smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#CCCn1cnc2c(=S)[nH]cnc21 2327904 PMERKZFUHYVPRN-UHFFFAOYSA-N 205.246 1.403 30 40 BDEB [N-]=[N+]=Nc1nc2ccccc2n1CCO 59568775 NVOUPCBMCHZGCR-UHFFFAOYSA-N 203.205 1.970 30 40 BDEB CC(C)NC(=O)COc1ccc(C#N)cc1 5392342 DOZPSZRTCNYQLR-UHFFFAOYSA-N 218.256 1.462 30 40 BDEB C=CCN1CCn2c(nnc2C(C)C)C1 69773544 XKCBPQGFHRXZKP-UHFFFAOYSA-N 206.293 1.403 30 40 BDEB C=CCO[P@@](=O)(N1C[C@@H]1C)N1C[C@H]1C 301054383 BFSYZSHJSDNTEO-NYCOTXHASA-N 216.221 1.705 30 40 BDEB OCC#Cc1ccc(Br)c(F)c1 536950830 LXFPKVXAEMGWIM-UHFFFAOYSA-N 229.048 1.932 30 40 BDEB CC(C)(C#N)N(O)/C=C\[N+](=O)C(C)(C)C#N 33352388 YSAYOFRERIKGBE-WAYWQWQTSA-N 223.256 1.532 30 40 BDEB C=CCn1cc(CN2CCC[C@@H](O)C2)c(C)n1 72397828 NRVSAGHDWDPLET-CYBMUJFWSA-N 235.331 1.334 30 40 BDEB CCCn1c(C#N)cc(N)c1OCCOC 225875727 UPXPPACUVYNAAL-UHFFFAOYSA-N 223.276 1.377 30 40 BDEB Cc1cc(Cl)cc2c1NC(=O)/C2=N\O 95929486 ZTVAASYZJFJHDR-UHFFFAOYSA-N 210.620 1.779 30 40 BDEB CCn1cc(N[C@@H](C)C(=O)N(C)CCC#N)cn1 97377389 SJZGMOJYOAGHDF-JTQLQIEISA-N 249.318 1.075 30 40 BDEB C#CCNC(=O)CNc1nc2ccccc2s1 50932562 YNHQQBGSCBDILD-UHFFFAOYSA-N 245.307 1.458 30 40 BDEB CN(C)c1ccc([C@@H]2CNC[C@H]2C#N)cc1 259802742 NTSHXXPKQIWHED-YPMHNXCESA-N 215.300 1.579 30 40 BDEB N#Cc1ccccc1CN1CCC[C@@H](N)C1 41028810 UMPGXWIAFSBUSD-CYBMUJFWSA-N 215.300 1.481 30 40 BDEB in-vitro N#Cc1cccc(N2CCCC[C@H]2CC(N)=O)n1 91016961 YNEICBPVKOANLW-NSHDSACASA-N 244.298 1.188 30 40 BDEB C=CCSc1nc2ncc(C(C)=O)c(C)n2n1 13640236 PYGYOBQNHLCPDM-UHFFFAOYSA-N 248.311 1.913 30 40 BDEB FC(F)Oc1ccccc1/C=N/n1cnnc1 3181191 FGUMFIYJTUILSD-PJQLUOCWSA-N 238.197 1.762 30 40 BDEB Cc1ccc2nc(SCC#N)nc(=O)n2c1 4503703 VERLNWMGUZXOLE-UHFFFAOYSA-N 232.268 1.014 30 40 BDEB C(=N/n1cnnc1)\c1cccn1-c1ccccc1 573111 WPZGPTBFWCPEAW-CXUHLZMHSA-N 237.266 1.951 30 40 BDEB N#Cc1cnc(Nc2ccc(F)cc2)nc1N 160015 ZPXPWUGKFXUHQJ-UHFFFAOYSA-N 229.218 1.813 30 40 BDEB OC(O)C(F)(F)C(F)(F)C(F)(F)C(F)F 2530887 KRINSNOCFBDHGC-UHFFFAOYSA-N 248.069 1.468 30 40 BDEB C#Cc1cccc(NC(=O)CC(=O)O)c1 50916235 BNULHEBXFQGNKP-UHFFFAOYSA-N 203.197 1.081 30 40 BDEB C#CCNC(=O)COc1cccc2ccccc12 10218331 MQWFKMWCRVUTEI-UHFFFAOYSA-N 239.274 1.968 30 40 BDEB CNC(=S)N/N=C/c1ccc(F)cc1F 3305667 WHLWTTBECNSAIP-WLRTZDKTSA-N 229.255 1.393 30 40 BDEB C=CCNC(=O)[C@@H]1CCCCN1CCC 69445281 RJOXLESVEXWBGP-NSHDSACASA-N 210.321 1.553 30 40 BDEB C=C(Cl)CN1CCCN(CC)CC1 69531384 OLHCBUTYMNWGJO-UHFFFAOYSA-N 202.729 1.767 30 40 BDEB C=CCNC(=O)c1cnn(C)c1-n1cccc1 4324163 XFTSETNWJQUEJD-UHFFFAOYSA-N 230.271 1.127 30 40 BDEB C=C(C)[C@H]1CC[C@](C)(NCCO)/C(=N/O)C1 4475273 BVVVQIVXMMNBRM-GDXGKLBOSA-N 226.320 1.533 30 40 BDEB N#CCCCSc1n[nH]c(=O)n1C1CC1 8503873 VUZIRMJVXXUPAU-UHFFFAOYSA-N 224.289 1.302 30 40 BDEB C=C1C[C@@H](NC(=O)OC(C)(C)C)[C@H](C(=O)O)C1 115071296 XDCPEAITKWRVEB-RKDXNWHRSA-N 241.287 1.931 30 40 BDEB C=CCN(CC=C)[C@H](CNC(=N)N)C(C)C 69950823 GHKQMWCKOUPNNL-LLVKDONJSA-N 224.352 1.168 30 40 BDEB N#Cc1ncn(-c2ccccc2Cl)c1N 62721724 IKOJMPCFHOMFQH-UHFFFAOYSA-N 218.647 1.980 30 40 BDEB COCc1cc(C)c(C#N)c(N(C)C)n1 19939801 GEWRSCJSABSIEM-UHFFFAOYSA-N 205.261 1.474 30 40 BDEB C=CC[C@@H](C)[C@H](C)NCC(=O)NCC(C)C 97037705 XOIOGBVBDKZIFH-NEPJUHHUSA-N 226.364 1.949 30 40 BDEB CN(C)c1cc(C#N)c(Br)cn1 91366359 RUJLDMYMIQIFMQ-UHFFFAOYSA-N 226.077 1.782 30 40 BDEB C=CCN(CC(=O)O)C(=O)Cc1ccsc1 86138080 CXWZZVTVUHHDIE-UHFFFAOYSA-N 239.296 1.390 30 40 BDEB Cn1nnnc1S/C=C/C(=O)c1ccccc1 6816850 PBQMMLPLCQFABW-BQYQJAHWSA-N 246.295 1.699 30 40 BDEB C#CCn1c(=O)n(C2CC2)c(=O)c2ccccc21 1775968963 ZXSVCMBGJXRWAO-UHFFFAOYSA-N 240.262 1.131 30 40 BDEB CC(C)(C)N1CC(Oc2cnccc2C#N)C1 585652750 VFKPJOUYBRBMBQ-UHFFFAOYSA-N 231.299 1.815 30 40 BDEB CN(CC#N)[C@H](CCO)c1ccccc1 78947754 IEGBRTFKWZUNLU-GFCCVEGCSA-N 204.273 1.565 30 40 BDEB CC(C)NC(=O)[C@@H](C)Oc1cccc(C#N)c1 8332919 ZWZMDQPCENIEOK-SNVBAGLBSA-N 232.283 1.850 30 40 BDEB C[C@H](OC[C@H]1CO1)[C@@H]1COc2ccccc2O1 22113834 JZEPVDSEIKKIGE-KWBADKCTSA-N 236.267 1.630 30 40 BDEB CN1CCC[C@H](C=O)[C@H]1c1cccnc1 110754787 KVAYLFGLTIJXOZ-VXGBXAGGSA-N 204.273 1.663 30 40 BDEB C[C@H]1CCCN(c2c(N)cc(C#N)n2C)C1 225865587 XDXCTFUOSIMWMJ-VIFPVBQESA-N 218.304 1.715 30 40 BDEB C#Cc1ccc(CN2CCN(CC)CC2)cc1 226076985 JEZCZUJKWYMVNA-UHFFFAOYSA-N 228.339 1.805 30 40 BDEB N#Cc1cc(N)ncc1N1CCCCC1=O 199747713 QKIDFLJVGWXAQM-UHFFFAOYSA-N 216.244 1.052 30 40 BDEB Cc1ccc(N2C[C@H](/C(N)=N/O)CC2=O)cc1 96026328 RWQXDSGSLPYQOC-SECBINFHSA-N 233.271 1.094 30 40 BDEB C=C(Br)CN(C)c1cnn(C)c1 97011872 JARIWYZBJJZITM-UHFFFAOYSA-N 230.109 1.765 30 40 BDEB Cc1nc(C(=O)Nc2ccccn2)ccc1C#N 32818070 CTBXTAOLRQFHQO-UHFFFAOYSA-N 238.250 1.909 30 40 BDEB N#Cc1ccc(Br)c(F)n1 306703719 MXRWXNAMHZMHSF-UHFFFAOYSA-N 200.998 1.855 30 40 BDEB CC1(C)[C@H]2C(=O)N(C[C@@H]3CO3)C(=O)[C@@]3(C)CC[C@@]213 5706006 OSHDZHWWMWQUSS-HFOBELJZSA-N 249.310 1.197 30 40 BDEB Cc1cc(C#N)ccc1C(=O)N1CCC[C@@H]1CO 154061620 BBUPNHVMPNLDLO-GFCCVEGCSA-N 244.294 1.464 30 40 BDEB C#CCNC(=O)c1ccc2ccccc2n1 41634817 RNKKOHPECQBQPT-UHFFFAOYSA-N 210.236 1.598 30 40 BDEB CC(=O)C(=NNc1ccc(C#N)cc1)C(C)=O 173874 ONMPWAUXMPCBSP-UHFFFAOYSA-N 229.239 1.504 30 40 BDEB CC(=O)CC(=O)Nc1cccc(C#N)c1 564217 IMJOMFHQXKVTAV-UHFFFAOYSA-N 202.213 1.476 30 40 BDEB Cc1c(C(=O)NCC#N)c(=O)[nH]c2ccccc12 79018229 KGIFJCZQUFTLSQ-UHFFFAOYSA-N 241.250 1.090 30 40 BDEB CCCC(=O)NC1=CC(=O)c2ccccc2C1=O 1717528 VSKRRHFLFGUIFO-UHFFFAOYSA-N 243.262 1.866 30 40 BDEB CCCC(CCC)C(=O)ON1C(=O)CCC1=O 103641491 AFRDVJDFNRKYIK-UHFFFAOYSA-N 241.287 1.810 30 40 BDEB Cc1cc(C(=O)O)nn1-c1cccc(C#N)c1 48042382 RZIKVFGCJNRAHX-UHFFFAOYSA-N 227.223 1.751 30 40 BDEB in-vitro CC(C)CNS(=O)(=O)c1ccc(C#N)cc1 7375527 JEKHWMYOOYINTH-UHFFFAOYSA-N 238.312 1.493 30 40 BDEB CCCc1nn(CCCCC#N)c(=O)o1 89960540 QVZKJLLLCGVXJS-UHFFFAOYSA-N 209.249 1.483 30 40 BDEB N#Cc1cccc(CN(C(=O)CN)C2CC2)c1 79420871 YLDUFAUEVMGINU-UHFFFAOYSA-N 229.283 1.008 30 40 BDEB COCCn1nc(C(C)C)c(C#N)c1N 225837584 HNPOWIOANXUWSI-UHFFFAOYSA-N 208.265 1.107 30 40 BDEB CCN1CCN(c2ccc(NC)cc2C#N)CC1 226280108 RSXWIWYRLWTVBZ-UHFFFAOYSA-N 244.342 1.742 30 40 BDEB C#CCNC(=O)C1=Cc2ccccc2OC1 12978808 PPPFBEDMFQLCSS-UHFFFAOYSA-N 213.236 1.212 30 40 BDEB C=CCNC(=O)CN(CC)Cc1ccccc1 48615633 WHIBRYSJAFBSDA-UHFFFAOYSA-N 232.327 1.811 30 40 BDEB N#CC1(c2ccccn2)CCC(=O)CC1 66055234 RYGXCMJMVYJVGM-UHFFFAOYSA-N 200.241 1.986 30 40 BDEB N#C[C@@H]1C(=O)N=C(N2CCCC2)NC12CCCC2 14608370 GDYMKXWKPMDVRT-SNVBAGLBSA-N 246.314 1.021 30 40 BDEB Cc1cccn2cc(CC(=O)N[C@H](C)C#N)nc12 96403269 WGDFILKKOAGKIQ-SNVBAGLBSA-N 242.282 1.214 30 40 BDEB Cc1nnc(N2CC[C@@H](N(C)C)C2)c(C#N)c1C 71140024 CYMVWJNYYYPHOL-LLVKDONJSA-N 245.330 1.105 30 40 BDEB C=CCNc1nc2ccccn2c(=O)c1C=O 19702747 CFFSOMVZWYPUFP-UHFFFAOYSA-N 229.239 1.105 30 40 BDEB Cc1nc(O)c(Br)cc1C#N 95097587 MBXZGOJTKAEFBE-UHFFFAOYSA-N 213.034 1.730 30 40 BDEB in-vitro Cc1nc(N)c(C#N)c(N2CCCCC2)n1 70451492 SCDDJSFBJYJYOP-UHFFFAOYSA-N 217.276 1.229 30 40 BDEB N#C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 44903970 IACAYKZJTOEXEO-MRVPVSSYSA-N 213.240 1.335 30 40 BDEB F[C@H](C(F)(F)F)C(F)(F)OC[C@@H]1CO1 80440371 JMOAWAFFKGTPJU-IUYQGCFVSA-N 224.100 1.895 30 40 BDEB N#Cc1c(F)c(F)c(C(=O)O)c(F)c1F 136842576 ZJQYQPPPUBJOER-UHFFFAOYSA-N 219.093 1.813 30 40 BDEB COc1ccccc1/C=C(/C(C)=O)[N+](=O)[O-] 95704722 CBINOWHQFCFRSF-YFHOEESVSA-N 221.212 1.902 30 40 BDEB C/C(=N\CCO)c1cc2ccccc2oc1=O 13407000 AIRZOMOIABOHFO-NTEUORMPSA-N 231.251 1.594 30 40 BDEB CC(=O)Nc1ccc(C(=O)/C=C/C(=O)O)c(O)c1 1726539 WDUPEMPZLGOLRG-SNAWJCMRSA-N 249.222 1.174 30 40 BDEB COc1ccc(/N=C2/NC(=O)[C@@H](C)S2)cc1 7276992 UEWVWRMOBQYTPZ-SSDOTTSWSA-N 236.296 1.934 30 40 BDEB N#CCC(=O)c1cccc(-n2ccnc2)c1 1857793959 FDTFZVSJPVTTFF-UHFFFAOYSA-N 211.224 1.969 30 40 BDEB C(=N\N=C\c1ccccn1)\c1cccnc1 4995108 VZJYNHKJKDXCLF-CKOAPEAFSA-N 210.240 1.930 30 40 BDEB C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2598030 LQIMZUPFMSNHTM-QMMMGPOBSA-N 229.276 1.931 30 40 BDEB C=C(C)[C@H]1CC(NC(C)=O)=C(C(C)=O)C1 517455 ISNFTCQSWVZKNA-SNVBAGLBSA-N 207.273 1.952 30 40 BDEB biogenic CCOC(=O)COc1ccc(C#N)cc1OCC 2759880 JVVJZSMEJQBRBV-UHFFFAOYSA-N 249.266 1.899 30 40 BDEB N#C[C@H](CN1CCCCC1)[C@@H](O)c1ccncc1 58159403 QKFZJZAHLCIWJM-KGLIPLIRSA-N 245.326 1.741 30 40 BDEB CCN(CC#N)CCC(=O)NC1CCCCC1 69871611 LILVPPBTJKZXSE-UHFFFAOYSA-N 237.347 1.671 30 40 BDEB N#Cc1cc(F)ccc1N1CCC[C@@H](C(=O)O)C1 15443578 KTEZCPOWVJAFMP-SECBINFHSA-N 248.257 1.998 30 40 BDEB N#Cc1cccc(C(=O)NCC2CC2)c1 19514692 XNZAMOSLLQWITM-UHFFFAOYSA-N 200.241 1.698 30 40 BDEB N#C[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 19934703 JUDGQLZUYWJUAJ-NSHDSACASA-N 246.266 1.312 30 40 BDEB C#CCNc1ncnc2nc(SC)sc12 97049832 BDOWEEDVQOADGA-UHFFFAOYSA-N 236.325 1.853 30 40 BDEB CCc1ccccc1C(=O)N[C@](C)(C#N)COC 95975764 LJPXAMKNEYTXKT-CQSZACIVSA-N 246.310 1.907 30 40 BDEB C[C@H](O)CNC(=O)N(C)c1cccc(C#N)c1 95964309 IHHXVMXDJPUMPT-VIFPVBQESA-N 233.271 1.085 30 40 BDEB CCS(=O)(=O)[C@H]1C[C@@H](C)[C@@](C#N)(COC)C1 217450411 NVUTWDVUSHYDFB-VWYCJHECSA-N 245.344 1.376 30 40 BDEB CC1(C)[C@]2(C)CC[C@@]1(C(=O)NO)C[C@@H]2O 217593178 ICEUUZZLXOWAFH-XROYCOCOSA-N 213.277 1.069 30 40 BDEB COCCOc1cc(O)c(C#N)cc1Cl 72226010 BREJIUHKOFGTQR-UHFFFAOYSA-N 227.647 1.942 30 40 BDEB N#CCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 227149471 RZCBPGSKEPOKJG-UHFFFAOYSA-N 247.170 1.445 30 40 BDEB CCS(=O)(=O)CC1(C#N)CCCC1 96532066 CFOAOTBGJLHHON-UHFFFAOYSA-N 201.291 1.505 30 40 BDEB C=CCNC(=O)N[C@H](CCOC)C(C)(C)C 252489717 JYFIJLDAWKNACC-SNVBAGLBSA-N 228.336 1.923 30 40 BDEB CC/N=C(\NCC)NCCN1CCCCC1 195529788 QTAGIFHQXAAREI-UHFFFAOYSA-N 226.368 1.047 30 40 BDEB N#C[C@H]1C(=O)NC(=O)CC12CCCCC2 4742720 JUSPBXZYLXJDRU-QMMMGPOBSA-N 206.245 1.123 30 40 BDEB N#CCOC(=O)CCNc1ccccc1[N+](=O)[O-] 11310707 NAHHQICLKZNVGH-UHFFFAOYSA-N 249.226 1.464 30 40 BDEB COC(=O)/C(=C/Nc1ccccc1)C(C)=O 104188240 GHJUCBFRHGDREQ-DHZHZOJOSA-N 219.240 1.744 30 40 BDEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(O)[C@@H]2C(=O)O 103708227 DZXZRKNGUCWZFE-HFJPGXAFSA-N 227.260 1.114 30 40 BDEB O=C(NCC#Cc1ccccc1)c1cnccn1 13019857 LNGIRSKSHIFCAP-UHFFFAOYSA-N 237.262 1.258 30 40 BDEB N#Cc1cc2ccccc2nc1N1CCOCC1 19801466 WXAWDTQQKRYPIM-UHFFFAOYSA-N 239.278 1.943 30 40 BDEB N#CC1(NC(=O)CN2CCCC2)CCCC1 7786053 YUXXQYYFBAXZNC-UHFFFAOYSA-N 221.304 1.035 30 40 BDEB CCOC[C@]1(C#N)CC[C@H](S(C)(=O)=O)C1 217934946 RMNKCSKJEJOUNC-VHSXEESVSA-N 231.317 1.130 30 40 BDEB CC(C)c1ccc(/C=N\NC(N)=S)cc1 32311575 GCIARVDJUYGSFQ-QPEQYQDCSA-N 221.329 1.977 30 40 BDEB COc1cc(C#N)cc(CC#N)c1OC 44369465 DLRJIYVQNVULQF-UHFFFAOYSA-N 202.213 1.642 30 40 BDEB Fc1cccc(F)c1COC[C@H]1CO1 95096200 KIEFVVHADCCIPS-ZETCQYMHSA-N 200.184 1.880 30 40 BDEB CN(C)/C(N)=N/CCC[C@H]1CCCCO1 97376786 IITMRFXAOOMVLP-SNVBAGLBSA-N 213.325 1.212 30 40 BDEB CC(C)OC(=O)COc1ccc(C=NO)cc1 254406003 JIQRFTAJSVHYRA-UHFFFAOYSA-N 237.255 1.825 30 40 BDEB Cc1cc(CN2CCC(C#N)CC2)on1 57880230 IASZRBPVUFSZEC-UHFFFAOYSA-N 205.261 1.719 30 40 BDEB C#C[C@H](C)OC(=O)c1cc(NC(C)=O)ccc1F 78046512 RAHDZGVNQYAUDG-QMMMGPOBSA-N 249.241 1.963 30 40 BDEB CC[C@H]1CN(CCCC#N)CCN1C[C@H](C)O 106906714 PPMRQOXIQLAMKQ-STQMWFEESA-N 239.363 1.067 30 40 BDEB CCN(C=O)c1cccc(C(=O)/C=C/N(C)C)c1 142964496 MKWALYKLPYTWFD-CMDGGOBGSA-N 246.310 1.927 30 40 BDEB in-vitro Cc1nnc(N2CCC[C@@H](CO)C2)c(C#N)c1C 40217318 VJNFGSFMTROONE-LLVKDONJSA-N 246.314 1.174 30 40 BDEB C[C@H](C#N)Sc1nnnn1C1CCCC1 40468486 HHQVIQBXQVBXTD-SSDOTTSWSA-N 223.305 1.792 30 40 BDEB C=C(C)[C@@](C)(O)C#CC#C[C@](C)(O)C(=C)C 3161346 JUVSIRBVIVBQIZ-KBPBESRZSA-N 218.296 1.647 30 40 BDEB COC(=O)[C@H](CCC#N)C(=O)C(C)(C)C 74941919 OBAIUDWEBDTTHB-MRVPVSSYSA-N 211.261 1.695 30 40 BDEB in-vitro C#CCOc1ccccc1OC[C@@H]1CO1 39299116 OCDHRUIARWXIBR-JTQLQIEISA-N 204.225 1.476 30 40 BDEB CN1C(=O)CS/C1=C/C(=O)C(C)(C)C 32626645 MFJKQOSKZHFFRG-WEVVVXLNSA-N 213.302 1.648 30 40 BDEB COC(=O)C#Cc1ccc(N(C)C)cc1 70835418 PINABRITSLCSRI-UHFFFAOYSA-N 203.241 1.277 30 40 BDEB c1cc2c(cc1COC[C@H]1CO1)CCO2 95096174 XBGGTGDUFXXHSO-NSHDSACASA-N 206.241 1.537 30 40 BDEB N#Cc1ncccc1N[C@@H]1C=C[C@H](CO)C1 278730127 PUOGPMSSBSGCHB-VHSXEESVSA-N 215.256 1.302 30 40 BDEB NC(=O)ON=C1CCN(Cc2ccccc2)CC1 5954560 OTTJCLRRNYGLSC-UHFFFAOYSA-N 247.298 1.734 30 40 BDEB C=CCNC(=O)C(=O)Nc1ccc(F)cc1F 4583667 OVACXHJEZPDTHQ-UHFFFAOYSA-N 240.209 1.206 30 40 BDEB CCOC(=O)C(=O)/C=C/Nc1cccc(OC)c1 100206639 VSUNXCVURZSUJJ-BQYQJAHWSA-N 249.266 1.753 30 40 BDEB CN(CCC#N)C(=O)Nc1cccc([N+](=O)[O-])c1 20547009 MSPRGYRHXWNLNT-UHFFFAOYSA-N 248.242 1.972 30 40 BDEB COc1ccc(/C(=N\O)C(C)=O)cc1OC 104160732 VTZUTXOYHXRDHA-QXMHVHEDSA-N 223.228 1.471 30 40 BDEB N#Cc1cnn(-c2ccc(Cl)cc2)n1 62710060 SPWRCPVKSDIYRN-UHFFFAOYSA-N 204.620 1.792 30 40 BDEB C=CCN1C(=O)[C@H](C)C[C@@H](CCC)C1=O 2287083 NBBIETPHPGKNJW-NXEZZACHSA-N 209.289 1.984 30 40 BDEB N#CC[C@H](O)COc1ccc(Cl)cc1 4343584 LCRZUPUZVGGZJD-VIFPVBQESA-N 211.648 1.993 30 40 BDEB CCn1ncc2c1NC(=O)[C@H](C#N)C21CCCC1 9428910 KPYMLFMBHJPWBK-VIFPVBQESA-N 244.298 1.807 30 40 BDEB CC[C@@H](N/C(N)=N\[N+](=O)[O-])c1ccccc1 34130412 VRWKMGQQEIMNQA-SECBINFHSA-N 222.248 1.234 30 40 BDEB CCCN(CC#N)C[C@H](O)COC(C)(C)C 71910877 ONILTHCJEXUTMF-NSHDSACASA-N 228.336 1.398 30 40 BDEB C#CCOC(=O)c1cc(Cl)cc2n[nH]nc12 73633950 NYQHZCAMKHIAKU-UHFFFAOYSA-N 235.630 1.401 30 40 BDEB Cc1cc(C)c2c(c1)/C(=N/O)C(=O)N2C 46084951 KWQNIPSHXAKMFI-XFXZXTDPSA-N 204.229 1.458 30 40 BDEB C[C@H]1CCCN(CCC/N=C(/N)NC2CC2)C1 225528555 PFELNKPOEPKHJH-NSHDSACASA-N 238.379 1.175 30 40 BDEB Cc1cc(C)n(C[C@H](C#N)CCC#N)n1 191385184 KIXYIIJZYOQDFH-NSHDSACASA-N 202.261 1.944 30 40 BDEB N#Cc1ccccc1[C@@H]1NC2(CCC2)NC1=O 90568104 ZSUXXSXUSAHYAS-NSHDSACASA-N 227.267 1.199 30 40 BDEB COCCC(=O)Nc1cc(C#N)ccc1O 96450060 YFHBRNCVEPOVMH-UHFFFAOYSA-N 220.228 1.239 30 40 BDEB CNc1nn(-c2cccc([N+](=O)[O-])c2)nc1C#N 256046543 GMOUKPKHWPXAQY-UHFFFAOYSA-N 244.214 1.089 30 40 BDEB CC(=O)/C(=C\N(C)C)C(=O)OC(C)(C)C 83310988 KJFFPNCTSYAOCU-VQHVLOKHSA-N 213.277 1.363 30 40 BDEB in-vitro N#Cc1nn(-c2ccccc2)nc1/C=C/C(=O)O 369518 VSTBEMGLFFTZEA-VOTSOKGWSA-N 240.222 1.237 30 40 BDEB N/C(Cc1cccc(Br)c1)=N\O 19280487 XCQACIIZCQFPRV-UHFFFAOYSA-N 229.077 1.738 30 40 BDEB in-vitro C#C[C@](C)(O)CCc1ccc2c(c1)OCO2 34295 UNPRNWNZUHAPPW-ZDUSSCGKSA-N 218.252 1.732 30 40 BDEB CN[C@@](C)(C#N)Cn1cc(Br)cn1 45207026 XYWRAIXRQSEARV-QMMMGPOBSA-N 243.108 1.147 30 40 BDEB in-vitro N#Cc1ccccc1CN1CCCC[C@H]1C(N)=O 40465850 RMPOKWFBVZIZLV-ZDUSSCGKSA-N 243.310 1.398 30 40 BDEB COc1ccc(-c2nc(C#N)c(NN)o2)cc1 34633385 DGVKLUPMKNFVDT-UHFFFAOYSA-N 230.227 1.507 30 40 BDEB COC(=O)N1CCc2c(sc(N)c2C#N)C1 56900949 LNJVOOSPCNMFET-UHFFFAOYSA-N 237.284 1.326 30 40 BDEB Cc1nc2nc(SCC#N)nn2c(C)c1C 3619055 QIWMTPDXFYURHS-UHFFFAOYSA-N 233.300 1.665 30 40 BDEB N#CCSc1ccc(C(=O)N2CCCC2)cn1 48299153 XMKSJBTVBGRLFU-UHFFFAOYSA-N 247.323 1.933 30 40 BDEB C[C@@H](CC(=O)O)CC(=O)Nc1ccc(C#N)cc1 4691264 GLYNVMFRDBZYAJ-SECBINFHSA-N 246.266 1.998 30 40 BDEB C[C@H]1CNCCN1CCCCCCC#N 67799284 MAVOZJJJGVNXOK-LBPRGKRZSA-N 209.337 1.754 30 40 BDEB CC(C)N(CCO)Cc1cccc(C#N)c1 49857630 WTNIJVIBNAMCHX-UHFFFAOYSA-N 218.300 1.761 30 40 BDEB C=CCCC(=O)N1CC(N2C[C@@H]3CCC[C@H]3C2)C1 1888856629 MFORPIITZYTFFZ-STQMWFEESA-N 248.370 1.895 30 40 BDEB C=CCNc1ncc([N+](=O)[O-])c(NCC=C)n1 5000443 LPWMWNYIWFEMHA-UHFFFAOYSA-N 235.247 1.581 30 40 BDEB Cc1ccc(-n2nc(C#N)c(=O)nc2C)cc1 5274199 UANDBSUPHSKVPJ-UHFFFAOYSA-N 226.239 1.116 30 40 BDEB CCOC(=O)c1ccc(NC(=O)/C=N/O)cc1 12390146 ZNSCOZPQUDQAEG-KPKJPENVSA-N 236.227 1.262 30 40 BDEB CC1=Nc2ncnn2[C@H](c2ccccc2)/C1=N\O 13124455 SSMHTWAOMRASFS-FFCYNSPCSA-N 241.254 1.804 30 40 BDEB C[C@](O)(C#CC#C[C@](C)(O)C1CC1)C1CC1 226795929 HOIYIRQHOGSNER-KBPBESRZSA-N 218.296 1.315 30 40 BDEB C=CCNC(=O)c1noc2c1CCCC2 20161034 VVHLRSKIGFDNNB-UHFFFAOYSA-N 206.245 1.469 30 40 BDEB CC(C)(O)C#Cc1ccc(C(=O)O)s1 4299336 KQYYVOWGEQQGGW-UHFFFAOYSA-N 210.254 1.569 30 40 BDEB in-vitro CC1=N/C(=C/c2ccccc2OCC#N)C(=O)O1 408815545 HYOBGEACCSYPBX-DHZHZOJOSA-N 242.234 1.905 30 40 BDEB C=CCN[C@@H](C)c1cccc(-n2cnnn2)c1 19875929 ONTTTYYKYGXRPD-JTQLQIEISA-N 229.287 1.499 30 40 BDEB in-vitro C=C1CCCN(S(=O)(=O)c2cccnc2)C1 145961215 UWESQQSWMMWYAN-UHFFFAOYSA-N 238.312 1.422 30 40 BDEB C/N=C1/S/C(=C/c2ccc(O)cc2)C(=O)N1C 408928649 CWDCQYJGAYMEJY-KVAQXVMESA-N 248.307 1.924 30 40 BDEB CC(C)[C@H](N)C(=O)N(C)Cc1ccccc1C#N 79420357 FDENOZJENAHVCE-ZDUSSCGKSA-N 245.326 1.500 30 40 BDEB N#CCC(=O)Nc1ccc(CC(=O)O)cc1 72333511 COWSGBXZWVOPNF-UHFFFAOYSA-N 218.212 1.166 30 40 BDEB N#Cc1c(Br)cccc1NN 79058123 XLGREABJOLPKDE-UHFFFAOYSA-N 212.050 1.606 30 40 BDEB C#CCOc1c(C=O)cc(F)cc1[N+](=O)[O-] 225271307 CHRSYPIKBQLHLL-UHFFFAOYSA-N 223.159 1.558 30 40 BDEB C=CCOC(=O)[C@@H](CC(=O)O)c1ccccc1 96179327 CMNDWLHGOLOEAA-NSHDSACASA-N 234.251 1.974 30 40 BDEB C#CCOC(=O)c1cc2nc(C)ccc2o1 75128327 AMQYGVDCCUPAIQ-UHFFFAOYSA-N 215.208 1.926 30 40 BDEB O=C(/C(=N/O)[n+]1ccccc1)c1ccccc1 16891682 BYKANLNCKKOYBQ-UHFFFAOYSA-O 227.243 1.493 30 40 BDEB N#C[C@H](c1ccc(F)cc1)N1CCNCC1 19230080 PWCPUKJSYSOSNG-GFCCVEGCSA-N 219.263 1.296 30 40 BDEB in-vitro CCN(CC)CC#C[C@H](C)OC[C@@H](C)O 3040286 AKZXGHFAFMEPSO-NEPJUHHUSA-N 213.321 1.118 30 40 BDEB C=CCNC(=O)CCn1c(=O)oc2ccccc21 4121521 RDJOPJFYIFHCRV-UHFFFAOYSA-N 246.266 1.287 30 40 BDEB COc1ncccc1NC(=O)CSCC#N 49058103 NXUODNMSCQPWOF-UHFFFAOYSA-N 237.284 1.285 30 40 BDEB CC(=O)c1csc(NC(=O)C(C)(C)C#N)n1 71971751 JZFUDMNHRYGCME-UHFFFAOYSA-N 237.284 1.834 30 40 BDEB COC(=O)C#Cc1ccc(OC)c(F)c1 70834946 VUALISPDRDQEIQ-UHFFFAOYSA-N 208.188 1.359 30 40 BDEB C=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 95616692 XWAFVZGCUNQYNV-UWVGGRQHSA-N 227.304 1.790 30 40 BDEB CC1(C)OB(c2ccc3nccn3n2)OC1(C)C 217985733 VZFBCTYFSMFHSR-UHFFFAOYSA-N 245.091 1.029 30 40 BDEB N/C(=N\[N+](=O)[O-])Nc1ccc(Cl)cc1 5785473 FKORGJFCAMBSIT-UHFFFAOYSA-N 214.612 1.258 30 40 BDEB C[C@H]1CCc2nc(O)c(C#N)c(C#N)c2C1 36559015 WEVHQPWPTNEESX-ZETCQYMHSA-N 213.240 1.655 30 40 BDEB O=[N+]([O-])c1ccccc1/C=C\C=N\n1cnnc1 28349910 NYSKTVRREGDPSR-QBAARWIOSA-N 243.226 1.734 30 40 BDEB N#CCCNC(=O)CN1CCC[C@@H]2CCCC[C@@H]21 40473962 TXDDMPNPIMTGPM-STQMWFEESA-N 249.358 1.671 30 40 BDEB CCOC(=O)c1c(N)c(C#N)cn1C(C)C 4473365 RWVVNYFENHLLPA-UHFFFAOYSA-N 221.260 1.700 30 40 BDEB C=CCNC(=O)N[C@H](C)Cc1ccc(O)cc1 65589715 VKXHFFDNDDVWOB-SNVBAGLBSA-N 234.299 1.808 30 40 BDEB C=CCNC(=O)CN1C[C@H]2CCC[C@H]2C1 153233043 NLFCAVRFIAJDEP-PHIMTYICSA-N 208.305 1.021 30 40 BDEB C#CCNC(=O)Nc1cccc(C(C)=O)c1 47937778 WRDOECVIHQHQTH-UHFFFAOYSA-N 216.240 1.644 30 40 BDEB CN/C(N)=N/CCC1Cc2ccccc2C1 95974963 CXTCCJBCOOXOJJ-UHFFFAOYSA-N 217.316 1.326 30 40 BDEB CC(C)Oc1ccc(C(=O)NC[C@H]2CO2)cc1 95097062 LJNGBCDUBOHEFZ-LBPRGKRZSA-N 235.283 1.602 30 40 BDEB C=CCC[C@H](O)CN1CCC[C@H](C)[C@H]1CO 230177102 YPBAZLVAFLAQDD-RWMBFGLXSA-N 227.348 1.406 30 40 BDEB N#CCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 98181719 KSBLQNRAZKRDRB-UHFFFAOYSA-N 207.145 1.569 30 40 BDEB CC1(C)OB([C@@]23CCNC[C@H]2C3)OC1(C)C 1535542747 XEFVCHBBSUAOBT-BXKDBHETSA-N 223.125 1.832 30 40 BDEB C=C(C)B1OB(C(=C)C)OB(C(=C)C)O1 169810204 OJYZIILYVVPSKH-UHFFFAOYSA-N 203.652 1.860 30 40 BDEB C[C@@]1(CNc2nccnc2C#N)CCOC1 79089919 KPTGOXPTYMYDHZ-NSHDSACASA-N 218.260 1.187 30 40 BDEB CNC(=NC[C@H]1Cc2ccccc21)NC 252495056 OLTSWARMLLAOIQ-SNVBAGLBSA-N 203.289 1.121 30 40 BDEB N#CC(C#N)C(C#N)(C#N)[C@@H]1CCCCC1=O 69923 HVJYEOWROHMUMJ-SNVBAGLBSA-N 226.239 1.443 30 40 BDEB N#CCn1nc(C2CC2)n(-c2ccccc2)c1=O 75165349 XFOHCXZVOPRYET-UHFFFAOYSA-N 240.266 1.435 30 40 BDEB N#Cc1ccccc1C(=O)N1CCC(N)CC1 67801139 HADASMFVCVQEGI-UHFFFAOYSA-N 229.283 1.122 30 40 BDEB SCC(CS)(CS)CS 4362877 MTZVWTOVHGKLOX-UHFFFAOYSA-N 200.419 1.692 30 40 BDEB CC(C)(C)NS(=O)(=O)c1cccc(C#N)c1 7308636 KIMFKUPIAGWQPK-UHFFFAOYSA-N 238.312 1.635 30 40 BDEB Cc1occc1C(=O)[C@@H](C#N)C(=O)NC1CC1 103504773 AZLUUGGOPFNNPC-SNVBAGLBSA-N 232.239 1.189 30 40 BDEB C#CCNC(=O)CN(C)CC1CCCCC1 44000000 FVXPIARQXURDAB-UHFFFAOYSA-N 222.332 1.248 30 40 BDEB C=CCNc1ccc(N)cc1C(=O)NC1CC1 225455497 IYNIJXDVXWRKOP-UHFFFAOYSA-N 231.299 1.759 30 40 BDEB CC1=C[C@H]2C=C[C@H]3C[C@@H](OS(C)(=O)=O)[C@H]1[C@H]23 45070792 GIANXRWUNDVYDF-CSYMLDBXSA-N 240.324 1.729 30 40 BDEB C=CC[C@@H](CC)NC(=O)NC[C@H](C)C#N 252478527 AOYVAUOXTDAHFL-NXEZZACHSA-N 209.293 1.800 30 40 BDEB NCCCCC/C(=N/O)c1cccnc1 6744307 ALMIUERKHARDGM-KAMYIIQDSA-N 207.277 1.779 30 40 BDEB CCO/C=N\c1c(C#N)c(CC#N)nn1C 104187788 GUBGJPASYMZTAY-QPEQYQDCSA-N 217.232 1.054 30 40 BDEB Cn1ccnc1C/C(=N\O)C(F)(F)F 17144004 FWIBPIDJCSZHIQ-LFYBBSHMSA-N 207.155 1.355 30 40 BDEB N#Cc1cccc(NC(=O)N[C@@H]2CCCNC2)c1 71397218 CBJJTPXAFSCQEG-GFCCVEGCSA-N 244.298 1.432 30 40 BDEB NC(N)=Nc1nc2ccc(Cl)cc2o1 223750888 JKWBBBHWLUOBPY-UHFFFAOYSA-N 210.624 1.386 30 40 BDEB CCSc1nc(O)c(C#N)c(SC)n1 95115653 KVYDAPNLZFJITI-UHFFFAOYSA-N 227.314 1.888 30 40 BDEB C=CCN1C(=O)CCc2cc(O)ccc21 145491956 FDAHSSKMIADGCB-UHFFFAOYSA-N 203.241 1.857 30 40 BDEB CC(C)(CO)n1c(N)nc2cccc(C#N)c21 675082322 YJAOXCZCHXMIBK-UHFFFAOYSA-N 230.271 1.218 30 40 BDEB COc1cc(C#N)c(OC)c2c1OCO2 14988566 USZUVPNYVSWLNE-UHFFFAOYSA-N 207.185 1.304 30 40 BDEB C=CCN1C(=O)NC(=O)[C@@H](c2ccccc2)C1=O 1563717 JURRXBKKSGGYFV-SNVBAGLBSA-N 244.250 1.035 30 40 BDEB CC(C)=NOC(=O)c1ccccc1C(=O)O 6317806 ACTLNBMVYKBXFT-UHFFFAOYSA-N 221.212 1.937 30 40 BDEB C#CCSc1nc2ccccc2c(=O)n1OC 2406637 SRLLMTAWJJBZDF-UHFFFAOYSA-N 246.291 1.180 30 40 BDEB O=C1CCCC(O)=C1I 59367698 FEFGOJAUQXBSDP-UHFFFAOYSA-N 238.024 1.944 30 40 BDEB C=CCNC(=O)[C@H](C)N1C[C@@H](C)C[C@@H](C)C1 52635496 SOOIGJOETXGTAK-TUAOUCFPSA-N 224.348 1.655 30 40 BDEB C=C1C[C@H](NC(=O)OC(C)(C)C)[C@H](C(=O)O)C1 27442201 XDCPEAITKWRVEB-BDAKNGLRSA-N 241.287 1.931 30 40 BDEB CC(=O)c1cccc(OCC(=O)N(C)CC#N)c1 69592666 IYLRPTATSOBUFG-UHFFFAOYSA-N 246.266 1.250 30 40 BDEB OC1(C#CCN2CCOCC2)CCCCC1 19300588 PSAGJNPXKWASPI-UHFFFAOYSA-N 223.316 1.017 30 40 BDEB Cc1cc(C)n(Cc2ccc(/C(N)=N\O)cc2)n1 19513702 FLXMRQWCFCQYBZ-UHFFFAOYSA-N 244.298 1.643 30 40 BDEB in-vitro CC1CCC2(CC1)NC(=O)N(CCC#N)C2=O 9336220 GCBRDTJMKNQUAW-UHFFFAOYSA-N 235.287 1.401 30 40 BDEB C=CCOC(=O)c1n[nH]c(=O)c2ccccc12 9476922 SHCDZVRENXYIRS-UHFFFAOYSA-N 230.223 1.266 30 40 BDEB C#CCNC(=O)COc1ccc(F)c(Cl)c1 9951287 DIBQLLRXCYPFQI-UHFFFAOYSA-N 241.649 1.607 30 40 BDEB CCc1c(C#N)c(N)nc(SC)c1C#N 34838798 NSOTVSYDTCDPPM-UHFFFAOYSA-N 218.285 1.691 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1ccc(F)cc1 218536045 CVQBLZMYQAVSTF-OUAUKWLOSA-N 239.271 1.476 30 40 BDEB C=CCN1CCN(C(=O)NC2CCCC2)CC1 13328423 MHDQJIFNOZJJRQ-UHFFFAOYSA-N 237.347 1.442 30 40 BDEB C=CCOCCOCC[C@@H]1CCCNC1 42772077 ZTTYMHOSDOTOOS-LBPRGKRZSA-N 213.321 1.595 30 40 BDEB C=CCC[C@H](O)CN1CCC[C@H]([C@@H](C)O)C1 230171989 JZDDUWCUHABRTD-AGIUHOORSA-N 227.348 1.406 30 40 BDEB N#Cc1ccc(N2CCC(F)(F)C2)cn1 313292183 LEYZXEKAOGCXPM-UHFFFAOYSA-N 209.199 1.799 30 40 BDEB COC1=C(N(C)C)C(=O)c2ccccc2C1=O 1710913 INECGZCXHSPBCY-UHFFFAOYSA-N 231.251 1.485 30 40 BDEB O=C(O)c1ccc(/N=C\C(=C\O)[N+](=O)[O-])cc1 104157180 UOLZXAWDNSWALY-JBBYZQPISA-N 236.183 1.763 30 40 BDEB N#Cc1ccc(O[C@@H]2CCCNC2)cc1 12359900 KMBKWCFPFFJUPE-GFCCVEGCSA-N 202.257 1.689 30 40 BDEB C1CC(OC[C@H]2CO2)CCC1OC[C@H]1CO1 114476636 UIUBDTHCAMOZSM-QQFIATSDSA-N 228.288 1.128 30 40 BDEB N#Cc1ccnc(N[C@@H]2CCC[C@H]2O)c1 287370029 QMCHXGCJGRYEBL-NXEZZACHSA-N 203.245 1.279 30 40 BDEB N#Cc1cc(Br)cnc1NN 84194141 NPAGRRYEWXSNOE-UHFFFAOYSA-N 213.038 1.001 30 40 BDEB Cc1cnc(C(=O)N(CCC#N)CCC#N)cn1 49377438 QBXDAYVKGCFRGZ-UHFFFAOYSA-N 243.270 1.055 30 40 BDEB Cc1ccc(Cc2nn(C)c(N)c2C#N)cc1 225829176 NADAENZMWVVTBB-UHFFFAOYSA-N 226.283 1.773 30 40 BDEB CC(=O)N1CCN(CCCC#N)C(C)(C)C1 95986104 HZGWUXZXBFQGKE-UHFFFAOYSA-N 223.320 1.233 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@]2(CO2)[C@H](F)C1 953091142 SALYLZTXVZGSGT-KCJUWKMLSA-N 231.267 1.734 30 40 BDEB COC(=O)/C(C#N)=N\Nc1cc(C)ccc1O 4526088 NPGVJMGEBWLHSY-ZROIWOOFSA-N 233.227 1.165 30 40 BDEB COC(=S)N/N=C/c1ccccc1OC 5527544 HMAIHQUTGKAYFU-YRNVUSSQSA-N 224.285 1.550 30 40 BDEB N#Cc1ccccc1CN1CCC[C@H]1C(N)=O 20294760 YSNZQEINUOQUDU-LBPRGKRZSA-N 229.283 1.008 30 40 BDEB in-vitro CC(=O)/C=C1/Nc2ccccc2OC1=O 100086930 WEAVOYWFPUXBBO-RMKNXTFCSA-N 203.197 1.490 30 40 BDEB Cc1ccc(/C=N/c2nnc[nH]2)c(O)c1 296537 RAHXQOCRYJIVQG-VZUCSPMQSA-N 202.217 1.569 30 40 BDEB C#CCNC(=O)c1cnn(-c2ccccc2)c1 32747946 BNBKALRRXNRECI-UHFFFAOYSA-N 225.251 1.235 30 40 BDEB N#CC1(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)CCOCC1 104320497 USFNJTUUSJVKBZ-SDDRHHMPSA-N 246.310 1.388 30 40 BDEB C[C@H](C#N)CN(C)C(=O)NC1CCCC1 40549137 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30 40 BDEB CCOc1nc(SCC)nc(N)c1C#N 223701607 LZMRLCZTFTUPNU-UHFFFAOYSA-N 224.289 1.441 30 40 BDEB CCNC(=NCc1cnc(C)s1)NCC 161550952 XEIUTRMADZZYSL-UHFFFAOYSA-N 226.349 1.527 30 40 BDEB C=CCN1CCOC[C@H]1c1[nH]ncc1C 257256968 KNPABKBXJWRCLJ-JTQLQIEISA-N 207.277 1.277 30 40 BDEB N#Cc1ccccc1CC1(O)CCOCC1 261335900 CCUKDWHFVBXWQP-UHFFFAOYSA-N 217.268 1.642 30 40 BDEB C=C1[C@@](C)(CCC(=O)O)[C@H]2CC[C@@]1(C(N)=O)C2 575602552 SYUGGHLFIXZYSZ-ZWKOPEQDSA-N 237.299 1.699 30 40 BDEB NC[C@H](O)C(F)(F)C(F)(F)C(F)(F)F 5411243 ZEEMDIXYCUOCAK-REOHCLBHSA-N 229.095 1.139 30 40 BDEB CN(C)C[C@@H](C#N)[C@@H](O)c1ccccc1 20283221 WCZVTQMRUOZDCR-NEPJUHHUSA-N 204.273 1.421 30 40 BDEB in-vitro COC(=O)/C(=C/Nc1ccc(O)cc1)[N+](=O)[O-] 100470558 SUEIXMUFXZZWAK-TWGQIWQCSA-N 238.199 1.095 30 40 BDEB C=CCNc1nccc(OCC2CC2)n1 40449141 IVCFEQHHZOIHQG-UHFFFAOYSA-N 205.261 1.863 30 40 BDEB N#C[C@@H](C(=O)C1CCCCC1)C(N)=S 36636012 DKHVKRAXKBRIAJ-QMMMGPOBSA-N 210.302 1.562 30 40 BDEB C[C@@H](NC(=O)CC#N)[C@H]1C[C@@H]2CC[C@@H]1C2 100157727 LFQOMKVFNXQTFL-GWOFURMSSA-N 206.289 1.841 30 40 BDEB C#CCN/C(=N/CC)N1CCC(OCC)CC1 83866912 QOQRPBPRIZETQX-UHFFFAOYSA-N 237.347 1.086 30 40 BDEB CC[C@@H](CC#N)NC(=O)Cc1cccnc1 97140562 AFWJMHFUYQCMAI-NSHDSACASA-N 217.272 1.433 30 40 BDEB COc1cc(/C=C\[N+](=O)[O-])ccc1OCC#N 33547069 CGZMWOHNAQGTEF-XQRVVYSFSA-N 234.211 1.845 30 40 BDEB N#Cc1ccccc1C(=O)NC1CCNCC1 67801101 KWGSHHSLADHGKZ-UHFFFAOYSA-N 229.283 1.040 30 40 BDEB CCOC(=O)[C@](C)(C#N)c1ccccc1[N+](=O)[O-] 3847647 YNGPNYQUVYTDNW-GFCCVEGCSA-N 248.238 1.939 30 40 BDEB biogenic CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)C1(C#N)C#N 218007139 GPCHJLRHZSSXFG-GHMZBOCLSA-N 246.291 1.231 30 40 BDEB CC[C@@H](NC(=O)C1(C#N)CCCC1)C(=O)OC 84371935 ZEOHQIKHEUQRIG-SECBINFHSA-N 238.287 1.138 30 40 BDEB C[C@@H](CC#N)N(C)C(=O)c1ccnc(N(C)C)c1 78421117 ISYYXTLTNFYAJM-JTQLQIEISA-N 246.314 1.522 30 40 BDEB N#CC1(c2ncccc2Cl)CC(=O)C1 1776011131 SYMXORUOTANFLD-UHFFFAOYSA-N 206.632 1.859 30 40 BDEB CN(C)/C=N/C(=O)c1ccc(F)cc1F 116687101 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CXMGXRKWVVHHQW-LBPRGKRZSA-N 227.267 1.878 30 40 BDEB C#C[C@@H](C)OC(=O)c1cc(NC(C)=O)ccc1F 78046513 RAHDZGVNQYAUDG-MRVPVSSYSA-N 249.241 1.963 30 40 BDEB N#Cc1ccccc1N1CCC[C@@H](C(=O)O)C1 15443101 DPCRZOIVBBSRNW-LLVKDONJSA-N 230.267 1.859 30 40 BDEB CC1(C)CC(=O)C(=NNc2cccnc2)C(=O)C1 350929 VZSGTIASMGKBQG-UHFFFAOYSA-N 245.282 1.808 30 40 BDEB Cc1occc1C(=O)[C@H](C#N)C(=O)NC1CC1 103504777 AZLUUGGOPFNNPC-JTQLQIEISA-N 232.239 1.189 30 40 BDEB C=CCNc1c(N)c(=O)oc2ccccc12 2024239 RLDWFCMRONAARE-UHFFFAOYSA-N 216.240 1.973 30 40 BDEB C#CCN1CCN(CCOc2ccccc2)CC1 60463103 MSVJDYJTNVMKAC-UHFFFAOYSA-N 244.338 1.316 30 40 BDEB Cn1cc(NC(=O)c2ccc(C#N)cc2)cn1 35238338 ZVPXNESAPFVFDM-UHFFFAOYSA-N 226.239 1.544 30 40 BDEB Cn1cnnc1SCc1ccc(C#N)cc1 3264229 QHKLSHIFWYJFFL-UHFFFAOYSA-N 230.296 1.979 30 40 BDEB N#Cc1ncn(CC(=O)c2ccccc2F)n1 14143152 JQOJCZMZRITTOG-UHFFFAOYSA-N 230.202 1.172 30 40 BDEB C#CCN(CC1CC1)C(=O)NCc1ccco1 97021012 NECMVRVOQMPNEN-UHFFFAOYSA-N 232.283 1.834 30 40 BDEB C#Cc1cccc(NC(=O)CSC)c1 25158232 ZVGMIHHCTVEHIB-UHFFFAOYSA-N 205.282 1.969 30 40 BDEB COC(=O)[C@@H](C#N)c1ccccc1[N+](=O)[O-] 161440 NSMXJMPKVCIXCH-QMMMGPOBSA-N 220.184 1.375 30 40 BDEB biogenic,in-vitro C[C@@H]1CN(c2ccc(C#N)cc2N)C[C@@H](C)O1 35674167 OWZZICLOCFFEKU-NXEZZACHSA-N 231.299 1.754 30 40 BDEB COC[C@@H](C)Oc1c(N)cc(C#N)n1C(C)C 225876891 GOZBFHBZZVLHNH-SECBINFHSA-N 237.303 1.937 30 40 BDEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2CC1CC1 96056526 OMRYFKVJICJKSY-CHWSQXEVSA-N 234.343 1.648 30 40 BDEB N#C[C@@H]1CNC[C@@H]1c1ccc2c(c1)OCO2 259846029 QXIMYRMWGKAGJF-NXEZZACHSA-N 216.240 1.242 30 40 BDEB N#Cc1ccc(NCC(=O)NC2CSC2)cc1 585140895 MFCTZGYFSYXBAO-UHFFFAOYSA-N 247.323 1.202 30 40 BDEB C=C(C)C1(CCCCC)C(=O)NC(=O)NC1=O 1714806 BTBGGZFIDRCXTC-UHFFFAOYSA-N 238.287 1.495 30 40 BDEB O=C1[C@@H](c2ccccc2)[C@H]2C=C[C@H](C2)N1O 4809099 RIMKUYAISOWOOS-TUAOUCFPSA-N 215.252 1.946 30 40 BDEB COCCNC(=S)Nc1ccc(CC#N)cc1 7369105 NIIPSZMWCZPNDG-UHFFFAOYSA-N 249.339 1.685 30 40 BDEB CCCCNC(=O)[C@@H]1CC[C@@H](C)N(CC#N)C1 58363853 ADPGTEMPIBHIAM-VXGBXAGGSA-N 237.347 1.527 30 40 BDEB COc1cc(C#N)c(OC)c([N+](=O)[O-])c1 57340021 DMOKCEWSXXSCFB-UHFFFAOYSA-N 208.173 1.484 30 40 BDEB C/N=C(\NC)NC[C@@H](c1cccs1)N(C)C 58112182 VDMXIQNDWMRXCB-VIFPVBQESA-N 240.376 1.146 30 40 BDEB CC(C)(C)C(=O)Nc1cccc(/C=N/O)n1 118150912 FJVOTXBQLNVXMY-KPKJPENVSA-N 221.260 1.874 30 40 BDEB N#CCC[C@@]12CCC(=O)N1Cc1occc1C2=O 62702374 UATNUGLZWGXOGK-ZDUSSCGKSA-N 244.250 1.641 30 40 BDEB C=CCN1CCN(C(=O)c2c(C)noc2C)CC1 13323091 ZVMFVVJDHPAFAB-UHFFFAOYSA-N 249.314 1.235 30 40 BDEB C[C@@H](NC=C1C(=O)c2ccccc2C1=O)C(=O)O 18175797 XFMURDSDWDIRDM-SSDOTTSWSA-N 245.234 1.012 30 40 BDEB CCN(CCNC(=O)c1cc(C#N)c[nH]1)C1CC1 72312162 DXKPTMKWAJWLIW-UHFFFAOYSA-N 246.314 1.100 30 40 BDEB C#CCCOC(=O)c1cccc(C(=O)NC)c1 76872446 XEFRFOKVPITOQL-UHFFFAOYSA-N 231.251 1.226 30 40 BDEB C#CCOC[C@H](O)CNC(C)(C)CC(C)(C)C 96305983 LMQPIYCHWASZDZ-GFCCVEGCSA-N 241.375 1.802 30 40 BDEB O=CC1(CN2CCOCC2)CCCCC1 51175276 YDSAEIKJWRAUJK-UHFFFAOYSA-N 211.305 1.468 30 40 BDEB in-vitro O=[N+]([O-])c1ccc(/C=N/N2CCOCC2)s1 1735152 DZATWMZTHMRCOI-JXMROGBWSA-N 241.272 1.322 30 40 BDEB N#Cc1ccc(CN[C@H]2CC[C@@H]2O)c(F)c1 585298505 WDLWYBNOUZWDJZ-RYUDHWBXSA-N 220.247 1.310 30 40 BDEB COC(=O)c1nn(-c2ccc(C)cc2)cc1C#N 386425 MTCLBCJTBZBKPD-UHFFFAOYSA-N 241.250 1.839 30 40 BDEB CC(C)(/C=N/O)/[N+]([O-])=C/c1ccc(F)cc1 300040 PWEKAJNMPACSGD-PUCXRGNASA-N 224.235 1.994 30 40 BDEB CO[C@H]1C=C(Br)C(=O)[C@H](C)O1 1566116 SZEBFBITOQGJBK-UJURSFKZSA-N 221.050 1.226 30 40 BDEB CC(=O)Nc1ccc2c(c1)N(O)C(=O)C2(C)C 1578228 MWSDZCIEFKRSOE-UHFFFAOYSA-N 234.255 1.658 30 40 BDEB C=CCNC(=O)c1cnn2c(C)cc(C)nc12 2730715 DUFVDRHMMZCYGV-UHFFFAOYSA-N 230.271 1.262 30 40 BDEB CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12 100488484 LLPBUXODFQZPFH-UHFFFAOYSA-N 241.246 1.319 30 40 BDEB C/N=C(/NC)NCCCN(C)C1CCCCC1 69418696 IWZHTROBZCZSHD-UHFFFAOYSA-N 240.395 1.436 30 40 BDEB CCOC(=O)C(=O)c1ccc(F)c(C#N)c1 75865743 QNJPUDZNWBSRKY-UHFFFAOYSA-N 221.187 1.443 30 40 BDEB Cc1cccc(-n2cc(C#N)c(O)nc2=O)c1 39370146 URXIHGUUWCLENJ-UHFFFAOYSA-N 227.223 1.118 30 40 BDEB CC(C)(C)OC(=O)N[C@H]1C=CC[C@H]1C=O 72481757 DFWCPSQTLJYIBQ-IUCAKERBSA-N 211.261 1.655 30 40 BDEB NC(N)=NC(=O)Nc1cccc(Cl)c1 33868269 UAHKADJDKZZDAK-UHFFFAOYSA-N 212.640 1.145 30 40 BDEB Cc1cc(C)c(S(=O)(=O)CC#N)c(C)c1 20223231 LDKITTFGGLFMDQ-UHFFFAOYSA-N 223.297 1.909 30 40 BDEB CC[C@@](C)(C#N)NC(=O)c1cccc(C#N)c1 40357807 PVVQMRFPSGFVRJ-ZDUSSCGKSA-N 227.267 1.980 30 40 BDEB Cc1ccc(C(=O)/C=C2/NCCN(C)C2=O)cc1 100251377 KSTKBIKZMQMAMQ-FMIVXFBMSA-N 244.294 1.123 30 40 BDEB Cc1nc(COc2ccc(C#N)cc2)no1 20253715 LATPOFREOWYORS-UHFFFAOYSA-N 215.212 1.829 30 40 BDEB Cc1cc(NN=C2C(=O)CC(C)(C)CC2=O)no1 143019 OBGPOXFWUIKVTD-UHFFFAOYSA-N 249.270 1.709 30 40 BDEB C#CCNC(=O)CSCc1cccs1 40460964 BIORTONTHNYDRA-UHFFFAOYSA-N 225.338 1.731 30 40 BDEB O=C1CCCC(=O)C1=NNc1cccc(F)c1 108160142 OEYOGYJVESRPHM-UHFFFAOYSA-N 234.230 1.916 30 40 BDEB C[C@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H](C)CO1 35208118 XNCFLRFHKLSEPF-QWRGUYRKSA-N 244.294 1.808 30 40 BDEB C=CCSc1nc(=O)n2cccc(C)c2n1 3134603 MRPSHKBDYWBWKQ-UHFFFAOYSA-N 233.296 1.676 30 40 BDEB N#C[C@H]1COCCN1Cc1ccccc1F 81164561 RSXGRSUEHUCAJB-NSHDSACASA-N 220.247 1.550 30 40 BDEB COC(=O)c1sc2nc(N)c(C#N)cc2c1N 18240941 RFKNSEKFYDLWHZ-UHFFFAOYSA-N 248.267 1.119 30 40 BDEB N#Cc1ccnc(OC[C@@H]2CCCCO2)c1 19519410 WJHBOWYDVMUODQ-NSHDSACASA-N 218.256 1.901 30 40 BDEB N#Cc1ccc(F)c(CN2CCOCC2)c1 19515361 UPOMISRRQYAAQI-UHFFFAOYSA-N 220.247 1.530 30 40 BDEB C=CCN1C(=O)CCC[C@]12CCCNC2 306141086 VLAPWRFBKZLYIO-GFCCVEGCSA-N 208.305 1.307 30 40 BDEB C/N=C(/N[C@@H]1C[C@@H]1C)N(C)CCOCC1CC1 95975807 BDHJJMWVWTXONV-CMPLNLGQSA-N 239.363 1.329 30 40 BDEB C#CCn1c(=O)c([N+](=O)[O-])cc2ccccc21 85398484 JDQNJDBAMGICFQ-UHFFFAOYSA-N 228.207 1.543 30 40 BDEB C=CCN1C[C@@H](CO)Oc2ccccc21 95413999 BKWBFBYVNATJSO-JTQLQIEISA-N 205.257 1.432 30 40 BDEB C#CCOC(=O)c1ccc2cc[nH]c2n1 96007537 XAWDYZLYPRCRSE-UHFFFAOYSA-N 200.197 1.353 30 40 BDEB N#CC1(C(=O)O)CCN(Cc2ccccc2)CC1 16125136 NGDACVTYGUIJJX-UHFFFAOYSA-N 244.294 1.877 30 40 BDEB CC#C[C@](O)(C(=O)OCC)C1CCCCC1 5575391 SDWZKAHFZMWRTP-CYBMUJFWSA-N 224.300 1.884 30 40 BDEB CC(C)C[C@H](NC(=O)OC(C)(C)C)/C(N)=N/O 36379827 UCPNYPAFXVPPIK-QMMMGPOBSA-N 245.323 1.672 30 40 BDEB CCCc1cc(O)n2nc(C)c(C#N)c2n1 8768528 ZVEOJZUUGYXBJA-UHFFFAOYSA-N 216.244 1.568 30 40 BDEB CCOC(=O)c1cnn(-c2ccccc2)c1C#N 26444228 LEVIYCDZXKNQPL-UHFFFAOYSA-N 241.250 1.921 30 40 BDEB C[C@@]12OC(=O)[C@@H](C#N)[C@@]1(C)[C@H]1C(=O)CCC[C@@H]12 102935793 ORLVDTSQPRWNMF-YWZWVYLFSA-N 233.267 1.447 30 40 BDEB CC[C@H]1CN(C(=O)c2ccc(C#N)cc2)CCO1 23893751 BOBWXKHERXNMBY-ZDUSSCGKSA-N 244.294 1.809 30 40 BDEB CN(C)CNC=C1C(=O)c2ccccc2C1=O 101463090 DIPVXOMMFWHCQB-UHFFFAOYSA-N 230.267 1.058 30 40 BDEB C[C@H](C(=O)N1CCCCCC1)N(C)CCC#N 20360935 UYZYKIVSCOHJPN-GFCCVEGCSA-N 237.347 1.623 30 40 BDEB CO[C@H]1CN(Cc2ccccc2)C[C@@H]1C#N 26895075 SOLPCAZFMKATMV-STQMWFEESA-N 216.284 1.657 30 40 BDEB CCC[C@@H](C#N)NC(=O)[C@@H](C)OCCOCC 69414678 JMMIUUITWXAJAB-MNOVXSKESA-N 242.319 1.236 30 40 BDEB C=CCS(=O)(=O)c1ccccc1[N+](=O)[O-] 4704602 HEDYFYUPVPWUJF-UHFFFAOYSA-N 227.241 1.555 30 40 BDEB CCN1CCN(c2ccc(C#N)cn2)CC1 19429747 HCUSWEOVRIUQQZ-UHFFFAOYSA-N 216.288 1.095 30 40 BDEB in-vitro C=CCO[C@H](C)C(=O)N1[C@@H](C)COC[C@@H]1C 89941332 CVFANANOAWDFNX-GARJFASQSA-N 227.304 1.213 30 40 BDEB CC(=O)Nc1ccc(OCC#N)cc1C 217371309 HWDNGBPRJFTJPH-UHFFFAOYSA-N 204.229 1.856 30 40 BDEB C=CCNC(=O)[C@H](C)Sc1ncc[nH]1 78991372 IBTLWZKIQLPRMB-ZETCQYMHSA-N 211.290 1.193 30 40 BDEB CCO/C(CC)=N/c1c(C(N)=O)nn(C)c1C 96193763 KBSGKAYTGBLNQM-MDWZMJQESA-N 238.291 1.304 30 40 BDEB [N-]=[N+]=Nc1cccc(C[C@H](N)C(=O)O)c1 238612923 BVCKZFDZBDTBTI-QMMMGPOBSA-N 206.205 1.583 30 40 BDEB N/C(=N\N=C\c1cccs1)c1ccccn1 5905984 GKBHDMKXRLHTQV-RIYZIHGNSA-N 230.296 1.883 30 40 BDEB Cn1nnnc1SCc1cccc(C#N)c1 5742551 SLAQWNAOAULBDR-UHFFFAOYSA-N 231.284 1.374 30 40 BDEB CC1(C)[C@@H]2C[C@H]1C(/C=N/OCC(=O)O)=CC2=O 1651737 SBBOGLWDNWHTEZ-KSRDGVFHSA-N 237.255 1.245 30 40 BDEB COC(=O)O[C@@H](C#N)c1cccc([N+](=O)[O-])c1 1565140 ZFMAARWJKILJFK-VIFPVBQESA-N 236.183 1.942 30 40 BDEB C[C@@H]1CN([C@H](C#N)c2ccc(O)cc2)CCO1 106540633 YJEOMLNLYVWJAQ-ZWNOBZJWSA-N 232.283 1.678 30 40 BDEB N/C(=N/O)c1ccc(Br)o1 34961490 RXAZVJRYVBWHRH-UHFFFAOYSA-N 205.011 1.137 30 40 BDEB in-vitro N#Cc1cccc(CN[C@H]2CCCCNC2=O)c1 35255871 ZTDYKRBJQSMSDI-ZDUSSCGKSA-N 243.310 1.317 30 40 BDEB C=CCNC(=O)/C=C/c1ccc2c(c1)OCO2 5377274 GOCLGXHJUSUCMV-GQCTYLIASA-N 231.251 1.731 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C/c2cccs2)n1 8691110 QKACJDNNARJSON-IZZDOVSWSA-N 234.284 1.586 30 40 BDEB CN(Cc1ccc(C#N)o1)Cc1nccn1C 97139019 GOUARVRWFZEGSJ-UHFFFAOYSA-N 230.271 1.517 30 40 BDEB N#Cc1nccnc1N[C@@H]1CCC[C@@H]2OCC[C@@H]21 95415131 IXOXDUPYFYWDAC-FOGDFJRCSA-N 244.298 1.718 30 40 BDEB C=CCCC[C@@H](C)NC(=O)N1CC[C@H](CO)C1 95987673 YDADLNCHEOZKLX-NEPJUHHUSA-N 240.347 1.755 30 40 BDEB CC(C)Cn1c(C#N)cc(N)c1N1CCOCC1 225868457 XEBLMRJEFJDTHO-UHFFFAOYSA-N 248.330 1.435 30 40 BDEB COc1ccc(F)cc1C#CCCCO 95633671 XRXRIFKMDKMYHB-UHFFFAOYSA-N 208.232 1.958 30 40 BDEB C=CC[C@H](C)[C@H](C)NCC(=O)NCC(C)C 97037701 XOIOGBVBDKZIFH-RYUDHWBXSA-N 226.364 1.949 30 40 BDEB CC(C)(C)OC(=O)N[C@H]1COC[C@H](C#N)C1 261356435 UCPORZVNQYIJOR-DTWKUNHWSA-N 226.276 1.440 30 40 BDEB COC(=O)C[N+]1(Cc2ccco2)CCCCC1 5027573 NIYBJVCTTBBCBG-UHFFFAOYSA-N 238.307 1.953 30 40 BDEB CCCCCCCNC(=O)CCCO 2565739 YUFFUVLTDLCYDY-UHFFFAOYSA-N 201.310 1.846 30 40 BDEB CN(C)c1ccnc(-n2cccc2C=O)c1C#N 20218979 HTGWNLXYZSNSTI-UHFFFAOYSA-N 240.266 1.622 30 40 BDEB COCCOc1ccc(/C(C)=N/O)cc1OC 100376471 PLRRKXIAYZAXDU-UKTHLTGXSA-N 239.271 1.919 30 40 BDEB C#Cc1cccc(NC(=O)CSCCOC)c1 32816500 YGPCBDFKVVVKOI-UHFFFAOYSA-N 249.335 1.986 30 40 BDEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1NCc1ccco1 100964769 NSLUZWCCCMAJIH-PJLYRLJOSA-N 220.272 1.998 30 40 BDEB N#CCOC(=O)c1cn(Cc2ccccc2)nn1 23349459 YHGPMJNFWOQOQJ-UHFFFAOYSA-N 242.238 1.007 30 40 BDEB C#CCNC(=O)N[C@H](C)c1ccc(F)c(F)c1 26525237 SBDPNWFGEZYIGF-MRVPVSSYSA-N 238.237 1.958 30 40 BDEB Cc1ccc(/C=N/NC(=S)NC(C)C)o1 8687207 GPNNWWHDRJPIFL-IZZDOVSWSA-N 225.317 1.794 30 40 BDEB COCCNc1oc(-c2ccco2)nc1C#N 5156036 PJWCPDDUVQYQJO-UHFFFAOYSA-N 233.227 1.865 30 40 BDEB N#Cc1ccccc1/N=N/c1c(N)n[nH]c1N 4599818 UENOIDKHSXDLNH-CCEZHUSRSA-N 227.231 1.861 30 40 BDEB C#CC[C@H](C)OC(=O)c1cnn(CC)c1 79052378 UKLVLUMTDUTRTG-VIFPVBQESA-N 206.245 1.472 30 40 BDEB N#CCC(=O)Nc1n[nH]c2cccc(F)c12 82275211 UQLALASHBRJFGK-UHFFFAOYSA-N 218.191 1.554 30 40 BDEB N#Cc1nc(N2CCCCC2)ccc1N 40447833 PMDGRSQKKWNXEP-UHFFFAOYSA-N 202.261 1.526 30 40 BDEB C[C@@H](Oc1ccccc1/C=N/O)C1=NCCN1 40430963 JDVBCCBWSXJBJH-KOLYXTFFSA-N 233.271 1.264 30 40 BDEB CN(C)C(=NCCOC1(C)CCC1)N(C)C 195544354 WNSXMZPDRUZLMD-UHFFFAOYSA-N 227.352 1.425 30 40 BDEB CSc1nn2cc([N+](=O)[O-])cnc2c1C#N 70503737 RBMSILUMAFLYKO-UHFFFAOYSA-N 235.228 1.231 30 40 BDEB C[S@@](=O)CCNCc1cccc(C#N)c1 72286920 DXLJEJSGDUYULF-HNNXBMFYSA-N 222.313 1.026 30 40 BDEB CC#CC(=O)N[C@H]1CCOc2ccccc21 277420828 KDEIUKWFOVBKGK-NSHDSACASA-N 215.252 1.650 30 40 BDEB C[C@H]1CN(C)C(=O)/C1=N\Nc1ccccc1 100153393 SRPTZIFTAZXMEJ-ZQQXWWNKSA-N 217.272 1.563 30 40 BDEB CC1(C)OC[C@@H]([C@@H]2O[C@@H]2[C@H]2COC(C)(C)O2)O1 16051243 LYIKIIQSUALXIQ-YNFQOJQRSA-N 244.287 1.057 30 40 BDEB [N-]=[N+]=Nc1ccc2nc(N)nc(N)c2c1 17109067 DGWQDPLZGIMZQD-UHFFFAOYSA-N 201.193 1.736 30 40 BDEB C=CCNC(=O)Cc1cccc(OC)c1 33026432 MUBGLIHCFZQPQJ-UHFFFAOYSA-N 205.257 1.540 30 40 BDEB N#CC1(C#N)O[C@H]1c1ccc([N+](=O)[O-])cc1 34612680 CNSCXIIEPGZPLP-VIFPVBQESA-N 215.168 1.452 30 40 BDEB C=CCOC(=O)[C@H](C#N)[C@@H](C)CC(=O)OCC 1696872 YWMSCKOMLJKIMH-VHSXEESVSA-N 239.271 1.445 30 40 BDEB COc1ccc(C(=O)CC=O)cc1OC 100865778 HSTYTBJCCNMLKX-UHFFFAOYSA-N 208.213 1.476 30 40 BDEB C=CCNc1nc2nc(C)cc(C)n2n1 57505495 YNWSMDBOVPBMTG-UHFFFAOYSA-N 203.249 1.339 30 40 BDEB N#CCCCCN1CCN(c2ncccn2)CC1 42222645 AJNUQPNZNAEGCY-UHFFFAOYSA-N 245.330 1.292 30 40 BDEB N#Cc1c(N)nc(-c2ccccc2)nc1N 54967271 PCYQBPVXFPNNQK-UHFFFAOYSA-N 211.228 1.180 30 40 BDEB N#CCS(=O)(=O)c1ccc2c(c1)CCCC2 20223230 SRNVGCAXMYCVNI-UHFFFAOYSA-N 235.308 1.863 30 40 BDEB CC(=O)C[n+]1cccc(Br)c1 1663927 RVYZQQAYXVGSHJ-UHFFFAOYSA-N 215.070 1.326 30 40 BDEB CCCNS(=O)(=O)c1ccc(CC#N)cc1 63046451 INLPHABCTMPZGH-UHFFFAOYSA-N 238.312 1.441 30 40 BDEB C=CCn1c(SCC(F)(F)F)n[nH]c1=O 89913990 AMUAOLKSBXBOFH-UHFFFAOYSA-N 239.222 1.412 30 40 BDEB Cc1cnc(COC(=O)c2ccc(C#N)[nH]2)o1 97035219 NWKHCNSQRDNVGI-UHFFFAOYSA-N 231.211 1.540 30 40 BDEB COc1cc(N2CCCC2=O)ccc1C#N 199761021 DMLCZIACGCXTRX-UHFFFAOYSA-N 216.240 1.694 30 40 BDEB CC(=O)C1=C(O)C(=O)O[C@H]1c1cccc(F)c1 17991486 CWMDMZQSGWDGDV-NSHDSACASA-N 236.198 1.825 30 40 BDEB CC(C)=NOC1=NS(=O)(=O)c2ccccc21 241038 FWBMJVZWLFDRFD-UHFFFAOYSA-N 238.268 1.548 30 40 BDEB N#CC1(C#N)C(C#N)(C#N)C1(C1CC1)C1CC1 391437 AYMKCWDJCWXPHM-UHFFFAOYSA-N 222.251 1.874 30 40 BDEB CO/N=C/C(=C\Nc1ccc(C#N)cc1)[N+](=O)[O-] 100377353 RKALRFYEAILQFD-HPIZBCMHSA-N 246.226 1.720 30 40 BDEB C=CCn1nnnc1NCc1ccc(C)s1 7601842 VIKVXCWXVZMSKU-UHFFFAOYSA-N 235.316 1.841 30 40 BDEB C=CCOC(=O)[C@H](C#N)[C@H](C)CC(=O)OCC 1696871 YWMSCKOMLJKIMH-NXEZZACHSA-N 239.271 1.445 30 40 BDEB C#CCSc1nnc(-c2cccnc2)o1 6644696 GIYKPWGPOQOZSJ-UHFFFAOYSA-N 217.253 1.857 30 40 BDEB C=CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)O 2583156 XVMAKOPYGXUPPU-NSHDSACASA-N 229.276 1.931 30 40 BDEB COCCNc1nnc(S[C@@H](C)C#N)s1 6427596 UDMJQOIOFQFITK-LURJTMIESA-N 244.345 1.601 30 40 BDEB C=CCN/C(N)=N\Cc1c(C)cc(C)nc1OC 75127461 IJTKDZYPJTZCMQ-UHFFFAOYSA-N 248.330 1.297 30 40 BDEB C#CCNC(=O)CN1CCC[C@@H](C(F)(F)F)C1 96797750 HMNSOLROOOVFKR-SECBINFHSA-N 248.248 1.010 30 40 BDEB C=CCn1c(C(C)=O)cc(C(=O)O)c1C 78404542 UBWFADZRJCPFFO-UHFFFAOYSA-N 207.229 1.883 30 40 BDEB COc1ccc(N/C(N)=N/C[C@@H](C)OC)cc1 189389381 KTMLHMLZGXWYQC-SECBINFHSA-N 237.303 1.457 30 40 BDEB Cn1nc(Cc2ccccc2F)c(C#N)c1N 225829200 YFJJDEBNEPZCJB-UHFFFAOYSA-N 230.246 1.604 30 40 BDEB N#CCCN(Cc1ccccn1)C[C@H]1CCOC1 96417881 UADUKNYZKYSQMN-CYBMUJFWSA-N 245.326 1.834 30 40 BDEB Cc1cc(C)n(/N=C/c2ccco2)c(=O)c1C#N 116424 DWVOZJJPKRMKDG-OVCLIPMQSA-N 241.250 1.812 30 40 BDEB Cc1ccc([N+](=O)[O-])cc1/N=C1\NCCO1 1639493 RBLAYVPQOSLLDC-UHFFFAOYSA-N 221.216 1.511 30 40 BDEB O=C(O)C[C@H](C(=O)O)[n+]1ccc2ccccc2c1 3921349 OSLAYRYGZWZBKP-LLVKDONJSA-O 246.242 1.228 30 40 BDEB C=CC(OC(=O)/C=C\C)OC(=O)/C=C\C 8602906 KVUPDWMFCGXHBN-IUNAMMOKSA-N 210.229 1.737 30 40 BDEB COc1cc(/C=C/C(=O)O)ccc1OCC#N 2767857 OMDFXXAQWPQRQG-HWKANZROSA-N 233.223 1.695 30 40 BDEB CCCCNC(=O)COc1ccc(C#N)cc1 3309973 HKMNYPQQCNLHFV-UHFFFAOYSA-N 232.283 1.853 30 40 BDEB COC(=O)C12CC3C[C@@H](C1)C(=NO)[C@@H](C3)C2 108424364 CZMJAARNXUICRD-ZTLSTVPPSA-N 223.272 1.816 30 40 BDEB C=CCNC(=O)N1CCN(c2ccccc2)CC1 9220570 KKPGYRLYDFGIFX-UHFFFAOYSA-N 245.326 1.704 30 40 BDEB CCC(=O)N1CCC[C@H](C(=O)O[C@H](C)C#N)C1 95954572 BANXZNZCDOLBOF-ZJUUUORDSA-N 238.287 1.090 30 40 BDEB C=CCN(CC(=O)O)C(=O)CC(C)(C)C 86138043 PRQGGVWFJSNAMJ-UHFFFAOYSA-N 213.277 1.522 30 40 BDEB COc1ccccc1N1CC(=O)[C@@H](C#N)C1 72206644 SLNQPNQKNSFUIU-VIFPVBQESA-N 216.240 1.224 30 40 BDEB O[C@@H]1c2ccc3ccccc3c2[C@@H]2O[C@@H]2[C@@H]1O 83331934 YMUIEZKBBVSZNE-YIYPIFLZSA-N 228.247 1.688 30 40 BDEB N#CCNC(=O)CCSc1ccc(F)cc1 69454264 QGPSSCWAMWTOIP-UHFFFAOYSA-N 238.287 1.948 30 40 BDEB N#CC1(NC(=O)c2ccc(Cl)nc2)CCC1 40690662 FPFDQDCVYFDSHS-UHFFFAOYSA-N 235.674 1.911 30 40 BDEB Cc1nc(/C=N\Nc2ccc(Cl)nn2)c[nH]1 15022367 ZGKQEWRMEJRDHJ-XGICHPGQSA-N 236.666 1.608 30 40 BDEB C=C1C(=O)N(C)CC[C@H]1[C@@H](CC)C(=O)OC 1711434 CPVXNWKMPNIHFB-NXEZZACHSA-N 225.288 1.220 30 40 BDEB CC1(C)CC(=O)C(=C2CCCCN2)C(=O)C1 104199655 MFEKJLNBUNEDEE-UHFFFAOYSA-N 221.300 1.972 30 40 BDEB CO[C@H](C)C(=O)N[C@H](C#N)C1CCCCC1 96451387 FFVLQKHESHZDBR-MWLCHTKSSA-N 224.304 1.610 30 40 BDEB COCCCCn1cnc(C#N)c1C#N 97139353 WBOKRJJCHMVTQH-UHFFFAOYSA-N 204.233 1.053 30 40 BDEB C#C[C@@H](C)OC(=O)c1ccc(N2CCCC2)nc1 97141520 PTDJXTLKXXGQPW-LLVKDONJSA-N 244.294 1.860 30 40 BDEB C=CCN1CCN(c2nccs2)[C@@H](C)C1 95949275 ISNMZKTZHHEWRG-JTQLQIEISA-N 223.345 1.840 30 40 BDEB N#Cc1ccc(N2CCOCC2=O)cc1F 228959455 NZLBFSJIJDOKRG-UHFFFAOYSA-N 220.203 1.061 30 40 BDEB C=CC[C@@]1(CCC)C(=O)N=C(S)NC1=O 5561307 DDRGZRTWUVSTFG-UHFFFAOYSA-N 226.301 1.291 30 40 BDEB