1(C)C 169745862 NJLZODHYCOZPBJ-UHFFFAOYSA-N 248.091 0.480 30 50 BCEA in-vitro COCCO[C@@H]1CCN(c2cnc(C#N)cn2)C1 275847489 RDMSKPFMKKEUSD-LLVKDONJSA-N 248.286 0.590 30 50 BCEA CC#CC(=O)NCc1ccc2oc(=O)n(C)c2c1 1302215049 JQKUVCQCBZWRCE-UHFFFAOYSA-N 244.250 0.771 30 50 BCEA CN1CCN(C)[C@H](CNc2cc(C#N)ccn2)C1 68806342 XRARYEOLMMTQSW-GFCCVEGCSA-N 245.330 0.611 30 50 BCEA O[C@H]1C[C@@H]2CNC(=NCc3ccccc3)N2C1 1875278905 UYVISZKFDVHUGG-NEPJUHHUSA-N 231.299 0.581 30 50 BCEA O=N[C@H](CC(=O)Cc1ccccc1)C(=O)NO 71778749 YAEGECICVQKFDA-SNVBAGLBSA-N 236.227 0.829 30 50 BCEA CC(NCCO)=C1C(=O)c2ccccc2C1=O 100554939 DHTYOYFSYORYSG-UHFFFAOYSA-N 231.251 0.922 30 50 BCEA COc1ccc(N2C[C@H](/C(N)=N/O)CC2=O)cc1 263617302 NCMAMSYHLPUDRD-MRVPVSSYSA-N 249.270 0.795 30 50 BCEA C=C(CC)Cn1c(=O)c(C#N)cn(CC)c1=O 330666927 XTQVZGBSAKHILH-UHFFFAOYSA-N 233.271 0.868 30 50 BCEA CNC(=O)C[n+]1csc2ccccc21 2870979 GBDKWOWYUZNVQG-UHFFFAOYSA-O 207.278 0.935 30 50 BCEA Cc1noc(C/N=C(/O)Nc2ccnn2C)n1 331105404 GEWXHEYTYOVREQ-UHFFFAOYSA-N 236.235 0.638 30 50 BCEA C=C[C@@H]1OCC[C@H]1CNC(=O)N1CC(F)C1 335155545 PJDDIAJJCSNWDZ-WPRPVWTQSA-N 228.267 0.941 30 50 BCEA NC(=O)Cc1cccc(/N=C2/C=C(O)NC2)c1 1848443902 CQQAAWPTCIKXIQ-GDNBJRDFSA-N 231.255 0.790 30 50 BCEA C=CCNC(=O)[C@@H](C)n1cc([N+](=O)[O-])cn1 2785041 XDGVZXAOGLCQIP-SSDOTTSWSA-N 224.220 0.655 30 50 BCEA C=C[C@@](C)(CC)C(=O)N1CC(CC(N)=O)C1 280450637 HXMRQFVQTKEXHR-LBPRGKRZSA-N 224.304 0.923 30 50 BCEA C=C1CN2C(=O)CC[C@]2(C(=O)OCC)C1 1987970605 KYPWRJDJFRDVCU-LLVKDONJSA-N 209.245 0.871 30 50 BCEA N#C[C@]12O[C@]1(C#N)C(=O)c1ccccc1C2=O 1763057 PIXGXELPSPIOBE-VXGBXAGGSA-N 224.175 0.621 30 50 BCEA C=CCOc1cccc(CNn2nnnc2N)c1 2861581 IJLRBLFSEGYCIX-UHFFFAOYSA-N 246.274 0.564 30 50 BCEA N#CC1(C(=O)N[C@@H](CO)CCF)CCCC1 593861156 DZESQHFERVYRSK-SECBINFHSA-N 228.267 0.907 30 50 BCEA CC#CC(=O)N(C)[C@H]1CS(=O)(=O)C1(C)C 1875370294 JKJIGOODBWNTCP-QMMMGPOBSA-N 229.301 0.044 30 50 BCEA N#CC(C#N)=c1cc(F)c(=C(C#N)C#N)cc1F 33805032 PFSDYUVXXQTNMX-UHFFFAOYSA-N 240.172 0.361 30 50 BCEA in-vitro O=C(O)CCOCCOCCOCCS 96503505 HWTXXNAQBWZFHL-UHFFFAOYSA-N 238.305 0.441 30 50 BCEA in-vitro CS(=O)(=O)C1CN(c2ccc(C#N)cn2)C1 407975284 HYNKFRUGLXBAMY-UHFFFAOYSA-N 237.284 0.186 30 50 BCEA CC#CC(=O)NC[C@H](OC)[C@@H]1CCOC1 855209287 DYLYIRMJTYDSKE-ZJUUUORDSA-N 211.261 0.177 30 50 BCEA O[C@@H]1C[C@@H]2NC(=NCc3ccccc3)N[C@@H]2C1 1775993558 FWTHQNVPGNKESC-ZSBIGDGJSA-N 231.299 0.627 30 50 BCEA N#CC1CN(C(=O)CCCN2CCCC2=O)C1 1857696011 ICUZVUDDVSUCJM-UHFFFAOYSA-N 235.287 0.371 30 50 BCEA C#CC[C@H](NC(=O)c1ncccc1C)C(=O)O 149919954 