CO[C@H]1[C@@H](/C=C\C(C)=O)O[C@H]2OC(C)(C)O[C@@H]21 5493527 OQISWJYJRSDORX-HAAZCVOASA-N 242.271 1.023 30 40 BDEB COc1ccc(C(=O)/C=C\N)c(OC)c1 104048166 DSHBMRIQSPXMTE-WAYWQWQTSA-N 207.229 1.359 30 40 BDEB N/C(=N\O)c1cn(-c2cccc(Cl)c2)nn1 57352121 MEIISGKQMSFVNB-UHFFFAOYSA-N 237.650 1.015 30 40 BDEB C[C@@H](C#N)NC(=O)c1cccc2c1ccn2C 69537492 NUDQISUORQPHMQ-VIFPVBQESA-N 227.267 1.820 30 40 BDEB CCc1ccc(C(=O)Cn2cnc(C#N)n2)s1 14144055 QRFHLTHNJIUUDX-UHFFFAOYSA-N 246.295 1.657 30 40 BDEB N/C(=N\O)c1ccc(NC(=O)C2CC2)cc1 6935903 JHOODYBRXMCBMO-UHFFFAOYSA-N 219.244 1.130 30 40 BDEB CCOC1CC(CC/N=C(\N)N(C)C)C1 190136339 IJJOBWIESVZTDK-UHFFFAOYSA-N 213.325 1.068 30 40 BDEB CC/N=C(/NCC(C)C)NC1CC=CC1 195546239 BIDJFCHTMPRIPJ-UHFFFAOYSA-N 209.337 1.916 30 40 BDEB N#Cc1nc(-c2cccc(F)c2)oc1NN 96346106 RAAIWUPGBNMNNS-UHFFFAOYSA-N 218.191 1.638 30 40 BDEB CCN(CC)C1=NC(=O)[C@@H](C#N)C2(CCCC2)N1 14608372 IOWRGVFVANYUKN-SNVBAGLBSA-N 248.330 1.267 30 40 BDEB Cc1c(C#N)c2n(c1C)CCCC(=O)N2 1640335 TVYJBOTZGYCPKO-UHFFFAOYSA-N 203.245 1.709 30 40 BDEB Cc1ccc(OCCOS(C)(=O)=O)c(C)c1 4106952 DAWGPJSSIPAFPE-UHFFFAOYSA-N 244.312 1.658 30 40 BDEB CN1[C@@H]2CC[C@@H]1CN(c1ccc(C#N)cn1)CC2 104188428 WPHDVDDZTLKMEA-CHWSQXEVSA-N 242.326 1.626 30 40 BDEB COC(=O)CCSc1nccnc1C#N 54380716 IOJJMDQZXZGPJF-UHFFFAOYSA-N 223.257 1.003 30 40 BDEB C=CCNC(=S)NNc1nc(C)cc(C)n1 7556679 WFIJHWJLOMHXAT-UHFFFAOYSA-N 237.332 1.070 30 40 BDEB C[N+](C)(C)CCCCCCC(=O)/C=N\O 15973964 CLTRZDYPHWFEIN-UHFFFAOYSA-O 215.317 1.672 30 40 BDEB Nn1c(N/N=C/c2cccs2)n[nH]c1=S 9333887 VXPKITKTEJYPNZ-RUDMXATFSA-N 240.317 1.162 30 40 BDEB C=CCN(CCO)c1noc(C(C)(C)C)n1 95939880 QGIJDGVPNOBIEG-UHFFFAOYSA-N 225.292 1.352 30 40 BDEB CCn1c(C#N)ccc1Cn1ccnc1 78404662 RPVZCGHRTJCRQY-UHFFFAOYSA-N 200.245 1.624 30 40 BDEB C=C(C)Cn1c(=O)nc(N)c2cc(C)sc21 40286376 WUVOPRPHVLLVME-UHFFFAOYSA-N 235.312 1.925 30 40 BDEB Cc1cccc(OCCNC(=O)CC#N)c1 42897957 WYHMNRLJOSCWPG-UHFFFAOYSA-N 218.256 1.404 30 40 BDEB N#Cc1cc(N)c(Cl)n1C[C@H]1CCCO1 225890058 KRGKZGADTTZDRV-MRVPVSSYSA-N 225.679 1.774 30 40 BDEB Cc1cc(C#N)nc(N(CCCCO)C2CC2)n1 587991027 ZNSXTRMHQLPXRE-UHFFFAOYSA-N 246.314 1.398 30 40 BDEB C#CCOC(=O)c1ncoc1[C@H]1CCCO1 75139993 WQVJMTQXZIAJEH-MRVPVSSYSA-N 221.212 1.316 30 40 BDEB O/N=C/c1cccc2c1OC(F)(F)O2 96171568 WZWUAOQRFKNBJQ-NYYWCZLTSA-N 201.128 1.816 30 40 BDEB CCOC(=O)CCC(=O)Nc1ccc(C#N)cc1 5869144 BHZJOJQPWPZNKK-UHFFFAOYSA-N 246.266 1.840 30 40 BDEB CC(C)(C)OC(=O)NCCCCC=O 39644583 CEVHIIIWKYIIGT-UHFFFAOYSA-N 201.266 1.880 30 40 BDEB in-vitro CN(C)c1ccc(C=Nn2cncn2)cc1 16186491 NECGAXLNFDLAID-UHFFFAOYSA-N 215.260 1.226 30 40 BDEB C(=N\c1nnc[nH]1)\c1ccc2c(c1)OCO2 6222111 YXXZMEDTPKOVDA-WCIBSUBMSA-N 216.200 1.284 30 40 BDEB COC(=O)C(/C=C/C(=O)C(F)(F)F)=C(\C)N 16004173 CAPMVVIFURWOMI-VNKDHWASSA-N 237.177 1.080 30 40 BDEB CN1CCC[C@@H](COc2ncccc2C#N)C1 259498727 QHUMSCFUWXJDSE-LLVKDONJSA-N 231.299 1.674 30 40 BDEB N#CCCNC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1 40473959 KFZRSLLTURWYME-QWHCGFSZSA-N 249.358 1.528 30 40 BDEB C(=N\N=C/c1ccccn1)\c1cccnc1 8649765 VZJYNHKJKDXCLF-VULZFCBJSA-N 210.240 1.930 30 40 BDEB C=CCN1C(=O)[C@@H](C)C[C@@H](CCC)C1=O 2287085 NBBIETPHPGKNJW-VHSXEESVSA-N 209.289 1.984 30 40 BDEB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(C[C@H]1CO1)C2=O 2288959 KIVKQIXHQQYGNI-MWODSPESSA-N 237.299 1.197 30 40 BDEB N#CCN1CCC[C@H]1c1nnc2n1CCCCC2 69623819 VNLQYHQFEMVLQD-NSHDSACASA-N 245.330 1.665 30 40 BDEB C=C(C)Cn1nc(CC)c(CC)c(C#N)c1=O 71893984 LRYOYGKQFRZAEE-UHFFFAOYSA-N 231.299 1.816 30 40 BDEB CN1CCCN(c2ccc(C#N)nc2)CC1 97227375 YNNQCOHXVZGLKR-UHFFFAOYSA-N 216.288 1.095 30 40 BDEB C[C@]1(CNc2nccnc2C#N)CCOC1 79089912 KPTGOXPTYMYDHZ-LLVKDONJSA-N 218.260 1.187 30 40 BDEB CN(C(C)(C)C#N)S(=O)(=O)c1cccnc1 195573187 NBDAZNYJLNGITJ-UHFFFAOYSA-N 239.300 1.004 30 40 BDEB N#CNC(=N)/N=C/c1ccc(Cl)cc1 16400316 DSJRSJHEYZEDNI-WLRTZDKTSA-N 206.636 1.764 30 40 BDEB N#Cc1ccc(NC[C@H]2CCCO2)c(N)c1 35674420 DQSRRGGGHPFPBW-SNVBAGLBSA-N 217.272 1.731 30 40 BDEB N#Cc1ccc(CN2C(=O)CCC2=O)cc1 3246550 WYURLUFNBNGGIQ-UHFFFAOYSA-N 214.224 1.207 30 40 BDEB C[C@H](Oc1ccccc1C#N)C(=O)N(C)C 9366300 UGCTUYZORGGIFJ-VIFPVBQESA-N 218.256 1.414 30 40 BDEB N#C[C@]1(COCc2ccccc2)CNC(=O)C1 953066857 GKKVIQXIKJXUEN-ZDUSSCGKSA-N 230.267 1.233 30 40 BDEB N#C[C@H]1CNC[C@@H]1c1ccc2c(c1)CCO2 409422284 DQEWVZGWZLJDMO-NWDGAFQWSA-N 214.268 1.448 30 40 BDEB C=CCOCCNC(=O)c1ccoc1C 95468424 OQEFGSSNIGAIGE-UHFFFAOYSA-N 209.245 1.520 30 40 BDEB C=CCCOCC/N=C(/N)N1CCCCC1 95975422 SQAUFDFVRZSKBA-UHFFFAOYSA-N 225.336 1.380 30 40 BDEB C=CCNS(=O)(=O)c1c(F)cccc1F 10214549 IUZIHNZWLZEQEQ-UHFFFAOYSA-N 233.239 1.429 30 40 BDEB CO[C@@H]1C(=O)N(c2ccccc2Cl)[C@@H]1C=O 218281848 YXNZFJXYTCGKFV-ZJUUUORDSA-N 239.658 1.269 30 40 BDEB Cc1ccc(COS(C)(=O)=O)cc1 146801217 KFXSPRGTGXWBRC-UHFFFAOYSA-N 200.259 1.471 30 40 BDEB CN(C)CC#Cc1cccc(C=NO)c1 255004311 YNDFBDFNMLUKBY-UHFFFAOYSA-N 202.257 1.408 30 40 BDEB CCOC(=O)c1sc(/N=C/N(C)C)nc1C 100104914 ZYELCRSYGFBHOA-IZZDOVSWSA-N 241.316 1.850 30 40 BDEB C=CCNC(=O)Nc1ccccc1CC(N)=O 45725724 YKYRLOFGWHWGAC-UHFFFAOYSA-N 233.271 1.022 30 40 BDEB O=C1c2ccccc2C(=O)N1/N=C/c1ccco1 130846 ZWQNITYESMEHDO-RIYZIHGNSA-N 240.218 1.910 30 40 BDEB NC(=N\c1ccccn1)/C(N)=N\c1ccccn1 15881965 UODZNCKNOHOHRQ-UHFFFAOYSA-N 240.270 1.154 30 40 BDEB CCOC(=O)/C(C#N)=N\Nc1ccccc1N 16682075 RRMRCPBYCXOTSR-GDNBJRDFSA-N 232.243 1.123 30 40 BDEB COC(=O)C(=O)/C=C\c1ccc(OC)cc1 17164156 PYDDGUYDXOJSJA-YVMONPNESA-N 220.224 1.451 30 40 BDEB CC(=O)Oc1cc(C#N)cc(OC(C)=O)c1 2566169 IKRWTLZULWJDJS-UHFFFAOYSA-N 219.196 1.409 30 40 BDEB in-vitro CN(C)/C=C/C(=O)c1ccc(F)cc1O 34622933 KSHPNEYOOPCWGC-AATRIKPKSA-N 209.220 1.789 30 40 BDEB in-vitro C/C(C[C@]1(O)C(=O)N(C)c2ccccc21)=N/O 101165294 YYHDTQKJGZYRKU-YFBAIUBQSA-N 234.255 1.091 30 40 BDEB CC(C)(/C=N/O)/[N+]([O-])=C/c1ccc(O)cc1 522638 NJMZKCUNWAJHLS-UPAULDTKSA-N 222.244 1.560 30 40 BDEB O=C(O)/C=C/C(=O)c1ccc(F)c(F)c1 3267994 VXEIUAVCQAVVOW-ONEGZZNKSA-N 212.151 1.788 30 40 BDEB in-vitro C[C@H]1CC(=O)C2=C(O1)c1cc(O)c(O)cc1OC2 14613496 SGTSJAOFFFAYJH-LURJTMIESA-N 248.234 1.579 30 40 BDEB biogenic C#CCOc1ccc(N(C)CCCO)cc1 71888397 ZZIQESLEDPTQBP-UHFFFAOYSA-N 219.284 1.517 30 40 BDEB C[S@](=O)CCNCc1cccc(C#N)c1 72286921 DXLJEJSGDUYULF-OAHLLOKOSA-N 222.313 1.026 30 40 BDEB CC(C)[C@H](CN=C(N)N)c1cccnc1 97013078 XJIVQVZWHJWGFG-JTQLQIEISA-N 206.293 1.095 30 40 BDEB CCCCNC1=C(N)C(=O)c2ccccc2C1=O 24979831 VEUPEXRMGBGQAO-UHFFFAOYSA-N 244.294 1.626 30 40 BDEB Cc1nn(C)c(C#N)c1I 72339203 MWUGRLBPFJTATK-UHFFFAOYSA-N 247.039 1.205 30 40 BDEB C=CCNc1ccc(N)cc1C(=O)NCCOC 225455549 BOAPPPFZGTVEGB-UHFFFAOYSA-N 249.314 1.243 30 40 BDEB CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1C=O 225632674 WYBLNYYNYXWRKE-HBNTYKKESA-N 224.281 1.012 30 40 BDEB C#CCn1c(CNC(C)=O)nc2ccccc21 40274067 GXQTZRIUVIIMTH-UHFFFAOYSA-N 227.267 1.306 30 40 BDEB N#Cc1cccc(-n2c(=O)[nH]c3cccnc32)c1 75946825 AYBMHUYZCLRBKW-UHFFFAOYSA-N 236.234 1.585 30 40 BDEB C=C[C@@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OC 44857533 MMSKTMKTGVHMAV-PELKAZGASA-N 241.287 1.629 30 40 BDEB CC1(C)COB(c2ccc(O)c(Cl)c2)OC1 169807998 ARGVZFOVGUYNPF-UHFFFAOYSA-N 240.495 1.814 30 40 BDEB O=S1(=O)C=C[C@H](/N=C/c2ccccc2)C1 5899320 YBBLBTFOELRXLM-SERMCNLOSA-N 221.281 1.416 30 40 BDEB CC(C)CNC(=O)C(=O)Nc1ccccc1C#N 5184052 IDFXYXMUTZYVJJ-UHFFFAOYSA-N 245.282 1.269 30 40 BDEB C=CC1CCN(C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2N)CC1 157697092 LFZITTUNHPTNRD-XUXIUFHCSA-N 248.370 1.784 30 40 BDEB O=C(O)C(=O)/C=C(\O)c1ccc([N+](=O)[O-])cc1 103604208 LIZDEJWWVYPVED-YVMONPNESA-N 237.167 1.147 30 40 BDEB CN/C(C)=C1\C(=O)O[C@@H](c2ccccc2)C1=O 101425173 RRVMNUOFVYRNOZ-CUZBXDDWSA-N 231.251 1.347 30 40 BDEB COC(=O)c1ccn(-c2ccc(C#N)cc2)n1 12395980 HKQBMWTUGUMDCQ-UHFFFAOYSA-N 227.223 1.531 30 40 BDEB N#CCc1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1 53994826 AVTWDZRGVQUVOP-UHFFFAOYSA-N 229.199 1.446 30 40 BDEB N#Cc1ccccc1OCCN1CCC[C@H]1CO 42432834 GXPJKGJOQDQNLB-ZDUSSCGKSA-N 246.310 1.394 30 40 BDEB N#Cc1ccc(C[C@]2(C(=O)O)CCCN2)cc1 4241163 WADTXUILLZVMPF-ZDUSSCGKSA-N 230.267 1.308 30 40 BDEB O=C(NO)c1ccc(OC(F)F)cc1 5068221 FWRXDRYCPUODPN-UHFFFAOYSA-N 203.144 1.407 30 40 BDEB COCCN/C(C)=C/C(=O)C(F)(F)F 16045149 NQCPZQTYMHUYRU-AATRIKPKSA-N 211.183 1.258 30 40 BDEB C[C@@H](Nc1cnc(C#N)cn1)c1ccncc1 83647096 XIHXBLLMYFFDKC-SECBINFHSA-N 225.255 1.916 30 40 BDEB CC#CCN(CCS(C)(=O)=O)C(C)(C)C 89914010 SBYXDQVTLCGRAW-UHFFFAOYSA-N 231.361 1.155 30 40 BDEB N#CCCN(C(=O)COC1CCCC1)C1CC1 71916122 JXSWOJRTIHUFKS-UHFFFAOYSA-N 236.315 1.850 30 40 BDEB C#CCNc1cc(C#N)ccc1OCCOC 97371492 DBRVXKOARRURPC-UHFFFAOYSA-N 230.267 1.629 30 40 BDEB C/N=C(/NCCCOC)NCCc1ccccc1 78751919 ITHGOPCHRRHJAB-UHFFFAOYSA-N 249.358 1.431 30 40 BDEB C[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@@H]1N(C)C 78895403 PBAZQYHMPWTVOE-QWRGUYRKSA-N 235.331 1.089 30 40 BDEB CC(C)(OS(C)(=O)=O)C(=O)c1ccccc1 77028163 AUMCRRDZXVOZAN-UHFFFAOYSA-N 242.296 1.624 30 40 BDEB C=C[C@H](C)NC(=O)N1CC[C@H](OCCOC)C1 195571912 IDSDOVMMHVOGHF-QWRGUYRKSA-N 242.319 1.008 30 40 BDEB N#C[C@@H]1CC[C@H](NC[C@@H](O)C2CCC2)C1 331944064 HVGHXPWAJRZZGY-ADEWGFFLSA-N 208.305 1.429 30 40 BDEB C#CCN1CCC[C@H](CNC(=O)C(C)C)C1 65591955 UJNJETMNBYORAO-GFCCVEGCSA-N 222.332 1.104 30 40 BDEB NC/C(=N/O)c1ccc2ccccc2c1 16941272 YCIAVKKYOYVBMO-OWBHPGMISA-N 200.241 1.977 30 40 BDEB C#CCNC(=O)c1ccc(-n2cccc2)cc1 22762245 PTSABYCBEQBMBE-UHFFFAOYSA-N 224.263 1.840 30 40 BDEB CCCCNC(=O)C(=O)Nc1ccccc1C#N 5184043 QXXVWEMEYBEOHI-UHFFFAOYSA-N 245.282 1.413 30 40 BDEB C(=N\N=C\c1ccccn1)\c1ccccn1 4782931 DMQJTSJKMFPBMN-CKOAPEAFSA-N 210.240 1.930 30 40 BDEB CN(C)CCCCCCCCNC(=O)/C=N/O 1816169 JIWZBKHTRLAKFD-SDNWHVSQSA-N 243.351 1.465 30 40 BDEB CC[C@H](C)/C(O)=N/S(=O)(=O)N1CCCCC1 48869726 QKBVAXVAGIVSFQ-VIFPVBQESA-N 248.348 1.720 30 40 BDEB C=C(CCC(=O)OCC)C(=O)OCC 38886586 CYWQFUQJVLRILO-UHFFFAOYSA-N 200.234 1.449 30 40 BDEB C=CCn1c(SCc2ccon2)n[nH]c1=O 84638180 SXHMOQSRBNEMRN-UHFFFAOYSA-N 238.272 1.038 30 40 BDEB CCCCCNC(=O)[C@@H](C#N)c1nccn1CC 95455136 DYBONXNWYIOCSG-NSHDSACASA-N 248.330 1.817 30 40 BDEB C=CCNC(=O)NC[C@@H]1COC2(CCCC2)O1 95459424 PUXPDAZWMZJPRG-SNVBAGLBSA-N 240.303 1.157 30 40 BDEB C=C(C)CN/C(N)=N\CC[C@@H]1CCCO1 225546116 JWXGFXQJTZPSLI-JTQLQIEISA-N 211.309 1.036 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1ccc(C)cc1 226102151 RZXCLZKJKCDVLI-SNVBAGLBSA-N 217.224 1.491 30 40 BDEB N#CCN1CCC(F)(c2cccnc2)CC1 335798145 LDBUGESJZYVSKW-UHFFFAOYSA-N 219.263 1.866 30 40 BDEB COc1ccc(COC[C@H]2CO2)c(OC)c1 95096146 XTOBTPRTIPQCSE-NSHDSACASA-N 224.256 1.619 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@]2(C=O)C[C@@H]2C1 260008617 KGJHQMJLVNVIHF-SKDRFNHKSA-N 225.288 1.832 30 40 BDEB COc1ccc(C(=O)/C=C\C(=O)O)cc1F 95727065 WJTXJVSQPXBMSS-HYXAFXHYSA-N 224.187 1.658 30 40 BDEB Cc1nn(Cc2ccc(F)cc2)c(N)c1C#N 94728106 INYLBFIEWOMVDY-UHFFFAOYSA-N 230.246 1.833 30 40 BDEB CCNC(=NC[C@@H](C)c1nccs1)NCC 225580318 ASBNACMGYFNYFO-SECBINFHSA-N 240.376 1.822 30 40 BDEB C/C=C\[C@@H](O)C1=CC(=O)c2ccccc2C1=O 17316083 ZPAOUSLIGLNAHF-BXETVTBUSA-N 228.247 1.929 30 40 BDEB CC(=O)N1CCC(=O)/C(=C/c2ccccc2)C1 5602103 TWMIJEGBUYMAIA-UKTHLTGXSA-N 229.279 1.891 30 40 BDEB COc1cc(=O)n(-c2ccccc2)nc1C#N 1581617 DPKOYEAKFPZONC-UHFFFAOYSA-N 227.223 1.113 30 40 BDEB COc1cccc(/C=N/n2cnnc2)c1OC 135898 MGBDZZMBYNRNDG-MKMNVTDBSA-N 232.243 1.178 30 40 BDEB C=CCNC(=S)NN=C1CCCCC1 6295805 DPNKMROVYOQIEL-UHFFFAOYSA-N 211.334 1.957 30 40 BDEB C#CCNC(=O)/C=C/c1ccc(C)s1 32521685 MZIFEUWASFKCHK-VOTSOKGWSA-N 205.282 1.819 30 40 BDEB C=CCNC(=O)c1cnc2c(cnn2C(C)C)c1 11770959 WIUUGOINDDBFBK-UHFFFAOYSA-N 244.298 1.928 30 40 BDEB C=C(Cl)CN(C)C1CCS(=O)(=O)CC1 96483378 FWEIAYSZJUWQFJ-UHFFFAOYSA-N 237.752 1.248 30 40 BDEB COC(=O)[C@@H]1C/C(=N/O)c2ccccc21 100236097 OMGZOHFJDXEXSS-IHHQEMEHSA-N 205.213 1.525 30 40 BDEB Cc1cnn(CCNCc2cccc(C#N)c2)c1 69897378 LPQZXWMNKPYPGK-UHFFFAOYSA-N 240.310 1.853 30 40 BDEB CCNC(=O)[C@@H](C)Oc1cccc(C#N)c1 7151350 PTGNLYBEUBXYOK-SECBINFHSA-N 218.256 1.462 30 40 BDEB N#Cc1c(F)cccc1Nc1cnn(CCO)c1 60355857 DCGKBBFMXLCHGY-UHFFFAOYSA-N 246.245 1.630 30 40 BDEB C=C(Cl)CN(C)C[C@H]1CCS(=O)(=O)C1 71921069 GNWYDJNQHLZHCH-SECBINFHSA-N 237.752 1.105 30 40 BDEB CNC(=NC[C@@H](C)N(C)c1ccccc1)NC 97000437 ZGRFPJDBXDEKAP-LLVKDONJSA-N 234.347 1.306 30 40 BDEB CC#CCOc1ccc(OCCO)cc1 97144617 OECQPGHWKXKPQX-UHFFFAOYSA-N 206.241 1.460 30 40 BDEB CCc1ccc(N2CC(=O)[C@@H](C#N)C2)cc1 72206625 UFVVBQILISPDRK-NSHDSACASA-N 214.268 1.778 30 40 BDEB N#Cc1cnc(N2CCCO2)c(Cl)c1 96502641 GBLLNLGECSOAQL-UHFFFAOYSA-N 209.636 1.748 30 40 BDEB CC#CCN1CCC(O[C@@H]2CCOC2)CC1 96452064 XYXMHCYOEUDADH-CYBMUJFWSA-N 223.316 1.280 30 40 BDEB C=CCNC(=S)Nc1ccc(OC)nc1 7529762 IJOVUXLJVDUMSX-UHFFFAOYSA-N 223.301 1.563 30 40 BDEB Cc1[nH]nc(O)c1-c1cc(C#N)c(C#N)cc1O 96336845 GERVTQRCRYPTEO-UHFFFAOYSA-N 240.222 1.540 30 40 BDEB CC1(C)C/C(=N\O)c2cnc(N)nc2C1 100097941 GKKRBDVJQSQYFT-RIYZIHGNSA-N 206.249 1.210 30 40 BDEB in-vitro CNC(=N)N/N=C/COc1ccc(C)cc1 6487252 VTSHBBNVMMSSCH-VGOFMYFVSA-N 220.276 1.103 30 40 BDEB CC1=CC(=O)N/C1=N\Nc1ccccc1 41104938 IUAUJFNAFXRPHI-UHFFFAOYSA-N 201.229 1.488 30 40 BDEB N#CCC(=O)c1ccc(-n2cccn2)cc1 32911298 CFRVKJABOXUECC-UHFFFAOYSA-N 211.224 1.969 30 40 BDEB Cc1ccccc1C(=O)ON1C(=O)CCC1=O 101648940 BZOOKZAPHQAQBI-UHFFFAOYSA-N 233.223 1.216 30 40 BDEB COc1ccc(/N=N\[C@@H](C#N)C(N)=O)cc1 100405389 QUCGQRBUSSFDHR-GEUDXBDSSA-N 218.216 1.156 30 40 BDEB C[C@@H]1CN(C(=O)C2(C#N)CCC2)C[C@@H]1N(C)C 78895400 PBAZQYHMPWTVOE-MNOVXSKESA-N 235.331 1.089 30 40 BDEB C#CCCOC(=O)c1ccc2nsnc2c1 95467985 SQLDALKXTQUZOY-UHFFFAOYSA-N 232.264 1.871 30 40 BDEB CC(C)(C)OC(=O)N[C@@H](C=O)C[C@H]1CCCO1 1554770411 WCXIEBYEAQBJHE-NXEZZACHSA-N 243.303 1.648 30 40 BDEB N#Cc1ccc(C#N)c2c1OCCOCCO2 3847082 JFKOICFGYRUVEY-UHFFFAOYSA-N 230.223 1.218 30 40 BDEB biogenic Cc1nnc(/N=C(/N)c2ccccc2)s1 31658759 YBEFPXVXYYZRKH-UHFFFAOYSA-N 218.285 1.884 30 40 BDEB CCOC(=O)[C@@H]1O[C@@]12CCc1ccccc12 84324776 VLFBAMAFGUAPPQ-WCQYABFASA-N 218.252 1.790 30 40 BDEB Cc1nn(CC2(C#N)CCC2)c(=O)s1 333696502 NFYOFZBFTFCXDV-UHFFFAOYSA-N 209.274 1.307 30 40 BDEB C=CCOC(=O)N(CC)CC(OC)OC 95831091 RMCBLRIIALKKPN-UHFFFAOYSA-N 217.265 1.250 30 40 BDEB CCn1cc(N[C@H](C)C(=O)N(C)CCC#N)cn1 97377390 SJZGMOJYOAGHDF-SNVBAGLBSA-N 249.318 1.075 30 40 BDEB C=C[C@@H](C)NC(=O)N1CCC[C@H](OC)C1 94039822 MYLMKSCVCKKFPB-ZJUUUORDSA-N 212.293 1.381 30 40 BDEB C[C@H](CC#N)N1CCC[C@H](Cn2ccnn2)C1 95973127 QFBGPRWATJXKON-NEPJUHHUSA-N 233.319 1.292 30 40 BDEB CC1(C)OB(c2ccn(C3CC3)n2)OC1(C)C 307654906 WIXZJXZTMRTXRA-UHFFFAOYSA-N 234.108 1.517 30 40 BDEB C=CCNC(=O)C(=O)Nc1ccc(CC)cc1 5184172 AOHCONYETGHOKV-UHFFFAOYSA-N 232.283 1.490 30 40 BDEB CC(C)(C)OC(=O)[C@@H]1O[C@@H]1c1ccncc1 13213343 XHUUVFRQUNBJMF-NXEZZACHSA-N 221.256 1.863 30 40 BDEB O=C(O)C(=O)/C=C(\O)c1cccc([N+](=O)[O-])c1 12356960 DBNMRWDKCSKCOM-YVMONPNESA-N 237.167 1.147 30 40 BDEB N#Cc1ccc(N2C[C@H]3CCCC[C@H]3C2)nn1 301972943 UPFKXKIHQMFDOB-PHIMTYICSA-N 228.299 1.975 30 40 BDEB CN(CCC#N)C(=O)CCc1ccco1 20252427 CFEURNZZCMIGOV-UHFFFAOYSA-N 206.245 1.584 30 40 BDEB C#CCOCOCC#C[C@@](C)(O)CCC=C 3161027 HUERSXDLAYMXME-ZDUSSCGKSA-N 222.284 1.331 30 40 BDEB Oc1ccc(Cl)cc1/C=N/Nc1nn[nH]n1 6453152 VJFSCMPVCARPJJ-ONNFQVAWSA-N 238.638 1.005 30 40 BDEB C=CCCC(=O)N[C@](C)(C(=O)O)C1CC1 54399681 FMJLKSOLUYVAOX-NSHDSACASA-N 211.261 1.322 30 40 BDEB CN(C)CC#CCCCCC#CCN(C)C 2282256 QUGIAPBMBFZIRW-UHFFFAOYSA-N 220.360 1.677 30 40 BDEB N#Cc1c(Cl)nsc1NCCCO 48544016 NYORIWOIQJNCNR-UHFFFAOYSA-N 217.681 1.462 30 40 BDEB N#Cc1cccc(NC(=O)CCCC(=O)O)c1 14013067 NINXNHHWQKXJTC-UHFFFAOYSA-N 232.239 1.752 30 40 BDEB NC(=O)c1ccccc1/N=C/c1ccccn1 18142721 PIEITWHBCBZMKX-CXUHLZMHSA-N 225.251 1.931 30 40 BDEB N#Cc1ccc(CN2CCC(=O)CC2)cc1 19516226 IEQBRFVCIRGZLX-UHFFFAOYSA-N 214.268 1.723 30 40 BDEB in-vitro C=CCc1ccc(C[C@@H](N)C(=O)O)cc1 146629959 AAUWMFOSLYKWPH-LLVKDONJSA-N 205.257 1.370 30 40 BDEB C=CCNC(=O)CN(C)Cc1ccccc1 48418608 UIUIEHFSWCWFRZ-UHFFFAOYSA-N 218.300 1.421 30 40 BDEB C=CCNC(=O)[C@H](C)Sc1cc(C#N)ccn1 71918486 WJJJPLDOAWJXGU-VIFPVBQESA-N 247.323 1.736 30 40 BDEB Cc1ccc(/C=C\B2OCCNCCO2)cc1 204901365 CPKXHEJAUDGMRT-SREVYHEPSA-N 231.104 1.672 30 40 BDEB C=CCN1CCN(C(=O)N2CCCCC2)CC1 40487894 HRXZAOFVUPQKRI-UHFFFAOYSA-N 237.347 1.396 30 40 BDEB C=CCOC(=O)CCOCCC(=O)OCC=C 1697009 OTZLHVPGWJOCFJ-UHFFFAOYSA-N 242.271 1.242 30 40 BDEB C=CCNC(=O)[C@@H](C)NCc1ccco1 4969178 OXHMDODNMPMECD-SECBINFHSA-N 208.261 1.060 30 40 BDEB O=c1ccccn1C/C(=N/O)c1ccccc1 6514102 NEBICYDVBPHIOZ-OWBHPGMISA-N 228.251 1.727 30 40 BDEB N#Cc1cc2cccc3c2n(c1=O)CCC3 1741200 XQUIDPSHXPJCIB-UHFFFAOYSA-N 210.236 1.819 30 40 BDEB N#CCCN1C(=O)C2(OCCO2)c2ccccc21 2255762 YCHGSBLEZBFNAF-UHFFFAOYSA-N 244.250 1.146 30 40 BDEB N#Cc1cc(N)cc(I)c1 4046763 ZPXYNZQCHOBURS-UHFFFAOYSA-N 244.035 1.745 30 40 BDEB CNC(=S)N/N=C/c1c[nH]c2ccccc12 4574936 CCUSBMJFLRDBDC-VGOFMYFVSA-N 232.312 1.596 30 40 BDEB C=C(C)CN(C)CC1CCN(C[C@@H](C)O)CC1 69658984 CGGFKBLPGZGGAD-CYBMUJFWSA-N 240.391 1.587 30 40 BDEB N#CC1CCN(C[C@H](O)C(F)(F)F)CC1 79840476 DZITXDGRQVNMLO-QMMMGPOBSA-N 222.210 1.145 30 40 BDEB COc1nc(C#N)ccc1Br 71256511 FTBHJQKTCPDZGF-UHFFFAOYSA-N 213.034 1.724 30 40 BDEB Cc1c(Br)c(C)n(C)c(=O)c1C#N 95215842 LZWXUCHUUKWLBU-UHFFFAOYSA-N 241.088 1.636 30 40 BDEB CC(C)(O)Cn1c(N)nc2cccc(C#N)c21 675082200 WMLCMWJZTLWKTD-UHFFFAOYSA-N 230.271 1.261 30 40 BDEB Cc1nc(C(=O)NO)c2ccccc2n1 5395382 UTMJZWQYVZBMSV-UHFFFAOYSA-N 203.201 1.057 30 40 BDEB C=C(C)CNC(=S)Nc1n[nH]c(SC)n1 16138605 NXHPLUDUBVBRNC-UHFFFAOYSA-N 243.361 1.389 30 40 BDEB C=CCNC(=S)NN1[C@@H](C)CCC[C@H]1C 16608908 XHRMBJJORMQSQF-AOOOYVTPSA-N 227.377 1.814 30 40 BDEB O=[N+]([O-])C1=C/C(=N\Cl)C=C/C1=N\Cl 18251913 ORWDXWWPKIWJHP-DHPVUTNOSA-N 220.015 1.906 30 40 BDEB C#CCOCCCNC(=O)OC(C)(C)C 114218144 QIKPEQVGXKJLEY-UHFFFAOYSA-N 213.277 1.551 30 40 BDEB CCOC(=O)C[C@H](C)[C@H](C#N)C(=O)OCC 1696916 MJBWBQHWBRDLIR-IUCAKERBSA-N 227.260 1.279 30 40 BDEB CCCc1nc2c(nc1C)C(=O)C=CC2=O 1717196 OUQIOKRDNFAZDM-UHFFFAOYSA-N 216.240 1.673 30 40 BDEB CC1=NNC(=O)/C1=C\Nc1cccc(C#N)c1 6493682 IIYYEDHJMJFXGG-XFFZJAGNSA-N 226.239 1.360 30 40 BDEB C=CCc1cc(C(=O)O)cc(OC)c1O 7604059 RQJHCTMKSAXOPH-UHFFFAOYSA-N 208.213 1.828 30 40 BDEB Cc1nnc(Sc2ncccc2C#N)n1C 12554733 NQNDYEZOUBOSLS-UHFFFAOYSA-N 231.284 1.541 30 40 BDEB CN(Cc1ccc(C#N)cc1)C1CCNCC1 36300869 XMCZLWRLCBQFPJ-UHFFFAOYSA-N 229.327 1.742 30 40 BDEB C[C@@H]1C[C@H](Cn2ccn3ncc(C#N)c23)CCO1 329160769 DWNAXQMLQFBGMR-GHMZBOCLSA-N 244.298 1.823 30 40 BDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(c1ncc(C)cn1)C2 253601725 WLCRABGVTUKTAV-XQQFMLRXSA-N 245.326 1.955 30 40 BDEB CN(C)c1ccc(C=Nc2ncn[nH]2)cc1 254715721 VDGRGVXOXODPKW-UHFFFAOYSA-N 215.260 1.621 30 40 BDEB CN(C)/N=C/c1ccc(/C=N/N(C)C)o1 3206768 SMZNAHYTURPPKZ-MKICQXMISA-N 208.265 1.071 30 40 BDEB N#Cc1ccnc(N2CCN(CC3CC3)CC2)c1 42491095 UUMFIJVCRZVXLU-UHFFFAOYSA-N 242.326 1.485 30 40 BDEB C#C[C@H](CNC(=O)OCC)N1CCCCC1 20083203 WGRKAYOJRJUOGG-LLVKDONJSA-N 224.304 1.220 30 40 BDEB CC1=NOC(=O)/C1=C\c1ccc(O)cc1O 8553086 UDLBVOGNJMFIAF-WTKPLQERSA-N 219.196 1.414 30 40 BDEB CCOc1cc(C#N)c(OCC)cc1N 1700547 PPJFZEGZGJURFF-UHFFFAOYSA-N 206.245 1.938 30 40 BDEB Cc1ccc(OC[C@@H]2CO[S@@](=O)O2)cc1 4954169 SGQZGWZFULSXTC-BMIGLBTASA-N 228.269 1.368 30 40 BDEB N/C(=N/O)c1cc(F)cc(C(F)(F)F)c1 6452851 MDZKEGJRUKKGTC-UHFFFAOYSA-N 222.141 1.939 30 40 BDEB O=C(O)COc1ccc(/C=N/O)cc1Cl 452212 PRFCFWMEVHNNQN-NYYWCZLTSA-N 229.619 1.612 30 40 BDEB CC(C)[C@H](C#N)NC(=O)c1ccc2c(c1)OCO2 57535410 UNDGYOBJDBAMPO-JTQLQIEISA-N 246.266 1.693 30 40 BDEB C=CCOc1ccc2nc3n(c(=O)c2c1)CCC3 12900526 AYRLMTDTZVLCAF-UHFFFAOYSA-N 242.278 1.908 30 40 BDEB biogenic CCOc1ccc(C#N)cc1N[C@H](C)C(N)=O 49080563 KFBYGUZCOCCNJQ-MRVPVSSYSA-N 233.271 1.243 30 40 BDEB CCNC(=S)N/N=C(\C)c1ccccn1 6296208 JTHKAYIQGRORJA-MDWZMJQESA-N 222.317 1.290 30 40 BDEB COc1c(CC#N)cc2c(c1OC)OCO2 65336732 MFQUTFNNFIXHHR-UHFFFAOYSA-N 221.212 1.499 30 40 BDEB C[C@H](CO)NC(=O)Nc1ccc(CC#N)cc1 65551964 KYGFKOPMGJENHM-SECBINFHSA-N 233.271 1.255 30 40 BDEB Cc1cccc(/C=N/Nc2nc(=O)c(C)n[nH]2)c1 15987478 LWBWIOQAPJPBHT-NTUHNPAUSA-N 243.270 1.228 30 40 BDEB C#CCNC(=O)N(C[C@@H](C)O)C1CCCCC1 95942730 ORWXLQBYOJYXPO-LLVKDONJSA-N 238.331 1.345 30 40 BDEB COc1ccc(Br)cc1/C(N)=N/O 34961686 MNBJKPWKKFURMB-UHFFFAOYSA-N 245.076 1.552 30 40 BDEB Cc1nc(N)nc(Cc2ccccc2F)c1C#N 223698874 PYFCBXNYVIOJNS-UHFFFAOYSA-N 242.257 1.969 30 40 BDEB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)CC#N 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C=C1CCC(NC(=O)[C@H]2CCC(=O)NC2)CC1 820429019 SUWGAWIDEAGFTA-JTQLQIEISA-N 236.315 1.128 30 40 BDEB CCn1ccc(/C=C/C(=O)c2cnn(C)c2)n1 6637279 IGOXUYQJDMVGLR-SNAWJCMRSA-N 230.271 1.533 30 40 BDEB N#Cc1ccc(NC(=O)CSCCO)cc1 7198359 HDSVRGWLUPPILX-UHFFFAOYSA-N 236.296 1.222 30 40 BDEB Cc1cccc2c(OC[C@H]3CO3)cc(=O)[nH]c12 8652448 KSWTYJNXUHQWJZ-SECBINFHSA-N 231.251 1.614 30 40 BDEB N=C(N)N/N=C/c1ccccc1OC(F)F 3224490 UNYUBBYZANTKSE-LHHJGKSTSA-N 228.202 1.105 30 40 BDEB C=CCN1C(=O)N/C(=C/c2cccn2CC)C1=O 409125794 ACFJBDPLMPRJNS-PKNBQFBNSA-N 245.282 1.587 30 40 BDEB C#CCCN1CCN(c2ccccc2)CC1 70159430 KUEQNDZQNVHEEI-UHFFFAOYSA-N 214.312 1.832 30 40 BDEB CCOC(=O)[C@H](C#N)C(=N)C(F)(F)F 18254733 KPADCPAHXODNAB-SCSAIBSYSA-N 208.139 1.271 30 40 BDEB C#C[C@H](C)OC(=O)[C@@H]1CC(=O)Nc2ccccc21 96442472 JQHLZIUMCVXVHE-GXSJLCMTSA-N 243.262 1.677 30 40 BDEB C#C[C@@H](OC(=O)c1cncc(C)c1)C1CC1 97032395 JOQJDNJVCQRYCD-GFCCVEGCSA-N 215.252 1.959 30 40 BDEB N#CCCn1cc(C=O)c(-c2ccncc2)n1 98209924 NGCJEZJEZUTABN-UHFFFAOYSA-N 226.239 1.671 30 40 BDEB CC[C@@H](C)N/C(N)=N/CCc1nccs1 194688828 FBUQTRWFHZQJSM-MRVPVSSYSA-N 226.349 1.388 30 40 BDEB COc1ccc(C[C@H](N)C#N)cc1Cl 95096684 SUKWRERXCDTVFN-QMMMGPOBSA-N 210.664 1.742 30 40 BDEB CN(C)C(=NC[C@@H]1CCC(C)(C)O1)N(C)C 186887764 JNTYNNBMBFDSTH-JTQLQIEISA-N 227.352 1.423 30 40 BDEB CC(C)(C)c1ccc(/C=N/N=C(N)N)cc1 6075316 QSVVEAXWJNNLQP-OVCLIPMQSA-N 218.304 1.591 30 40 BDEB CC1=C([C@@H]2CO2)C(=O)c2ccccc2C1=O 5554705 WTQASDUMQGOLDV-JTQLQIEISA-N 214.220 1.781 30 40 BDEB C=CCn1nc(C)n2c(cc3occc32)c1=O 12115415 SJCQXYDVHSWFTO-UHFFFAOYSA-N 229.239 1.737 30 40 BDEB N/C(=C\C(=O)c1ccccc1O)C(F)(F)F 17730576 SIGTVEJJSPEBML-UITAMQMPSA-N 231.173 1.980 30 40 BDEB biogenic COc1ccc(-c2n[nH]c(CC#N)n2)cc1 53994821 FNVZLWIVICTCMU-UHFFFAOYSA-N 214.228 1.546 30 40 BDEB COc1ccc(O)c(/C=N/N2CCOCC2)c1 3307607 SRIHYRPKWCERQH-UKTHLTGXSA-N 236.271 1.067 30 40 BDEB C/C(=N\O)c1ccc2c(c1)NC(=O)CO2 12946219 JPFVCHWGLZNTHF-WUXMJOGZSA-N 206.201 1.216 30 40 BDEB N#Cc1cc(Cl)ccc1N1CC[C@H](C(N)=O)C1 69780106 VOLSMHNNNSOACM-QMMMGPOBSA-N 249.701 1.523 30 40 BDEB N#Cc1c[nH]c2c(F)c(F)c(F)cc2c1=O 19519113 QERDUNPZZRICRK-UHFFFAOYSA-N 224.141 1.817 30 40 BDEB in-vitro C/N=C(\NCCOC)NCCc1cccs1 72271822 BPUMQNUOQREYJX-UHFFFAOYSA-N 241.360 1.102 30 40 BDEB CNC(=NCCc1cc(F)c(F)c(F)c1)NC 97052782 JPGMXBHYTGRGCV-UHFFFAOYSA-N 245.248 1.441 30 40 BDEB COC(=O)CN(CC#N)C[C@@H]1CCCC[C@@H]1C 97108463 AGQYMEBZTFSOQR-RYUDHWBXSA-N 238.331 1.811 30 40 BDEB C=CCN(c1ccc(C#N)cc1)S(C)(=O)=O 89484406 NLLBWOJUCFIBQP-UHFFFAOYSA-N 236.296 1.510 30 40 BDEB C=C(C)CNC(=S)NC1CCC(O)CC1 47807010 NCKLAYCEJQVZON-UHFFFAOYSA-N 228.361 1.330 30 40 BDEB CN(CCc1ccccc1)C(=O)CC#N 57491184 VBCFJMZMEQMDLR-UHFFFAOYSA-N 202.257 1.601 30 40 BDEB CS(=O)(=O)OCCCC(F)(F)F 2540422 IMWQVSSRLXGHOO-UHFFFAOYSA-N 206.185 1.305 30 40 BDEB COc1ccc(/C=N/OCC(=O)O)cc1OC 5661857 CDZYLSIKUXZYHK-WUXMJOGZSA-N 239.227 1.139 30 40 BDEB N/C(COc1ccc(Cl)cc1)=N/O 4390411 VEFDYICPJUXKSJ-UHFFFAOYSA-N 200.625 1.465 30 40 BDEB in-vitro CCNC(=S)Nc1ccccc1C#N 13991294 CANLKVGVDGBEFZ-UHFFFAOYSA-N 205.286 1.865 30 40 BDEB NC(=O)c1ccccc1N/C=C1\CCCC1=O 527779 UVDAJMGDLMZETP-CMDGGOBGSA-N 230.267 1.834 30 40 BDEB CC(=O)OCCN(CCC#N)c1ccccc1 2243088 RRGWFPOSTSQIQE-UHFFFAOYSA-N 232.283 1.970 30 40 BDEB N#Cc1ccccc1OCCSc1ncn[nH]1 37139293 YHPSOPCCIKBMAD-UHFFFAOYSA-N 246.295 1.847 30 40 BDEB CC[C@H](Oc1cccc(C)c1)C(=O)NCC#N 96454254 OBDULRHIYYLSCL-LBPRGKRZSA-N 232.283 1.792 30 40 BDEB CC(=O)c1c[nH]c2cc(C#N)ccc2c1=O 225815936 STVRGDUQQPPTNA-UHFFFAOYSA-N 212.208 1.602 30 40 BDEB CC(C)(C#N)/C(O)=N/c1nnc2n1CCCC2 96500323 DEDFWPITMXCWKZ-UHFFFAOYSA-N 233.275 1.752 30 40 BDEB CNc1nn(-c2ccc(C)cc2)nc1C#N 256049091 YCGMBVATPMUZGW-UHFFFAOYSA-N 213.244 1.489 30 40 BDEB COc1ccc(Cn2nc(C)nc2C)cc1C#N 87833486 JYJMYHGLSLZOGD-UHFFFAOYSA-N 242.282 1.824 30 40 BDEB CCN(C[C@@H](C)C#N)[C@H]1CCN(C(C)C)C1=O 245289892 FXZKOGYYYPDUFT-RYUDHWBXSA-N 237.347 1.477 30 40 BDEB COc1ccc(/C=N/n2c(C)nnc2C)cc1O 3038410 ZRBSEYJWVQSISV-NTUHNPAUSA-N 246.270 1.491 30 40 BDEB COc1cccc([C@H]2OC(=O)C(O)=C2C(C)=O)c1 6855426 ITWUJJIBGPNMDD-GFCCVEGCSA-N 248.234 1.694 30 40 BDEB CCN(C[C@@H](C)C#N)C(=O)c1ccc(C)[nH]c1=O 75122871 UYBZTYCLMNCUKH-VIFPVBQESA-N 247.298 1.305 30 40 BDEB COC[C@H](C)NC(=O)COc1cccc(C#N)c1 7984487 NSGZYDBCHVDTHP-JTQLQIEISA-N 248.282 1.088 30 40 BDEB Cn1cccc1C(=O)NCC#Cc1ccccc1 12947698 CHMATAFGFQUSKN-UHFFFAOYSA-N 238.290 1.807 30 40 BDEB C/C=C/CC/C=C/CC(=O)[C@H]1O[C@H]1C(N)=O 4556377 SAPZVGRYQFNLJK-JLFWSNMNSA-N 223.272 1.111 30 40 BDEB CCN(CCO)C(=O)Nc1ccc(C#N)cc1 31663113 SUVRMYSOZWCPIC-UHFFFAOYSA-N 233.271 1.404 30 40 BDEB C=CCN(CCOC)c1nccn2nc(C)cc12 225491990 ZXLCCDNROQBISI-UHFFFAOYSA-N 246.314 1.677 30 40 BDEB N/C(=N\O)c1cc(-c2ccccc2)ccn1 98071544 GVVWJORRKZUUGF-UHFFFAOYSA-N 213.240 1.843 30 40 BDEB C#C[C@H](C)OC(=O)c1ccc(OC)cc1 34455432 MCMBSSVQGJIJFQ-VIFPVBQESA-N 204.225 1.874 30 40 BDEB N#CC1CCN(Cc2cccnc2)CC1 57875475 ZUNAPJZLZHZSDO-UHFFFAOYSA-N 201.273 1.817 30 40 BDEB C=CCOC(=O)c1cc(O)c(O)c(O)c1 112984328 BSXCVNIQHJJAHQ-UHFFFAOYSA-N 210.185 1.146 30 40 BDEB N#C/C(=N/O)C(=O)Nc1cccc(Cl)c1 101390793 CHFJVWQHAWMDQR-JYRVWZFOSA-N 223.619 1.632 30 40 BDEB CCOC(=O)/C(C#N)=N/Nc1ccc(F)cc1 351296 CSAREPWCCGMGME-XNTDXEJSSA-N 235.218 1.680 30 40 BDEB CN(C)c1ccc(/N=C2\C=CC(=O)O2)cc1 100375659 ONKVSFPEKBQJSL-ACCUITESSA-N 216.240 1.896 30 40 BDEB CC1(C)[C@]2(C(=O)O)CC[C@@]1(C)/C(=N\N)C2 103088534 RHFYQGSVOPZKPI-JHQQAASPSA-N 210.277 1.602 30 40 BDEB C=C(C)CN1CCN(C[C@H](C)O)[C@H](CC)C1 106908708 WABYGVUMEMDYQB-QWHCGFSZSA-N 226.364 1.340 30 40 BDEB C#CCNC(=O)CCc1ccccc1O 26259672 UKDNKNZLJODGRY-UHFFFAOYSA-N 203.241 1.074 30 40 BDEB C[C@](N)(C#N)COc1ccc(F)c(F)c1 45213623 OARQYBMWGIPPEQ-JTQLQIEISA-N 212.199 1.585 30 40 BDEB in-vitro N#Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)O)c1 19394886 JHIJYZGZWQRVRK-LLVKDONJSA-N 244.250 1.247 30 40 BDEB C=CCN1CC(=O)c2ccccc2S1(=O)=O 5274941 WQKAOJYBIVJDRR-UHFFFAOYSA-N 237.280 1.060 30 40 BDEB CC#CCOc1ccc(NC(=O)COC)cc1 97144585 OXUGWESULHJVBU-UHFFFAOYSA-N 233.267 1.674 30 40 BDEB C=CCNS(=O)(=O)c1ccc2c(c1)CCN2 20130433 AUCGAJKOFGYSPJ-UHFFFAOYSA-N 238.312 1.119 30 40 BDEB C[C@@]12CC[C@H]3C[C@]1(C(=O)NO)OC[C@]32C 217600491 UDJWLHOFZKRTGA-CDEVMZEPSA-N 211.261 1.087 30 40 BDEB CCOC(=O)c1cc(C2CC2)[nH]c(=O)c1C#N 34085084 CKILXHUEBXQOCA-UHFFFAOYSA-N 232.239 1.301 30 40 BDEB CCOC(=O)[C@H](C=O)Cc1ccccc1 73739659 QHBTZSFSMHRNCB-NSHDSACASA-N 206.241 1.607 30 40 BDEB CCOc1ccc(N2CC(=O)[C@H](C#N)C2)cc1 72206656 OTYDUCBJOFGNIO-SNVBAGLBSA-N 230.267 1.614 30 40 BDEB N#Cc1cnc(Nc2cccc(F)c2)nc1N 78400875 URTFWXMZZAGGOO-UHFFFAOYSA-N 229.218 1.813 30 40 BDEB CCOC(=O)c1sc(CC)c(C#N)c1N 82291902 WIXVRERAVALXJB-UHFFFAOYSA-N 224.285 1.941 30 40 BDEB O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1CCC(O)CC1 257345289 OTIGUBJASOPQBM-VDAVHSROSA-N 224.304 1.072 30 40 BDEB CCC[C@@H](C#N)NC(=O)c1scnc1C 40352768 VFNUNARYTNUNGQ-QMMMGPOBSA-N 223.301 1.874 30 40 BDEB CO/N=C(\C)c1ccc(-n2cnnn2)cc1 98055175 WEQZFFCQLKJERT-XYOKQWHBSA-N 217.232 1.033 30 40 BDEB COC(OC)/C(=N\N(C)C)c1ccccc1 5048606 VTZVILPRFZFJKX-QBFSEMIESA-N 222.288 1.571 30 40 BDEB CSC(=S)N/N=C/c1ccco1 154941 GXKUREAZOGOVFL-VMPITWQZSA-N 200.288 1.851 30 40 BDEB C#CCNC(=O)CN1CCCc2cc(F)ccc21 26624005 XWLZGVQKIWUOMP-UHFFFAOYSA-N 246.285 1.328 30 40 BDEB N#CCCN(N)C(=S)Nc1ccccc1 3246030 YIHATSHKLSLANV-UHFFFAOYSA-N 220.301 1.473 30 40 BDEB Cc1nn(CCC#N)c(C)c1CCC(=O)O 12804196 NKLXFIZDENWOEQ-UHFFFAOYSA-N 221.260 1.431 30 40 BDEB in-vitro C=CCNC(=O)Cn1cc(C=O)c2ccccc21 13608922 GCQLDPMGRPHBNV-UHFFFAOYSA-N 242.278 1.756 30 40 BDEB N#Cc1ncn(Cc2cccc3cccnc23)n1 14144539 TVEVHGKIYMNRNM-UHFFFAOYSA-N 235.250 1.746 30 40 BDEB CCOc1ccc(C(=O)NCC#N)cc1 4611362 FIGRBIMULGRYQE-UHFFFAOYSA-N 204.229 1.339 30 40 BDEB C=CCCC(=O)Nc1nc(COC)ns1 97086432 XFJCMWZSSVJICH-UHFFFAOYSA-N 227.289 1.589 30 40 BDEB CCC(C)(C)[C@H]1CCCN1CC(=O)NCC#N 84721037 XLHFTNWQDUCXED-LLVKDONJSA-N 237.347 1.527 30 40 BDEB C[C@@H](CC#N)N(C)C(=O)[C@H]1Cc2ccccc2O1 63094019 WQRALSHOOCPJBN-GXFFZTMASA-N 244.294 1.751 30 40 BDEB CN1C(=O)/C(=N\O)c2c(Cl)cccc21 46085030 HJKQUUJQHLUFHX-FLIBITNWSA-N 210.620 1.495 30 40 BDEB C[C@@H](NCC#N)c1ccc(-n2ccnn2)cc1 96492456 OOOMYLMUXOUNSQ-SNVBAGLBSA-N 227.271 1.441 30 40 BDEB C=CCC[C@H](O)CN1CCC[C@@H](C)[C@H]1CO 230177096 YPBAZLVAFLAQDD-FRRDWIJNSA-N 227.348 1.406 30 40 BDEB CC(=O)NN1C[C@@]2(C)[C@H]3CC[C@@]2(C)[C@@]1(C#N)C3 245204251 HCHRTCZRDAPBQV-RVMXOQNASA-N 233.315 1.442 30 40 BDEB N#Cc1nc(Br)cnc1Cl 82046608 FAOLIJWZYYNLRZ-UHFFFAOYSA-N 218.441 1.764 30 40 BDEB in-vitro COC(=O)CN(CC#N)Cc1cccc(C#N)c1 78968879 JJHOJYRXOMIXBF-UHFFFAOYSA-N 243.266 1.057 30 40 BDEB CN(CCC#N)C(=S)N[C@@H]1C[C@H]2CC[C@H]1C2 103248853 UOKGBAIBFTUFTB-GARJFASQSA-N 237.372 1.895 30 40 BDEB CC/N=C(\NCC)NC[C@H]1CCCS1 97227583 SYEYYSBHGQMMGD-SECBINFHSA-N 215.366 1.457 30 40 BDEB CSC(=S)N(C)/N=C\c1ccccn1 16956327 KFGWPDLLHQSBGF-XFFZJAGNSA-N 225.342 1.995 30 40 BDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(C)C)CCO2 2055714781 RKALTHODCBOISW-JHJVBQTASA-N 225.332 1.829 30 40 BDEB N#C[C@@]1(C(N)=O)O[C@H]1c1ccccc1Cl 1737090 WCSCPOAGZYIJED-WCBMZHEXSA-N 222.631 1.159 30 40 BDEB C=CCC[C@]1(C)NN=C2N=C(O)C(C)=NN21 4279903 NUSJWFVPEILRHU-SNVBAGLBSA-N 221.264 1.191 30 40 BDEB CC(=O)/C=C1/CC(=O)Nc2ccccc2N1 104275118 RCYMCAMDQNXWCC-TWGQIWQCSA-N 216.240 1.914 30 40 BDEB CC(=O)C1=C(O)C(=O)N(C)[C@H]1c1ccccc1O 57509567 OHBQYAOUSDYCER-NSHDSACASA-N 247.250 1.306 30 40 BDEB C=CCNC(=O)CCNc1ccccc1 58357693 KYFBSUFTVOZBRQ-UHFFFAOYSA-N 204.273 1.791 30 40 BDEB N#Cc1cccc2c3c(cnc12)C(=O)OCCO3 62719778 LAUIDJMQLGSTQE-UHFFFAOYSA-N 240.218 1.656 30 40 BDEB N#CCCNCCCCCCNCCC#N 3885454 ABYBSKYSXDSVJG-UHFFFAOYSA-N 222.336 1.553 30 40 BDEB C/C(=N\Nc1nc(=O)c(C)n[nH]1)c1ccccc1 16264988 GDHSILRQLDZEFD-RIYZIHGNSA-N 243.270 1.309 30 40 BDEB N#Cc1ccc(N2CCC[C@@H]2C(=O)O)cc1 19867208 QXPDICRRGHNHKO-LLVKDONJSA-N 216.240 1.612 30 40 BDEB CC[C@@H](C)[C@@H](O)CNC(=O)c1ccc(C#N)cn1 95417414 CVTWQAVCYMAQOS-SKDRFNHKSA-N 247.298 1.090 30 40 BDEB N#C[C@H](c1cccc(F)c1)N1CCOCC1 26830541 DJQGAUXZZNJOHY-GFCCVEGCSA-N 220.247 1.723 30 40 BDEB O=[N+]([O-])c1cccc(/C=N\n2cncn2)c1 35104003 SADURGNDALSFLV-WZUFQYTHSA-N 217.188 1.069 30 40 BDEB C=CCOC(=O)SC(=S)OCN(C)C 31614409 KENJHXRVBMIZFW-UHFFFAOYSA-N 235.330 1.863 30 40 BDEB COC(=O)[C@H](C#N)c1ccc(OC)c(OC)c1 49827093 DUGGTIYZQSBNOY-SECBINFHSA-N 235.239 1.484 30 40 BDEB CC(C)(C)OC(=O)N1CCC(=O)[C@@](C)(C#N)C1 306426515 KGDSEJVFBRXIPV-LBPRGKRZSA-N 238.287 1.726 30 40 BDEB N#Cc1cc(N)n(-c2ccc(Cl)cc2)n1 14985531 LNZMMFVVUWDTTK-UHFFFAOYSA-N 218.647 1.980 30 40 BDEB CNC(=S)N/N=C/c1ccc(F)cc1 5353523 GNNAFHBQPPWCKK-WUXMJOGZSA-N 211.265 1.254 30 40 BDEB CCCCCCCNCCC(=O)NC 100016230 JPLHWFMSCHROAX-UHFFFAOYSA-N 200.326 1.683 30 40 BDEB CCc1nc(SCC(N)=O)c(C#N)cc1C 49868 HKAHSVRCLNPQOK-UHFFFAOYSA-N 235.312 1.402 30 40 BDEB CS(=O)(=O)c1ccc(C(=O)CC#N)cc1 54967245 AAUIEJAFZHNSCC-UHFFFAOYSA-N 223.253 1.186 30 40 BDEB Cc1n[nH]c(Nc2cccc(C#N)c2)nc1=O 7996497 SYPHUKLXVXIMAZ-UHFFFAOYSA-N 227.227 1.089 30 40 BDEB C=CCNCc1ccc(-n2cncn2)c(C)c1 119576353 JATSFHRTAKDXHU-UHFFFAOYSA-N 228.299 1.851 30 40 BDEB CC[C@@H](C)S(=O)(=O)/N=C(\O)c1cscn1 97107173 SQPCINJOTXPVTJ-ZCFIWIBFSA-N 248.329 1.576 30 40 BDEB CCOC(=O)Cc1ccc(OC[C@H]2CO2)cc1 35645920 QZHLDJPUZBXUSM-LBPRGKRZSA-N 236.267 1.570 30 40 BDEB in-vitro CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CC#N 83264784 MTGZWGYHTWLMSR-VIFPVBQESA-N 238.287 1.869 30 40 BDEB COC(=O)c1cc(C#N)cnc1C(C)C 96529557 HRFWSWIXCHMGRX-UHFFFAOYSA-N 204.229 1.863 30 40 BDEB CN1C[C@@H]2CCN(C(=O)C3(C#N)CCCC3)[C@@H]2C1 590445849 TXDXISVXDOWLKA-NWDGAFQWSA-N 247.342 1.233 30 40 BDEB C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1C[C@@H](O)C(=C)[C@@H]12 169405672 XFVLNEYIZGZDHP-XHJNMGKDSA-N 246.306 1.987 30 40 BDEB biogenic,in-vitro CCNC(=S)N/N=C/c1cc(C)n(C)c1C 6349343 PMSAOAIWAPTTFW-NTUHNPAUSA-N 238.360 1.460 30 40 BDEB N#Cc1cc2c(c(C(=O)O)c1)OCCO2 90563228 QPLDPOAHODHBEP-UHFFFAOYSA-N 205.169 1.028 30 40 BDEB in-vitro COCCNC(=S)N/N=C1/C[C@H]2CC=C[C@@H]12 36223764 LBCSEZSRIIMBIN-CVFBAYSTSA-N 239.344 1.049 30 40 BDEB CCC(=O)N1CCC(=NN2CCCCC2)CC1 64306017 RKCZBGXDCRNCLT-UHFFFAOYSA-N 237.347 1.861 30 40 BDEB CCSc1nc(N)c(C#N)cc1C#N 18123027 QYNCWPHBIVFAPF-UHFFFAOYSA-N 204.258 1.519 30 40 BDEB C=CC[C@H](C)[C@@H](C)N1C[C@H](O)C[C@H]1C(=O)OC 97084378 OYUOCBIJPCJSRR-QCNOEVLYSA-N 241.331 1.195 30 40 BDEB CC#CCNc1cccc(C(N)=O)c1C 97230969 MWNUBIRVAQMMRM-UHFFFAOYSA-N 202.257 1.529 30 40 BDEB CC[C@@H](CC#N)OC(=O)c1cnn(CC)c1 188100888 XSKGAPHSWIDOFD-JTQLQIEISA-N 221.260 1.752 30 40 BDEB C=CCNc1ccc2nnc(C(C)C)n2n1 32073747 NWINCRMUUOYIHT-UHFFFAOYSA-N 217.276 1.846 30 40 BDEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)CN 79420513 ABZUFTFSOHUXMQ-UHFFFAOYSA-N 231.299 1.254 30 40 BDEB CCCCn1nc(COC)c(C#N)c1N 225831916 TUECGDUPJAALHR-UHFFFAOYSA-N 208.265 1.283 30 40 BDEB O=C1C=CC=C/C1=C(\CBr)NO 142296210 CSPDSROQWXPCCY-SREVYHEPSA-N 230.061 1.309 30 40 BDEB in-vitro COc1nc(C#C[Si](C)(C)C)ncc1F 203840912 OQHNTYOREJUAIU-UHFFFAOYSA-N 224.311 1.853 30 40 BDEB C=CCNC(=S)N/N=C/c1ccsc1 2571080 SRZHMALTQLRXTD-IZZDOVSWSA-N 225.342 1.732 30 40 BDEB COc1ccc([C@@H](C#N)OC(C)=O)cc1 1700240 IVJAHTMZHLEDFC-LLVKDONJSA-N 205.213 1.823 30 40 BDEB C=CCN1CC(=O)C(c2ccccc2)=C1N 3181508 NCPSJTPXVYMGFO-UHFFFAOYSA-N 214.268 1.385 30 40 BDEB CCOC(=O)c1cnc2c(C#N)cccc2c1N 62719761 QGBFHTFGHPLYKS-UHFFFAOYSA-N 241.250 1.865 30 40 BDEB Cc1ccc(NC(=O)CC#N)cc1[N+](=O)[O-] 6278692 HXAJTHOHODTNIC-UHFFFAOYSA-N 219.200 1.755 30 40 BDEB N#Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1 66345468 HOOUHIHOAOOMPE-UHFFFAOYSA-N 214.184 1.652 30 40 BDEB COC[C@@H](C)NC(=O)COc1cccc(C#N)c1 7984490 NSGZYDBCHVDTHP-SNVBAGLBSA-N 248.282 1.088 30 40 BDEB C=CCNC[C@H](O)COc1cccc(C)c1C 26919724 BRSQIMHOUSISDQ-ZDUSSCGKSA-N 235.327 1.819 30 40 BDEB Cc1cc(=O)n(Cc2ccc(C#N)cc2)cn1 40728285 QNUAAXGVYPLUAU-UHFFFAOYSA-N 225.251 1.472 30 40 BDEB COC[C@H](C)NC(=O)c1ccc(C#N)c(C)n1 32815973 URJKBHLQXZPGCB-QMMMGPOBSA-N 233.271 1.026 30 40 BDEB C=CCC[C@@H](O)CN1CCC[C@H]([C@@H](C)O)C1 89933149 JZDDUWCUHABRTD-FRRDWIJNSA-N 227.348 1.406 30 40 BDEB N#Cc1ccc(CN2CCCC[C@H]2CN)cc1 91365818 YKMPNYXJKCXUMA-AWEZNQCLSA-N 229.327 1.871 30 40 BDEB CC1(C)OB(c2cc(O)ccc2C=O)OC1(C)C 206122747 BOZJXIONILLPKF-UHFFFAOYSA-N 248.087 1.504 30 40 BDEB C[C@H](C#N)CNC(=O)CCC(=O)OC(C)(C)C 192418938 OJESINLSPRLKAN-SECBINFHSA-N 240.303 1.384 30 40 BDEB CSC(=N)N/N=C\c1ccc([N+](=O)[O-])cc1 15974508 PSZJYHCMUWEZJY-WDZFZDKYSA-N 238.272 1.816 30 40 BDEB CN(C)/C=C(\Br)C=[N+](C)C 19872621 JHBXCYFIVGIZRY-UHFFFAOYSA-N 206.107 1.127 30 40 BDEB N#Cc1cc(N2C[C@@H]3CCC[C@@]3(CO)C2)ccn1 1888844035 CWWLPSUKPXXFBI-FZMZJTMJSA-N 243.310 1.552 30 40 BDEB N#Cc1ccc(C(=O)NCc2cccnc2)cc1 17168853 NSDGECHYSDYQOR-UHFFFAOYSA-N 237.262 1.883 30 40 BDEB N#Cc1cc2c(nc1SCC(=O)O)CCC2 86906 OQWUGRYMRCDWMR-UHFFFAOYSA-N 234.280 1.619 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1ccc(OC)cc1 258173 SBKXSFJHCGQDMW-SNVBAGLBSA-N 233.223 1.191 30 40 BDEB C=C(Cl)COC(=O)[C@H](C)OC(C)=O 2042856 UXKJQIFNZKQADY-LURJTMIESA-N 206.625 1.234 30 40 BDEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C(=N/O)C2=O 100363572 XGAFRMCEJGTINK-QHLBEESQSA-N 209.245 1.411 30 40 BDEB CCC[C@@H](O)CCC(=O)C1=C(O)CCC1=O 101176058 XELANFVNQQLZSI-MRVPVSSYSA-N 226.272 1.672 30 40 BDEB COC(=O)N1N=Cc2ccccc2[C@H]1C#N 977116 PHFPZOGOWKCDHT-SNVBAGLBSA-N 215.212 1.667 30 40 BDEB Cc1nnc(N2C[C@@H](C)O[C@H](C)C2)c(C#N)c1C 24052528 OBYFUAJTJZXLRS-RKDXNWHRSA-N 246.314 1.579 30 40 BDEB CC(=O)Nc1ccc(C(=O)OCC#N)cc1 3282220 KHWCCTGXVIBQKD-UHFFFAOYSA-N 218.212 1.325 30 40 BDEB C[C@@H](O)/C=C/[C@H]1C(CO)=CC(=O)CC1(C)C 13333838 NSPUEQDFCJBNBF-DMKSKQPMSA-N 224.300 1.457 30 40 BDEB biogenic,in-vitro C=C(Cl)CN1C[C@H](C(N)=O)CC[C@H]1C 69509390 UHSDQSVUZBZLNG-RKDXNWHRSA-N 216.712 1.325 30 40 BDEB C=C(C)CN1CCN(CCOC)[C@H](C)C1 69706644 WCRYHXNOSHGKBO-GFCCVEGCSA-N 212.337 1.215 30 40 BDEB C[C@H](NC[C@H](C#N)CCC#N)[C@H](C)n1cccn1 72269891 LIHKPULQHLYWOV-AVGNSLFASA-N 245.330 1.866 30 40 BDEB C=C1CC[C@@H]([C@@H]2NC(=O)NC2=O)C1(C)C 26460579 NQXWFUCLDXZLDS-YUMQZZPRSA-N 208.261 1.187 30 40 BDEB Cc1cc(C#N)cnc1I 72225949 SMXWCONWQNYLHW-UHFFFAOYSA-N 244.035 1.866 30 40 BDEB C#CCNC(=O)N1C[C@H](C)CCC[C@@H]1C 80565705 IMCHVARHQMHUCA-MNOVXSKESA-N 208.305 1.840 30 40 BDEB COC(=O)[C@H](C)N(C)Cc1cccc(C#N)c1 61948143 JZUBHBVADSKPHC-JTQLQIEISA-N 232.283 1.552 30 40 BDEB COC1=CC(=O)C(=NO)c2ccccc21 299888744 VZDSXOWJTHNRGS-UHFFFAOYSA-N 203.197 1.435 30 40 BDEB CCC[C@H](C#N)NC(=O)CCOC(C)C 69594033 HDJKOIZRRADCGA-SNVBAGLBSA-N 212.293 1.610 30 40 BDEB COC(=O)C(/C=C\C(=O)C(F)(F)F)=C(/C)N 100274050 CAPMVVIFURWOMI-OUPQRBNQSA-N 237.177 1.080 30 40 BDEB Cc1ccsc1/C=N/[C@H]1CCS(=O)(=O)C1 16741749 OTXJGOYSHPKZMH-CAXXOGMASA-N 243.353 1.663 30 40 BDEB NC1=C(S)C(=O)c2ccccc2C1=O 100565925 KOWUSQUHRUZOIH-UHFFFAOYSA-N 205.238 1.166 30 40 BDEB C[C@@H](c1ccccc1)N(C)CC(=O)NCCC#N 44889332 LDRVLAQQRQDKRJ-LBPRGKRZSA-N 245.326 1.709 30 40 BDEB CC(/C=C/c1ccccc1)=N\n1nnnc1N 5816874 QYSPDKVEDIPQGS-HTEJKWGNSA-N 228.259 1.193 30 40 BDEB C[C@H](O)CNc1ccc([N+](=O)[O-])cc1C#N 6911584 DPYPXKQVNMBNQM-ZETCQYMHSA-N 221.216 1.259 30 40 BDEB C=CCOc1ccc(CN(C)[C@@H](C)C(N)=O)cc1 6979056 HBQNLNQGYRUQFI-NSHDSACASA-N 248.326 1.557 30 40 BDEB N#Cc1cc(CN2CC[C@@H](O)C2)ccc1F 96483864 CXODXGNSRDIBFY-LLVKDONJSA-N 220.247 1.264 30 40 BDEB C#CCN[C@H](CO)c1ccc(CC)cc1 97238431 HOFZKRCKXLZUQC-CYBMUJFWSA-N 203.285 1.505 30 40 BDEB C=CCC[C@H](CC)N[C@H]1CCC(=O)N(C)C1 95968257 SBZDRJGAANYBLP-RYUDHWBXSA-N 224.348 1.942 30 40 BDEB CC[C@]1(c2ccccc2)O[C@@H]1C(=O)OC 39209959 IVSSJPVCAUQOBE-ZYHUDNBSSA-N 206.241 1.864 30 40 BDEB N#Cc1ccccc1CN1CCC[C@H](CN)C1 44529198 SARAOLAMOMSUJF-GFCCVEGCSA-N 229.327 1.729 30 40 BDEB O=C(/C=[N+](\[O-])[C@@H]1CCC/C1=N/O)c1ccccc1 107134473 FJVSTQFBKBCZRQ-IMVOGVOYSA-N 246.266 1.833 30 40 BDEB C=CCN(CCO)Cc1cnc2ccc(C)cn12 93512434 DXZBCMMWOUWELA-UHFFFAOYSA-N 245.326 1.623 30 40 BDEB C=C(C)C[C@H](CO)NC(=O)OC(C)(C)C 118183988 OCJXNJVRQVFDHA-SECBINFHSA-N 215.293 1.838 30 40 BDEB C/C=C/C=C1\OC(C)=C(C(=O)OCC)C1=O 17105735 UNYZOHAVVZXXMT-YVRRMWDWSA-N 222.240 1.883 30 40 BDEB CC[C@@H](C)OS(=O)(=O)c1ccccc1N 20155257 VSRCKYDTHWUEGE-MRVPVSSYSA-N 229.301 1.773 30 40 BDEB N#Cc1ccc(NC(=S)NC(=O)C2CC2)cc1 3257186 IOLBZJVSNCDRMI-UHFFFAOYSA-N 245.307 1.781 30 40 BDEB CN1CCN(/N=C/c2ccc(F)cc2)CC1 3226103 GQAHXGTUJDQGRX-GXDHUFHOSA-N 221.279 1.407 30 40 BDEB CC/N=C(/NCC)NCc1cccc(F)c1 58304777 NHFDCCDUHBNZJS-UHFFFAOYSA-N 223.295 1.901 30 40 BDEB N#Cc1cccc(NC(=O)c2ccc(=O)[nH]c2)c1 16043691 ZSABPZNXZPGAHA-UHFFFAOYSA-N 239.234 1.499 30 40 BDEB C#CCN(C)[C@@H](CO)c1ccc(OC)cc1 71904363 IXCNCPZDXXPJEA-ZDUSSCGKSA-N 219.284 1.294 30 40 BDEB CN(C)CCN(C)C(=O)C#Cc1ccccc1 85360380 OCQWBQNBYBFMHK-UHFFFAOYSA-N 230.311 1.058 30 40 BDEB CCOC(=O)/C=N/Nc1ccc(Cl)nn1 32919020 XMHYMUJSAGJEBY-BJMVGYQFSA-N 228.639 1.091 30 40 BDEB Cc1ccc(N/N=C(/C#N)C(N)=O)c(C)c1 96465751 AJVPIXZMYKPODF-GDNBJRDFSA-N 216.244 1.080 30 40 BDEB COc1ccc(OC)c(C#CC[C@@H](C)O)c1 95632979 MASSBPJRYJCNDA-SNVBAGLBSA-N 220.268 1.826 30 40 BDEB C[C@H](CC#N)N(C)c1cnc(C#N)cn1 83644846 DSKPQSIUIQRRHL-MRVPVSSYSA-N 201.233 1.087 30 40 BDEB N#CCCCCN1C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2O1 110649009 CXKSZLDEFRQWJK-FDYHWXHSSA-N 220.316 1.789 30 40 BDEB CC(=O)/C(=C\c1ccco1)C(=O)CCN(C)C 5618604 NHLQUGRRMPYAOO-FMIVXFBMSA-N 235.283 1.773 30 40 BDEB COc1ccc(C[C@@H](C#N)C(=O)O)cc1 16697654 QILGOCXNADJVBY-VIFPVBQESA-N 205.213 1.462 30 40 BDEB CN(C)c1ccc(/C=N/C(C)(C)CO)cc1 18176070 CPXACEKHIDXTOL-NTEUORMPSA-N 220.316 1.942 30 40 BDEB CCOC(=O)/C(O)=C/C(=O)c1ccc(C)o1 100021726 FZQZAPYYSLHGTO-TWGQIWQCSA-N 224.212 1.776 30 40 BDEB O=c1[nH]c2cc3c(cc2cc1/C=N/O)OCO3 4905266 UHKXVOKPBJAKSK-UUILKARUSA-N 232.195 1.065 30 40 BDEB COC(=O)[C@H]1C(C)=CC(=O)C[C@H]1C(C)C 492625 HSQPQEKBIHGLEZ-QWRGUYRKSA-N 210.273 1.967 30 40 BDEB O=C1C=C(O)[C@H](C(=O)O)[C@H](c2ccccc2)C1 4812277 XYNPWEXGEXTCLB-CMPLNLGQSA-N 232.235 1.886 30 40 BDEB Cc1cnn(C2CN(C[C@@H](C#N)CCC#N)C2)c1 72254005 MHTGRUAJWLHATC-GFCCVEGCSA-N 243.314 1.492 30 40 BDEB CC#CCOc1ccc(C(=O)OC)cc1OC 97002754 RXJINAILXSKTMS-UHFFFAOYSA-N 234.251 1.884 30 40 BDEB CC[C@H](CC#N)NC(=O)c1ccc(O)cc1O 97140566 AVJYJMLVGGLCJM-MRVPVSSYSA-N 234.255 1.520 30 40 BDEB C#CCN[C@H](CCCO)c1ccccc1 95985325 AOXCMPLPHCGUTL-CYBMUJFWSA-N 203.285 1.723 30 40 BDEB N#C[C@H]1CC(c2cc(F)cc(F)c2)=NO1 217838379 YTMJVHJEKUWCMU-SECBINFHSA-N 208.167 1.981 30 40 BDEB C=Cc1nc(C#N)c(N2CCOCC2)o1 36644029 BSOMDUXDNMTCMS-UHFFFAOYSA-N 205.217 1.026 30 40 BDEB Cc1cccc(Nc2ncc(C#N)c(N)n2)c1 78400885 SLKPIAUJQHFIOL-UHFFFAOYSA-N 225.255 1.983 30 40 BDEB COc1ccc(F)cc1C#CC(C)(C)O 59241311 MBBUSXXEEXQNDC-UHFFFAOYSA-N 208.232 1.957 30 40 BDEB Cc1[nH]c(=S)c(C#N)c(C)c1CC(=O)O 212466587 SGNSFDQDXAAFLR-UHFFFAOYSA-N 222.269 1.860 30 40 BDEB CN(C)c1c(N)cc(C#N)n1C[C@H]1CCCO1 225863486 RDJDHSNUCMCKLW-SNVBAGLBSA-N 234.303 1.187 30 40 BDEB N#CC1(CO)CC(OCc2ccccc2)C1 96509107 DVMFHLBEGPBHHP-UHFFFAOYSA-N 217.268 1.868 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H](C=O)C[C@@H](C=O)C1 242687945 VASIIZIKFWXXCT-NXEZZACHSA-N 241.287 1.257 30 40 BDEB C/C=C/C(=O)NCC#CCN1CCCCC1 85470563 IMDITSDVAVJAIK-KRXBUXKQSA-N 220.316 1.168 30 40 BDEB COc1ccc(OC)c(/C=N/C(C)(C)CO)c1 17747326 VFZFPMUDRKPLRS-RIYZIHGNSA-N 237.299 1.894 30 40 BDEB COc1cc(/C=N/O)cc(Cl)c1O 2578526 CXSNUUZXGFDBCX-ONNFQVAWSA-N 201.609 1.862 30 40 BDEB N/C(=N\O)c1ccc(C(F)(F)F)cc1F 6320991 KIGZVOJZOIQLOZ-UHFFFAOYSA-N 222.141 1.939 30 40 BDEB CC(/C=N/NC(N)=S)=C\c1ccccc1 12362154 UDHXJFQOGOOBCQ-AVPQAVFTSA-N 219.313 1.909 30 40 BDEB COC(=O)[C@@H]1C(O)=CC(=O)[C@H]2CCCC[C@@H]21 4879614 MRQAPASIOWPHFB-LAEOZQHASA-N 224.256 1.607 30 40 BDEB CC/C=N\Nc1cnnc(O)c1Cl 8652395 QXIOESBSAAZTFA-OQFOIZHKSA-N 200.629 1.643 30 40 BDEB C=C(Cl)/C=N\C(=O)N[C@@H](O)C(=C)Cl 104323288 CQPKEZIEFYDHAY-ORJYTWDTSA-N 223.059 1.590 30 40 BDEB C#CCNC(=O)c1ccc([N+](=O)[O-])c(C)c1 12588314 XBSUDZKRTLXOTD-UHFFFAOYSA-N 218.212 1.266 30 40 BDEB Cn1cc(NC(=O)C2(C#N)CCCC2)cn1 25307383 PGNFRJJTYQOJNK-UHFFFAOYSA-N 218.260 1.443 30 40 BDEB CN(CC(=O)NC1CC1)c1cccc(F)c1C#N 26227370 SIAAJHOQRJNADR-UHFFFAOYSA-N 247.273 1.412 30 40 BDEB N#Cc1c(F)cccc1N1CCC[C@H]1CO 62609937 DFBRBTPZBHBJBS-VIFPVBQESA-N 220.247 1.658 30 40 BDEB NC(N)=Nc1cc(C(F)(F)F)ccc1F 62667464 PAOYJAIFEPYNRM-UHFFFAOYSA-N 221.157 1.749 30 40 BDEB C/C(=N/NC(N)=S)c1cccc([N+](=O)[O-])c1 4039976 NFJPLHYZNDOBTD-WDZFZDKYSA-N 238.272 1.152 30 40 BDEB COC[C@H](C#N)NC(=O)CCNc1ccccc1 95987156 SINPMPWEPNPOAA-LBPRGKRZSA-N 247.298 1.143 30 40 BDEB C=CCNC(=O)N(CCCCO)C1CC1 75093354 LOWMBPQMMXJGBA-UHFFFAOYSA-N 212.293 1.119 30 40 BDEB C#CCC(C)(C)OC[C@@H](O)CN1CCCCC1 28295167 GPBKIEXKUNZFBT-ZDUSSCGKSA-N 239.359 1.652 30 40 BDEB N#CC1CCN(C(=O)NC2CCOCC2)CC1 62525535 BIXPIDXLLWNFOX-UHFFFAOYSA-N 237.303 1.111 30 40 BDEB COCC(=O)[C@@H](C#N)c1ccc(C)cc1 36631434 NBPUVBWSJORFOQ-NSHDSACASA-N 203.241 1.818 30 40 BDEB CCN(c1ccc(CC#N)cc1)S(C)(=O)=O 226106149 WCPOCSBVFJRULU-UHFFFAOYSA-N 238.312 1.539 30 40 BDEB C=C(O)[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1 199883545 KVBXIOBAWAOKKO-LLVKDONJSA-N 220.228 1.681 30 40 BDEB N#Cc1cc(N2CCCCC2=O)cnc1N 199747736 VNIIVGZNIOUYAJ-UHFFFAOYSA-N 216.244 1.052 30 40 BDEB C[C@H]1[C@@H](CO)CCCN1c1ccc(C#N)nc1 591200699 CYYJSTNWWSOFBJ-WDEREUQCSA-N 231.299 1.550 30 40 BDEB COC(=O)C(/C=C\C(=O)C(F)(F)F)=C(\C)N 100037530 CAPMVVIFURWOMI-DNVGVPOPSA-N 237.177 1.080 30 40 BDEB CC/N=C(/NCC)NCCc1ccsc1 97199634 ZXDXDGXTEMFHBV-UHFFFAOYSA-N 225.361 1.866 30 40 BDEB C[C@H]1[C@@H]2C[C@H](C/C2=N/NC(N)=S)C1(C)C 100046519 FFVDDDDYYODYEL-ABTGUHCZSA-N 225.361 1.878 30 40 BDEB O=C(/C(Cl)=N/O)c1ccc(O)c(O)c1 104327970 ZSVQBNPIBKJYIE-NTMALXAHSA-N 215.592 1.307 30 40 BDEB COC(=O)/C(C#N)=N\Nc1ccc(F)cc1 12404061 GQRPWYYOWWUFRA-ZROIWOOFSA-N 221.191 1.290 30 40 BDEB N#Cc1ccnc(OCC2CCNCC2)c1 51869700 XUBFRLUQYTYAQZ-UHFFFAOYSA-N 217.272 1.332 30 40 BDEB Oc1ccc(/C=N/N2CCCCC2)c(O)c1O 3279645 AVMNKOVFCTUHBA-MDWZMJQESA-N 236.271 1.623 30 40 BDEB CCCCNC(=O)[C@@H]1CC[C@H](C)N(CC#N)C1 58363846 ADPGTEMPIBHIAM-NWDGAFQWSA-N 237.347 1.527 30 40 BDEB C=CCc1ccc(C)cc1S(=O)(=O)O 87493277 FSGPHFBIPVBCFD-UHFFFAOYSA-N 212.270 1.970 30 40 BDEB CN(C)c1nnc(SCCCC#N)s1 78565516 MKYLECMHUHHIJW-UHFFFAOYSA-N 228.346 2.000 30 40 BDEB CC(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 95349774 QMNILVKNHFBROH-UHFFFAOYSA-N 244.294 1.948 30 40 BDEB C=CCn1ncc(OC)c(Br)c1=O 38998845 KKDDTGVOXIRUCR-UHFFFAOYSA-N 245.076 1.200 30 40 BDEB COc1ccc(/C=N\n2cnnc2)cc1 31829225 BNEVLLSLBKNREQ-MLPAPPSSSA-N 202.217 1.169 30 40 BDEB Cn1ccc(COc2cccc(C#N)c2)cc1=O 42089715 WKKXWFYCIQFLPA-UHFFFAOYSA-N 240.262 1.836 30 40 BDEB C[C@H]1CN(c2cccnc2C#N)C[C@@H](C)[S@]1=O 570254710 RLPXHNNYCXYJCB-PCCFMPIBSA-N 249.339 1.299 30 40 BDEB O=C1N/C(=N/CCO)S/C1=C\c1ccccc1 585659332 PKTZFNLSDWKSSL-NTMALXAHSA-N 248.307 1.239 30 40 BDEB CN1CCCN(c2cccc(F)c2C#N)CC1 49402640 AZEIHPGYTWCIMC-UHFFFAOYSA-N 233.290 1.839 30 40 BDEB CC/N=C(/N)N[C@@H]1CC[C@@H](SC)C1 72791093 SSKAJTSKEVHBGZ-HTQZYQBOSA-N 201.339 1.195 30 40 BDEB C[C@H](C[C@H]1CO1)NC(=O)OC(C)(C)C 1535643804 OCWWJVGITPNGQB-SFYZADRCSA-N 201.266 1.689 30 40 BDEB COc1cccc(/C=N/C(C)(C)CO)c1 18023726 ZDPJAMDAYYGPHL-MDWZMJQESA-N 207.273 1.885 30 40 BDEB C#CCCOc1ccc(CC(=O)O)cc1 19843645 LDHMVRJGAUKPPO-UHFFFAOYSA-N 204.225 1.716 30 40 BDEB Cc1nnc(S)n1/N=C/c1cccnc1 5603326 BQKPPBBKTNNUCB-IZZDOVSWSA-N 219.273 1.152 30 40 BDEB Cc1nnc(N2CCC[C@H](CO)C2)c(C#N)c1C 40217317 VJNFGSFMTROONE-NSHDSACASA-N 246.314 1.174 30 40 BDEB CC1(C)c2ccccc2N2CC(=O)N(O)[C@@]21C 1280545 LNYZEEPFXQQPFD-CYBMUJFWSA-N 232.283 1.732 30 40 BDEB C[C@H](CCC#CC(=O)O)O[C@@H]1CCCCO1 1642767 FPHLQDZWQSLPMK-ZYHUDNBSSA-N 226.272 1.786 30 40 BDEB CCCCn1c(C)cc(C)c(/C(N)=N/O)c1=O 11866602 CFOMHULVELKLAT-UHFFFAOYSA-N 237.303 1.360 30 40 BDEB O=CC(C=O)c1nc2ccccc2s1 100299843 GLWZFRHMESBEJN-UHFFFAOYSA-N 205.238 1.778 30 40 BDEB COC(=O)[C@@H]1CNC[C@H]1c1ccc(C#N)cc1 56958589 ZDBJRAVHOPFWTB-NWDGAFQWSA-N 230.267 1.034 30 40 BDEB CC1=NN(c2ccccc2)C(=O)[C@H]1[N+](=O)[O-] 100037915 SHDODAWQDZOSFQ-VIFPVBQESA-N 219.200 1.054 30 40 BDEB CO/N=C1/C(=O)Nc2cc(N3CCCC3)ccc21 43953586 CWISRFVOZXJKLC-UHFFFAOYSA-N 245.282 1.589 30 40 BDEB CN(CCC#N)Cc1noc(-c2ccoc2)n1 72311991 AREOQGOHRITSDO-UHFFFAOYSA-N 232.243 1.675 30 40 BDEB C=CCCCN1CCSC[C@@H]1CC(=O)OC 89400777 AAVYJQNHWPDFAY-NSHDSACASA-N 243.372 1.933 30 40 BDEB Cc1cc(Cl)ccc1S(=O)(=O)NCC#N 89591309 VZQDPUADJVABLR-UHFFFAOYSA-N 244.703 1.450 30 40 BDEB C#CCN1C(=O)S/C(=C\c2ccc[nH]2)C1=O 409133498 MASDPCHLIRRNCJ-CLFYSBASSA-N 232.264 1.684 30 40 BDEB Cc1nnc(/N=C(\O)[C@H](C)N2CCCC2)s1 20027036 SJDKFBXQKQSMEZ-ZETCQYMHSA-N 240.332 1.919 30 40 BDEB COc1ccccc1/C=C\C(=O)[C@H]1COCN1 73296600 BAVZROYHOCSCFZ-JMEBYUIHSA-N 233.267 1.223 30 40 BDEB CC1(C)[C@]2(C)CC[C@@]1(C(=O)NO)CC2=O 217592863 DURFECMHOHGJSW-MNOVXSKESA-N 211.261 1.277 30 40 BDEB F[C@H](C(F)(F)F)C(F)(F)COC[C@H]1CO1 38171681 OHNPHEFKAOEHSF-WHFBIAKZSA-N 238.127 1.938 30 40 BDEB Cc1cnc([C@H](C)C/N=C(/N)N(C)C)s1 97375085 ZOJCOLKMKOBYBS-SSDOTTSWSA-N 226.349 1.431 30 40 BDEB O=C1C=C(Cl)C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 103448537 LNRANVGBMBSCMY-AJSHEINVSA-N 208.644 1.699 30 40 BDEB COC(=O)c1cc(C#N)cc(C(=O)O)c1 14984995 WHSHUFHWIYUPNQ-UHFFFAOYSA-N 205.169 1.043 30 40 BDEB in-vitro C/C(=N\CCN)c1cc2ccccc2oc1=O 5369861 QMLPEBOXFLDYRL-OQLLNIDSSA-N 230.267 1.561 30 40 BDEB COc1ccc(NC(=O)CC#N)cc1OC 3885167 FQSFOQOBZIALFQ-UHFFFAOYSA-N 220.228 1.556 30 40 BDEB in-vitro C/C(=N/n1cnnc1)c1ccc(O)cc1 17994915 NIMAFFJOGSTDPK-JYRVWZFOSA-N 202.217 1.256 30 40 BDEB N#Cc1cccc(Sc2cnccn2)n1 81622653 QERSAHRCGCWUKU-UHFFFAOYSA-N 214.253 1.894 30 40 BDEB in-vitro COC(=O)[C@@H]1[C@H](c2ccccc2)C1(C#N)C#N 1591017 MQKJLLDSSVRDDE-QWRGUYRKSA-N 226.235 1.607 30 40 BDEB O=C1C=C(NCc2ccccn2)CCC1 22127111 LQBPHIGLKARMPY-UHFFFAOYSA-N 202.257 1.808 30 40 BDEB CN1CCN(/N=C/c2ccccc2F)CC1 3225295 TZELVFPVVRYRCX-GXDHUFHOSA-N 221.279 1.407 30 40 BDEB C#CCN(Cc1ccc(C#N)o1)CC1CC1 92099465 QCKUULYRQABVFE-UHFFFAOYSA-N 214.268 1.996 30 40 BDEB C/C(=N\O)c1cc(C(F)(F)F)n(C)n1 408715279 AMIUJCSIBFVVOE-UUILKARUSA-N 207.155 1.637 30 40 BDEB Cc1ccc(C(=O)C(=O)N(CC#N)C2CC2)cc1 96999834 YJQZTCVTHBGXFH-UHFFFAOYSA-N 242.278 1.692 30 40 BDEB CNCc1cc(B2OC(C)(C)C(C)(C)O2)co1 1535538962 QUZQBFXGSOKFOM-UHFFFAOYSA-N 237.108 1.298 30 40 BDEB C=CCNC(=O)c1cccnc1N(C)C 36175458 DWZLDWUCNQBVBW-UHFFFAOYSA-N 205.261 1.063 30 40 BDEB C=C(C)/C=N\NS(=O)(=O)c1ccc(C)cc1 31716611 DFRBAKOXXPWJNC-WQLSENKSSA-N 238.312 1.835 30 40 BDEB N#Cc1ccc(CN2CCN3CCC[C@H]3C2)cc1 245318989 YRMLYZYGBMZMGW-HNNXBMFYSA-N 241.338 1.838 30 40 BDEB C=CCNc1ccc(N)cc1C(=O)OC 225455036 HMXNQVWYAKDCOX-UHFFFAOYSA-N 206.245 1.653 30 40 BDEB COc1ccccc1/C=N/n1c(C)nnc1S 5547785 ZYNFGKGIYFJDCC-KPKJPENVSA-N 248.311 1.766 30 40 BDEB Cc1cc(=O)[nH]c(NN=C2CCCCC2)n1 17354015 VHMFWROFBFWIGM-UHFFFAOYSA-N 220.276 1.810 30 40 BDEB N#CCC(=O)Nc1cccc2cn[nH]c12 82275159 DZHZRHCRCUPJCZ-UHFFFAOYSA-N 200.201 1.415 30 40 BDEB COC(=O)/C(O)=C/C(=O)c1ccc(C#N)cc1 100022517 POVHHHSJQNORPX-WDZFZDKYSA-N 231.207 1.356 30 40 BDEB C=C(C)CN(CC)C(=O)[C@H]1CC(=O)N(CC)C1 46195450 JEQFSHDMEHVSFU-NSHDSACASA-N 238.331 1.279 30 40 BDEB CC[C@H](OC1CCCC1)C(=O)N[C@H](C)C#N 89941862 QQAVBMQRIXELBB-KOLCDFICSA-N 224.304 1.752 30 40 BDEB Cc1c(CNCC[C@@H]2CCCO2)cc(C#N)n1C 75762457 RKCXZSSDUVINRD-AWEZNQCLSA-N 247.342 1.864 30 40 BDEB CC[C@H](C)S(=O)(=O)/N=C(\O)c1ccoc1 97107184 AZGNYLLLMQFBBQ-ZETCQYMHSA-N 231.273 1.713 30 40 BDEB COC(=O)[C@@H]1O[C@@]1(C)c1ccccc1OC 84324070 VLYREJMJQZGCTP-JQWIXIFHSA-N 222.240 1.482 30 40 BDEB N#Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 40538128 PPNDSTAHLCIETG-UHFFFAOYSA-N 248.263 1.466 30 40 BDEB CCCCc1nn(CCOC)c(N)c1C#N 225837609 ZZIWRXAKSBBRMT-UHFFFAOYSA-N 222.292 1.326 30 40 BDEB CC1(C)[C@@H]2CC[C@@]1(C)C(O)=C2C(=O)C(=O)O 95929160 WGKAYAGSYUSGLX-INWYIAFRSA-N 224.256 1.908 30 40 BDEB N#Cc1ccc2c(n1)C[C@H]1CCO[C@H]1O2 252487750 IBDYMWAGJFDYIF-HQJQHLMTSA-N 202.213 1.251 30 40 BDEB COC(=O)/C(=N/Nc1ccccc1F)C(C)=O 105250579 CMGCSNAVUZSAEG-GXDHUFHOSA-N 238.218 1.356 30 40 BDEB C=C1[C@@]2(C(N)=O)CC[C@@H](C2)[C@@]1(C)CCC(=O)O 575602549 SYUGGHLFIXZYSZ-TVYUQYBPSA-N 237.299 1.699 30 40 BDEB CN(C[C@@H]1CCCOC1)C[C@H](C#N)CCC#N 95395985 GCJUYTIZMUKGJK-STQMWFEESA-N 235.331 1.788 30 40 BDEB C#CCOC[C@@H]1CO[C@](C)(c2ccccc2)O1 2144185 ODLOKNAJMFKLBB-KGLIPLIRSA-N 232.279 1.925 30 40 BDEB COC(=O)/C=N/Nc1ccccc1[N+](=O)[O-] 16189578 DYVQVHVSIOXNFM-UXBLZVDNSA-N 223.188 1.166 30 40 BDEB Cc1ccc(/C=N/N2CCN(C)CC2)o1 3225519 JFYIAKJYYMDENT-FMIVXFBMSA-N 207.277 1.169 30 40 BDEB N#C[C@@H](c1ccccc1)[C@@H]1CCS(=O)(=O)C1 1717514 TUALSPUGHQLLAD-NEPJUHHUSA-N 235.308 1.728 30 40 BDEB N#Cc1ccc([C@H]2CCC(=O)CC2=O)cc1 100938543 JNKNSZACCQOMMS-GFCCVEGCSA-N 213.236 1.964 30 40 BDEB CC1=NN=C(N/N=C/c2ccc(C)cc2)[C@@H]1N 105502687 IILSLIXICUBERC-LLUUXILJSA-N 229.287 1.034 30 40 BDEB COCCC/N=C(/N)N1CCC[C@H](C)C1 104152688 DNZUDXJUGRWMCN-JTQLQIEISA-N 213.325 1.070 30 40 BDEB C#CCNC(=O)[C@@H](C)Sc1ccc(OC)cc1 25368594 FUFDTHMZUSHWIH-SNVBAGLBSA-N 249.335 1.925 30 40 BDEB N#CCOC(=O)c1cccnc1SCC#N 3413263 IGNOIXRUJYCWDS-UHFFFAOYSA-N 233.252 1.378 30 40 BDEB C/C(=N/NC(N)=S)c1ccc([N+](=O)[O-])cc1 5412096 LLXZVONSOWGFJC-WDZFZDKYSA-N 238.272 1.152 30 40 BDEB C[C@H](CC#N)N(C)C(=O)c1ccnc(N(C)C)c1 78421141 ISYYXTLTNFYAJM-SNVBAGLBSA-N 246.314 1.522 30 40 BDEB Cc1ccc(Nc2nc(O)nc(O)c2C#N)cc1 46089217 WRVZXTXKIINKMR-UHFFFAOYSA-N 242.238 1.812 30 40 BDEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccoc1 96184333 HRHCAWNEAFSJHD-QWHCGFSZSA-N 246.310 1.754 30 40 BDEB CO[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F 91251950 CXOBIGBNBLZQJA-UWTATZPHSA-N 230.079 1.784 30 40 BDEB COC(=O)[C@H](C#N)[C@@H](C#N)c1ccc(OC)cc1 96096207 DYTBPMLKOMKYNA-NWDGAFQWSA-N 244.250 1.615 30 40 BDEB C=C(C)CN1CCN(c2ccccc2)C(=O)C1=O 1888849653 AHFZWLNWZAAAKF-UHFFFAOYSA-N 244.294 1.438 30 40 BDEB C/N=C1/c2cc3ccccc3n2CCN1C 12341709 KUVUDFQVOWJFTR-YPKPFQOOSA-N 213.284 1.963 30 40 BDEB biogenic C/C(C[C@]1(O)C(=O)N(C)c2ccccc21)=N\O 12436899 YYHDTQKJGZYRKU-FMNNIJNLSA-N 234.255 1.091 30 40 BDEB N#Cc1ccc(Cn2cnc(C#N)n2)cc1 12910093 XZEHBQNTOKPVCW-UHFFFAOYSA-N 209.212 1.070 30 40 BDEB C=CCCCN1CCC[C@H](NC(=O)C2CC2)C1 1713792393 LECATCRHCWCAMG-ZDUSSCGKSA-N 236.359 1.943 30 40 BDEB CN1CCC(C#N)(N2CCCCC2)CC1 11728782 IDYMFGHEQYDZDU-UHFFFAOYSA-N 207.321 1.460 30 40 BDEB O=CC(C=O)c1ccc(Br)cc1 100000531 PRLAEKVWSOXWMG-UHFFFAOYSA-N 227.057 1.931 30 40 BDEB COc1ccc2nc(N=C3NCCN3)sc2c1 59878189 AVHVXXSCVQVWKP-UHFFFAOYSA-N 248.311 1.485 30 40 BDEB COC(=O)c1cc2c(c(OC)c1)O[C@@H](C#N)CN2 43827680 RXJTWAFCDQAWFT-QMMMGPOBSA-N 248.238 1.178 30 40 BDEB Cc1csc(C2=C(N)N(C(C)C)CC2=O)n1 13683657 ISYNPGVIWGXHNX-UHFFFAOYSA-N 237.328 1.372 30 40 BDEB C=CCNc1nc2ccccc2c(=O)[nH]1 18142819 ZETWMYAXMHEBAD-UHFFFAOYSA-N 201.229 1.521 30 40 BDEB C#CCN(C)Cc1ccc2c(c1C)OCO2 38917492 CNJDDYITSWAMBY-UHFFFAOYSA-N 217.268 1.789 30 40 BDEB N#Cc1ccc(N[C@@H]2C[C@H]3CC[C@@H]2O3)nc1 87689585 JLCHVVPVUJKAIO-MXWKQRLJSA-N 215.256 1.685 30 40 BDEB C=C[C@@H](C)NC(=O)N1CCO[C@](C)(CC)C1 195574882 CFKDHXWEYYYADH-ZYHUDNBSSA-N 226.320 1.771 30 40 BDEB C[C@@]12CC[C@@H]3C[C@]1(C#N)N([N+](=O)[O-])C[C@]32C 245204270 KFBZGFJRHWJDSU-CHWFTXMASA-N 221.260 1.582 30 40 BDEB C#C[C@@H](NC[C@@H](O)c1ccccc1)[C@@H]1CCCO1 390834403 YDMRTROADGGPEA-KFWWJZLASA-N 245.322 1.490 30 40 BDEB COc1ccccc1C(=O)/C=C(\O)C(=O)O 106679632 KKQBNRKMXFLWER-TWGQIWQCSA-N 222.196 1.404 30 40 BDEB CC(=O)Nc1cccc(NCCC#N)c1 5313805 SXAFYCXJRMPQKO-UHFFFAOYSA-N 203.245 1.971 30 40 BDEB C=CC[N+]1(CC=C)C[C@@H](C)[C@@H](O)C[C@H]1C 500313 HXYOEAIXJQKOJY-UPJWGTAASA-N 210.341 1.964 30 40 BDEB C[C@@H]1C[C@@H]1C(=O)OCc1ccnc(C#N)c1 75104114 PGODHTFBUHQQQP-KCJUWKMLSA-N 216.240 1.652 30 40 BDEB Cc1cc(Nc2ccc(C#N)cn2)nn1C 89600868 KPSCLFAIEASUEL-UHFFFAOYSA-N 213.244 1.739 30 40 BDEB Clc1ccc(/C=N/n2cnnc2)s1 3033214 BXEFCOTWYFZNIW-QDEBKDIKSA-N 212.665 1.875 30 40 BDEB C/N=C(/N[C@@H]1C[C@H]1C)N(C)CCOCC1CC1 95975806 BDHJJMWVWTXONV-ZYHUDNBSSA-N 239.363 1.329 30 40 BDEB CN(C)/C(N)=N/CCc1ccc(Cl)cc1 225544804 LQNXVAIIXYOTHO-UHFFFAOYSA-N 225.723 1.759 30 40 BDEB C=C(C)CN1CCN(C[C@H](O)C(C)(C)C)CC1 69630298 CQVLGVCGQSTRJP-ZDUSSCGKSA-N 240.391 1.587 30 40 BDEB CC(C)[C@@H](/N=C(\O)c1ccccn1)C(=O)O 82067963 TZRRISNEOUTNSA-SECBINFHSA-N 222.244 1.495 30 40 BDEB in-vitro COc1cc(CC#N)c(NC(C)=O)cc1OC 1705988 JMAGXQNMNACWGJ-UHFFFAOYSA-N 234.255 1.728 30 40 BDEB CN(C)/C=N/c1cccc2nsnc12 12410084 XGSDDADAQMHBAA-UXBLZVDNSA-N 206.274 1.913 30 40 BDEB CN(C)C[C@H](C#N)[C@@H](O)c1ccccc1 20283225 WCZVTQMRUOZDCR-RYUDHWBXSA-N 204.273 1.421 30 40 BDEB in-vitro CC[C@@](C)(C#N)NC(=O)c1ccc2c(c1)OCO2 40358246 BYAJYXYDNWQVLG-ZDUSSCGKSA-N 246.266 1.837 30 40 BDEB C=CCCC1(CCC)C(=O)NC(=O)NC1=O 1710383 ICPITLPKVXADTH-UHFFFAOYSA-N 224.260 1.105 30 40 BDEB N#Cc1cc(Br)ccc1NN 3676563 DRRWWLZFQOCJMA-UHFFFAOYSA-N 212.050 1.606 30 40 BDEB CC(C)OS(=O)(=O)c1cccc(N)c1 20155336 SOWSSCOFSZAWRZ-UHFFFAOYSA-N 215.274 1.383 30 40 BDEB C=CCOc1ccc(/C=N/NC(=N)N)cc1 57932191 KXGWXRKXIJGJEQ-RIYZIHGNSA-N 218.260 1.068 30 40 BDEB N/C(=N\O)c1ccsc1-n1cccc1 6943466 MIPZJFNLQDPSMB-UHFFFAOYSA-N 207.258 1.633 30 40 BDEB C=CCn1c(=O)cnc2cc(F)c(F)cc21 71910973 WCARSVATDXBWFE-UHFFFAOYSA-N 222.194 1.861 30 40 BDEB Cc1nn(Cc2cc(F)ccc2F)c(N)c1C#N 97014892 VTZRRIWTXBDZLT-UHFFFAOYSA-N 248.236 1.972 30 40 BDEB Cc1ccc(S(=O)(=O)[C@H]2C[C@H]2C#N)cc1 147086927 USNUCVNHMLAAPV-ONGXEEELSA-N 221.281 1.681 30 40 BDEB CS(=O)(=O)OC[C@H]1CCc2ccccc21 95347860 CAGQBHMUTKYQIO-SNVBAGLBSA-N 226.297 1.693 30 40 BDEB in-vitro C/C(=N\O)c1cc([N+](=O)[O-])c(O)cc1O 5700830 AUMWNWNSGZHSPB-RUDMXATFSA-N 212.161 1.204 30 40 BDEB N#Cc1ccc(F)nc1Br 307169501 YIBSTCJILUAXMZ-UHFFFAOYSA-N 200.998 1.855 30 40 BDEB CC(C)N1CCN(c2ncccc2C#N)CC1 35149116 PYSSOJCCRQRHPZ-UHFFFAOYSA-N 230.315 1.484 30 40 BDEB COCCCNC(=O)c1cccc(C#N)c1 28700265 OXBSBRAKJKFEOL-UHFFFAOYSA-N 218.256 1.325 30 40 BDEB C=CCNC(=S)/N=c1/ccccn1CCC 100691054 XIVACNZRYBFJFI-KAMYIIQDSA-N 235.356 1.859 30 40 BDEB CC[C@@]1(C)NOC(=O)c2ccccc2N1 1016479 ZXJIDNGKWHTEFI-LLVKDONJSA-N 206.245 1.900 30 40 BDEB C[C@@H](SCc1ccccc1)C(=O)NCC#N 58191587 RDVPPDUESAPDSJ-SNVBAGLBSA-N 234.324 1.948 30 40 BDEB C#CCN(C)Cc1ccc(N2CCOCC2)cc1 69382796 YKEAZZYFIPBNGC-UHFFFAOYSA-N 244.338 1.588 30 40 BDEB CCCNS(=O)(=O)c1ccc(C#N)cc1 7376511 QTGBJVYBFRDBBW-UHFFFAOYSA-N 224.285 1.247 30 40 BDEB Cc1cc(N2CCCC2)ncc1/C=N/O 72223465 FZJKZQCSIRXGNV-MDWZMJQESA-N 205.261 1.798 30 40 BDEB N#Cc1cc(C(F)(F)F)ccc1NN 83324989 SYFPPDYYRWSGEP-UHFFFAOYSA-N 201.151 1.863 30 40 BDEB Cn1nc(OCc2ccc(F)cc2)c(C#N)c1N 225829453 DTGXTYZIPXHANM-UHFFFAOYSA-N 246.245 1.592 30 40 BDEB C=C[C@@H](C)NC(=O)NCC1(OC)CCC1 97235953 BKGLTBRNZPKELR-SECBINFHSA-N 212.293 1.429 30 40 BDEB C[C@H](/C(=N/O)c1ccccc1)S(C)(=O)=O 96524472 YGBNSGKDDXHUME-OZEWEUHLSA-N 227.285 1.298 30 40 BDEB CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1C#N 252516871 XMJHQJYINOXKAY-HBNTYKKESA-N 221.281 1.337 30 40 BDEB O=C(O)c1ccc(/N=C2\NCCS2)cc1 96516570 XJZXMOLEYHSGIZ-UHFFFAOYSA-N 222.269 1.709 30 40 BDEB c1ccc(CO[C@@H]2[C@H]3CO[C@H](O3)[C@H]3O[C@@H]32)cc1 100016527 YVZYNXNBLFZJNU-NJMOYASZSA-N 234.251 1.094 30 40 BDEB CCN(C[C@@H](C)C#N)[C@@H]1CCN(C(C)C)C1=O 96485283 FXZKOGYYYPDUFT-NWDGAFQWSA-N 237.347 1.477 30 40 BDEB C/C(CC(C)C)=N/N=c1/[nH]c(C)cc(=O)[nH]1 4775360 AOZYBNVRQPUAAG-ZROIWOOFSA-N 222.292 1.334 30 40 BDEB in-vitro COc1ccc(C#N)cc1OCCN(C)C 11864616 QLMQCAYNYPHUQM-UHFFFAOYSA-N 220.272 1.507 30 40 BDEB C(C#Cc1cccnc1)#Cc1cccnc1 16429884 OXLKEFMFRSZXGO-UHFFFAOYSA-N 204.232 1.880 30 40 BDEB C=CCOC1=C2CC[C@H](O)[C@]2(C)CCC1=O 1620219 ZRKHWASNCRZRPX-WCQYABFASA-N 222.284 1.967 30 40 BDEB CN(C)/C=C1\COc2ccccc2C1=O 29763397 GMSGZAPXOBAWPT-VQHVLOKHSA-N 203.241 1.707 30 40 BDEB CC[C@H](C#N)Oc1cc(CN)ccc1OC 43538653 WQYBHJWEURGHRU-SNVBAGLBSA-N 220.272 1.835 30 40 BDEB in-vitro N#C[C@H](C(=O)NC1CCCC1)C(=O)C1CCCC1 48554964 JMLYFAGQUYFPAT-LBPRGKRZSA-N 248.326 1.944 30 40 BDEB C[C@@H](C#N)CNc1cc(Cl)nc(N)n1 80757942 PVRZDVWPKSQNNE-YFKPBYRVSA-N 211.656 1.284 30 40 BDEB C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1 83813972 FJOMKZCZBVJOKH-LLVKDONJSA-N 215.300 1.352 30 40 BDEB in-vitro CCCCC(=O)C1C(C#N)(C#N)C1(C#N)C#N 66088760 NDVCPVIFSLDVKV-UHFFFAOYSA-N 226.239 1.443 30 40 BDEB C=CCNC(=S)Nc1ncccc1OC 225277450 LDRDMQQXBUMFSR-UHFFFAOYSA-N 223.301 1.563 30 40 BDEB CC(C)(C)c1cnc(Cn2cnc(C#N)n2)o1 44911957 UAGPCRLZHSAKRJ-UHFFFAOYSA-N 231.259 1.484 30 40 BDEB CCCCOc1nc(N)cc(N)c1C#N 44018769 KGSIUERKXPFSNI-UHFFFAOYSA-N 206.249 1.297 30 40 BDEB CC(C)(C)OC(=O)Nc1ccnc(CC#N)n1 199831155 DKGKVVWMZRRLIY-UHFFFAOYSA-N 234.259 1.890 30 40 BDEB C=C(Cl)CN(C)Cc1nc([C@@H](C)OC)no1 96452803 TVQVAULMWIGONY-MRVPVSSYSA-N 245.710 1.961 30 40 BDEB CCOC(=O)C(=O)C#Cc1ccccc1 5324863 XFVPFMQSFVCXOQ-UHFFFAOYSA-N 202.209 1.170 30 40 BDEB CSc1nc2cc(C)ccn2c(=N)c1C#N 96191620 FXQIFSYEBYWMMQ-UHFFFAOYSA-N 230.296 1.716 30 40 BDEB C=CCOC(=O)[C@@H](C)CC(C)(C)[N+](=O)[O-] 1681458 FZPILZBHSRCVRR-QMMMGPOBSA-N 215.249 1.797 30 40 BDEB NC(=O)[C@H]1OC1(c1ccccc1)c1ccccc1 2042240 PEWNYSHBYPBZQC-CYBMUJFWSA-N 239.274 1.814 30 40 BDEB CCNC(=S)Nc1cccc(C#N)c1 2645330 CGGWDEXKNUAVDC-UHFFFAOYSA-N 205.286 1.865 30 40 BDEB CCOCCCn1c(C)c(C)c(C#N)c1N 4205574 OWMASLMSKGJZHR-UHFFFAOYSA-N 221.304 1.985 30 40 BDEB C[C@@](O)(CNC(=O)c1cccc(C#N)c1)C1CC1 62021581 CXYHZHSXVHWYER-CQSZACIVSA-N 244.294 1.449 30 40 BDEB C#CCNC(=O)CSc1ccc(OC)cc1 19366687 JJKQAJBPRIKASS-UHFFFAOYSA-N 235.308 1.537 30 40 BDEB N#CCN1CCN(CC(F)(F)C(F)F)CC1 79311773 PRQFPZNRRNKFRB-UHFFFAOYSA-N 239.216 1.028 30 40 BDEB C=CCCC(=O)NCCn1ccnc1C 62021883 AJZGZKGHBHFQNJ-UHFFFAOYSA-N 207.277 1.274 30 40 BDEB Cc1ccc(C(=O)NC[C@@H]2CO2)cc1C 95096928 SYQCSTFPCFTTAI-LLVKDONJSA-N 205.257 1.432 30 40 BDEB C#CCNC(=O)/C=C/c1sccc1C 32504162 AHCZNYPAGXFWSB-SNAWJCMRSA-N 205.282 1.819 30 40 BDEB Cc1ccc(S(=O)(=O)/C(C#N)=N\O)cc1 100015971 DRSUYPDLWGTIFL-LUAWRHEFSA-N 224.241 1.080 30 40 BDEB N#CC1(c2ccccc2)CCN(C(N)=S)CC1 5899864 NXHXPISLGKJBBS-UHFFFAOYSA-N 245.351 1.787 30 40 BDEB CC1=Nc2ncnn2/C1=N/Nc1ccccc1 17142210 YXFCCJWSEIKWNA-MHWRWJLKSA-N 226.243 1.658 30 40 BDEB C=CCNC(=O)NCc1ccccc1COC 26145460 MNZVMMYIZPEJRL-UHFFFAOYSA-N 234.299 1.818 30 40 BDEB C=CCOC(=O)CC(=O)c1ccccc1 1716758 UDLGHAZAGPRBHU-UHFFFAOYSA-N 204.225 1.989 30 40 BDEB CSc1nc2ccccn2c(=O)c1C#N 338819 XKVGYWYSMHPYPN-UHFFFAOYSA-N 217.253 1.288 30 40 BDEB CC(/C=C\c1ccccc1O)=N\NC(=N)N 104058752 LOZRYJJTPFMLME-BHWOWGIZSA-N 218.260 1.264 30 40 BDEB C=CCNC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 12409003 YPLOZIFURPKUMP-ZACCUICWSA-N 221.300 1.684 30 40 BDEB C#CCSc1nnnn1-c1ccccc1 1573516 IQGCLAHBIJSVEY-UHFFFAOYSA-N 216.269 1.388 30 40 BDEB CCCCCCCC(=O)NN1CCOCC1 2087512 PHRYBOLYWHZTEB-UHFFFAOYSA-N 228.336 1.710 30 40 BDEB OCC#CCSc1nnc(-c2ccco2)o1 4776381 CJINRSFWELKBMN-UHFFFAOYSA-N 236.252 1.417 30 40 BDEB Cc1nc(CCn2cnc(C#N)c2C#N)cs1 97146136 BKFVAHYXAZKGAB-UHFFFAOYSA-N 243.295 1.634 30 40 BDEB C=C1N(C(C)=O)c2ccccc2[C@]1(C)C(=O)OC 3847674 SSRZIYOLQPCFAL-CQSZACIVSA-N 245.278 1.998 30 40 BDEB biogenic CN(C)CC1=C(O)C(=O)c2ccccc2C1=O 31829879 XCABWULXTFOURH-UHFFFAOYSA-N 231.251 1.439 30 40 BDEB CSCC/N=C(/N)N1CCC[C@@H](C)C1 225545321 JJDMODXNBTXCOL-SECBINFHSA-N 215.366 1.396 30 40 BDEB C[C@@H]1CC[C@@H](C(C)(C)S)[C@H](NN)C1 199553338 NDWXVBXUQDEDLN-IWSPIJDZSA-N 202.367 1.963 30 40 BDEB CCN(CC)c1ccc(CN=C(NC)NC)cn1 252500081 SMVRBVRIFXLHBN-UHFFFAOYSA-N 249.362 1.223 30 40 BDEB C#CCNC(=O)N(C)[C@H](C)CSC 77537069 KBHQFHCXLMBBOI-MRVPVSSYSA-N 200.307 1.013 30 40 BDEB CN(Cc1ccccc1C#N)Cc1ncnn1C 75024093 ULZNYITZSGUNHQ-UHFFFAOYSA-N 241.298 1.319 30 40 BDEB C/C(=N/OC(=O)c1ccccc1)[N+](=O)[O-] 16928412 XNJROTAHMAEYJG-YFHOEESVSA-N 208.173 1.454 30 40 BDEB N#Cc1ccc(NC(=O)NC[C@H]2CCCO2)cc1 32779382 QVKMSBDZFYOYAM-GFCCVEGCSA-N 245.282 1.859 30 40 BDEB C=C(C)CN(CC)C(=O)c1cnn(C)c1 55206758 NDBQKEGSNAHARF-UHFFFAOYSA-N 207.277 1.458 30 40 BDEB C(#CCN1CCCCC1)CN1CCCCC1 1599822 IGBKLEILPKRTFQ-UHFFFAOYSA-N 220.360 1.962 30 40 BDEB NCCCCC/C(=N/O)c1ccccn1 6744298 HENHTLUTWFQJID-KAMYIIQDSA-N 207.277 1.779 30 40 BDEB C=CCN1CC(=O)C(c2nc(C)cs2)=C1N 13692113 SGHHSUXAAKXMGO-UHFFFAOYSA-N 235.312 1.150 30 40 BDEB C=CCCCNC1(C(N)=O)CCCCC1 88545646 YZWBDXVXMVNISW-UHFFFAOYSA-N 210.321 1.730 30 40 BDEB N#Cc1c(C(F)(F)F)cc(=O)[nH]c1S 6505196 RECUJTRTRXDLFV-UHFFFAOYSA-N 220.175 1.554 30 40 BDEB C=CCC[C@H](CC)N[C@@H]1CCC(=O)N(C)C1 95968255 SBZDRJGAANYBLP-NWDGAFQWSA-N 224.348 1.942 30 40 BDEB Cc1cc(/N=C2\CCC[C@H]2C(=O)C(=O)O)n(C)n1 97679526 GIXKATVMUJLLLY-AHWGFSDVSA-N 249.270 1.255 30 40 BDEB CO[C@@]1(C)C[C@H](Nc2nccnc2C#N)C1(C)C 75064482 ZEIYQMHJUHYISV-GWCFXTLKSA-N 246.314 1.964 30 40 BDEB COc1ccccc1[C@@H]1CNC[C@@H]1C#N 210855717 GPLOSSYCJUSKSM-GXSJLCMTSA-N 202.257 1.522 30 40 BDEB N#Cc1ccc(CN(CC(=O)O)C2CC2)cc1 37598070 BJUAHXIAZOCCIN-UHFFFAOYSA-N 230.267 1.607 30 40 BDEB CN(C)/C(N)=N/Cc1ccc(C2CC2)cc1 191160637 ZICHEIGERYGDDB-UHFFFAOYSA-N 217.316 1.940 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1ccc(C)cc1 226102149 RZXCLZKJKCDVLI-JTQLQIEISA-N 217.224 1.491 30 40 BDEB O=C1Nc2c(C(=O)O)cc(Cl)cc2C1=NO 242592203 OMGJFJCTVNQMSJ-UHFFFAOYSA-N 240.602 1.169 30 40 BDEB C=CCN1CCO[C@H](c2cc(C)nc(C)n2)C1 257254725 KEJRSIZHHPSODW-ZDUSSCGKSA-N 233.315 1.653 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2c1nccn(C)c1=O 664571854 KEUFMRGFNKBDSN-PHIMTYICSA-N 231.299 1.468 30 40 BDEB CS(=O)(=O)O[C@@H]1CCOC2(CCC2)C1 82161770 MNPRXHRNZZNZQT-MRVPVSSYSA-N 220.290 1.064 30 40 BDEB in-vitro COC(=O)c1cccc(C(=O)/C=C/N(C)C)c1 11114443 NAJAUTYWODULLX-BQYQJAHWSA-N 233.267 1.731 30 40 BDEB CSC(=S)N/N=C/c1ccncc1 564590 IKXIXCRRDKIJLW-UXBLZVDNSA-N 211.315 1.653 30 40 BDEB C=CCc1cccc(/C=N/NC(N)=S)c1O 28098 ICSNLUNPNUEXPF-NTUHNPAUSA-N 235.312 1.288 30 40 BDEB CC(=O)C1=C(C)O[C@@]2(O)c3ccccc3C[C@]12O 4551426 QKHMUNCINCWECS-KBPBESRZSA-N 246.262 1.012 30 40 BDEB C=CC[N+](C)(C)CC(=O)OCc1ccccc1 1834639 DAOJSXLSJUUEDV-UHFFFAOYSA-N 234.319 1.992 30 40 BDEB CCNC(=S)N/N=C1/C[C@H]2CC=C[C@@H]12 36223755 KXATXWFVTVRIEU-UXWMJPMVSA-N 209.318 1.422 30 40 BDEB COc1ccc(OC)c(C(=O)CC#N)c1 2579813 NMSZWIOGJISPEO-UHFFFAOYSA-N 205.213 1.800 30 40 BDEB CCCCOC(=O)[C@H]1C[C@@H]2C[C@@H]1[C@H]1O[C@H]21 100967526 PUSQGAQLNXZHQQ-LADJIXMOSA-N 210.273 1.753 30 40 BDEB N#Cc1ccc(NC(=O)N2CCC(O)CC2)cc1 12908227 CGDFWMKLNAVMDY-UHFFFAOYSA-N 245.282 1.547 30 40 BDEB Cn1cc(/C=C2\Cc3c(O)cccc3C2=O)cn1 14181089 HFKQGNZPNGQUJY-BJMVGYQFSA-N 240.262 1.948 30 40 BDEB Cc1ccc(S(=O)(=O)OC[C@@H](C)CO)cc1 95626740 SGJMAKSWAXRDRT-JTQLQIEISA-N 244.312 1.329 30 40 BDEB in-vitro COc1ccc(/N=C/N(C)C)cc1OC 8624224 LTWUGZOKACXCSF-XYOKQWHBSA-N 208.261 1.925 30 40 BDEB COC(=O)c1ccc(OCCC#N)cc1 32220140 CTQAVOSXHQJHJM-UHFFFAOYSA-N 205.213 1.766 30 40 BDEB C=CCNC(=O)c1ccc(C#N)c(C)n1 32815758 VFADFJUKVQQRKN-UHFFFAOYSA-N 201.229 1.178 30 40 BDEB COc1c(Br)cc(C#N)cc1CN 225722185 CBBCBKYINCMYOU-UHFFFAOYSA-N 241.088 1.788 30 40 BDEB CCCN/C(=N/C)NCCn1cccc1 195546161 OYYGSMVPCMLIKS-UHFFFAOYSA-N 208.309 1.063 30 40 BDEB N#C/C(=N\Nc1ccccc1)C(N)=S 95918559 XUOXEDOPLLUZBF-MDWZMJQESA-N 204.258 1.264 30 40 BDEB C=CCN(CC=C)C(=O)[C@H](N)CCSC 96523454 NGZBETMVAPPMRK-SNVBAGLBSA-N 228.361 1.267 30 40 BDEB N#Cc1c[nH]ccc1=Nc1cc(O)cc(O)c1 685937633 MMLOMSXCPLWHMZ-UHFFFAOYSA-N 227.223 1.530 30 40 BDEB CC(C)CS(=O)(=O)N1CCC(C#N)CC1 70937853 DQBHCYXHNLOMLI-UHFFFAOYSA-N 230.333 1.208 30 40 BDEB C=CCN(CCO)c1cccc(F)c1C#N 78428985 ZMQGYHPPJHDELL-UHFFFAOYSA-N 220.247 1.682 30 40 BDEB O/N=C/c1ccc(OC(F)F)c(O)c1 100477212 BSJJQNSRHNVTSI-NYYWCZLTSA-N 203.144 1.802 30 40 BDEB N#Cc1cnc(N2CC[C@H](O)C2)c(Cl)c1 408167907 DHBPHHYEMBSAJT-QMMMGPOBSA-N 223.663 1.178 30 40 BDEB CC1=C(N2CC2)C(=O)c2ccccc2C1=O 5052067 DKRIJMBORYUEEM-UHFFFAOYSA-N 213.236 1.655 30 40 BDEB O[C@@H](C#C[C@@H](O)c1ccco1)c1ccco1 16430212 MYQSDSIEYSPFJW-AOOOYVTPSA-N 218.208 1.643 30 40 BDEB CC(C)(C)c1nc(Cn2cnc(C#N)n2)cs1 32329565 PACIWSLHBRRWIC-UHFFFAOYSA-N 247.327 1.952 30 40 BDEB COC(=O)c1nc2ccccc2cc1C#N 1704708 RNIIXPNFVVJIRO-UHFFFAOYSA-N 212.208 1.893 30 40 BDEB N#Cc1cccc(C[C@]2(C(=O)O)CCCN2)c1 2527736 QILPJGLDWUAYCI-ZDUSSCGKSA-N 230.267 1.308 30 40 BDEB CO/C(N)=N/Sc1ccc([N+](=O)[O-])cc1 6734815 BJIFVTORCLQNGW-UHFFFAOYSA-N 227.245 1.563 30 40 BDEB CC(=O)N[C@@H](Cc1ccccc1)/C(C)=N\O 104329440 RRIBAUUKVRHEEJ-CJAAZZPWSA-N 220.272 1.584 30 40 BDEB N#Cc1ccc(N[C@H]2C[C@@H]3CC[C@@H]2O3)nc1 102682339 JLCHVVPVUJKAIO-DCAQKATOSA-N 215.256 1.685 30 40 BDEB CCOC(=O)c1ccn(-c2cccc(C#N)c2)n1 34458195 FDFLGVJOQVKKAG-UHFFFAOYSA-N 241.250 1.921 30 40 BDEB in-vitro CC[C@](C)(C#N)NC(=O)COc1ccccc1 44362268 JUQDZNPSNMECMF-CYBMUJFWSA-N 232.283 1.874 30 40 BDEB N#Cc1ncn(Cc2ccc3c(c2)OCO3)c1N 5020364 LYHYZYPUUCBRDJ-UHFFFAOYSA-N 242.238 1.114 30 40 BDEB C=CCOCC[C@@H](NN)c1ccccc1 19169326 LHOHZFYSCZAQSY-GFCCVEGCSA-N 206.289 1.784 30 40 BDEB C[C@@H]1CN(C)CCN1Cc1ccc(F)cc1C#N 71889224 QJZWBBPIXZJFGR-LLVKDONJSA-N 247.317 1.833 30 40 BDEB C#CCNc1ccc(F)cc1OCCO 85275141 FQHXFMPDNNTGOB-UHFFFAOYSA-N 209.220 1.242 30 40 BDEB Sc1nncn1NCC#Cc1ccccc1 1505838630 PPUNFOAYMCNBTD-UHFFFAOYSA-N 230.296 1.162 30 40 BDEB COc1cc(C#CBr)sn1 1535645677 RKIYORIICNVZAY-UHFFFAOYSA-N 218.075 1.856 30 40 BDEB CCNCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 199587759 BOMJBSSZDGRTFG-KQXIARHKSA-N 237.152 1.863 30 40 BDEB CCOC(=O)c1ccc(C#CCO)cc1 44201047 BTLHMFDWUWKWSC-UHFFFAOYSA-N 204.225 1.207 30 40 BDEB C#C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OC 252509404 YMXKQAVCZFAQFM-UFBFGSQYSA-N 239.271 1.076 30 40 BDEB C=C1CCCN([C@@H]2CCN(C3CC3)C2=O)C1 618256121 NRVCVPAWSOTXIA-GFCCVEGCSA-N 220.316 1.402 30 40 BDEB CCC[C@H](C#N)NC(=O)c1scnc1C 40352769 VFNUNARYTNUNGQ-MRVPVSSYSA-N 223.301 1.874 30 40 BDEB CC1(C)CC(=O)C2=C(C1)O[C@]1(C)OC(=O)C[C@@H]21 86429 OHLRVNRTMOJUKQ-WPPNPWJKSA-N 236.267 1.939 30 40 BDEB biogenic N#CCCNC(=O)CN1CC[C@H]2CCCC[C@@H]2C1 105708242 KFZRSLLTURWYME-CHWSQXEVSA-N 249.358 1.528 30 40 BDEB C=CCn1c(O)nc(C(F)(F)F)cc1=O 1383401 SDQYJWPRPXEKDK-UHFFFAOYSA-N 220.150 1.154 30 40 BDEB CC(C)COc1ccc(/C(N)=N/O)cc1 19489134 HUWGHVHCZLOTHD-UHFFFAOYSA-N 208.261 1.816 30 40 BDEB C#CCN(CC#CC)CCc1ccccn1 76089663 GFADQFYCJWJADQ-UHFFFAOYSA-N 212.296 1.583 30 40 BDEB CN(C)/C(N)=N/CCc1ccc(F)c(F)c1F 195559388 SALHBVVRFAIGPV-UHFFFAOYSA-N 245.248 1.523 30 40 BDEB C=C1CC(=O)N(c2ccc(OCC)cc2)C1=O 196228178 QTUNXNMCZCNFMJ-UHFFFAOYSA-N 231.251 1.905 30 40 BDEB CCOc1c(N)cc(C#N)n1CC(C)C 225873481 MCWDLQBLPRGVGM-UHFFFAOYSA-N 207.277 1.997 30 40 BDEB N/N=C1/c2ccccc2-c2c(C(N)=O)cccc21 95117217 CFRYKEOZPVOOSE-LGMDPLHJSA-N 237.262 1.477 30 40 BDEB Nc1cccc(S(=O)(=O)OCC2CC2)c1 20155374 JPEOHZFIAOZCCU-UHFFFAOYSA-N 227.285 1.384 30 40 BDEB C#CCn1c(C)nc2c(Cl)ncnc21 256049818 BONXOGKPOPMLKQ-UHFFFAOYSA-N 206.636 1.421 30 40 BDEB COC(=O)CCCC(=O)C#Cc1ccccc1 137866836 TULRYFWFQWJWPW-UHFFFAOYSA-N 230.263 1.951 30 40 BDEB C/C(=N/O)[C@@H]1C[C@@](C)([N+](=O)[O-])CC[C@@]1(C)O 17158105 WVKPKMDMTICDFI-INLFAAPSSA-N 230.264 1.423 30 40 BDEB CCn1c(=O)c(/C=N/N)c(O)c2ccccc21 5477493 FCVHPGGLTDKNPY-VGOFMYFVSA-N 231.255 1.020 30 40 BDEB C=CCn1ncc(CN2CC[C@@H](CO)C2)c1C 13570104 YXZQJXLLNFZGAX-GFCCVEGCSA-N 235.331 1.192 30 40 BDEB N#Cc1c(O)cc(C(F)(F)F)nc1S 126033 GAZVWEVXMCVAEA-UHFFFAOYSA-N 220.175 1.966 30 40 BDEB Cc1cc(C)c(S(=O)(=O)ON)c(C)c1 36467412 CHKQALUEEULCPZ-UHFFFAOYSA-N 215.274 1.191 30 40 BDEB in-vitro C=CCN(CC=C)Cc1nnnn1C1CC1 45914406 ZEUYTBQMQXTJEF-UHFFFAOYSA-N 219.292 1.182 30 40 BDEB C/N=C(/NC)NCCCN(C)Cc1ccccc1 58064534 MNNFAWBYKVUZGZ-UHFFFAOYSA-N 248.374 1.303 30 40 BDEB N#CCNC(=O)c1ccc2c(c1)OCCCO2 65586766 SNQRVVIBPCURIM-UHFFFAOYSA-N 232.239 1.101 30 40 BDEB CCNC(=O)CN(CC)Cc1ccc(C#N)cc1 15307227 KSXOTFQYDAHANS-UHFFFAOYSA-N 245.326 1.516 30 40 BDEB CN(CC#N)Cn1ccc(-c2ccccc2)n1 71890223 KHDKUGFNDLLAJE-UHFFFAOYSA-N 226.283 1.963 30 40 BDEB C#CC[C@@H](C)OC(=O)c1cnc2ccccn12 84636667 IIHXKGRJIHYXRN-SNVBAGLBSA-N 228.251 1.903 30 40 BDEB Cc1cn(-c2ccc(C=O)cc2C#N)cn1 85223523 RGOUIBRUJROZIW-UHFFFAOYSA-N 211.224 1.865 30 40 BDEB N#Cc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1NC1CC1 225728368 NVTAVYRSSWABGZ-UHFFFAOYSA-N 248.198 1.949 30 40 BDEB N=C(O)C[C@@H](/N=C(\O)c1ccccc1)C(=O)O 82059031 CNRAIJZCOJXFAK-MRVPVSSYSA-N 236.227 1.370 30 40 BDEB CC1(C)[C@H]2CC[C@]1(C)C(O)=C2C(=O)C(=O)O 95929159 WGKAYAGSYUSGLX-PWCHPLFNSA-N 224.256 1.908 30 40 BDEB CCNC(=NC[C@@H]1CCC[C@@H]1OC)NCC 97230614 LJHBAVIOUGANIC-QWRGUYRKSA-N 227.352 1.377 30 40 BDEB N#Cc1ncccc1OCCn1cccn1 390833592 JVVAMGFPXMBFQQ-UHFFFAOYSA-N 214.228 1.229 30 40 BDEB Cc1ccc(O)c(/C=N/c2nnc[nH]2)c1 3161583 RPFYFMWGFUIYDI-VZUCSPMQSA-N 202.217 1.569 30 40 BDEB N#Cc1c(F)c(F)c(NN)c(Cl)c1F 15442331 QCUZLEIVWOUBCD-UHFFFAOYSA-N 221.569 1.915 30 40 BDEB CC#CCCN1C(=O)N[C@H](CCSC)C1=O 154832575 FNPGUHMYHLZPOY-SECBINFHSA-N 240.328 1.073 30 40 BDEB CCOC(=O)/C(=N/Nc1ccccc1)C(C)=O 135534 GMYAQRIKKRCRGD-SDNWHVSQSA-N 234.255 1.607 30 40 BDEB in-vitro CCCCCCC[C@@](C)(NC(N)=O)C(=O)O 1669709 UVMFFBCBXJKVKR-LLVKDONJSA-N 230.308 1.859 30 40 BDEB C#C[C@@](C)(O)[C@@H]1C[C@H](CC(=O)O)C1(C)C 4958435 FZCUXHXSOMOLQL-KBVBSXBZSA-N 210.273 1.508 30 40 BDEB Cc1nc(C#N)c(NCc2cccnc2)o1 26687883 KALFBBKLVGRUBF-UHFFFAOYSA-N 214.228 1.862 30 40 BDEB C[C@H]1COCCN1CCOc1cccc(C#N)c1 35775892 NMBGWPJIMBSNNB-LBPRGKRZSA-N 246.310 1.658 30 40 BDEB C#Cc1cccc(NC(=O)N[C@H](C)CO)c1 58342211 IRIMAFZFFHPQCJ-SECBINFHSA-N 218.256 1.170 30 40 BDEB CSc1ccc(Cn2cnc(C#N)n2)cc1 12895946 VTEATGVHEDZZPI-UHFFFAOYSA-N 230.296 1.920 30 40 BDEB N#CC[C@H](O)CNC(=O)c1ccccc1Cl 3884349 UYUPQVPOCVKFBJ-QMMMGPOBSA-N 238.674 1.344 30 40 BDEB O[C@H]1CCCc2c(OC[C@H]3CO3)cccc21 1536220462 PBOWAYRPEGXNGH-SKDRFNHKSA-N 220.268 1.834 30 40 BDEB N#Cc1ccc(N2CCCC2=O)cc1F 199759673 UQTBNXSOZFCZIK-UHFFFAOYSA-N 204.204 1.824 30 40 BDEB N#CCOC(=O)c1snnc1-c1cccnc1 223852903 QWWOPPIHTMBAQG-UHFFFAOYSA-N 246.251 1.280 30 40 BDEB C=C(Cl)CNC(=O)c1cccc(O)c1 96003838 JDEXIJIEGPCUSI-UHFFFAOYSA-N 211.648 1.875 30 40 BDEB CCCNC(=S)N/N=C(\C)c1ccc[nH]1 8530615 HODOHAMRIFMLLY-MDWZMJQESA-N 224.333 1.613 30 40 BDEB CC1=CC(=O)C2C(C)(O1)C1C(=O)C=C(C)OC21C 5051975 NLIUQEUKYLAAQN-UHFFFAOYSA-N 248.278 1.756 30 40 BDEB COc1cc(/C=N/O)c(OC)c2c1OCO2 15081285 WBLXDOAARNXEFM-NYYWCZLTSA-N 225.200 1.241 30 40 BDEB N#Cc1cccc(O[C@H]2CCSC2)n1 585655272 ZRLYBTZBCAQYOK-VIFPVBQESA-N 206.270 1.838 30 40 BDEB C=C(C)CN(CC)C(=O)[C@H]1CCCN1C(C)=O 40487838 BHXIDZLUVXSEHH-GFCCVEGCSA-N 238.331 1.422 30 40 BDEB NC(N)=Nc1nc(-c2ccco2)cs1 20673439 WVJWYTSIHKZPBU-UHFFFAOYSA-N 208.246 1.308 30 40 BDEB NC(=S)N/N=C/c1nccn1-c1ccccc1 6651487 OAPNFUDGMHHIPJ-RIYZIHGNSA-N 245.311 1.039 30 40 BDEB C#CCNC(=O)N[C@@H](C)c1ccccc1C 57536090 HBEOZSMRCJVRKF-NSHDSACASA-N 216.284 1.988 30 40 BDEB Cc1ccc(O)c(C(=O)/C=C\C(=O)O)c1 108486980 DXFVUDLTRQWOSQ-PLNGDYQASA-N 206.197 1.524 30 40 BDEB CCCCCCCC(=O)N1CCNCC1 59082145 FYVCEZHITVCXDQ-UHFFFAOYSA-N 212.337 1.779 30 40 BDEB C=C(Cl)CN(CCCCO)C1CC1 71921842 MVVNONCYDMGGOE-UHFFFAOYSA-N 203.713 1.976 30 40 BDEB CCc1ccc(CCn2cnc(C#N)n2)cc1 71908672 BDNCBNZYLHICAC-UHFFFAOYSA-N 226.283 1.955 30 40 BDEB C/C(C[C@@]1(O)C(=O)Nc2ccc(C)cc21)=N\O 16348151 YIGRFWLKIFTIGS-ACLQVGRQSA-N 234.255 1.375 30 40 BDEB CCCCCCCNC(=O)C(=O)N[C@@H](C)CC 408706887 GXRVEWOHSANFTH-NSHDSACASA-N 242.363 1.988 30 40 BDEB CC(C)(O)CCO/N=C(/N)Cc1ccccc1 97012333 XECLLOXIBGDJCB-UHFFFAOYSA-N 236.315 1.679 30 40 BDEB C=C(C)n1c(=O)n(CCO)c2ccccc21 71622035 JAQLSTCRLSWTDZ-UHFFFAOYSA-N 218.256 1.286 30 40 BDEB CCOCCN(C)Cc1ccc(C#N)o1 96499943 KLOOHJMTWUCFAS-UHFFFAOYSA-N 208.261 1.620 30 40 BDEB CC(C)(COS(C)(=O)=O)C(F)(F)F 705064312 DGHCDNNYPFONMS-UHFFFAOYSA-N 220.212 1.551 30 40 BDEB CC(C)(C)SN[C@H](CS)C(=O)O 33378843 AZLKLYCSUAIZIQ-RXMQYKEDSA-N 209.336 1.406 30 40 BDEB CC[C@@H](O)COc1ccc(/C(C)=N/O)c(O)c1 5468930 LGMNNYDYEMGYBR-TVNQGELYSA-N 239.271 1.740 30 40 BDEB N#CCC(=O)NC(=O)Nc1ccccc1Cl 239562684 KICNLPKRMXFNBZ-UHFFFAOYSA-N 237.646 1.902 30 40 BDEB C/C=N/NC(=S)NCc1ccccc1 232754543 UKYYZYRZZFNBEU-SWGQDTFXSA-N 207.302 1.656 30 40 BDEB Cc1ccc(O)c(C(=O)/C=C\N(C)C)c1 102650636 MKKLIEIMAOOPBV-SREVYHEPSA-N 205.257 1.959 30 40 BDEB C=CCN(CC=C)C(=O)c1cccc(C(N)=O)c1 40496969 ALFDCEHSQXNISG-UHFFFAOYSA-N 244.294 1.600 30 40 BDEB CCOC(=O)NOS(=O)(=O)c1ccccc1 1720141 BNIKERZGFRMKOQ-UHFFFAOYSA-N 245.256 1.053 30 40 BDEB CCOCCCNC(=O)c1ccc(C#N)c(C)n1 32817780 CVYNTCQNZDIOFC-UHFFFAOYSA-N 247.298 1.418 30 40 BDEB O=C(O)[C@H](S)C(=S)c1ccccc1 22116313 LXJMMZZZTRTHTC-MRVPVSSYSA-N 212.295 1.788 30 40 BDEB CCCN(CC#N)C[C@@H](O)COC(C)(C)C 71910878 ONILTHCJEXUTMF-LLVKDONJSA-N 228.336 1.398 30 40 BDEB C#CCN(CC1CC1)C(=O)NC[C@@H]1CCCO1 97021033 AXTMERCOLZFJCE-LBPRGKRZSA-N 236.315 1.220 30 40 BDEB C=C(Cl)Cn1ccc(C)c(C#N)c1=O 97148288 OGRCZRACFRSRSK-UHFFFAOYSA-N 208.648 1.781 30 40 BDEB C/N=C(/NC)NC[C@@H](OC)c1ccc(F)cc1 72914094 SJIYLCVCJQVHHR-LLVKDONJSA-N 239.294 1.308 30 40 BDEB C/C(=N\OCc1ccnn1C)c1cnn(C)c1 95460325 LLMQQBPCQMZVFY-NTEUORMPSA-N 233.275 1.094 30 40 BDEB Cc1ccc(S(=O)(=O)C[C@@H]2CO2)cc1 34246675 MGIOQFMNHZDMOD-VIFPVBQESA-N 212.270 1.168 30 40 BDEB CC(C)(C)C(=O)NCCNc1cc(C#N)ccn1 283727469 HFDBOHIRXFSMGP-UHFFFAOYSA-N 246.314 1.527 30 40 BDEB N#CC(C#N)C(=O)c1ccccc1[N+](=O)[O-] 88329496 WZJDIJYUSDIWBQ-UHFFFAOYSA-N 215.168 1.441 30 40 BDEB C(#C[C@@]12CCOC[C@@H]1O2)c1ccccc1 95951691 JUXFFCLJWHMWIW-QWHCGFSZSA-N 200.237 1.596 30 40 BDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccccc1 96524509 OGNZWKBGLQJBPD-ASGQQMQCSA-N 241.312 1.688 30 40 BDEB N#Cc1cnc(C(F)(F)F)c(C(=O)O)c1 96515761 AGIHKLSDPMERCV-UHFFFAOYSA-N 216.118 1.670 30 40 BDEB CCN/C(=N\C)NCC[C@H](OCC)C(C)C 95407088 PIRDILHHANVZNR-NSHDSACASA-N 229.368 1.623 30 40 BDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@H]1C#N 242687823 UWPSSAYKFRLEKF-HBNTYKKESA-N 239.271 1.476 30 40 BDEB Clc1ccccc1C=Nn1cncn1 254303362 GXMOCRBMBNUNGJ-UHFFFAOYSA-N 206.636 1.814 30 40 BDEB N#CC1CN(c2nccc(C(F)(F)F)n2)C1 390831108 PQZPBWBPRRZWSK-UHFFFAOYSA-N 228.177 1.455 30 40 BDEB C=C(C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O 244217 HZXAXOAMGJWBON-UHFFFAOYSA-N 230.223 1.085 30 40 BDEB Cc1n[nH]c(NN=C2CCCCCC2)nc1=O 6210882 TXSGOWLSBHPZOD-UHFFFAOYSA-N 235.291 1.595 30 40 BDEB C=C1CCN([C@@H](CC)C(=O)OCC)CC1 252479914 BPUGXLMOBPRMAJ-NSHDSACASA-N 211.305 1.980 30 40 BDEB C#CCNC(=O)CN(CC)Cc1cccc(F)c1 40466295 KJZLZDFAOGXEOG-UHFFFAOYSA-N 248.301 1.397 30 40 BDEB C=C[C@@H](NC(=O)OC(C)(C)C)C(=O)O 2583198 BYHZVVBUNVWRGH-ZCFIWIBFSA-N 201.222 1.150 30 40 BDEB C=CCNC(=S)Nc1ccc2c(c1)OCO2 7521817 UMJVORCWDDGDOK-UHFFFAOYSA-N 236.296 1.888 30 40 BDEB C/N=C(\c1ccc([N+](=O)[O-])cc1)N(C)C 608749 KADZSZHIUIZSGA-ZHACJKMWSA-N 207.233 1.533 30 40 BDEB C=C(Cl)CN1CCN(C[C@H]2CCCO2)CC1 57570960 RJXRJCYAQCRXDU-GFCCVEGCSA-N 244.766 1.536 30 40 BDEB CC[C@@H](C)/N=C(\N)NC[C@@H]1CCN(CC)C1 65503125 XLIXXLVPUWOSNX-MNOVXSKESA-N 226.368 1.031 30 40 BDEB N#Cc1cccc(C(=O)NC[C@H]2CCCO2)c1 6402367 LTLXQWSZSFVSRQ-GFCCVEGCSA-N 230.267 1.467 30 40 BDEB COc1cc(/C=N/N(C)C)cc(OC)c1OC 4685355 ANLMFMNVKVAHKJ-MDWZMJQESA-N 238.287 1.608 30 40 BDEB COc1ccc([C@H](C#N)CC(=O)O)cc1 4763897 FZDMDZGSRLDCCR-VIFPVBQESA-N 205.213 1.777 30 40 BDEB C[C@@H](CC#N)NC(=O)c1cc(F)ccc1O 95409020 MZXGLPLYXYCVTK-ZETCQYMHSA-N 222.219 1.563 30 40 BDEB CN/C(N)=N/Cc1cc(COC(C)(C)C)on1 185946751 YICBSSPFVLKQFR-UHFFFAOYSA-N 240.307 1.024 30 40 BDEB CCN(CCO)Cc1cccc(C#N)c1 31945964 VMADJDUCCIGNMC-UHFFFAOYSA-N 204.273 1.372 30 40 BDEB CCOP(=O)(OCC)[C@@H]1C[C@](C)(C=O)CN1 212419215 GONOEXVXYKLQHC-ZJUUUORDSA-N 249.247 1.777 30 40 BDEB CC[C@@H]1NC(=O)N(CC2(CC#N)CC2)C1=O 348750976 ALJVGOUOUSUVBZ-QMMMGPOBSA-N 221.260 1.011 30 40 BDEB O=C1COC(=O)/C1=C\C=C\c1ccccc1 12403034 HZAVHIVLIDGUTC-KXBBGWRGSA-N 214.220 1.752 30 40 BDEB CC(=O)C(=NNc1ccc(F)cc1F)C(C)=O 166165 TVWQFYSDTNVPMG-UHFFFAOYSA-N 240.209 1.911 30 40 BDEB N#CCNC(=O)[C@H]1CCCc2ccccc21 51953652 CKLFKGYHXAJXEP-LBPRGKRZSA-N 214.268 1.746 30 40 BDEB N#Cc1cccc(OCCN2CCC(O)CC2)c1 34674187 HURBWQYOLYTZHZ-UHFFFAOYSA-N 246.310 1.394 30 40 BDEB N#CCN1CCN(c2ccc(C#N)cc2F)CC1 58340936 FMKLDRYUCSCVMB-UHFFFAOYSA-N 244.273 1.343 30 40 BDEB CC[C@H]1S/C(=N/N=C/c2ccco2)NC1=O 4567306 KMOJYSLOIJOPQE-JMUHATKESA-N 237.284 1.611 30 40 BDEB Cc1cccc(NC[C@@H]2CCN(CC#N)C2)n1 97200899 ADIVSXSXNKBIJI-LBPRGKRZSA-N 230.315 1.647 30 40 BDEB N#Cc1ccc(N2CCC(N)CC2)cc1 36754940 IPHZXPNIIVSIEK-UHFFFAOYSA-N 201.273 1.486 30 40 BDEB CCNC(=NCc1noc(C2CC2)n1)NCC 195547061 GDHOXHYASPLNSW-UHFFFAOYSA-N 237.307 1.022 30 40 BDEB ON=Cc1c(Cl)nc2sccn12 252369927 DXQFSANBUYDTFX-UHFFFAOYSA-N 201.638 1.857 30 40 BDEB COc1cc(C#C[C@@H](C)O)cc(OC)c1 95631985 XBWOMCMIGQEPSO-SECBINFHSA-N 206.241 1.436 30 40 BDEB N#C[C@]1(CO)CSC[C@@H](Cc2ccccc2)N1 725343405 VIIVBJWOQAGWFH-OLZOCXBDSA-N 248.351 1.189 30 40 BDEB O=C1OCC[C@@H]1/N=C/c1ccccc1O 103545535 AOFGNLSTJHIJAX-SZUMLMDFSA-N 205.213 1.127 30 40 BDEB N#CCCN(C(=O)CCC(=O)O)c1ccccc1 16902333 KSYBBYZYJNDEEO-UHFFFAOYSA-N 246.266 1.798 30 40 BDEB in-vitro C=CCNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 6613957 ODFWGMQSPAEDMM-JTQLQIEISA-N 236.315 1.080 30 40 BDEB C[C@H](CC=O)N1C(=O)c2ccccc2C1=O 39019158 NJZUXLKFFVSJKY-MRVPVSSYSA-N 217.224 1.260 30 40 BDEB C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OC 44857532 MMSKTMKTGVHMAV-UFBFGSQYSA-N 241.287 1.629 30 40 BDEB CC(C)O[C@H]1C[C@@H](/N=C(\N)N(C)C)C1(C)C 195565307 LDXRDZQXWGLURS-ZJUUUORDSA-N 227.352 1.455 30 40 BDEB CNC(=NCC1(Cc2ccccc2)CC1)NC 195544127 DVNCGUILTHIHEO-UHFFFAOYSA-N 231.343 1.804 30 40 BDEB CCc1ccc2c(c1)/C(=N/OC)C(=O)N2 3057028 QKEYSVUEGWAITD-UHFFFAOYSA-N 204.229 1.552 30 40 BDEB N#Cc1ccnc(S[C@@H]2CCOC2=O)c1 78753903 JHPKLWFHIPWOSI-MRVPVSSYSA-N 220.253 1.361 30 40 BDEB CC(C)CSc1ncnc(N)c1C#N 223700509 PLXNMFYFZRNMIP-UHFFFAOYSA-N 208.290 1.679 30 40 BDEB Cc1nonc1/N=N/N(CC#N)c1nonc1C 3898326 YWPOAJYUTIATKE-XNTDXEJSSA-N 248.206 1.098 30 40 BDEB CCOC(=O)COc1nc(C)cc(C)c1C#N 182307 OPPFIIVDCKZLLC-UHFFFAOYSA-N 234.255 1.512 30 40 BDEB CC(=O)OCC1(COC(C)=O)CC[C@H]2O[C@H]2C1 4743294 MRVJTYULMLNRAL-MNOVXSKESA-N 242.271 1.050 30 40 BDEB Cc1ccccc1CNC(=O)CSCC#N 33158060 RCZZSMXBBJTGMG-UHFFFAOYSA-N 234.324 1.868 30 40 BDEB N#Cc1cccc(NC(=O)N2CCC[C@@H](O)C2)c1 35234360 MTJVYIGPXBRUDO-GFCCVEGCSA-N 245.282 1.547 30 40 BDEB O/C(=N\c1ncn[nH]1)[C@@H]1COc2ccccc2C1 36395240 OHVQXCOVOZMGIC-VIFPVBQESA-N 244.254 1.644 30 40 BDEB C=C(C)CN(C)CC(=O)Nc1cc(C)ccn1 69586517 CACUDGWOMOABQA-UHFFFAOYSA-N 233.315 1.836 30 40 BDEB CCC(CC)[C@@H]1CCN(/C(=N/C)NC)C1 97011756 AYFBQHOBZUZYCX-LLVKDONJSA-N 211.353 1.950 30 40 BDEB CCCCNC(=O)c1ccc(C#N)c(C)n1 32815725 YZDYFHBKTRUIHI-UHFFFAOYSA-N 217.272 1.792 30 40 BDEB C=CCNC(=S)N/N=C(\C)c1ccc[nH]1 57416367 BHZXDEJJVZTKAU-MDWZMJQESA-N 222.317 1.389 30 40 BDEB Cc1ccc(S(=O)(=O)OC2(C#N)CC2)cc1 888088155 XZQNDFMHCGVYGU-UHFFFAOYSA-N 237.280 1.757 30 40 BDEB CCNC(=NCCc1nccs1)NCC 195522795 LDZUGMHSLSRXPM-UHFFFAOYSA-N 226.349 1.261 30 40 BDEB CN(C)/N=C/C=C1\N=C(c2ccccc2)OC1=O 17128317 OWHKJWZRPQQUBC-VRHZNZDDSA-N 243.266 1.421 30 40 BDEB CC1=NOC(=O)/C1=C\c1ccc(O)c(O)c1 16161093 AJUHPFBSVRBMSK-YWEYNIOJSA-N 219.196 1.414 30 40 BDEB N#Cc1ccc(CN[C@H]2CCCC[C@@H]2O)cc1 37749120 JOTPZXGDBXJJEJ-KBPBESRZSA-N 230.311 1.951 30 40 BDEB Cc1n[nH]cc1CNC(=O)c1cccc(C#N)c1 37990553 ULXMCOJEYKNHQH-UHFFFAOYSA-N 240.266 1.520 30 40 BDEB C[C@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2C 100254830 JVTPPBDUXQMTCU-AHKPZJBNSA-N 244.254 1.308 30 40 BDEB CCOC(=O)CC/[N+]([O-])=C/c1ccccc1 1859178 YVMIJWQGWCNHKP-RAXLEYEMSA-N 221.256 1.569 30 40 BDEB COc1ccccc1C/C(C)=N/NC(=N)N 4760424 OWKOJVFIIQOPQI-RIYZIHGNSA-N 220.276 1.097 30 40 BDEB CC(C)=NOC[C@@H](O)COc1ccccc1 41195162 ACPATYIZAKDTKQ-NSHDSACASA-N 223.272 1.839 30 40 BDEB C=C(C)C(=O)OCn1ncc2ccccc2c1=O 536816 ZQINKTVMBMCEHW-UHFFFAOYSA-N 244.250 1.473 30 40 BDEB N[C@@]12CCC[C@H](C1)C1=C(CCCC1=O)O2 100360588 RZAXOKMXMXHLMZ-PRHODGIISA-N 207.273 1.869 30 40 BDEB N#C[C@@H]1CN(Cc2cccc(F)c2)CCO1 106310624 WNFUZWYKAFYODQ-GFCCVEGCSA-N 220.247 1.550 30 40 BDEB O/N=C1\[C@H]2[C@@H]3C[C@H]4[C@H]2/C(=N\O)[C@@H]2[C@H]1[C@@H]3[C@H]24 104202342 SVFZGSIUSSQSRE-UZOQLMIYSA-N 204.229 1.035 30 40 BDEB C=CCNC(=O)c1cccc(C(=O)O)c1 35347360 VNTVBFAPCSJANR-UHFFFAOYSA-N 205.213 1.301 30 40 BDEB Cc1csc(/N=C/N2CCOCC2)n1 58129099 LYYIHHABDIUQRR-JXMROGBWSA-N 211.290 1.444 30 40 BDEB N#CCCCN1CCN(C2CCCC2)CC1 48335083 ADAHTHMALIBEDY-UHFFFAOYSA-N 221.348 1.850 30 40 BDEB N#CCOc1ccc(NC(=O)[C@H]2CCOC2)cc1 48626519 KDAMIEYOZZSSIZ-JTQLQIEISA-N 246.266 1.564 30 40 BDEB N#CCN1CCO[C@@H](c2ccc(F)c(F)c2)C1 66850183 SCQUSRMOWMBOPX-GFCCVEGCSA-N 238.237 1.862 30 40 BDEB CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 15257217 TUNFMIHZAICIIV-UHFFFAOYSA-N 243.310 1.222 30 40 BDEB N#Cc1ccc(CN2CCCC2=O)cc1 19512287 POQNPHZRRVBLRC-UHFFFAOYSA-N 200.241 1.681 30 40 BDEB COCCCCC/N=C(\N)N1CCCCCC1 97015403 PXENAQQNOZKOQA-UHFFFAOYSA-N 241.379 1.994 30 40 BDEB CC[C@@H](CC#N)NC(=O)c1cnn2c1CCCC2 97140593 PTIKUUOQAGTOLX-JTQLQIEISA-N 246.314 1.641 30 40 BDEB C=C[C@](C)(CC(N)=O)NC(=O)OC(C)(C)C 72481991 YNIXWVYBPKULAR-LLVKDONJSA-N 228.292 1.331 30 40 BDEB CCN/C(=N\C1CC1)NCc1ccccc1OC 75583441 AFXCXCPAIHIEJS-UHFFFAOYSA-N 247.342 1.913 30 40 BDEB CCN1CCN(c2ncc(/C=N/O)cc2C)CC1 72222576 WJIRIPYNARQSGH-XNTDXEJSSA-N 248.330 1.340 30 40 BDEB C=CC[C@H](C)NC(=O)[C@H]1CC[C@H](C(=O)O)CC1 262948353 OHSZXCHJKYAHMS-DCAQKATOSA-N 239.315 1.958 30 40 BDEB C=C[C@H](CC)OC(=O)c1cnn(C)c1C 195550524 COUMNVBGIXPPIM-SECBINFHSA-N 208.261 1.850 30 40 BDEB C/N=C(/NCCCOCC(C)C)N(C)C 96406964 NJZUWSWNCGFELR-UHFFFAOYSA-N 215.341 1.186 30 40 BDEB C[C@H](/N=C1/NCCO1)c1cccc([N+](=O)[O-])c1 1639492 KVVHQNQNFJVBTN-QMMMGPOBSA-N 235.243 1.632 30 40 BDEB O=[N+]([O-])c1ccccc1/C=C\C=N/n1cnnc1 33935095 NYSKTVRREGDPSR-WCLDZYLVSA-N 243.226 1.734 30 40 BDEB CC(=O)C(C)(C)C(C#N)(C#N)C(C#N)C#N 100253533 ALZJFTIQQQPFAN-UHFFFAOYSA-N 214.228 1.299 30 40 BDEB O=C(O)CC/C(=N\Nc1ccccc1)C(=O)O 4782976 IOQUUMIZAKYMNL-UKTHLTGXSA-N 236.227 1.404 30 40 BDEB N#Cc1cccc(NC(=O)CN2CCCC2=O)c1 8135427 SSWXDNYGNHOQPH-UHFFFAOYSA-N 243.266 1.119 30 40 BDEB O=C(O)/C(Cl)=C(Cl)\C=N/c1ncn[nH]1 104224227 SLJKYSKEHJSPHV-KSUDHCCASA-N 235.030 1.281 30 40 BDEB CN(C)C(=NCCc1cccs1)N(C)C 104155939 GCOFSHBAVUBJSA-UHFFFAOYSA-N 225.361 1.770 30 40 BDEB N#Cc1ccccc1C[n+]1ccsc1N 27232776 IXUOLAIGUNQEAD-UHFFFAOYSA-O 216.289 1.538 30 40 BDEB CC(C)[C@@]12C=C[C@](C)(CC1)[C@H]1C(=O)N(O)C(=O)[C@@H]12 100644708 KEUDCDGBJILYHA-DMTCVQMQSA-N 249.310 1.989 30 40 BDEB Cc1c(C#N)c(=O)oc2ccc([N+](=O)[O-])cc12 1431445 UVKJJGXSEVNIBC-UHFFFAOYSA-N 230.179 1.881 30 40 BDEB Cc1occc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 26271442 RCRMMUXSDOQIOX-UHFFFAOYSA-N 241.210 1.307 30 40 BDEB CN(/N=C1\CCCOC1=O)c1ccccc1 68605262 JBEWEOLBBMLELY-ACCUITESSA-N 218.256 1.816 30 40 BDEB N#Cc1ccccc1NC(=O)/C=C/C(=O)O 5583545 QJUDSOIUMWQRET-AATRIKPKSA-N 216.196 1.138 30 40 BDEB C=C(C)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O 9154938 DZSIPDINPFEOGE-UHFFFAOYSA-N 245.238 1.881 30 40 BDEB C#C[C@@H](C)OC(=O)c1csc(COC)n1 96442421 IJNVRBVGHFSINA-SSDOTTSWSA-N 225.269 1.468 30 40 BDEB C[C@H](CC#N)NC(=O)c1cnn(C(C)(C)C)c1 97000155 BTMNLDZPYPGXMA-SECBINFHSA-N 234.303 1.670 30 40 BDEB C=CCNc1ccc2nnc(C(F)(F)F)n2n1 9952642 JNVMARYIOVIVHB-UHFFFAOYSA-N 243.192 1.741 30 40 BDEB CCOc1cccc([C@@H]2CNC[C@@H]2C#N)c1 409422671 JJBVKTIHCIBIBX-AAEUAGOBSA-N 216.284 1.912 30 40 BDEB CC(C)N(CCN)Cc1ccccc1C#N 79420168 GIELKBAGNDBTAM-UHFFFAOYSA-N 217.316 1.727 30 40 BDEB