VDSVWUPMWFYDFB-VIFPVBQESA-N 232.239 0.596 30 50 BCEA O/C(=N/[C@@H]1[C@H]2COC[C@H]21)c1cnns1 329331912 MPIONNVJPOTPPO-KCQQBQQISA-N 211.246 0.488 30 50 BCEA C#C[C@@H](CO)NC(=O)Nc1cccc(C)n1 585119935 APMQSHXPPWFLMP-VIFPVBQESA-N 219.244 0.506 30 50 BCEA N#Cc1c[nH]c(N2CCO[C@H](C3CC3)C2)nc1=N 670447421 JJKCFQFJTBABEM-JTQLQIEISA-N 245.286 0.376 30 50 BCEA Cc1ccc(S(=O)(=O)N/N=C/C(=O)O)cc1 133345 TUYHVIQNWSSXND-UXBLZVDNSA-N 242.256 0.344 30 50 BCEA C=C[C@H](CO)N1C(=O)c2ccccc2C1=O 2581461 XWARCKJYBAUGMZ-MRVPVSSYSA-N 217.224 0.830 30 50 BCEA Cc1nc(N=C(N)N)sc1C(=O)OC(C)C 14607238 FOQJWHFASLHYSX-UHFFFAOYSA-N 242.304 0.922 30 50 BCEA N#Cc1ccc(SC[C@H](O)CO)nc1 86659510 BLJLIVGJSLHUAM-MRVPVSSYSA-N 210.258 0.399 30 50 BCEA COc1ccc(B2OCC(C)(C)CO2)cn1 169844656 SLCUIRTVNNRLFR-UHFFFAOYSA-N 221.065 0.858 30 50 BCEA in-vitro C#CCN(C)[C@@H](C(N)=O)c1ccccc1 170611970 QPMMNKOASUNQQU-LLVKDONJSA-N 202.257 0.778 30 50 BCEA N#Cc1c(O)[n+](=O)c2ccccc2n1O 334157297 WFIRZOIUPNYKAX-UHFFFAOYSA-O 204.165 0.370 30 50 BCEA C[C@@H]1C[C@@H](O)CN1c1ccnc(C#N)c1 384828391 UWRWFMWMNZRYIP-LDYMZIIASA-N 203.245 0.913 30 50 BCEA COC(=O)/C=C/CNC(=O)C1(C#N)CC(C)C1 2325812177 SBYBQYMDOABSTD-ONEGZZNKSA-N 236.271 0.772 30 50 BCEA O=C(/C=N\O)NCCN1CCCCCC1 5018101 VIABFASHQHHYNB-XFXZXTDPSA-N 213.281 0.439 30 50 BCEA O=[N+]([O-])c1ccc(B2OCCCO2)cc1 195775459 XDVUGAYZMIDGEX-UHFFFAOYSA-N 206.994 0.727 30 50 BCEA C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H]1CCC[C@@H]1O 333592644 SXFZOXHWBJTCPY-WYUUTHIRSA-N 239.315 0.855 30 50 BCEA N=C1NNC(=N)C1=NNc1ccccc1 4477378 OKZNBFAXFGTZRH-UHFFFAOYSA-N 202.221 0.517 30 50 BCEA CC(C)(O)C(C)(C)OB(O)c1ccc(C#N)nc1 169917209 LBYYOZPDHZFGMA-UHFFFAOYSA-N 248.091 0.207 30 50 BCEA CC1(C)OB(c2cnc(N)cc2N)OC1(C)C 205765390 RVXLKSMNCNRELL-UHFFFAOYSA-N 235.096 0.545 30 50 BCEA Cc1cc(C#N)c(NC[C@@H](O)CN(C)C)nc1C 584895732 FYFUSOLBFTWGLD-GFCCVEGCSA-N 248.330 0.905 30 50 BCEA C=C(C)C[C@@H](C)C(=O)Nn1ccc(O)nc1=O 585128759 MXSIIHMHXJXXDL-MRVPVSSYSA-N 237.259 0.621 30 50 BCEA CN(C)/C=N/S(=O)(=O)c1ccc(C#N)cc1 675050764 UPVHUCQYCIBZOU-XYOKQWHBSA-N 237.284 0.837 30 50 BCEA N/C(CN1C(=O)COc2ccccc21)=N/O 12359643 LXJPDXVVCLYIFH-UHFFFAOYSA-N 221.216 0.158 30 50 BCEA in-vitro CN1C(=O)[C@@]2(C#N)C(C)(C)[C@]2(C#N)C1=O 100038133 QXACOEJDBFKIEL-UWVGGRQHSA-N 203.201 0.045 30 50 BCEA O[C@@H]1C[C@@H]2CN/C(=N/Cc3ccccc3)N2C1 1775994124 UYVISZKFDVHUGG-VXGBXAGGSA-N 231.299 0.581 30 50 BCEA CC#CCNC(=O)c1cc(OC)cc(C(=O)O)n1 1875277340 GEHNECXJDJXZKD-UHFFFAOYSA-N 248.238 0.542 30 50 BCEA N#CCCN/N=C1\C(=O)Nc2ccccc21 4342631 FQBYHGJOOIJMSU-UHFFFAOYSA-N 214.228 0.846 