CSc1c(C#N)c(=O)oc2cc(C)oc(=O)c12 5793358 JBBLVGIAZXDZRX-UHFFFAOYSA-N 249.247 1.648 30 40 BDEB N/C(Cc1ccc(OC(F)(F)F)cc1)=N/O 19389881 OWAFLHKEFXQUIM-UHFFFAOYSA-N 234.177 1.874 30 40 BDEB C=CCN1C(=O)N/C(=C/c2ccccc2F)C1=O 4472464 BFEIPXXMOCKTGK-DHZHZOJOSA-N 246.241 1.904 30 40 BDEB N#CCS(=O)(=O)c1cccc(Cl)c1 95930 OUIOXVQENXOETD-UHFFFAOYSA-N 215.661 1.637 30 40 BDEB C[C@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1 4759154 TUTQORSNAITDSX-DZTYSLMWSA-N 239.187 1.362 30 40 BDEB C/C(=N\N)C1C(=O)c2ccccc2C1=O 104192120 IARSNZAFJCSLSV-AWNIVKPZSA-N 202.213 1.016 30 40 BDEB C=C(C)c1ccc(/C=N\NC(N)=S)cc1 56686280 WVEJXSKZVRSQMO-QPEQYQDCSA-N 219.313 1.887 30 40 BDEB CS(=O)(=O)OCc1ccc(F)cc1 114579845 YLTPAPLNVLMPRH-UHFFFAOYSA-N 204.222 1.302 30 40 BDEB Cc1cc(C)n(Cc2cccc(/C(N)=N\O)c2)n1 19504207 NGBOLHCXGNMUHM-UHFFFAOYSA-N 244.298 1.643 30 40 BDEB in-vitro C=CCC[C@@H](CC)NC[C@@H]1CCS(=O)(=O)C1 95419624 HWPXIUFCMROVTQ-NWDGAFQWSA-N 245.388 1.756 30 40 BDEB C=CCN1CCN(C2=NCC(C)(C)S2)CC1 85821495 SFTLQGHYTJITQG-UHFFFAOYSA-N 239.388 1.671 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1ccc(Cl)cc1 226102089 HHSICBLJJCESTP-VIFPVBQESA-N 237.642 1.835 30 40 BDEB CCOC(=O)[C@H](C)[C@H](C)Nc1cccc(C#N)n1 225514997 YYZUKRKLULUZJG-ZJUUUORDSA-N 247.298 1.953 30 40 BDEB CC#CCCOC(=O)c1ccc(C)[nH]c1=O 97376732 IOFNFHYEDMNVAK-UHFFFAOYSA-N 219.240 1.254 30 40 BDEB CO/C(N)=N/Sc1ccccc1[N+](=O)[O-] 6228604 OVEHFCNHFLNVAQ-UHFFFAOYSA-N 227.245 1.563 30 40 BDEB C#CCNC(=O)NCCOc1cccc(C)c1 32862883 SGDNEIFMFAPDDV-UHFFFAOYSA-N 232.283 1.306 30 40 BDEB N#CCCCn1nnc(-c2ccc(F)cc2)n1 6221943 ITDCGQBOSMPJIB-UHFFFAOYSA-N 231.234 1.783 30 40 BDEB CC1(C)C(=O)/C(=N/NC(N)=S)c2ccccc21 226795955 OWRFZQCGBFGKHZ-NTEUORMPSA-N 247.323 1.084 30 40 BDEB C=CCOc1cc(O)c(C(C)=O)c(O)c1 2144778 WOTDQWNRSOYLSC-UHFFFAOYSA-N 208.213 1.865 30 40 BDEB C=CCCC(=O)N[C@@](C)(C(=O)O)C1CC1 54399679 FMJLKSOLUYVAOX-LLVKDONJSA-N 211.261 1.322 30 40 BDEB C=CCN(CC=C)C(=O)c1cnn(C)c1C 42657854 ZNSCSJVZQHAJCV-UHFFFAOYSA-N 219.288 1.543 30 40 BDEB C[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C#N 24724302 YUGACSAIYSXADB-ZJUUUORDSA-N 244.250 1.781 30 40 BDEB CCOC(=O)[C@]1(C)O[C@]12CCO[C@@H](C)C2 2090772 QRRLJOPJLWRZQP-LSJOCFKGSA-N 214.261 1.276 30 40 BDEB biogenic Cc1cc(C)c2[nH]c(=O)c(/C(N)=N/O)cc2c1 22119503 ULCCGEYVIRKWCA-UHFFFAOYSA-N 231.255 1.239 30 40 BDEB C#C[C@H](C)OC(=O)c1csc(COC)n1 96442420 IJNVRBVGHFSINA-ZETCQYMHSA-N 225.269 1.468 30 40 BDEB N#Cc1ccc(CN2CCn3ccnc3C2)cc1 97201087 WNCRZFWHSZGBHO-UHFFFAOYSA-N 238.294 1.771 30 40 BDEB C=CCNC(=O)c1cccc(N2CCCC2=O)c1 21876974 ZRVALSSRMIGQDF-UHFFFAOYSA-N 244.294 1.729 30 40 BDEB N#C[C@@H]1C(=O)NC(C(F)(F)F)=CC12CCC2 3095021 KTYNWMIMCQZTEW-ZCFIWIBFSA-N 230.189 1.872 30 40 BDEB biogenic C#CCNC(=O)COc1cccc(CC)c1 45903338 VRYQPOIGYXMCOR-UHFFFAOYSA-N 217.268 1.377 30 40 BDEB CC(C)(NO)/C(=N/O)c1cccs1 13115979 BYLVVJHWAYIRTF-VQHVLOKHSA-N 200.263 1.684 30 40 BDEB ON=Cc1ccc(OC(F)F)c(O)c1 257351029 BSJJQNSRHNVTSI-UHFFFAOYSA-N 203.144 1.802 30 40 BDEB C=CCn1c(C)nnc1S[C@@H](C)C#N 40456950 ROUZSYDOLWLZEL-ZETCQYMHSA-N 208.290 1.777 30 40 BDEB N#Cc1ccnc(O[C@@H]2CN3CCC2CC3)c1 585654739 LCTJJKXIGCTTJV-GFCCVEGCSA-N 229.283 1.426 30 40 BDEB CC(C)(O)C#C[C@@H](O)c1ccc(F)cc1 52493 MAVDLEIBAXDPQJ-LLVKDONJSA-N 208.232 1.633 30 40 BDEB O=C(Cc1ccccc1)C[n+]1ccccc1 1666379 MGVGKOUZQMRAHK-UHFFFAOYSA-N 212.272 1.786 30 40 BDEB CCCCCCCCNC(=O)C(=O)NCCC 111499411 HANLETAPMMZNJC-UHFFFAOYSA-N 242.363 1.989 30 40 BDEB N#Cc1cnn2c(C(=O)O)cc(C3CC3)nc12 13645094 BVQSECVHYYXJEU-UHFFFAOYSA-N 228.211 1.177 30 40 BDEB CC(C)NC(=O)[C@H](C)Oc1cccc(C#N)c1 8332921 ZWZMDQPCENIEOK-JTQLQIEISA-N 232.283 1.850 30 40 BDEB Cn1cc(C(=O)OCC#N)c2ccccc21 5703109 JEIHOEGXYSCBDF-UHFFFAOYSA-N 214.224 1.859 30 40 BDEB CC[C@H](CCO)CNc1cc(C#N)ccn1 87370543 SUESEXBEZLCJJG-SNVBAGLBSA-N 219.288 1.774 30 40 BDEB C#CCNC(=O)NC1(c2cccc(F)c2)CC1 76019009 DZVWENBEMGAARS-UHFFFAOYSA-N 232.258 1.747 30 40 BDEB CCOC(=O)C[n+]1c(N)sc2ccccc21 34650956 OEGQGMFKMPRGKT-UHFFFAOYSA-O 237.304 1.334 30 40 BDEB CCCc1nc(SC)nc(N)c1C#N 225891712 HQQQMASISIIRFF-UHFFFAOYSA-N 208.290 1.605 30 40 BDEB Cc1ccn(C[C@H]2CCCO2)c(=O)c1C#N 49816627 SAHTYICOQOJVBP-SNVBAGLBSA-N 218.256 1.207 30 40 BDEB CC(C)[C@]12C=C[C@](C)(CC1)[C@H]1C(=O)N(O)C(=O)[C@@H]12 95101132 KEUDCDGBJILYHA-MHWZDGSBSA-N 249.310 1.989 30 40 BDEB COc1ccccc1-c1nc(C#N)c(NN)o1 526052347 CWIHZSVKOWDURV-UHFFFAOYSA-N 230.227 1.507 30 40 BDEB CCCCNC(=O)[C@H]1CC[C@@H](C)N(CC#N)C1 58363855 ADPGTEMPIBHIAM-NEPJUHHUSA-N 237.347 1.527 30 40 BDEB N/C(=N/CCc1cccc(Cl)c1)NC1CC1 195529749 DHRBWUWHHDYLTQ-UHFFFAOYSA-N 237.734 1.949 30 40 BDEB C=CCn1c(S)nc2ncccc2c1=O 100564283 WGKGUGAMDDNAOT-UHFFFAOYSA-N 219.269 1.266 30 40 BDEB N#CCC(=O)c1ccc(N2CCOCC2)cc1 32911367 AJYOOGLCCLWWSA-UHFFFAOYSA-N 230.267 1.620 30 40 BDEB in-vitro CN(C)c1ccccc1NC(=O)CSCC#N 25168370 YZWIGLLNCDVKRY-UHFFFAOYSA-N 249.339 1.948 30 40 BDEB N#CC1(COC(=O)c2ccoc2)CCOCC1 97056710 NYQWEMCNBGIVIQ-UHFFFAOYSA-N 235.239 1.757 30 40 BDEB N#CCS(=O)(=O)c1cc(F)ccc1F 35676554 QJOGDNXOORYWJP-UHFFFAOYSA-N 217.196 1.262 30 40 BDEB CCOC(=O)c1ccc(Cl)nc1C#N 75619986 FEUROFDHBYLLBH-UHFFFAOYSA-N 210.620 1.783 30 40 BDEB N#Cc1ccc(NC[C@H]2CCC(=O)N2)c(Cl)c1 79931133 MKLHIKNKYXPDAZ-SECBINFHSA-N 249.701 1.902 30 40 BDEB CCOC(=O)c1n[nH]c2cc(C#N)ccc12 89195925 PRFSKHAZJAEVKK-UHFFFAOYSA-N 215.212 1.611 30 40 BDEB CN(Cc1ccc(C#N)cc1)[C@H]1CCCNC1 85332579 JAYHPSZFXICUQE-AWEZNQCLSA-N 229.327 1.742 30 40 BDEB CC[C@@](Br)(C#N)S(=O)(=O)CC 96522102 VGKOHBFMVIASQD-LURJTMIESA-N 240.122 1.446 30 40 BDEB COC(=O)c1c(C)[nH]c(/C(C)=N\O)c1C 17148000 GMBSPOXCVONSMA-GHXNOFRVSA-N 210.233 1.616 30 40 BDEB CC1(C)CCC[C@]1(O)CNc1cncc(C#N)n1 583077556 MPJTUIOAJWGQNN-ZDUSSCGKSA-N 246.314 1.701 30 40 BDEB CN1CCC(C#N)(NC2CCCC2)CC1 20178095 FGLROCZMFJKOCX-UHFFFAOYSA-N 207.321 1.507 30 40 BDEB in-vitro COCCCNC(=O)CCc1ccc(C#N)cc1 24614944 GWFZDUULEZARIZ-UHFFFAOYSA-N 246.310 1.644 30 40 BDEB C#CCNC(=O)Nc1ccc(N(CC)CC)nc1 48173437 XIXXUFFHQQFBIP-UHFFFAOYSA-N 246.314 1.683 30 40 BDEB C=C(Cl)CN1CCC(C(=O)NCC)CC1 69414047 LEHWSWYSNRYOHY-UHFFFAOYSA-N 230.739 1.587 30 40 BDEB Cc1cccc([C@H](C#N)N2CCOCC2)c1 19934132 COLKXUYGKCHQNK-ZDUSSCGKSA-N 216.284 1.892 30 40 BDEB CCC(=O)N1CCC[C@@H](C(=O)O[C@@H](C)C#N)C1 95954571 BANXZNZCDOLBOF-VHSXEESVSA-N 238.287 1.090 30 40 BDEB CCn1cc(C#CC(=O)OC)c(C2CC2)n1 72339673 SMGBWHMBRTYJDE-UHFFFAOYSA-N 218.256 1.305 30 40 BDEB COc1ccccc1/C=C\C(=O)[C@@H]1COCN1 73296598 BAVZROYHOCSCFZ-ZADCQDASSA-N 233.267 1.223 30 40 BDEB N#Cc1nccnc1SC(F)(F)F 91252751 PTZORZBIYPOGEZ-UHFFFAOYSA-N 205.164 1.960 30 40 BDEB C[C@@H]1CCC[C@]1(C#N)NC(=O)CCn1cccn1 96004686 DDVWRTOEFPXMDP-DGCLKSJQSA-N 246.314 1.472 30 40 BDEB N#Cc1ccc(N2CCCOCC2)cn1 97227385 QPJKHSFVBDONPD-UHFFFAOYSA-N 203.245 1.180 30 40 BDEB CNC(=N[C@H]1C[C@H]1C1CCCCC1)NC 97009515 JSLHFUGSFOKNEJ-QWRGUYRKSA-N 209.337 1.750 30 40 BDEB CC1(C)OB(c2cnc3nccn3c2)OC1(C)C 200975551 VZJUKPQNWSRILH-UHFFFAOYSA-N 245.091 1.029 30 40 BDEB COc1ccc(/C=N/S(C)(=O)=O)c(OC)c1 2510980 QXPOLEGMHVTDKU-YRNVUSSQSA-N 243.284 1.082 30 40 BDEB COc1ccc(CNc2ccc(C#N)nn2)cc1 259726224 NGOUUFGUYOBEKH-UHFFFAOYSA-N 240.266 1.969 30 40 BDEB CCC[C@@H]1O[C@@]1(CC)COC(=O)NC 1690649 XMPDSPRZQUTOJO-WPRPVWTQSA-N 201.266 1.690 30 40 BDEB C=CCNC(=O)CCOc1ccc(OC)cc1 11637465 CMBWGJORQCPFSX-UHFFFAOYSA-N 235.283 1.766 30 40 BDEB N#Cc1cccc(NC(=O)NC2CCNCC2)c1 37116583 KNPWYSFEUXZQGG-UHFFFAOYSA-N 244.298 1.432 30 40 BDEB CCCC/N=C\c1c(CO)cnc(C)c1O 104390842 BDZDJYSJICJGJN-QPEQYQDCSA-N 222.288 1.807 30 40 BDEB CCCSc1nc2nc(C)c(C#N)c(N)n2n1 22126657 YRJHNUPDGYRZGF-UHFFFAOYSA-N 248.315 1.389 30 40 BDEB C[C@@H](C#N)Oc1ccc(S(C)(=O)=O)cc1 48176471 LSOILKHIZSLKIH-QMMMGPOBSA-N 225.269 1.381 30 40 BDEB CCC(=O)N1CCC[C@H](C(=O)O[C@@H](C)C#N)C1 95954570 BANXZNZCDOLBOF-UWVGGRQHSA-N 238.287 1.090 30 40 BDEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)[C@H](C)N 79420551 VZRJDNZVXGKESO-NSHDSACASA-N 245.326 1.642 30 40 BDEB CCSc1nc(N)c(C#N)c(C2CC2)n1 225893681 APKXJDQBHHFUMO-UHFFFAOYSA-N 220.301 1.920 30 40 BDEB CC#CCN1CCC[C@H](C(=O)NCC2CC2)C1 71924075 RLOUTVLTUWRJQE-ZDUSSCGKSA-N 234.343 1.248 30 40 BDEB O=[N+]([O-])c1ccc(/C=N/c2nnc[nH]2)cc1 18168465 VJSLKKKDXDNDLN-BJMVGYQFSA-N 217.188 1.464 30 40 BDEB N#CCn1cnc2sc3c(c2c1=O)CCCC3 949494 YFBBWGDBRDJOLR-UHFFFAOYSA-N 245.307 1.860 30 40 BDEB N#CC[C@H](c1ccccc1)n1ncccc1=O 61966098 MSBYVVNDOIUMBK-GFCCVEGCSA-N 225.251 1.746 30 40 BDEB C#CCNC(=O)N(C)Cc1cnc(C)s1 56360807 ASHVUBAJZTWZLJ-UHFFFAOYSA-N 223.301 1.226 30 40 BDEB CCOc1ccc(/C=N/N2CCN(C)CC2)cc1 3225278 UVHUDJUOTJRGPD-NTCAYCPXSA-N 247.342 1.667 30 40 BDEB N#CCCN(CCC1CCCCC1)CC(N)=O 69590340 JFMYVZXEMUAHLL-UHFFFAOYSA-N 237.347 1.658 30 40 BDEB C=CCc1c(O)[nH]c2ccccc2c1=O 8665619 RBJWVYAOEWLLGM-UHFFFAOYSA-N 201.225 1.962 30 40 BDEB COCCn1cc(C#N)c(=O)c2ccccc21 71799416 JCWHAWWTZPMFOM-UHFFFAOYSA-N 228.251 1.520 30 40 BDEB C#C[C@@H](C)OC(=O)[C@@H]1CC(=O)Nc2ccccc21 96442473 JQHLZIUMCVXVHE-MWLCHTKSSA-N 243.262 1.677 30 40 BDEB CCOC(=O)CN[C@H](C#N)c1ccc(C)cc1 19988258 AWCJZLZWEMAAKF-GFCCVEGCSA-N 232.283 1.712 30 40 BDEB CC[C@H](C=O)N1C(=O)c2ccccc2C1=O 75627341 RBWJZDDUYSTIQN-MRVPVSSYSA-N 217.224 1.260 30 40 BDEB N#Cc1cnn(-c2ccc3c(c2)OCO3)c1N 32015520 PSPXPTUNFSQYDO-UHFFFAOYSA-N 228.211 1.055 30 40 BDEB Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(C#N)C=O)cc1 217984265 XYFBLLBNKIJAJS-RYUDHWBXSA-N 249.291 1.250 30 40 BDEB CS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccc(F)cc1 218536136 CVQBLZMYQAVSTF-VWYCJHECSA-N 239.271 1.476 30 40 BDEB CCOC(=O)Cc1ccc(OC[C@@H]2CO2)cc1 35645917 QZHLDJPUZBXUSM-GFCCVEGCSA-N 236.267 1.570 30 40 BDEB in-vitro C=CCN1CCC(NC(=O)c2ccncc2)CC1 96182336 FAUCIRNVBSHBCY-UHFFFAOYSA-N 245.326 1.462 30 40 BDEB N#Cc1cnn(-c2cc(F)ccc2F)c1N 142998987 SPGQBNFAWZDLAY-UHFFFAOYSA-N 220.182 1.604 30 40 BDEB O=C(CCc1ccccc1)NC[C@@H]1CO1 95096828 XLONMFRJOAYBOG-LLVKDONJSA-N 205.257 1.134 30 40 BDEB N#Cc1ccc(N2CCCNCC2)c(F)c1 36886339 DIAOLZAHIAQRIM-UHFFFAOYSA-N 219.263 1.497 30 40 BDEB O=C1C=C2CCC[C@H]3OC(=O)C[C@@]23CC1 5600335 SPBCLBYDKFLSBW-PWSUYJOCSA-N 206.241 1.762 30 40 BDEB COc1cccc(/C=C\C(C)=N\NC(N)=S)c1 5519337 YGLNVPHCJKFYDW-JMMFLXOCSA-N 249.339 1.918 30 40 BDEB C=CCNC(=O)C(=O)Nc1cc(C)ccc1C 3072925 OMGHMQUUZACRSI-UHFFFAOYSA-N 232.283 1.544 30 40 BDEB CCCCCCC(=O)ON1C(=O)CCC1=O 101243185 TZOPRUAVCWAPKX-UHFFFAOYSA-N 227.260 1.564 30 40 BDEB C=CCNC(=O)[C@@]12C[C@@H]3CC[C@@]1(C)[C@@]3(C)CO2 100384836 IKOOIAQNZCTPEI-PYJNHQTQSA-N 235.327 1.884 30 40 BDEB CCc1cnn(-c2ccccc2)c(=O)c1C#N 35076059 ZYALRZNQFIJZEH-UHFFFAOYSA-N 225.251 1.667 30 40 BDEB CC[C@@]1(c2ccccc2)NC(=O)N(CC#N)C1=O 3462119 SAUOPQHAENKSCC-ZDUSSCGKSA-N 243.266 1.367 30 40 BDEB N#Cc1ccc(C(=O)NCC(F)(F)F)cc1 5419185 PIQYNSTWTCGHSV-UHFFFAOYSA-N 228.173 1.850 30 40 BDEB O=C1C=C(O)[C@@H](C(=O)O)[C@@H](c2ccccc2)C1 4812280 XYNPWEXGEXTCLB-PWSUYJOCSA-N 232.235 1.886 30 40 BDEB CN(C)C(=O)COc1ccc(C#N)c(F)c1 66749105 HXCAZGGJPXOKBD-UHFFFAOYSA-N 222.219 1.164 30 40 BDEB N#CCn1c(-c2cccnc2)nc(C#N)c1C#N 72284504 YFYJQLNRZRQLPF-UHFFFAOYSA-N 234.222 1.212 30 40 BDEB C#CC[C@@H](C)OC(=O)c1c(C)nn(C)c1OC 79052398 PAWFVLSJQHSPMH-MRVPVSSYSA-N 236.271 1.306 30 40 BDEB CCN1CC(=O)N[C@H]1c1cccc(C#N)c1 189894632 LIJKJRNDMVZTNW-GFCCVEGCSA-N 215.256 1.009 30 40 BDEB C=CCn1c(Cn2ccnc2)ccc1C(=O)O 78404705 JAAUFJGNJJHZCK-UHFFFAOYSA-N 231.255 1.617 30 40 BDEB N[C@H]1C=CC(=O)c2nc(-c3cccs3)nn21 575602837 STIUERFTKFYCML-MRVPVSSYSA-N 232.268 1.216 30 40 BDEB N#Cc1cccc(CN2CCCC[C@@H]2CO)c1 42222056 ZDVBADHMALWSGN-CQSZACIVSA-N 230.311 1.905 30 40 BDEB C=CCNC(=O)[C@@H](C)Sc1cc(C#N)ccn1 71918487 WJJJPLDOAWJXGU-SECBINFHSA-N 247.323 1.736 30 40 BDEB N#CC1=NN[C@@H](c2ccc([N+](=O)[O-])cc2)S1 5570068 BRIKWVCWXWUDPO-SECBINFHSA-N 234.240 1.767 30 40 BDEB C=CCNC(=O)[C@@H](C)n1cnc2ccccc21 31814191 BOQUOJGOSBONBW-SNVBAGLBSA-N 229.283 1.900 30 40 BDEB O=CCCn1nccc1Br 108314328 QNKITCDYVFREQM-UHFFFAOYSA-N 203.039 1.235 30 40 BDEB CC1=CC[C@H]([C@]2(C)CC(C(=O)O)=NO2)CC1=O 12416787 YDCLGBQQQCVZIB-UFBFGSQYSA-N 237.255 1.531 30 40 BDEB COC(=O)c1cc(C)n(-c2cccc(C#N)c2)n1 48042378 NRBFYABZEFSMMT-UHFFFAOYSA-N 241.250 1.839 30 40 BDEB C/C=N/OC(=O)c1cccc([N+](=O)[O-])c1 7036536 ILDNYYXPAZIDTJ-WTDSWWLTSA-N 208.173 1.757 30 40 BDEB C=CCC[C@H](C)OC(=O)c1cnn(C)c1 89318061 NNIPWAIZOBDEAV-VIFPVBQESA-N 208.261 1.932 30 40 BDEB C=CC[Sn+2]CC=C 217415241 LMEDTUWYQKFGLA-UHFFFAOYSA-N 200.857 1.899 30 40 BDEB C#Cc1cccc(NC(=O)CCC(=O)OC)c1 40051031 KODANSVQVXVZQY-UHFFFAOYSA-N 231.251 1.560 30 40 BDEB COC(=O)c1cc2c(c(OC)c1)O[C@H](C#N)CN2 43827676 RXJTWAFCDQAWFT-MRVPVSSYSA-N 248.238 1.178 30 40 BDEB O/C(COC1CCCCC1)=N\c1ncn[nH]1 48572099 XFGMZZSILQHINY-UHFFFAOYSA-N 224.264 1.742 30 40 BDEB COCOc1ccc([C@@H]2C[C@@H]2C=O)cc1 96029607 XOUNKEFYNPDERF-PWSUYJOCSA-N 206.241 1.972 30 40 BDEB N#CCN1CCC2(CC1)CNCc1ccccc12 96157336 VZLBZQZGGLIILT-UHFFFAOYSA-N 241.338 1.647 30 40 BDEB CC(C)(C#N)C(=O)NCc1ccc(F)cc1 42091498 QOXCQMJHZXFNMM-UHFFFAOYSA-N 220.247 1.992 30 40 BDEB Cc1noc([C@@H](NCCCC#N)C(C)C)n1 95987489 AZAVCFWHQISHEY-JTQLQIEISA-N 222.292 1.969 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1CCCO1 620306697 NKYYHFMFOMPFPG-GRYCIOLGSA-N 221.300 1.875 30 40 BDEB N#Cc1cn(CC(=O)NC2CC2)c2ccccc12 555723 GOVUAOWOBWJRKP-UHFFFAOYSA-N 239.278 1.792 30 40 BDEB CCCNC(=O)CN(C)Cc1ccc(C#N)cc1 15295040 UTXRTMULRXZIKG-UHFFFAOYSA-N 245.326 1.516 30 40 BDEB C=C(C)CN1CCN(CCOC)[C@H](CC)C1 69739236 WDCIHCAWPJNTPK-CYBMUJFWSA-N 226.364 1.605 30 40 BDEB CC[C@H](C)[C@H](O)CNC(=O)c1ccc(C#N)cn1 95417413 CVTWQAVCYMAQOS-JOYOIKCWSA-N 247.298 1.090 30 40 BDEB N#CCC(=O)N1CCC[C@H](C(F)(F)F)C1 88421635 OJNBTRWYFQEUHU-ZETCQYMHSA-N 220.194 1.701 30 40 BDEB C[C@]12CO[C@]3(C(=O)NO)C[C@@H]1CC[C@@]23C 217600392 UDJWLHOFZKRTGA-ASXGKARISA-N 211.261 1.087 30 40 BDEB COC(=O)C#Cc1cnn(CC(C)C)c1 72339665 ZIAVLIWKHZIBMV-UHFFFAOYSA-N 206.245 1.064 30 40 BDEB CCS(=O)(=O)N(C)c1ccc(CC#N)cc1 226106389 MUZAXLXEWQNHIU-UHFFFAOYSA-N 238.312 1.539 30 40 BDEB N#Cc1nccn1CCO[C@H]1CCCCO1 193434247 RKGAAMYZDRXKRM-NSHDSACASA-N 221.260 1.298 30 40 BDEB CC#CC(=O)Nc1ccc(C(=O)OCC)cc1 233746342 CHFINSPMCLJDDB-UHFFFAOYSA-N 231.251 1.825 30 40 BDEB C=C[C@](C)(C#CCN1CCCC1)OC(C)=O 5632098 QSIKXVKAWPDWOA-CYBMUJFWSA-N 221.300 1.593 30 40 BDEB C[N+](C)(C)c1ccc2c(c1)CCC/C2=N\N 5492475 FDLBKJYZNRTYHF-FYWRMAATSA-N 218.324 1.882 30 40 BDEB O=C(O)[C@H]1CCCCN1/N=C/c1ccccc1 1707680 ARUAZTOCDHMQJK-HLVNSREUSA-N 232.283 1.960 30 40 BDEB O=C(O)CCC(=O)/C=C/c1cccc(O)c1 165534 GLMJCZRYNBUAKE-SNAWJCMRSA-N 220.224 1.839 30 40 BDEB C#CCNC(=O)c1cccc(OC(F)F)c1 22761523 ZCALGQZWYUFLDH-UHFFFAOYSA-N 225.194 1.651 30 40 BDEB C[C@H](C1CCCCC1)[C@H](C#N)C(=O)NC(N)=O 1680562 BTOCSVZQLWKORC-SCZZXKLOSA-N 237.303 1.537 30 40 BDEB N#Cc1cnc(N2CCc3ccccc32)nc1N 159656 BFOOYCIEABSSGA-UHFFFAOYSA-N 237.266 1.625 30 40 BDEB N#C[C@H](C(=O)O)c1ccc([N+](=O)[O-])cc1 6512684 JHRNZUKOUPPCRV-QMMMGPOBSA-N 206.157 1.287 30 40 BDEB Cn1ccs/c1=N\C(=O)C1(C#N)CCCC1 20962242 DRTOBFDMQSAYBJ-RAXLEYEMSA-N 235.312 1.598 30 40 BDEB C=C(C)CN1CCC(CN2CCOCC2)CC1 51957801 DZYCPJWVVQAMRB-UHFFFAOYSA-N 238.375 1.607 30 40 BDEB C=CCN(CCC(N)=O)c1ccc(F)cc1 71920927 RBDAARSMUXYCDM-UHFFFAOYSA-N 222.263 1.694 30 40 BDEB N/C(Cc1cccc2cccnc12)=N\O 21958381 ZPUMORSTVQNUCM-UHFFFAOYSA-N 201.229 1.524 30 40 BDEB C/N=C(/N[C@@H]1C[C@H]1C)N1CCC(C)CC1 73461203 LDEJWQDVKZDZDJ-GHMZBOCLSA-N 209.337 1.702 30 40 BDEB N#Cc1nccnc1N1CC[C@H](CF)C1 711518438 LOIJXNHZCICJSF-MRVPVSSYSA-N 206.224 1.144 30 40 BDEB CC1(C/N=C(\N)N2CCSCC2)CCC1 97012316 OMRSKXBWLSHFHY-UHFFFAOYSA-N 227.377 1.540 30 40 BDEB C=C(Cl)CN(C)Cc1nc([C@H](C)OC)no1 96452802 TVQVAULMWIGONY-QMMMGPOBSA-N 245.710 1.961 30 40 BDEB O/N=C1/CCCCCC[C@H]1N1CCOCC1 19597554 RCEGYXUOMPFTOL-NPRUJURCSA-N 226.320 1.872 30 40 BDEB C=CCOc1ccc(S(C)(=O)=O)cc1 1562022 LTBNITLDWZJDIY-UHFFFAOYSA-N 212.270 1.655 30 40 BDEB C#CCOC(=O)C[N+](C)(C)C/C=C(/C)Cl 1830751 SHEFIUKJUIEBSD-POHAHGRESA-N 230.715 1.382 30 40 BDEB N/C(=N/C1CC1)NCCc1cccc(F)c1 52042094 MIOUGOGXVVCSFY-UHFFFAOYSA-N 221.279 1.435 30 40 BDEB C=CCNC(=O)[C@@]12C[C@@H]3CC[C@]1(C)[C@@]3(C)CO2 100384833 IKOOIAQNZCTPEI-DEQVHRJGSA-N 235.327 1.884 30 40 BDEB COC(=O)CS[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100965146 GDBLDDLRTLLQRP-LDQXYTORSA-N 229.301 1.521 30 40 BDEB N#Cc1cccc(NC(=O)CCn2ccnc2)c1 12546416 FPBWBCRRSURVCA-UHFFFAOYSA-N 240.266 1.784 30 40 BDEB N#CC[C@@H]1COCCN1Cc1ccccc1 16696993 WHWNIQPSJZCVPL-CYBMUJFWSA-N 216.284 1.801 30 40 BDEB in-vitro C#CCNC(=O)NCc1ccc(CC)s1 48020546 DCFZPOPFIQFEKJ-UHFFFAOYSA-N 222.313 1.743 30 40 BDEB N#Cc1ccc(OCC(=O)N2CCCC2=O)cc1 3418069 GVBNZKNWEXAVJP-UHFFFAOYSA-N 244.250 1.086 30 40 BDEB C=CCNC(=O)CCC(=O)NCCC(C)C 4551559 KRZSLAUMRCWFIM-UHFFFAOYSA-N 226.320 1.231 30 40 BDEB CC1=NN(c2ccccc2)C(=O)[C@@]1(C)[N+](=O)[O-] 4649512 WKSNBCFFRYHGOE-NSHDSACASA-N 233.227 1.445 30 40 BDEB c1ccc(CCN2CC[C@@H]3O[C@H]3C2)cc1 242688426 VPVIXOOQCRNCHK-STQMWFEESA-N 203.285 1.702 30 40 BDEB C=CCNC(=O)c1ccc(Cn2cccn2)o1 69389815 SYMLZVBWGQTTQE-UHFFFAOYSA-N 231.255 1.440 30 40 BDEB C#C[C@H](C)OC(=O)c1sccc1OC 96442464 KMODCAIAHFLGLJ-ZETCQYMHSA-N 210.254 1.935 30 40 BDEB Cc1ccc(N/C(=N/O)c2nonc2N)cc1 18096113 VHGWGOVZZFCPDD-UHFFFAOYSA-N 233.231 1.208 30 40 BDEB CC(C)(C)OC(=O)NC1CC(=NO)C1 238122797 CETWDZDMKFULFR-UHFFFAOYSA-N 200.238 1.504 30 40 BDEB C=CCn1c(C)nnc1SCCOC 20425347 RXJDYQNPMRYZET-UHFFFAOYSA-N 213.306 1.511 30 40 BDEB N#C[C@]1(C(N)=O)O[C@@H]1c1ccccc1Cl 1737097 WCSCPOAGZYIJED-SCZZXKLOSA-N 222.631 1.159 30 40 BDEB CC(C)NC[C@@H](O)COc1ccc(CC#N)cc1 21981148 VGJIPAKCLDHBAL-CYBMUJFWSA-N 248.326 1.490 30 40 BDEB in-vitro C[C@H]1[C@H](c2ccccc2)OCCN1/C=N/C#N 103052249 FZAZNFWGPQAQCA-OPNFJPCBSA-N 229.283 1.958 30 40 BDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)O 4206410 VIJZLONZUHJCAO-UHFFFAOYSA-N 216.196 1.949 30 40 BDEB in-vitro C=C(Cl)CSc1nc(N)cc(N)n1 8488066 XWYFXAJWPQHMDE-UHFFFAOYSA-N 216.697 1.486 30 40 BDEB N#CCNC(=O)c1ccc(Br)cc1 4616438 ZGOVNDRJVNAETI-UHFFFAOYSA-N 239.072 1.702 30 40 BDEB N#CCN1CCO[C@H](c2ccccc2F)C1 66846521 CCPAVRGNCSDBSA-LBPRGKRZSA-N 220.247 1.723 30 40 BDEB C#Cc1ccc(CN2CCOCC2)cc1 114135151 OZKXSTLYLNSXRE-UHFFFAOYSA-N 201.269 1.500 30 40 BDEB CCCC(=O)/N=C(\N)Nc1nc2ccccc2o1 15952913 MYRDMQCMUDYWNZ-UHFFFAOYSA-N 246.270 1.881 30 40 BDEB C=C(Cl)CSc1n[nH]c(=O)n1CCC 9253357 LTQMPOWSCLPNOI-UHFFFAOYSA-N 233.724 1.826 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1ccc(Cl)cc1 226102096 HHSICBLJJCESTP-SECBINFHSA-N 237.642 1.835 30 40 BDEB COc1c(N)cc(C#N)n1C[C@H]1CCCO1 225873043 ZZGPQQMHQUJWEZ-SECBINFHSA-N 221.260 1.130 30 40 BDEB N#CCCN1CCC(OC[C@H]2CCCO2)CC1 83412319 LKMYSTFFRPCULK-CYBMUJFWSA-N 238.331 1.560 30 40 BDEB O=C1COC(=O)/C1=C/C=C\c1ccccc1 17353351 HZAVHIVLIDGUTC-AFDHTILLSA-N 214.220 1.752 30 40 BDEB C[C@H]1C[C@@H](c2ccccc2)S(=O)(=O)O1 1713410 KDGYKVSZCSEMCW-WPRPVWTQSA-N 212.270 1.866 30 40 BDEB C[C@](C#N)(NC(=O)c1ccc(C#N)cc1)C1CC1 32736001 BYFFRKWMBAHNSH-CQSZACIVSA-N 239.278 1.980 30 40 BDEB NC1=C(O)C(=O)[C@@H](c2ccc(Cl)cc2)O1 100994907 YRFAXEPPAFJLMQ-SECBINFHSA-N 225.631 1.666 30 40 BDEB C[C@H]1COCCN1Cc1ccccc1C#N 35237076 PPZJMSHZZJKRMK-NSHDSACASA-N 216.284 1.779 30 40 BDEB CN(C)CCCCCCCC(=O)/C=N/O 12653739 KBKARKRIHZMDET-ZRDIBKRKSA-N 214.309 1.918 30 40 BDEB N#CCCn1cnc2cc(F)ccc2c1=O 12909546 IKFZVRRCLPSDPC-UHFFFAOYSA-N 217.203 1.449 30 40 BDEB COCCNC(=O)Nc1ccc(CC#N)cc1 65554719 XSSCBTJTWSIDPZ-UHFFFAOYSA-N 233.271 1.521 30 40 BDEB CCc1nnc(Nc2cn[nH]c2)c(C#N)c1CC 89282598 ZZVHOKZUFCHRCV-UHFFFAOYSA-N 242.286 1.940 30 40 BDEB N#C[C@@H]1CNC[C@@H]1c1ccc2c(c1)CCO2 409422286 DQEWVZGWZLJDMO-VXGBXAGGSA-N 214.268 1.448 30 40 BDEB C#CCn1cc(C#N)c(Br)n1 218307150 PREJIKAYILKRRB-UHFFFAOYSA-N 210.034 1.150 30 40 BDEB CCN(CC)c1c(N)cc(C#N)n1CC 225863827 MDVDRCDQHWGZER-UHFFFAOYSA-N 206.293 1.808 30 40 BDEB CCOC(=O)C(=NNc1ccccc1)C(C)=O 254289938 GMYAQRIKKRCRGD-UHFFFAOYSA-N 234.255 1.607 30 40 BDEB CC(C)C[C@H](CO)N(C)c1cccc(C#N)n1 274773605 VAWHSBHATJWAQN-GFCCVEGCSA-N 233.315 1.796 30 40 BDEB NC(=S)N/N=C(/c1cccs1)C1CC1 6322513 QLMDPXBCWHQVJF-DHZHZOJOSA-N 225.342 1.695 30 40 BDEB CC(=O)C1=C[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1 299754552 OCNSCSUKMXORLW-IINYFYTJSA-N 242.230 1.554 30 40 BDEB Cc1ccc(Nc2nc(N)nc(N)c2C#N)cc1 15858183 VYDICEDMHYVDMB-UHFFFAOYSA-N 240.270 1.565 30 40 BDEB CO/N=C1/CCS(=O)(=O)c2ccc(F)cc21 44891405 DVTCQRPNMVTBIK-XFXZXTDPSA-N 243.259 1.354 30 40 BDEB C=CCNC(=O)[C@@H](C)Nc1cnn(CC)c1 97139895 FZAIJYMSUDXKNQ-SECBINFHSA-N 222.292 1.006 30 40 BDEB CN(C[C@H](C#N)CCC#N)C[C@H]1CCCOC1 95395986 GCJUYTIZMUKGJK-QWHCGFSZSA-N 235.331 1.788 30 40 BDEB CC(C)(O)C#C[C@H](O)c1ccc(F)cc1 52492 MAVDLEIBAXDPQJ-NSHDSACASA-N 208.232 1.633 30 40 BDEB Cc1nc(SCC(C)C)nc(N)c1C#N 225890895 BAVQXGZNUBDODD-UHFFFAOYSA-N 222.317 1.987 30 40 BDEB C#CC[C@@](C)(O)c1ccc(S(C)(=O)=O)cc1 575447632 VLDFQLHGXMMULR-GFCCVEGCSA-N 238.308 1.321 30 40 BDEB COC(=O)/C(O)=C\C(=O)c1ccc(F)cc1 100082834 ZJUQNFZUEXNPSA-UXBLZVDNSA-N 224.187 1.623 30 40 BDEB Cc1nn(C)c(C)c1[C@H]1CCCN1CC#N 75132327 PUFVPMBTQKURLB-LLVKDONJSA-N 218.304 1.697 30 40 BDEB O=C(C=NO)Nc1ccc(OC(F)(F)F)cc1 301054659 FCMKVCIOAJDYFU-UHFFFAOYSA-N 248.160 1.984 30 40 BDEB COC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H]1[N+](=O)[O-] 5355228 GQECTTSRFRRDHT-SCVCMEIPSA-N 246.222 1.112 30 40 BDEB CCOc1ccc(/C(=N\O)C(C)=O)cc1 11691705 JWMSSUBXLKFNHU-QXMHVHEDSA-N 207.229 1.853 30 40 BDEB CN(CCC(N)=O)Cc1cc(C#N)ccc1F 30536677 BAHZWFQQZAQFOE-UHFFFAOYSA-N 235.262 1.005 30 40 BDEB CC(=O)OCNC=C1C(=O)c2ccccc2C1=O 101577241 XYKIMVZGKBNHHW-UHFFFAOYSA-N 245.234 1.060 30 40 BDEB CCCCN/C(N)=N/Cc1cccs1 104153915 KOARRVFJJWPQHE-UHFFFAOYSA-N 211.334 1.953 30 40 BDEB CC(C)[C@@H](C#N)NC(=O)c1ccccc1 57491129 BCPSDCCYHIOIDU-LLVKDONJSA-N 202.257 1.965 30 40 BDEB in-vitro Fc1cccc(F)c1/C=N/N1CCOCC1 3245734 REFGTMVXLYFRSO-RIYZIHGNSA-N 226.226 1.631 30 40 BDEB CCc1nnsc1C(=O)N(C)CCC#N 58300046 ASYYDIVVNAZOJD-UHFFFAOYSA-N 224.289 1.086 30 40 BDEB O=C[C@@H](/C=N/c1ccccc1Cl)[N+](=O)[O-] 4189703 ADMAMZQKBQZCQX-IGCGCMMHSA-N 226.619 1.887 30 40 BDEB CC[C@@H](C)NC(=O)CSc1ncccc1C#N 7051705 KACCTGPWYUZPTF-SECBINFHSA-N 249.339 1.960 30 40 BDEB C#C[C@H](C)OC(=O)c1cccc2cn[nH]c12 78046530 NYJUMVLUHVCTRP-QMMMGPOBSA-N 214.224 1.741 30 40 BDEB CCN(CCO)C(=O)c1ccc(C#N)cc1C 95439338 FRORUWHWWSGNBC-UHFFFAOYSA-N 232.283 1.321 30 40 BDEB Cn1cnc(/C(N)=N/c2ccc(F)cc2)c1 39830182 SIEJRHKKLYOLQD-UHFFFAOYSA-N 218.235 1.596 30 40 BDEB CCN(CCC#N)[C@H](C)C(=O)Nc1ncccn1 81039405 CTYLGGXKDDAKEF-SNVBAGLBSA-N 247.302 1.039 30 40 BDEB C=C1CCC(NC(=O)[C@@H]2CCOC2)CC1 618256438 IGSWMFSSNSJRJO-SNVBAGLBSA-N 209.289 1.638 30 40 BDEB N#Cc1cnn2cccc(Br)c12 259693679 LPGNTMPITVCHSI-UHFFFAOYSA-N 222.045 1.968 30 40 BDEB N#C[C@H]1CNC[C@@H]1c1ccc2c(c1)OCO2 259846046 QXIMYRMWGKAGJF-VHSXEESVSA-N 216.240 1.242 30 40 BDEB c1ccc(CN2CC[C@@H]([C@H]3CO3)C2)cc1 252515327 IUMMLOACSOTXSI-CHWSQXEVSA-N 203.285 1.907 30 40 BDEB C#CCOc1cc2c(cc1OC)CCC2=O 256054050 UTDBTGXPRNJZKO-UHFFFAOYSA-N 216.236 1.836 30 40 BDEB N#Cc1cnc(NCCN2CCCCC2)cn1 71178016 CLDAGUDYSZOMJT-UHFFFAOYSA-N 231.303 1.246 30 40 BDEB O=C(NCC#CCN1CCCC1)C1CCCCC1 75164584 BOXUHNKKTVQTEY-UHFFFAOYSA-N 248.370 1.782 30 40 BDEB COc1cc([N+](=O)[O-])c(CC#N)cc1F 169800312 ZOIVISRCYMBMHS-UHFFFAOYSA-N 210.164 1.809 30 40 BDEB C[C@@H](F)COS(=O)OC[C@@H](C)F 167806081 ORDZQMVRDGYRDN-PHDIDXHHSA-N 202.222 1.314 30 40 BDEB C=CCOC(=O)CC(=C)C(=O)OCC=C 1680355 LOFFYVIZWSPGIT-UHFFFAOYSA-N 210.229 1.391 30 40 BDEB COC(=O)[C@@H]1O[C@@]1(C)c1ccc(OC)cc1 59442312 PYJFQHLTTWFMBD-JQWIXIFHSA-N 222.240 1.482 30 40 BDEB N#Cc1ccc(N2CCC[C@H](N)C2)c(F)c1 41030303 BHLIBSUTZMQCBA-JTQLQIEISA-N 219.263 1.625 30 40 BDEB in-vitro C=CCNC(=O)Cc1cn2ccccc2n1 41287773 XFTRTDKUWDJJPQ-UHFFFAOYSA-N 215.256 1.179 30 40 BDEB CCO/C(O)=N/c1nc(CC(C)=O)ns1 39215245 IUVDQDQTWJUTPT-UHFFFAOYSA-N 229.261 1.252 30 40 BDEB N=C(N)N/N=C/c1sc(Cl)nc1Cl 83588686 NVCQAPUPYDMGSX-BCTAIJSYSA-N 238.103 1.267 30 40 BDEB C#CCNC(=O)[C@H](C#N)c1nc(C)c(C)s1 95455152 HYJZAUYWWLUAAH-VIFPVBQESA-N 233.296 1.117 30 40 BDEB CC(=O)CCN1[C@H](C#N)CCC[C@H]1C#N 31771638 FMJXNHMRLUXZMS-QWRGUYRKSA-N 205.261 1.236 30 40 BDEB COc1ccc(-c2n[nH]cc2C#N)cc1OC 34925416 BHRZNAQUASSHRL-UHFFFAOYSA-N 229.239 1.966 30 40 BDEB C=CCn1c(SCC(=O)O)nnc1C(C)C 41361703 RMKJOVVWUWMMFB-UHFFFAOYSA-N 241.316 1.764 30 40 BDEB COc1cc(/C(Cl)=N/O)ccc1O 228914044 BGOCCYKFRLZEJT-NTMALXAHSA-N 201.609 1.775 30 40 BDEB N#CCCCS(=O)(=O)c1nccs1 97164099 LMEWWGUFBMSHHH-UHFFFAOYSA-N 216.287 1.221 30 40 BDEB N#Cc1c[nH]c(C(=O)N2CCC[C@H]2CF)c1 294033962 KDLSVEDQQGPJNH-VIFPVBQESA-N 221.235 1.460 30 40 BDEB COC(=O)[C@@H](C#N)C(=S)Nc1ccccc1 2669166 KLQIJVGKXHZBEA-VIFPVBQESA-N 234.280 1.739 30 40 BDEB COS(=O)(=O)[C@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C 4786940 TWBPWUDAISZTLC-VAOFZXAKSA-N 246.328 1.356 30 40 BDEB COc1ccc(C(=O)/C=C/N2CCOCC2)cc1 447130 UBJDFKYEOFOQTO-VOTSOKGWSA-N 247.294 1.724 30 40 BDEB C#Cc1cccc(NC(=O)CCn2cncn2)c1 12935437 XKPGFMORLFEIGC-UHFFFAOYSA-N 240.266 1.288 30 40 BDEB COc1cc([N+](=O)[O-])ccc1NC(=O)CC#N 6126944 HBAJOEDSAPHPNU-UHFFFAOYSA-N 235.199 1.456 30 40 BDEB C=CCNC(=O)COc1cccc(C#N)c1 6594572 LZYUWUXZKQMUCF-UHFFFAOYSA-N 216.240 1.239 30 40 BDEB CCOc1cc(C#N)ccc1OCC(=O)N(C)C 6540536 SAIGQYGFHJMBCU-UHFFFAOYSA-N 248.282 1.424 30 40 BDEB C#CCNC(=O)NCc1ccc(C)cc1N(C)C 84732136 CKJISLVJASOBLU-UHFFFAOYSA-N 245.326 1.493 30 40 BDEB CC[C@H](CC#N)OC(=O)c1ccnn1C 188015405 YHFFJKZOKLZDAD-MRVPVSSYSA-N 207.233 1.269 30 40 BDEB CCn1c(=O)c(/C(N)=N/O)cc2ccccc21 40165809 GKNQPBDQBYGWLQ-UHFFFAOYSA-N 231.255 1.116 30 40 BDEB C[C@H](O)[C@@H]1CCN(Cc2ccccc2C#N)C1 95993811 ZYKZEXTWTOMJBH-WCQYABFASA-N 230.311 1.761 30 40 BDEB CC[C@H](C)N/C(N)=N/Cc1cnc(C)s1 252498314 QYFOCWCUMUOVQV-ZETCQYMHSA-N 226.349 1.654 30 40 BDEB N#Cc1ccc(C(=O)C(F)(F)F)nc1 95761314 NXWRHBQJIKJFDC-UHFFFAOYSA-N 200.119 1.698 30 40 BDEB C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@H]12 5190789 XFVLNEYIZGZDHP-DGTMBMJNSA-N 246.306 1.987 30 40 BDEB C=C(C)[C@@]1(CC(C)C)C(=O)N=C(S)NC1=O 5454716 HVWGKASAWMGKMU-UHFFFAOYSA-N 240.328 1.537 30 40 BDEB Cc1ccc(N/N=C2\N[C@H](C)COC2=O)cc1 75524 BANWELXKDCKYLV-SECBINFHSA-N 233.271 1.255 30 40 BDEB N#CCCN(Cc1ccccc1)C(N)=O 1694011 RXKAMACKHPSYRK-UHFFFAOYSA-N 203.245 1.481 30 40 BDEB CCN(CC)CC#C[C@](C)(CC)OCCO 3040290 UIGQKDZKGMJFIW-ZDUSSCGKSA-N 227.348 1.509 30 40 BDEB C#CCNC(=O)NCC1(CCOCC)CCC1 89986794 NVXCVXQBBARERY-UHFFFAOYSA-N 238.331 1.516 30 40 BDEB C=CCNC(=O)C(=O)NCCCCCCCC 111501124 LXUUDMXYEILXJM-UHFFFAOYSA-N 240.347 1.765 30 40 BDEB C#CCCOC(=O)CNC(=O)CCC(C)C 71898378 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242.238 1.413 30 40 BDEB COCCCn1c(C)nnc1SCC#N 4130640 MFTMDLOBXWSIHI-UHFFFAOYSA-N 226.305 1.239 30 40 BDEB N#C/C(=N/O)C(=O)Nc1ccc(F)cc1 101390784 AZWRISSPTYLEOZ-JYRVWZFOSA-N 207.164 1.118 30 40 BDEB NC(=S=O)C(F)(F)C(F)(F)C(F)(F)F 4899945 APZGFEILASGUEL-UHFFFAOYSA-N 245.119 1.121 30 40 BDEB COC(=O)/C(Cl)=N/Nc1ccccc1 100386996 XHGKYBPODWOQIT-WQLSENKSSA-N 212.636 1.824 30 40 BDEB COC(=O)c1ccccc1/N=N\C(C#N)C#N 100435188 WUXGVDWNPKOHJX-PFONDFGASA-N 228.211 1.973 30 40 BDEB CC[C@@H]1CCc2[nH]c(=O)c(C#N)cc2C1 43404443 ZEZAADUKABWSRG-MRVPVSSYSA-N 202.257 1.761 30 40 BDEB in-vitro N#CCC[C@H](C#N)CN1CC[C@@]2(CCOC2)C1 107589212 NSBJLKMBKBJQGB-CHWSQXEVSA-N 233.315 1.542 30 40 BDEB CC[C@](C)(O)CNC(=O)Nc1ccc(C#N)cc1 58194131 HVVRBFWUHZRDFK-ZDUSSCGKSA-N 247.298 1.841 30 40 BDEB CC[C@@](C)(O)CNC(=O)Nc1ccc(C#N)cc1 58194133 HVVRBFWUHZRDFK-CYBMUJFWSA-N 247.298 1.841 30 40 BDEB C[C@@H]1CN(Cc2ccc(C#N)cc2F)CCO1 19488271 DKOKGLPMVLAWTC-SNVBAGLBSA-N 234.274 1.918 30 40 BDEB CC#CCOc1c(CO)cc(OC)cc1CO 97144695 WFXQLPGTBZFMJQ-UHFFFAOYSA-N 236.267 1.082 30 40 BDEB Cc1nc(CN(CC#N)C2CC2)cs1 76723000 VAQRMXHRKXNNGM-UHFFFAOYSA-N 207.302 1.940 30 40 BDEB CCc1nn(CC)c(=O)c(C#N)c1CC 78610733 OBKOARIHEYZDCI-UHFFFAOYSA-N 205.261 1.260 30 40 BDEB CC(C)[C@H](Nc1cccc(F)c1C#N)C(N)=O 95427457 XYYKDRFXKCZGQJ-NSHDSACASA-N 235.262 1.619 30 40 BDEB N#C[C@H]1C(=O)NC(C(F)(F)F)=CC12CCC2 3095022 KTYNWMIMCQZTEW-LURJTMIESA-N 230.189 1.872 30 40 BDEB biogenic Cc1ccc2c(c1)[C@H](CC#N)C(=O)N2CCN 218798848 DYLKUJHKFHVLGJ-JTQLQIEISA-N 229.283 1.298 30 40 BDEB COc1cc(C#N)cc(CC(=O)O)c1OC 225723618 LCTLIAMKJLYEPL-UHFFFAOYSA-N 221.212 1.203 30 40 BDEB CNc1nn(-c2ccccc2[N+](=O)[O-])nc1C#N 256045700 AONJDYHOIRBRLP-UHFFFAOYSA-N 244.214 1.089 30 40 BDEB Cc1csc(C2=C(N)N(C3CC3)CC2=O)n1 13691982 VWHUIFKYYZFERN-UHFFFAOYSA-N 235.312 1.126 30 40 BDEB C=CCNCC(=O)Nc1ccccc1C 20033724 XYWLMVWQQBASNA-UHFFFAOYSA-N 204.273 1.709 30 40 BDEB Cc1ccccc1/N=C\[C@H](C=O)[N+](=O)[O-] 17353217 ZLYYOXVFIFYARD-NJQKBMNKSA-N 206.201 1.542 30 40 BDEB C/C(=N\O)c1ccc(OC[C@H](C)O)cc1O 5515616 NATRJXKKFIHPAW-ZMMCGQQISA-N 225.244 1.350 30 40 BDEB NC(=S)N/N=C\c1nccn1-c1ccccc1 4830684 OAPNFUDGMHHIPJ-ZSOIEALJSA-N 245.311 1.039 30 40 BDEB O=C1CS/C(=N/N=C\c2cccs2)N1 9189458 SNTUWVGQSYQRLG-WTKPLQERSA-N 225.298 1.301 30 40 BDEB N#Cc1ccc(NC(=O)N=C(N)N)cc1Cl 5784732 FEYBPSKVORXMON-UHFFFAOYSA-N 237.650 1.017 30 40 BDEB in-man Cc1nn(C)c(C)c1CNc1cnc(C#N)cn1 92330849 ALEOPUSDEVGBJP-UHFFFAOYSA-N 242.286 1.311 30 40 BDEB COCCCOC(=O)c1cccc(C#N)c1 71803593 RMLKLLNOXOTZNT-UHFFFAOYSA-N 219.240 1.752 30 40 BDEB C=CCN/C(=N/CC)NCc1ccccc1 75583095 VZNDTXCCZQWHCC-UHFFFAOYSA-N 217.316 1.928 30 40 BDEB C=CC[C@@H](C)[C@@H](C)NCCS(C)(=O)=O 95421218 NKHPRGGQSSVCAV-NXEZZACHSA-N 219.350 1.221 30 40 BDEB COc1cc([N+](=O)[O-])cc(OC)c1C#N 34578632 QADYGHVSJIGQQL-UHFFFAOYSA-N 208.173 1.484 30 40 BDEB N#CCCC[S@@](=O)c1ccc(O)cc1 123416826 UTZJCXUGFUMUAJ-AWEZNQCLSA-N 209.270 1.804 30 40 BDEB COc1ccccc1[C@H]1CNC[C@H]1C#N 210855777 GPLOSSYCJUSKSM-KOLCDFICSA-N 202.257 1.522 30 40 BDEB Fc1ccc([C@H]([C@H]2CO2)n2cncn2)c(F)c1 95864937 HQPPOLDBCZNBEL-GHMZBOCLSA-N 237.209 1.545 30 40 BDEB C=CCOc1ccc(OC)cc1C(=O)O 48775358 UMVIELNMNKCION-UHFFFAOYSA-N 208.213 1.958 30 40 BDEB CCOC(=O)[C@]12CCC(=O)C=C1CN(C)CC2 5085173 SVIKZTQSFMSEJO-ZDUSSCGKSA-N 237.299 1.161 30 40 BDEB O=C1OC(c2ccccc2)=C(Cl)C1=O 5602590 MANNXMPNGNQVCI-UHFFFAOYSA-N 208.600 1.720 30 40 BDEB Cc1nc(N(C)C2CCNCC2)ccc1C#N 574428390 KREZWTCJFJRUPA-UHFFFAOYSA-N 230.315 1.450 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnccn1 620317156 OEHQBYIYSGDPAG-PHIMTYICSA-N 229.283 1.800 30 40 BDEB N#C[C@@H]1[C@@H](c2ccccc2Cl)[C@]1(C#N)C(N)=O 36553502 CXCXLJFSNLWSFV-HLUHBDAQSA-N 245.669 1.572 30 40 BDEB COc1ccc(O)c2c1C(=O)C=CC2=O 1578406 CQDYYFBBSBVPHU-UHFFFAOYSA-N 204.181 1.336 30 40 BDEB CCOc1ccc(/C(=N\O)[C@H](C)NO)cc1 100971635 ZUQNRFAANVNQML-WBGQNJONSA-N 224.260 1.631 30 40 BDEB COC(=O)/C(=N/Nc1cccc(F)c1)C(C)=O 105250536 KBKSGPOPRXJZAK-GXDHUFHOSA-N 238.218 1.356 30 40 BDEB COc1ccccc1N1CCN(CCC#N)CC1 19474428 HLNMXIRDXNHGRY-UHFFFAOYSA-N 245.326 1.731 30 40 BDEB CCCC/N=C(\O)N1CCC(C(=O)O)CC1 82068218 STYHMFPKRZIJHQ-UHFFFAOYSA-N 228.292 1.497 30 40 BDEB in-vitro C=CCNc1nc(C)nc(-n2nc(C)cc2C)n1 1781271 FFLJBBTXQNNPHU-UHFFFAOYSA-N 244.302 1.580 30 40 BDEB C#CCN(Cc1nc(C)ccc1O)CC1CC1 92099196 VTJTYJXBEOBSRM-UHFFFAOYSA-N 230.311 1.941 30 40 BDEB N#Cc1c(-c2cccs2)ccn(N)c1=N 6243283 HAGNWCHRTXRDCU-UHFFFAOYSA-N 216.269 1.282 30 40 BDEB C/N=C(/NC)NC[C@@H](Nc1ccccc1)C(C)C 65520175 LINOTVFKSLZXTF-CYBMUJFWSA-N 248.374 1.918 30 40 BDEB C=CCNC(=S)/N=c1/scc(C)n1C 15979479 TUKOWXKCFMPUDI-PKNBQFBNSA-N 227.358 1.356 30 40 BDEB C#CCCCOC(=O)CN(CC)C1CC1 96013409 GYKPWRXQLGCWOH-UHFFFAOYSA-N 209.289 1.427 30 40 BDEB C[C@H](CN/C(N)=N/C1CC1)c1ccccc1 72280331 UPFYQVHIPORJKF-SNVBAGLBSA-N 217.316 1.857 30 40 BDEB N#Cc1ccc(N[C@@H]2CCC[C@@H]2C(N)=O)nc1 84425401 UIESJHZPKIHYMX-VHSXEESVSA-N 230.271 1.019 30 40 BDEB CS(=O)(=O)C[C@@H](C=O)C1CCCCC1 217734049 SRIWVMHSJMQRFF-SNVBAGLBSA-N 218.318 1.426 30 40 BDEB N#CCCC[S@](=O)c1ccc(CO)cc1 195567966 DTRHFEGJBHWPKA-HNNXBMFYSA-N 223.297 1.590 30 40 BDEB CN(Cc1cnccn1)c1ccc(C#N)nc1 91484234 OUWJONBARWJGSF-UHFFFAOYSA-N 225.255 1.380 30 40 BDEB C#CCn1cnc(-c2ccc(F)cc2)c1N 100761251 SMQAEUZBMMSYES-UHFFFAOYSA-N 215.231 1.905 30 40 BDEB CC1(C)CC(OC(=O)CC#N)CC(C)(C)N1 3668769 KWZKVJAJEQXPED-UHFFFAOYSA-N 224.304 1.752 30 40 BDEB N#CCCCSc1nc2c(c(=O)[nH]1)CCC2 96494675 JOIHPJHUHUDAKG-UHFFFAOYSA-N 235.312 1.654 30 40 BDEB C/N=C(\NC)NCc1nc(C)sc1C 95976098 CZYSNOOQFZJAEC-UHFFFAOYSA-N 212.322 1.055 30 40 BDEB Cc1cccc(/C=N\Nc2nc(=O)c(C)n[nH]2)c1 31843539 LWBWIOQAPJPBHT-QPEQYQDCSA-N 243.270 1.228 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)C1(C#N)C#N 218007300 GPCHJLRHZSSXFG-WDEREUQCSA-N 246.291 1.231 30 40 BDEB COc1ccccc1-c1cc[nH]c(=O)c1C#N 41602927 WMKDTDUWNCDHRL-UHFFFAOYSA-N 226.235 1.922 30 40 BDEB C#CCNC(=O)c1ccn(CCCC)n1 96528737 FVDAZQYCJQLFAS-UHFFFAOYSA-N 205.261 1.046 30 40 BDEB C=C(C)CN1C[C@H](O)Cc2ccccc21 278790923 DYXYETXTDRBOQF-GFCCVEGCSA-N 203.285 1.986 30 40 BDEB CCN(CC)CCCn1cnc(C#N)c1C#N 194559808 CFFXCAMZOZKLLT-UHFFFAOYSA-N 231.303 1.358 30 40 BDEB O=C1COC(=O)/C1=C/C=C/c1ccccc1 2036534 HZAVHIVLIDGUTC-VCABWLAWSA-N 214.220 1.752 30 40 BDEB CC(=O)C1=C(O)c2ccc([N+](=O)[O-])cc2C1=O 5129913 XPVYUNWRDXZCIA-UHFFFAOYSA-N 233.179 1.649 30 40 BDEB C#CCN[C@H](C)c1ccc2c(c1)NC(=O)CO2 20084745 NNFDVABANKDTAD-SECBINFHSA-N 230.267 1.301 30 40 BDEB C=CCN1CCN(Cc2nccn2CC)[C@@H](C)C1 69511743 ZOKDKKKHAXEKNI-ZDUSSCGKSA-N 248.374 1.595 30 40 BDEB C#CCNC(=O)N(Cc1cccnc1)C1CC1 78408654 JMDVCSGQXXAJKF-UHFFFAOYSA-N 229.283 1.389 30 40 BDEB N#Cc1cccn(CCc2ccccc2)c1=O 49819729 CNBYKSZDSIVTID-UHFFFAOYSA-N 224.263 1.963 30 40 BDEB N#Cc1ccc(N2CC(O)C2)cc1C(F)(F)F 78774359 WXYGMKPUWYWFGG-UHFFFAOYSA-N 242.200 1.758 30 40 BDEB CC(C)c1ccc(/C=N\NC(=N)N)cc1 31647663 UYZCPSADODKMEY-AUWJEWJLSA-N 204.277 1.627 30 40 BDEB COc1ccc(/C=N/N(C)C(N)=S)cc1 348845 QZJRPWHGCKJESJ-KPKJPENVSA-N 223.301 1.205 30 40 BDEB C=C1CCCN(c2cc(N(C)C)ncn2)C1 575606056 ABPXCRITVLJKMH-UHFFFAOYSA-N 218.304 1.699 30 40 BDEB C=CCCC(=O)N1CC(Cn2ccnc2)C1 1889111447 SCZBVBUBGSVUMY-UHFFFAOYSA-N 219.288 1.308 30 40 BDEB COc1ccc(/C(=N/O)C(C)=O)cc1OC 16911533 VTZUTXOYHXRDHA-VAWYXSNFSA-N 223.228 1.471 30 40 BDEB COc1nsc(Br)c1C#N 54464 WHXNOPDEPZEJFT-UHFFFAOYSA-N 219.063 1.786 30 40 BDEB C=CCCC(=O)NC[C@](C)(O)Cc1ccco1 206611211 XXWJOXCMIDQAKU-CYBMUJFWSA-N 237.299 1.656 30 40 BDEB Cc1nnc(N[C@@H]2C[C@H]3CC[C@@H]2O3)c(C#N)c1C 96468223 YIXXWHLGXLUMJZ-JLLWLGSASA-N 244.298 1.697 30 40 BDEB C=C(Cl)CN1CCN(C(=O)OCC)CC1 40473224 YBHBESAJYGZWGU-UHFFFAOYSA-N 232.711 1.513 30 40 BDEB CC(=O)c1c(C)nc2nonc2c1/N=C/N(C)C 100954362 ZVSBNBGNUVHGCZ-LFYBBSHMSA-N 247.258 1.350 30 40 BDEB O=C1CCCC(=O)C1=NNc1ccccc1F 109715450 AGHGQSGVBNUZKJ-UHFFFAOYSA-N 234.230 1.916 30 40 BDEB N#Cc1ccc(CNC(=O)NC2CC2)cc1 47617025 WMVNPDXQEBJJCQ-UHFFFAOYSA-N 215.256 1.520 30 40 BDEB C[C@@H](CNc1ccc(C#N)cn1)Cn1cccn1 58415366 JYHLFHWTGQPULT-NSHDSACASA-N 241.298 1.898 30 40 BDEB N#Cc1ccc(N)c(N2CCCCC2)n1 64864672 MFLZWOYTOUSTIC-UHFFFAOYSA-N 202.261 1.526 30 40 BDEB C#CCNC(=O)Nc1ccc(F)cc1F 8705681 GWZKIMDPPWWFSA-UHFFFAOYSA-N 210.183 1.720 30 40 BDEB C#C[C@@H](C)OC(=O)c1cc(C(C)C)[nH]n1 96442425 QWAHQNUIIIDOBB-MRVPVSSYSA-N 206.245 1.712 30 40 BDEB CC#CCn1cc(CCO)c(C(F)(F)F)n1 97144667 LHWMRFYJDCVXTM-UHFFFAOYSA-N 232.205 1.460 30 40 BDEB Cc1nn(CC=O)c(C)c1Br 34926086 MEXYAEURZVCYGA-UHFFFAOYSA-N 217.066 1.461 30 40 BDEB CS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(F)cc1 218535981 CVQBLZMYQAVSTF-DCAQKATOSA-N 239.271 1.476 30 40 BDEB CC(C)(C)OC(=O)N[C@H](C#N)[C@H]1CCCO1 70453707 FHTZRPPYUMQFCJ-RKDXNWHRSA-N 226.276 1.582 30 40 BDEB CCn1cc(Br)c(=O)c(C#N)c1 96510538 ODDRJVPYFVICPB-UHFFFAOYSA-N 227.061 1.502 30 40 BDEB O=C(/C=C/c1ccccc1)NC[C@@H]1CO1 95097041 GRDGJWMZFARHQH-XUIVZRPNSA-N 203.241 1.215 30 40 BDEB N#Cc1ccc(Cn2ccnc2)cc1F 90567457 LNHWYZVYRSOSAT-UHFFFAOYSA-N 201.204 1.942 30 40 BDEB N#Cc1c[nH]ccc1=Nc1ccc(O)cc1O 685937510 HOFGDMFFCZCPEG-UHFFFAOYSA-N 227.223 1.530 30 40 BDEB Cc1nnc(N)n1/N=C/c1ccccc1 15922159 HTDXQSOFRPDBAQ-KPKJPENVSA-N 201.233 1.051 30 40 BDEB C=CCNC(=O)c1cccc(S(C)(=O)=O)c1 21876915 HESQHQZYKABVAP-UHFFFAOYSA-N 239.296 1.006 30 40 BDEB N#Cc1cc(N)ccc1NC[C@H]1CCCO1 20135010 JKGDFXSDJORXKI-LLVKDONJSA-N 217.272 1.731 30 40 BDEB C=C(C)CN(CCC(=O)OC)C[C@@H]1CCCO1 71908323 AWJHXLNBSVVHGA-LBPRGKRZSA-N 241.331 1.607 30 40 BDEB C#CCNC(=O)N(C)[C@H](C)CCSC 77537658 KNEQTBOQKQOPAI-SECBINFHSA-N 214.334 1.403 30 40 BDEB CO[C@]1(C)C[C@H](Nc2nccnc2C#N)C1(C)C 75064480 ZEIYQMHJUHYISV-GXFFZTMASA-N 246.314 1.964 30 40 BDEB COC(=O)/C=C/B1OC(C)(C)C(C)(C)O1 195778475 YRXVNAIOQAUBNO-VOTSOKGWSA-N 212.054 1.347 30 40 BDEB C[C@H]1CN([C@@H](C#N)c2ccccc2)CCO1 41097093 UEJKQBLZUFCIBA-AAEUAGOBSA-N 216.284 1.972 30 40 BDEB C=C(C)CCOC(=O)c1cn(C)nc1C 96442855 UXAZVTQZUJBTNF-UHFFFAOYSA-N 208.261 1.852 30 40 BDEB C=CCSCCNc1nncs1 231955903 LGAROFWASDVALN-UHFFFAOYSA-N 201.320 1.869 30 40 BDEB O=C(/C=C/c1ccccc1)NC[C@H]1CO1 95097042 GRDGJWMZFARHQH-MLRMMBSGSA-N 203.241 1.215 30 40 BDEB CC(C)(C)/N=C1/C(=O)N=C2C=CC=CN21 4265398 AJQIIDQRLIQMQD-LCYFTJDESA-N 203.245 1.508 30 40 BDEB C(=N\N=C\c1ccncc1)\c1ccncc1 11549126 XLLIUDMGQNPRJS-CKOAPEAFSA-N 210.240 1.930 30 40 BDEB Cc1ccc(CN/C(N)=N/C2CC2)s1 52042475 YJGYAAWWEWUHPU-UHFFFAOYSA-N 209.318 1.623 30 40 BDEB c1coc(-c2nnc(/N=C3/CCCN3)o2)c1 2659487 VMGYZKHFZRVYEU-UHFFFAOYSA-N 218.216 1.743 30 40 BDEB COc1ccc(NC(C)=O)cc1N[C@H](C)C#N 8394583 PVSRAIYWMVMBCC-MRVPVSSYSA-N 233.271 1.978 30 40 BDEB N#Cc1nc(-c2ccccc2)oc1NN 4070570 QIRKRPUTAYTVGW-UHFFFAOYSA-N 200.201 1.499 30 40 BDEB in-vitro CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1C=O 82371697 FHKOKOKLXKRPQB-RKDXNWHRSA-N 213.277 1.879 30 40 BDEB C[C@@H]1CC[C@H](C(C)(C)S)[C@@H](NN)C1 238803859 NDWXVBXUQDEDLN-VGMNWLOBSA-N 202.367 1.963 30 40 BDEB N#Cc1cn(C2CCCC2)nc1[N+](=O)[O-] 1548918910 PFIWIRJRTMVWDS-UHFFFAOYSA-N 206.205 1.778 30 40 BDEB NC(=S)N/N=C1\CCc2ccccc2C1 5851270 PRPQTKXPDREXDT-JLHYYAGUSA-N 219.313 1.365 30 40 BDEB CNC(=O)O/N=C(/C)c1ccccc1OC 5412605 NDEUCDOGXUCOEU-JYRVWZFOSA-N 222.244 1.775 30 40 BDEB COc1ccc(/C=C/C(=O)/C=C(/O)C(=O)O)cc1 100365803 CCBVIZCVWBKHIQ-SHZZTEDNSA-N 248.234 1.804 30 40 BDEB COc1ccc(/C=N\c2nnc[nH]2)cc1OC 100305852 YBFZQKPVIITBFH-SDQBBNPISA-N 232.243 1.573 30 40 BDEB CC1=NN(c2ccccc2)C(=O)[C@@H]1[N+](=O)[O-] 100037911 SHDODAWQDZOSFQ-SECBINFHSA-N 219.200 1.054 30 40 BDEB C=C(C)CN(CC)C(=O)Cn1ccccc1=O 65539505 IACNWBCJTOPVGY-UHFFFAOYSA-N 234.299 1.273 30 40 BDEB CCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1 217888061 RXKGCLWSCUAROY-UHFFFAOYSA-N 247.250 1.470 30 40 BDEB C=CCN(CC=C)C[C@]1(O)CCCN(CC)C1 41124097 YXVWCHJONQLNJB-AWEZNQCLSA-N 238.375 1.507 30 40 BDEB C#CCOC(=O)c1cc(NC)ccc1N(C)C 226279263 NJUQGJOXKAIPIH-UHFFFAOYSA-N 232.283 1.584 30 40 BDEB C#CCNC(=O)N1CC[C@@H](C(C)(C)C)[C@H](O)C1 95996642 YXNDPRTZOCUMHT-GHMZBOCLSA-N 238.331 1.058 30 40 BDEB C=CCC1([C@@H](C)/C=C\C)C(=O)NC(=O)NC1=O 5080853 GLTRRADIYYHNNJ-HORMHSFOSA-N 236.271 1.127 30 40 BDEB N#Cc1ccccc1CSc1nncn1N 6322942 USGBLOBIRLIHTR-UHFFFAOYSA-N 231.284 1.156 30 40 BDEB C[N+](C)(C)c1ccc(/C(C#N)=N\O)cc1 17024340 VIOVZYCFVUICLE-QBFSEMIESA-O 204.253 1.585 30 40 BDEB C#CCn1/c(=N/C(C)=O)sc2cccc(F)c21 4191706 OSMPZMXMACBHCV-OWBHPGMISA-N 248.282 1.922 30 40 BDEB CCOC(=O)CN[C@@H](C#N)c1ccc(OC)cc1 20173576 SHXUVODMTDTHJU-LBPRGKRZSA-N 248.282 1.413 30 40 BDEB COC(=O)C[N+](C)(C)C/C=C(/C)Cl 1825928 XRZYVSZRECYCCJ-YVMONPNESA-N 206.693 1.378 30 40 BDEB CC1CCC(/N=C2/OCCN2N=O)CC1 104216456 XAYNDEZKEJBNIT-ZHACJKMWSA-N 211.265 1.935 30 40 BDEB N#Cc1ccccc1NC(=O)COC(=O)C1CC1 3271293 DBIOLDOXBWSRFT-UHFFFAOYSA-N 244.250 1.450 30 40 BDEB COc1ccc(C(=O)n2ncc(C#N)c2N)cc1 3290389 WUANWHWUHPZKMS-UHFFFAOYSA-N 242.238 1.034 30 40 BDEB COC(=O)Nc1ccc(CC#N)cc1[N+](=O)[O-] 67350970 SWSTUSZYSQVUKY-UHFFFAOYSA-N 235.199 1.839 30 40 BDEB Cc1cc(C(=O)NCC#N)c2c(C)noc2n1 79333550 DHNZNINOXDIRMO-UHFFFAOYSA-N 230.227 1.093 30 40 BDEB COc1ccc(/C=N\n2cncn2)cc1 35188420 AMQCMWCXOTVWSC-SDQBBNPISA-N 202.217 1.169 30 40 BDEB C=C[C@H](C)OC(=O)c1cc(OC(F)F)n(C)n1 187608220 YQEPKPSDRGTKQU-LURJTMIESA-N 246.213 1.753 30 40 BDEB C=CCn1nnc(-c2cccc(N)c2)n1 225794916 IUQOMVMNEVBNRE-UHFFFAOYSA-N 201.233 1.108 30 40 BDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1ccoc1 96055612 RAGBAWRDLQLOBD-QWHCGFSZSA-N 246.310 1.641 30 40 BDEB CC#CCNC(=O)N[C@H](CC)c1noc(C)n1 97230175 FONFHKXLOBQHNP-SECBINFHSA-N 236.275 1.152 30 40 BDEB C[C@H](/C(=N/O)c1cccc(F)c1)S(C)(=O)=O 96524496 LHYMRSLGFNCQRE-NNWJWWOGSA-N 245.275 1.437 30 40 BDEB N#C[C@@]1(c2ccccc2)CCC(=O)[C@@H](C(=O)O)C1 669371005 MNVAICNAWZPSCR-SMDDNHRTSA-N 243.262 1.902 30 40 BDEB C[C@@H]1CCCCN1CCN=C(N(C)C)N(C)C 69537144 IGYYZUINYBQZKS-GFCCVEGCSA-N 240.395 1.340 30 40 BDEB c1ccc(OC[C@H]2CO2)c(OC[C@@H]2CO2)c1 17126775 NKANYVMWDXJHLE-AOOOYVTPSA-N 222.240 1.242 30 40 BDEB CN(C)c1cc(Cl)nc(N(C)C)c1C#N 19851893 NYYRIEUQPBVZLK-UHFFFAOYSA-N 224.695 1.739 30 40 BDEB O=[N+]([O-])c1cccc(/C=N/c2nnc[nH]2)c1O 6224360 KHRPXHHAQYRBEP-ONNFQVAWSA-N 233.187 1.169 30 40 BDEB C/C=C/C=N/NC(=S)N/N=C/C=C/C 5494776 MOWCKQPGUCYLJS-FPTHMUSISA-N 210.306 1.574 30 40 BDEB C#CCn1c(=O)oc2cc(Cl)ccc21 293652 HNOZILVLYSCKII-UHFFFAOYSA-N 207.616 1.881 30 40 BDEB CC(=O)N[C@H](Cc1ccccc1)/C(C)=N\O 104329435 RRIBAUUKVRHEEJ-OJLMPMFISA-N 220.272 1.584 30 40 BDEB CC(C)[C@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(O)C(=O)[C@@H]12 100644709 KEUDCDGBJILYHA-JYILRKAJSA-N 249.310 1.989 30 40 BDEB C[C@@](C#N)(Cc1ccccc1F)C(=O)O 57494393 WFUABMCQKXFVSY-NSHDSACASA-N 207.204 1.983 30 40 BDEB COCC/N=C(/N)NCc1ccc(C)cc1 58157805 GWVLBRFQWNIQRJ-UHFFFAOYSA-N 221.304 1.046 30 40 BDEB N#Cc1ccc(NCCNc2cnccn2)nc1 36394813 GOJCKIUKFKKKQZ-UHFFFAOYSA-N 240.270 1.267 30 40 BDEB C#CCn1nnnc1-c1ccc(Cl)cc1 8297403 LQJOKKFXWKABQF-UHFFFAOYSA-N 218.647 1.627 30 40 BDEB C=CCNC(=O)COc1cc(C(=O)O)ccc1C 13278003 YULDOIBGQDUWFS-UHFFFAOYSA-N 249.266 1.374 30 40 BDEB N#C[C@H](C1CCCCC1)N1CCNCC1 19273864 FDMCVWUBMGJXKD-GFCCVEGCSA-N 207.321 1.364 30 40 BDEB COc1cc2c(cc1OC)CN(CC#N)CC2 19802889 SXRFKBWAUGWXIS-UHFFFAOYSA-N 232.283 1.585 30 40 BDEB biogenic C[C@@H]1CN(C)CCN1Cc1cc(C#N)ccc1F 89939262 QTHVWFGPVDSLSK-LLVKDONJSA-N 247.317 1.833 30 40 BDEB CCOCCCN/C(=N\C)NC1CCCCC1 72271894 OBESVGQCOJNBIF-UHFFFAOYSA-N 241.379 1.911 30 40 BDEB CC(C)Cn1ncnc1Cn1ccnc1C#N 94939813 LACARJBUWSBNAL-UHFFFAOYSA-N 230.275 1.051 30 40 BDEB O=C(C#Cc1ccc2c(c1)OCO2)N1CCCC1 89800330 YGKBSLZPSKXSKO-UHFFFAOYSA-N 243.262 1.389 30 40 BDEB CCn1nc(Cc2ccccc2)c(C#N)c1N 225829852 QVYGRMTUTQTGDA-UHFFFAOYSA-N 226.283 1.948 30 40 BDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)C(C)(C)C=C[C@@]2(C)O 245229018 LDQHXLKFDJPKID-IMSIIYSGSA-N 249.310 1.121 30 40 BDEB CCc1cccnc1C(=O)N[C@@H](C)CC#N 270923611 DQWBJDHILVDVFG-VIFPVBQESA-N 217.272 1.676 30 40 BDEB C#CCNC(=O)N(C)Cc1csc(C)n1 49396848 NVBSTSQPVCKSNT-UHFFFAOYSA-N 223.301 1.226 30 40 BDEB CN(C)c1ccc(-c2noc(N)c2C#N)cc1 84018410 JUNLZLYTJKRQJI-UHFFFAOYSA-N 228.255 1.861 30 40 BDEB C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@](C)(O)C=CC2(C)C 5016618 LDQHXLKFDJPKID-GPCCPHFNSA-N 249.310 1.121 30 40 BDEB CN1CCC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 169973574 LVMQRIWLHIRTOM-DHZHZOJOSA-N 246.266 1.883 30 40 BDEB