30 50 BCEA Oc1ccc(/C=N/c2nnn[nH]2)cc1O 100460866 OFLJFUITCNRSIF-RUDMXATFSA-N 205.177 0.362 30 50 BCEA N#Cc1ccc(C(=O)NC[C@@H]2COCCO2)cn1 218986490 RMTWJMLGTFOKOU-LLVKDONJSA-N 247.254 0.098 30 50 BCEA COCCO[C@H]1CCN(c2cnc(C#N)cn2)C1 275847490 RDMSKPFMKKEUSD-NSHDSACASA-N 248.286 0.590 30 50 BCEA COC(OC)c1ccnc2c(C#N)cnn12 1389985 TUMWGDBOWKKHPL-UHFFFAOYSA-N 218.216 0.892 30 50 BCEA C=CCNC(=O)c1c([N+](=O)[O-])cnn1C 2482050 QREPQPUDYHUNDE-UHFFFAOYSA-N 210.193 0.244 30 50 BCEA C#CCOc1ccc(C(N)=O)cc1OC 6701827 PBJKSOFAIUUIGE-UHFFFAOYSA-N 205.213 0.806 30 50 BCEA N#Cc1ccc(NCCC(N)=O)c(F)c1 37412654 KCBFFWYRUGWXBJ-UHFFFAOYSA-N 207.208 0.985 30 50 BCEA in-vitro N#Cc1cc2n(n1)CCN(C[C@H]1CCOC1)C2 670446025 YJZCKJRNWQQVQS-SNVBAGLBSA-N 232.287 0.607 30 50 BCEA Cc1nc(N2CCO[C@@H]([C@@H](C)O)C2)ccc1C#N 573085440 GJDTWZVOOQNNPL-ZYHUDNBSSA-N 247.298 0.848 30 50 BCEA Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1 169747412 BJMSXWLXFYZHIU-UHFFFAOYSA-N 208.070 0.719 30 50 BCEA CC#CC(=O)Nc1ccc(N(C)C)cc1C(N)=O 801181148 CXCLKVWGSFAEEE-UHFFFAOYSA-N 245.282 0.813 30 50 BCEA O=CCCN1C(=O)c2ccccc2C1=O 1659762 IBSDSIHTMABATG-UHFFFAOYSA-N 203.197 0.872 30 50 BCEA in-vitro C#CCN/C(=N/C)NC[C@@]1(C)CCCO1 195546174 TVUSEUXZXWSHNQ-LLVKDONJSA-N 209.293 0.354 30 50 BCEA N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C12CCCC2 4529281 USIMPDHJLHKMKA-YUMQZZPRSA-N 217.228 0.483 30 50 BCEA COCCOCCOCCOC[C@@H]1CO1 39386611 CBTRJEXEEWVQHL-SNVBAGLBSA-N 220.265 0.081 30 50 BCEA C[C@@H](C#N)N1C[C@@H](C)N(CCO)C[C@H]1C 44124565 RHHGPWPASAXCHJ-HBNTYKKESA-N 211.309 0.285 30 50 BCEA COCCN(C)c1cnc(C#N)cc1C(=O)OC 585132872 CQGNHKIZFXPHRN-UHFFFAOYSA-N 249.270 0.822 30 50 BCEA Cc1cc(C)c(C#N)c(N2CCNCC2)n1 21950331 KDHXNTJQIFXWND-UHFFFAOYSA-N 216.288 0.980 30 50 BCEA in-vitro C=C/C(O)=N/[C@@H]1CCC[C@H]1CNS(C)(=O)=O 328600503 XXQXKOOJCLZLED-DTWKUNHWSA-N 246.332 0.847 30 50 BCEA C[C@]1(CO)C[C@@H](O)CN1Cc1cccc(C#N)c1 585116639 DBIUXBKVCSKCHJ-ZIAGYGMSSA-N 246.310 0.876 30 50 BCEA C#CCN(C[C@@H]1CCCO1)C(=O)C#CC 1875363135 RXBXQNHNFGODIT-NSHDSACASA-N 205.257 0.651 30 50 BCEA CC(C)(c1[nH]ncc1C#N)n1cncn1 4002792 ZFMWTNYPQRJGBK-UHFFFAOYSA-N 202.221 0.656 30 50 BCEA CC1(C)C(CO)=CC(=O)C2=C1SCC(=O)N2 8829762 DNLBWKAXMIGTSS-UHFFFAOYSA-N 239.296 0.589 30 50 BCEA biogenic C/C(=N\NC(N)=S)c1c(O)cc(O)cc1O 29125108 RFXZNFBIYHMCIU-NYYWCZLTSA-N 241.272 0.361 30 50 BCEA CN(C)/C(N)=N/C[C@H](c1ccco1)N(C)C 170906095 CYNZDTJJEKDSME-SECBINFHSA-N 224.308 0.759 30 50 BCEA C=CCCC(=O)OCCc1nncn1C 225855177 XGFFWDLHRKDNQS-UHFFFAOYSA-N 209.249 0.867 30 50 BCEA CN(C)c1noc(Cn2cc(C#N)cn2)n1 332676700 RVROCBRCNXKTMY-UHFFFAOYSA-N 218.220 0.252 30 50 BCEA N#CCNC(=O)c1ccc2n[nH]cc2c1 335931818 PXZUVHZKIWTTSA-UHFFFAOYSA-N 200.201 0.816 30 50 BCEA CC#CC(=O)NC1CN(C(=O)OC(C)(C)C)C1 496192390 CVZPMIMNADFONR-UHFFFAOYSA-N 238.287 0.745 30 50 BCEA CN1CCN(c2cccc(C#N)n2)C[C@H]1CCO 106983587 RNPMCEMJIDGNQB-GFCCVEGCSA-N 246.314 0.456 30 50 BCEA Cn1cc(C#N)cc1C(=O)NC[C@H]1CCCNC1 97602477 IGQHPEOVDVIKKB-JTQLQIEISA-N 246.314 0.626 30 50 BCEA O=C[C@H]1O[C@H](c2ccccc2)OC[C@H]1O 15204225 WGXOIVORNNWRAD-GMTAPVOTSA-N 208.213 0.660 30 50 BCEA C=CC[C@]1(C(=O)NCCCO)CCCN1 888096498 YKGVGOFCAMSVRR-LLVKDONJSA-N 212.293 0.183 30 50 BCEA CC#CC(=O)N(CC1(O)CCC1)C1CC1 1875365884 ZIEDMTUGAGECLW-UHFFFAOYSA-N 207.273 0.916 30 50 BCEA CN/C(=N\OCc1ccccc1)c1nonc1N 15938328 RFOMEEFBOIANOJ-UHFFFAOYSA-N 247.258 0.750 30 50 BCEA N/C(CN1C(=O)c2ccccc2C1=O)=N/O 59596059 QIXPXIOYUGOPQZ-UHFFFAOYSA-N 219.200 0.029 30 50 BCEA N#CC1CN(C(=O)Cn2nc3ccccc3n2)C1 1857690019 RZAGQLVSJXIOSP-UHFFFAOYSA-N 241.254 0.413 30 50 BCEA CC(C)Oc1ccccc1/C=N/n1nnnc1N 297225 YXTVASIGMVEVAH-NTUHNPAUSA-N 246.274 0.925 30 50 BCEA N#CCC(=O)NCCOC(=O)c1ccccc1 6252014 XYBADTXDFVSWTJ-UHFFFAOYSA-N 232.239 0.873 30 50 BCEA C[C@@H]1O[C@H]1C(=O)NCc1ccccc1O 2325892870 LVUGZDYNKYNBJK-OIBJUYFYSA-N 207.229 0.796 30 50 BCEA Cc1c([N+](=O)[O-])c(C)n(C)c(=O)c1C#N 4753554 ZCIBBWZPGAMQBI-UHFFFAOYSA-N 207.189 0.782 30 50 BCEA CC1(C)CC(=O)C(=CNNC(N)=S)C(=O)C1 2080384124 XRRVGGPLXBMOIW-UHFFFAOYSA-N 241.316 0.166 30 50 BCEA O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 3875368 NXFQHRVNIOXGAQ-YCRREMRBSA-N 238.159 0.074 30 50 BCEA fda C=CCNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 101260094 JCWBJQRQAYNXPR-QEYWKRMJSA-N 221.256 0.812 30 50 BCEA Cn1cncc1CCNc1ccc(C#N)nn1 170076116 SDQUNNNUPWNNKD-UHFFFAOYSA-N 228.259 0.736 30 50 BCEA CC#CC[C@H]1NC(=O)[C@@H](Cc2ccco2)NC1=O 1875308119 ZLHFUOXXQKOCMX-GHMZBOCLSA-N 246.266 0.219 30 50 BCEA CS(=O)(=O)N/N=C/c1ccccc1F 431553 WJROPMUVHHDFPI-UXBLZVDNSA-N 216.237 0.709 30 50 BCEA CO[C@H]1CCOC[C@@H]1NC(=O)c1cc(C#N)c[nH]1 1565512070 HLRYEIVTLHEDFQ-QWRGUYRKSA-N 249.270 0.420 30 50 BCEA CC#CC(=O)NC[C@]1(C)CN(C2CCC2)C1=O 1875297407 OXMJGYBVZBDBBW-CYBMUJFWSA-N 234.299 0.527 30 50 BCEA Cc1c(C#N)c(=O)ncn1Cc1ccncc1 1383103 VAJQBFPPDCVVAJ-UHFFFAOYSA-N 226.239 0.867 30 50 BCEA N#Cc1cc(N)ccc1N1CCOCC1 19092379 WJUOUHSBDDDFDL-UHFFFAOYSA-N 203.245 0.977 30 50 BCEA in-vitro CCOC(=O)c1cnn2cc(C#N)cnc12 113654152 XTOABFMABOSUMW-UHFFFAOYSA-N 216.200 0.778 30 50 BCEA COc1ccc(O)c(/C=N/NC2=NCCN2)c1 225439855 HRZRUORCDDRFMP-VGOFMYFVSA-N 234.259 