CC(=O)C1=C(C)O[C@]2(O)c3ccccc3C[C@@]12O 4551427 QKHMUNCINCWECS-ZIAGYGMSSA-N 246.262 1.012 30 40 BDEB C=CCn1nnc(NC(=O)CCCCC)n1 10010754 ALJMWYJTSIUEJK-UHFFFAOYSA-N 223.280 1.378 30 40 BDEB N/N=C1/c2ccccc2-c2cccc(N)c21 104102099 RXPWQFKMLVAMJE-SSZFMOIBSA-N 209.252 1.960 30 40 BDEB Cc1ccc(/C=N/n2cnnc2)c(C)c1 3255229 VJBIQPARUGFONL-MKMNVTDBSA-N 200.245 1.777 30 40 BDEB C=CCn1nnnc1Sc1ccc(C#N)cn1 48893865 AZZNSMAQAVYIOH-UHFFFAOYSA-N 244.283 1.277 30 40 BDEB C#CCOc1cc(OCC#C)cc(C(=O)OC)c1 6640387 LTVUCTGIMYZCJU-UHFFFAOYSA-N 244.246 1.497 30 40 BDEB C=CCN1C(=O)[C@](O)(CC(C)=O)c2ccccc21 4987767 KJGQWNWZTRSKJE-AWEZNQCLSA-N 245.278 1.386 30 40 BDEB C#Cc1cccc(NC(=O)c2ccc(O)nn2)c1 71827727 NHUFPQDFQQOLEA-UHFFFAOYSA-N 239.234 1.416 30 40 BDEB CCC(CC)[C@H]1CCN(/C(=N/C)NC)C1 97011759 AYFBQHOBZUZYCX-NSHDSACASA-N 211.353 1.950 30 40 BDEB C=CCNC(=O)N(C)OCc1ccccc1 95467187 MZLFDBSENMFAIN-UHFFFAOYSA-N 220.272 1.946 30 40 BDEB C=CCNC(=O)CCc1c(C)nn(CC)c1C 72240504 XNLNNVODRJZMAP-UHFFFAOYSA-N 235.331 1.755 30 40 BDEB Cc1ccc(Cn2ncc(C#N)c2N)cc1 35412616 YOVGAQYPQURZFX-UHFFFAOYSA-N 212.256 1.694 30 40 BDEB CC#CCCCC(=O)Nc1nccc(C)n1 194649243 RXFGZSLOKVJKFK-UHFFFAOYSA-N 217.272 1.917 30 40 BDEB C=CCNC(=O)c1cn(-c2ccc(F)cc2)cn1 226752934 KNLDINJQLPHUJX-UHFFFAOYSA-N 245.257 1.927 30 40 BDEB C=CCN1CCN(c2nccs2)[C@H](C)C1 95949274 ISNMZKTZHHEWRG-SNVBAGLBSA-N 223.345 1.840 30 40 BDEB CS(=O)(=O)O[C@@H]1CCOC2(CCCC2)C1 74942336 NQFHSSUAQITMPO-SECBINFHSA-N 234.317 1.454 30 40 BDEB CC(=O)OCC(=O)Nc1ccccc1C#N 114082 XETGHMHCLNQOME-UHFFFAOYSA-N 218.212 1.060 30 40 BDEB CCOc1ccc(S(=O)(=O)OCC)cc1 1592374 VJLBPGRPPNFBNH-UHFFFAOYSA-N 230.285 1.811 30 40 BDEB CC(=O)Nc1ccc(NC(=O)/C=N/O)cc1 262257 UWGIQYMFZUSNKO-IZZDOVSWSA-N 221.216 1.044 30 40 BDEB CC1(C)NC(=O)N(c2cccc(C#N)c2)C1=O 40911490 PNJNHUUNDQZVQQ-UHFFFAOYSA-N 229.239 1.393 30 40 BDEB in-vitro COc1cccc(N/C(N)=N/C2CC2)c1 52069750 MGNUKXBQENSKFU-UHFFFAOYSA-N 205.261 1.584 30 40 BDEB Cc1c(C#N)c2ccccc2n1CC(N)=O 555496 FGTSANIEIIPRPY-UHFFFAOYSA-N 213.240 1.307 30 40 BDEB COc1ccc(N2N=C(C)/C(=N\O)C2=O)cc1 103027785 XYKRICTWNWOLIA-JLHYYAGUSA-N 233.227 1.248 30 40 BDEB N#Cc1cccc(C(=O)NCc2cccnc2)c1 22148515 CYAKEVDKUSKXRV-UHFFFAOYSA-N 237.262 1.883 30 40 BDEB CCOC(=O)C#Cc1ccc(OC)cc1 39191312 MVDSJVWPODRSJW-UHFFFAOYSA-N 204.225 1.610 30 40 BDEB COc1ccc(NC(=O)C(C)(C)OC)cc1C#N 225789236 LHTWUNZWJSPFMH-UHFFFAOYSA-N 248.282 1.930 30 40 BDEB CCOC(=O)[C@@]1(CC)O[C@]1(C)COC 86166111 DYFDARGEFKGRMW-NXEZZACHSA-N 202.250 1.134 30 40 BDEB CN1CCCN(c2cccc(C#N)n2)CC1 80116818 POAKDUGTIPXEQW-UHFFFAOYSA-N 216.288 1.095 30 40 BDEB CN(c1ccc(CC#N)cc1)S(C)(=O)=O 226106047 MUTTWEGLOUDKFU-UHFFFAOYSA-N 224.285 1.148 30 40 BDEB CC(C)N(CC#N)Cc1cccc(C(N)=O)c1 96467165 VCMRHPQLHAMTGJ-UHFFFAOYSA-N 231.299 1.519 30 40 BDEB Cc1cc(C)c(C#N)c(N(C)Cc2ncc[nH]2)n1 582821738 IAYLCMCFLLMIQW-UHFFFAOYSA-N 241.298 1.930 30 40 BDEB Cc1cc(/N=C/c2ccco2)c(=O)[nH]n1 5296456 GMRAWAUBSGVBTF-IZZDOVSWSA-N 203.201 1.422 30 40 BDEB Cc1cc(C)n(/N=C\c2ccco2)c(=O)c1C#N 4578640 DWVOZJJPKRMKDG-NVNXTCNLSA-N 241.250 1.812 30 40 BDEB C=CCNC(=O)c1cnn(Cc2ccccc2)c1 8074916 BYNLVAWAJVABMF-UHFFFAOYSA-N 241.294 1.847 30 40 BDEB Cc1ccsc1CNC(=O)CSCC#N 40090296 NTXRRKOJAPAJOF-UHFFFAOYSA-N 240.353 1.930 30 40 BDEB C=CCNC(=O)Nc1ncc([N+](=O)[O-])s1 4336547 APJDCCZXZXKXNM-UHFFFAOYSA-N 228.233 1.359 30 40 BDEB O=C(/C=C\c1ccco1)C1C(=O)CCC1=O 104233141 CLJPXFKAMUGLIG-ARJAWSKDSA-N 218.208 1.410 30 40 BDEB C=C(C)CN(CC)C(=O)CN1CCSCC1 47986967 XUBKSHPUMYPLOG-UHFFFAOYSA-N 242.388 1.460 30 40 BDEB C#Cc1cccc(NC(=O)[C@@H]2CCCO2)c1 12894364 LLNBMOVZAZHQKR-LBPRGKRZSA-N 215.252 1.785 30 40 BDEB N#Cc1cccc(CN2CCC(O)CC2)c1 12905159 YNJNHBRCZOTORQ-UHFFFAOYSA-N 216.284 1.515 30 40 BDEB N#CCSc1nc(-c2ccccc2)cn1N 4251983 UQKRYSDINPNFSI-UHFFFAOYSA-N 230.296 1.880 30 40 BDEB C/N=C(\NC)NC[C@@H]1CCN(c2ccccc2)C1 65433761 XSEHITNGZHNMBX-LBPRGKRZSA-N 246.358 1.308 30 40 BDEB CO[C@H](C)/C(O)=N/c1nc(C2CCC2)n[nH]1 97376646 OEKZYPKSCNTREI-ZCFIWIBFSA-N 224.264 1.695 30 40 BDEB ON=Cc1ccc(I)o1 254703815 QNVJIYRXICPKAZ-UHFFFAOYSA-N 236.996 1.692 30 40 BDEB CCO/C=N/c1c(N)ncnc1Cl 17324146 FDHNXWCDXLCLDF-UUILKARUSA-N 200.629 1.409 30 40 BDEB Cc1nc(C(=O)Nc2nncs2)ccc1C#N 36391385 ZRHPDLTXKIRTTN-UHFFFAOYSA-N 245.267 1.366 30 40 BDEB C[C@H]1CN(C(=O)Nc2ccc(C#N)cc2)CCO1 36397702 ZEEKYZAFACJPGI-JTQLQIEISA-N 245.282 1.811 30 40 BDEB N#Cc1ccncc1N1C[C@H]2CCC[C@]2(CO)C1 1888844042 DDDNTWZRUFLBBM-TZMCWYRMSA-N 243.310 1.552 30 40 BDEB N#CC1(NC(=O)c2ccccc2)CCC1 68592048 LLAQLGZLXTVCPA-UHFFFAOYSA-N 200.241 1.863 30 40 BDEB in-vitro N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H]1CO 42434701 ZGADOCUZOPCKGV-LLVKDONJSA-N 247.254 1.428 30 40 BDEB C=C(C)CNC(=S)N1CCC(C#N)CC1 57818261 SZHIFKCLSGLIGA-UHFFFAOYSA-N 223.345 1.673 30 40 BDEB CS[C@@H](C)CCN/C(N)=N/C[C@H]1CCCO1 65503022 NLAJHTVJBGMMOL-VHSXEESVSA-N 245.392 1.211 30 40 BDEB CC[C@H](C)S(=O)(=O)/N=C(\O)c1cscn1 97107174 SQPCINJOTXPVTJ-LURJTMIESA-N 248.329 1.576 30 40 BDEB CCc1cc(CNc2nccnc2C#N)[nH]n1 79002809 ZSDLLQYGBNMKNA-UHFFFAOYSA-N 228.259 1.246 30 40 BDEB CN(C[C@@H]1CCOC1)c1cc(C#N)ccn1 283765353 NSPPBMCROKFJKY-NSHDSACASA-N 217.272 1.426 30 40 BDEB Cc1ccnc2c(C(=O)NO)cccc12 82769614 IIAMOZQQWCHCGF-UHFFFAOYSA-N 202.213 1.662 30 40 BDEB N#Cc1ccc(CNC2CCNCC2)cc1 96319910 AZBGVRNHHPPTKZ-UHFFFAOYSA-N 215.300 1.400 30 40 BDEB N#Cc1ccnc(N2CCC(F)(F)CC2)n1 404760487 BVKRQBMEUPFNHE-UHFFFAOYSA-N 224.214 1.584 30 40 BDEB Cc1cnc(NC[C@@H](C)C#N)c([N+](=O)[O-])c1 96449422 KQFWNNYZYDFAKJ-QMMMGPOBSA-N 220.232 1.870 30 40 BDEB O=C(c1[nH]ncc1-c1ccccc1)[C@H]1CO1 13143375 PLRHAFUEBURSIK-SNVBAGLBSA-N 214.224 1.658 30 40 BDEB N#Cc1nc2c(nc1C#N)-c1ccccc1/C2=N\O 102415195 BZMDRVFGCPWHPO-LDADJPATSA-N 247.217 1.427 30 40 BDEB COc1ccc(NC(=S)/N=C/N(C)C)cc1 100324557 JZDCGMBBTHTISE-XYOKQWHBSA-N 237.328 1.982 30 40 BDEB COCCOC(=O)c1sc(N)c(C#N)c1C 4720908 XVHVVVPMLFCKAK-UHFFFAOYSA-N 240.284 1.314 30 40 BDEB C=CCOC(=O)c1cnc2nc(CC)nn2c1C 9926677 GWRUIRZYSLJQGK-UHFFFAOYSA-N 246.270 1.338 30 40 BDEB C/C(=N/N)C1C(=O)c2ccccc2C1=O 104192124 IARSNZAFJCSLSV-MLPAPPSSSA-N 202.213 1.016 30 40 BDEB CC(C)=C[C@H]1[C@@H](C(=O)/N=C2/N=C(O)CN2)C1(C)C 58191404 RESBPZBUARXFPS-WPRPVWTQSA-N 249.314 1.667 30 40 BDEB CC1CC(=O)C(=C2NCCS2)C(=O)C1 20800908 AJMYTHQSRCECAM-UHFFFAOYSA-N 211.286 1.103 30 40 BDEB Cc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 12818582 WZVCSUINMGGQQH-UHFFFAOYSA-N 226.239 1.341 30 40 BDEB C#CCN1CCSc2sccc2C1=O 4013698 OHWDWVVLWHOOKB-UHFFFAOYSA-N 223.322 1.929 30 40 BDEB C=CCNS(=O)(=O)c1ccc(Cl)s1 4687158 GOGGLYNBZYSKPY-UHFFFAOYSA-N 237.733 1.866 30 40 BDEB N#Cc1ccccc1CN(C(=O)CN)C1CC1 79420248 OAPMBZBGCWXCQV-UHFFFAOYSA-N 229.283 1.008 30 40 BDEB O=C(NC[C@H]1CO1)c1ccc(F)cc1F 95096905 YKACWJGVRTUBQP-ZETCQYMHSA-N 213.183 1.093 30 40 BDEB CC(C)[C@@H](CO)NCC#Cc1ccc(F)cc1 97094669 NKEHFMBSKXMBCW-CQSZACIVSA-N 235.302 1.784 30 40 BDEB N#Cc1nccnc1N1Cc2ccccc2C1 54379464 COYWJMBZQKRUNC-UHFFFAOYSA-N 222.251 1.868 30 40 BDEB CC#CCNC1(C(=O)NCC2CC2)CCCC1 84670777 PIFXMRYGQADRLQ-UHFFFAOYSA-N 234.343 1.438 30 40 BDEB COC(=O)CN/C=C\C(=O)c1ccc(F)cc1 5939942 BZYYCNRCSOZPLC-SREVYHEPSA-N 237.230 1.285 30 40 BDEB COc1ccc(C[C@H](C#N)C(=O)O)cc1OC 16697632 KKZDZTIKRNEPQG-SECBINFHSA-N 235.239 1.471 30 40 BDEB CC1(C)OB(c2ccncc2C=O)OC1(C)C 169969342 QYYPSQCYZQLFIL-UHFFFAOYSA-N 233.076 1.193 30 40 BDEB CCCn1c[n+](CC(=O)OCC)c2ccccc21 5567993 LDRQAXSWQXKAEH-UHFFFAOYSA-N 247.318 1.902 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@H](CO)C1 1857794262 PFLWCKNZCMFMGY-ZJUUUORDSA-N 240.303 1.375 30 40 BDEB CN(Cc1ccc(C#N)cc1)c1ncccn1 45933391 PMWQRSDBYZAINB-UHFFFAOYSA-N 224.267 1.985 30 40 BDEB N#C[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1 11893935 KUSGKIQECFLDNO-SNVBAGLBSA-N 218.231 1.698 30 40 BDEB CC1=C[C@@]2(C=CC1=O)CC(C)(C)N/C2=C/C(N)=O 108122491 VDBXMPKPMDHBPE-MUAYPFOZSA-N 246.310 1.199 30 40 BDEB COc1ccc(/C=C/C(=O)NO)c(OC)c1 12583734 GAEIKTPTDIOESI-GQCTYLIASA-N 223.228 1.222 30 40 BDEB N#CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1 3329345 XHBCBFSVQLTWDV-SNAWJCMRSA-N 232.195 1.675 30 40 BDEB CN(C)/C=N/C(=O)c1ccc(-n2ccnc2)cc1 4002548 LHDHUNJWDQJWBU-XNTDXEJSSA-N 242.282 1.602 30 40 BDEB C/C(=N\O)c1cc2cc([N+](=O)[O-])ccc2oc1=O 4551123 WVZLURDRTWPBOB-WUXMJOGZSA-N 248.194 1.899 30 40 BDEB C=CCNC(=O)Cc1ccc(OC)c(OC)c1 4739956 KTTPTZYEJHTOBO-UHFFFAOYSA-N 235.283 1.549 30 40 BDEB CCc1nc(N)nc(CC(C)C)c1C#N 223696963 JLHDDQIBLKJFJZ-UHFFFAOYSA-N 204.277 1.691 30 40 BDEB COc1cccc(Cn2cccc(C#N)c2=O)c1 96496129 YBMIZWHAGCMMHF-UHFFFAOYSA-N 240.262 1.777 30 40 BDEB N#Cc1cc(F)ccc1CN1CC[C@@H](O)C1 70849712 CORIOMUKRBIBSL-GFCCVEGCSA-N 220.247 1.264 30 40 BDEB O=CC(C=O)c1cccc(Br)c1 100000532 VTBBNWPPNCLEMB-UHFFFAOYSA-N 227.057 1.931 30 40 BDEB in-vitro O=C1[C@H]2CCCC3CCC[C@@H](C(=O)N1O)C32 12403062 QFTIVHUUCAVAQP-XWJSGITJSA-N 223.272 1.577 30 40 BDEB N#CCn1ncc(Cl)c(Cl)c1=O 3464825 AXEYWCMUHUBCRH-UHFFFAOYSA-N 204.016 1.074 30 40 BDEB CCOC(=O)C(=O)/C=C1/C=Nc2ccccc2N1 104187624 PXDGRKQHYRKIJY-CLFYSBASSA-N 244.250 1.831 30 40 BDEB CCOC(=O)c1nccc(N(C)C)c1C#N 43827524 HALXYCDNIMLBCR-UHFFFAOYSA-N 219.244 1.196 30 40 BDEB C/C(=N\[C@@H](C)CN)c1cc2ccccc2oc1=O 68601477 WIPQPVVKYRRTJB-RKMZRFOKSA-N 244.294 1.949 30 40 BDEB C#CCN(C)CC(=O)Nc1cccc(F)c1 10030523 YGPRTAWAFIVHSW-UHFFFAOYSA-N 220.247 1.329 30 40 BDEB C/C(=N/Nc1nc(=O)c(C)n[nH]1)c1ccccc1 16719259 GDHSILRQLDZEFD-ZSOIEALJSA-N 243.270 1.309 30 40 BDEB C=CCCc1csc(CCNC(C)=O)n1 90065629 QGHJGIRVQRYETH-UHFFFAOYSA-N 224.329 1.940 30 40 BDEB CN[C@@H](C#N)Cc1ccc(OC)c(OC)c1 19890562 SGTNFUAYDJGNEP-SNVBAGLBSA-N 220.272 1.358 30 40 BDEB CCN(CC#N)C(=O)[C@@H](C)OCCC(C)C 124144875 BKCCLJHUOILFFG-LLVKDONJSA-N 226.320 1.810 30 40 BDEB COC(=O)[C@H](C#N)c1ccccc1OC 49813011 HAOKNAQJXDIMBW-SECBINFHSA-N 205.213 1.475 30 40 BDEB Cc1ccc(S(=O)(=O)OC2CN(C)C2)cc1 91304492 ABIAJRRZIOWXLH-UHFFFAOYSA-N 241.312 1.014 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@H]2O[C@@]2(C)C1 242495714 GNJVAMYHVWGBGS-KWQFWETISA-N 213.277 1.785 30 40 BDEB Cc1nn(-c2ccc(F)nc2)c(N)c1C#N 604941607 WXAVAQKDPBSPQN-UHFFFAOYSA-N 217.207 1.169 30 40 BDEB C[C@H](OC[C@H]1CO1)[C@H]1COc2ccccc2O1 257352243 JZEPVDSEIKKIGE-OUJBWJOFSA-N 236.267 1.630 30 40 BDEB CCNC(=NCc1ncccc1F)NCC 97229517 JSEIQGWMOTZCMP-UHFFFAOYSA-N 224.283 1.296 30 40 BDEB N#Cc1ccc(C(=O)N2CCC(=O)CC2)cc1 2527221 ZEWMUOQEPSDMTH-UHFFFAOYSA-N 228.251 1.363 30 40 BDEB in-vitro C#CCNC(=O)Nc1c[nH]c2ccccc2c1=O 13565864 QEPRJEYAXFPGBC-UHFFFAOYSA-N 241.250 1.283 30 40 BDEB COc1ccc(C[C@H](C#N)C(=O)O)c(OC)c1 19730257 LASCFJMMMNJZQW-SECBINFHSA-N 235.239 1.471 30 40 BDEB CC(=C/c1ccccc1)/C=N/N=C(N)N 5411929 JWXAGPNSDZBUAD-JIAHQVGESA-N 202.261 1.349 30 40 BDEB C[C@H](Oc1ccccc1/C=N\O)C1=NCCN1 100557721 JDVBCCBWSXJBJH-AVPSXBMNSA-N 233.271 1.264 30 40 BDEB C=CCn1cnnc1S[C@H]1C[C@H](C)OC1=O 40462957 KLKRSDPUHWDFSV-YUMQZZPRSA-N 239.300 1.260 30 40 BDEB N#CCNC(=O)CCn1ccc2ccccc21 69520273 MRWQEBDLHCJZTR-UHFFFAOYSA-N 227.267 1.671 30 40 BDEB C=C(C)C(=O)OCCOCCOCCOCC 2571953 RBFPEAGEJJSYCX-UHFFFAOYSA-N 246.303 1.175 30 40 BDEB Cc1ccc(/C(=N/N=C(N)N)C2CC2)c(C)c1 6522291 KOIGDSKUBYIUIG-FOWTUZBSSA-N 230.315 1.691 30 40 BDEB Cc1nn(-c2ccccc2)cc1/C=N/O 2657830 QGCDVEIJLHRKMG-KPKJPENVSA-N 201.229 1.989 30 40 BDEB N/N=C1/c2ccccc2-c2cc(N)ccc21 104102103 HYFLPYJTZWRAFI-SSZFMOIBSA-N 209.252 1.960 30 40 BDEB CN(C)/C=N/C1=CC=CC2=NS[N][C@@H]12 409415854 JHUBEAULIJVGDY-CMWXKVOJSA-N 207.282 1.021 30 40 BDEB CC1(C)OC(=O)C(=NNc2ccccc2)C(=O)O1 8686683 JSNXCUKEWKLJLX-UHFFFAOYSA-N 248.238 1.291 30 40 BDEB biogenic C#CCNC(=O)N[C@@H]1CCC[C@@H](SCC)C1 96452305 ZJOPDTHOENJLOK-GHMZBOCLSA-N 240.372 1.983 30 40 BDEB N#Cc1c(N)[nH]c2cc([N+](=O)[O-])ccc12 9575913 CTRHEWVKEPPYDG-UHFFFAOYSA-N 202.173 1.530 30 40 BDEB C#CCCNC(=O)NCc1ccccc1 70640793 OKQKREZKABGDPS-UHFFFAOYSA-N 202.257 1.509 30 40 BDEB COC(=O)CC(=O)/C=C\c1ccc(F)cc1 45328531 CCOOSUHKOAJBDD-DAXSKMNVSA-N 222.215 1.971 30 40 BDEB C=C(C)C1=NN[C@H]2CC(C)(C)CC(=O)[C@@H]12 228930178 PRTIATIGSHEICH-WPRPVWTQSA-N 206.289 1.896 30 40 BDEB Cc1cc(C)n(C[C@@H](C#N)CCC#N)n1 191385199 KIXYIIJZYOQDFH-LLVKDONJSA-N 202.261 1.944 30 40 BDEB CN(CCO)c1c(Cl)cccc1C#N 89346277 AVSDYZHFDKRUBP-UHFFFAOYSA-N 210.664 1.640 30 40 BDEB Cc1cc(C(F)(F)F)c(C#N)c(C(=O)O)n1 95929115 KVPKECSKFQLWAY-UHFFFAOYSA-N 230.145 1.979 30 40 BDEB C[C@H]1C/C(=N\N(C)C)C(C#N)(C#N)C1(C#N)C#N 4764411 ARQPVZOOZHAUMO-LHEXSIKESA-N 240.270 1.011 30 40 BDEB N#Cc1ccc(F)c(CN2CCC(CO)CC2)c1 36720954 SOODMUUCJWXCGM-UHFFFAOYSA-N 248.301 1.902 30 40 BDEB CC(=O)O[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12 100941479 INYGWUFTISSLHX-MEOGSXJOSA-N 208.257 1.361 30 40 BDEB CCCCCCCCN[C@H](CC(=O)O)C(=O)O 100055221 WLNJJLYIPFNOEJ-SNVBAGLBSA-N 245.319 1.864 30 40 BDEB C=CCN1CN(Cc2ccco2)CN=C1S 20189445 FRSBTSJFGMLFIB-UHFFFAOYSA-N 237.328 1.784 30 40 BDEB N#CC1(NC(=O)c2ccc3c(c2)CCO3)CCC1 58156162 XTDOUEZHVHGXJW-UHFFFAOYSA-N 242.278 1.798 30 40 BDEB CC(=O)O[C@H]1CC[C@H]2O[C@H]2CC[C@H]1OC(C)=O 17146137 DDOPOVHQTMCWBV-IWDIQUIJSA-N 242.271 1.191 30 40 BDEB C=CCCC(=O)Nc1cncnc1-n1cccn1 96494836 IYVYBBZYBRUMMY-UHFFFAOYSA-N 243.270 1.567 30 40 BDEB C=CCN(CCO)c1ccc([N+](=O)[O-])c(C#N)c1 97144969 CTDSWQTYMIWEEK-UHFFFAOYSA-N 247.254 1.451 30 40 BDEB C#CCN1CCN(CC#C)[C@@H](CCC)C1 95413951 NSUKIMSOOWRNST-ZDUSSCGKSA-N 204.317 1.039 30 40 BDEB CC/N=C(/NCCN(C)C1CC1)NCC(C)C 73278493 RXMNFXIXXLGNFU-UHFFFAOYSA-N 240.395 1.292 30 40 BDEB CN(CC#N)S(=O)(=O)c1cccc(F)c1F 95995644 DKGYTPSEBUQFEZ-UHFFFAOYSA-N 246.238 1.109 30 40 BDEB N#Cc1ccc(CNC[C@@H]2CCCCN2)cc1 79439451 XIMUZRNOFVPENI-AWEZNQCLSA-N 229.327 1.790 30 40 BDEB CCCOCc1ccccc1CN=C(NC)NC 195529789 KHFGWWSYJOKOLG-UHFFFAOYSA-N 249.358 1.908 30 40 BDEB C[C@@H]1CCCN(CCC/N=C(/N)NC2CC2)C1 225528524 PFELNKPOEPKHJH-LLVKDONJSA-N 238.379 1.175 30 40 BDEB N#Cc1ccc(N2CCSC2)c([N+](=O)[O-])c1 69568818 OBOJBPRSWJBDCO-UHFFFAOYSA-N 235.268 1.977 30 40 BDEB CCOC(=O)[C@H](C#N)c1nccnc1Cl 5857224 OAFKXQPCHFJKPC-ZCFIWIBFSA-N 225.635 1.300 30 40 BDEB C[C@H](O/N=C/c1cccc([N+](=O)[O-])c1)C(=O)O 17186363 RIQFULUXUCSLCO-KEXZDQNZSA-N 238.199 1.418 30 40 BDEB C[N+]1(CC(=O)c2ccccc2)CCOCC1 1668338 AVLJTUHGUQUDJI-UHFFFAOYSA-N 220.292 1.346 30 40 BDEB COc1ccccc1-c1cnc(N)c(C#N)n1 1769585 LNWBWNCPOJZIEF-UHFFFAOYSA-N 226.239 1.606 30 40 BDEB C#CCN(C)CCOc1ccccc1F 53421111 QOBCUPBBECGBQR-UHFFFAOYSA-N 207.248 1.770 30 40 BDEB N#Cc1cccnc1N1CCCSCC1 42294619 MLGLDGJEMYVNRA-UHFFFAOYSA-N 219.313 1.897 30 40 BDEB CC(C)(C)OC(=O)N1CC(CCC=O)C1 107453233 OPVVVGHQJJKOOO-UHFFFAOYSA-N 213.277 1.832 30 40 BDEB C#CCNC(=O)COc1ccc(C#N)cc1Cl 7857863 GHVWYVSMRCXHJK-UHFFFAOYSA-N 248.669 1.340 30 40 BDEB CCOC(=O)/C(O)=C/C(=O)c1cccs1 4262644 ADGYUYIYYMFEES-VURMDHGXSA-N 226.253 1.936 30 40 BDEB N#Cc1ncn(-c2ccccc2[N+](=O)[O-])n1 14272029 QQTZJCBURKBCIK-UHFFFAOYSA-N 215.172 1.047 30 40 BDEB in-vitro C=CCNC(=O)CCC(=O)NC1CCCCC1 4600459 AXPRYLKKRYSTMJ-UHFFFAOYSA-N 238.331 1.518 30 40 BDEB C=C(C)CN1CCN(C[C@@H](C)O)[C@H](CC)C1 72267417 WABYGVUMEMDYQB-CHWSQXEVSA-N 226.364 1.340 30 40 BDEB Cn1cc(C#N)cc1C(=O)OCc1cncs1 97050215 LIOZEWDXNOSKDC-UHFFFAOYSA-N 247.279 1.710 30 40 BDEB O=C1CN[C@@H](c2ccc(Cl)cc2)N1O 31672350 FENHTBUIOQWPRM-SECBINFHSA-N 212.636 1.160 30 40 BDEB C=CCC[C@H](O)CN1CCCSCC1 89985360 QIRGEAVDTBVRIL-NSHDSACASA-N 215.362 1.752 30 40 BDEB C#CCN(CC#CC)C(=O)Nc1cccnc1 96441337 DYNWWVWQRBECAE-UHFFFAOYSA-N 227.267 1.572 30 40 BDEB C=CCN1CCOC[C@@H]1c1[nH]ncc1C 257256969 KNPABKBXJWRCLJ-SNVBAGLBSA-N 207.277 1.277 30 40 BDEB C#CCS/C(N)=N/N=C\c1ccc(F)cc1 12350088 QVFFXHHDTZNEEE-ZSOIEALJSA-N 235.287 1.841 30 40 BDEB C[C@@H]1S/C(=N/N=C\c2ccccc2)NC1=O 12495671 KQHCKZOYLGMBLE-VQLBTBKJSA-N 233.296 1.628 30 40 BDEB C=C[C@@](C)(C#CCN1CCCC1)OC(C)=O 16321604 QSIKXVKAWPDWOA-ZDUSSCGKSA-N 221.300 1.593 30 40 BDEB COc1ccccc1[C@@H](C#N)N1CCOCC1 19934291 WMTIBMMUBUEJJQ-GFCCVEGCSA-N 232.283 1.592 30 40 BDEB N#CCC(=O)NCCOc1ccc(Cl)cc1 5675072 BXXQCNUJWIECOE-UHFFFAOYSA-N 238.674 1.749 30 40 BDEB C=CCN1CCC[C@]12CCCN(C(C)=O)C2 2055773069 RCTSOLIBRWQECZ-ZDUSSCGKSA-N 222.332 1.649 30 40 BDEB CC(=O)/C=C1/Nc2ccc(C)cc2OC1=O 100224717 JJYIVTWOQGLZMQ-UXBLZVDNSA-N 217.224 1.799 30 40 BDEB CC[C@@H](C)OS(=O)(=O)c1cccc(N)c1 20155342 XUHYVKCTVIRIJP-MRVPVSSYSA-N 229.301 1.773 30 40 BDEB Cc1cccc(-c2c(C#N)cnc3ncnn23)c1 33586 RBIPFXRURGCSEI-UHFFFAOYSA-N 235.250 1.971 30 40 BDEB COC(=O)c1nn(-c2ccccc2)cc1C#N 386423 ICSOFHZOVKMVRB-UHFFFAOYSA-N 227.223 1.531 30 40 BDEB CCOC(=O)C[n+]1cccc2ccccc21 3168163 SBEHSVYFBXGMSZ-UHFFFAOYSA-N 216.260 1.690 30 40 BDEB C#CCNC(=O)CCc1cc(OC)cc(OC)c1 21903485 DKVCXVLMPMBHGY-UHFFFAOYSA-N 247.294 1.386 30 40 BDEB Cc1nnc(N2CCCCC2)c(C#N)c1C 24052478 PIZXZNIYRFFSJZ-UHFFFAOYSA-N 216.288 1.955 30 40 BDEB CCOc1cc(C#N)ccc1O[C@H](C)C(=O)O 12954419 OUZNVOXZHXJSLE-MRVPVSSYSA-N 235.239 1.809 30 40 BDEB COCCOCC(=O)Nc1sccc1C#N 69415205 LPMLYEMCWDSHDH-UHFFFAOYSA-N 240.284 1.221 30 40 BDEB Cc1ccc(CN/C(N)=N/C[C@@H]2CCCO2)cc1 69508545 ZMWDMFLOQJWQKN-ZDUSSCGKSA-N 247.342 1.578 30 40 BDEB COc1cc(/C(C)=N\n2cnnc2)ccc1O 18137881 LELONAQBDZFHES-ZSOIEALJSA-N 232.243 1.265 30 40 BDEB N#Cc1cccc(CN2CCCC2=O)c1 19484473 DGWXVKOHAAHEIH-UHFFFAOYSA-N 200.241 1.681 30 40 BDEB in-vitro COc1cc(CC#N)c(OC)c2c1OCO2 34929171 IOBXWHOSUNTHIF-UHFFFAOYSA-N 221.212 1.499 30 40 BDEB C=CCOc1ccc(-c2nnc(N)o2)cc1 43830198 KGWCZVJVBCFRTN-UHFFFAOYSA-N 217.228 1.884 30 40 BDEB O=C(NC[C@@H]1CO1)c1cc(F)ccc1F 95097017 XDWSCEAKYDGJAW-SSDOTTSWSA-N 213.183 1.093 30 40 BDEB C=C[C@@H](O)[C@H](n1cncn1)C1(Cl)CC1 255187599 FOIRZRUXFQPCRJ-SFYZADRCSA-N 213.668 1.138 30 40 BDEB CCOc1ccccc1/C(O)=N/CC(=O)O 82059601 OOWLKCOFLNMDFW-UHFFFAOYSA-N 223.228 1.475 30 40 BDEB in-vitro N#Cc1ccc(S(=O)(=O)O)c2ccccc12 1719015 WVANBSNWXQURMW-UHFFFAOYSA-N 233.248 1.958 30 40 BDEB N#CC1CCN(c2ncc(F)cn2)CC1 253402230 OBLWIJOFANERPC-UHFFFAOYSA-N 206.224 1.356 30 40 BDEB CC(=O)NCCC(=O)Nc1ccc(C#N)cc1 21052046 CLBWXSYGVZAQAG-UHFFFAOYSA-N 231.255 1.023 30 40 BDEB N#CCSCC(=O)Nc1ccc(C#N)cc1 40513006 KMHMHXCJJJYRNT-UHFFFAOYSA-N 231.280 1.754 30 40 BDEB C#CCNC(=O)c1ccc(Cn2cccn2)cc1 44894049 NVKUHBBQDONQPO-UHFFFAOYSA-N 239.278 1.294 30 40 BDEB Cc1ccc2nc(/C(C#N)=N/O)[nH]c2c1 13130099 IPEUWXJGNKVUTC-NTEUORMPSA-N 200.201 1.573 30 40 BDEB CCOC(=O)c1cnc(/N=C/N(C)C)s1 18085059 TZFNNSZFCMQSGT-IZZDOVSWSA-N 227.289 1.541 30 40 BDEB C=CC/N=C(\N)NCc1ccc2c(c1)OCO2 65520013 ZDZYNYOTWWUQBB-UHFFFAOYSA-N 233.271 1.006 30 40 BDEB CN1CC[C@@H](Nc2ccc(Cl)c(C#N)c2)C1=O 81084671 MPLBQHLTMZWGOV-LLVKDONJSA-N 249.701 1.854 30 40 BDEB Cc1cccn2cc(CC(=O)N[C@@H](C)C#N)nc12 96403268 WGDFILKKOAGKIQ-JTQLQIEISA-N 242.282 1.214 30 40 BDEB C[C@H]1CC(=O)NCCN1c1cccc(F)c1C#N 71889417 JKCPMKJECKVTKT-VIFPVBQESA-N 247.273 1.412 30 40 BDEB CCCNC(=O)CCCC(=O)O[C@H](C#N)CC 84711238 XVFNVCZRCXRIEB-JTQLQIEISA-N 240.303 1.528 30 40 BDEB Cc1cc(S(=O)(=O)N(C)CC#N)c(C)s1 95939311 SSWJMKDFDQUGQZ-UHFFFAOYSA-N 244.341 1.509 30 40 BDEB COc1ccc(OC)c(-n2ncc(C#N)c2N)c1 32101558 JGLGNHPFKPZWDM-UHFFFAOYSA-N 244.254 1.343 30 40 BDEB N/C(Cc1ccc(C(F)(F)F)cc1)=N\O 33769681 QPSFNZJGLHDENP-UHFFFAOYSA-N 218.178 1.994 30 40 BDEB COc1cccc(C=NO)c1O[C@@H](C)C(=O)O 409244903 KFMMPELILLYAQG-ZETCQYMHSA-N 239.227 1.355 30 40 BDEB CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccccc1 218019098 WYBLNYYNYXWRKE-GARJFASQSA-N 224.281 1.012 30 40 BDEB C[C@H](O)CN(CC#N)Cc1ccccc1 96421162 WCSASNPYZYKCBK-NSHDSACASA-N 204.273 1.393 30 40 BDEB C[N+](C)(C)CC(=O)c1ccc2c(c1)OCCO2 4280442 BISRFVBXZRSTOU-UHFFFAOYSA-N 236.291 1.347 30 40 BDEB C/N=C/c1c(NC)nc2c(C)cccn2c1=O 100671570 MQSASOKDPIMRFE-NTUHNPAUSA-N 230.271 1.093 30 40 BDEB CC(=O)/C(C#N)=N\Nc1ccccc1C 17201630 JYMAFIVXRUIRTQ-KAMYIIQDSA-N 201.229 1.876 30 40 BDEB COc1c(Cl)cc(C(=O)O)cc1C#N 26508510 OCTTYRYINIDHGX-UHFFFAOYSA-N 211.604 1.918 30 40 BDEB CC1(C)CN(c2ncccc2C#N)CCO1 35248422 CWDJHERFSWMSIV-UHFFFAOYSA-N 217.272 1.568 30 40 BDEB C#Cc1cccc(NC(=O)N[C@H](C)COC)c1 58282630 HSVJQCDCLBDXBY-SNVBAGLBSA-N 232.283 1.824 30 40 BDEB N#Cc1cccc(OC[C@H]2CCCCO2)n1 67802463 ZSPDRJLTCSSKHP-LLVKDONJSA-N 218.256 1.901 30 40 BDEB C/C(=C\C(=O)C(F)(F)F)NC[C@H]1CCCO1 16034632 RCIXSGNGGHMFJV-WVXIBAHESA-N 237.221 1.790 30 40 BDEB N#C[C@@H]1COCCN1Cc1cccc(F)c1 81163456 YJCAZFMVULURGT-GFCCVEGCSA-N 220.247 1.550 30 40 BDEB N#Cc1ccc2ccccc2c1S(=O)(=O)O 79006389 AQNKLEDNLNYRAZ-UHFFFAOYSA-N 233.248 1.958 30 40 BDEB N#C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1 217836192 GQPRHPWCDUSHLS-MRVPVSSYSA-N 216.196 1.432 30 40 BDEB C=CC/N=C(/NC)N1C[C@H](C)C[C@@H](C)C1 73068545 VKJBAAIEDLQGMB-GHMZBOCLSA-N 209.337 1.726 30 40 BDEB C#CCNC(=O)Nc1cccc2cnccc12 43162251 OXLKTKNXCUBKOC-UHFFFAOYSA-N 225.251 1.990 30 40 BDEB C=CCO[C@@H]1CCN(c2cc(OCC)ncn2)C1 195567191 IXYVYBGFMTWABH-LLVKDONJSA-N 249.314 1.657 30 40 BDEB C=CCn1c(C#N)cc(N)c1OCCOC 225875899 MVSRRGPTDNZRGC-UHFFFAOYSA-N 221.260 1.153 30 40 BDEB C=CCN(CC=C)C[C@@H](N)CCSC 96523876 GLNHGBDCIONCLT-NSHDSACASA-N 214.378 1.741 30 40 BDEB O=C[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1 95098437 HQNJEKGVITWHDD-SNVBAGLBSA-N 237.686 1.887 30 40 BDEB COCC/N=C(/N)Nc1ccc(C)cc1 225544338 IUVBFMQAGJTLKV-UHFFFAOYSA-N 207.277 1.368 30 40 BDEB C=CCNC(=O)C1(c2ccc(N)cc2)CC1 163004299 BGJVZGRERCWHMT-UHFFFAOYSA-N 216.284 1.603 30 40 BDEB COc1cc(/C=N/NCCC#N)ccc1O 2755488 QSWSIEKAOCPWJX-RIYZIHGNSA-N 219.244 1.238 30 40 BDEB CCOC(=O)C/C(C)=N/N=C(/C)C(=O)OCC 5574399 IOPAMVYOFPGPCZ-UQXQTEIVSA-N 242.275 1.340 30 40 BDEB C=CCCC(=O)NC[C@@H](CCSC)OC 1775967768 CGSGIROKLVDJSB-SNVBAGLBSA-N 231.361 1.837 30 40 BDEB Cc1nc(N)c(C#N)c(C(F)(F)F)c1C#N 20065592 HYOYSYLVOSKYMI-UHFFFAOYSA-N 226.161 1.734 30 40 BDEB C=CCNC(=O)c1cc(=O)c2ccccc2o1 2476001 UVJQBFKOJFADGF-UHFFFAOYSA-N 229.235 1.709 30 40 BDEB C=CCN1C(=O)[C@@H](CCC)C[C@@H](C)C1=O 2287082 NBBIETPHPGKNJW-ZJUUUORDSA-N 209.289 1.984 30 40 BDEB C#CCOc1ccc(/C=C/[N+](=O)[O-])cc1OC 6627901 UKMFOZOCBJJKDG-VOTSOKGWSA-N 233.223 1.955 30 40 BDEB O=C(NCC#Cc1ccccc1)c1cccnc1 32899018 GYQCUGRNIREITJ-UHFFFAOYSA-N 236.274 1.863 30 40 BDEB CCSC1=C(Cl)C(=O)CC12OCCO2 4029680 XYZICBUHLWOZDZ-UHFFFAOYSA-N 234.704 1.906 30 40 BDEB biogenic C=CCNC(=O)N(Cc1cccnc1)C1CC1 70020305 YHHAOWXYGGETLG-UHFFFAOYSA-N 231.299 1.942 30 40 BDEB CC(=O)NCCNc1cccc(F)c1C#N 8328687 GIJQYGGRPOIVDY-UHFFFAOYSA-N 221.235 1.245 30 40 BDEB CSC[C@H](C)NC(=O)c1ccc(C#N)[nH]1 89904116 SPFGJINSHHHPSJ-ZETCQYMHSA-N 223.301 1.368 30 40 BDEB C=C(Cl)Cn1c(C)nn(C(C)(C)C)c1=O 97371769 BSDCHZWNJMRAOR-UHFFFAOYSA-N 229.711 1.861 30 40 BDEB N/N=C\c1ccc(Br)cc1F 38404008 WVVKOQISTUPLDH-WCIBSUBMSA-N 217.041 1.881 30 40 BDEB CC1CCN(/C(N)=N/CCC(F)(F)F)CC1 195530955 FDCMNSZQFKULHN-UHFFFAOYSA-N 237.269 1.985 30 40 BDEB C=CCN(CC=C)C[C@H](N)CCSC 96523877 GLNHGBDCIONCLT-LLVKDONJSA-N 214.378 1.741 30 40 BDEB O=c1[nH]ncc(N/N=C\c2cccnc2)c1Cl 95663264 REYZJTITUWISAV-ACAGNQJTSA-N 249.661 1.264 30 40 BDEB C[C@@H]1C[C@@H]2O[C@H]2CN1C(=O)OC(C)(C)C 252479672 BJRIOZBLAYIWJA-VGMNWLOBSA-N 213.277 1.783 30 40 BDEB N#Cc1c[nH]c(C(=O)N2CCCC[C@@H]2CCO)c1 84057238 KGUUQZXOKYTPLW-LLVKDONJSA-N 247.298 1.263 30 40 BDEB COc1ccc2c(c1)N(CC#N)CCO2 75954916 XURUHTYKYNFXCO-UHFFFAOYSA-N 204.229 1.418 30 40 BDEB C/C(=N\C[C@H](C)N)c1cc2ccccc2oc1=O 5640168 YEDCDEKZSHYWOY-RKMZRFOKSA-N 244.294 1.949 30 40 BDEB N/C(=N\O)c1c(F)cccc1C(F)(F)F 2547286 FMOHILHXPAVOMF-UHFFFAOYSA-N 222.141 1.939 30 40 BDEB CC[C@@H]1CN(c2nnc(C)c(C)c2C#N)CCO1 29524540 DFLXDGVAZTVCBM-LLVKDONJSA-N 246.314 1.580 30 40 BDEB N#Cc1ccc(SCCO)c([N+](=O)[O-])c1 3119052 ABORETSWICGVGL-UHFFFAOYSA-N 224.241 1.551 30 40 BDEB C(#C[C@]12CCOC[C@@H]1O2)c1ccccc1 100292364 JUXFFCLJWHMWIW-STQMWFEESA-N 200.237 1.596 30 40 BDEB N#Cc1cc(NC[C@@H]2CCCO2)ccn1 61811623 WUXIKSYGFHCQMM-NSHDSACASA-N 203.245 1.544 30 40 BDEB in-vitro N#C[C@H](CN1CCCCC1)[C@H](O)c1ccncc1 58159404 QKFZJZAHLCIWJM-ZIAGYGMSSA-N 245.326 1.741 30 40 BDEB C/C(=N\OCC(=O)O)c1ccc2c(c1)OCO2 4801767 HEHGIGQYINOBGR-KPKJPENVSA-N 237.211 1.241 30 40 BDEB C[C@@H](CC#N)N(C)c1cnc(C#N)cn1 83644844 DSKPQSIUIQRRHL-QMMMGPOBSA-N 201.233 1.087 30 40 BDEB N#CCCN1CCO[C@@H](c2ccccc2)C1 41194228 NPTIEXNNEJOSPL-CYBMUJFWSA-N 216.284 1.974 30 40 BDEB COc1ccc(COC[C@@H]2CO2)c(F)c1 95096195 FLIZTDAJVVVBSA-SNVBAGLBSA-N 212.220 1.750 30 40 BDEB C=C[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 96032307 FHFNKDYYKYMVIJ-NSHDSACASA-N 213.277 1.544 30 40 BDEB in-vitro CC(=O)/C(=N\O)C(=O)Nc1ccccc1 100068125 UWYXIAWYMDVVGK-FMIVXFBMSA-N 206.201 1.044 30 40 BDEB in-vitro COc1ccc(N2C[C@@H](C#N)CC2=O)cc1 11894325 HLVBLYFCSRZQJQ-SECBINFHSA-N 216.240 1.572 30 40 BDEB C[C@](C#N)(NC(=O)COc1ccccc1)C1CC1 32942939 JMTOETMKCZREDD-CQSZACIVSA-N 244.294 1.874 30 40 BDEB C#C[C@H](C)OC(=O)c1ccc(OC)cc1OC 71921502 LTXFXGPHEPCDKQ-VIFPVBQESA-N 234.251 1.882 30 40 BDEB Cc1cccc(N2CCC(C=O)CC2)n1 54268540 XBUHJHCKRPGPKB-UHFFFAOYSA-N 204.273 1.805 30 40 BDEB O=C1CCC(=O)C1=NNc1ccc(F)cc1 109708041 KVTXTUJNARRPDV-UHFFFAOYSA-N 220.203 1.526 30 40 BDEB CCOC(=O)c1cccc(OC[C@H]2CO2)c1 12810511 GJIYIHFVFHIIPI-NSHDSACASA-N 222.240 1.641 30 40 BDEB in-vitro Cc1ccc(/C=N/n2cnnc2S)cc1 5411254 LCXITEGCINHTGW-WUXMJOGZSA-N 218.285 1.757 30 40 BDEB C=CCNC(=O)NCc1ccc(C)nc1OC 66149574 YLPHMQFFZLPHDV-UHFFFAOYSA-N 235.287 1.384 30 40 BDEB C/N=C(/NCc1ccsc1)N[C@H](C)COC 72283478 WBTXBZLZYVWOGO-SECBINFHSA-N 241.360 1.448 30 40 BDEB C#CCNc1cnc2cc(F)c(F)cc2n1 97163225 GDESPXKRUUGGQF-UHFFFAOYSA-N 219.194 1.953 30 40 BDEB C=CCN1CCSC[C@@H]1CC(=O)OC 89400768 FZIVFNUZTNOOFX-VIFPVBQESA-N 215.318 1.153 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H]2C=CC(=O)[C@H]2C1 40448479 KQABZJNBTQCLPD-BDAKNGLRSA-N 223.272 1.608 30 40 BDEB Cn1ccnc1Cn1c(C#N)cc(N)c1Cl 225890082 JYPCRVKBZYBKNO-UHFFFAOYSA-N 235.678 1.377 30 40 BDEB Cc1nc(C#N)c(N/N=C/c2cn(C)nc2C)o1 80345699 WEEWHEXSOLHWGW-WLRTZDKTSA-N 244.258 1.343 30 40 BDEB N#Cc1ncn(-c2cccc(Cl)c2)c1N 257198195 VTSBPNCIEANJDF-UHFFFAOYSA-N 218.647 1.980 30 40 BDEB C(=N\n1cnnc1)\c1c[nH]c2ccccc12 61065 XBDRNNWKGLPRIX-UUASQNMZSA-N 211.228 1.642 30 40 BDEB CCNC(=NCC1(CCOC)CC1)NCC 225484451 LVHAFQAZWLARLC-UHFFFAOYSA-N 227.352 1.378 30 40 BDEB CN(Cc1ccccc1)C(=O)C1(C#N)CC1 156822544 HDMAFHAWHJVQHN-UHFFFAOYSA-N 214.268 1.949 30 40 BDEB Cc1nc(SCCC(N)=O)c(C#N)c(C)c1C 40465679 LIFYAALXHFWLMQ-UHFFFAOYSA-N 249.339 1.846 30 40 BDEB C=CC(C)(C)C1=CC(=O)C(OC)=CC1=O 1578583 ZNYCUVBOOKMBFG-UHFFFAOYSA-N 206.241 1.807 30 40 BDEB C=C1C(C)(C)[C@]2(C(=O)O)CC[C@@]1(C(=O)O)C2 4243195 MMVKKAPDVJOVCX-VXGBXAGGSA-N 224.256 1.908 30 40 BDEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(=O)O 100746668 ILLBDUDUKPLSTP-JPAOFGNNSA-N 224.256 1.908 30 40 BDEB C=CCN/C(=N\[C@@H](C)[C@@H]1CCCO1)NCC 69704398 AMZAAGOECVBMQD-QWRGUYRKSA-N 225.336 1.295 30 40 BDEB CCCCCCCCCCNC(=O)C(=O)NC 408708438 QDILVZOBRASSBM-UHFFFAOYSA-N 242.363 1.989 30 40 BDEB C=CCOc1ccc(C(N)=O)cc1OCC 408528405 DYWXDPBSPZOXHK-UHFFFAOYSA-N 221.256 1.749 30 40 BDEB N#CCOc1cccc(NC(=O)C2CC2)c1 36681710 SARCHPKGSYLCCB-UHFFFAOYSA-N 216.240 1.937 30 40 BDEB C(=N\NC1=NCCN1)\c1ccc2ccccc2c1 31862393 YGUBABMYJVJMMM-YVLHZVERSA-N 238.294 1.723 30 40 BDEB Cc1c(O)cccc1B1OC(C)(C)C(C)(C)O1 196511304 KBNFSHCNVMTCBX-UHFFFAOYSA-N 234.104 2.000 30 40 BDEB C#CCNC(=O)N1CC[C@H](C(C)(C)C)[C@H](O)C1 95996643 YXNDPRTZOCUMHT-WDEREUQCSA-N 238.331 1.058 30 40 BDEB CCc1ccc([C@@H]2[C@@H](C#N)[C@H]2S(C)(=O)=O)cc1 242574973 NNJZGGBLFKWIKN-JHJVBQTASA-N 249.335 1.899 30 40 BDEB CNc1nn(-c2ccccc2Cl)nc1C#N 256047788 OSIDBVLBNACRBS-UHFFFAOYSA-N 233.662 1.834 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H]2C[C@]2(C=O)C1 259961701 HJAHXDBCKGCCRF-JOYOIKCWSA-N 225.288 1.832 30 40 BDEB CCc1ncccc1B1OC(C)(C)C(C)(C)O1 206115454 XYJDZEDMXUWYRC-UHFFFAOYSA-N 233.120 1.943 30 40 BDEB O=C(O)/C(Cc1ccc([N+](=O)[O-])cc1)=N\O 22910924 FDYHTQWURRLKGH-NTMALXAHSA-N 224.172 1.052 30 40 BDEB in-vitro N#Cc1cccc(N2C[C@@H]3CCC[C@]3(CO)C2)n1 599174104 KFSINBGRCBBSSJ-SMDDNHRTSA-N 243.310 1.552 30 40 BDEB CCCCCCCCCS(=O)(=O)NN 59623377 ZFNDPBNZRDQGLM-UHFFFAOYSA-N 222.354 1.530 30 40 BDEB O=C(NC[C@@H]1CO1)c1ccc(F)cc1F 95096904 YKACWJGVRTUBQP-SSDOTTSWSA-N 213.183 1.093 30 40 BDEB C#Cc1ncnc2c1cnn2-c1ccccc1 685937898 ZUYNCDYSZJEOKR-UHFFFAOYSA-N 220.235 1.797 30 40 BDEB O=C(OCC(F)(F)C(F)(F)F)C(F)F 72265734 OOPFUWMZCVICRE-UHFFFAOYSA-N 228.063 1.992 30 40 BDEB C=C(C)C(=O)OCC[N+](CC)(CC)CC 1648353 OHMOZMAYJFFKLW-UHFFFAOYSA-N 214.329 1.982 30 40 BDEB Cn1nc(Cc2ccc(F)cc2)c(C#N)c1N 222536182 HZRKCVBLILQTBD-UHFFFAOYSA-N 230.246 1.604 30 40 BDEB COc1cc(N/N=C\C#N)cc(OC)c1OC 5940983 XIFOCWFVNXGFGF-ACAGNQJTSA-N 235.243 1.634 30 40 BDEB Cc1nnc(C)n1/N=C/c1cccc(O)c1 228397 IZHPNYOASSSBIR-KPKJPENVSA-N 216.244 1.483 30 40 BDEB C=CCN(Cc1ccccc1)S(C)(=O)=O 69416189 RQURMZYKPQNNHN-UHFFFAOYSA-N 225.313 1.634 30 40 BDEB N#Cc1ncn(CC(=O)c2cc(F)ccc2F)n1 21914278 BLHIXVABBZNMQC-UHFFFAOYSA-N 248.192 1.311 30 40 BDEB C#CCNC(=O)c1ccc(-c2cnco2)cc1 47816098 HQGOJNPDUNLKLV-UHFFFAOYSA-N 226.235 1.705 30 40 BDEB C[C@H]1COCCN1Cc1ccc(C#N)cc1F 35237088 NCTFVNPQCUSXKN-JTQLQIEISA-N 234.274 1.918 30 40 BDEB C#CCOC(=O)Cc1ccc([N+](=O)[O-])cc1 60847676 HEKNFYZVCDOJKV-UHFFFAOYSA-N 219.196 1.314 30 40 BDEB COc1cccc(/C=N/N2CCN(C)CC2)c1 3225496 FQTLWCOBUPFDSK-SDNWHVSQSA-N 233.315 1.277 30 40 BDEB N#Cc1cccc(C(=O)NCc2ccncc2)c1 8402127 QGGBOZFPPAZAAA-UHFFFAOYSA-N 237.262 1.883 30 40 BDEB N#Cc1ccc(COc2cccc[n+]2[O-])cc1 6586174 SBUJGEWMWNRRRC-UHFFFAOYSA-N 226.235 1.771 30 40 BDEB CCNC(=S)N/N=C/c1ccc(C)o1 15903695 PLUJUHOLYNZQGY-IZZDOVSWSA-N 211.290 1.406 30 40 BDEB C[C@@H]1CNCCN1CCCCCCC#N 67799283 MAVOZJJJGVNXOK-GFCCVEGCSA-N 209.337 1.754 30 40 BDEB COC1=C(N=[N+]=[N-])C(=O)c2ncccc2C1=O 73352153 YRYFUSNXXXSWDJ-UHFFFAOYSA-N 230.183 1.629 30 40 BDEB CC(=O)c1c[nH]c2ccc(C#N)cc2c1=O 225815907 GVGSZEWPOPMTJS-UHFFFAOYSA-N 212.208 1.602 30 40 BDEB N#CCc1csc(N2CCOCC2)n1 26443874 CDOSSMCUTDZQBM-UHFFFAOYSA-N 209.274 1.046 30 40 BDEB N#Cc1cccnc1N[C@H]1CC[C@H](O)CC1 242688050 VECYBVRSUGIFCI-XYPYZODXSA-N 217.272 1.669 30 40 BDEB CC#CCN(C)[C@@H]1CCCC[C@H]1S(C)(=O)=O 245338690 NVQFGVRVOUJJPG-VXGBXAGGSA-N 243.372 1.297 30 40 BDEB Cc1cc(=O)n(CC(C)C)c(O)c1C#N 100458985 HTIHRQLBVBLYSO-UHFFFAOYSA-N 206.245 1.390 30 40 BDEB N#Cc1c(-c2ccc([N+](=O)[O-])cc2)noc1N 11851123 TYUYGMXJWRNSAM-UHFFFAOYSA-N 230.183 1.704 30 40 BDEB C#CCn1c(C)cc(=O)n2c3ccccc3nc12 13637012 UDNLBIZVKBDLOJ-UHFFFAOYSA-N 237.262 1.591 30 40 BDEB N/C(=N/O)c1cc[n+](Cc2ccccc2)cc1 13773633 QUGJMDFDOCOQGG-UHFFFAOYSA-O 228.275 1.117 30 40 BDEB CC(C)(C)/C=N\NS(=O)(=O)c1ccccc1 16928551 NOVKSSIIYZAEAD-XFXZXTDPSA-N 240.328 1.997 30 40 BDEB COc1cc(/C(C)=N\N(C)C)ccc1O 5411988 GHDRWVIVQLRPTP-WQLSENKSSA-N 208.261 1.686 30 40 BDEB Oc1ccc(/C=N/c2ncccn2)cc1O 100287240 CDJMGILCGGLVJX-VGOFMYFVSA-N 215.212 1.638 30 40 BDEB N#Cc1ccc(N2C[C@H]3CCC[C@@]3(CO)C2)nc1 1888844189 VQHMUWPXOOXCQF-OCCSQVGLSA-N 243.310 1.552 30 40 BDEB CSc1cc(=O)[nH]c(SC)c1C#N 40487564 DHPVMJBTQQENEF-UHFFFAOYSA-N 212.299 1.690 30 40 BDEB N#CC[C@@H]1c2ccccc2CCN1C(N)=O 2561469 GQCCNOOYNKQGSV-LLVKDONJSA-N 215.256 1.578 30 40 BDEB COc1cc(-c2cc(C#N)on2)ccc1O 376539 QYLDENSGQVIUNT-UHFFFAOYSA-N 216.196 1.927 30 40 BDEB N#CCSc1nc(N)c2ccsc2n1 8165981 BDHBQCSEGZNNDW-UHFFFAOYSA-N 222.298 1.889 30 40 BDEB Cc1nnc(/N=C(\O)[C@@H](C)N2CCCC2)s1 20027034 SJDKFBXQKQSMEZ-SSDOTTSWSA-N 240.332 1.919 30 40 BDEB CC(=O)NCC#CCN(C(C)C)C(C)C 75164424 MVNQLOHDYCPWPJ-UHFFFAOYSA-N 210.321 1.245 30 40 BDEB COC1CCN(C(=O)c2cccc(C#N)c2)CC1 32859718 KVQCGOFJYGPBDR-UHFFFAOYSA-N 244.294 1.809 30 40 BDEB CC(=O)Nc1nnc(SCCC#N)s1 4553088 IGWOOYZWSQUWDE-UHFFFAOYSA-N 228.302 1.502 30 40 BDEB CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C=O 75824228 AOVSULZRHILJIN-SSDOTTSWSA-N 235.230 1.830 30 40 BDEB CCOc1ccc(C[C@@H](C#N)C(=O)O)cc1 19730244 VXBWRTRFBKMTJC-JTQLQIEISA-N 219.240 1.852 30 40 BDEB NC(/N=N/c1cccc([N+](=O)[O-])c1)=N\[N+](=O)[O-] 12428875 OTYDQLIWJKOMSQ-MDZDMXLPSA-N 238.163 1.185 30 40 BDEB C=CCCC(=O)NC[C@](C)(COC)OC 618254977 IWWJQUKAPQHELK-LLVKDONJSA-N 215.293 1.120 30 40 BDEB C#CCNCCc1ccc(OC)c(OC)c1 7538679 STAVRRZWMZDZFD-UHFFFAOYSA-N 219.284 1.469 30 40 BDEB N#CCSc1nnc(-c2ccc(F)cc2)n1N 2614787 HHBQXBJCIGYCCU-UHFFFAOYSA-N 249.274 1.414 30 40 BDEB Cc1ccc(O[S@@+](C)(=O)N(C)C)cc1 104092541 IMEWXLSCFGPPJL-CQSZACIVSA-N 214.310 1.895 30 40 BDEB C[C@@]1(C#CCN2CCOCC2)CC1(Cl)Cl 22015094 OZRWQULUNBCRPK-SNVBAGLBSA-N 248.153 1.906 30 40 BDEB CC1(C)C[C@]2(C)OC(=N)[C@]1(C#N)C2(C#N)C#N 100548358 PERGIMFAIDAJHC-JQWIXIFHSA-N 228.255 1.726 30 40 BDEB CCCCSc1nc2ncc(C#N)c(N)n2n1 20594875 XHZFHSJYQJGIQH-UHFFFAOYSA-N 248.315 1.470 30 40 BDEB N#Cc1cnn(-c2ccc(C(=O)O)cc2)c1N 3335010 KAQCYGLIMDDYKW-UHFFFAOYSA-N 228.211 1.024 30 40 BDEB in-vitro N#Cc1cccc([C@H]2NC(=O)[C@@H]3CCCCN32)c1 65592494 VCIQAEJIYHXXLY-STQMWFEESA-N 241.294 1.541 30 40 BDEB O=c1nc(N/N=C/c2cccs2)cc[nH]1 18032326 WCPPUPKTJBKUAN-IZZDOVSWSA-N 220.257 1.277 30 40 BDEB Cn1cc(/C=C2/Oc3cc(O)ccc3C2=O)cn1 96305284 FGYDWSULFJDYKH-UUILKARUSA-N 242.234 1.742 30 40 BDEB CC[C@@H](Oc1cccc(C)c1)C(=O)NCC#N 96454255 OBDULRHIYYLSCL-GFCCVEGCSA-N 232.283 1.792 30 40 BDEB C[C@]12CC[C@H](C/C1=N\N)[C@@]2(C)CC(=O)O 217614681 LQAONRUOCAOQEY-GTKIXJIOSA-N 210.277 1.602 30 40 BDEB C/[N+]([O-])=C\c1cccc(-c2ccccn2)n1 210907592 HEQBAEGJLJAQGG-OQLLNIDSSA-N 213.240 1.703 30 40 BDEB N#CC1CCN(C(=O)CCc2ccco2)CC1 41110236 HZHUYBIHDKZSSJ-UHFFFAOYSA-N 232.283 1.974 30 40 BDEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1NC[C@@H]1CCCO1 221907640 SWFAXNZONMKAJP-RSQOCXRTSA-N 224.304 1.384 30 40 BDEB C#CCNC(=O)c1ccc2cc(OC)ccc2n1 44893208 ZCVTWECTCSRDLB-UHFFFAOYSA-N 240.262 1.606 30 40 BDEB CC[C@@H]1C(=O)[C@@H](C#N)CN1C(=O)OC(C)(C)C 49587205 HEQLFIDMGZNTDD-DTWKUNHWSA-N 238.287 1.725 30 40 BDEB COC(=O)c1nc(C#N)c(F)cc1Cl 95611720 JGRQLPAPTVSGCS-UHFFFAOYSA-N 214.583 1.532 30 40 BDEB c1ccc(CN2CC[C@H](OC[C@H]3CO3)C2)cc1 242677103 SYSOBSUBLWSICT-KBPBESRZSA-N 233.311 1.676 30 40 BDEB C=C(COc1ccc(OC)cc1)C(=O)O 69906857 USGUXZDJJHDFTO-UHFFFAOYSA-N 208.213 1.715 30 40 BDEB in-vitro C[C@@H](C#N)N(Cc1ccc2c(c1)OCO2)N=O 5641093 FOIJBRCGXMCPSJ-QMMMGPOBSA-N 233.227 1.811 30 40 BDEB N#C[C@H]1CNC(=S)N=C1c1ccccc1 17039932 VAJCRMWHRRHXQP-VIFPVBQESA-N 215.281 1.504 30 40 BDEB Cn1nc(Cc2ccccc2)c(C#N)c1N 166325298 RURZDQIUDIGHMX-UHFFFAOYSA-N 212.256 1.465 30 40 BDEB C[C@@H]1CCCC[C@@]12NC(=O)N(CC#N)C2=O 9377853 QXVHFMDVFHFAMK-LDYMZIIASA-N 221.260 1.011 30 40 BDEB CN(CCCN/C(N)=N/C1CC1)c1ccccc1 52041003 YNUKKSSFHYKPSS-UHFFFAOYSA-N 246.358 1.580 30 40 BDEB N#Cc1ccccc1N1CCC(CN)CC1 44514690 IUTKQPXPLMAYNS-UHFFFAOYSA-N 215.300 1.733 30 40 BDEB in-vitro CCS(=O)(=O)[C@@H]1C[C@H](C)[C@@](C#N)(COC)C1 110770784 NVUTWDVUSHYDFB-AXFHLTTASA-N 245.344 1.376 30 40 BDEB C=C(C)CN1C(=O)[C@H]2CC(C)=CC[C@H]2C1=O 4837007 ODEWQPHHSQBWEC-MNOVXSKESA-N 219.284 1.904 30 40 BDEB Cn1cc(CN(CC#N)C2CCCC2)cn1 80215378 JEPJXWZFUQCULR-UHFFFAOYSA-N 218.304 1.688 30 40 BDEB C#CCNC(=O)N(C[C@H](C)O)C1CCCCC1 95942729 ORWXLQBYOJYXPO-NSHDSACASA-N 238.331 1.345 30 40 BDEB O=C[C@H]1C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217942754 QNJGACZLCNBSFP-GMSGAONNSA-N 244.699 1.701 30 40 BDEB CNc1nn(-c2ccccc2C)nc1C#N 256047516 MWXJMBZFWQMLKP-UHFFFAOYSA-N 213.244 1.489 30 40 BDEB C#Cc1ncnc2c1ncn2-c1ccccc1 685937897 ZTCFNGBARKUSAX-UHFFFAOYSA-N 220.235 1.797 30 40 BDEB C#CCCOC(=O)c1ccc(OC)c([N+](=O)[O-])c1 48765540 PIKIRHXOECHTRZ-UHFFFAOYSA-N 249.222 1.784 30 40 BDEB C[C@@H]1CC(C)(C)N2C(=O)/C(=N\N)c3cccc1c32 101049313 OIGDVAFZPAOYHA-QOYDFYKXSA-N 243.310 1.982 30 40 BDEB NOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 1710962 CJKHSDYJPPOCKC-CQSZACIVSA-N 249.310 1.871 30 40 BDEB CC1(C)CSCC(C)(C)C(=N\N)/C1=N\N 103539907 IYJYMSFBCJIDPX-MFUUIURDSA-N 228.365 1.415 30 40 BDEB C=CCOc1ccc(CNC[C@@H](C)O)cc1 8535087 FWTCWOAESKFLFN-LLVKDONJSA-N 221.300 1.722 30 40 BDEB O=CC(C=O)c1cnn(Cc2ccccc2)c1 102582311 NTYXJBRJUXNGAD-UHFFFAOYSA-N 228.251 1.413 30 40 BDEB CC1=NOC(=O)[C@@H]1CNc1ccc(F)cc1 103700395 VOIXIUKQZVEYQQ-SNVBAGLBSA-N 222.219 1.787 30 40 BDEB O=C1C(=C2C=CC=CN2)C(=O)c2ccccc21 101317206 UTYMUJSBBZTRNR-UHFFFAOYSA-N 223.231 1.993 30 40 BDEB COc1ccc(NC[C@@H]2C(=O)ON=C2C)cc1 103700548 WGHLNVRVQRXLGF-NSHDSACASA-N 234.255 1.656 30 40 BDEB N#Cc1ccccc1CN1CC(n2cccn2)C1 69876549 CPJRWHOZAUPEHR-UHFFFAOYSA-N 238.294 1.812 30 40 BDEB CCN(CC)CCNCC#Cc1ccccc1 22075931 CQFDFPZOGLYLQV-UHFFFAOYSA-N 230.355 1.970 30 40 BDEB O/N=C1/CCCc2nn(-c3ccccc3)nc21 5009648 OBUYPANMZNFRGC-PTNGSMBKSA-N 228.255 1.782 30 40 BDEB N#Cc1ccc(OCC(=O)NCC2CC2)cc1 19431415 DZUAWCDUGJPGJU-UHFFFAOYSA-N 230.267 1.463 30 40 BDEB N#Cc1nc(-c2cccs2)oc1NN 16769929 KHQURUHEVBGSEJ-UHFFFAOYSA-N 206.230 1.560 30 40 BDEB CNC(=NC[C@H](C)N(C)c1ccccc1)NC 97000435 ZGRFPJDBXDEKAP-NSHDSACASA-N 234.347 1.306 30 40 BDEB C=CCNCc1cnc(N2CCCC2)nc1 62717806 LAAVVYPLDWYGQB-UHFFFAOYSA-N 218.304 1.352 30 40 BDEB COc1cc(C#N)ccc1OCCn1ccnn1 128050305 NXOTUFVFVQQKRZ-UHFFFAOYSA-N 244.254 1.237 30 40 BDEB C=C(CN(C)C)C(=O)c1ccccc1[N+](=O)[O-] 73279722 IOPCQMZVGSFLSH-UHFFFAOYSA-N 234.255 1.895 30 40 BDEB C=CCOc1nn(C)c2cc(CN)ccc12 225772809 CQGMKTJWAKBDPO-UHFFFAOYSA-N 217.272 1.597 30 40 BDEB C#Cc1cccc(OCC(=O)OCC)c1 199713662 MHHDOVZYPVOQCW-UHFFFAOYSA-N 204.225 1.610 30 40 BDEB CNC(=NCC(C)(C)N1CCC[C@H](C)C1)NC 97199652 CUNDGJYDZTXEEW-NSHDSACASA-N 240.395 1.292 30 40 BDEB N#Cc1ccc(CC2(O)CCOCC2)cc1 261359235 XPWVJCNTLRWLJV-UHFFFAOYSA-N 217.268 1.642 30 40 BDEB CCNC(=NCc1nc(C)c(C)s1)NCC 97212683 LWYVSFGDFOZRGK-UHFFFAOYSA-N 240.376 1.835 30 40 BDEB CC(C)OCCCNC(=O)C1(C#N)CC1 225992748 QUSOVHARPYYLAY-UHFFFAOYSA-N 210.277 1.221 30 40 BDEB CC#CCOc1nccn2nc(C)cc12 585651921 JBXOWBHVBDRBOW-UHFFFAOYSA-N 201.229 1.440 30 40 BDEB C=CCSc1[nH]c(C)cc(=O)c1C#N 102499801 WHXDMZMUFGTUMS-UHFFFAOYSA-N 206.270 1.833 30 40 BDEB C=CC(=O)Nc1ccccc1S(=O)(=O)OC 55167316 VHBXQTBTSRANPW-UHFFFAOYSA-N 241.268 1.146 30 40 BDEB NC(=S)N/N=C/c1ccc(N2CCCC2)o1 59138186 RMISABXFYZGZQK-KPKJPENVSA-N 238.316 1.047 30 40 BDEB Cn1cc(C(=O)OCc2ccc(C#N)cc2)cn1 12847611 HRSOWOQFMKKFRL-UHFFFAOYSA-N 241.250 1.649 30 40 BDEB Cc1cc(CO/N=C(/N)c2ccc(F)cc2)no1 70008822 NHIFLKSOSMPJPG-UHFFFAOYSA-N 249.245 1.959 30 40 BDEB CCOc1ccc(C(=O)NCC#N)cc1OC 69583326 PQHRTDOFHJWPPZ-UHFFFAOYSA-N 234.255 1.347 30 40 BDEB C#CCOC(=O)C(C)(C)n1cc(Cl)cn1 72242461 ZCVATAHYGUGSIT-UHFFFAOYSA-N 226.663 1.448 30 40 BDEB CCN(CCN)Cc1cccc(C#N)c1 79431624 ZTURNQVYSBLLCW-UHFFFAOYSA-N 203.289 1.339 30 40 BDEB CNC(=NCCO[C@H]1CCCC[C@H]1C)NC 195522483 KQPLZTOZDQSGTD-MNOVXSKESA-N 227.352 1.377 30 40 BDEB N#Cc1ncn(CCOc2ccc(Cl)cc2)n1 14143361 RRURVCBFBCWNOR-UHFFFAOYSA-N 248.673 1.882 30 40 BDEB COC(=O)C(C)(C)CNCc1ccc(C#N)o1 97081551 MYEJDVIHUWGQFA-UHFFFAOYSA-N 236.271 1.440 30 40 BDEB CC(=O)O/N=C(\C#N)c1nc2ccccc2[nH]1 3043394 KNEITGWMTNZEFI-XNTDXEJSSA-N 228.211 1.354 30 40 BDEB COc1ccc(C[C@@H](C#N)C(OC)OC)cc1 19785306 BNTSTDJYUUEYQK-NSHDSACASA-N 235.283 1.996 30 40 BDEB O=C1C(=O)c2ccccc2C=C1[N+](=O)[O-] 1593833 YNWHDIBCLPJLPQ-UHFFFAOYSA-N 203.153 1.070 30 40 BDEB CCOC(=O)C/C(C)=N/N=C(\C)C(=O)OCC 8649376 IOPAMVYOFPGPCZ-QHKWOANTSA-N 242.275 1.340 30 40 BDEB COc1cc(C#N)ccc1O[C@H]1CCCNC1 12359833 DQDILUBZRNIFAM-NSHDSACASA-N 232.283 1.698 30 40 BDEB C=C(C)CN(Cc1ccccn1)S(C)(=O)=O 92892546 BGCARWBHQIEURB-UHFFFAOYSA-N 240.328 1.419 30 40 BDEB CCCC(=O)NCC#Cc1ccccc1 55316624 UPVLQKZJKQTMAX-UHFFFAOYSA-N 201.269 1.954 30 40 BDEB CC[C@H](C)/N=C(/N)NCCCCN(C)C(C)C 58304770 ORVTZDPUDBAMDY-LBPRGKRZSA-N 242.411 1.810 30 40 BDEB CC(=O)CCCn1nc(C)c(C)c(C#N)c1=O 49493172 IROVTTQPOILKAG-UHFFFAOYSA-N 233.271 1.101 30 40 BDEB N#C[C@@H]1C2(CCCCC2)[C@]1(C#N)C(N)=O 15081059 MYKZKVSYBJBSRG-KCJUWKMLSA-N 203.245 1.086 30 40 BDEB C#C[C@H](C)OC(=O)[C@H]1COc2ccccc21 96442418 CKQNLEKONHKVGH-ONGXEEELSA-N 216.236 1.728 30 40 BDEB C[C@@H](CCCO)NC(=O)Nc1ccc(C#N)cc1 79072135 GHLBEQITTCRETD-JTQLQIEISA-N 247.298 1.841 30 40 BDEB CN(/N=C/c1ccccc1)c1cn[nH]c(=O)c1 38392550 CTGDOGPKSFBVDA-RIYZIHGNSA-N 228.255 1.240 30 40 BDEB C[Si](C)(C)/C=C/CB1OCCNCCO1 196049152 OIZDHLXQPPZNRT-ONNFQVAWSA-N 227.189 1.545 30 40 BDEB N#CCC1(O)CN(Cc2cc(F)cc(F)c2)C1 191915705 OTYKNTBZVDXVIP-UHFFFAOYSA-N 238.237 1.425 30 40 BDEB CC(=O)NCC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 1871356 HPNIAONVIDFGGK-QPJJXVBHSA-N 248.238 1.313 30 40 BDEB N#CCNC(=O)Cc1c[nH]c2ccccc12 40855143 HXLXBYBNULGMKY-UHFFFAOYSA-N 213.240 1.350 30 40 BDEB C#CCNC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1 26260588 MSFRFVKQFYTTRH-VXGBXAGGSA-N 217.243 1.679 30 40 BDEB CCOc1ccccc1[C@H]1CNC[C@H]1C#N 409423630 TVGIFDQNFQPSEW-PWSUYJOCSA-N 216.284 1.912 30 40 BDEB C[C@H](c1ccccc1)[C@@](C)(O)C(=O)OCC#N 95963502 XXILCZYOVWZJFT-ZWNOBZJWSA-N 233.267 1.608 30 40 BDEB CC(=O)C(C(C)=O)=C1SCCS1 1086434 ICFYGHIYFJTPGM-UHFFFAOYSA-N 202.300 1.856 30 40 BDEB biogenic N#C[C@@H]1CC[C@H](NC[C@H](O)C2CCC2)C1 331944067 HVGHXPWAJRZZGY-USWWRNFRSA-N 208.305 1.429 30 40 BDEB [N-]=[N+]=Nc1nc2ccccc2n2nnnc12 57312132 CVRVVKBADMPUJP-UHFFFAOYSA-N 212.176 1.614 30 40 BDEB in-vitro C=CCOC(=O)[C@H](C)OC(=O)OCC 5830510 CCIWCZPUXJKPHA-ZETCQYMHSA-N 202.206 1.277 30 40 BDEB NC(=S)N/N=C\c1ccc(Cl)s1 16893602 HPZHOKAWTSGMBP-OQFOIZHKSA-N 219.722 1.569 30 40 BDEB Cc1nc2ccccc2n(CCC#N)c1=O 48463182 XYBWMCOXIIJQTD-UHFFFAOYSA-N 213.240 1.619 30 40 BDEB O=C(C[N+](=O)[O-])Nc1cccc(Cl)c1 100229400 FILCGFNTVQJOPH-UHFFFAOYSA-N 214.608 1.555 30 40 BDEB Cc1ncn(CC(=O)N[C@@](C)(C#N)C2CC2)c1C 71904321 JNAQJEIHKXEAEN-ZDUSSCGKSA-N 246.314 1.308 30 40 BDEB C=CCNC(=O)c1ccccc1S(C)(=O)=O 23681989 AOWSXYOJCBURRF-UHFFFAOYSA-N 239.296 1.006 30 40 BDEB N#Cc1ccc(CN[C@@H]2CCCNC2)cc1 43327117 UMYBFQAIEMSSQO-CYBMUJFWSA-N 215.300 1.400 30 40 BDEB C[C@H]1CN(C(=O)C2(C#N)CCCC2)CCO1 44298108 XEQRRWDVWUDZHE-JTQLQIEISA-N 222.288 1.318 30 40 BDEB CC(C)CS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1C 84686931 PYUNTHCIOGKZAE-SFYZADRCSA-N 219.306 1.585 30 40 BDEB C=CCC[C@@H](O)CN1CCC[C@H]([C@H](C)O)C1 89933148 JZDDUWCUHABRTD-RWMBFGLXSA-N 227.348 1.406 30 40 BDEB C[C@H]1C[C@@H](CC/N=C(\N)N(C)C)CCO1 195559395 RCZJQITUFPLRSK-UWVGGRQHSA-N 213.325 1.068 30 40 BDEB CS(=O)(=O)CCSc1ccc(C#N)cn1 70159690 RVSNQZBRXNFXGO-UHFFFAOYSA-N 242.325 1.090 30 40 BDEB N=C(N)N/N=C\c1cc(Cl)cc(Cl)c1O 4984355 UKJCBMNZFDBNOW-DXNYSGJVSA-N 247.085 1.516 30 40 BDEB C[C@@H]1CN(C(=O)c2ccccc2)CC/C1=N/O 17140327 HIQJUANRRVGHFC-XUXSRRMHSA-N 232.283 1.999 30 40 BDEB CCc1nc(S(C)(=O)=O)c(C#N)cc1C 335572 PWRVUNKKSDBQBN-UHFFFAOYSA-N 224.285 1.228 30 40 BDEB CS(=O)(=O)/N=C/c1ccc(F)cc1 2510977 NASNUWUTGMTKQU-UXBLZVDNSA-N 201.222 1.204 30 40 BDEB CC[C@@H](C#N)NC(=O)c1ccc(NC2CC2)nc1 71186203 RUCVWFAPTSSNCA-JTQLQIEISA-N 244.298 1.688 30 40 BDEB CC(=O)/C(C#N)=N\Nc1cccc(C)c1 12471963 NBYOGIRYXFQOGA-KAMYIIQDSA-N 201.229 1.876 30 40 BDEB CCc1c(C#N)c(N)nc2sc(C#N)c(N)c12 20840793 ZMWJIILJQGTRHJ-UHFFFAOYSA-N 243.295 1.766 30 40 BDEB C=CCc1cc(CNC=O)cc(OC)c1O 38534324 RPDAGHKJDYNWMP-UHFFFAOYSA-N 221.256 1.375 30 40 BDEB O=c1ccnc(N/N=C/c2cccs2)[nH]1 4159612 FXPAMIBZDHSGTE-IZZDOVSWSA-N 220.257 1.277 30 40 BDEB COC(=O)C#Cc1ccccc1[N+](=O)[O-] 8731865 DEGVLGPQKILSPB-UHFFFAOYSA-N 205.169 1.119 30 40 BDEB C/C(=N\N1CCN(C)CC1)c1ccncc1 4933361 JPLAOARUOYWTGK-SDNWHVSQSA-N 218.304 1.053 30 40 BDEB C/C(=N\NC(N)=S)c1nc2ccccc2[nH]1 15188324 NGYZMZZVPBPQMC-MKMNVTDBSA-N 233.300 1.120 30 40 BDEB CCN(CC)/C(N)=N/C[C@@H]1CC=CCC1 97001319 LGELXMXRMVGZLW-LLVKDONJSA-N 209.337 1.999 30 40 BDEB CN1C[C@@H](Nc2ccc(C#N)cc2F)CCC1=O 77900733 AURYDKHQYVATPP-JTQLQIEISA-N 247.273 1.730 30 40 BDEB Cc1ccc(S(=O)(=O)O[C@H](C)CO)cc1 21984841 UADUJNAWMVEFHR-SECBINFHSA-N 230.285 1.081 30 40 BDEB C=CCOC[C@H](O)CNCc1ccccc1 26896662 ZDKGSCYCZQJQKA-CYBMUJFWSA-N 221.300 1.340 30 40 BDEB CCOC(=O)C1CCN(CCCC#N)CC1 34937791 QBCKCTBGLKENHJ-UHFFFAOYSA-N 224.304 1.565 30 40 BDEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccccc1 96524510 OGNZWKBGLQJBPD-NPAAXYOMSA-N 241.312 1.688 30 40 BDEB Cc1ccc(S(=O)(=O)C(C#N)=NO)cc1 254522636 DRSUYPDLWGTIFL-UHFFFAOYSA-N 224.241 1.080 30 40 BDEB C#CCNc1cc(NC(C)=O)ccc1C 68990577 DVLVOXZDQQWLEW-UHFFFAOYSA-N 202.257 1.999 30 40 BDEB C#C[C@]1(O)CCCC2=CC(=O)CC[C@@]21C 5884777 OZFDSMFYURTKRO-STQMWFEESA-N 204.269 1.830 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H]2C=CC(=O)[C@@H]2C1 40448477 KQABZJNBTQCLPD-RKDXNWHRSA-N 223.272 1.608 30 40 BDEB C=C(C)C(=O)OC[C@@H](C)OC(=O)C(=C)C 2555333 JJBFVQSGPLGDNX-SECBINFHSA-N 212.245 1.614 30 40 BDEB C[C@@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1 4759153 TUTQORSNAITDSX-DKLDRGHMSA-N 239.187 1.362 30 40 BDEB C/C(=N\O)c1ccc2c(c1)CCC(=O)N2 32628180 SBQYDQAULIYSKG-NTUHNPAUSA-N 204.229 1.770 30 40 BDEB C=CCN(C(=O)c1ccc(O)nn1)[C@H](C)C(C)C 32914563 VTSFYJGHEQVARY-SNVBAGLBSA-N 249.314 1.855 30 40 BDEB C[C@@H](Oc1ccccc1/C=N\O)C1=NCCN1 100557725 JDVBCCBWSXJBJH-VMSYHEBLSA-N 233.271 1.264 30 40 BDEB C#CCN1C(=O)[C@H]2CC[C@](C)(C1=O)C2(C)C 100746967 XAPARILERDDUIA-NOZJJQNGSA-N 219.284 1.431 30 40 BDEB CC(C)(C)OC(=O)N1CC(C#N)(CF)C1 107262938 MPFWJMKSMHVFDS-UHFFFAOYSA-N 214.240 1.717 30 40 BDEB COC(=O)c1ccc(OCC#N)c(OC)c1 60386079 WGFWFLFDSORNOG-UHFFFAOYSA-N 221.212 1.384 30 40 BDEB C#CCNC(=O)CN(C)c1cccc(C(C)C)c1 58150570 LOPGOZDXKXEVJE-UHFFFAOYSA-N 244.338 1.996 30 40 BDEB C=C[C@@H](C)NC(=O)NCCC1(C)OCCO1 97115823 MWHKNRZEUPHOQN-SECBINFHSA-N 228.292 1.013 30 40 BDEB C#CCCCCC(=O)Nc1nc(C)nn1C 97375940 AGKKMEGUMBARKK-UHFFFAOYSA-N 220.276 1.256 30 40 BDEB C#CCN(C)[C@@H](C)CNC(=O)OC(C)(C)C 84638446 HRTHEUYJHOPYHW-JTQLQIEISA-N 226.320 1.465 30 40 BDEB C#CCNC(=O)[C@@H](C#N)c1nc(C)c(C)s1 95455153 HYJZAUYWWLUAAH-SECBINFHSA-N 233.296 1.117 30 40 BDEB CO[C@@H]1CCCN(c2ccc(C#N)cn2)C1 76291064 QRQKDGGCCFQSFL-LLVKDONJSA-N 217.272 1.568 30 40 BDEB CN1CN(/C(O)=N/[C@@H]2CCC(C)(C)C2)CC1=O 329605909 HSPODIKRLXYGKL-SECBINFHSA-N 239.319 1.211 30 40 BDEB Cn1ccnc(Sc2cccc(C#N)c2)c1=O 89756762 FQSWALMBRHIMCU-UHFFFAOYSA-N 243.291 1.803 30 40 BDEB C[C@@H]1CN(C)CCN1Cc1ccc(C#N)cc1 89939274 LMJQFIYEYVVCNZ-GFCCVEGCSA-N 229.327 1.694 30 40 BDEB C#CCSc1nc(-c2ccco2)n[nH]1 18193021 LCQJKDPYEQJPIH-UHFFFAOYSA-N 205.242 1.790 30 40 BDEB in-vitro COCC(=N)[C@@](C#N)(OC)C(=O)c1ccccc1 1715853 XLVMBBXRKXOPEU-CYBMUJFWSA-N 246.266 1.444 30 40 BDEB CCOc1ccc(/C=C\C=N\NC(N)=S)cc1 8614832 ZTMPMFGKXFXYJD-PJPNQUCHSA-N 249.339 1.918 30 40 BDEB C[C@@H](NC(=O)CC#N)[C@@H]1C[C@@H]2CC[C@@H]1C2 100157725 LFQOMKVFNXQTFL-DBIOUOCHSA-N 206.289 1.841 30 40 BDEB C=C(Cl)CSc1n[nH]c(=O)n1C1CC1 8504183 NYJOFZWPCFFABD-UHFFFAOYSA-N 231.708 1.751 30 40 BDEB C#CCN(Cc1ccco1)C[C@@H](O)COCC 71904870 UEDLMWFWGKUILI-GFCCVEGCSA-N 237.299 1.112 30 40 BDEB C=C1C(C)(C)[C@@]2(C(=O)OC)CC[C@@]1(C(N)=O)C2 103708163 XEESCGPKDXISPX-OLZOCXBDSA-N 237.299 1.397 30 40 BDEB C=C(C)CN1CCN(Cc2nccn2C)[C@H](C)C1 69510701 GZYZDAQFZZPWKN-CYBMUJFWSA-N 248.374 1.502 30 40 BDEB C#Cc1cccc(NC(=O)c2cnn(C)c2)c1 15584398 LLNFPFSGMOVRRP-UHFFFAOYSA-N 225.251 1.654 30 40 BDEB C#CCNC(=O)N1C[C@@H](C)CCC[C@@H]1C 80565706 IMCHVARHQMHUCA-QWRGUYRKSA-N 208.305 1.840 30 40 BDEB C#C[C@H](C)OC(=O)c1ccc(NC(C)=O)cc1 96442442 NOAABIRYBYCPOZ-VIFPVBQESA-N 231.251 1.824 30 40 BDEB N#Cc1ncc(Br)c(Cl)n1 306367506 HYFBHQQMMGKBFU-UHFFFAOYSA-N 218.441 1.764 30 40 BDEB CC(C)C[C@H](CN)CC(=O)O[C@H](C)C#N 521396582 KJFHCNPTOKZRTN-ZJUUUORDSA-N 212.293 1.453 30 40 BDEB C=CCNC(=O)CN(Cc1ccco1)C1CC1 45004733 CXTLTTPGVBUHOX-UHFFFAOYSA-N 234.299 1.546 30 40 BDEB CC1=C2NC(C)(C)CC2=NC(C)(C)C1=O 85566876 OTBGQBSPIWKINO-UHFFFAOYSA-N 206.289 1.835 30 40 BDEB endogenous,in-man C=C1CCCN(C(=O)c2cc(C)on2)C1 618254202 OZOQFPHDKDUGAZ-UHFFFAOYSA-N 206.245 1.775 30 40 BDEB CC(C)CN/C(N)=N/Cc1ccsc1 63147170 VSAMNBQOKLXTHV-UHFFFAOYSA-N 211.334 1.808 30 40 BDEB C#Cc1cn(C)nc1NC(=O)OC(C)(C)C 667485662 JCEUBPHGLBAVDG-UHFFFAOYSA-N 221.260 1.748 30 40 BDEB OC[C@H](O)/C=N\Nc1nc2ccccc2s1 13155056 NDBAENCTDXZASY-VWJVTLSUSA-N 237.284 1.047 30 40 BDEB CC1(C)CC(=NNC(N)=S)CC(C)(C)N1O 5963554 ULRDIVDJYRREJX-UHFFFAOYSA-N 244.364 1.218 30 40 BDEB O=c1[nH]ncc(N/N=C\c2ccccn2)c1Cl 13285284 GAGAXYOOWXHGJU-ACAGNQJTSA-N 249.661 1.264 30 40 BDEB CN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1 40105620 PZUYVIHZMKJGAF-UHFFFAOYSA-N 244.703 1.462 30 40 BDEB C#CCNC(=O)NCc1ccccc1OC 30987805 QJJYQPRCXQZNQJ-UHFFFAOYSA-N 218.256 1.128 30 40 BDEB COc1cccc(/C=N/n2cnnc2)c1 121598 IUDSBXGPCQKLLY-AWNIVKPZSA-N 202.217 1.169 30 40 BDEB C=C(C)CSc1ncc(C#N)c(N)n1 36692308 HYVDZTFUOUQTBY-UHFFFAOYSA-N 206.274 1.599 30 40 BDEB O=C1[C@H](c2ccccc2)[C@H]2C=C[C@H](C2)N1O 4809098 RIMKUYAISOWOOS-QJPTWQEYSA-N 215.252 1.946 30 40 BDEB C[C@@H](Cn1cccn1)NCc1ccccc1C#N 42269766 WDJMEBCCNIPHLE-LBPRGKRZSA-N 240.310 1.933 30 40 BDEB O=C1CCC(=O)C1=NNc1ccc([N+](=O)[O-])cc1 109708049 OQULZENNUIBVLQ-UHFFFAOYSA-N 247.210 1.295 30 40 BDEB C[C@H](C#N)Sc1nnc2ccccn12 3363652 BYLJYWDKVKQJNK-SSDOTTSWSA-N 204.258 1.733 30 40 BDEB C[C@H]1C(=O)N(CC#N)C(=O)N1c1ccccc1 14169724 ADOWDBZCUNFJLP-VIFPVBQESA-N 229.239 1.367 30 40 BDEB C=CCNC(=O)NCCc1ccccn1 5631235 XKSCPFTXSHHTDX-UHFFFAOYSA-N 205.261 1.109 30 40 BDEB CO/N=[N+](/[O-])C/C(COc1ccccc1)=N/O 9226747 VWLPNGYFRQJIEP-IGHSGFNJSA-N 239.231 1.420 30 40 BDEB C=CCNC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 97016363 COBWRYNAFPCQHZ-DGCLKSJQSA-N 238.331 1.509 30 40 BDEB COc1ccc(-n2ncc(C#N)c2N)cc1Cl 32104162 GMIUIPBFPBMXGN-UHFFFAOYSA-N 248.673 1.988 30 40 BDEB CCn1c(C#N)cc(N)c1N1CCCC1 225864418 TUGSYPMJHLZTOD-UHFFFAOYSA-N 204.277 1.562 30 40 BDEB N#Cc1cccc(CN(CCO)C2CC2)c1 48065178 IDTFJORFAGRPLX-UHFFFAOYSA-N 216.284 1.515 30 40 BDEB CC[C@H](C)n1nc(COC)c(C#N)c1N 225832868 RTRQFTLUKMUBCR-ZETCQYMHSA-N 208.265 1.454 30 40 BDEB C#C[C@@H](NC[C@@H](O)c1ccccc1)[C@H]1CCCO1 390834404 YDMRTROADGGPEA-RBSFLKMASA-N 245.322 1.490 30 40 BDEB C=C(C)C(=O)OCP(=O)(OC)OC 38594921 QSKKMCIVGFSWJK-UHFFFAOYSA-N 208.150 1.549 30 40 BDEB C=C(C)CN1CCC[C@@H](C(=O)OCC)C1 40007944 JVLGKBGPJOUUBF-LLVKDONJSA-N 211.305 1.838 30 40 BDEB COC(=O)c1ccc(CCCC=O)cc1 33994147 PKKOQVAJFXOJOA-UHFFFAOYSA-N 206.241 1.995 30 40 BDEB N#CCCNC(=O)CSc1ccc(F)cc1 4564076 MHSOYLQNTMUFHO-UHFFFAOYSA-N 238.287 1.948 30 40 BDEB COC[C@H](C)OS(=O)(=O)c1cccc(N)c1 20155350 HSIAIRBPHQBYAA-QMMMGPOBSA-N 245.300 1.009 30 40 BDEB Cc1ccccc1N(C[C@@H]1CO1)C[C@@H]1CO1 1560524 OVEUFHOBGCSKSH-VXGBXAGGSA-N 219.284 1.599 30 40 BDEB COC(=O)C[C@]1(O)C=C(C)C(=O)c2ccccc21 1570449 MLWIYELTJOHTPR-CQSZACIVSA-N 246.262 1.580 30 40 BDEB N#Cc1cnc2ccccc2c1N1CCNCC1 36913117 LINKQAOAYGIVFI-UHFFFAOYSA-N 238.294 1.516 30 40 BDEB in-vitro O=C1C=CC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]4C=C[C@@H]43)[C@@H]12 104291544 BNYIXTDUIJYRGD-ZQYVOTFNSA-N 212.248 1.545 30 40 BDEB C=C(C(=O)OC)[C@H]1Cc2cc(C(C)=O)ccc2O1 13378428 VRFFYSMCJGZOPF-CYBMUJFWSA-N 246.262 1.922 30 40 BDEB biogenic C=CCCN1CCC(O[C@H]2CCOC2)CC1 84638112 ZKLWQDWYVLWTRY-ZDUSSCGKSA-N 225.332 1.832 30 40 BDEB N#Cc1cc(I)c[nH]1 95929550 MEUPPRKGBVQHPM-UHFFFAOYSA-N 217.997 1.491 30 40 BDEB C[C@@H](Oc1ccc(C=NO)cc1)C(=O)O 408845243 LRBVOAIPBJCBTD-SSDOTTSWSA-N 209.201 1.347 30 40 BDEB CCCCOC(=O)C1C(C#N)(C#N)C1(C#N)C#N 4615551 LSSUGFBWWCZCGZ-UHFFFAOYSA-N 242.238 1.027 30 40 BDEB COC(=O)CSc1ncccc1C#N 35152568 BNVPXGHMFNULJK-UHFFFAOYSA-N 208.242 1.218 30 40 BDEB C=C[C@@H](C)NC(=O)N1CCO[C@@](C)(CC)C1 195574880 CFKDHXWEYYYADH-PWSUYJOCSA-N 226.320 1.771 30 40 BDEB N#C[C@H](CO)Cc1ccc2c(c1)OCO2 85394958 FICZTBAACXJMCP-SECBINFHSA-N 205.213 1.090 30 40 BDEB Cc1cc(-c2cccnc2)c(C#N)c(=O)[nH]1 41225378 NMLCGXAAMWQEQC-UHFFFAOYSA-N 211.224 1.617 30 40 BDEB O=C(O)C1CC2(C1)CC1(CC(=NO)C1)C2 96528038 QSPMEGPEKOPYQD-UHFFFAOYSA-N 209.245 1.872 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cncn1C 620303770 DEJFRNKEIPNWNM-PHIMTYICSA-N 231.299 1.743 30 40 BDEB C=CCn1nc(C2CC=CC2)n(C)c1=O 585652161 XBQZCPMWEAVNRZ-UHFFFAOYSA-N 205.261 1.201 30 40 BDEB Cc1cc(/C=N/NC(N)=S)cc(C)c1O 84146923 UKMUIOXXVZLROO-LFYBBSHMSA-N 223.301 1.176 30 40 BDEB COc1ccc2cc(/C=N/O)c(=O)[nH]c2c1 4905222 ITDCDFATTXYXHJ-WUXMJOGZSA-N 218.212 1.345 30 40 BDEB COc1cc(C[C@@H](C#N)C(=O)O)ccc1O 19730260 YXGZHSGJNOXNQK-QMMMGPOBSA-N 221.212 1.168 30 40 BDEB N#Cc1nnn(-c2ccc(Cl)cc2)c1N 75241 PFMYTGDAJQHFNR-UHFFFAOYSA-N 219.635 1.375 30 40 BDEB CS[C@H]1C(=O)Nc2ccc(C#N)cc21 20286427 FJUDHSLBVBUTSZ-SECBINFHSA-N 204.254 1.914 30 40 BDEB in-vitro CCC[C@@H](C#N)NC(=O)[C@H](C)OCCOCC 69414680 JMMIUUITWXAJAB-QWRGUYRKSA-N 242.319 1.236 30 40 BDEB Cc1cc(C(F)(F)F)nn1CC/C(N)=N\O 12394792 LTFYWOXFTARCKJ-UHFFFAOYSA-N 236.197 1.347 30 40 BDEB CC(=O)C/C(C)=N\CC/N=C(/C)CC(C)=O 100480483 PZRFMNQRPVQCIT-FOIMCPNXSA-N 224.304 1.866 30 40 BDEB N#Cc1ccc(CN2CCC(C(N)=O)CC2)cc1 12766831 CYLJLXZDKVEGCU-UHFFFAOYSA-N 243.310 1.256 30 40 BDEB Cn1ncc(C#N)c1NC(=O)c1ccc(F)cc1 12869017 MOSOBICXWZMKBV-UHFFFAOYSA-N 244.229 1.683 30 40 BDEB CON(C)C(=O)[C@H](C)Oc1cccc(C#N)c1 49222465 IEQSLXUHQJQDDJ-VIFPVBQESA-N 234.255 1.345 30 40 BDEB C#CCNC(=O)CSc1nc2ccccc2[nH]1 7221500 VAEQYFCLRBESAF-UHFFFAOYSA-N 245.307 1.404 30 40 BDEB COCCN1C(=O)[C@@H](CC#N)c2cc(C)ccc21 218779780 CDJXTXQHJOEVGF-NSHDSACASA-N 244.294 1.985 30 40 BDEB CC(C)C(=O)NCCNCc1cccc(C#N)c1 20125188 HBOFNLOTPIHVOA-UHFFFAOYSA-N 245.326 1.420 30 40 BDEB Cc1ccc(/C=N\N=C2\NC(=O)[C@@H](C)S2)o1 9189488 XYLBGDCXHPNRDG-VWJVTLSUSA-N 237.284 1.529 30 40 BDEB N#CCOc1ccc(-c2nnco2)cc1 6588983 BVOARHIJEFMMLM-UHFFFAOYSA-N 201.185 1.639 30 40 BDEB O=C(N/C=N/O)c1ccccc1-n1ccnc1 15953983 SHPRDCQHXBUNMJ-UHFFFAOYSA-N 230.227 1.020 30 40 BDEB C(#CCN1CCOCC1)COCc1ccccc1 19372703 MYZZKCILEIFAIR-UHFFFAOYSA-N 245.322 1.539 30 40 BDEB C#CCNC(=O)N[C@@H]1CCC[C@H](SCC)C1 96452306 ZJOPDTHOENJLOK-MNOVXSKESA-N 240.372 1.983 30 40 BDEB N#Cc1cccc(NC(=O)N[C@@H]2CCOC2)c1 94890589 ZMVOEFWWKBDLCR-LLVKDONJSA-N 231.255 1.469 30 40 BDEB COC(=O)N1CC[C@@H](Nc2ncccc2C#N)C1 76063678 UVIBRRXXENGLIJ-SNVBAGLBSA-N 246.270 1.206 30 40 BDEB COC(=O)Cc1cc2c(cc1C#N)OCO2 39186588 NITMGLDLDOPWQZ-UHFFFAOYSA-N 219.196 1.002 30 40 BDEB CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1cccc(F)c1 218542896 UWPSSAYKFRLEKF-GARJFASQSA-N 239.271 1.476 30 40 BDEB CN/C(N)=N\c1nc(C)c2cc(C)ccc2n1 72406608 ZAIODKBEVWXXHC-UHFFFAOYSA-N 229.287 1.412 30 40 BDEB N#Cc1cccnc1N[C@H]1CCC[C@H]1C(N)=O 89773315 AGPIUPWVXHOJTF-ZJUUUORDSA-N 230.271 1.019 30 40 BDEB C[C@@H](C#N)Sc1nnnn1C(C)(C)C 39998295 CSVHNDWZNYRJBY-LURJTMIESA-N 211.294 1.432 30 40 BDEB CC(=O)CC(=O)ONC(=O)c1ccc(C)cc1 16292025 RVKCQOAUVWAZQC-UHFFFAOYSA-N 235.239 1.162 30 40 BDEB c1ccc2c(c1)CC/C2=N\OC[C@H]1CO1 17968557 MPOHYJRZDMKDNL-LRZCVGBLSA-N 203.241 1.752 30 40 BDEB CNC(=S)N/N=C(\C)c1ccc(C)o1 5787640 WOWWZVGMTGYUJG-YRNVUSSQSA-N 211.290 1.406 30 40 BDEB C=CCCC(=O)NCC1(OC)CCSCC1 618254552 BAPFGMAWXMFWFH-UHFFFAOYSA-N 243.372 1.981 30 40 BDEB COCC(=O)Nc1ccc(C#N)c(Cl)c1 40473476 YAVUEQGIESASLR-UHFFFAOYSA-N 224.647 1.797 30 40 BDEB N#Cc1cc(C(=O)c2ccccc2O)c[nH]c1=O 100926106 CAWDULUPTBWGMY-UHFFFAOYSA-N 240.218 1.183 30 40 BDEB CN(C)CCNCc1ccc(C#N)cc1 22173795 DWOXVBNFWCMWBV-UHFFFAOYSA-N 203.289 1.209 30 40 BDEB in-vitro C=CCOC(=O)[C@H](C)NC(=O)c1cccs1 84098886 IYLOHWLJPCEBMW-QMMMGPOBSA-N 239.296 1.596 30 40 BDEB C=CCn1nnc(Cc2ccccc2C)n1 89690461 WOHOODOKQDIBLC-UHFFFAOYSA-N 214.272 1.758 30 40 BDEB CCN(CCO)Cc1ccc(C#N)cc1 31945976 VINHYKOXLZLCOW-UHFFFAOYSA-N 204.273 1.372 30 40 BDEB N#CC(C#N)C(=O)c1ccc([N+](=O)[O-])cc1 34569303 ZADNKSKXKOSWGQ-UHFFFAOYSA-N 215.168 1.441 30 40 BDEB C#CC[C@@H](C)OC(=O)c1ccc2nncn2c1 83785125 HWZYDVNKHNPWSS-SECBINFHSA-N 229.239 1.298 30 40 BDEB Clc1ccc(/C=N/n2cncn2)cc1 248337 WVZXERQNQLNDTH-LFYBBSHMSA-N 206.636 1.814 30 40 BDEB C(=N/N1CCOCC1)\c1ccc2[nH]ccc2c1 19894227 GUVRQQWNOFPLAK-XNTDXEJSSA-N 229.283 1.834 30 40 BDEB CC1=CC(=O)C(/C=C(\C)[N+](=O)[O-])=CC1=O 1565541 ZFKNLSXWJGXOPL-QPJJXVBHSA-N 207.185 1.191 30 40 BDEB N#Cc1ccc(CN2CCC[C@@H]2C(N)=O)cc1 20294748 DMBMIINACDEFKT-GFCCVEGCSA-N 229.283 1.008 30 40 BDEB N#Cc1cc(N2C[C@@H]3CCC[C@]3(CO)C2)ccn1 599173591 CWWLPSUKPXXFBI-SMDDNHRTSA-N 243.310 1.552 30 40 BDEB Cc1ccc(OC[C@H]2CO[S@@](=O)O2)cc1 4954172 SGQZGWZFULSXTC-BONVTDFDSA-N 228.269 1.368 30 40 BDEB C=CCOC(=O)O[C@H](C)C(=O)OCC=C 6442736 YSCKXVBYNFVUND-MRVPVSSYSA-N 214.217 1.443 30 40 BDEB CN(CC#N)C(=O)[C@@H]1C[C@H]1c1cccc(F)c1 69521312 WZPICMWHSMGEDD-NWDGAFQWSA-N 232.258 1.911 30 40 BDEB C=C(Br)CN1C(=O)NC(C)(C)C1=O 69558353 PDUABZKTRKAUPO-UHFFFAOYSA-N 247.092 1.225 30 40 BDEB CC(C)N(CC(=O)O)Cc1cccc(C#N)c1 37994766 RLACJWKPTHCIEZ-UHFFFAOYSA-N 232.283 1.853 30 40 BDEB O=C(NC[C@H]1CO1)c1c(F)cccc1F 95097040 JSZVCLFAOUJLFS-LURJTMIESA-N 213.183 1.093 30 40 BDEB N#C/C(=N\Nc1cccc(F)c1)C(N)=S 100973055 QORHHQKGPKKIEF-RIYZIHGNSA-N 222.248 1.403 30 40 BDEB C#C[C@@H](C)NC(=O)OCc1ccccc1 95774740 PKTVPNRRPSWWMS-SNVBAGLBSA-N 203.241 1.935 30 40 BDEB N#C/N=C/N1CCN(c2ccccc2)CC1 18044162 KYCGJOLJIDMUOE-SDNWHVSQSA-N 214.272 1.318 30 40 BDEB CC(=O)/N=C(/Cc1ccccc1)C(=O)O 19862918 FJNNBNNLEUMDIQ-BENRWUELSA-N 205.213 1.301 30 40 BDEB O=C(CCCCCCCCC(=O)NO)NO 5496762 FMFRFPZGENUMQQ-UHFFFAOYSA-N 232.280 1.118 30 40 BDEB CCCOS(=O)(=O)c1ccccc1N 20155250 AVHUPGIVYVQMNT-UHFFFAOYSA-N 215.274 1.384 30 40 BDEB C#CCN1CCN(c2cccc(C)c2)CC1 41636267 SGVGPYWJWORHPO-UHFFFAOYSA-N 214.312 1.750 30 40 BDEB COc1c(C#N)cc(C(=O)O)cc1C#N 26508612 YTGOMZFWOSYMLN-UHFFFAOYSA-N 202.169 1.137 30 40 BDEB CC[C@@H]1O[C@@]2(C)CC(C#N)(C#N)[C@@]1(C#N)C(=N)O2 102939718 BAVYCPDCCNBABH-MKPLZMMCSA-N 244.254 1.453 30 40 BDEB C#CCn1cnc(-c2cccc(F)c2)c1N 100761239 BVQPQNWCZLPSGH-UHFFFAOYSA-N 215.231 1.905 30 40 BDEB COC(=O)Cc1cc(OC)ccc1C#N 26895585 ASYGPOOUPDVJII-UHFFFAOYSA-N 205.213 1.282 30 40 BDEB CCCOc1ccc(/C=N/n2cnnc2)c(O)c1 3244709 SFVJHZPPSGVGEZ-VIZOYTHASA-N 246.270 1.655 30 40 BDEB C[C@]1(C2CCCCC2)NC(=O)N(CCC#N)C1=O 12868959 CBZFFAGNHRZGFH-CYBMUJFWSA-N 249.314 1.791 30 40 BDEB C#CCN(Cc1ccco1)C(=O)[C@H]1CCCO1 62898994 CVKJKTSHVLXDBV-GFCCVEGCSA-N 233.267 1.420 30 40 BDEB Cc1cc(=O)n2c(C)csc2c1C#N 4218226 YQLHSTADBBGTBK-UHFFFAOYSA-N 204.254 1.850 30 40 BDEB in-vitro C=CCNC(=O)c1nc(SC)ncc1Cl 9183947 GYGXNCTWXIYKHK-UHFFFAOYSA-N 243.719 1.768 30 40 BDEB C=CCN(CC(=O)O)C(=O)c1ccc(C)n1C 92462186 FYPFSBPLFRDXQV-UHFFFAOYSA-N 236.271 1.046 30 40 BDEB C#CCCCCNC(=O)Nc1cc(OC)ncn1 96008676 MTIXHPYWTWRFKN-UHFFFAOYSA-N 248.286 1.410 30 40 BDEB CCn1cc(C#N)c(=O)n([C@@H]2C=CCCC2)c1=O 83843352 ZCENEYNXLHKPOZ-LLVKDONJSA-N 245.282 1.183 30 40 BDEB C=CCC[C@H](O)CN1CCN(C2CC2)CC1 95966191 HHNQZBDIHLEDQU-ZDUSSCGKSA-N 224.348 1.094 30 40 BDEB N#CC1CCN(C(=O)Cc2ccccc2)CC1 32015586 NNDZYSLQLVOWOR-UHFFFAOYSA-N 228.295 1.991 30 40 BDEB COc1cc(/C=C/C(N)=O)ccc1OCC#N 42521290 MXBLRLWVVBPESM-HWKANZROSA-N 232.239 1.096 30 40 BDEB CC1=CC(=O)/C(=C\Nc2cccc(C)n2)C(=O)O1 102493841 VYXFGPCTDHDCIE-JXMROGBWSA-N 244.250 1.716 30 40 BDEB O=C1C=C/C(=N/Nc2nccs2)C(O)=C1 100798681 UVQWEDPLIFNWSH-XFFZJAGNSA-N 221.241 1.492 30 40 BDEB in-vitro COc1ccc(NC(=O)C2(C#N)CC2)c(OC)c1 126231623 WVHNFWGACXEVCS-UHFFFAOYSA-N 246.266 1.946 30 40 BDEB N#CCC1=NN(c2ccccc2)[C@@H](N)[C@@H]1C#N 19813993 NSFAUZHSHKBMTJ-ZYHUDNBSSA-N 225.255 1.201 30 40 BDEB CC(C)NC(=O)NCC#Cc1ccccc1 40501910 GHTUJDMAIMBLQO-UHFFFAOYSA-N 216.284 1.746 30 40 BDEB O=S(=O)(OCCCCO)c1ccccc1 1694269 PEBQKSNSJFZVEV-UHFFFAOYSA-N 230.285 1.164 30 40 BDEB COc1ccc(OC)c(/C=N\C(C)(C)CO)c1 100523407 VFZFPMUDRKPLRS-ZSOIEALJSA-N 237.299 1.894 30 40 BDEB c1cc2c(c(OC[C@H]3CO3)c1)OCCO2 501358 DOGPQVKVYVMFRU-MRVPVSSYSA-N 208.213 1.235 30 40 BDEB CCCCCCCCCNC(=O)C(=O)NC 105453240 YJVJOFGQSMIFPN-UHFFFAOYSA-N 228.336 1.599 30 40 BDEB N#CC[C@@H](c1ccccc1)n1ncccc1=O 61966099 MSBYVVNDOIUMBK-LBPRGKRZSA-N 225.251 1.746 30 40 BDEB C#CCNC(=O)[C@H](C)Sc1cccc(OC)c1 27663761 RDXGYKWRVKWQTD-JTQLQIEISA-N 249.335 1.925 30 40 BDEB CCCNC(=O)COc1ccc(C#N)cc1 3310018 HOXAFVMILIONOY-UHFFFAOYSA-N 218.256 1.463 30 40 BDEB C=CCN1Cc2cccc(OC)c2O[C@@H](C)C1=O 64542499 FMXZVXIASGVSDC-JTQLQIEISA-N 247.294 1.991 30 40 BDEB O=C1CS/C(=N\N=C\c2ccccc2)N1 6514354 PYLFIXICMYGMMZ-IZZDOVSWSA-N 219.269 1.240 30 40 BDEB CC(C)[C@H]1CN(C)CCN1Cc1ccc(C#N)o1 97139303 WWGRCJFHKKEHRN-CQSZACIVSA-N 247.342 1.923 30 40 BDEB COC(=O)[C@H]1O[C@@]1(C)c1cc(F)ccc1F 84324094 IIIWYMBBXZEZEL-KOLCDFICSA-N 228.194 1.752 30 40 BDEB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H]2C#N)cc1 166000161 USNUCVNHMLAAPV-MWLCHTKSSA-N 221.281 1.681 30 40 BDEB N#Cc1ccc(N2CCC(C(=O)O)CC2)c(F)c1 37412502 PRIBYGMQFDTLJJ-UHFFFAOYSA-N 248.257 1.998 30 40 BDEB in-vitro CCCCN(CC(N)=O)Cc1ccccc1C#N 45805568 VZUVGYLWLZAAHZ-UHFFFAOYSA-N 245.326 1.646 30 40 BDEB C=CCSc1n[nH]c(=O)[nH]c1=S 1747420 YVNZQPSTERHKML-UHFFFAOYSA-N 201.276 1.106 30 40 BDEB COc1ccccc1/C=N\C(C)(C)CO 100523474 YSMFFHAWHLIZRI-JYRVWZFOSA-N 207.273 1.885 30 40 BDEB C/C(=N\N=C(N)N)c1ccc(Cl)s1 33525478 HPDVDIIKIMYONM-NYYWCZLTSA-N 216.697 1.399 30 40 BDEB CC(=O)c1c[nH]c(C(=O)N(C)C[C@@H](C)C#N)c1 53733036 XJJMDMUKXBJMMT-QMMMGPOBSA-N 233.271 1.449 30 40 BDEB C[C@@]12CC[C@H](O1)[C@H]1C[N+](C)(CCC#N)C[C@@H]12 103972469 IZORIPWHIMIGJJ-KLSMXZSUSA-N 221.324 1.544 30 40 BDEB C[C@@H]1C(C#N)(C#N)[C@]2(C#N)C(=N)O[C@]1(C)O[C@@H]2C 101040226 JVTPPBDUXQMTCU-NUODRBITSA-N 244.254 1.308 30 40 BDEB N#Cc1cc(N2CCC(CC(N)=O)CC2)ccn1 61815116 OEIKKEYBNZUPFJ-UHFFFAOYSA-N 244.298 1.045 30 40 BDEB C=C(Cl)CN1C[C@@H](C(N)=O)CC[C@@H]1C 69509388 UHSDQSVUZBZLNG-IUCAKERBSA-N 216.712 1.325 30 40 BDEB N#CCO/N=C/C(=O)Nc1ccc(F)cc1F 4110373 PUHYFEHGIKZHPQ-MKMNVTDBSA-N 239.181 1.429 30 40 BDEB C=CCc1c(C(=O)OC)c2n(c(=O)c1O)CCC2 26897273 DCGQXJIJZYGQSK-UHFFFAOYSA-N 249.266 1.015 30 40 BDEB Cc1cc(N2CCN(C(C)C)CC2)ncc1C#N 72223699 OPDTWMXHRYMLEF-UHFFFAOYSA-N 244.342 1.792 30 40 BDEB Cc1ccc2c(c1)[C@H](CC#N)C(=O)N2C 218747256 QWOJZWWUAIETBA-VIFPVBQESA-N 200.241 1.969 30 40 BDEB CCN1CCN(c2ccc(N)cc2C#N)CC1 41020161 VMRVPZCOZRAHHA-UHFFFAOYSA-N 230.315 1.282 30 40 BDEB CC(C)(C)OC(=O)N1CC(F)(C=O)C1 95743224 ISYAISBXCKGQPD-UHFFFAOYSA-N 203.213 1.144 30 40 BDEB C#CCNC(=O)N1CCc2ccccc2CC1 98010287 JNKMFFGGCPPREH-UHFFFAOYSA-N 228.295 1.430 30 40 BDEB Cc1nn(C)cc1CN(CCC#N)CCC#N 152841095 RMWNSXXPQQPVNM-UHFFFAOYSA-N 231.303 1.358 30 40 BDEB CN(C(=O)C1(C#N)CC1)c1ccccc1 42381994 QXSQYPMMRLPGFF-UHFFFAOYSA-N 200.241 1.953 30 40 BDEB C/N=C(\N)SCC(=O)N(C(C)C)C(C)C 29496668 IHYRRWOJHGINFG-UHFFFAOYSA-N 231.365 1.310 30 40 BDEB CC1=CC(=O)C(c2ccc(O)cc2O)=CC1=O 1714067 FPRQBPANBIUPAH-UHFFFAOYSA-N 230.219 1.579 30 40 BDEB Cc1nc(C(=O)NC2CCCC2)ccc1C#N 32815840 CMCPLNVSSIBMJF-UHFFFAOYSA-N 229.283 1.934 30 40 BDEB Cc1ncsc1CCn1cnc(C#N)n1 61842866 RCNJKTCIAAHBGF-UHFFFAOYSA-N 219.273 1.157 30 40 BDEB COc1ccc(/C=N/OCC(=O)O)cc1 3167350 SHNNDTPBBAXFPC-IZZDOVSWSA-N 209.201 1.130 30 40 BDEB in-vitro O/C(=N\CCN1CCCCC1)C(F)(F)F 35999429 HKUVWYASAXGKHD-UHFFFAOYSA-N 224.226 1.991 30 40 BDEB N#CCNC(=O)c1cc(Cl)c2c(c1)OCO2 58191964 UTQQLIBUMPTCQU-UHFFFAOYSA-N 238.630 1.322 30 40 BDEB CSC(=N)N/N=C/c1ccc(C(=O)O)cc1 19791785 FHAGFKCZSVMQOU-WUXMJOGZSA-N 237.284 1.606 30 40 BDEB C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1O 13305362 KISFKKYLFKRYME-QWHCGFSZSA-N 234.251 1.965 30 40 BDEB biogenic CC(C)NS(=O)(=O)c1cccc(C#N)c1 6314632 OKKAJYBALWPQJM-UHFFFAOYSA-N 224.285 1.245 30 40 BDEB in-vitro C=C[C@H](C)NC(=O)NCCC1(C)OCCO1 97115822 MWHKNRZEUPHOQN-VIFPVBQESA-N 228.292 1.013 30 40 BDEB C/N=C(\NCCCOCC(C)C)N[C@H]1C[C@@H]1C 95397720 NNRITKKUWBAEGS-RYUDHWBXSA-N 241.379 1.623 30 40 BDEB C=C(C)COC(=O)c1cccc(C(=O)OC)n1 95953030 XBBABFFCPYMRQV-UHFFFAOYSA-N 235.239 1.601 30 40 BDEB CC[C@@H](/C(=N/O)C1CC1)S(=O)(=O)CC 96524627 GEYLXGNQOICOLR-VPOJCXOPSA-N 219.306 1.440 30 40 BDEB C[C@]1(C(C#N)(C#N)C(C#N)C#N)CCCC1=O 100252753 FVGOPCMLGQQXEL-NSHDSACASA-N 226.239 1.443 30 40 BDEB N#Cc1ccc(OC2CCNCC2)nc1 51865614 DMACRLJFNVJPNR-UHFFFAOYSA-N 203.245 1.084 30 40 BDEB COc1ccc(C#C[C@@H](O)C(F)(F)F)cc1 2041533 GCAPCQLCSDANQB-SNVBAGLBSA-N 230.185 1.970 30 40 BDEB O=C[C@H]1CN(Cc2ccccc2)CCO1 20443387 MFMQDDHBWDYTLL-GFCCVEGCSA-N 205.257 1.086 30 40 BDEB in-vitro CC(C)(C)O[C@@H](O[C@]1(C)COC1=O)[C@]1(C)CO1 5665327 FMZSUZDFSWOGEV-WCQGTBRESA-N 244.287 1.249 30 40 BDEB CC1(C)C/C(=N/O)C[C@](C)(S(=O)(=O)O)C1 5734316 QXCBQYMBVRDFTF-CBFJXKFUSA-N 235.305 1.673 30 40 BDEB N#Cc1cccc(CN[C@H]2CC[C@H](N)CC2)c1 100809351 UQLBVNGVSJHJMO-OKILXGFUSA-N 229.327 1.918 30 40 BDEB COc1cccc(-n2ncc(C#N)c2N)c1 32012910 NTRXVZCMDMXZIN-UHFFFAOYSA-N 214.228 1.335 30 40 BDEB in-vitro CCCCCCCCS(=O)(=O)NC 1602586 QIMRKDBNYAFQHZ-UHFFFAOYSA-N 207.339 1.896 30 40 BDEB N#C[C@]1(C(N)=O)O[C@H]1c1ccccc1Cl 1737095 WCSCPOAGZYIJED-WPRPVWTQSA-N 222.631 1.159 30 40 BDEB C=CCNC(=O)Cc1cc(OC)ccc1OC 20447741 QSRFBPLJUBLWLI-UHFFFAOYSA-N 235.283 1.549 30 40 BDEB CC/N=C(/NCC)NCCNCc1ccccc1 58166011 BQQFYEOEOFWIRM-UHFFFAOYSA-N 248.374 1.351 30 40 BDEB C=C(C)C(=O)OCC(=O)NCc1ccccc1 3331713 KQJPDGXFYVTKFU-UHFFFAOYSA-N 233.267 1.422 30 40 BDEB N#Cc1ccc(Cl)cc1N1CC(CO)C1 84988460 YKHLQURFZMNNJQ-UHFFFAOYSA-N 222.675 1.640 30 40 BDEB CN/C(N)=N/Cc1ccc2cc(OC)ccc2c1 95958191 IUOPXIRPJDWPLU-UHFFFAOYSA-N 243.310 1.883 30 40 BDEB C=CCN1C(=O)N/C(=C/c2ccoc2)C1=O 409141375 ILOFDWFQNGFHNL-RMKNXTFCSA-N 218.212 1.358 30 40 BDEB N/C(Cc1ccc(F)c(F)c1F)=N\O 75932101 BTDWTBKMILKBJK-UHFFFAOYSA-N 204.151 1.393 30 40 BDEB O=C(O)CO/N=C/c1cccn1-c1ccccc1 226032931 YJPSZSUYPGQDMV-NTEUORMPSA-N 244.250 1.912 30 40 BDEB COc1ccc(OC)c(C#CC(C)(C)O)c1 95632940 NOGFYASJSONHDS-UHFFFAOYSA-N 220.268 1.826 30 40 BDEB Cc1ccc(/C(O)=N/c2nnnn2C)cc1C 514950 JHLPCYACTZTZGM-UHFFFAOYSA-N 231.259 1.463 30 40 BDEB CC1=NOC(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 17197806 BLHMUVYAYXTPCU-POHAHGRESA-N 232.195 1.911 30 40 BDEB COc1cccc(/C=N/[N+](C)(C)C)c1O 1667888 XDGILBIMWMRUKA-UHFFFAOYSA-O 209.269 1.441 30 40 BDEB Nc1ccccc1S(=O)(=O)OCC1CC1 20155315 IMGKPPKHLDBETM-UHFFFAOYSA-N 227.285 1.384 30 40 BDEB C#CCOc1c(C#N)c(C(F)(F)F)nn1C 3052695 HNSFYJXQAGIMJO-UHFFFAOYSA-N 229.161 1.323 30 40 BDEB CC(C)/N=C(/C(=O)NC(C)C)C(F)(F)F 3161557 PMCHXAOZMYGJAM-QPEQYQDCSA-N 224.226 1.923 30 40 BDEB C[C@@H]1CN(C(=O)c2cccc(C#N)c2)[C@H](C)CO1 35208115 XNCFLRFHKLSEPF-GHMZBOCLSA-N 244.294 1.808 30 40 BDEB CCOC(=O)[C@@](C)(C#N)Cc1ccncc1 82163129 XMLURGUDYJVFPJ-GFCCVEGCSA-N 218.256 1.717 30 40 BDEB in-vitro C=CCOC(=O)C[C@H](C)NC(=O)C1CCCC1 66150788 VGFCDOQOKHHUNW-JTQLQIEISA-N 239.315 1.801 30 40 BDEB C=C(C)CN[C@H](C(=O)N1CCOCC1)C(C)C 96492106 KLSZXPXVADRZLM-LBPRGKRZSA-N 240.347 1.036 30 40 BDEB C=C[C@@H](C)[C@@H](NC(=O)c1ccncc1)C(=O)OC 95459595 PDBVWAHNYKZXCI-MWLCHTKSSA-N 248.282 1.175 30 40 BDEB CN=C(NCc1ccco1)NCc1ccco1 78748078 RNTNIEPUCKQGCJ-UHFFFAOYSA-N 233.271 1.738 30 40 BDEB CN(c1cccc(C#N)c1)[C@@H]1CCNC1 86432759 PIRIJNWQIDOGCM-GFCCVEGCSA-N 201.273 1.356 30 40 BDEB CN(Cc1ccncc1)c1cc(C#N)ccn1 36776863 OGWWIPVLTAPQPN-UHFFFAOYSA-N 224.267 1.985 30 40 BDEB Cc1cc(C#N)cnc1N1CCN(C)CC1 72222553 YMPYEPAXFYURBU-UHFFFAOYSA-N 216.288 1.014 30 40 BDEB CC(C)COCC/N=C(\N)N(C)C1CC1 195559323 UMGPPWRPDBOJSL-UHFFFAOYSA-N 213.325 1.068 30 40 BDEB C#CCN1CCC[C@@H](CNC(=O)CCC)C1 84739892 WNNLMTQGWJIJIC-LBPRGKRZSA-N 222.332 1.248 30 40 BDEB N#Cc1ccc(NC[C@H]2CCCOC2)nc1 38046387 BDQQEVCYYODJMV-LLVKDONJSA-N 217.272 1.792 30 40 BDEB CCN(CC)/C(N)=N/CCOC1CCCC1 170908301 WEWRBLQKVXCJAB-UHFFFAOYSA-N 227.352 1.602 30 40 BDEB N#CCc1ccccc1C[n+]1ccccc1N 128089 WESPHODAZVZGJW-UHFFFAOYSA-O 224.287 1.671 30 40 BDEB COC(=O)[C@@H]1CC(C)(C)N(OC(C)=O)C1(C)C 3972129 KSWKLBFXRCFELO-VIFPVBQESA-N 243.303 1.517 30 40 BDEB in-vitro C#C[C@@](C)(O)[C@H]1C[C@H](CC(=O)O)C1(C)C 4958433 FZCUXHXSOMOLQL-VDDIYKPWSA-N 210.273 1.508 30 40 BDEB C#CCNC(=O)CN1CCCc2ccccc21 7115105 AIICXDABPLLKSO-UHFFFAOYSA-N 228.295 1.189 30 40 BDEB CC(C)=NNC(=S)NNc1ccccc1 59371093 OWYNHOMTDOREDV-UHFFFAOYSA-N 222.317 1.873 30 40 BDEB C#Cc1cccc(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])c1 47249588 JRKCPVBWMORGOF-WDEREUQCSA-N 230.223 1.272 30 40 BDEB C/C(=N\O)c1ccc(-n2cncn2)cc1 12505807 VVOXRSCTXMFUFJ-MDWZMJQESA-N 202.217 1.466 30 40 BDEB in-vitro C=CCNC(=O)NCc1ccc(F)cc1 12773131 HXDMCIHKJUJALB-UHFFFAOYSA-N 208.236 1.811 30 40 BDEB C#CCN(CCO)Cc1ccccc1OC 69516777 WUNXSYVGUCBZAC-UHFFFAOYSA-N 219.284 1.123 30 40 BDEB CC(C)[C@H](N)C(=O)NCc1cccc(C#N)c1 37748646 WRQHURZVMPMEEL-LBPRGKRZSA-N 231.299 1.158 30 40 BDEB CO[C@H](Cn1cnc(C#N)n1)c1ccc(F)cc1 530098404 UZJAESMHAQGKSQ-LLVKDONJSA-N 246.245 1.677 30 40 BDEB Cc1[nH][nH]c(=NC[C@H]2C[C@H]3CC[C@H]2C3)c1C#N 572740831 KUQWNSMIVFJMCR-GARJFASQSA-N 230.315 1.860 30 40 BDEB COC(=O)C(F)(F)C(F)(F)OC(F)(F)F 5700784 CTFPDAPIMZVSSO-UHFFFAOYSA-N 244.062 1.924 30 40 BDEB CCOC(=O)[C@]1(C#N)C(C#N)(C#N)C1(CC)CC 4974550 LXMFDDLRYDCCOL-ZDUSSCGKSA-N 245.282 1.913 30 40 BDEB C/N=C(\NC)NCc1cccc2cccnc12 69350355 IGKKHXMHJLUXFC-UHFFFAOYSA-N 228.299 1.530 30 40 BDEB C=CCN1C(=O)C2(OCCCO2)c2ccccc21 3121066 KYCROIFSNXZNDI-UHFFFAOYSA-N 245.278 1.809 30 40 BDEB C[C@H](C#N)OC(=O)c1cc(=O)[nH]c2ccccc12 4829363 WCNJYVFXCKSEDW-MRVPVSSYSA-N 242.234 1.597 30 40 BDEB N#Cc1cc(N[C@@H]2CCCOC2)ccn1 71014191 BCEJIWCOXJAPKJ-SNVBAGLBSA-N 203.245 1.544 30 40 BDEB CCOC(=O)CCCCCn1cnc(C#N)n1 71292721 SVRWTVMOMLTGLU-UHFFFAOYSA-N 236.275 1.273 30 40 BDEB C=CC[C@@H](C)[C@@H](C)N1C[C@@H](O)C[C@H]1C(=O)OC 97084411 OYUOCBIJPCJSRR-WYUUTHIRSA-N 241.331 1.195 30 40 BDEB S=C(N/N=C/c1ccccn1)N1CCCC1 38811197 CDKSNQKTMAIJQM-UKTHLTGXSA-N 234.328 1.386 30 40 BDEB C[C@]1(O)CC(=O)C=C(c2cccnc2)C1 40538552 DUORREVZENFZDF-GFCCVEGCSA-N 203.241 1.579 30 40 BDEB CCOc1cc([N+](=O)[O-])cc(C#N)c1O 225291236 YGUNRIODVDQHAN-UHFFFAOYSA-N 208.173 1.571 30 40 BDEB C=C[C@@H](C)NC(=O)N1CC[C@H](OCCOC)C1 195571910 IDSDOVMMHVOGHF-MNOVXSKESA-N 242.319 1.008 30 40 BDEB CC(C)(C)OC(=O)NCC12CC(C=O)(C1)C2 258830895 IZFLQRGYSHPHTC-UHFFFAOYSA-N 225.288 1.880 30 40 BDEB C[C@H](O)CC#Cc1ccc(N(C)C)cc1 95633023 KXJWCVMRFXZGMB-NSHDSACASA-N 203.285 1.875 30 40 BDEB O=C1C=CC(=O)c2c(Cl)ccc(O)c21 1725263 GJLFRAOUTIXEIN-UHFFFAOYSA-N 208.600 1.981 30 40 BDEB C[C@H]1CN(c2ncccc2C#N)CC(C)(C)O1 44477564 ZCAABZLEYLONOK-JTQLQIEISA-N 231.299 1.957 30 40 BDEB N#C/N=C(\N)c1ccc(C(F)(F)F)cc1 4394390 SGACWMMBHFWJCW-UHFFFAOYSA-N 213.162 1.892 30 40 BDEB N#Cc1cccc([C@@H]2NC(=O)[C@H]3CCCCN32)c1 65592488 VCIQAEJIYHXXLY-CHWSQXEVSA-N 241.294 1.541 30 40 BDEB Cc1cc(C)c(C#N)c(S[C@H]2CCOC2=O)n1 5643210 XWHUUKWPKVXPQE-JTQLQIEISA-N 248.307 1.978 30 40 BDEB O=C1CCCC(=O)C1=C1N[C@H]2CCCC[C@@H]2N1 8991781 UXEVLEVVUWGYOK-IUCAKERBSA-N 234.299 1.024 30 40 BDEB O=S1(=O)CC[C@H](/N=C/c2ccc(F)cc2)C1 16741265 GNKKVRFKRMBLSP-DELQEKLWSA-N 241.287 1.432 30 40 BDEB C[C@H](C#N)CNC(=O)Cc1ccccc1O 93412380 UHKNGJFSKNRQSA-SECBINFHSA-N 218.256 1.211 30 40 BDEB N#CCCN1CCCC[C@H]1Cn1cccn1 71876973 RZVYYQIILVRQNB-LBPRGKRZSA-N 218.304 1.651 30 40 BDEB CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccccc1 218022181 HYOIDQCMWBUYOL-SDDRHHMPSA-N 235.308 1.727 30 40 BDEB O=C[C@@H]1C[C@@H]1S(=O)(=O)c1ccccc1 217983642 KUTNLWOFAGJDLI-WPRPVWTQSA-N 210.254 1.048 30 40 BDEB N#Cc1ccc(N2CCC(CN)CC2)cc1 44514634 ZXSNMIVPHNSVRN-UHFFFAOYSA-N 215.300 1.733 30 40 BDEB N#C[C@@H](CN1CCCC1)[C@@H](O)c1ccccc1 48252169 OZRKCVSFDSKHPT-KBPBESRZSA-N 230.311 1.956 30 40 BDEB C=C[C@H](C)NC(=O)NCC1(OC)CCC1 97235951 BKGLTBRNZPKELR-VIFPVBQESA-N 212.293 1.429 30 40 BDEB C=CCCC(=O)N1CC(N2C[C@H]3CCC[C@H]3C2)C1 1888856627 MFORPIITZYTFFZ-BETUJISGSA-N 248.370 1.895 30 40 BDEB CC(=O)C(=NNc1ccccc1[N+](=O)[O-])C(C)=O 5225805 NXAYCMAUERMXAJ-UHFFFAOYSA-N 249.226 1.541 30 40 BDEB N#CCCNC(=O)CN1CCC[C@@H]2CCCC[C@H]21 40473961 TXDDMPNPIMTGPM-QWHCGFSZSA-N 249.358 1.671 30 40 BDEB C=CCN1CCN(c2nc(C)cs2)CC1 47890156 BTSFHBGDSSCISX-UHFFFAOYSA-N 223.345 1.760 30 40 BDEB Cc1cc(O)n(Cc2ccccc2)c(=O)c1C#N 13120000 YSQOCAKXILHFQX-UHFFFAOYSA-N 240.262 1.782 30 40 BDEB COc1ccccc1CN(CC#N)CCO 65587961 ZLSHCFBZZJBGCI-UHFFFAOYSA-N 220.272 1.013 30 40 BDEB C#CCOc1cc(F)ccc1NC(C)=O 95401244 OKKIFYXHOLRRAR-UHFFFAOYSA-N 207.204 1.796 30 40 BDEB CO[C@H]1[C@@H](/C=C/C(C)=O)O[C@H]2OC(C)(C)O[C@@H]21 38306696 OQISWJYJRSDORX-MTQITTIQSA-N 242.271 1.023 30 40 BDEB CCOCCn1c(C#N)cc(N)c1N(C)C 225863785 LAMWGDQHDJQBPZ-UHFFFAOYSA-N 222.292 1.044 30 40 BDEB CC(=O)N1c2ccccc2[C@@H]2O[C@H]2[C@@H]1C 196286080 HUYBYZOPWRMUER-QILRFPOHSA-N 203.241 1.882 30 40 BDEB CCOC(=O)O/N=C(\N)c1ccccc1 96307088 DQWWAUALEZIYHR-UHFFFAOYSA-N 208.217 1.480 30 40 BDEB Cn1cnc2c(C#C[Si](C)(C)C)ncnc21 1888990270 LOPJQPSMNMRYLX-UHFFFAOYSA-N 230.347 1.592 30 40 BDEB COc1ccc(/C=C/C(C)=N\NC(N)=S)cc1 6157843 LHHIWFIZRSMHOO-JWPZEYBRSA-N 249.339 1.918 30 40 BDEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\C(N)=O 11544824 CLECQSUTSRPRMN-MSPACXIBSA-N 207.273 1.423 30 40 BDEB C=CC(OC(=O)/C=C/C)OC(=O)/C=C/C 1586647 KVUPDWMFCGXHBN-NSLJXJERSA-N 210.229 1.737 30 40 BDEB C=CCNC(=O)Nc1nnc(-c2ccco2)o1 38550580 PLNLBSFDPFIGPJ-UHFFFAOYSA-N 234.215 1.637 30 40 BDEB CC#C[C@@](O)(C(=O)OC)c1ccccc1 1705513 WZZYNHDSJKOOJS-LBPRGKRZSA-N 204.225 1.071 30 40 BDEB O=C(CSc1nccn1-c1ccccc1)NO 4249532 RSNKJFPMFSTGDQ-UHFFFAOYSA-N 249.295 1.470 30 40 BDEB CC(/C=C\c1ccccc1)=N/NC(N)=S 8556995 AIVYBZNYDAYFOK-VBKTUFRMSA-N 219.313 1.909 30 40 BDEB CN(C)c1ccc(/C=N\c2ncn[nH]2)cc1 101958117 VDGRGVXOXODPKW-GHXNOFRVSA-N 215.260 1.621 30 40 BDEB N/C(Cn1c(C(F)F)nc2ccccc21)=N\O 13640702 RLFDCWSJSKYOOS-UHFFFAOYSA-N 240.213 1.720 30 40 BDEB CN(CCCNC(=O)/C=N/O)Cc1ccccc1 5033207 PPYSHLXGFZUNFW-XNTDXEJSSA-N 249.314 1.085 30 40 BDEB C=CCn1c(S)nnc1-c1cnccn1 5456878 MMLSOLMKEDLYOV-UHFFFAOYSA-N 219.273 1.210 30 40 BDEB in-vitro N#CCC(=O)NCCc1ccc(F)cc1 6667118 XSWSVEVQVGNYJR-UHFFFAOYSA-N 206.220 1.398 30 40 BDEB N#C[C@@H]1CN(Cc2ccccc2)Cc2ccnn21 503720275 QNHMVYBMAAMABE-CQSZACIVSA-N 238.294 1.964 30 40 BDEB COc1nc(C)ccc1CN1C[C@@H]1C#N 13208838 KOYMTVWMCXDJNV-XLLULAGJSA-N 203.245 1.106 30 40 BDEB in-man C=CCn1nc(C)n(C2CCCC2)c1=O 585651621 RERLIXRNANFNRZ-UHFFFAOYSA-N 207.277 1.654 30 40 BDEB O[C@@H]1[C@@H]2O[C@H]2c2c(ccc3ccccc23)[C@H]1O 3643430 YMUIEZKBBVSZNE-RFGFWPKPSA-N 228.247 1.688 30 40 BDEB C#CCNC(=O)/C=C/c1ccc(N(C)C)cc1 45906427 PYIYNRQSABBCBE-JXMROGBWSA-N 228.295 1.515 30 40 BDEB C/C(O)=C1\C(=O)C(=O)N[C@@H]1c1ccccc1 105578913 HBVWVTBACWCRBW-TTZKWOQHSA-N 217.224 1.259 30 40 BDEB CCOc1ccc(NC(=O)CC#N)c([N+](=O)[O-])c1 16806308 JKAHIYAFBHHDOX-UHFFFAOYSA-N 249.226 1.846 30 40 BDEB CC[C@@H](C)/N=C(\N)NC[C@H]1CCN(CC)C1 65503137 XLIXXLVPUWOSNX-GHMZBOCLSA-N 226.368 1.031 30 40 BDEB C#CCNC(=O)CN1c2ccccc2CC[C@H]1C 7217661 XEWLYJHNNMBBGN-GFCCVEGCSA-N 242.322 1.577 30 40 BDEB CC(=O)N1CCN(c2ccc(C#N)cc2)CC1 7778975 UGGZFLCUECIBFJ-UHFFFAOYSA-N 229.283 1.227 30 40 BDEB C[C@H](O)[C@@H]1CCCN(Cc2ccc(C#N)o2)C1 97162233 WALFROYUPFTHQU-WDEREUQCSA-N 234.299 1.744 30 40 BDEB O=C(NC[C@@H]1CO1)c1cccc(F)c1F 95096900 IDDAQSCQBZQKKG-ZCFIWIBFSA-N 213.183 1.093 30 40 BDEB C=CCOC(=O)[C@@H](C)NC(=O)c1cccs1 84098891 IYLOHWLJPCEBMW-MRVPVSSYSA-N 239.296 1.596 30 40 BDEB CCOC(=O)/C(=C/c1ccccn1)C(C)=O 1670392 JCGPGDXPKWXSCR-DHZHZOJOSA-N 219.240 1.617 30 40 BDEB C[C@@H]1C(=O)N(CC#N)C(=O)N1c1ccc(F)cc1 21266987 VNZDEDXWSLDUKK-MRVPVSSYSA-N 247.229 1.506 30 40 BDEB N#CCc1nnc(NC(=O)c2ccccc2)s1 1418525 NISAFDFAASAHFA-UHFFFAOYSA-N 244.279 1.856 30 40 BDEB O=C(O)/C(Cc1ccnc2ccccc12)=N\O 22911749 RQUIQZCARLEUHE-KAMYIIQDSA-N 230.223 1.692 30 40 BDEB in-vitro CCCSc1nc2ncc(C#N)c(N)n2n1 20153896 FNBPMNRHIAMQRE-UHFFFAOYSA-N 234.288 1.080 30 40 BDEB C[C@H](C#N)OC(=O)/C=C/c1ccc2c(c1)OCO2 5706111 XELXAHWPWSCYGD-HYYFJVDXSA-N 245.234 1.884 30 40 BDEB C#CCNC(=O)CN(C)Cc1ccc(C)cc1 6995816 VTGYCGMZMBGFCN-UHFFFAOYSA-N 230.311 1.176 30 40 BDEB CCOC(=O)/C(=C/N(C)C)C(=O)c1ccccc1 36421739 YBFKACALUIUGHN-ZRDIBKRKSA-N 247.294 1.878 30 40 BDEB O[C@@H]1CCCc2c(OC[C@H]3CO3)cccc21 1536220459 PBOWAYRPEGXNGH-BXKDBHETSA-N 220.268 1.834 30 40 BDEB O=C(NO)c1ccc2cccc(F)c2n1 217596720 DAUSMYQZUUECOZ-UHFFFAOYSA-N 206.176 1.493 30 40 BDEB CC(C)[C@H](N)C(=O)NCc1ccc(C#N)cc1 37748541 PASVUJYPEJKHGH-LBPRGKRZSA-N 231.299 1.158 30 40 BDEB C/N=C(/NC)NCCCO[C@H](C)c1ccccc1 97199633 VOKBAGPEUOKDJM-GFCCVEGCSA-N 249.358 1.949 30 40 BDEB CO[C@@H](C)C(=O)Nc1cc(C#N)ccc1O 96450049 STTISUUKDUNMSK-ZETCQYMHSA-N 220.228 1.237 30 40 BDEB CN(C=O)/C=C1\Sc2ccccc2C1=O 48696934 YZWSUHMPZSXRQV-POHAHGRESA-N 219.265 1.905 30 40 BDEB CC/C(C)=N/NS(=O)(=O)c1ccc(N)cc1 4367038 ZNMQEFIWDQQJSJ-XYOKQWHBSA-N 241.316 1.333 30 40 BDEB C=CCn1ccn(-c2ccccc2F)c(=O)c1=O 2086954046 ACNVNCISCMRMMX-UHFFFAOYSA-N 246.241 1.324 30 40 BDEB CC(=O)Oc1ccccc1C#CC(=O)O 1565320 VNTTUKKQHLADDG-UHFFFAOYSA-N 204.181 1.048 30 40 BDEB N#Cc1cccnc1N[C@H]1C[C@H]2CC[C@H]1O2 107518539 WAAGVDFOWZNQFM-OUAUKWLOSA-N 215.256 1.685 30 40 BDEB CC[C@@](C)(O)CNC(=O)Nc1cccc(C#N)c1 58195839 NXTCXJLYVAWRFR-CYBMUJFWSA-N 247.298 1.841 30 40 BDEB C=CCNC(=O)c1cccc(C(=O)OC)c1 10291469 IAONQJNWUITIFZ-UHFFFAOYSA-N 219.240 1.389 30 40 BDEB Cn1c(=O)n(CCC#N)c2ccccc21 2273656 ZUNHIOYOHPKPDA-UHFFFAOYSA-N 201.229 1.254 30 40 BDEB COc1ccc(OC)c(-n2cnc(C#N)c2N)c1 4023722 AGNNUCXSRIFXJA-UHFFFAOYSA-N 244.254 1.343 30 40 BDEB CC(C)CN/C(N)=N/C[C@H](C)Cn1cccn1 69841090 IJBDUBPMQPKXFG-NSHDSACASA-N 237.351 1.080 30 40 BDEB CC(=O)Nc1cc(C)ccc1OCC#N 217372469 VEYCTHIGVNJNFL-UHFFFAOYSA-N 204.229 1.856 30 40 BDEB C[C@H]1CCCN(CC(=O)NC2(C#N)CCCC2)C1 7787500 NQCLMGFWWFWSQB-LBPRGKRZSA-N 249.358 1.671 30 40 BDEB O=C(CCC1CCCCC1)NC[C@@H]1CO1 95096982 VPLYJPSLENWXBS-LLVKDONJSA-N 211.305 1.862 30 40 BDEB Cc1ccc(OCC(=O)NC[C@H]2CO2)cc1C 95096779 HSDQVVDDHTUYJR-LBPRGKRZSA-N 235.283 1.197 30 40 BDEB CNc1nn(-c2ccc(F)cc2)nc1C#N 256047063 KBDIUENNVCWMQO-UHFFFAOYSA-N 217.207 1.320 30 40 BDEB C/C(=N/O)c1ccccc1NS(C)(=O)=O 100059119 ARYZMPLKWBJKSV-YFHOEESVSA-N 228.273 1.256 30 40 BDEB C[C@H](C/N=C(/N)N(C)C)c1nccs1 97375162 OLNONWGPCRBUTN-SSDOTTSWSA-N 212.322 1.123 30 40 BDEB Cc1ccsc1/C=N/Nc1nnn[nH]1 13633656 AZVHNFWKXYZJCJ-XBXARRHUSA-N 208.250 1.016 30 40 BDEB N#CCC1=NN(c2ccccc2)[C@@H](N)[C@H]1C#N 19813986 NSFAUZHSHKBMTJ-CMPLNLGQSA-N 225.255 1.201 30 40 BDEB CC(=O)N[C@@H]1CCC(=O)C=C1c1ccccc1 1708503 SNLMLPQXUNCXBW-CQSZACIVSA-N 229.279 1.938 30 40 BDEB C[C@H]1CNCCN1Cc1ccccc1C#N 54373506 BBJSLYHXVRKBKM-NSHDSACASA-N 215.300 1.352 30 40 BDEB COc1cccc(/C=N\C(C)(C)CO)c1O 104094006 WBSAXGLYINUXQZ-QPEQYQDCSA-N 223.272 1.591 30 40 BDEB C=CCN1C(=O)CN(c2ccccc2)C1=S 2386296 BIFKZQLRIZQGTI-UHFFFAOYSA-N 232.308 1.806 30 40 BDEB N#CCN[C@H](CO)c1ccc(Cl)c(F)c1 97238454 ULSRDGLMVKKADX-SNVBAGLBSA-N 228.654 1.626 30 40 BDEB CCC(=O)Nc1ccccc1OCC#N 36987854 GZLXURWKJKBPPZ-UHFFFAOYSA-N 204.229 1.937 30 40 BDEB C[C@H]1CN(c2ccc(C#N)cc2N)C[C@H](C)O1 35674165 OWZZICLOCFFEKU-UWVGGRQHSA-N 231.299 1.754 30 40 BDEB C=C[C@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OC 36427602 MMSKTMKTGVHMAV-QPUJVOFHSA-N 241.287 1.629 30 40 BDEB C=CCN/C(=N/CC)NCc1ccco1 75582999 YTVSLVCVGWWDGM-UHFFFAOYSA-N 207.277 1.521 30 40 BDEB CC(C)(C)n1ccc(/C=N/OCC(=O)O)c1 226032975 LXAPSOPGJONYKD-WUXMJOGZSA-N 224.260 1.678 30 40 BDEB C=CCn1cccc1/C=N/OCC(=O)O 226032952 ALEPXIVZONXTRR-YRNVUSSQSA-N 208.217 1.109 30 40 BDEB N=C(Br)/C(Br)=N/O 227014661 OWTGWTICAUMLIE-YJYOUZSNSA-N 229.859 1.541 30 40 BDEB N#C[C@H](NC(=O)c1ccccc1)C1CC1 68575810 HRRFWVYCMGWODL-NSHDSACASA-N 200.241 1.719 30 40 BDEB in-vitro C=CCNc1cc(C)c(F)cc1C(N)=O 95410499 ITQPAFIGRGIQRK-UHFFFAOYSA-N 208.236 1.831 30 40 BDEB C=CCN1C(=O)[C@@](O)(CC(C)=O)c2ccccc21 4987768 KJGQWNWZTRSKJE-CQSZACIVSA-N 245.278 1.386 30 40 BDEB CCC1(C/N=C(\N)N2CCOCC2)CCC1 83977254 QPTAKGYZWLDSFC-UHFFFAOYSA-N 225.336 1.214 30 40 BDEB Cc1nnc(NCCn2cccn2)c(C#N)c1C 42351529 FCPZKPGWGWIBEK-UHFFFAOYSA-N 242.286 1.274 30 40 BDEB C1CNC(SC[C@H]2C[C@H]3C[C@@H]2[C@H]2O[C@H]32)=N1 103902323 ZFGPXHJCMIGPJI-SQXHDICFSA-N 224.329 1.102 30 40 BDEB N#Cc1cnc2c(-c3ccccc3)cnn2c1N 916037 UVIYBZZSTLTNGQ-UHFFFAOYSA-N 235.250 1.850 30 40 BDEB C=CCN(C(=O)COC)c1ccccc1 69378560 XLPIAVBPHAOLLX-UHFFFAOYSA-N 205.257 1.852 30 40 BDEB N#Cc1ccc(CN2CCC(O)CC2)c(F)c1 19436804 JAOKEOMCCDVYQK-UHFFFAOYSA-N 234.274 1.654 30 40 BDEB CC#CCOc1cc(Cl)ccc1C(N)=O 97599512 PUUBLXKWSZQZBU-UHFFFAOYSA-N 223.659 1.841 30 40 BDEB C[C@H](/C(=N/O)c1ccccc1)N1CC[C@@H](O)O1 195542017 IYWNAOSGSFKBIF-HKBRYTGKSA-N 236.271 1.209 30 40 BDEB COc1ccc(C#CCCCO)cc1F 95632232 GGZFDJYIYCNCHQ-UHFFFAOYSA-N 208.232 1.958 30 40 BDEB Cc1ccc(S(=O)(=O)[C@@H]2C[C@H]2C#N)cc1 147086699 USNUCVNHMLAAPV-GXSJLCMTSA-N 221.281 1.681 30 40 BDEB Cc1ccn(CCCOC(C)C)c(=O)c1C#N 49826766 JFIRPZPNEPVPHM-UHFFFAOYSA-N 234.299 1.844 30 40 BDEB C[C@@]12CC[C@@H](C/C1=N\N)[C@]2(C)CC(=O)O 252515564 LQAONRUOCAOQEY-HVQQQAMDSA-N 210.277 1.602 30 40 BDEB C#CC[C@](C)(O)c1cc(OC)ccc1OC 575447625 RETZFWMHCBSSFO-ZDUSSCGKSA-N 220.268 1.935 30 40 BDEB O/N=C(\Cl)c1ccc2c(c1)OCCO2 116262262 WZPOFCGUMPHVSL-LUAWRHEFSA-N 213.620 1.832 30 40 BDEB C[C@@H]1S/C(=N\c2cccc(O)c2)NC1=O 11638004 AWXBHZZJIAQDFH-LURJTMIESA-N 222.269 1.631 30 40 BDEB Cc1nc(C(=O)Nc2nccs2)ccc1C#N 31872904 AWCJCYQKXQIZSS-UHFFFAOYSA-N 244.279 1.971 30 40 BDEB COc1ccc(Br)cc1/C=N/N 6846820 OTDWUODNWCDYKS-VZUCSPMQSA-N 229.077 1.750 30 40 BDEB N#Cc1cccc(CN[C@H]2CCCC[C@@H]2O)c1 37749345 YRJMKLQUOYALNS-KBPBESRZSA-N 230.311 1.951 30 40 BDEB CCNC(=S)N/N=C/c1ccc(C)s1 5119779 PVENPUMNUYVBIY-IZZDOVSWSA-N 227.358 1.874 30 40 BDEB N#Cc1cc2c(nc1N1CCNCC1)CCCC2 9481957 JGPOSWMBBXVJTN-UHFFFAOYSA-N 242.326 1.242 30 40 BDEB COc1ccc(F)cc1C(=O)/C=C\C(=O)O 95727068 WQXLFHFCSVGGMZ-HYXAFXHYSA-N 224.187 1.658 30 40 BDEB C[C@H](F)COS(=O)OC[C@H](C)F 167806300 ORDZQMVRDGYRDN-WDSKDSINSA-N 202.222 1.314 30 40 BDEB C/C=C/[C@@H](C#N)Nc1ccccc1C(N)=O 1570161 QRPUZJMXWIPHOG-MAHOQKISSA-N 215.256 1.666 30 40 BDEB N#Cc1cccc(NC(=O)Cn2ccnc2)c1 10809259 RIPXWWFQHUKHJY-UHFFFAOYSA-N 226.239 1.393 30 40 BDEB CN(C)c1ccnc(-n2cccc2)c1C#N 20218977 METMEOXUBHBDKN-UHFFFAOYSA-N 212.256 1.810 30 40 BDEB OC([C@H]1CO1)(C(F)(F)F)C(F)(F)F 1579051 OSJJWQKQQXJRGW-UWTATZPHSA-N 210.073 1.241 30 40 BDEB CC(C)[C@@](C#N)(C(N)=O)c1ccccc1 2035580 QMNHMAADXJAVLH-GFCCVEGCSA-N 202.257 1.589 30 40 BDEB CO/N=C/c1c(OC)nc2sccn12 32845210 WQXYMHDSKATTSB-WEVVVXLNSA-N 211.246 1.385 30 40 BDEB COc1ccc(/C=N\S(C)(=O)=O)c(OC)c1 100334808 QXPOLEGMHVTDKU-XFFZJAGNSA-N 243.284 1.082 30 40 BDEB C=CCNc1ccc(C(=O)NC)cc1N 133112626 MLDUBJJVPVPZKC-UHFFFAOYSA-N 205.261 1.226 30 40 BDEB C=CCN(CC=C)C(=O)c1cnn2cccnc12 44007441 YVONEXDGYHTXLS-UHFFFAOYSA-N 242.282 1.544 30 40 BDEB CNC(=S)N/N=C/c1cccc(Cl)c1 3287111 VNRZDPJPCLSJRN-WUXMJOGZSA-N 227.720 1.768 30 40 BDEB CN(C)S(=O)(=O)c1cc(Cl)ccc1C#N 36392893 XLAVHWCGNBFDQB-UHFFFAOYSA-N 244.703 1.462 30 40 BDEB N#Cc1ccc(F)c(Cn2nccc2[N+](=O)[O-])c1 48706033 LNACETAYXFBHKA-UHFFFAOYSA-N 246.201 1.850 30 40 BDEB C[C@@H]1Cc2ccccc2N1CC(=O)NCCC#N 9220403 JFIGMWKSGJXUNA-LLVKDONJSA-N 243.310 1.467 30 40 BDEB N#Cc1ccc(N2CCCOC2=O)cc1 93965199 OMTVZGGXKLBGQH-UHFFFAOYSA-N 202.213 1.905 30 40 BDEB C#CCN[C@@H](CO)c1ccc(Cl)cc1 97238434 ASQMWHLTZHECME-NSHDSACASA-N 209.676 1.596 30 40 BDEB N#Cc1ccc(NC(=O)NCC(F)F)cc1 72929473 MWIGDUXZSQQBQV-UHFFFAOYSA-N 225.198 1.945 30 40 BDEB N#Cc1cc([N+](=O)[O-])ccc1NCC1(O)CCC1 78601554 YRVKJYCULDDJGT-UHFFFAOYSA-N 247.254 1.793 30 40 BDEB CCOCCCNc1ccc(N)cc1C#N 20134951 QBLBBCMFEKPQJG-UHFFFAOYSA-N 219.288 1.979 30 40 BDEB C=CCNc1ncnc2c(C)nn(C)c12 32649923 FVGHNONJIDAYHY-UHFFFAOYSA-N 203.249 1.270 30 40 BDEB CCc1ccc([C@@H]2[C@@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218493077 NNJZGGBLFKWIKN-UPJWGTAASA-N 249.335 1.899 30 40 BDEB CC(=O)N1c2ccccc2[C@@H]2O[C@H]2[C@H]1C 196286073 HUYBYZOPWRMUER-MKCWBWRRSA-N 203.241 1.882 30 40 BDEB Cc1c(C(=O)O)cnn1-c1cccc(C#N)c1 35779166 HKSUROFDHCFZGK-UHFFFAOYSA-N 227.223 1.751 30 40 BDEB N#CC1(CO)CCN(Cc2ccccc2)CC1 40448402 AXPSSIFICGGLAI-UHFFFAOYSA-N 230.311 1.785 30 40 BDEB in-vitro CN(C)N1CC/C(=N/Nc2ccccc2)C1=O 100257444 CHNLFEGCTYNKBA-KAMYIIQDSA-N 232.287 1.163 30 40 BDEB CC(=O)Nc1ccc(-c2nn[nH]c2C#N)cc1 6262419 UPGLIOCJZVAXBC-UHFFFAOYSA-N 227.227 1.302 30 40 BDEB C=CCN(CC(N)=O)Cc1cccc(C#N)c1 71842046 MBFKZPHTNFJPSJ-UHFFFAOYSA-N 229.283 1.032 30 40 BDEB Cc1nnc(SC[C@H](C)CO)c(C#N)c1C 85138357 VHGFKQUJYHBJPX-SSDOTTSWSA-N 237.328 1.686 30 40 BDEB N#Cc1cc(N)ccc1N1CCCC1=O 41049087 BVQRWDUEHGVMKL-UHFFFAOYSA-N 201.229 1.267 30 40 BDEB CCS(=O)(=O)C/C(=N/O)c1ccccc1F 96524462 ICSLDBKWSQJXIL-BENRWUELSA-N 245.275 1.439 30 40 BDEB CCSCCSc1ncc(C#N)c(N)n1 84812089 UWYQECNPBWHODB-UHFFFAOYSA-N 240.357 1.776 30 40 BDEB C[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 334 TUTQORSNAITDSX-KIUQOZPWSA-N 239.187 1.362 30 40 BDEB in-man CCOc1ccc(COS(C)(=O)=O)cc1 161774319 IXICRSQLRVUPPV-UHFFFAOYSA-N 230.285 1.562 30 40 BDEB Cc1cc(C)n2nc(SCCC#N)nc2n1 9883303 NSZFJQDWNKHHPN-UHFFFAOYSA-N 233.300 1.747 30 40 BDEB C#CCNC(=O)NCc1ccc(OC)cc1 25058098 ZIGMWROUNBFGQR-UHFFFAOYSA-N 218.256 1.128 30 40 BDEB N#Cc1cccc(NC(=O)N(CCO)C2CC2)c1 35247445 RDWHBVOOSDDPFV-UHFFFAOYSA-N 245.282 1.547 30 40 BDEB Nc1ccc(S(=O)(=O)OC2CCCC2)cc1 20155412 WMBUQYYXITUZIK-UHFFFAOYSA-N 241.312 1.917 30 40 BDEB CO[C@@H](C)CC(=O)NCc1cccc(C#N)c1 58210320 BYWMOVLPQBAPTM-JTQLQIEISA-N 232.283 1.599 30 40 BDEB COc1ccc(/C=C\C(=O)/C=C(\O)C(=O)O)cc1 5690728 CCBVIZCVWBKHIQ-NOPSOZLTSA-N 248.234 1.804 30 40 BDEB C#CCNC(=O)NCCOCc1ccccc1 96446227 HMXNZLPBMXKUEO-UHFFFAOYSA-N 232.283 1.136 30 40 BDEB C#CCOC(=O)C[C@H]1OCCc2sccc21 72242462 ZPVCPJGIPUKUSX-SNVBAGLBSA-N 236.292 1.928 30 40 BDEB C=CCN1CCO[C@H](c2nc(C)cc(C)n2)C1 257210024 BSUVFGCIWPJTID-LBPRGKRZSA-N 233.315 1.653 30 40 BDEB N#CCNC1(c2ccc(F)cc2)CCOCC1 69586809 LXVFHJXQCFVHHL-UHFFFAOYSA-N 234.274 1.945 30 40 BDEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C(=N/O)C2=O 4266948 XGAFRMCEJGTINK-XCOGMUIXSA-N 209.245 1.411 30 40 BDEB C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C=CC(=O)[C@@H]3C[C@@H]12 5437866 GQOWVFHMXITOCQ-SRRWWMFLSA-N 232.279 1.885 30 40 BDEB CCC#C[C@](O)(C(=O)OCC)C1CCCC1 5497818 JUPBIZFOXQSSII-CYBMUJFWSA-N 224.300 1.884 30 40 BDEB COc1ccc(/C=C2/COC(=O)C2=O)cc1OC 17157909 ZDESDODYHMUGKZ-UITAMQMPSA-N 248.234 1.213 30 40 BDEB CC(C)c1nc(C#N)c(N2CCOCC2)o1 133067 VXCDXFSCXMPSKM-UHFFFAOYSA-N 221.260 1.506 30 40 BDEB N#CCSCC(=O)NCc1ccco1 46018649 ASRAEJNOHQFXAU-UHFFFAOYSA-N 210.258 1.153 30 40 BDEB CN(C)C(=O)COc1ccc(C#N)cc1Cl 7856619 QLOACTRMSZEKCH-UHFFFAOYSA-N 238.674 1.679 30 40 BDEB C#CCn1cnc(-c2ccccc2F)c1N 100761229 CCZLMGKCVLJOBM-UHFFFAOYSA-N 215.231 1.905 30 40 BDEB Cc1ccc(C(N)=O)c(SCC#N)n1 1874359 BSWKPQHKMJHURN-UHFFFAOYSA-N 207.258 1.105 30 40 BDEB CC[C@@H](C)/N=C(/N)NC[C@H](C)N(CC)CC 58185110 BFEQEGODLFGMMD-MNOVXSKESA-N 228.384 1.420 30 40 BDEB C=CC/N=C(\N)N(C)Cc1ccsc1 95397572 ADWOPYZATDYYSS-UHFFFAOYSA-N 209.318 1.681 30 40 BDEB CC#CCCCCN1CCC[C@H](C(N)=O)C1 95945455 DSJGEYDAMBLJPW-LBPRGKRZSA-N 222.332 1.377 30 40 BDEB COC(=O)Cc1cc(C#N)ccc1OC 238384449 UZOLRKJFHAQEDR-UHFFFAOYSA-N 