0.284 30 50 BCEA C#C[C@@H](C)N(C)C(=O)NCCS(=O)(=O)CC 241644530 PRNURIJNXAAFRH-SECBINFHSA-N 246.332 0.084 30 50 BCEA Cc1cc(C)n(CC(=O)O)c(=O)c1C#N 5001096 YULVOEPADNJSMK-UHFFFAOYSA-N 206.201 0.421 30 50 BCEA CS(=O)(=O)c1ccc(/C(N)=N/O)cc1 15828502 ASVKDPCGOIIZIN-UHFFFAOYSA-N 214.246 0.185 30 50 BCEA in-vitro CC(=O)OC(C)(C)C#CCN1CCN(C)CC1 19707623 RUJOJSWACJRMTC-UHFFFAOYSA-N 238.331 0.579 30 50 BCEA C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100207971 LBSJYBSYYCKKGS-XKNYDFJKSA-N 203.241 0.980 30 50 BCEA in-vitro COCCN/C(N)=N/Cc1ccccc1OC 170610539 AKXUVMSYKPNUSE-UHFFFAOYSA-N 237.303 0.746 30 50 BCEA C=CCc1c(NCCO)nc(C)[nH]c1=O 8955723 QPDFGWIMGDUFRJ-UHFFFAOYSA-N 209.249 0.211 30 50 BCEA CC#CC(=O)NCc1ncc(N(C)C)cn1 1875366868 QBSJJVLBGUSFLM-UHFFFAOYSA-N 218.260 0.182 30 50 BCEA CC#CC(=O)NCc1ncc2c(n1)CCOC2 1329746177 OCKGLTWACNCGCQ-UHFFFAOYSA-N 231.255 0.189 30 50 BCEA C[C@@H]1O[C@H](C)Cc2c(C(=O)NCC#N)n[nH]c21 1857529072 NRSDOSJCWMZNIX-RQJHMYQMSA-N 234.259 0.685 30 50 BCEA CC#CC(=O)NCCCn1ccnc1C#N 1875376540 ALXGQLRMGBDFIH-UHFFFAOYSA-N 216.244 0.284 30 50 BCEA Cc1cnc(/C(O)=N/[C@H]2CNC(=O)C2)c(O)c1 331207067 PBWKHVHGDCSZNR-SSDOTTSWSA-N 235.243 0.289 30 50 BCEA CC(C)(C)n1cc(C#N)cc1NC(=O)C(N)=O 434830970 LVDAEGOSBNVSPE-UHFFFAOYSA-N 234.259 0.539 30 50 BCEA CCOCCC(=O)N1CCn2nc(C#N)cc2C1 584888247 OHLXZFYKWZFGLF-UHFFFAOYSA-N 248.286 0.524 30 50 BCEA CCOC(=O)c1c(C)nn2c(N)c(C#N)cnc12 4810863 VUEDNRGBAZEDMW-UHFFFAOYSA-N 245.242 0.668 30 50 BCEA CN1CC(=O)OB(C2CCC2)OC(=O)C1 170163171 FRGMPYGRMJGPAV-UHFFFAOYSA-N 211.026 0.061 30 50 BCEA N#Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)c[nH]1 334573808 ZNVXSVXVMFPBOI-WPRPVWTQSA-N 237.234 0.431 30 50 BCEA CCOC(=O)c1ccccc1B1OCCCO1 169747484 WDJJRUITQLOHBH-UHFFFAOYSA-N 234.060 0.995 30 50 BCEA in-vitro N#Cc1ccc(N2C[C@@H](F)C[C@H]2CO)nc1 370391675 SQAVBMYNAJSSGN-UWVGGRQHSA-N 221.235 0.862 30 50 BCEA N#CCC(=O)Nc1ccc(C(=O)NCCO)cc1 1118759537 QDUICYVADSCJNK-UHFFFAOYSA-N 247.254 0.261 30 50 BCEA CCOC(=O)/C(=N/OC)c1csc(N)n1 6656846 POBMBNPEUPDXRS-IZZDOVSWSA-N 229.261 0.639 30 50 BCEA in-vitro O=C1CNC(=O)/C1=C\NCCc1ccc(O)cc1 100352057 KUKFBBOSFRCHDP-XFFZJAGNSA-N 246.266 0.107 30 50 BCEA C#C[C@H](NC(=O)NCCCn1ccnn1)C(C)C 225594125 CAHLISZVNQWZFA-NSHDSACASA-N 249.318 0.625 30 50 BCEA Cc1nc(CNC(=O)N2CCC[C@@H](C#N)C2)n[nH]1 426551408 YVNWKICTQPREQP-VIFPVBQESA-N 248.290 0.558 30 50 BCEA CC1(C)C(/C=N/N)=[N+]([O-])C(C)(C)N1O 436889 RECWZGQVKLHOJZ-BJMVGYQFSA-N 200.242 0.102 30 50 BCEA C=CCNC(=O)C(=O)N[C@H]1CCCC[C@@H]1C 2852556 MBVSRNNUXFGFJE-UWVGGRQHSA-N 224.304 0.984 