205.213 1.282 30 40 BDEB N#Cc1cccn(Cc2ccccc2)c1=O 49814766 LQEOVRLZNKFHCR-UHFFFAOYSA-N 210.236 1.768 30 40 BDEB Fc1cc(/C=N/n2cnnc2)ccc1Cl 685937840 WCBSIBZTAWNDGW-LNKIKWGQSA-N 224.626 1.953 30 40 BDEB CO/N=C\c1cc(OC)c(OC)c(OC)c1 17215113 NUVWFJYZGTWHQS-GHXNOFRVSA-N 225.244 1.693 30 40 BDEB COc1cc(C(=O)CC#N)cc(OC)c1OC 2579782 GFEMIDXDJDTTKQ-UHFFFAOYSA-N 235.239 1.809 30 40 BDEB c1ccc(CO[C@@H]2[C@H]3CO[C@@H](O3)[C@H]3O[C@@H]32)cc1 101035323 YVZYNXNBLFZJNU-KVSVUVNWSA-N 234.251 1.094 30 40 BDEB Cc1cc(C(=O)C[n+]2ccccc2)ccc1O 1666253 FZKPQMDGVHKBGF-UHFFFAOYSA-O 228.271 1.871 30 40 BDEB O/N=C(/CCN1CCOCC1)c1ccccc1 12395624 ZAIKTKHMAIYBHA-YPKPFQOOSA-N 234.299 1.587 30 40 BDEB N#CCOc1nc(N=[N+]=[N-])nc(N=[N+]=[N-])n1 13765195 KWRLEOAKBSAONN-UHFFFAOYSA-N 218.140 1.658 30 40 BDEB COc1cccc(/C=N/n2cn[nH]c2=S)c1 6794026 KVCXWYWVQYTUOK-WUXMJOGZSA-N 234.284 1.831 30 40 BDEB N#Cc1ccccc1Cn1ccccc1=O 19474968 ZEIWZVTXRXONNR-UHFFFAOYSA-N 210.236 1.768 30 40 BDEB N#Cc1c(Cl)cccc1OC[C@H]1CO1 78198363 OEZIIOALBOLNJA-SSDOTTSWSA-N 209.632 1.989 30 40 BDEB in-vitro C#CCNC(=O)Nc1cccc([N+](=O)[O-])c1 9389015 UMPRMLIUSKAAIF-UHFFFAOYSA-N 219.200 1.350 30 40 BDEB in-vitro C=CCC[C@@H](O)CN(C)c1cnn(C)c1 97015260 UNFZSFSPUOOZKO-LLVKDONJSA-N 209.293 1.183 30 40 BDEB C=C(C)[C@@](C)(CC(N)=O)NC(=O)OC(C)(C)C 72481993 MHBCJYSNXINLOR-GFCCVEGCSA-N 242.319 1.721 30 40 BDEB N#Cc1ccccc1CNC[C@@H]1CCCCN1 72203905 QLDXYPSMYVVMFQ-AWEZNQCLSA-N 229.327 1.790 30 40 BDEB C#CCNC(=O)CCOc1cccc(C)c1C 45317424 JGOBJIYADZCOPW-UHFFFAOYSA-N 231.295 1.822 30 40 BDEB CO[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1OC 300088351 DTMHAIYJMLKPLJ-KBPBESRZSA-N 246.310 1.404 30 40 BDEB C=CCNc1cccc(C)c1C(=O)NC 89104482 GUQYFHZQKDSSSO-UHFFFAOYSA-N 204.273 1.953 30 40 BDEB C#C[C@]1(F)CCN(C(=O)OC(C)(C)C)C1 606301437 COPKPGQMTZSZEI-NSHDSACASA-N 213.252 1.969 30 40 BDEB Cc1ccc2c(c1)OC[C@](C#N)(N(C)C)CO2 1554503044 BSFMMBMVLIBUJO-CYBMUJFWSA-N 232.283 1.590 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1ccc(F)cc1 258405 OGYAEXJXCNPJOH-SECBINFHSA-N 221.187 1.321 30 40 BDEB CCC(=O)OC1=CC(=O)c2ccccc2C1=O 1710902 ODWWVEBNOJXGBU-UHFFFAOYSA-N 230.219 1.903 30 40 BDEB Cc1nc(/C=C/C(=O)N(C)CCC#N)cs1 58185940 KVNDRCGLFPVTJC-SNAWJCMRSA-N 235.312 1.837 30 40 BDEB CNC(=S)N/N=C(\C)CC(=O)OC(C)(C)C 16010445 HEDSPUWZITVDFU-KPKJPENVSA-N 245.348 1.188 30 40 BDEB CN(C)C(=O)C[n+]1ccc2ccccc2c1 7714368 TWWQQKWLFVLPCS-UHFFFAOYSA-N 215.276 1.216 30 40 BDEB Cc1cccc(N/C(=N\O)c2nonc2N)c1 17970415 AWLNUYVOVDYODL-UHFFFAOYSA-N 233.231 1.208 30 40 BDEB C=Cn1cc[n+](CC(=O)c2ccccc2)c1 4603929 GRRFEDVBOXCJCW-UHFFFAOYSA-N 213.260 1.759 30 40 BDEB CC(C)NC(=O)CSc1ncccc1C#N 7051683 OVWKAGZLJPCWIH-UHFFFAOYSA-N 235.312 1.570 30 40 BDEB CC#CCn1nnnc1CCCc1ccccc1 80307351 BXSOEGPSTPPYRC-UHFFFAOYSA-N 240.310 1.872 30 40 BDEB C=CC[C@H](C)[C@@H](C)NCCS(C)(=O)=O 95421217 NKHPRGGQSSVCAV-VHSXEESVSA-N 219.350 1.221 30 40 BDEB C=CCNc1cc(-n2cnnn2)ccc1C 89104111 SNJJZPXPVSBRNH-UHFFFAOYSA-N 215.260 1.569 30 40 BDEB CCCCCCCNC(=O)C(=O)N[C@H](C)CC 408706886 GXRVEWOHSANFTH-LLVKDONJSA-N 242.363 1.988 30 40 BDEB c1ccc(CO[C@@H]2[C@@H]3OC[C@@H](O3)[C@H]3O[C@@H]23)cc1 38302540 NFJVFOIZTWHLDY-NJMOYASZSA-N 234.251 1.094 30 40 BDEB N#Cc1ccc(N2CC[C@H](O)C2)cc1Cl 61847406 MZHRLYSIRDXSOJ-JTQLQIEISA-N 222.675 1.783 30 40 BDEB Cc1cc(C(=O)/C=C\C(=O)O)ccc1F 95727080 QDAOECUYJZKIGC-PLNGDYQASA-N 208.188 1.958 30 40 BDEB CC(C)(C)c1csc(Cn2cnc(C#N)n2)n1 94936287 QJRMYZBIJXCBPF-UHFFFAOYSA-N 247.327 1.952 30 40 BDEB CCOC(=O)[C@@H](C#N)c1nccnc1Cl 5856521 OAFKXQPCHFJKPC-LURJTMIESA-N 225.635 1.300 30 40 BDEB N=C(S)N/N=C/c1ccccc1C(=O)O 1937782 BJLGMFGFJVYGIN-VZUCSPMQSA-N 223.257 1.173 30 40 BDEB CC1=C[C@]2(C=CC1=O)CC(C)(C)N/C2=C\C(N)=O 100092916 VDBXMPKPMDHBPE-RQWJFSOLSA-N 246.310 1.199 30 40 BDEB CC(C)Oc1ccc(S(=O)(=O)CC#N)cc1 4290638 NSCFDBFCEFMUFI-UHFFFAOYSA-N 239.296 1.771 30 40 BDEB N#Cc1ccc(F)c(Cn2ccnc2)c1 19473014 KPIIFANSVFZJBB-UHFFFAOYSA-N 201.204 1.942 30 40 BDEB in-vitro Cc1cccc(C(=O)N(CC#N)CC#N)c1C 71799119 XTAXIKBMKHUTNN-UHFFFAOYSA-N 227.267 1.793 30 40 BDEB C#C[C@H](C)OC(=O)c1ccc(CNC(C)=O)cc1 96442436 PVZTXHMTBACFBX-JTQLQIEISA-N 245.278 1.501 30 40 BDEB C#CCOC(=O)[C@H](C)NC(=O)OC(C)(C)C 84098801 KRYZTSUEGNDJSS-QMMMGPOBSA-N 227.260 1.076 30 40 BDEB CC[C@H](C#N)NC(=O)c1sccc1OC 79352193 WOLKBLUQIKXNLW-SSDOTTSWSA-N 224.285 1.789 30 40 BDEB O=C(NO)[C@H]1CCc2cc(F)ccc2O1 217595402 URDLLGFXIIMFSE-SECBINFHSA-N 211.192 1.025 30 40 BDEB C=CCNC(=O)c1cc(C)nc(N(CC)CC)n1 72240428 VYELYNKOEVUEFQ-UHFFFAOYSA-N 248.330 1.547 30 40 BDEB CCOC(=O)c1cc(C#N)sc1CC(C)=O 72932904 MZXVKEVZUKVEPS-UHFFFAOYSA-N 237.280 1.928 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1cccc(OC)c1 226102196 NOOARSCDVWIQCI-SNVBAGLBSA-N 233.223 1.191 30 40 BDEB Cc1cccc(/C(=N\O)[C@@H](C)S(C)(=O)=O)c1 96524501 HOCKSFNZHVTIIU-NPAAXYOMSA-N 241.312 1.606 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1CCOC1 620312612 GSLGJOVIYCDDSK-UTUOFQBUSA-N 221.300 1.733 30 40 BDEB N#C[C@H](N)c1cccc(Br)c1 20176111 ZJTSSLCMKVEGLB-QMMMGPOBSA-N 211.062 1.972 30 40 BDEB Cc1c(C#N)c(N)n(CCN(C)C)c1C 6658118 SARCCKLIAHKSOQ-UHFFFAOYSA-N 206.293 1.120 30 40 BDEB Cn1cc(-c2ccccc2)cc(C#N)c1=O 1391853 QDJMBXOGLZMLJK-UHFFFAOYSA-N 210.236 1.924 30 40 BDEB C/N=C(\NC)NCc1nc2ccccc2s1 58159551 PMUCTXSNUQXLEH-UHFFFAOYSA-N 234.328 1.591 30 40 BDEB COCC/C(N)=N/OCc1ccc(C#N)cc1 58413583 FSGMLVWPJMNUND-UHFFFAOYSA-N 233.271 1.384 30 40 BDEB N#Cc1cccc(C(=O)NCCCCC(=O)O)c1 70199879 YQTQGSLCJYSQBR-UHFFFAOYSA-N 246.266 1.543 30 40 BDEB C=CCN/C(S)=N/N=C\c1cccnc1 5009693 GOMNFWSMAIXFEH-JYRVWZFOSA-N 220.301 1.477 30 40 BDEB COc1c2c(cc(C#N)c1[N+](=O)[O-])OCO2 66087617 FVEMLBFWHQZVHJ-UHFFFAOYSA-N 222.156 1.204 30 40 BDEB C[C@@H]1CN(c2ccc(C#N)cc2)CCO1 19867446 JSFJQUNUWNYAOQ-SNVBAGLBSA-N 202.257 1.783 30 40 BDEB C=CCCSc1nnc(CO)n1C1CC1 96489002 FGJGSYZUVRPWCN-UHFFFAOYSA-N 225.317 1.774 30 40 BDEB C#CCNc1nc(C(C)C)nc(N(C)C)n1 97234950 FTVMJPWKXGPAGV-UHFFFAOYSA-N 219.292 1.106 30 40 BDEB CC(C)(C#N)CCCn1ncccc1=O 87608869 GWDKFEJMBFCKQM-UHFFFAOYSA-N 205.261 1.573 30 40 BDEB CN(C)/C=C/C(=O)c1ccc(CCO)cc1 73630322 TZMMOBBOKOZDJD-VQHVLOKHSA-N 219.284 1.479 30 40 BDEB C#CCOc1c(C#N)cc(F)cc1[N+](=O)[O-] 225286515 BPGQFRANLCYFRX-UHFFFAOYSA-N 220.159 1.618 30 40 BDEB COCCCOc1ccc(C#N)cc1[N+](=O)[O-] 95348207 AOGNPWPWQDFFCR-UHFFFAOYSA-N 236.227 1.882 30 40 BDEB COC[C@H](C)OS(=O)(=O)c1ccccc1N 20155264 IYRZLCNYJCOZDR-QMMMGPOBSA-N 245.300 1.009 30 40 BDEB COc1ccc(O)c(/C=N/c2nnc[nH]2)c1 40064 GCYHMJNSEIOUFZ-VZUCSPMQSA-N 218.216 1.270 30 40 BDEB CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1O 139168 NMHWEONHUNPJPC-LBPRGKRZSA-N 246.266 1.609 30 40 BDEB N#CCNC(=O)[C@@H]1CCCc2ccccc21 51953654 CKLFKGYHXAJXEP-GFCCVEGCSA-N 214.268 1.746 30 40 BDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](O)C1 23709361 KFZJYOIQOYLZRK-LLVKDONJSA-N 247.254 1.428 30 40 BDEB CC[C@@H](CC#N)NCc1cnc(N(C)C)n1C 70144136 NBPMQTPDXZBOHO-JTQLQIEISA-N 235.335 1.268 30 40 BDEB N#C/N=C1\CCCN1CC(=O)c1ccccc1 4723367 JFURRMAKKRRIAK-FYWRMAATSA-N 227.267 1.845 30 40 BDEB C=CCOc1ccc(CN(C)CC(N)=O)cc1 6979024 LEBZZZAIWIYWBK-UHFFFAOYSA-N 234.299 1.169 30 40 BDEB COC(=O)C#Cc1nc(C(F)(F)F)cs1 218732674 XTNKMXAPWUJPLK-UHFFFAOYSA-N 235.186 1.686 30 40 BDEB C/C(C[C@]1(O)C(=O)Nc2ccccc21)=N/O 95351649 FMSUHJDSPXJLBK-NUBYWOLOSA-N 220.228 1.067 30 40 BDEB C[C@H]1C=C[C@@H](C2OCCO2)[C@H]2C(=O)C=CC(=O)[C@H]12 4769541 BWTNFOZRZJTJKI-FQPOAREZSA-N 248.278 1.122 30 40 BDEB CCN1CCN([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 22861187 AWTAMPPIKIRJJE-OIEOPMSVSA-N 237.347 1.253 30 40 BDEB C/N=c1/scc(C)n1/N=C/c1ccc(O)cc1 18157517 FIKBXMFWXNIKGV-AJYQRGSPSA-N 247.323 1.976 30 40 BDEB CCOc1ccc2c(c1)/C(=N\O)C(=O)N2 5686518 ZLLYMPODMNIXKI-UHFFFAOYSA-N 206.201 1.216 30 40 BDEB COCCN/C(=N\C1CC1)NCc1ccccc1 72271816 PVMWWPXOVAPBCS-UHFFFAOYSA-N 247.342 1.531 30 40 BDEB CCN(CC)CC(=O)Nc1ccccc1C#N 19846681 NSYJFUREJVXROI-UHFFFAOYSA-N 231.299 1.839 30 40 BDEB CS(=O)(=O)C[C@@H](C#N)C1CCCC1 217755733 MCPXTYYBMWWLHM-SECBINFHSA-N 201.291 1.361 30 40 BDEB CC/N=C(/N)N[C@H]1CC[C@H](SC)C1 72791092 SSKAJTSKEVHBGZ-YUMQZZPRSA-N 201.339 1.195 30 40 BDEB O=C1N[C@H](c2ccccc2)CN1CCS 5139002 KKEBXNMGHUCPEZ-JTQLQIEISA-N 222.313 1.683 30 40 BDEB in-vitro OCCS[C@@H]1/C(=N\O)[C@@H]2CC[C@H]1C2 5612993 OWUZQZONRSDLRJ-FBGMSVMYSA-N 201.291 1.341 30 40 BDEB C[C@]1(/N=C/c2ccoc2)CCS(=O)(=O)C1 5677037 DNCRDXJPCGNFCV-OTXQMUPVSA-N 227.285 1.276 30 40 BDEB CCOc1ccc(/C=C/C=N/NC(N)=S)cc1 5576273 ZTMPMFGKXFXYJD-LDKZCNOQSA-N 249.339 1.918 30 40 BDEB CCc1nnc(/N=C(\O)CN(C)C)s1 20027026 ZJVYZVJAFBJZJK-UHFFFAOYSA-N 214.294 1.250 30 40 BDEB in-vivo C/C=C/C=N/NS(=O)(=O)c1ccc(C)cc1 1722459 BSYZKYOLBSIPQB-GMHKHPCXSA-N 238.312 1.835 30 40 BDEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C(=N/O)C2=O 100363567 XGAFRMCEJGTINK-CABCINPESA-N 209.245 1.411 30 40 BDEB C=C(C)n1c(=O)[nH]c2c([N+](=O)[O-])cccc21 2491413 HDHAVGIGDMXPPL-UHFFFAOYSA-N 219.200 1.728 30 40 BDEB C#CC#CC[C@H](O)[C@H](O)CCCCCC=C 14722467 WOVGAQBKTGZPTO-UONOGXRCSA-N 220.312 1.871 30 40 BDEB endogenous,in-man C[C@H](C#N)CNc1cc(Cl)nc(N)n1 80757935 PVRZDVWPKSQNNE-RXMQYKEDSA-N 211.656 1.284 30 40 BDEB Cn1ncnc1/N=C(\O)[C@@H]1COc2ccccc21 95417347 JBCLNXALDJNHAB-SECBINFHSA-N 244.254 1.579 30 40 BDEB COCC(=N)[C@](C#N)(OC)C(=O)c1ccccc1 31688483 XLVMBBXRKXOPEU-ZDUSSCGKSA-N 246.266 1.444 30 40 BDEB C=C[C@H](C)OC(=O)c1cn(C)nc1CC 187607761 FEUZYNMKKIPETN-QMMMGPOBSA-N 208.261 1.714 30 40 BDEB CCOC(=O)[C@@H]1O[C@]12CCc1ccccc12 84324781 VLFBAMAFGUAPPQ-AAEUAGOBSA-N 218.252 1.790 30 40 BDEB NC(=O)/N=C(/N)Nc1c(Cl)cccc1Cl 5784353 VJAKOOPUXKMONS-UHFFFAOYSA-N 247.085 1.799 30 40 BDEB in-man COC(=O)/C(O)=C/C(=O)c1cccs1 18161780 TZNHHDJRXUBHRB-ALCCZGGFSA-N 212.226 1.546 30 40 BDEB C[C@H]1CN(c2ccc(C#N)cn2)C[C@H](C)O1 19423590 FDZTWMJSWLBPGH-UWVGGRQHSA-N 217.272 1.567 30 40 BDEB N#CCC(=N)N1CCN(c2ccccn2)CC1 169920 KFAMDBSJYSDEJE-UHFFFAOYSA-N 229.287 1.095 30 40 BDEB CCOC(=O)[C@@]12CCC(=O)C=C1CN(C)CC2 1727027 SVIKZTQSFMSEJO-CYBMUJFWSA-N 237.299 1.161 30 40 BDEB C[C@@H]1CN/C(=C\C(=O)c2ccc(F)cc2)C(=O)N1 103815328 COKHVGGYRNRXKQ-QKNMJKLUSA-N 248.257 1.000 30 40 BDEB C=CCSc1nc2c(c(=O)[nH]1)CCCC2 11903572 UQEWGJOYJYUVRU-UHFFFAOYSA-N 222.313 1.927 30 40 BDEB C#CCNC(=O)NCc1ccccc1COC 26146227 SUGMGTUYZUSHEP-UHFFFAOYSA-N 232.283 1.265 30 40 BDEB C=CCNC(=O)[C@H](C)N1CCCCCCC1 69322513 DGSNCWQUJJWTPL-LBPRGKRZSA-N 224.348 1.943 30 40 BDEB CC(C)(O)C#Cc1ccc(C#CC(C)(C)O)cc1 4662529 FBRHVRDBMZNCTN-UHFFFAOYSA-N 242.318 1.931 30 40 BDEB Cc1ccc(CC(=O)N(CC#N)CC#N)s1 71185833 VPXJAKIMMCOHIZ-UHFFFAOYSA-N 233.296 1.475 30 40 BDEB N#CCCCN1CCN(c2nccs2)CC1 19505784 OSZVOGAPTIYZFA-UHFFFAOYSA-N 236.344 1.569 30 40 BDEB CC(C)C1(C/N=C(\N)N2CCSCC2)CC1 97227496 YJVLNZITQFPWEB-UHFFFAOYSA-N 241.404 1.786 30 40 BDEB C=CCC[C@@H](O)CN(C)[C@@H]1CCSC1 89939254 VWJLIBIFGABINN-GHMZBOCLSA-N 215.362 1.751 30 40 BDEB N#CCCS(=O)(=O)Cc1nc2ccccc2[nH]1 82312180 PBCGGKHZXPGBTN-UHFFFAOYSA-N 249.295 1.391 30 40 BDEB CCOc1cc2ncc(C#N)c(C)n2n1 225725449 YCKXDBSXLBGISF-UHFFFAOYSA-N 202.217 1.308 30 40 BDEB C=CCNC(=O)c1ccccc1NC(=O)COC 42688848 HHYXVPXTXFXZSZ-UHFFFAOYSA-N 248.282 1.187 30 40 BDEB N#Cc1c(OCc2ccc(F)cc2)noc1N 225849856 ORSNWRZYTDAHMG-UHFFFAOYSA-N 233.202 1.847 30 40 BDEB O=C(O)/C=N/Nc1ccccc1[N+](=O)[O-] 16450237 BWMOCWXHOIBAPE-WEVVVXLNSA-N 209.161 1.077 30 40 BDEB C[C@@H](/C=N/Nc1nncc(=O)[nH]1)c1ccccc1 129929 ORSXOQXKLHCXAX-PBJWJZLWSA-N 243.270 1.366 30 40 BDEB C#CCSC(=N)N/N=C/c1cccs1 2582267 DNNKWAODTMFUIB-YRNVUSSQSA-N 223.326 1.973 30 40 BDEB C/C(N)=C1\C(=O)C(=O)N(C)[C@@H]1c1ccccc1 100259432 NFJVDNZGCRQMRP-RJCSOLBVSA-N 230.267 1.002 30 40 BDEB biogenic COc1ccc([C@@H](C#N)N2CCNCC2)cc1 19803225 TXEHYUXSMJPJQG-CYBMUJFWSA-N 231.299 1.165 30 40 BDEB in-vitro CCc1ccccc1OCC(=O)NC[C@H](C)C#N 71893484 ZBPYTTNGPZOIJA-LLVKDONJSA-N 246.310 1.904 30 40 BDEB C=CCN1C(=O)/C(=N/O)c2cc(C)ccc21 95946623 QTIZOMOMTHOHFT-ACCUITESSA-N 216.240 1.706 30 40 BDEB C=CCN1CCSC[C@H]1CC(=O)OC 89400766 FZIVFNUZTNOOFX-SECBINFHSA-N 215.318 1.153 30 40 BDEB C(=N\Nc1nccs1)\c1cccnc1 31854340 CFXNYKMXCRGETH-GHXNOFRVSA-N 204.258 1.984 30 40 BDEB C=C1C(=O)O[C@@H]2CC[C@@H]3OC(C)(C)O[C@H]3[C@@H]12 5437126 QAOPLWOFJULFQZ-XFWSIPNHSA-N 224.256 1.398 30 40 BDEB N/N=C1\CCN2CCCc3cccc1c32 12410421 KBICULATNIVVAS-SDNWHVSQSA-N 201.273 1.506 30 40 BDEB C#CCOc1ccc(/C=N\O)cc1OC 16196129 LQQXSNYNYDDMPS-WQLSENKSSA-N 205.213 1.515 30 40 BDEB CN(C)/C(N)=N/c1ncnc2ccccc12 6371812 JMMWYYWURSMBFU-UHFFFAOYSA-N 215.260 1.138 30 40 BDEB COC(=O)[C@H](C#N)C(=S)Nc1ccccc1 567999 KLQIJVGKXHZBEA-SECBINFHSA-N 234.280 1.739 30 40 BDEB C/N=c1/scc(C)n1/N=C/c1ccco1 103457586 GRKKKKIKMJOTCY-XTFSJJGVSA-N 221.285 1.864 30 40 BDEB O=C(NO)c1ccc(Br)s1 3888597 DUAVGTBNUROKDD-UHFFFAOYSA-N 222.063 1.630 30 40 BDEB in-vitro N/C(=N/O)c1cccnc1N1CCCCC1 19515571 JZHHKLUPBPYXRR-UHFFFAOYSA-N 220.276 1.166 30 40 BDEB in-vitro C=C(C)CN/C(N)=N\Cc1cccc(N(C)C)c1 72272439 YORZLDLBTNRNOE-UHFFFAOYSA-N 246.358 1.733 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@@H]1C(=O)O 2385612 MIVXQYMYEMUMKK-HTQZYQBOSA-N 240.259 1.220 30 40 BDEB biogenic CC1=CC(=N[N]c2cc[n+]([O-])c(C)c2)C=C[N+]1=O 409421724 LDUKCKMKSSXFNL-UHFFFAOYSA-N 244.254 1.430 30 40 BDEB CC(C)=NNc1nn2c(C)nnc2s1 216931383 LORHCVIZYYKGKC-UHFFFAOYSA-N 210.266 1.302 30 40 BDEB C=CCCC(=O)N1CC(N2C[C@H]3CCC[C@@H]3C2)C1 1888856628 MFORPIITZYTFFZ-CHWSQXEVSA-N 248.370 1.895 30 40 BDEB COc1ccc2c(c1)cc(C#N)c(=O)n2C 11728026 VPIRUZGGYCINNC-UHFFFAOYSA-N 214.224 1.419 30 40 BDEB C=C/C=C1\C(=O)Nc2ncccc2C1=O 16138238 SWNHHICYZBZMLW-YWEYNIOJSA-N 200.197 1.329 30 40 BDEB C=CCCC(=O)N1CC[C@H](Oc2ncccn2)C1 575610553 KRKYVGRXNVUBKJ-NSHDSACASA-N 247.298 1.423 30 40 BDEB CCOC(=O)C[C@@H](C#N)[C@@H](C)C(=O)OCC 1571084 QJHNHSWVRDDGPR-BDAKNGLRSA-N 227.260 1.279 30 40 BDEB C[C@@](C#N)(NC(=O)c1ccc(C#N)cc1)C1CC1 32736002 BYFFRKWMBAHNSH-AWEZNQCLSA-N 239.278 1.980 30 40 BDEB CCOC(=O)CS[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100965154 LHRMVOAHEZYIAH-RUJIVCFTSA-N 243.328 1.911 30 40 BDEB C=CCNC(=O)/C=C/c1c(C)nn(C)c1C 23979618 FZGFSLVCYSYRMJ-VOTSOKGWSA-N 219.288 1.352 30 40 BDEB O=C1CCC(=O)C1=NNc1cccc(F)c1 108160139 SCLHFOLMAVCMHJ-UHFFFAOYSA-N 220.203 1.526 30 40 BDEB N#C[C@@H](CN1CCCCC1)[C@@H](O)c1ccncc1 58159405 QKFZJZAHLCIWJM-KBPBESRZSA-N 245.326 1.741 30 40 BDEB C=CCNC(=O)CN(C)c1ccccc1 48613875 DZIBTHQAGNAHCN-UHFFFAOYSA-N 204.273 1.425 30 40 BDEB C[C@H]([C@@H](O)c1ccccc1)N(C)CC#N 24984220 HNYFAXKSWRDTSJ-ZYHUDNBSSA-N 204.273 1.564 30 40 BDEB biogenic Cc1noc([C@H](NCCCC#N)C(C)C)n1 95987488 AZAVCFWHQISHEY-SNVBAGLBSA-N 222.292 1.969 30 40 BDEB COc1ccc(N2CC(=O)[C@@H](C#N)C2)cc1 34260439 FUQIKFSYZQMWHZ-VIFPVBQESA-N 216.240 1.224 30 40 BDEB CCCc1cc(=O)n2nc(C)c(C#N)c2[nH]1 101209003 XXPQIGMBTXQDCT-UHFFFAOYSA-N 216.244 1.155 30 40 BDEB CC(C)(C)OC(=O)NCCC[C@H]1CO1 39091337 WAUPLTBYJNZQJL-QMMMGPOBSA-N 201.266 1.690 30 40 BDEB N#CC1CCN(C(=O)NC[C@H]2CCCO2)CC1 96722152 GALDKGDGMQOXFY-LLVKDONJSA-N 237.303 1.111 30 40 BDEB CN1CCN(Cc2ccccc2)[C@H](C#N)C1 19364934 WZLXPCWILYHZFF-CYBMUJFWSA-N 215.300 1.326 30 40 BDEB Cc1ccc(CNC(=O)CSCC#N)cc1 40505045 KVIXAOGMLXTOBR-UHFFFAOYSA-N 234.324 1.868 30 40 BDEB COC(=O)C1=C(C)N(c2ccc(F)cc2)CC1=O 178436 TYMBAKBLPVONSB-UHFFFAOYSA-N 249.241 1.662 30 40 BDEB CO/N=C/Nc1sccc1C(=O)OC 5526478 CHLXQMAUCNCHRP-UHFFFAOYSA-N 214.246 1.536 30 40 BDEB N#C[C@@H](NS(=O)(=O)CCC1CC1)C1CC1 97140319 ZOEMJBBAYFLOGI-SNVBAGLBSA-N 228.317 1.008 30 40 BDEB N#Cc1c[nH]c(C(=O)N2CCC[C@@H]2CF)c1 294032136 KDLSVEDQQGPJNH-SECBINFHSA-N 221.235 1.460 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H]2C/C(=N/O)[C@H]1C2 100076704 ZQIXMWXWKOMFIM-SGWTXFTOSA-N 226.276 1.846 30 40 BDEB N/N=C(\C=N\N)c1ccc(Br)cc1 16400105 VCVJGZTXBVQAHV-MLQRZSMFSA-N 241.092 1.056 30 40 BDEB Cc1cc(C)n(CC/C(O)=N/c2ncn[nH]2)n1 26259356 LHJWCLVHQRZXCL-UHFFFAOYSA-N 234.263 1.296 30 40 BDEB CC1(C)[C@H]2CC[C@@]1(C)C(O)=C2C(=O)C(=O)O 100835149 WGKAYAGSYUSGLX-QTTZVWFDSA-N 224.256 1.908 30 40 BDEB N#CCC(=O)Nc1ccc([N+](=O)[O-])cc1O 12650278 QLYKGCCGCAFDRL-UHFFFAOYSA-N 221.172 1.153 30 40 BDEB CC[C@@H](C#N)NC(=O)CSCc1ccncc1 69456340 UDEGNXMDUSOVKW-NSHDSACASA-N 249.339 1.733 30 40 BDEB Cn1cc([C@H]2CCCN2CCCC#N)cn1 69977914 IGSBQKDKPREYTA-GFCCVEGCSA-N 218.304 1.861 30 40 BDEB N#Cc1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1 29186054 IBQGRLPJOPWBIM-UHFFFAOYSA-N 247.239 1.736 30 40 BDEB CCc1ccc(C/N=C(/N)N(C)C)s1 72272499 KSCZNVNEQYOPHA-UHFFFAOYSA-N 211.334 1.687 30 40 BDEB NC(N)=Nc1nc2cc3c(cc2o1)CCCC3 32136157 KAHHPSNEHMOBMU-UHFFFAOYSA-N 230.271 1.612 30 40 BDEB C[C@@H](NC(=O)[C@@H]1CCCN1)c1cccc(C#N)c1 72542863 GANNZYYVIAHRFI-MFKMUULPSA-N 243.310 1.487 30 40 BDEB Cc1ccc(S(=O)(=O)[C@@H]2CC2(C#N)C#N)cc1 217984010 GHLZKGLVOACWMK-LLVKDONJSA-N 246.291 1.575 30 40 BDEB CCOC(=O)c1sc(COC)c(C#N)c1N 225850152 GTMILDZBTKULKZ-UHFFFAOYSA-N 240.284 1.525 30 40 BDEB C=CCOc1cccc(NC(N)=S)c1 85389796 MICAPBMJSOHTHM-UHFFFAOYSA-N 208.286 1.907 30 40 BDEB C=CCNC(=O)N[C@H](CCO)c1ccccc1 96420293 AXNYEBRPVZPGBS-GFCCVEGCSA-N 234.299 1.595 30 40 BDEB CCCCCCCCB(O)OCCNCCO 169917426 RKTRDXZWDJFLHE-UHFFFAOYSA-N 245.172 1.426 30 40 BDEB Nc1nonc1/N=C/c1cc(Cl)ccc1O 5427065 QUTYAYCEXUSEJY-UUILKARUSA-N 238.634 1.761 30 40 BDEB CN(C)C1=CC(=O)c2ccccc2[C@@H](O)N1C 490656 PSMUGLPYBCQUNS-CYBMUJFWSA-N 232.283 1.209 30 40 BDEB biogenic CCCCCCCCNC(=O)C(=O)O 60238024 VYHZNGLVVFUBAX-UHFFFAOYSA-N 201.266 1.548 30 40 BDEB C#CCNC(=O)[C@H]1COc2ccc(Cl)cc2C1 22762739 BRYGWRCYOZJDBF-SNVBAGLBSA-N 249.697 1.641 30 40 BDEB COCCNC=C1C(=O)CC(C)(C)CC1=O 101506755 GICZPJNZRWFHEU-UHFFFAOYSA-N 225.288 1.065 30 40 BDEB COc1ccccc1[C@H]1CNC[C@@H]1C#N 66345439 GPLOSSYCJUSKSM-ONGXEEELSA-N 202.257 1.522 30 40 BDEB CC[C@@H](CO)N/C(C)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C 3984892 DTEXUFBRQZUASL-FNRXPKTLSA-N 237.343 1.866 30 40 BDEB biogenic N#Cc1cccc(C(=O)NC[C@@H]2CCCO2)c1 6402366 LTLXQWSZSFVSRQ-LBPRGKRZSA-N 230.267 1.467 30 40 BDEB CC(=O)O[C@H]1CC[C@@H]2O[C@H]2CC[C@@H]1OC(C)=O 4656278 DDOPOVHQTMCWBV-BJDJZHNGSA-N 242.271 1.191 30 40 BDEB N#Cc1cccc(NC(=O)c2cnccn2)c1 15644296 AFGLYBOGDSOQKI-UHFFFAOYSA-N 224.223 1.601 30 40 BDEB COc1cccc([C@H](C#N)N2CCOCC2)c1 19934324 FGYIFPNWPBUVLI-ZDUSSCGKSA-N 232.283 1.592 30 40 BDEB in-vitro CC#CCNc1ccc([N+](=O)[O-])cc1C#N 95450202 CHWAXGXWNOYLJJ-UHFFFAOYSA-N 215.212 1.902 30 40 BDEB N#CCn1nc2cccc(Br)c2n1 218252286 VDPMDZUXOZVAQH-UHFFFAOYSA-N 237.060 1.717 30 40 BDEB Cc1cccc(C)c1OCCC/N=C(\N)N(C)C 225547393 FBAFDJOQDSIHCC-UHFFFAOYSA-N 249.358 1.949 30 40 BDEB CC(C)(CO)n1c(N)nc2cc(C#N)ccc21 675081668 HOCQQUWNPIWVMM-UHFFFAOYSA-N 230.271 1.218 30 40 BDEB N#Cc1cccnc1N[C@H]1CC[C@H](O)CC1 100173937 VECYBVRSUGIFCI-PHIMTYICSA-N 217.272 1.669 30 40 BDEB C=CCN1C=CN(CN2C=CN(CC=C)C2)C1 207002988 MHUVPRKLKNCAFA-UHFFFAOYSA-N 232.331 1.409 30 40 BDEB COC(=O)C#CCOCc1ccccc1 143212250 MEISPTLHFVDDHX-UHFFFAOYSA-N 204.225 1.380 30 40 BDEB in-vitro CC1=C(CO)C2=C(C)C3(CC3)[C@](C)(O)C(=O)C2=C1 11680739 NICJCIQSJJKZAH-CQSZACIVSA-N 246.306 1.666 30 40 BDEB in-vitro CCOC(=O)[C@@]1(C#N)C(C#N)(C#N)[C@@]1(C)CC 1638542 UBGDWKOORIQFIS-ZYHUDNBSSA-N 231.255 1.523 30 40 BDEB Cc1ccc(C(=O)/C=C2/NC(=O)CS2)cc1 101460052 ZGIJKZYGSYAKFQ-SDQBBNPISA-N 233.292 1.882 30 40 BDEB N#CC1(C#N)[C@H]2C3CC4[C@@H]2[C@@H]4[C@H]3C1(C#N)C#N 104044058 GLTWQRWKUMNHFV-SOQRYWCFSA-N 220.235 1.195 30 40 BDEB COc1ccc(CCN/C(N)=N/[C@@H]2C[C@H]2C)cc1 103338562 QZOBASIIJGHBEO-ZWNOBZJWSA-N 247.342 1.550 30 40 BDEB C=CCCC(=O)N[C@H](C(=O)O)[C@H](C)CC 54399450 NTJRSUCGNYCBNO-SCZZXKLOSA-N 213.277 1.568 30 40 BDEB COc1ccnc(N/N=C2/CCn3cccc32)n1 83984332 GKWBSVULGVCZJF-DHDCSXOGSA-N 243.270 1.507 30 40 BDEB CCCN(CC#N)CC(=O)Nc1cc(C)no1 58298277 GQWBDISWZRDAHM-UHFFFAOYSA-N 236.275 1.157 30 40 BDEB N#Cc1cc(F)c(C(=O)O)cc1[N+](=O)[O-] 39953646 VETQVQIUKQNKHY-UHFFFAOYSA-N 210.120 1.304 30 40 BDEB C#CCN1CCN(c2ccc(C#N)cc2F)CC1 65592200 QLFHEAHIKHWEAY-UHFFFAOYSA-N 243.285 1.453 30 40 BDEB N#CC[C@@](O)(c1ccco1)C(F)(F)F 8981533 CJGDOTCKAOBEIY-SSDOTTSWSA-N 205.135 1.943 30 40 BDEB in-vitro N#CCN1CCO[C@H](c2nccs2)C1 97199758 ABYYQYNOONTIOH-QMMMGPOBSA-N 209.274 1.040 30 40 BDEB C=CCCC(=O)Nc1n[nH]c(C2CCC2)n1 97136347 YPQWZHMUBXYFIK-UHFFFAOYSA-N 220.276 1.977 30 40 BDEB N#Cc1cccc(N2CCC[C@H]2C(=O)O)c1 26896446 GUPLOEBMJRWMEE-NSHDSACASA-N 216.240 1.612 30 40 BDEB N#CCc1nc(Br)cs1 306289567 OETBVMWLJJNSRH-UHFFFAOYSA-N 203.064 1.972 30 40 BDEB C=C(CN1CCOCC1)C(=O)c1ccccc1 31772101 RQGMGBHZMJFENP-UHFFFAOYSA-N 231.295 1.758 30 40 BDEB Cc1ccc2c(c1)[C@@H](CC#N)C(=O)N2C 218747305 QWOJZWWUAIETBA-SECBINFHSA-N 200.241 1.969 30 40 BDEB C/N=C(/NC)NCC[C@@H](C)c1ccc(OC)cc1 97212635 MNKKWPILSGLKQP-LLVKDONJSA-N 249.358 1.984 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1cccc(F)c1 242687821 UWPSSAYKFRLEKF-GMTAPVOTSA-N 239.271 1.476 30 40 BDEB CSc1nc(N)c(C#N)c(Cl)n1 5919190 SQSIKNPJLPNKJL-UHFFFAOYSA-N 200.654 1.306 30 40 BDEB CC/C(=N/N=C(N)N)c1ccc(C)cc1 6050121 ICNQONYPVNZQSO-UVTDQMKNSA-N 204.277 1.383 30 40 BDEB CC1=NOC2(C1)/C(=N/O)CCC/C2=N\O 100874963 WKDUYVGCDCDJJN-AMMQDNIMSA-N 211.221 1.366 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@@H](CO)C1 1857794259 PFLWCKNZCMFMGY-NXEZZACHSA-N 240.303 1.375 30 40 BDEB Cn1c(/C(C#N)=N/O)nc2ccccc21 3865372 SVFFZAWSUDKAQB-MDWZMJQESA-N 200.201 1.275 30 40 BDEB O=S(=O)(OC(F)(F)F)c1ccccc1 71624214 UZPUXLRDLVOKTB-UHFFFAOYSA-N 226.175 1.912 30 40 BDEB C#CCn1cc(NC2=NCCCCC2)cn1 217813046 SIRKMZLMSGKSQI-UHFFFAOYSA-N 216.288 1.901 30 40 BDEB O=C[C@@H]1CCN(Cc2ccccc2)CC1=O 199548523 YWIAKSINCGZDTE-LBPRGKRZSA-N 217.268 1.277 30 40 BDEB Cc1n[nH]cc1CN(CC#N)C1CCCC1 93563433 LDXPTLOEORLMKA-UHFFFAOYSA-N 218.304 1.986 30 40 BDEB N#CC(=NOCC1OCCO1)c1ccccc1 254772128 WFVUIONFJOAYPK-UHFFFAOYSA-N 232.239 1.304 30 40 BDEB C[C@@H]([C@@H]1CO1)N1C(=O)c2ccccc2C1=O 256049769 BJELZVMDDQDMFP-XVKPBYJWSA-N 217.224 1.070 30 40 BDEB CCN(CC)C(=O)[C@H]1CCCCN1C[C@H]1CO1 252487133 SESQQHGOEZIHFX-NWDGAFQWSA-N 240.347 1.108 30 40 BDEB N#Cc1cc(C(=O)O)c2cc(F)ccc2n1 685937643 VTYKFPRRUPKJRC-UHFFFAOYSA-N 216.171 1.944 30 40 BDEB C/C(CC(=O)O)=N/Nc1ccccc1[N+](=O)[O-] 16136664 SWGQSIHEJCYOLF-XFFZJAGNSA-N 237.215 1.857 30 40 BDEB N/C(=N\O)c1ccnc(N2CCCCC2)c1 19471275 LKSSYHAOBKPIBO-UHFFFAOYSA-N 220.276 1.166 30 40 BDEB CC[C@H]1CN(C(=O)C(C)(C)C#N)C[C@H]1N(C)C 84735518 XVEKAVUYXMUQRD-WDEREUQCSA-N 237.347 1.335 30 40 BDEB Cc1ccccc1/N=C/[C@H](C=O)[N+](=O)[O-] 104047563 ZLYYOXVFIFYARD-VKRGWIQLSA-N 206.201 1.542 30 40 BDEB C/C(=N\NC(N)=S)[C@@H]1C[C@@H]2CC[C@@H]1C2 100059021 CNMKSHVOZNSRQB-RSHZAWMZSA-N 211.334 1.632 30 40 BDEB Cc1cnn(CC(=O)Nc2ccc(C#N)cc2)c1 37677266 ULGXXLZBZFOVNT-UHFFFAOYSA-N 240.266 1.702 30 40 BDEB CCc1nc(C#N)c(N2C[C@H](C)O[C@@H](C)C2)o1 27061421 XHFZTMYUIRGEMW-IUCAKERBSA-N 235.287 1.722 30 40 BDEB Cn1ccc(NC(=O)c2cccc(C#N)c2)n1 12892848 FEKNOLWLGCDRDC-UHFFFAOYSA-N 226.239 1.544 30 40 BDEB C=CCN1CCN(CCOC)[C@@H](CC)C1 69840630 OPZOKQKAKRQNBX-LBPRGKRZSA-N 212.337 1.215 30 40 BDEB CC(C)CS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1C 84686934 PYUNTHCIOGKZAE-HTQZYQBOSA-N 219.306 1.585 30 40 BDEB CCN(CC#N)C(=O)c1cc(C(=O)OC)co1 95939957 UUILBKCVTXAAKL-UHFFFAOYSA-N 236.227 1.052 30 40 BDEB CN(C[C@@H]1CCOC1)c1ncccc1C#N 79017268 VLTYHIXLLHWFGE-JTQLQIEISA-N 217.272 1.426 30 40 BDEB C#CCCNC(=O)NCCc1ccccc1 70640791 FZYKSGSSIMDVPZ-UHFFFAOYSA-N 216.284 1.552 30 40 BDEB CC(C)(C)OC(=O)NC1CCN(CC#N)CC1 48576650 JUVKPFCLAYXDPB-UHFFFAOYSA-N 239.319 1.499 30 40 BDEB C[C@@H](C#N)N1CCN(CC2CCCC2)C(=O)C1 195559696 JYWHYFZAGFGQHA-NSHDSACASA-N 235.331 1.233 30 40 BDEB C=C[C@@H](C)NC(=O)N1CC[C@@H](OCCOC)C1 195571907 IDSDOVMMHVOGHF-GHMZBOCLSA-N 242.319 1.008 30 40 BDEB CC#CCSCc1nnnn1CCC 97144848 QIIDMTJJZXCEBZ-UHFFFAOYSA-N 210.306 1.340 30 40 BDEB CO[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)C=CC(=O)[C@@H]12 5618652 JTEWEOMDCJDQCW-WTFGDDLMSA-N 218.252 1.292 30 40 BDEB COc1ccccc1NN=C(C(C)=O)C(C)=O 3079060 FHAIKIVUPBYUGF-UHFFFAOYSA-N 234.255 1.641 30 40 BDEB COc1cc2c(cc1OC)C(=O)/C(=C/N(C)C)C2 30819593 KRJLTVGNRDHHNJ-CSKARUKUSA-N 247.294 1.888 30 40 BDEB COC(=O)CSc1nc(C)cc(C)c1C#N 333685 MWFISKSDSYULNM-UHFFFAOYSA-N 236.296 1.835 30 40 BDEB CC(C)Nc1nc(C#N)nc(NC(C)C)n1 492422 MTXMMWMRQLLESX-UHFFFAOYSA-N 220.280 1.384 30 40 BDEB aggregator C=C(CN(C)C)C(=O)c1ccc(OC)cc1 53281674 HRGGVRDUIMMKHK-UHFFFAOYSA-N 219.284 1.996 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C\c2ccc(O)cc2)n1 103290816 PRYXVASMZNISMM-QPEQYQDCSA-N 244.254 1.230 30 40 BDEB N#Cc1ccc(N2CCCOCC2)nc1 59950722 SKSMEVNCQAECLR-UHFFFAOYSA-N 203.245 1.180 30 40 BDEB C#CCNC(=O)N[C@@H]1CCO[C@H]1c1ccccc1 83018729 CODDXZJQJWGDGZ-OLZOCXBDSA-N 244.294 1.449 30 40 BDEB CC1CCN(c2ncc(C#N)c(N)n2)CC1 19796906 QOIOAYWJNSOFPW-UHFFFAOYSA-N 217.276 1.167 30 40 BDEB C=C(Cl)CN(CC(N)=O)Cc1ccccc1 71902318 CVZPNLZZIPSMMI-UHFFFAOYSA-N 238.718 1.726 30 40 BDEB CCOC(=O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C#N 95942571 BWPBQANDYJXWEZ-GUBZILKMSA-N 208.261 1.767 30 40 BDEB in-vitro N#Cc1ccc(NN)c(Br)c1 83324986 GIJISQUAMZVXQE-UHFFFAOYSA-N 212.050 1.606 30 40 BDEB CNc1nn(-c2cccc(C)c2)nc1C#N 256048680 VMESILIMAUGSHH-UHFFFAOYSA-N 213.244 1.489 30 40 BDEB OCCC#Cc1cc(F)c(F)c(F)c1 95632738 MQEMMFDWJFSQIS-UHFFFAOYSA-N 200.159 1.838 30 40 BDEB C#CCNC(=O)c1oc(Br)cc1C 44330862 KTHHGGXPPWQSMH-UHFFFAOYSA-N 242.072 1.714 30 40 BDEB N#CC1(NC(=O)c2cnns2)CCCCC1 58210561 IKNZPXQXLFSKAG-UHFFFAOYSA-N 236.300 1.494 30 40 BDEB CC(C)CCS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1C 84686944 GETJPDYKNCSKIT-IUCAKERBSA-N 233.333 1.975 30 40 BDEB C=CCCS(=O)(=O)NCC1(N)CCCCC1 195544420 XOYDTNYATZIGLO-UHFFFAOYSA-N 246.376 1.144 30 40 BDEB BrC#CCN1CCCCC1 196444230 IPXFLXHWSHBHKU-UHFFFAOYSA-N 202.095 1.828 30 40 BDEB CN(C)/C=N\C1CC(C)(C)NC(C)(C)C1 17002757 HCEHWAJHWRXUPR-LCYFTJDESA-N 211.353 1.886 30 40 BDEB Cc1ccc2nc(Cn3cnc(C#N)n3)cn2c1 12540534 HJWIPHLADYTRAW-UHFFFAOYSA-N 238.254 1.154 30 40 BDEB CCCC(=O)OCC(=O)Nc1ccccc1C#N 3390472 RNABYIDSKIGYOJ-UHFFFAOYSA-N 246.266 1.840 30 40 BDEB CN(C)/N=C/c1cnn(-c2ccccc2)c1 5668091 RHSHGNJLJUACQP-MDWZMJQESA-N 214.272 1.768 30 40 BDEB C#CCNC(=O)NCCOCCc1ccccc1 96410450 JLJFYCCRNJLUSI-UHFFFAOYSA-N 246.310 1.178 30 40 BDEB ON=Cc1ccc(N2CCOCC2)c(F)c1 309504132 ORDHQRCTHPMXAU-UHFFFAOYSA-N 224.235 1.470 30 40 BDEB C=CCSc1n[nH]c(=O)n1Cc1ccccc1 8988062 YKXFQEATCCDTTF-UHFFFAOYSA-N 247.323 1.898 30 40 BDEB C=CCn1c(C=O)ccc1Cn1ccnc1 78404644 WVRHBIPDJITCPP-UHFFFAOYSA-N 215.256 1.731 30 40 BDEB N#Cc1cn(-c2ccc([N+](=O)[O-])cc2)cn1 217747135 QJTFXHLLACWNSH-UHFFFAOYSA-N 214.184 1.652 30 40 BDEB CCOc1c(C)cc(/C(N)=N/O)cc1C 83843324 XUTXRGKYVZTIMA-UHFFFAOYSA-N 208.261 1.797 30 40 BDEB C=C(C)CN(C)C(=O)Nc1cncnc1OC 96496539 LXYTYSBOQQIOMG-UHFFFAOYSA-N 236.275 1.525 30 40 BDEB C[C@@]12CC[C@@H]3C[C@]1(C#N)[S@@](=O)C[C@]32C 252495737 OYLRLYPKZILIRL-QEGBUVANSA-N 209.314 1.837 30 40 BDEB Cn1cc(C#CCNC(=O)OC(C)(C)C)cn1 74942048 FFSHARXAZLGTOF-UHFFFAOYSA-N 235.287 1.296 30 40 BDEB in-vitro CC(C)/C=C1\C(=O)Nc2ncccc2C1=O 5481661 CHFIQLNUQLACEK-TWGQIWQCSA-N 216.240 1.799 30 40 BDEB O=C(O)/C=N/Nc1cc(Cl)ccc1[N+](=O)[O-] 16385174 JMWHNEZTLWFZSG-ONNFQVAWSA-N 243.606 1.731 30 40 BDEB CC(=N\O)/C(=N/O)C(=O)N(C)c1ccccc1 5370644 CWBJGAHMHDUAJY-LSCZQMSZSA-N 235.243 1.330 30 40 BDEB CC1(C)CC(OC[C@H]2CO2)CC(C)(C)N1[O] 100707365 AYJPKWBJZNALTL-JTQLQIEISA-N 228.312 1.769 30 40 BDEB COc1cc([C@H](N)C#N)cc(OC)c1OC 20176072 SDTKGRUQFNKXAO-MRVPVSSYSA-N 222.244 1.236 30 40 BDEB N#Cc1ccc(NC(=O)CC(F)(F)F)nc1 51953146 QLCQRODYKPOVDU-UHFFFAOYSA-N 229.161 1.844 30 40 BDEB C=CCN(C)/N=N\c1ccc(C(N)=O)cc1 104193258 KHOKERCIFUVQPA-YPKPFQOOSA-N 218.260 1.902 30 40 BDEB N=C(N)NN=C1c2ccccc2-c2ccccc21 1697187 LXHWLVUDHIGVBR-UHFFFAOYSA-N 236.278 1.902 30 40 BDEB N#Cc1c[nH]c2ccc([N+](=O)[O-])cc2c1=O 12505452 PZIXIFBGEDRCAM-UHFFFAOYSA-N 215.168 1.308 30 40 BDEB COc1ccc(C(=O)CC(C#N)C#N)cc1OC 36559221 QDBKDDQBOBFIMV-UHFFFAOYSA-N 244.250 1.940 30 40 BDEB COC(=O)c1cc(C#N)c2cc[nH]c2c1 14982931 AEYKJQBQENXMBM-UHFFFAOYSA-N 200.197 1.826 30 40 BDEB in-vitro CCC[C@](C)(C#N)NC(=O)c1cc(OC)no1 97108305 JYPMFSBJDLLITH-LLVKDONJSA-N 237.259 1.495 30 40 BDEB N#Cc1ccc(NC2(CO)CC2)c([N+](=O)[O-])c1 84340812 NFBSEKMMWKEESW-UHFFFAOYSA-N 233.227 1.403 30 40 BDEB C=CCn1ncc(Cl)c(Cl)c1=O 34451380 SMFJFRKNBOKQFT-UHFFFAOYSA-N 205.044 1.736 30 40 BDEB CC(=O)CCN1[C@@H](C#N)CCC[C@@H]1C#N 31771637 FMJXNHMRLUXZMS-GHMZBOCLSA-N 205.261 1.236 30 40 BDEB COc1ccc(Nc2ncc(C#N)c(N)n2)cc1 78400873 CPGRURQXZDGCQZ-UHFFFAOYSA-N 241.254 1.683 30 40 BDEB CC(=O)Nc1ccc(C/C(N)=N/OC(C)=O)cc1 138065601 BIHPSMKWSNIKHP-UHFFFAOYSA-N 249.270 1.023 30 40 BDEB C#CC[C@@H](C)OC(=O)c1c(C)nn(C)c1C 83790041 SDARLRFZUZEYMD-MRVPVSSYSA-N 220.272 1.606 30 40 BDEB CCOCCOc1c(N)cc(C#N)n1C(C)C 225876316 QEYWNMVEUGZYKZ-UHFFFAOYSA-N 237.303 1.938 30 40 BDEB CCOC(=O)c1cccc(C(=O)OCC)c1C#N 140953830 FOZONAIQKCXIML-UHFFFAOYSA-N 247.250 1.912 30 40 BDEB N#Cc1ccncc1O[C@@H]1CCSC1 585652479 NUTHUSUOBULNEL-SECBINFHSA-N 206.270 1.838 30 40 BDEB C#C[C@H](OC(=O)c1cncc(C)c1)C1CC1 97032394 JOQJDNJVCQRYCD-LBPRGKRZSA-N 215.252 1.959 30 40 BDEB CCc1ccc(/C(O)=N/c2nnnn2C)cc1 514949 VNTMYVXYLNOPPG-UHFFFAOYSA-N 231.259 1.409 30 40 BDEB C=C(C)[C@@]1(CCC)C(=O)N=C(S)NC1=O 5561304 HYYVKLXRCGRYEG-UHFFFAOYSA-N 226.301 1.291 30 40 BDEB CON/C(=N\C(=O)OC)c1ccccc1 17005403 LQFVKOPOCPLZBH-UHFFFAOYSA-N 208.217 1.351 30 40 BDEB C/C(=N/O)C(=O)c1cccc([N+](=O)[O-])c1 17430589 ILFGJQKFKSEWSJ-POHAHGRESA-N 208.173 1.628 30 40 BDEB CCNC(=S)N/N=C/c1ccc([N+](=O)[O-])o1 6296169 UIEWYHUUSJLKRI-BJMVGYQFSA-N 242.260 1.006 30 40 BDEB C[C@@]1(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CO1 493789 IDPKVZZOAVBQQZ-FYJFLYSWSA-N 233.223 1.966 30 40 BDEB C[C@@H]1C[C@H](c2ccccc2)S(=O)(=O)O1 1713413 KDGYKVSZCSEMCW-PSASIEDQSA-N 212.270 1.866 30 40 BDEB Cc1cc(C)nc(N/N=C/c2cccnc2)n1 7891019 IKZFKGUKPBAIIN-RIYZIHGNSA-N 227.271 1.934 30 40 BDEB C=CCN1CCCC[C@@H]1Cn1nc(C)nc1C 69600852 NMVVNCCYWRKHBI-CYBMUJFWSA-N 234.347 1.935 30 40 BDEB COCCC/N=C(/N)N1CCC[C@@H](C)C1 104152686 DNZUDXJUGRWMCN-SNVBAGLBSA-N 213.325 1.070 30 40 BDEB CN(C)/C=N/S(=O)(=O)c1ccc(Cl)cc1 12483900 XUCBLSSGWYJQIN-YRNVUSSQSA-N 246.719 1.619 30 40 BDEB N#Cc1cccc(NC(=O)N2CC[C@@H](O)C2)c1 61706578 SLJDETFNJXXLEV-LLVKDONJSA-N 231.255 1.157 30 40 BDEB Cc1cc2n(CCC#N)c(C)cc(=O)n2n1 12781335 LPUUNOXLUWCVFF-UHFFFAOYSA-N 216.244 1.027 30 40 BDEB Cc1ccccc1/C=N/Nc1nc(=O)c(C)n[nH]1 3947308 ACLSZGSMPCYEEN-NTUHNPAUSA-N 243.270 1.228 30 40 BDEB CN(CCC#N)C(=O)c1n[nH]c2c1CCCC2 8741028 QWMZSNKCDBBESD-UHFFFAOYSA-N 232.287 1.274 30 40 BDEB C#CCN[C@@H](CO)c1ccc(Cl)c(F)c1 97238452 RSTOLCGQAJHBBF-NSHDSACASA-N 227.666 1.735 30 40 BDEB N#Cc1nc(N)ccc1N1CCCCC1=O 228945063 RCHNGAPGYSIGLB-UHFFFAOYSA-N 216.244 1.052 30 40 BDEB COC[C@@H](C)N/C(N)=N/Cc1ccccc1 195529767 IUIMPYDCXBAUNO-SNVBAGLBSA-N 221.304 1.126 30 40 BDEB CN(C)/N=C\c1cccc2c1OC(F)(F)O2 96171562 KDVJHQQOJVXOBP-MLPAPPSSSA-N 228.198 1.904 30 40 BDEB Cc1ccc(S(=O)(=O)N/N=C/C(C)C)cc1 5081706 XDBZTMINELTCCX-XYOKQWHBSA-N 240.328 1.915 30 40 BDEB C=CCN(CC=C)C(=O)[C@@H]1CCCCN1 19519830 NDQWDIPHNZGDGC-NSHDSACASA-N 208.305 1.329 30 40 BDEB C=CCSc1nc2[nH]c(=O)cc(O)c2s1 19624428 BICZAAKXERUSAM-UHFFFAOYSA-N 240.309 1.968 30 40 BDEB C[C@H](NS(C)(=O)=O)c1ccc(C#N)cc1 30359868 QYVGKPXAJGCVLB-QMMMGPOBSA-N 224.285 1.168 30 40 BDEB CC#CC(=O)NCc1ccc(OC)c(OC)c1 277385603 IBDZRUBRTCSYJU-UHFFFAOYSA-N 233.267 1.343 30 40 BDEB C#CCN(CC(N)=O)[C@@H]1CCc2ccccc21 40539388 XZDYJDZRGLBSLM-CYBMUJFWSA-N 228.295 1.094 30 40 BDEB Cc1c(/C=N/NC(N)=S)c2ccccc2n1C 206489 ZWFXEQDJFOINKP-VGOFMYFVSA-N 246.339 1.654 30 40 BDEB N#Cc1nc(C(=O)c2ccccc2)oc1N 1652432 MUZLBRWXNZWHOC-UHFFFAOYSA-N 213.196 1.359 30 40 BDEB CCOC(=O)/C(=C\c1ccccn1)C(C)=O 8615533 JCGPGDXPKWXSCR-FLIBITNWSA-N 219.240 1.617 30 40 BDEB CS/C(=N\C#N)N1CCSCC1 103598817 RRKAPCRNQVQLBR-CLFYSBASSA-N 201.320 1.235 30 40 BDEB CCNC(=O)COc1cccc(C#N)c1 8232911 QZYOTKUVFXHUNQ-UHFFFAOYSA-N 204.229 1.073 30 40 BDEB N#CC1(c2cccnc2)CCC(=O)CC1 66055235 XMBVBQZJADWPNZ-UHFFFAOYSA-N 200.241 1.986 30 40 BDEB C[C@H]1S/C(=N\N=C\c2ccco2)NC1=O 5559671 SWYRUTDRRGAEEA-XREMMQICSA-N 223.257 1.221 30 40 BDEB N#C[C@@H]1[C@H](c2ccccc2Cl)[C@@]1(C#N)C(N)=O 15080293 CXCXLJFSNLWSFV-QRTLGDNMSA-N 245.669 1.572 30 40 BDEB N#Cc1cccnc1N1CC(n2cccn2)C1 69493429 BJYVOJULUWCRSN-UHFFFAOYSA-N 225.255 1.211 30 40 BDEB C[C@H]1CN(C)CCN1Cc1cccc(C#N)c1 89939288 UIHHHLXPRKELDG-LBPRGKRZSA-N 229.327 1.694 30 40 BDEB COc1cc([N+](=O)[O-])c(OC)cc1C#N 139029098 QFUORTWJXUMPEA-UHFFFAOYSA-N 208.173 1.484 30 40 BDEB C#CCOc1cc(C=O)cc(OCC)c1O 226233654 AQRAZPNQRCBADP-UHFFFAOYSA-N 220.224 1.615 30 40 BDEB C=CCn1c(=O)cnc2cc(OC)c(OC)cc21 89429481 GTBFHAKOJSPADM-UHFFFAOYSA-N 246.266 1.600 30 40 BDEB Cc1ccc(N/N=C2/SC(=N)NC2=O)cc1 4293292 BDAWZKOMTLQOAG-NTEUORMPSA-N 234.284 1.518 30 40 BDEB C=CCCC(=O)NCCn1nc(C)cc1C 44158708 IHGCYHXZLAXDDI-UHFFFAOYSA-N 221.304 1.582 30 40 BDEB C=C1C[C@@]2(OC1=O)C(=O)N(C)c1ccccc12 1733349 XSOLZJMKFMUBMH-ZDUSSCGKSA-N 229.235 1.361 30 40 BDEB CC1=NN=C(N/N=C/c2ccc(C)cc2)[C@H]1N 59419068 IILSLIXICUBERC-NGPAHMQLSA-N 229.287 1.034 30 40 BDEB CC(C)NC(=O)[C@H](C)Oc1ccc(C#N)cc1 12868832 HIEYBYUIQPMWJT-JTQLQIEISA-N 232.283 1.850 30 40 BDEB C#CCNS(=O)(=O)c1ccc(Cl)cc1F 8225234 VAEFOKZZYNKCAO-UHFFFAOYSA-N 247.678 1.391 30 40 BDEB N#CCN1CCN(c2ccc(Cl)cn2)CC1 71833233 ZWEKLGHWCKNLGV-UHFFFAOYSA-N 236.706 1.381 30 40 BDEB OC[C@H]1CCCCN1[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2 257345283 NNCGJXHCTDUHAH-VSVKISDMSA-N 238.331 1.462 30 40 BDEB CC(C)(C)[S@@](=O)/N=C/C1CCOCC1 116181205 ISEYRWAHITWIMU-ZHZWZMEUSA-N 217.334 1.946 30 40 BDEB CCN(CC)/C(N)=N/C[C@H](C)CN1CCCC1 75127921 PGPBNQZRIZQSOH-LBPRGKRZSA-N 240.395 1.375 30 40 BDEB C=CCNC(=S)/N=c1/ccccn1CC=C 100687595 MUNYCAMDPVAGIU-KAMYIIQDSA-N 233.340 1.635 30 40 BDEB Cc1ccc(S(=O)(=O)O[C@@H]2CCOC2)cc1 34165052 WWCNXHYRAKUQDB-SNVBAGLBSA-N 242.296 1.489 30 40 BDEB Cc1sc2ccccc2[n+]1CC(=O)O 1796242 FPJMVQJCUMUWRN-UHFFFAOYSA-O 208.262 1.582 30 40 BDEB C=CCN1CCN(CCOc2ccccc2)CC1 58403684 GFWOZZACKRTRGA-UHFFFAOYSA-N 246.354 1.869 30 40 BDEB C#Cc1cccc(NC(=O)N(CCC)CCO)c1 65550859 BXNQGYNTBQDSJN-UHFFFAOYSA-N 246.310 1.904 30 40 BDEB COc1cccc2c(O)c(C#N)cnc12 15828979 PPOYMBZZLRCTCT-UHFFFAOYSA-N 200.197 1.821 30 40 BDEB CCCn1c(C)cc(COC)c(C#N)c1=O 408607775 URJUWOYPTNEYMC-UHFFFAOYSA-N 220.272 1.585 30 40 BDEB COC(=O)N1CC[C@@H](Nc2ccc(C#N)cn2)C1 96429730 DRXBZGQUOFNEAR-SNVBAGLBSA-N 246.270 1.206 30 40 BDEB C=CCn1cc(Cl)nc(Cl)c1=O 62714133 IXZFNZWWIJWKGI-UHFFFAOYSA-N 205.044 1.736 30 40 BDEB CC1(C#N)CCN(C(=O)C(F)(F)F)CC1 95347987 CKQSHCVYYSOXDP-UHFFFAOYSA-N 220.194 1.701 30 40 BDEB in-vitro C[C@H](Cc1ccncc1)/N=C(/O)N1CCCCO1 328718142 UWUHWVYOMWDQHP-LLVKDONJSA-N 249.314 1.954 30 40 BDEB CCN(CC)/C(N)=N/Cc1ccc(F)cc1 225544955 PDGASCGTBZASAW-UHFFFAOYSA-N 223.295 1.982 30 40 BDEB CC1=CCC[C@@H](C)[C@@H]1CN1CC(O)(CC#N)C1 191919073 CTOJNROIDREKMJ-CHWSQXEVSA-N 234.343 1.939 30 40 BDEB CC#CCSc1n[nH]c(=O)n1CCCC 97599378 NPFLWHQEGLTZBI-UHFFFAOYSA-N 225.317 1.487 30 40 BDEB Cc1ccc(/C(=N\O)[C@@H](C)S(C)(=O)=O)cc1 96524489 MTBHBIUDEGYNML-NPAAXYOMSA-N 241.312 1.606 30 40 BDEB N#Cc1nn(-c2ccccc2)nc1N1CCCC1 256047022 JSDGRXJIJVLERN-UHFFFAOYSA-N 239.282 1.739 30 40 BDEB CC#CCN1C[C@@H](O)Cc2ccccc21 278953540 VYSZEBANOSQLPQ-LBPRGKRZSA-N 201.269 1.433 30 40 BDEB CC(C)(O)C#Cc1ccc(/C=N/O)cc1 100016598 YWARVELZTLHCRL-UKTHLTGXSA-N 203.241 1.617 30 40 BDEB CC(C)(C)OC(=O)N[C@@H]1COC[C@H](C#N)C1 261356436 UCPORZVNQYIJOR-IUCAKERBSA-N 226.276 1.440 30 40 BDEB C[N+](C)(C)C1=C(O)c2ccccc2C1=O 5535177 CIGGVKOGZZKROF-UHFFFAOYSA-O 204.249 1.816 30 40 BDEB COc1cc2c(cc1OC)/C(=N/N)CCC2 5368451 MUUVDLWEPVORPZ-GXDHUFHOSA-N 220.272 1.703 30 40 BDEB C#CCNC(=O)CN1CCC[C@H]1c1ccsc1 36397117 BLRPUGUDOHGOQG-LBPRGKRZSA-N 248.351 1.634 30 40 BDEB O=CC12CC3(C=O)CC(C=O)(C1)CC(C=O)(C2)C3 34445550 BOVQUCZKSHKOLK-UHFFFAOYSA-N 248.278 1.109 30 40 BDEB CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1C=O 100644053 NOGXLNSDDOXIGP-NSHDSACASA-N 216.240 1.533 30 40 BDEB CCc1ccc2[nH]c(=O)c(/C(N)=N/O)cc2c1 22119523 FPNJYVPWZMHEPB-UHFFFAOYSA-N 231.255 1.185 30 40 BDEB C=C(Br)CNC(C)(C)C(=O)OC 71910859 SGCGVRYUCPHRPK-UHFFFAOYSA-N 236.109 1.436 30 40 BDEB N#CCC(=O)N1CCCc2ccccc21 6341646 AEQUACOFJYWKHW-UHFFFAOYSA-N 200.241 1.879 30 40 BDEB COc1ccc([C@H](C#N)N2CCNCC2)cc1 19803226 TXEHYUXSMJPJQG-ZDUSSCGKSA-N 231.299 1.165 30 40 BDEB in-vitro C=CCNC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 97016366 COBWRYNAFPCQHZ-WCQYABFASA-N 238.331 1.509 30 40 BDEB C[C@@H](C#N)NC(=O)c1sccc1OC(F)F 78500264 SNJJPRCQEFESIE-YFKPBYRVSA-N 246.238 1.991 30 40 BDEB C#CCN(Cc1ccccc1)[C@H](CO)C1CC1 95974404 RPIFGCLSYRKFKH-OAHLLOKOSA-N 229.323 1.893 30 40 BDEB CCOc1cc([N+](=O)[O-])cc(C#N)c1OC 225291283 RZZPMIQSRXYXBJ-UHFFFAOYSA-N 222.200 1.874 30 40 BDEB C#CCOC(=O)OCC(F)(F)C(F)(F)F 1083810990 JGEAPUNTTDJAAP-UHFFFAOYSA-N 232.104 1.970 30 40 BDEB N#Cc1ccc(Br)cc1CO 91297299 DHXQZJIIEUTWNM-UHFFFAOYSA-N 212.046 1.813 30 40 BDEB CC(=O)O/N=C1/Sc2ccccc2C1=O 303278 LHGWAWQMKZPWEA-ZHACJKMWSA-N 221.237 1.852 30 40 BDEB O/N=C(C(=N\O)/c1ccco1)\c1ccco1 12359014 RBOZTFPIXJBLPK-DSOJMZEYSA-N 220.184 1.929 30 40 BDEB C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)c1cc[nH]n1 1565548291 AYALHLTWBJNDFN-UMNHJUIQSA-N 247.298 1.215 30 40 BDEB CCCCCC[C@@]1(C=O)C(=O)NC(=O)N1C 2041859 LTFFVLJFCRNWJO-LLVKDONJSA-N 226.276 1.076 30 40 BDEB COc1ccc(NN=C(C#N)C#N)cc1 357630 QPXWFPKBHJKCTE-UHFFFAOYSA-N 200.201 1.510 30 40 BDEB C#CC(=O)OCC(=O)Nc1ccc(C)c(C)c1 2656156 UZEIYZFDEODGEI-UHFFFAOYSA-N 231.251 1.418 30 40 BDEB CC(C)c1[nH]c(=O)c(C#N)c2c1CCC2 16945575 KPCWYYGUIIYNGF-UHFFFAOYSA-N 202.257 1.859 30 40 BDEB biogenic C=CCNC(=O)COC(=O)c1cccc(F)c1 3316978 HBPRIMVMSDBZJI-UHFFFAOYSA-N 237.230 1.285 30 40 BDEB COP(=O)(C#CP(=O)(OC)OC)OC 1901190 BHRWFTPSOZRPFM-UHFFFAOYSA-N 242.104 1.877 30 40 BDEB CS(=O)(=O)OCc1cccc(F)c1 114575669 YGGPIYKVKXFLOC-UHFFFAOYSA-N 204.222 1.302 30 40 BDEB NC(=S)N/N=C/c1c(F)cccc1Cl 18008193 BPQDBWYSKJBEOP-UUILKARUSA-N 231.683 1.646 30 40 BDEB CCOS(=O)(=O)c1ccccc1C 5860467 LQCJGDKXBVRTKR-UHFFFAOYSA-N 200.259 1.720 30 40 BDEB COc1cccc(CC/N=C(/N)NCC(C)C)c1 72272444 LSCHJJXMNVMYQL-UHFFFAOYSA-N 249.358 1.798 30 40 BDEB C=CCOC(=O)Cc1ccc([N+](=O)[O-])cc1 62697250 CIQJBFJIAWDFGX-UHFFFAOYSA-N 221.212 1.867 30 40 BDEB COCCn1ncc(C#N)c1Br 218306986 ZGKKIWAEXSVCMY-UHFFFAOYSA-N 230.065 1.164 30 40 BDEB C=CCn1nc(C(C)(C)C)c(C#N)c1N 225836782 ILRITHZTTFVGOG-UHFFFAOYSA-N 204.277 1.820 30 40 BDEB N#Cc1ccc(Br)c(C#N)n1 230490281 SKQOTOCMNGGDQK-UHFFFAOYSA-N 208.018 1.587 30 40 BDEB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@H]2C#N)cc1 252514108 BGXARGOQEANOCF-QJPTWQEYSA-N 235.308 1.645 30 40 BDEB N#CCC(=O)NC1C2CC3CC(C2)CC1C3 1624913 FKXNHOSUDRFAFL-UHFFFAOYSA-N 218.300 1.841 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H](C=O)C(F)(F)C1 616568832 FJXMHXINNWXBFP-SSDOTTSWSA-N 235.230 1.688 30 40 BDEB C=C(C(=O)O)[C@@H](CCCC[C@@H](C)O)C(=O)O 14454755 SPTZQYLKDFWPGO-VXNVDRBHSA-N 230.260 1.269 30 40 BDEB biogenic,in-vitro C[C@H](/C=N/Nc1nn[nH]n1)c1ccccc1 6468714 WHDGXYMSPXPCPZ-XAPLUZPNSA-N 216.248 1.401 30 40 BDEB N#Cc1cccc(N2C[C@H]3CCC[C@]3(CO)C2)n1 1888844106 KFSINBGRCBBSSJ-BXUZGUMPSA-N 243.310 1.552 30 40 BDEB C=CCNC(=O)C(=O)c1c(C)[nH]c2ccccc12 4163483 VSQJEZQHNVTGKH-UHFFFAOYSA-N 242.278 1.961 30 40 BDEB CC[C@H](CO)/N=C/c1cc([N+](=O)[O-])ccc1O 20058050 RGUNZRKDOFNFNR-TZZQWBKVSA-N 238.243 1.490 30 40 BDEB COc1cccc(OC)c1C(=O)CC#N 2579814 FTPPCEYLUSGNAW-UHFFFAOYSA-N 205.213 1.800 30 40 BDEB COC(=O)[C@H]1[C@H](c2ccccc2)C1(C#N)C#N 1591016 MQKJLLDSSVRDDE-WDEREUQCSA-N 226.235 1.607 30 40 BDEB COc1cc(/C=[N+](/[O-])C(C)(C)CO)ccc1O 104202250 YNXVSTQZQMXNAJ-NTUHNPAUSA-N 239.271 1.101 30 40 BDEB CCOc1ccc(/C=N/N(C)C)cc1OC 3225804 AZUXPAYHTGONEG-UKTHLTGXSA-N 222.288 1.989 30 40 BDEB CCCCCCC[C@]1(C)NC(=O)N(N)C1=O 3342828 YWQLZWIVFVTAAY-NSHDSACASA-N 227.308 1.531 30 40 BDEB C=CCONC(=O)Nc1ccccc1[N+](=O)[O-] 4009384 YOXYRKNFEVUNTB-UHFFFAOYSA-N 237.215 1.834 30 40 BDEB C=C(Cl)CN1C[C@@H](C(N)=O)CC[C@H]1C 69509385 UHSDQSVUZBZLNG-BDAKNGLRSA-N 216.712 1.325 30 40 BDEB C#CCOc1ccc([N+](=O)[O-])cc1C(=O)O 34958360 VKSAXVAXVFUADJ-UHFFFAOYSA-N 221.168 1.305 30 40 BDEB O=COCC(F)(F)C(F)(F)C(F)(F)F 72265738 SGMODZXESBQQTL-UHFFFAOYSA-N 228.063 1.992 30 40 BDEB COC(=O)[C@@H]1O[C@]1(C)c1c(F)cccc1F 85657609 XAGVAZGFFZYYCA-GXSJLCMTSA-N 228.194 1.752 30 40 BDEB C[C@@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2C)C1 225866964 NPDNCGLHXHVILF-NXEZZACHSA-N 232.331 1.961 30 40 BDEB N#C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)Oc1ccccc1 5217319 MYBURNWAGJUZAM-WUHRBBMRSA-N 243.262 1.909 30 40 BDEB CNC(=O)O/N=C\c1ccc([N+](=O)[O-])cc1 16951315 HDZYVDFFPHNXTD-WDZFZDKYSA-N 223.188 1.285 30 40 BDEB C[C@H]1CC(C)(C)N2C(=O)/C(=N\N)c3cccc1c32 101049317 OIGDVAFZPAOYHA-OPVNVCPSSA-N 243.310 1.982 30 40 BDEB C[C@H](C#N)Sc1nnc(C(F)(F)F)n1C 40457006 OHBQBFPTRXDNMY-SCSAIBSYSA-N 236.222 1.838 30 40 BDEB COc1cc(O)c(C(C)=O)c(C#N)c1O 1579597 MJAWPOYGBNGLQY-UHFFFAOYSA-N 207.185 1.181 30 40 BDEB CC(C)CNC(=O)COc1ccc(C#N)cc1 2655650 WIDUBKQDUDXTPE-UHFFFAOYSA-N 232.283 1.709 30 40 BDEB N#CC1CCN(C(=O)C[C@H]2CCCO2)CC1 110483138 IHIYFFWIPLTYBC-LLVKDONJSA-N 222.288 1.318 30 40 BDEB CCOC(=O)[C@@H](C#N)c1ccc(Cl)nn1 828420 GWAWAZHRUNXMLE-LURJTMIESA-N 225.635 1.300 30 40 BDEB C#CCN1CCC(C(=O)Nc2nccs2)CC1 54177785 CQGMWIIJPBJHND-UHFFFAOYSA-N 249.339 1.427 30 40 BDEB Cc1cc(NC(=O)NC2CC2)n(CCC#N)n1 43795437 PNBORABUJQNZMG-UHFFFAOYSA-N 233.275 1.389 30 40 BDEB CCNC(=O)COc1ccccc1C#N 3445230 ASMDPNOSUCXDCO-UHFFFAOYSA-N 204.229 1.073 30 40 BDEB N/C(=N\O)c1cccc(OCc2cccnc2)c1 19432384 NURLUQNEUQVVSN-UHFFFAOYSA-N 243.266 1.755 30 40 BDEB C=C(Br)CN(C)[C@@H]1CCN(C)C1=O 71915940 IKDAGYGNGOSZKT-MRVPVSSYSA-N 247.136 1.058 30 40 BDEB C=CCSCCNC(=O)c1cscn1 95349323 PCKOMFXUAJSETP-UHFFFAOYSA-N 228.342 1.792 30 40 BDEB C=CCN1C(=O)N/C(=C/c2ccc(F)cc2)C1=O 409128097 RNJLOIXRFHUOJX-DHZHZOJOSA-N 246.241 1.904 30 40 BDEB Cc1nc(N)nc(C(F)(F)F)c1C#N 223697598 CYIXKDZWGFPKCQ-UHFFFAOYSA-N 202.139 1.258 30 40 BDEB CSCCCC[C@@H](/N=C(/C)O)C(=O)O 328578018 JOQFCNXDJMNKRL-MRVPVSSYSA-N 219.306 1.949 30 40 BDEB N#Cc1ccc(=O)n(Cc2ccccc2)n1 1531876570 MUKXHWRQARZTDO-UHFFFAOYSA-N 211.224 1.163 30 40 BDEB C=CCNCc1cc(O)c(CNCC=C)cc1O 1680947 XJVMQBXVPNEUHN-UHFFFAOYSA-N 248.326 1.649 30 40 BDEB COc1ccc(C(=O)CC=O)c(OC)c1 101835603 BWXWSWYBDHSYKW-UHFFFAOYSA-N 208.213 1.476 30 40 BDEB CC(=O)C1=C(O)C(=O)O[C@H]1c1ccccc1F 17860548 ZSQCEMNUXSMIPM-NSHDSACASA-N 236.198 1.825 30 40 BDEB N#C[C@@H]1[C@@H](c2ccccc2Cl)[C@@]1(C#N)C(N)=O 105103070 CXCXLJFSNLWSFV-UISBYWKRSA-N 245.669 1.572 30 40 BDEB N#C[C@@H]1COCCN1C(=O)[C@H]1C[C@@H]1c1ccco1 107149891 LJODZCIPDGTQDM-VWYCJHECSA-N 246.266 1.134 30 40 BDEB N#Cc1ccc(NCC(=O)N2CCCCC2)cc1 58245243 WTCNYKMNFFDJMO-UHFFFAOYSA-N 243.310 1.983 30 40 BDEB CCN(CC#N)C/C(O)=N/C1(C#N)CCCC1 82067881 DBTYPDKUUSUPQH-UHFFFAOYSA-N 234.303 1.625 30 40 BDEB C#CCN[C@@H](C)c1ccc2c(c1)NC(=O)CO2 20084747 NNFDVABANKDTAD-VIFPVBQESA-N 230.267 1.301 