30 50 BCEA CN(c1cccc(C#N)c1)S(C)(=O)=O 44127084 WQLFHGBMKZUVGX-UHFFFAOYSA-N 210.258 0.954 30 50 BCEA O=C(ON1C(=O)CCC1=O)C1CCOCC1 97952712 NNOVNCLITMBYRW-UHFFFAOYSA-N 227.216 0.020 30 50 BCEA Cc1cc(O)c(C(=O)/C=C/N(C)C)c(=O)o1 100128120 MWWHOYAVFMXZAC-SNAWJCMRSA-N 223.228 0.912 30 50 BCEA CC#CC(=O)NCCN1C(=O)Cc2ccccc21 282622466 BAEZQLMPAXNEAV-UHFFFAOYSA-N 242.278 0.715 30 50 BCEA Cc1cc(N[C@@H]2CNCC[C@@H]2O)nc(C)c1C#N 1565529188 YAJVHFLTGOPZHX-NEPJUHHUSA-N 246.314 0.705 30 50 BCEA N#Cc1ccc(C[C@H](N)CC(=O)O)cc1 2575664 YXRYZOCXTPVLRS-JTQLQIEISA-N 204.229 0.903 30 50 BCEA CC(C)[C@@](C)(O)C#CCN1CCOCC1 19595370 XPAGJVBLZMXNGW-LBPRGKRZSA-N 211.305 0.729 30 50 BCEA CN(C)/C(N)=N/C[C@@H](c1ccco1)N(C)C 170906091 CYNZDTJJEKDSME-VIFPVBQESA-N 224.308 0.759 30 50 BCEA COC[C@@H]1CN(C(=O)CCCC#N)CCO1 330891226 JVUMWSISOWSAIN-JTQLQIEISA-N 226.276 0.554 30 50 BCEA C=CC[C@@]1(C(=O)NCCCO)CCCN1 888096499 YKGVGOFCAMSVRR-NSHDSACASA-N 212.293 0.183 30 50 BCEA N#Cc1nn(-c2cccc(Cl)c2)c(=O)[nH]c1=O 169469 LFHUMQNNLWKIIP-UHFFFAOYSA-N 248.629 0.446 30 50 BCEA Cc1ccc([N+](=O)[O-])cc1/N=C(/N)NC(=N)N 2510658 HCVJMFONRZHXPR-UHFFFAOYSA-N 236.235 0.332 30 50 BCEA in-vitro O=C1[C@@H](/N=C(/O)CO)CN1c1ccc(F)cc1 328587923 JOJDPWVYBIDEDF-VIFPVBQESA-N 238.218 0.490 30 50 BCEA CC#CC(=O)N[C@](C)(CO)COc1ccccc1 1875370593 VBGTZCADLYWCSU-CQSZACIVSA-N 247.294 0.956 30 50 BCEA CC/C(C)=N/N=C1\NC(=O)[C@H](CC(=O)O)S1 5482076 DFIQZUIFUUDGGC-KJEDMFHHSA-N 243.288 0.835 30 50 BCEA CN(C)CCCCCCNC(=O)/C=N\O 16671008 ZGQDIUFPYYFSGU-XFXZXTDPSA-N 215.297 0.685 30 50 BCEA CC#CC(=O)NCCN1CCOC[C@H]1CC 874706368 OSXXMOYAFWMGPF-LLVKDONJSA-N 224.304 0.237 30 50 BCEA COC(=O)C#CCN1C(=O)c2ccccc2C1=O 2835875 KTKGRKAEYPQKRM-UHFFFAOYSA-N 243.218 0.459 30 50 BCEA C=CCn1c(CN2CCOCC2)n[nH]c1=S 12379114 LSPPFVSMIDCFDI-UHFFFAOYSA-N 240.332 0.959 30 50 BCEA COC(=O)NC(=NCl)NC(=O)OC 98042895 PCUVYBUDIWDLNI-UHFFFAOYSA-N 209.589 0.208 30 50 BCEA in-vitro C[C@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@@H](CO)O1 190829152 RPDVNBXJJMGUIO-WPRPVWTQSA-N 249.270 0.108 30 50 BCEA C#CCN/C(=N/C)NC[C@]1(C)CCCO1 195546175 TVUSEUXZXWSHNQ-NSHDSACASA-N 209.293 0.354 30 50 BCEA CC[C@@]1(O)CCCN(c2nc(=N)c(C#N)c[nH]2)C1 670452585 PJVQYHJQISAZPQ-GFCCVEGCSA-N 247.302 0.502 30 50 BCEA O=C(O)COc1ccccc1/C=N\n1cnnc1 229042 YKAFQSJTOCVZAS-RZNTYIFUSA-N 246.226 0.624 30 50 BCEA O=C(/C=N\O)NCCCNCc1ccccc1 5010189 FBIXIBNZQZNANN-GDNBJRDFSA-N 235.287 0.743 30 50 BCEA C=C[C@@H]1CCCC[N+]12CCS(=O)(=O)CC2 1615610473 HSHIZCXUEFGWPF-LLVKDONJSA-N 230.353 0.970 30 50 BCEA N#Cc1ccc(C(=O)On2ccccc2=O)cc1 43214877 PRSMGWIYNPDHHA-UHFFFAOYSA-N 240.218 0.989 30 50 BCEA C#CCNC(=O)c1ccc(N(C)C[C@H](C)O)nc1 189504534 YFHLXOWWMBISAN-JTQLQIEISA-N 247.298 0.262 30 50 BCEA O=C1CN(N=Cc2ccco2)C(=S)N1 252679195 JHEPFRZAJCEWOZ-UHFFFAOYSA-N 209.230 0.330 30 50 BCEA C#CC[C@@H](CO)NC(=O)c1cccc(OC)c1 408517165 ANJVQHMXAHPAAX-NSHDSACASA-N 233.267 0.809 30 50 BCEA CC1(C)OB(c2ccc(CO)nc2)OC1(C)C 169746273 XFCRCZYNRQHVDP-UHFFFAOYSA-N 235.092 0.873 30 50 BCEA Cn1cc(/C=N/n2ccccc2=O)cn1 1875257311 GDFLHKWOASBCKW-KPKJPENVSA-N 202.217 0.464 30 50 BCEA C[C@@H]1CN([C@H](C)C#N)[C@H](C)CN1CCO 257358026 RHHGPWPASAXCHJ-GMTAPVOTSA-N 211.309 0.285 30 50 BCEA CC#CC(=O)NCC(F)(F)C1(O)CCOCC1 1875367520 KHJQWKAADWTFCD-UHFFFAOYSA-N 247.241 0.303 30 50 BCEA O=C1C=CC(=O)[C@@H]2CC=C[C@@H](C(=O)O)[C@@H]12 17313505 HMHYLJXNGHJBJD-PJKMHFRUSA-N 206.197 0.588 30 50 BCEA CS(=O)(=O)CCNc1ccc(C#N)nc1 131892980 YVHGXLUDNQFCLL-UHFFFAOYSA-N 225.273 0.410 30 50 BCEA CC/C=C/B1OC(=O)CN(C)CC(=O)O1 169794869 VYHBJTPGBOGZLT-SNAWJCMRSA-N 211.026 0.012 30 50 BCEA N#CC1(C(=O)N[C@H](CO)CCF)CCCC1 593861157 DZESQHFERVYRSK-VIFPVBQESA-N 228.267 0.907 30 50 BCEA N#C[C@@H]1COCCN1C(=O)C1[C@H]2CCC[C@H]12 227324278 ROUIPYVFGSAVCH-UTLUCORTSA-N 220.272 0.783 30 50 BCEA Cc1cc(C#N)c(NCC[C@H](O)CO)nc1C 584888003 WKXKKZDYDRTZTC-NSHDSACASA-N 235.287 0.725 30 50 BCEA C=C(CCC(=O)OC)C(=O)N[C@H](CO)C(C)C 1151319674 KDYKFOLHQOIQIV-SNVBAGLBSA-N 243.303 0.629 30 50 BCEA N#CCCN(CCC#N)C(=O)[C@@H]1CCCO1 2853397 UYBVGURSEDDZGI-JTQLQIEISA-N 221.260 0.821 30 50 BCEA C=CC/N=C(\N)NCc1cccc(N(C)C)n1 170690544 JKECPKSLZAYSID-UHFFFAOYSA-N 233.319 0.738 30 50 BCEA C#CC[C@@H](NC(=O)C[C@@H]1CCCCO1)C(=O)O 149824140 IDMCRTSWFWJFHL-VHSXEESVSA-N 239.271 0.538 30 50 BCEA CCO[C@@H]1C[C@@](O)(CNC(=O)CC#N)C1(C)C 191759065 PIQXHKUSKRZROR-BXKDBHETSA-N 240.303 0.582 30 50 BCEA N#CCCN1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 299744821 QBIXPOCKHYUCPI-RNFRBKRXSA-N 235.209 0.496 30 50 BCEA Cc1ccc(C(=O)/C=C2\NCCNC2=O)cc1 95398222 ZPDFMQNMOLKHDS-FLIBITNWSA-N 230.267 0.781 30 50 BCEA Cc1nn(CC(=O)NCC(C)C)cc1C#N 331264917 PBZUTWGBSMKSFH-UHFFFAOYSA-N 220.276 0.835 30 50 BCEA CC#CC(=O)N[C@@H]1CCC[C@@H]1C(=O)NC 801179833 FPJDUYFTJCTDQT-DTWKUNHWSA-N 208.261 0.041 30 50 BCEA CC#CC(=O)NCC(C)(C)n1cccn1 912624485 SWCGVQUIAILBQV-UHFFFAOYSA-N 205.261 0.758 30 50 BCEA COC(=O)C1(C=O)CCC(OC)(OC)CC1 1772575849 VIWMBUKKTIHFCC-UHFFFAOYSA-N 230.260 0.908 30 50 BCEA CCOC(=O)C[C@H](C=O)C(=O)OCC 2048745 LHHLYOVYBZWIGM-SSDOTTSWSA-N 202.206 0.318 30 50 BCEA in-vitro CCc1nnc(N/N=C\c2ccco2)n1N 4954431 BXBVVCRGNPKDMT-WDZFZDKYSA-N 220.236 0.593 30 50 BCEA CC(C)C[C@H](C#N)CN1CC[C@@H](C(N)=O)C1 583651365 LSMNIIGVGNQMAM-GHMZBOCLSA-N 223.320 0.979 30 50 BCEA Cc1cc(CN(C)/C(O)=N/c2ncn[nH]2)on1 23232160 OXGWWSGUQVUPAJ-UHFFFAOYSA-N 236.235 0.779 30 50 BCEA C#C[C@@H]1COCCN1C(=O)c1ccncc1F 491632739 HZDNEDJLMJTJLP-SECBINFHSA-N 234.230 0.695 30 50 BCEA C#CC(=O)N[C@@H](C)c1ccc2c(c1)NC(=O)CO2 1775995836 BGXSUUXNTAIBEC-QMMMGPOBSA-N 244.250 0.828 30 50 BCEA CC[C@@](C)(S)[C@@H](NC(C)=O)C(=O)O 4558445 CQDYZFQNPRLEAK-POYBYMJQSA-N 205.279 0.674 30 50 BCEA CN(C)/C=C1\CCn2cnc(=O)c(C#N)c21 55466499 BFALTIZOESQQHO-SOFGYWHQSA-N 216.244 0.421 30 50 BCEA O=C(O)/C(=N\O)c1cn2ccccc2n1 4955786 UZRRSNNNAOQSPU-FLIBITNWSA-N 205.173 0.597 30 50 BCEA COc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 169747356 NPIOFBGJGBMTRC-UHFFFAOYSA-N 236.080 0.784 30 50 BCEA in-vitro C#CCN(C)CC(=O)Nc1nccs1 170611962 FOWNTUXPQDFWAB-UHFFFAOYSA-N 209.274 0.647 30 50 BCEA CCC[C@@H](CN=c1nc(N)c(C#N)c[nH]1)N(C)C 584901360 SYJOETGUSJXZHX-JTQLQIEISA-N 248.334 0.495 30 50 BCEA C=CCN1C(=O)[C@@H](CCC(=O)O)NC1=S 308408 RHUKJPGKFXOINC-ZCFIWIBFSA-N 228.273 0.123 30 50 BCEA in-vitro CC[N+](CC)(CC)S(=O)(=O)/N=C(\O)OC 4521663 YSHOWEKUVWPFNR-UHFFFAOYSA-O 239.317 0.668 30 50 BCEA in-vitro N=C(N)N/C(N)=N/c1cc(F)ccc1F 16159427 UGSSGIDDHDXNNR-UHFFFAOYSA-N 213.191 0.394 30 50 BCEA N#Cc1ccccc1C(=O)N1CCOC[C@H](O)C1 77375642 VDJUHGGJHMGNTD-LLVKDONJSA-N 246.266 0.392 30 50 BCEA CCOC(=O)CN/C=C\C(=O)C(F)(F)F 100218866 VESXYTGRKBVBQB-ARJAWSKDSA-N 225.166 0.784 30 50 BCEA N#Cc1cncc(CN2CCNCC2)c1 260194366 PJQGWWSQAUPAQJ-UHFFFAOYSA-N 202.261 0.358 30 50 BCEA C=CCS(=O)(=O)NC(=O)[C@H]1CCCOCC1 408478972 FEXHFGCKZUSHKX-VIFPVBQESA-N 247.316 0.435 30 50 BCEA COC(=O)CCC(=O)N(C)c1ccc(C#N)nc1 593275570 DOPVGHSSWFWADN-UHFFFAOYSA-N 247.254 0.869 30 50 BCEA C=CCN1CC[C@@H](n2cnc3nccnc32)C1=O 918396838 NVRLWFSPTQQHEW-SECBINFHSA-N 243.270 0.786 30 50 BCEA N#Cc1cccnc1N1CC(NC2COC2)C1 1616034629 QQBUFEIKOXSLEW-UHFFFAOYSA-N 230.271 0.130 30 50 BCEA CCCO[C@H]1NC(=N[N+](=O)[O-])N[C@@H]1OCCC 2925231 IKJFTRORFYIHPY-HTQZYQBOSA-N 246.267 0.232 30 50 BCEA N/C(=N\O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 221629446 UYTXDUUVMWZNCC-SNVBAGLBSA-N 233.271 0.782 30 50 BCEA C=CCOC(=O)N[C@@H](CCCCO)C(=O)O 2540490 KOOKENROFNHCNM-QMMMGPOBSA-N 231.248 0.514 30 50 BCEA biogenic COc1cccc(OC)c1C(=O)NCC#N 2874859 QUBPBJXFNFPKGG-UHFFFAOYSA-N 220.228 0.957 30 50 BCEA C=CCOC(=O)NCCOCCOCC(=O)O 90750712 GZUMQFWPHYKWCZ-UHFFFAOYSA-N 247.247 0.016 30 50 BCEA C#CCN1CCC([C@H](O)c2nccn2C)CC1 269736234 ZWIPEFSANBMVFZ-LBPRGKRZSA-N 233.315 0.799 30 50 BCEA