30 40 BDEB C=CC1(O)CCN(C(=O)OC(C)(C)C)CC1 97758956 ZAPXTHCEAQVIDX-UHFFFAOYSA-N 227.304 1.934 30 40 BDEB C=CCNC(=O)C(=O)Nc1cccc(F)c1 4583707 UUMQCDJNVNJLIH-UHFFFAOYSA-N 222.219 1.066 30 40 BDEB COC(=O)[C@H]1O[C@H]1c1ccc(OC)c(OC)c1 1699621 TVJWKSMUDASVSJ-QWRGUYRKSA-N 238.239 1.317 30 40 BDEB CCOC(=O)COc1ccc(C#N)cc1OC 371436 YFIBUTGXDJDGKK-UHFFFAOYSA-N 235.239 1.509 30 40 BDEB C(=N/n1cnnc1)\c1ccc(N2CCCC2)o1 59138274 KAYHTEFPVLHXIC-VGOFMYFVSA-N 231.259 1.354 30 40 BDEB COc1ccc2oc(=O)c(/C(C)=N/O)cc2c1 102940097 MBSIFKIETJSWQP-NTUHNPAUSA-N 233.223 2.000 30 40 BDEB O=[N+]([O-])c1ccc(/C=N/[n+]2ccccc2)cc1 3071241 AGZQZCGKAQWJRA-JLHYYAGUSA-N 228.231 1.765 30 40 BDEB N#CCNC(=O)c1ccccc1C(F)(F)F 37714219 HQUYBRYPHWDUKK-UHFFFAOYSA-N 228.173 1.959 30 40 BDEB N#Cc1ccc(NCCn2cccn2)nc1 48446695 XLPBULNTGAMBCH-UHFFFAOYSA-N 213.244 1.262 30 40 BDEB C/C=C/CC/C=C/CC(=O)[C@H]1O[C@@H]1C(N)=O 4556379 SAPZVGRYQFNLJK-YJYPJWCOSA-N 223.272 1.111 30 40 BDEB CCn1cc(/C(N)=N\O)c2ccccc21 4675436 CIYZXMOEYMBJSH-UHFFFAOYSA-N 203.245 1.756 30 40 BDEB N#CCN(CC#N)C(=O)CCCc1ccccc1 4699248 AFWVJVBSUUPMKT-UHFFFAOYSA-N 241.294 1.885 30 40 BDEB C=CCc1cc(C(=O)NC)cc(OC)c1OC 8777366 MIEOVUVYUQPWRO-UHFFFAOYSA-N 235.283 1.792 30 40 BDEB C=CCn1c(C)nnc1SCC(=O)OC 9030980 FHTWASAPYRDLLW-UHFFFAOYSA-N 227.289 1.038 30 40 BDEB C[C@@H](C#N)CNC(=O)/C=C/c1ccccc1 71893488 ZWTWCBIMTVJKKF-AEZGRPFRSA-N 214.268 1.976 30 40 BDEB N#C[C@@H]1CN(Cc2ccccc2)CCC1=O 82371067 SQTSZZVHXRBLHW-GFCCVEGCSA-N 214.268 1.601 30 40 BDEB C=CCn1cc(-c2nc(CN)cs2)cn1 95093933 SVNUDFSMQWYCCA-UHFFFAOYSA-N 220.301 1.651 30 40 BDEB COC(=O)C[N@@+]1(C)CCCC[C@H]1c1cccnc1 248164431 YYMXZRNCLKLICR-XJKSGUPXSA-N 249.334 1.926 30 40 BDEB N#C[C@@H](Cc1cc(F)cc(F)c1)C(=O)O 585656297 ADSURIWBAMIKNE-SSDOTTSWSA-N 211.167 1.732 30 40 BDEB C=CCO[C@@H](C)C(=O)N1CCC(C#N)CC1 95957147 YYBPKVVXOAKWTB-JTQLQIEISA-N 222.288 1.340 30 40 BDEB CC[C@H](CC#N)NC(=O)c1cc(C)nc(O)c1 195563637 XNCJHTGJSHJGBJ-SNVBAGLBSA-N 233.271 1.518 30 40 BDEB Cc1nnc(C)n1/N=C/c1ccc(N(C)C)cc1 3026923 CHBOVAVSYTULBB-NTEUORMPSA-N 243.314 1.843 30 40 BDEB N#Cc1ccc(CN2CCC[C@H](CO)C2)cc1 15260710 HZSLDZRQZSKBKA-AWEZNQCLSA-N 230.311 1.763 30 40 BDEB O=C(O)/C(Cl)=C(Cl)\C=N\c1nnc[nH]1 1579919 SLJKYSKEHJSPHV-GPVLFDCGSA-N 235.030 1.281 30 40 BDEB Cc1ccc(N/N=C(\C#N)C(N)=O)c(C)c1 54659 AJVPIXZMYKPODF-XNTDXEJSSA-N 216.244 1.080 30 40 BDEB C=CC[C@H](C(=O)NC(N)=O)c1ccccc1 1622466 JLRPUDKXLPLMOJ-JTQLQIEISA-N 218.256 1.541 30 40 BDEB N#CCSc1nnc(NC2CC2)s1 8249344 NITUECZFCJNYLA-UHFFFAOYSA-N 212.303 1.728 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H]2C(C=O)[C@@H]2C1 102237278 NZZFUILVSGRYMR-HTQZYQBOSA-N 211.261 1.298 30 40 BDEB N#C[C@@H](CN1CCCC1)[C@H](O)c1ccccn1 58159396 OFHWHGXMMUOASM-AAEUAGOBSA-N 231.299 1.351 30 40 BDEB C/N=C(\NC)NCc1cc2ccccc2[nH]1 58185272 JIWWMRLZTMHFSH-UHFFFAOYSA-N 216.288 1.463 30 40 BDEB Cc1ccc(C)c(N/N=C2\CCCNC2=O)c1 13113821 VEYNIGOLKGKNRC-RVDMUPIBSA-N 231.299 1.981 30 40 BDEB N#Cc1ncn(CCc2ccc3c(c2)CCO3)n1 88106365 STYZVOHJMLMPHU-UHFFFAOYSA-N 240.266 1.327 30 40 BDEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1ccccc1 218022329 HYOIDQCMWBUYOL-GRYCIOLGSA-N 235.308 1.727 30 40 BDEB Cc1nn(C(C)C)c(C)c1C#CC(=O)O 72209903 XSXFTCLOPNSKDI-UHFFFAOYSA-N 206.245 1.517 30 40 BDEB C=C(C)CN/C(N)=N\CC[C@H]1CCCO1 225546146 JWXGFXQJTZPSLI-SNVBAGLBSA-N 211.309 1.036 30 40 BDEB CCOCCn1c(C#N)cc(N)c1OC(C)C 225875145 GVYLFMPRBGQBSI-UHFFFAOYSA-N 237.303 1.766 30 40 BDEB CCOCCC/N=C(/N)N1CCCCC1 225544910 YYSRBPWKQAFQOC-UHFFFAOYSA-N 213.325 1.214 30 40 BDEB N#Cc1n[nH]c(-c2ccccc2[N+](=O)[O-])n1 48821 MFMCVAOEXAAWCM-UHFFFAOYSA-N 215.172 1.252 30 40 BDEB Cc1ccc(C(=O)/C=C2\NC[C@@H](C)NC2=O)cc1 100479274 HDXHTXLZVQLIJF-VPMLRQHESA-N 244.294 1.170 30 40 BDEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)O 17043850 AOFBMCIQKCEFFI-UHFFFAOYSA-N 244.254 1.235 30 40 BDEB N#CCSc1nnnn1-c1ccccc1 2491031 SZONRHOWLPRVJO-UHFFFAOYSA-N 217.257 1.278 30 40 BDEB O=C1CC2(OCCO2)C(Cl)=C1Cl 4029704 HIKBMDKRDDYNBG-UHFFFAOYSA-N 209.028 1.392 30 40 BDEB biogenic c1ccc(N(C[C@H]2CO2)C[C@H]2CO2)cc1 1667571 JAYXSROKFZAHRQ-RYUDHWBXSA-N 205.257 1.291 30 40 BDEB C[C@@H]1CN(Cc2ccccc2)C[C@H]2O[C@H]12 252506367 WAJZNQCSIZHBAX-RAIGVLPGSA-N 203.285 1.906 30 40 BDEB COC(=O)c1nc2cc(C#N)ccc2s1 1083813817 PMALCYKWNZQAMA-UHFFFAOYSA-N 218.237 1.955 30 40 BDEB CCN1CCCN(c2ccc(C#N)nc2)CC1 195535302 BVBIMMRRZAFASW-UHFFFAOYSA-N 230.315 1.485 30 40 BDEB N#CCC(=O)N1CCN(c2ccc(F)cc2)CC1 5936499 LSEXHRMCWKCWPJ-UHFFFAOYSA-N 247.273 1.388 30 40 BDEB N#CCc1ccc(NC(=O)C2(C#N)CC2)cc1 156935123 PRRJRFULDVORSP-UHFFFAOYSA-N 225.251 1.995 30 40 BDEB COC[C@@H](C)NC(=O)Nc1ccc(C#N)cc1 32779394 BKHFWDIHNPPTMG-SECBINFHSA-N 233.271 1.715 30 40 BDEB COc1cc(OC(C)=O)ccc1OCC#N 2540732 QWBMWQDSJOKPEV-UHFFFAOYSA-N 221.212 1.523 30 40 BDEB in-vitro CN(C)c1ccc(/C=[N+](\[O-])C(C)(C)/C=N/O)cc1 300048 GLDMRVFEDDVXQB-YLRSKPPNSA-N 249.314 1.920 30 40 BDEB Cc1nn(C)cc1/C=N/Nc1ccccn1 6527224 FHRINZAERJRUAV-NTUHNPAUSA-N 215.260 1.570 30 40 BDEB CCS(=O)(=O)c1cc(OC)ccc1C#N 4784320 OZOJGDPBPSKANT-UHFFFAOYSA-N 225.269 1.360 30 40 BDEB COC(=O)[C@@H](C)NCc1cccc(C#N)c1 96904747 IQJUHAYJXAXIHH-SECBINFHSA-N 218.256 1.209 30 40 BDEB CSCCCn1ccc(C)c(C#N)c1=O 97114913 JTCFQSFXWPQCHB-UHFFFAOYSA-N 222.313 1.782 30 40 BDEB COc1cc(Br)cc(C#N)n1 307271042 BMSFODZYNGNTIA-UHFFFAOYSA-N 213.034 1.724 30 40 BDEB C#CCN[C@@H](CO)c1ccc(CC)cc1 97238433 HOFZKRCKXLZUQC-ZDUSSCGKSA-N 203.285 1.505 30 40 BDEB C=CCCN1C(=O)N[C@@](C)(CCC)C1=O 97212576 ARTKEPIIYOBVAL-NSHDSACASA-N 210.277 1.673 30 40 BDEB C=CCN(CC(=O)O)C(=O)c1scnc1C 86138086 WTGUZPWKTSTPPD-UHFFFAOYSA-N 240.284 1.164 30 40 BDEB O=C(CN1CCC(=NO)CC1)Nc1ccccc1 9953623 QHBJMFUVXNZJCI-UHFFFAOYSA-N 247.298 1.551 30 40 BDEB C=CCNC(=O)CN1C[C@H](C)S[C@H](C)C1 75891329 WLVYODKKUNMCPH-AOOOYVTPSA-N 228.361 1.114 30 40 BDEB C=CCNC(=O)c1nnc2ccc(C)cc2n1 46088367 DGQPKVVBVNLPMY-UHFFFAOYSA-N 228.255 1.249 30 40 BDEB CCS(=O)(=O)[C@@]1(C#N)C[C@@H](COC)C[C@@H]1C 96532319 UVEYMALRMPYQBB-GARJFASQSA-N 245.344 1.376 30 40 BDEB C=C(Cl)Cn1nc(C(C)(C)C)oc1=O 95414779 BJQWEPDGPROOKG-UHFFFAOYSA-N 216.668 1.886 30 40 BDEB C#Cc1cccc(NC(=O)NCCOC)c1 43986611 AHRJTBOAQLHUSA-UHFFFAOYSA-N 218.256 1.436 30 40 BDEB CN(C)CC#Cc1cccc(/C=N/O)c1 161462 YNDFBDFNMLUKBY-JLHYYAGUSA-N 202.257 1.408 30 40 BDEB Oc1ccc(/C=N/N2CCOCC2)cc1 3162490 DLIKRVLDOAZCBJ-FMIVXFBMSA-N 206.245 1.058 30 40 BDEB C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@@H]3C[C@@H]12 18067060 GQOWVFHMXITOCQ-HQHREHCSSA-N 232.279 1.885 30 40 BDEB N#Cc1c(-c2cccc([N+](=O)[O-])c2)noc1N 11851122 MWNBOPFYYVAAJY-UHFFFAOYSA-N 230.183 1.704 30 40 BDEB CC(=O)Nc1ccc(C2=CC(=O)C=CC2=O)cc1 536788 LJBIXBCAAKKUBP-UHFFFAOYSA-N 241.246 1.736 30 40 BDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(c1ncc(C)cn1)C2 106905283 WLCRABGVTUKTAV-YNEHKIRRSA-N 245.326 1.955 30 40 BDEB CC(=O)OC1(C#N)[C@@H](C)CN(C)C[C@H]1C 25843684 YGPHKWXQVSFVPI-SLHIUPAKSA-N 210.277 1.029 30 40 BDEB COc1cc([C@@H](N)C#N)cc(OC)c1OC 20176071 SDTKGRUQFNKXAO-QMMMGPOBSA-N 222.244 1.236 30 40 BDEB Cc1noc2ncc(C(=O)N(C)CCC#N)cc12 58365239 MKSMSKXAHNYGTD-UHFFFAOYSA-N 244.254 1.517 30 40 BDEB N#CCOC(=O)c1cccc(N2CCCC2=O)c1 7620095 BPIWRVDMMDRTLU-UHFFFAOYSA-N 244.250 1.494 30 40 BDEB C#CCN(C)[C@H](C)CNC(=O)OC(C)(C)C 84638447 HRTHEUYJHOPYHW-SNVBAGLBSA-N 226.320 1.465 30 40 BDEB C/N=C(/NCCCF)NCc1c(C)noc1C 95975115 IQMJQCKCLFLRIX-UHFFFAOYSA-N 242.298 1.316 30 40 BDEB Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1O 306553413 BIVZIUFHPHXIBQ-UHFFFAOYSA-N 235.092 1.395 30 40 BDEB CCCc1nc(N)nc(C2CC2)c1C#N 223697509 XPRZONKPLBQBSB-UHFFFAOYSA-N 202.261 1.760 30 40 BDEB CN1C(=O)/C(=N\O)c2cc(Cl)ccc21 46085210 LWCPDUMIRCIQPF-FLIBITNWSA-N 210.620 1.495 30 40 BDEB CC#CCNC(=O)Nc1cc(F)cc(OC)c1 225507982 ZYGYDUHFDRXHBQ-UHFFFAOYSA-N 236.246 1.979 30 40 BDEB CN(C)c1ncc(Br)cc1C#N 91366360 QLFQVUVFUBVXGW-UHFFFAOYSA-N 226.077 1.782 30 40 BDEB C=C(C)CSCC(=O)NC[C@@H]1CCCO1 96448038 OCHTURWWBNDWML-JTQLQIEISA-N 229.345 1.591 30 40 BDEB CO[C@@H]1[C@H]2CC[C@H]1N(c1ccc(C#N)cn1)C2 247956744 OVHOBEQOENQSNM-DMDPSCGWSA-N 229.283 1.567 30 40 BDEB C/C(=N\NC(N)=S)c1csc(C)n1 16363292 XGUNCVAALWPUCI-ONNFQVAWSA-N 214.319 1.009 30 40 BDEB C=C(C)C(=O)N1CC[C@@H]2C[C@@]21C(=O)NC1CCC1 2056225205 HMCBWLAPHVEBAB-YGRLFVJLSA-N 248.326 1.222 30 40 BDEB COc1ccc(/N=C/[C@@H](C=O)[N+](=O)[O-])cc1 104047545 WWUFZSCWKNRHSS-CAXXOGMASA-N 222.200 1.242 30 40 BDEB C[C@](C#N)(NC(=O)CNc1ccccc1)C1CC1 40162260 RZFFCBHQWORIFN-CQSZACIVSA-N 243.310 1.907 30 40 BDEB CCN1CCO[C@H](CNc2ccc(C#N)cn2)C1 69706128 CCPWPQZBFOTXIX-GFCCVEGCSA-N 246.314 1.086 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C/c2cccc(O)c2)n1 7891563 WLKZKWFXUIWNCZ-NTUHNPAUSA-N 244.254 1.230 30 40 BDEB COC(=O)[C@H]1C/C(=N/O)c2ccccc21 100236101 OMGZOHFJDXEXSS-ZJVCQKQLSA-N 205.213 1.525 30 40 BDEB CN(C)c1ccc(/C=N\C(C)(C)CO)cc1 100523432 CPXACEKHIDXTOL-ZROIWOOFSA-N 220.316 1.942 30 40 BDEB CO[C@@H](C/N=C(\N)N(C)C)c1ccccc1 170910484 QYIDJPMNPKAISF-NSHDSACASA-N 221.304 1.250 30 40 BDEB O=C(/N=C1\NCCS1)[C@H]1COc2ccccc21 78680297 XNHMDHNBDJPURA-VIFPVBQESA-N 248.307 1.382 30 40 BDEB N#CCNC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 69444291 KHDAXMPTIAROPO-JTQLQIEISA-N 236.658 1.283 30 40 BDEB N#CC1CN(c2ncc(Br)cn2)C1 306989124 HDXOKUMPQBYMBR-UHFFFAOYSA-N 239.076 1.199 30 40 BDEB C[C@@H](O)[C@H]1CCCN(Cc2ccc(C#N)o2)C1 97162236 WALFROYUPFTHQU-MNOVXSKESA-N 234.299 1.744 30 40 BDEB COCCn1cc(C#N)c(Br)n1 218296129 FZWABKOUMRBKNP-UHFFFAOYSA-N 230.065 1.164 30 40 BDEB N#Cc1ccccc1CN1CCC[C@H](N)C1 41028809 UMPGXWIAFSBUSD-ZDUSSCGKSA-N 215.300 1.481 30 40 BDEB N#Cc1ccc(Br)cc1NN 83325009 OCTHXWZZHGZKAX-UHFFFAOYSA-N 212.050 1.606 30 40 BDEB N#CC1(NC(=O)c2ncc3c(F)cccn23)CC1 528580894 KITPYWOVMIMXRP-UHFFFAOYSA-N 244.229 1.259 30 40 BDEB C/N=C(/NCc1ccsc1)N[C@@H](C)COC 72283477 WBTXBZLZYVWOGO-VIFPVBQESA-N 241.360 1.448 30 40 BDEB CCc1nnc(N2CCCO2)c(C#N)c1CC 96011360 LSAUOIOHKYHAPD-UHFFFAOYSA-N 232.287 1.615 30 40 BDEB C=CCCCN[C@@H]1CCCC[C@@H]1C(N)=O 97103581 RWOBILCJWKXNDD-WDEREUQCSA-N 210.321 1.586 30 40 BDEB N#CCOC(=O)c1cc(Cl)ccc1O 7506020 RUGMOQJYFLZRTR-UHFFFAOYSA-N 211.604 1.726 30 40 BDEB C=CCNC(=O)Cn1cc(-c2ccccc2)cn1 114095183 SDOGAJPESWQYFZ-UHFFFAOYSA-N 241.294 1.852 30 40 BDEB COc1cnc(C)c(B2OC(C)(C)C(C)(C)O2)c1 306275762 RLPUQUPYYXDBEA-UHFFFAOYSA-N 249.119 1.698 30 40 BDEB C/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)O 16137210 YMNUOGCJWOWHMY-UXBLZVDNSA-N 223.188 1.467 30 40 BDEB CC(=O)N(C)[C@H]1CCN(c2ccc(C#N)nc2)C1 1062864055 FSQASFMCGLXXEV-ZDUSSCGKSA-N 244.298 1.010 30 40 BDEB Cc1ccc(N2C[C@H](C#N)CC2=O)cc1 11894142 RQGYAEAQCQFKEO-JTQLQIEISA-N 200.241 1.872 30 40 BDEB COc1cccc(-c2nnn(CCC#N)n2)c1 4183753 BUXDSLQBBNXEFR-UHFFFAOYSA-N 229.243 1.262 30 40 BDEB COC(OC)/C(=N/N(C)C)c1ccccc1 8637816 VTZVILPRFZFJKX-ACCUITESSA-N 222.288 1.571 30 40 BDEB CCOC(=O)c1cc(C#N)c(S)nc1N 12504745 SZGLHCWSEKGHHR-UHFFFAOYSA-N 223.257 1.001 30 40 BDEB in-vitro C[C@H]1CN([C@@H]2CCC/C2=N/O)C[C@H](C)O1 100964920 KOGWRFDTZPLOTK-DSHQRIBQSA-N 212.293 1.478 30 40 BDEB N#Cc1ccc(NC2CCOCC2)nc1 36319848 SVPFUZXDYMGQFO-UHFFFAOYSA-N 203.245 1.544 30 40 BDEB CC1=CC(=O)CC(C)(C)[C@]1(O)CC[C@H](C)O 13331158 CWOFGGNDZOPNFG-GWCFXTLKSA-N 226.316 1.824 30 40 BDEB biogenic C=CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C 9459036 YSMAZQGEMISVPP-UHFFFAOYSA-N 220.272 1.750 30 40 BDEB C=CCCC[C@H](C)NC(=O)N1CC[C@H](CO)C1 95987672 YDADLNCHEOZKLX-RYUDHWBXSA-N 240.347 1.755 30 40 BDEB COCc1ccc(C(=O)NCC#N)cc1OC 95966064 MLPUDHXMQUBXFP-UHFFFAOYSA-N 234.255 1.095 30 40 BDEB C=C(Br)Cn1cc(C#N)cn1 72220978 HVCUBSSJXNNXIB-UHFFFAOYSA-N 212.050 1.663 30 40 BDEB COCCN/C(N)=N/Cc1cccc(C(C)C)c1 225404050 SOFUQKWRAKCCKD-UHFFFAOYSA-N 249.358 1.861 30 40 BDEB N#CC1(C#N)[C@H]2C=C[C@@H]([C@@H]3C=C[C@@H]32)C1(C#N)C#N 104129430 NGVJJZFVLLHKEQ-USZNOCQGSA-N 232.246 1.672 30 40 BDEB CSC(=S)N/N=C\c1ccccn1 5103611 YLAWGUKUAFQSDH-POHAHGRESA-N 211.315 1.653 30 40 BDEB C[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=N)O1 5763689 WSMUYSMZHDOAOV-XNHYUQKHSA-N 238.203 1.177 30 40 BDEB N#C[C@H](c1ccccc1)[C@H]1CCS(=O)(=O)C1 5119377 TUALSPUGHQLLAD-NWDGAFQWSA-N 235.308 1.728 30 40 BDEB C=C(C)Cn1ccn(CC(=C)C)c(=O)c1=O 1775975816 GFVDUDWCEJDCGQ-UHFFFAOYSA-N 220.272 1.162 30 40 BDEB N#Cc1ccnc(NCC2CC(O)C2)c1 84448807 RPUUSCPUUAKDHC-UHFFFAOYSA-N 203.245 1.136 30 40 BDEB CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(O)C1=O 2332243198 BNOSEPPCXWCAQM-VHSXEESVSA-N 242.319 1.163 30 40 BDEB COc1ccc(CNC(=O)CC#N)cc1OC 60970 ZWQVTSBJNBMACY-UHFFFAOYSA-N 234.255 1.234 30 40 BDEB C[C@H](/C=N/Nc1nncc(=O)[nH]1)c1ccccc1 129931 ORSXOQXKLHCXAX-MRACZJACSA-N 243.270 1.366 30 40 BDEB COC(=O)O[C@H](C#N)c1cccc([N+](=O)[O-])c1 6384780 ZFMAARWJKILJFK-SECBINFHSA-N 236.183 1.942 30 40 BDEB C/C(=N\NC(N)=S)c1ccc(C)cc1C 6486850 LTHOLBGWPSXPJV-UKTHLTGXSA-N 221.329 1.861 30 40 BDEB C=CCNS(=O)(=O)c1ccc(F)cc1 2627805 JTNIGIRUNVSLMQ-UHFFFAOYSA-N 215.249 1.290 30 40 BDEB in-vitro Cc1cc2nnc(SCCC#N)n2c(C)n1 48834583 FAIITPSQVUTJAX-UHFFFAOYSA-N 233.300 1.747 30 40 BDEB N#C[C@H](c1ccccc1)c1ccc(O)nn1 4023606 LDLGQISZEHFROU-SNVBAGLBSA-N 211.224 1.838 30 40 BDEB OCCC#Cc1ccc(CN2CCOCC2)cc1 49615615 KODSHOLCUNRJRY-UHFFFAOYSA-N 245.322 1.253 30 40 BDEB in-vitro O/N=C/C=C/c1cn(Cc2ccccc2)nn1 4218406 RRCBRUQXMGOFAY-ZAUJTXRMSA-N 228.255 1.800 30 40 BDEB COCCN1CCN(c2ccccc2C#N)CC1 69658846 RKWASVRTVPASFR-UHFFFAOYSA-N 245.326 1.327 30 40 BDEB C=CCN1C(=O)CC[C@]12CCCNCC2 306141759 WFPVRGJGHPXAEM-LBPRGKRZSA-N 208.305 1.307 30 40 BDEB CC(C)c1cc(C(=O)N(CC#N)C2CC2)on1 70808857 QZNXCGTZMIWGEJ-UHFFFAOYSA-N 233.271 1.926 30 40 BDEB CCc1nnc(N/N=C\c2ccccc2)n1N 33840976 DXNXFCMNMSOCNA-JYRVWZFOSA-N 230.275 1.000 30 40 BDEB COC(=O)[C@@H](C#N)[C@@H](C#N)c1ccc(OC)cc1 96096209 DYTBPMLKOMKYNA-RYUDHWBXSA-N 244.250 1.615 30 40 BDEB C=CCn1c(C2CC=CC2)nn(C)c1=O 585651564 QGPPXDSXXPUGKB-UHFFFAOYSA-N 205.261 1.201 30 40 BDEB C=CCNC(=S)Nc1ccccc1C(N)=O 6238093 POFNRYOFXPSSLV-UHFFFAOYSA-N 235.312 1.258 30 40 BDEB Cc1ccc(C(=O)/C=C2\NC[C@H](C)NC2=O)cc1 100479279 HDXHTXLZVQLIJF-BZPKPHBRSA-N 244.294 1.170 30 40 BDEB CC(C)CC(=O)NCCNc1ncccc1C#N 47252658 NGJTWQODGKBWIS-UHFFFAOYSA-N 246.314 1.527 30 40 BDEB CC(C)/N=C(\NC#N)Nc1cccnc1 26577082 CLHNOAUGSNXENE-UHFFFAOYSA-N 203.249 1.329 30 40 BDEB in-vitro Cc1nc(C#N)c(NCCCn2ccnc2)o1 26770637 ZPJZJMSBQVFQNS-UHFFFAOYSA-N 231.259 1.553 30 40 BDEB N#Cc1cc(-n2cnnc2)ccc1N1CCCC1 65527547 OABKRYQGMOXGHE-UHFFFAOYSA-N 239.282 1.739 30 40 BDEB N#CCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-] 4662554 QYIPGXVOMSQAFM-UHFFFAOYSA-N 239.618 1.502 30 40 BDEB N#Cc1sc2ccccc2c1S(N)(=O)=O 71784443 FWPSSSQQZYRDNP-UHFFFAOYSA-N 238.293 1.420 30 40 BDEB O=C(NO)c1ccnc2c(F)cccc12 217596493 WUNOHYJJNRRLQP-UHFFFAOYSA-N 206.176 1.493 30 40 BDEB C=CCOC(=O)c1cc(N)ccc1N(C)C 226279242 FANYHOUMKXCWAG-UHFFFAOYSA-N 220.272 1.678 30 40 BDEB C[C@H](Cn1cncn1)Nc1ccc(C#N)nc1 195575129 PWVPABDYUGYGBV-SECBINFHSA-N 228.259 1.045 30 40 BDEB Cc1c(C#N)c(Cl)nc2c1COCC2 96511118 WNGJWPNBUCCVSP-UHFFFAOYSA-N 208.648 1.988 30 40 BDEB O=c1c(/C=N/n2cnnc2)coc2ccccc12 275341 OAORZDSUUIAIOI-PJQLUOCWSA-N 240.222 1.267 30 40 BDEB C=C1C[C](C(=O)O)N(C(=O)OC(C)(C)C)C1 1560405342 ITKUUOHWHOCDFP-UHFFFAOYSA-N 226.252 1.800 30 40 BDEB CC#CCCN1C(=O)N[C@@H](CCSC)C1=O 154832469 FNPGUHMYHLZPOY-VIFPVBQESA-N 240.328 1.073 30 40 BDEB CC1=C(C)C(=O)C2=C(OCCCO2)C1=O 1588649 YQLZSRJSXMDSRZ-UHFFFAOYSA-N 208.213 1.123 30 40 BDEB COc1ccc(OC)c(C(=O)CC=O)c1 101836418 FHFZBORGXRBTDG-UHFFFAOYSA-N 208.213 1.476 30 40 BDEB N#CC1(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)CCOCC1 104320499 USFNJTUUSJVKBZ-SRVKXCTJSA-N 246.310 1.388 30 40 BDEB C#CCNC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 12916089 HZMDQUDQQPKLAL-ZACCUICWSA-N 219.284 1.131 30 40 BDEB C/C(=C\C(=O)C(F)(F)F)NC[C@@H]1CCCO1 16034633 RCIXSGNGGHMFJV-IVGLGHLBSA-N 237.221 1.790 30 40 BDEB CCS(=O)(=O)[C@H](C#N)C1CCCC1 217760613 PUXVIBCLEBZJSJ-SECBINFHSA-N 201.291 1.503 30 40 BDEB CCOC[C@@]1(C#N)CC[C@@H](S(=O)(=O)CC)C1 217945671 HNMVXSGKNXRPBI-MNOVXSKESA-N 245.344 1.520 30 40 BDEB COc1c(C)cnc(Cn2cnc(C#N)n2)c1C 61842802 UZLDIDKPXGCIFZ-UHFFFAOYSA-N 243.270 1.219 30 40 BDEB CC(C)(O)Cn1c(N)nc2ccc(C#N)cc21 675081464 DCHHLVBSWFFBDA-UHFFFAOYSA-N 230.271 1.261 30 40 BDEB CCN1CCN(c2ccc(C#N)cc2F)CC1 36886591 WDXIMBRLAPJDET-UHFFFAOYSA-N 233.290 1.839 30 40 BDEB in-vitro CCOc1ccccc1/C=N\n1cnnc1 229033 DEUZMPBTXVDQHS-AUWJEWJLSA-N 216.244 1.559 30 40 BDEB C=C1C(=O)N(C)CC[C@@H]1[C@H](CC)C(=O)OC 1711431 CPVXNWKMPNIHFB-UWVGGRQHSA-N 225.288 1.220 30 40 BDEB CC1(C)C[C@]2(CCO1)OC(=O)C[C@@H]2C#N 306571 QZJSYBFUNQXYIL-KCJUWKMLSA-N 209.245 1.401 30 40 BDEB biogenic CC(=O)/C(C#N)=N/Nc1ccc(C)cc1 353432 FMOALEJTQBYRNY-SDNWHVSQSA-N 201.229 1.876 30 40 BDEB O=C1CS/C(=C/C(=O)c2ccco2)N1 2656407 XALRCXXRWJXPSZ-RUDMXATFSA-N 209.226 1.167 30 40 BDEB C[C@]1(/N=C/c2ccncc2)CCS(=O)(=O)C1 12409081 DGBSNZUVDAQBBP-ZWSXMNCCSA-N 238.312 1.078 30 40 BDEB C/C(C[C@](O)(/C=N/O)c1ccccc1)=N\O 13758398 YPDDLKPWPQSEFM-RNAWGOFKSA-N 222.244 1.574 30 40 BDEB O=[N+]([O-])c1ccc(O)c(/C=N/c2cn[nH]n2)c1 4396608 IKXLRICQELFMHA-ONNFQVAWSA-N 233.187 1.169 30 40 BDEB N#Cc1ccsc1NC(=O)C1=COCCO1 4330626 CAQWQDBLRDSGOR-UHFFFAOYSA-N 236.252 1.446 30 40 BDEB CC(=O)COc1nc(C)cc(C)c1C#N 13961049 NIYVYKHDYXJFFN-UHFFFAOYSA-N 204.229 1.538 30 40 BDEB CCC1=[N+](CC(C)=O)CCn2c(C)ccc21 4811910 WZSHTNLHSOFUJV-UHFFFAOYSA-N 219.308 1.611 30 40 BDEB C=CCNC(=O)c1cc(Cl)ccc1O 19836621 FRVWYKQJPXTACY-UHFFFAOYSA-N 211.648 1.961 30 40 BDEB N#C[C@H]1CN(c2nc3ccccc3o2)CCO1 95950829 VSXDYHSUXIPEOH-VIFPVBQESA-N 229.239 1.557 30 40 BDEB CC[C@@H](C)n1c(C#N)cc(N)c1N1CCOCC1 225868477 VLKSDEAOFPQKPP-SNVBAGLBSA-N 248.330 1.750 30 40 BDEB COc1ccc(C[C@@H](C#N)C(=O)O)cc1OC 16697630 KKZDZTIKRNEPQG-VIFPVBQESA-N 235.239 1.471 30 40 BDEB CC1CCC(COS(C)(=O)=O)CC1 165656413 HXTMRZHXYATMLI-UHFFFAOYSA-N 206.307 1.789 30 40 BDEB C=CCNC(=O)NC(=S)c1cccnc1 106114684 MSNCGKVCTVDEAK-UHFFFAOYSA-N 221.285 1.242 30 40 BDEB CN(CCC(=O)O)c1ccc(C#N)cc1 37932603 PQSYNTYTOUONOR-UHFFFAOYSA-N 204.229 1.469 30 40 BDEB C#CCNC(=O)c1[nH]c2c(c1C)C(=O)CCC2 13018231 HAGXCRHQVAEILW-UHFFFAOYSA-N 230.267 1.205 30 40 BDEB N#Cc1ccc(NC(=O)[C@@H]2CCCO2)cc1 4460354 UZHRXBRRHUEPFR-NSHDSACASA-N 216.240 1.676 30 40 BDEB CNc1nnc(Sc2ncccc2C#N)s1 14855542 ABWUVPBJVRKAIW-UHFFFAOYSA-N 249.324 1.998 30 40 BDEB C=CCNC(=O)[C@@H]1CCCCN1C(=O)CC 95954170 QUMPYLUPRJJRNU-JTQLQIEISA-N 224.304 1.080 30 40 BDEB N#C[C@@]1(C(=O)O)CCc2ccccc2C1 85893732 RQOKINGODIOQSN-GFCCVEGCSA-N 201.225 1.770 30 40 BDEB in-vitro N#Cc1csc(/C=C/c2nccc(=O)[nH]2)c1 89765064 ZYMXHPDHUUVAJU-OWOJBTEDSA-N 229.264 1.873 30 40 BDEB C=C1C[C@@H](C(=O)OCC)[C@H](C(=O)OCC)C1 519769 VRFHDEASKDWEHW-NXEZZACHSA-N 226.272 1.695 30 40 BDEB biogenic Cc1nc(Cl)c(C#N)c2c1CN(C)CC2 82363881 APOMEVXBSSRDLE-UHFFFAOYSA-N 221.691 1.903 30 40 BDEB C=CCN(CCc1ccccc1)C(=O)CN 237944904 ZIGZXLILMJPFBJ-UHFFFAOYSA-N 218.300 1.202 30 40 BDEB C[C@H](SCc1ccccc1)C(=O)NCC#N 58191585 RDVPPDUESAPDSJ-JTQLQIEISA-N 234.324 1.948 30 40 BDEB N#CC1CCN(C(=O)NC[C@@H]2CCCO2)CC1 96722153 GALDKGDGMQOXFY-NSHDSACASA-N 237.303 1.111 30 40 BDEB C=CCOC[C@H](O)CN(CCC)CCC 5554921 KHRDQXBVYLANBF-GFCCVEGCSA-N 215.337 1.672 30 40 BDEB C#CCn1c(=N)sc2cc3c(cc21)OCO3 11919964 FSXJOIGULIDUAB-UHFFFAOYSA-N 232.264 1.544 30 40 BDEB CCOC(=O)COc1c(C#N)cccc1OC 23127123 PKXGKIVRBVNQJC-UHFFFAOYSA-N 235.239 1.509 30 40 BDEB C=CCN(CC=C)[C@@H](CNC(=N)N)C(C)C 69950824 GHKQMWCKOUPNNL-NSHDSACASA-N 224.352 1.168 30 40 BDEB C/C(=N/n1cnnc1)c1ccc(C#N)cc1 96901151 DYHUTBQYBWKHJI-DHDCSXOGSA-N 211.228 1.422 30 40 BDEB N#CC1(NC(=O)CCc2cccnc2)CCCC1 97001768 GFWCXDYWYZWWLG-UHFFFAOYSA-N 243.310 1.967 30 40 BDEB CC#CCCNC(=O)c1cccnc1C 95467362 HXTWHKVSBNIXID-UHFFFAOYSA-N 202.257 1.533 30 40 BDEB O=C1C=CC(=O)C(I)=C1 95842345 FFJVYLVTPMHYQP-UHFFFAOYSA-N 233.992 1.013 30 40 BDEB C[C@@H](c1cnn(C)c1)N(C)c1ccc(C#N)cn1 95990635 KUACVGMDZLVXBN-JTQLQIEISA-N 241.298 1.884 30 40 BDEB COC(=O)C[N+]1(C)CCCC[C@H]1c1cccnc1 66087815 YYMXZRNCLKLICR-KNVGNIICSA-N 249.334 1.926 30 40 BDEB C[C@@H]1CN(C2(C#N)CCCCC2)CCO1 41194327 GKJHOVIRLWXNAX-LLVKDONJSA-N 208.305 1.934 30 40 BDEB C#CCSCCNC(=O)c1ccncc1F 96420866 LYSUVEGIUMGBOF-UHFFFAOYSA-N 238.287 1.317 30 40 BDEB C=C1CN(C(=O)OC(C)(C)C)CC[C@H]1O 238102906 OCLNDODUSKEADM-SECBINFHSA-N 213.277 1.544 30 40 BDEB N=C(N)N/N=C/c1c(O)ccc2ccccc12 1280757 DCIDDLVSNSCTHE-VIZOYTHASA-N 228.255 1.362 30 40 BDEB Cc1nnc(S)n1/N=C/c1cccc(O)c1 5410227 VZNJHDUVKIJCLO-IZZDOVSWSA-N 234.284 1.463 30 40 BDEB N#CCn1c(C(=O)O)cc2ccccc21 20074757 SLQUFVJVTDUONL-UHFFFAOYSA-N 200.197 1.863 30 40 BDEB in-vitro C#CCNC(=O)c1cccnc1SC(C)C 40540186 OEQXCRUJTPVPRC-UHFFFAOYSA-N 234.324 1.945 30 40 BDEB Cc1cccc(CS(=O)(=O)N(C)CC#N)c1 34610923 UASPNZJOXVXBFV-UHFFFAOYSA-N 238.312 1.280 30 40 BDEB C#CCNC(=O)Cc1coc2cc(OC)ccc12 12581213 XKZGVMQUDRGNHX-UHFFFAOYSA-N 243.262 1.733 30 40 BDEB O=C[C@@H]1COCCN1Cc1ccccc1 26894985 IQAQDCSPZPRHMO-GFCCVEGCSA-N 205.257 1.086 30 40 BDEB C[C@H](Oc1ccccc1C#N)C(=O)NC1CC1 4846972 LOVDGIDGAOECTC-VIFPVBQESA-N 230.267 1.604 30 40 BDEB CCOC(=O)/C(=C\N(C)C)C(=O)C(F)(F)F 21298822 JXBLPDIZGMZWNB-WAYWQWQTSA-N 239.193 1.126 30 40 BDEB C#C[C@@H](C)OC(=O)c1cc(OC)ccc1[N+](=O)[O-] 96442433 NKVVCTXJXQOHGQ-MRVPVSSYSA-N 249.222 1.782 30 40 BDEB CC(C)C[C@](C)(NCCCCC#N)C(N)=O 71920946 ZJRZCKRRFDLNCI-LBPRGKRZSA-N 225.336 1.560 30 40 BDEB CCOc1ccc2c(=O)c(C#N)c[nH]c2c1 39100072 KCRWFINJQDRSKE-UHFFFAOYSA-N 214.224 1.798 30 40 BDEB in-vitro C[Si](C)(C)c1nn[nH]c1/C=N/c1ccccn1 225754440 SHMAWCYPXXZDSC-MDWZMJQESA-N 245.362 1.496 30 40 BDEB N#Cc1cncc(S(=O)(=O)C(F)(F)F)c1 242592448 OVCHHFQFTQFURI-UHFFFAOYSA-N 236.174 1.247 30 40 BDEB COc1ccc2c(c1)[C@@H]1O[C@@H]1[C@H](C)N2C(C)=O 252508499 XOFRSZYRKITHMQ-YLJLNXRRSA-N 233.267 1.890 30 40 BDEB CC1(C)O[C@H]1C[S@@](=O)c1ccccc1 5432844 BOXNSHNNZJYOPI-HZMBPMFUSA-N 210.298 1.972 30 40 BDEB Cc1ccc(/C=N\N=C2/NC(=O)CS2)cc1 12668875 DSOCMEHEONDHCK-SDQBBNPISA-N 233.296 1.548 30 40 BDEB Cn1nccc1C(=O)Nc1ccccc1C#N 13655866 OIZKXTXNZNEBHT-UHFFFAOYSA-N 226.239 1.544 30 40 BDEB N#CCCCOc1ccc(CC(=O)O)cc1 19843625 BPRQDQVRHMVLRF-UHFFFAOYSA-N 219.240 1.996 30 40 BDEB in-vitro CC1=C/C(=N/O)C=C(Br)C1=O 78546337 MCFUEVYZHRWDHN-UITAMQMPSA-N 216.034 1.624 30 40 BDEB Oc1nncc(N/N=C/c2cccnc2)c1Cl 13638568 REYZJTITUWISAV-WLRTZDKTSA-N 249.661 1.677 30 40 BDEB N#C[C@H](C(=O)C1CC1)c1nnc2n1CCCCC2 72678771 MDEUXFDDIUZEFW-SNVBAGLBSA-N 244.298 1.591 30 40 BDEB N#Cc1cc(N2CCC(C(=O)O)CC2)ccn1 61811388 ADKPIFNTZPKQHY-UHFFFAOYSA-N 231.255 1.254 30 40 BDEB CC(=O)Nc1ccc(C(=O)/C=C\C(=O)O)c(O)c1 31717309 WDUPEMPZLGOLRG-PLNGDYQASA-N 249.222 1.174 30 40 BDEB NC1=C(O)C(=O)[C@H](c2ccccc2F)O1 72206596 RJHORQBBYJLXJW-VIFPVBQESA-N 209.176 1.152 30 40 BDEB C[C@]12CC[C@@H](C/C1=N\N)[C@@]2(C)CC(=O)O 217614849 LQAONRUOCAOQEY-FTWBMJKCSA-N 210.277 1.602 30 40 BDEB N#Cc1ccccc1N1CCC[C@H](O)C1 40419694 QNWBQCKIJVDXIA-NSHDSACASA-N 202.257 1.519 30 40 BDEB in-vitro C[C@H](CC(=O)O)NC(=O)c1ccc(CC#N)cc1 262081918 KIJDBSBBCXJRME-SECBINFHSA-N 246.266 1.346 30 40 BDEB CS(=O)(=O)O/N=C1/CCCc2occc21 6182716 PJARBQLYVQXKGW-NTMALXAHSA-N 229.257 1.296 30 40 BDEB C/N=C(/N/N=C\c1ccccc1)N(C)C 17023484 WEIMEXQNWMWSNP-LCYFTJDESA-N 204.277 1.158 30 40 BDEB CC(C)CNC1=C(N)C(=O)c2ccccc2C1=O 100257648 UAKHNMSWEQLJCW-UHFFFAOYSA-N 244.294 1.482 30 40 BDEB CC[C@@](C)(C#N)NC(=O)c1ccc(C#N)cc1 40357710 JEBUCZARRZJKLO-ZDUSSCGKSA-N 227.267 1.980 30 40 BDEB N#Cc1ccccc1CN1CCCC[C@@H]1C(N)=O 40465849 RMPOKWFBVZIZLV-CYBMUJFWSA-N 243.310 1.398 30 40 BDEB CC(=O)C(=NNc1ccc2c(c1)OCO2)C(C)=O 137399 XGVBWORGFIYSDK-UHFFFAOYSA-N 248.238 1.361 30 40 BDEB N/N=C/c1cc(Cl)cc(Cl)c1O 4280847 MFGATNXEAQDBJY-QDEBKDIKSA-N 205.044 1.992 30 40 BDEB COc1cc(C)c(/C=N/n2cnnc2)cc1OC 408549698 XHKRSQYIIWCOES-GIDUJCDVSA-N 246.270 1.486 30 40 BDEB CN(CCC#N)C(=O)c1cnn(C(C)(C)C)c1 75572927 WFJOQUJIMVQFFA-UHFFFAOYSA-N 234.303 1.624 30 40 BDEB OC1(C#Cc2ccccc2)CCNCC1 3844228 NGARBXBWCQGVPP-UHFFFAOYSA-N 201.269 1.153 30 40 BDEB biogenic CCN(CC(=O)O)Cc1ccc(C#N)cc1 38017804 NCHXITQUPKHXDZ-UHFFFAOYSA-N 218.256 1.465 30 40 BDEB CCOC(=O)CN1C[C@H](C)/C(=N/O)C[C@@H]1C 36499852 RBDFMWNZVNGHMH-QYCKTSFUSA-N 228.292 1.110 30 40 BDEB C=CC[C@@H](C)NC(=O)[C@H]1CC[C@H](C(=O)O)CC1 262948354 OHSZXCHJKYAHMS-GMTAPVOTSA-N 239.315 1.958 30 40 BDEB CCCn1c(C#N)cc(N)c1OCCOCC 225876297 GVHKCSJXUPVIRQ-UHFFFAOYSA-N 237.303 1.767 30 40 BDEB COCCNC(=S)N/N=C1\C=C(C)CC1 56681173 DJWZREWDPZOPGG-XFXZXTDPSA-N 227.333 1.193 30 40 BDEB CC(=O)N1CCC(Oc2ncccc2C#N)CC1 96102848 VUWLUOMDBQISNO-UHFFFAOYSA-N 245.282 1.343 30 40 BDEB C=CC[C@H](C)[C@@H](C)NCC(=O)NCC(C)C 97037704 XOIOGBVBDKZIFH-NWDGAFQWSA-N 226.364 1.949 30 40 BDEB COC(=O)[C@@]1(C#N)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1 5354939 GQECTTSRFRRDHT-JBLDHEPKSA-N 246.222 1.112 30 40 BDEB N#Cc1ccccc1CN1CCC[C@@H](CO)C1 16337907 IWONZNMPDKMWRJ-GFCCVEGCSA-N 230.311 1.763 30 40 BDEB C=C(C)CN(C)C(=O)NO[C@@H]1CCCCO1 166951967 VLDGXUMEGKDMMZ-SNVBAGLBSA-N 228.292 1.662 30 40 BDEB C=CC[C@H](NC(=O)C1CCCC1)C(=O)OC 498050795 RZIAPDLSMGOQFH-JTQLQIEISA-N 225.288 1.411 30 40 BDEB C=C1C(=O)O[C@@H](CCCCC)[C@@H]1C(=O)O 1620007 YZCRACGZKLIGLZ-DTWKUNHWSA-N 212.245 1.749 30 40 BDEB biogenic Cc1cc(=O)cc(C(=O)/C=C/c2cnn(C)c2)o1 20607137 DSEWNSGAILWLSO-ONEGZZNKSA-N 244.250 1.578 30 40 BDEB N#Cc1c2c(n(C[C@@H]3CCCO3)c1N)CCCC2 32627213 ICQSDLCEVRMBMD-JTQLQIEISA-N 245.326 2.000 30 40 BDEB N#CC1(NC(=O)CN2CCCCC2)CCCCC1 32830755 RUKMSNCRZGPQDN-UHFFFAOYSA-N 249.358 1.815 30 40 BDEB NC(=S)N/N=C1/CCCc2ccccc21 100423365 PRNSUJCXOCSNAQ-RAXLEYEMSA-N 219.313 1.560 30 40 BDEB C/C(=N/O)C1C(=O)c2ccccc2C1=O 100004613 PUPVXNUXPWTHAI-SDQBBNPISA-N 203.197 1.532 30 40 BDEB COC[C@@H](C)NC(=O)c1ccc(C#N)cc1 15791172 HQCYZKSGPQSMIN-SECBINFHSA-N 218.256 1.323 30 40 BDEB C=CCNS(=O)(=O)c1ccccc1C#N 9256532 ZLKZLAGREXIYGI-UHFFFAOYSA-N 222.269 1.023 30 40 BDEB CC(C)[C@H](CCO)Nc1ccc(C#N)cn1 96427267 XZUHNMKAUJRXHV-NSHDSACASA-N 219.288 1.772 30 40 BDEB CCC[C@@H](C)/C(O)=N/S(=O)(=O)N1CCCC1 76877498 IYDHSARTDQSGDF-SECBINFHSA-N 248.348 1.720 30 40 BDEB CCOC(=O)c1cc(C#N)n(-c2ccccc2)n1 72190357 AIHXKDXGALRSNU-UHFFFAOYSA-N 241.250 1.921 30 40 BDEB CNc1nn(-c2cccc(C)c2C)nc1C#N 256048350 SJNOLNZLOYGUNG-UHFFFAOYSA-N 227.271 1.798 30 40 BDEB CCCNc1nn(-c2ccccc2)nc1C#N 256045807 BBLWEWPRUNSZPJ-UHFFFAOYSA-N 227.271 1.961 30 40 BDEB C#CCN1Cc2c(OC)ccc(OC)c2[C@H](O)C1 53146064 IBJJFQNDIQBGJC-LLVKDONJSA-N 247.294 1.186 30 40 BDEB Cc1c(Cl)nnc(N/C=N/O)c1C 15906905 NDWWIOMDGCZAQL-UHFFFAOYSA-N 200.629 1.576 30 40 BDEB C=C(C)[C@@]1(CCCC)C(=O)NC(=O)N(C)C1=O 5031926 CVTZSRDWOJWRKK-LBPRGKRZSA-N 238.287 1.447 30 40 BDEB Cc1cc(O)c2c(c1O)C(=O)C(O)=C(O)C2=O 5535001 WXLPYHMWBMMBOS-UHFFFAOYSA-N 236.179 1.113 30 40 BDEB biogenic CC1=NOC(=O)/C1=C/c1cccc([N+](=O)[O-])c1 16161107 WFAKSRWXLGEJHQ-UXBLZVDNSA-N 232.195 1.911 30 40 BDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](O)C1 23709363 KFZJYOIQOYLZRK-NSHDSACASA-N 247.254 1.428 30 40 BDEB C=CCC[C@@H](O)CN(C)[C@H]1CCSC1 110696428 VWJLIBIFGABINN-WDEREUQCSA-N 215.362 1.751 30 40 BDEB Cc1ccccc1NC(=O)C/C(N)=N\O 12504640 IVZFGVGESLEMIQ-UHFFFAOYSA-N 207.233 1.070 30 40 BDEB in-vitro N#Cc1ccc(OCCn2ccccc2=O)cc1 34652283 ZIDGXFQOTQBHQL-UHFFFAOYSA-N 240.262 1.799 30 40 BDEB C#CCNC(=O)[C@H](C)Sc1ccc(OC)cc1 25368590 FUFDTHMZUSHWIH-JTQLQIEISA-N 249.335 1.925 30 40 BDEB N#Cc1ccccc1OCc1ccc(C(N)=O)o1 48671949 ZBYNZEGXRQFIDJ-UHFFFAOYSA-N 242.234 1.829 30 40 BDEB C=C(C)CN1CCN(Cc2nccn2C)[C@@H](C)C1 69510704 GZYZDAQFZZPWKN-ZDUSSCGKSA-N 248.374 1.502 30 40 BDEB C/N=C(\NC)NC[C@H]1CCc2ccccc21 111994552 PDGNWZGJVJTWNU-LLVKDONJSA-N 217.316 1.511 30 40 BDEB C=C(C)CN1CCC(NC(=O)NCC)CC1 71879661 MCKJTMZHMNHORE-UHFFFAOYSA-N 225.336 1.346 30 40 BDEB O=C(NC[C@@H]1CO1)OCc1ccccc1 72266220 BKRMSRFJLDEBMT-SNVBAGLBSA-N 207.229 1.312 30 40 BDEB Cn1ncc(Br)c1CC#N 72209652 NJYXVTFDPRFPAE-UHFFFAOYSA-N 200.039 1.249 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1ccccc1OC 226102155 QOMVVHQEWCXPGZ-VIFPVBQESA-N 233.223 1.191 30 40 BDEB CCn1cc(/C=N/NC(N)=S)c2ccccc21 40570747 CGMCNTFHGXQVNR-VGOFMYFVSA-N 246.339 1.828 30 40 BDEB CC1(C)OB(c2ccc3c(c2)CNC3)OC1(C)C 196418169 PYNZSPXHQFJJOJ-UHFFFAOYSA-N 245.131 1.589 30 40 BDEB O=C1C=CO[C@@H]2COC3(CCCCC3)O[C@@H]12 98073408 FEWYIKHGBKYLNQ-MNOVXSKESA-N 224.256 1.544 30 40 BDEB CN(C)N=Cc1cccc2c1OC(F)(F)O2 261491072 KDVJHQQOJVXOBP-UHFFFAOYSA-N 228.198 1.904 30 40 BDEB N#CC1(C(=O)NCCCCC(=O)O)CCCC1 97035978 GDZSUQFRCUZHEF-UHFFFAOYSA-N 238.287 1.441 30 40 BDEB N#Cc1ccccc1N1CCCNCC1 20075422 QOYMNMBDKTWPNM-UHFFFAOYSA-N 201.273 1.358 30 40 BDEB in-vitro COc1ccc(OCC(=O)C2CC2)c(C#N)c1 552744 BYVDOBZIPLWBEZ-UHFFFAOYSA-N 231.251 1.925 30 40 BDEB C=CCNC(=O)c1cnn(-c2ccccc2)n1 8271370 IBXZSLSSXJDIGV-UHFFFAOYSA-N 228.255 1.183 30 40 BDEB COC(=O)[C@H](NCC#N)c1cc(F)ccc1F 69708272 DFJUIUJRRCCVOK-SNVBAGLBSA-N 240.209 1.292 30 40 BDEB O=C(C[n+]1cccc(O)c1)c1ccc(F)cc1 1666161 DEUYLYGLANGVRM-UHFFFAOYSA-O 232.234 1.702 30 40 BDEB CCOC(=O)[C@]1(C#N)C(C)(C)C1(C#N)C#N 4974539 RLFHBAXSRXSCHB-LLVKDONJSA-N 217.228 1.133 30 40 BDEB C/N=C(\N)NCCc1ccc(Cl)cc1 52035891 BNLBJVSYTQJAMZ-UHFFFAOYSA-N 211.696 1.417 30 40 BDEB C#CCNC(=O)N(C)[C@H](C)c1cccc(O)c1 67580661 FKFHONWQBUNLAU-SNVBAGLBSA-N 232.283 1.728 30 40 BDEB CN(CCC#N)C[C@@H]1Cc2ccccc2O1 19586076 INXRVEKNXIXFOW-LBPRGKRZSA-N 216.284 1.836 30 40 BDEB N#Cc1cccc(C(=O)NC2CCC(O)CC2)c1 15589971 QFVRAVOUFYXVII-UHFFFAOYSA-N 244.294 1.592 30 40 BDEB C#CCNC(=O)c1cccc(Br)n1 95451520 UFESUTDFTRNRAI-UHFFFAOYSA-N 239.072 1.207 30 40 BDEB N#C[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=NO1 217838864 IBPDWQHJIBILPZ-VIFPVBQESA-N 217.184 1.611 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](CC=O)C1 71624405 XPZCYZRSVIZGRM-SECBINFHSA-N 213.277 1.832 30 40 BDEB CS(=O)(=O)O[C@H]1CCOC2(CCCC2)C1 74942338 NQFHSSUAQITMPO-VIFPVBQESA-N 234.317 1.454 30 40 BDEB N#Cc1ccccc1CN[C@H]1CCCNC1 79439231 JUUBZGPTPSYLRC-ZDUSSCGKSA-N 215.300 1.400 30 40 BDEB C=CCN/C(=N/C)N1CC(C)(C)C1(C)C 225510483 UXRYIXCPANOFAD-UHFFFAOYSA-N 209.337 1.868 30 40 BDEB C#CCNC(=O)Cc1sc(S)nc1C 48608672 CPKCITODVJTMNL-UHFFFAOYSA-N 226.326 1.032 30 40 BDEB C[C@H](CC#N)N1CCC(Cn2ccnn2)CC1 96483872 CZRZYLZSMHTKGP-LLVKDONJSA-N 233.319 1.292 30 40 BDEB CNC(=N)N/N=C\COc1ccc(C)cc1 5760599 VTSHBBNVMMSSCH-AUWJEWJLSA-N 220.276 1.103 30 40 BDEB N#Cc1c(-c2ccccc2F)noc1N 11851107 NLUXDIOJIIAUNP-UHFFFAOYSA-N 203.176 1.935 30 40 BDEB CNc1ncc(B2OC(C)(C)C(C)(C)O2)s1 206115638 WYDPHGZZVJPEDF-UHFFFAOYSA-N 240.137 1.484 30 40 BDEB CCOc1cccc(/C=N/NC(N)=S)c1 6223524 UNZQIBHDBFYEHB-KPKJPENVSA-N 223.301 1.252 30 40 BDEB CCOC(=O)C/C(=N/Nc1ccccc1)C(C)=O 5457521 WOPVDXTUXLTVRG-QINSGFPZSA-N 248.282 1.997 30 40 BDEB CC(=O)N(C)[C@H]1CCN(c2ccc(C#N)cn2)C1 1062864517 SDFKKJGDJXVYLJ-LBPRGKRZSA-N 244.298 1.010 30 40 BDEB COCCCNC(=O)Nc1ccc(C#N)cc1 32779383 MPMIDGIJJKZQJX-UHFFFAOYSA-N 233.271 1.716 30 40 BDEB Cc1ccc([C@@H](C#N)c2ccc(NN)nn2)cc1 1400039 KHRPLAATYKUYGE-LLVKDONJSA-N 239.282 1.726 30 40 BDEB N#C[C@H](NC(=O)c1ccco1)c1cccnc1 49820652 NKVYYZZBHCFAOU-JTQLQIEISA-N 227.223 1.669 30 40 BDEB C=CCNC(=O)N[C@@H](C)Cc1ccc(O)cc1 65589713 VKXHFFDNDDVWOB-JTQLQIEISA-N 234.299 1.808 30 40 BDEB CCc1nc2n(c(=O)c1C#N)CCCS2 5607368 WUULDOJGYFDKAC-UHFFFAOYSA-N 221.285 1.173 30 40 BDEB C=CCn1c(NCCO)nc2ccccc21 9434666 YOEFAFNUTMWTPI-UHFFFAOYSA-N 217.272 1.627 30 40 BDEB COC(=O)N1N=Cc2ccccc2[C@@H]1C#N 75624945 PHFPZOGOWKCDHT-JTQLQIEISA-N 215.212 1.667 30 40 BDEB C=C[C@@H](CC)OC(=O)c1cnn(C)c1C 195550521 COUMNVBGIXPPIM-VIFPVBQESA-N 208.261 1.850 30 40 BDEB N#Cc1cc2ccccc2n1CC(=O)O 257198038 RAUZQNZBFONMCO-UHFFFAOYSA-N 200.197 1.598 30 40 BDEB N#Cc1ccc(N[C@H]2CCC[C@H]2C(N)=O)nc1 84425407 UIESJHZPKIHYMX-ZJUUUORDSA-N 230.271 1.019 30 40 BDEB Nc1cc[n+](C2=C(O)c3ccccc3C2=O)cc1 5685302 XTWWKWFABHFAGF-UHFFFAOYSA-O 239.254 1.636 30 40 BDEB CC(=O)C1=C(O)/C(=C\c2ccco2)OC1=O 5385683 IWGFMYAZPOEARZ-VMPITWQZSA-N 220.180 1.578 30 40 BDEB COc1cc(/C=N/O)ccc1OC(C)=O 2571723 ZGDMTTBRZGXHJQ-IZZDOVSWSA-N 209.201 1.429 30 40 BDEB N#Cc1cc2ccccc2nc1N1CCNCC1 20271131 YIHLHQVNPQKDLB-UHFFFAOYSA-N 238.294 1.516 30 40 BDEB in-vitro C=C[C@@H]1NC(=S)N(c2ccccc2)C1=O 270574 PKRUBDUTSITAIG-VIFPVBQESA-N 218.281 1.462 30 40 BDEB C#CCNC(=O)c1cc(C)nc2ccccc12 22761795 ANSBGODOVRPZTJ-UHFFFAOYSA-N 224.263 1.906 30 40 BDEB N/C(C[C@@H]1CC(c2ccc(F)cc2)=NO1)=N\O 34929320 DCGBNHKZDIPDNM-VIFPVBQESA-N 237.234 1.455 30 40 BDEB O=C1OC/C(=C(/O)c2ccccc2)C1=O 18156395 XLCKUZQXDURNOJ-HJWRWDBZSA-N 204.181 1.082 30 40 BDEB CN(C[C@H]1CCOC1)c1ncccc1C#N 79017271 VLTYHIXLLHWFGE-SNVBAGLBSA-N 217.272 1.426 30 40 BDEB C#CCN[C@@H](C)[C@@H]1COc2ccccc21 97374696 PWRWECHTDAPHKX-JQWIXIFHSA-N 201.269 1.774 30 40 BDEB CCn1ncc(I)c1C#N 72339202 IKGJWCSHOYQQCK-UHFFFAOYSA-N 247.039 1.379 30 40 BDEB C#CCn1ncc(C#N)c1Br 218306828 FAQFOPJYKSKYCD-UHFFFAOYSA-N 210.034 1.150 30 40 BDEB OCCOCC(F)(F)C(F)(F)C(F)(F)F 34412864 TZDLXSQBIYOTMV-UHFFFAOYSA-N 244.106 1.828 30 40 BDEB CCN1CCN(c2ccc(/C=N/O)cn2)CC1 72225541 HEBYGPGRAVEJAG-GXDHUFHOSA-N 234.303 1.032 30 40 BDEB C[C@H]1CN(Cc2ccccc2C#N)CCN1 83814660 IVWBDWLKYZAMHT-NSHDSACASA-N 215.300 1.352 30 40 BDEB CN(N)c1nc(C(F)(F)F)ccc1C#N 199552069 OSYDZJIFOCLOLJ-UHFFFAOYSA-N 216.166 1.282 30 40 BDEB CN/C(N)=N/C[C@@H](c1ccc(C)cc1)N(C)C 252484221 FRZZCKODRGZKCB-LBPRGKRZSA-N 234.347 1.132 30 40 BDEB N#Cc1ccc(N2C[C@@H]3CCC[C@]3(CO)C2)nc1 599174616 VQHMUWPXOOXCQF-GXTWGEPZSA-N 243.310 1.552 30 40 BDEB CCCS(=O)(=O)N/N=C(\C)c1cccs1 5411895 KZNJKCHMPVZNJP-CSKARUKUSA-N 246.357 1.802 30 40 BDEB C#CCNC(=O)c1cc(C(C)C)nn1CC 40506379 HJMULBRVDBNNNT-UHFFFAOYSA-N 219.288 1.389 30 40 BDEB C=CCNc1nc(Cl)nc(Cl)n1 2034658 MXCZYRJBEZWBSA-UHFFFAOYSA-N 205.048 1.776 30 40 BDEB C[C@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H](C)CO1 32797039 VBYWURNAZSFQKJ-QWRGUYRKSA-N 244.294 1.808 30 40 BDEB C/C(=N\NC(N)=S)[C@@H]1OCCc2ccccc21 4962687 GQNZGLSYIQELPG-KYJZABPNSA-N 249.339 1.510 30 40 BDEB CCC[C@H](O)CCC(=O)C1=C(O)CCC1=O 101176057 XELANFVNQQLZSI-QMMMGPOBSA-N 226.272 1.672 30 40 BDEB COC(=O)C1=C(C)N/C(=C\c2ccncc2)C1=O 58885538 RVYBMSBSLLBSEY-YFHOEESVSA-N 244.250 1.042 30 40 BDEB C[C@@H](C#N)NC(=O)/C=C/c1ccsc1 68925583 GEKZTTOHLOLZMP-SGJFDWMWSA-N 206.270 1.790 30 40 BDEB CCOC(=O)CC[C@@H](C#N)C(=O)OCC 2042308 CFYXWCUNWACGLA-QMMMGPOBSA-N 213.233 1.033 30 40 BDEB C=C(C)CNC(=S)N/N=C/c1ccc[nH]1 3320894 YIVKKNBLCSFIDH-NTUHNPAUSA-N 222.317 1.389 30 40 BDEB C=CCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O 2405258 KJKYTWORXLDKLI-NSHDSACASA-N 248.282 1.168 30 40 BDEB C=C(COc1ccc([N+](=O)[O-])cc1)C(=O)O 69906840 NDDXJXKNTGQJPG-UHFFFAOYSA-N 223.184 1.614 30 40 BDEB CN(C)C(=O)CSc1ncccc1C#N 7051818 WSMKMYZPBLSZMJ-UHFFFAOYSA-N 221.285 1.134 30 40 BDEB CC(=O)[C@@H](C#N)c1nnc2n1CCCCC2 15987000 ZYQLUAQZRVDRQV-SECBINFHSA-N 218.260 1.201 30 40 BDEB C=CC[C@H](C)[C@H](C)N1C[C@@H](O)C[C@H]1C(=O)OC 97084412 OYUOCBIJPCJSRR-BJDJZHNGSA-N 241.331 1.195 30 40 BDEB C[C@H](O)CCN(C)Cc1ccccc1C#N 75780370 KRBSSCVUIPJPLZ-NSHDSACASA-N 218.300 1.761 30 40 BDEB CC#CCOc1ccc(C(=O)NCC)cc1 78983399 JOOHVPAIHOZBBS-UHFFFAOYSA-N 217.268 1.838 30 40 BDEB N#Cc1ccccc1CN1CC[C@@H](O)C1 61707922 LLUGSDLAUDJJCJ-GFCCVEGCSA-N 202.257 1.125 30 40 BDEB O=C1CSC(=S)N1/N=C\c1ccco1 33399782 VTLMZXCCVUYWJY-WTKPLQERSA-N 226.282 1.474 30 40 BDEB COc1ccc(N/C(N)=N/C[C@H](C)OC)cc1 189389358 KTMLHMLZGXWYQC-VIFPVBQESA-N 237.303 1.457 30 40 BDEB COCCC[C@@H](N)B1OC(C)(C)C(C)(C)O1 196707267 URYFHXUGOVLANL-SECBINFHSA-N 229.129 1.372 30 40 BDEB N#CCC(=O)Nc1ncccc1Br 83367724 UCRCIZGXEFOYPC-UHFFFAOYSA-N 240.060 1.696 30 40 BDEB CC(C)CCN/C(N)=N/C[C@H](O)c1ccccc1 69617328 IZNKWAUZXZWMES-ZDUSSCGKSA-N 249.358 1.670 30 40 BDEB N#Cc1ccccc1CN1C(=O)CSC1=O 4475551 VVCUDOJCIRPPJG-UHFFFAOYSA-N 232.264 1.754 30 40 BDEB N#Cc1cc2n(c1N)-c1ccccc1C2=O 431753 PMHSXRNFAKCWNU-UHFFFAOYSA-N 209.208 1.476 30 40 BDEB Cc1nccn1[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2 100965635 MDLXDHLELOXKBA-AAGVIUJUSA-N 205.261 1.993 30 40 BDEB C#CCCN(C)[C@@H](C)Cc1cccnc1 22066115 BARYOSPPJCHJAO-LBPRGKRZSA-N 202.301 1.968 30 40 BDEB in-vitro C[C@H](NC[C@H]1CO1)[C@@H]1COc2ccccc2O1 3159667 ASWWZSSOKRTFCQ-KWBADKCTSA-N 235.283 1.203 30 40 BDEB biogenic C=CCNC[C@@H](O)COc1cccc(C)c1C 26919727 BRSQIMHOUSISDQ-CYBMUJFWSA-N 235.327 1.819 30 40 BDEB C=C(Cl)CN1CCCC[C@@H]1C1OCCO1 69619325 LROUTPAKORNWGO-SNVBAGLBSA-N 231.723 1.966 30 40 BDEB COc1cccc([C@@H]2CNC[C@H]2C#N)c1 259828734 JSEJIBRRSDDEGN-PWSUYJOCSA-N 202.257 1.522 30 40 BDEB C=CCn1c(=O)oc(=O)c2ccccc21 152877 LPYKDXKUIKQFQI-UHFFFAOYSA-N 203.197 1.141 30 40 BDEB NNC(=S)NN=C1CCCCCCC1 5282838 LJYJMKJWHFSMHU-UHFFFAOYSA-N 214.338 1.425 30 40 BDEB N#CCC(=O)NC12CC3CC(CC(C3)C1)C2 5898678 IICCUEKXZRJMDI-UHFFFAOYSA-N 218.300 1.985 30 40 BDEB COc1ccc(/C(C[n+]2ccccc2)=N/O)cc1 17299067 ZUEZHWYKEZGVSL-CCEZHUSRSA-O 243.286 1.861 30 40 BDEB C=C(C)COCCN=C(NCC)NCC 252480271 BZFOZMHESYJZCS-UHFFFAOYSA-N 213.325 1.154 30 40 BDEB CCCCCCCn1c(=O)[nH]cc(C#N)c1=N 1604566 MOUXIENEBJBTKK-UHFFFAOYSA-N 234.303 1.498 30 40 BDEB C[C@H](C#N)N1C(=O)c2ccccc2C1=O 34067347 CCMYZTUSYFAWOI-SSDOTTSWSA-N 200.197 1.195 30 40 BDEB in-vitro C#CCNC(=O)N[C@H](C)c1ccc(F)cc1 27334207 GHKIJZIXGIHFED-SECBINFHSA-N 220.247 1.819 30 40 BDEB C=CCN(CC=C)C(=O)/C=C/c1cnn(C)c1 58394031 BNIPEXAFXSLKBV-VOTSOKGWSA-N 231.299 1.634 30 40 BDEB NC(=N/O)/C(=N/O)c1nc2ccccc2s1 6283601 HIHRLZSGAOJULV-GHXNOFRVSA-N 236.256 1.221 30 40 BDEB C/C(CC(C)(C)c1ccccc1)=N\NC(N)N 19332115 BEDYVWDCRYITEB-MHWRWJLKSA-N 234.347 1.521 30 40 BDEB CC[C@@H](CC#N)OC(=O)c1cccnc1 195577126 XHZZLWZPTONIAH-JTQLQIEISA-N 204.229 1.931 30 40 BDEB CCS(=O)(=O)[C@]1(C#N)C[C@H](COC)C[C@@H]1C 96532314 UVEYMALRMPYQBB-AXFHLTTASA-N 245.344 1.376 30 40 BDEB C[C@H](C#N)NC(=O)c1ccc(F)cc1F 40350595 WOIOKWHHPSANEX-ZCFIWIBFSA-N 210.183 1.607 30 40 BDEB C#CCNC(=O)Nc1cccc(OC)c1 12895579 WQLCINCNABQRGG-UHFFFAOYSA-N 204.229 1.450 30 40 BDEB CCN1CCN(c2nnc(C)c(C)c2C#N)CC1 29358767 ZFLQTTIQDHSIDD-UHFFFAOYSA-N 245.330 1.107 30 40 BDEB Cc1ccc(-n2nnnc2SCC#N)cc1 3498929 ICPJLUDZFJSMQX-UHFFFAOYSA-N 231.284 1.586 30 40 BDEB C=CCOC(=O)C1(C)[C@H]2[C@@H]3C=C[C@H](O3)[C@H]21 100740670 NCFQFXLHJKOXEF-GRXFLCFDSA-N 206.241 1.305 30 40 BDEB C[C@@H](C=O)C(=O)c1cccc([N+](=O)[O-])c1 101411507 WFDLJXFGMPYABS-ZETCQYMHSA-N 207.185 1.613 30 40 BDEB COCCNC(=S)N/N=C/c1ccsc1 3262720 RNIIQDRTYKZDMR-IZZDOVSWSA-N 243.357 1.193 30 40 BDEB CC[C@@H](C#N)NC(=O)/C=C/c1ccc(C#N)cc1 58162628 OXNBDIYGZDGNBN-GWJCSSMESA-N 239.278 1.990 30 40 BDEB O=C(O)c1ccccc1/C=N/n1cnnc1S 5547904 WCXGEGNIZHZHSP-LFYBBSHMSA-N 248.267 1.147 30 40 BDEB C=C(Br)CSc1ncnn1C 97375615 QBBRUOQMSSBXLU-UHFFFAOYSA-N 234.122 1.816 30 40 BDEB COc1ccc(C#N)c(Br)n1 95830232 CCJWWICFJRKWQJ-UHFFFAOYSA-N 213.034 1.724 30 40 BDEB N#Cc1cc2ccccc2nc1O[C@@H]1CCNC1 71386311 VDZAHXGHZGIRGH-GFCCVEGCSA-N 239.278 1.847 30 40 BDEB C=CCOCc1ncn2c1CN(CC1CC1)CC2 96094727 GFEUGHDFOPFABJ-UHFFFAOYSA-N 247.342 1.811 30 40 BDEB N#Cc1cncc(SC(F)(F)F)n1 91252745 UCFQPUAQYNPPLZ-UHFFFAOYSA-N 205.164 1.960 30 40 BDEB CCCCCCN(C)CCCNC(=O)/C=N/O 2230884 QDMOSUDHYLSPFA-SDNWHVSQSA-N 243.351 1.465 30 40 BDEB C/C(=N/NC(N)=S)c1cc(Cl)ccc1O 5287757 VZBVKWRGNFOJJA-XGICHPGQSA-N 243.719 1.603 30 40 BDEB N#Cc1cc(-c2ccccc2)nc(NN)n1 519912 YZTVCDLGORZRNH-UHFFFAOYSA-N 211.228 1.301 30 40 BDEB Cc1nc2ccccc2n1C/C(N)=N/O 11735092 YJTDMTIJOBWONB-UHFFFAOYSA-N 204.233 1.091 30 40 BDEB COc1cc(C#N)ccc1OC(=O)[C@@H]1CCCO1 60388009 RMPFTIRTOPMEHO-NSHDSACASA-N 247.250 1.651 30 40 BDEB C=CCn1c(SCC#N)nnc1C1CC1 44865845 QGBQEHWLHFHFSR-UHFFFAOYSA-N 220.301 1.957 30 40 BDEB CO[C@H](C)CC(=O)NCc1cccc(C#N)c1 58210321 BYWMOVLPQBAPTM-SNVBAGLBSA-N 232.283 1.599 30 40 BDEB N#CCc1ccc(N[C@H]2SC(=O)NC2=O)cc1 4054435 CLTSPQXWKLFMKL-JTQLQIEISA-N 247.279 1.474 30 40 BDEB C[C@@H]1CC(=O)NCCN1c1cccc(F)c1C#N 71889416 JKCPMKJECKVTKT-SECBINFHSA-N 247.273 1.412 30 40 BDEB COCCCCn1ccc(C)c(C#N)c1=O 95939555 TVYREPWFGNDXEJ-UHFFFAOYSA-N 220.272 1.455 30 40 BDEB C=CCN1C(=O)CCC[C@@]12CCCNC2 306141087 VLAPWRFBKZLYIO-LBPRGKRZSA-N 208.305 1.307 30 40 BDEB C[C@@]12CC[C@@H](C/C1=N\N)[C@@]2(C)CCC(=O)O 225603819 WWAVABRYZCOUEX-UBPOHEGBSA-N 224.304 1.992 30 40 BDEB CC(=O)c1cc(C(N)=O)c(SCC#N)nc1C 95117486 RTBRUIVWFJEBRZ-UHFFFAOYSA-N 249.295 1.307 30 40 BDEB COC(=O)C[N@+]1(C)CCCC[C@H]1c1cccnc1 248164424 YYMXZRNCLKLICR-BBRMVZONSA-N 249.334 1.926 30 40 BDEB C=C(C)CN(CC)[C@H]1CCN(C(C)C)C1=O 95442097 LEOGQOZRQUTFBB-LBPRGKRZSA-N 224.348 1.894 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](C=O)[C@@H]2C[C@H]21 257982822 JXGPEKRYVARRTQ-KXUCPTDWSA-N 225.288 1.831 30 40 BDEB CCCC1(C/N=C(\N)N2CCOCC2)CCC1 97227706 BRIZEOSHNWLELP-UHFFFAOYSA-N 239.363 1.604 30 40 BDEB Cc1cc(C)c(C#N)c(SCCN)n1 20396781 ABKDPMHLJZEHDC-UHFFFAOYSA-N 207.302 1.621 30 40 BDEB O=C(O)C[C@@H](C(=O)O)[n+]1ccc2ccccc2c1 3921348 OSLAYRYGZWZBKP-NSHDSACASA-O 246.242 1.228 30 40 BDEB Nc1nc(S)nc(O)c1/N=C\c1ccccc1 100425746 SAKOXVNKDMWWLF-MLPAPPSSSA-N 246.295 1.804 30 40 BDEB CCOC(=O)c1cc(C(C)(C)C)[nH]c(=O)c1C#N 8648834 ATDUMDBRIKHOSH-UHFFFAOYSA-N 248.282 1.721 30 40 BDEB NC(=S)N/N=C\C=C/c1ccccc1 8579322 SHUQFXIRXYXNOZ-PNLRFAOHSA-N 205.286 1.519 30 40 BDEB C=CCn1c(Cl)c(C=O)sc1=O 9419468 ZLFPSVFONFNTJJ-UHFFFAOYSA-N 203.650 1.562 30 40 BDEB C=C(Br)CN(C)CCCNC(C)=O 71910888 YUESEXYNIWFRLN-UHFFFAOYSA-N 249.152 1.353 30 40 BDEB C=CC[C@H](CC(N)=O)NC(=O)OC(C)(C)C 72481996 FCTCHINSHLHXOL-MRVPVSSYSA-N 228.292 1.331 30 40 BDEB OCC#CCN1CCCC[C@H]1c1cccnc1 55208397 CRQXVIJRCUAAGY-AWEZNQCLSA-N 230.311 1.604 30 40 BDEB N#Cc1ccc(CN2CCC(CO)CC2)cc1 36720953 SDMNKWJZZNHXCA-UHFFFAOYSA-N 230.311 1.763 30 40 BDEB CC(C)(C)OC(=O)N1CCC(OCC#N)CC1 38478305 QBKIYLAAMXUGDA-UHFFFAOYSA-N 240.303 1.926 30 40 BDEB N#Cc1ccccc1N1CCC(N)CC1 36754865 OZMVWNGOAFNQRL-UHFFFAOYSA-N 201.273 1.486 30 40 BDEB C=CC/N=C(/NC)N1C[C@@H](C)C[C@H](C)C1 73068543 VKJBAAIEDLQGMB-QWRGUYRKSA-N 209.337 1.726 30 40 BDEB CC(=O)c1cnc2c(C#N)c(C)nn2c1C 281449 DNTNHOOXOGEOKX-UHFFFAOYSA-N 214.228 1.420 30 40 BDEB CC(=O)Nc1ccc(NN=C(C#N)C#N)cc1 357631 TWZPHYPHHDMGCP-UHFFFAOYSA-N 227.227 1.460 30 40 BDEB N#Cc1cccc(OCCN2CCC[C@@H](O)C2)c1 42337746 RSMCHKIPAOAZOK-CYBMUJFWSA-N 246.310 1.394 30 40 BDEB N=C(N)N/N=C/c1cc(Cl)c(O)c(Cl)c1 1410737 OKTWYVXMCLQCIC-QLKAYGNNSA-N 247.085 1.516 30 40 BDEB Cc1cc(CSc2ncc(C#N)c(N)n2)on1 8528414 RGIBNHADUHPLQK-UHFFFAOYSA-N 247.283 1.519 30 40 BDEB N/C(=N\CCC1CCC1)N1CCCCC1 97013743 HHCMSMQUAXETOM-UHFFFAOYSA-N 209.337 1.977 30 40 BDEB C#CCCOC(=O)c1ccc2c(c1)CCO2 83812502 UOAIELFFNIMELW-UHFFFAOYSA-N 216.236 1.802 30 40 BDEB C[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1N(C)C 78895454 MWGLVJFOXORZIY-RYUDHWBXSA-N 249.358 1.479 30 40 BDEB N#Cc1nccnc1S(=O)(=O)c1ccccc1 34543148 VGUOAQYMXUDOTB-UHFFFAOYSA-N 245.263 1.181 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C\c2ccccc2)n1 31649522 VGHMMSWSJBDFKP-JYRVWZFOSA-N 228.255 1.524 30 40 BDEB CC(C)(C)OC(=O)N1CCOC[C@@H]1CC=O 38530169 KAKZEJFXZCXYMP-VIFPVBQESA-N 229.276 1.211 30 40 BDEB Cc1cc(Br)ncc1/C=N/O 72222943 XKFVLDOLBANCCM-ONNFQVAWSA-N 215.050 1.961 30 40 BDEB O=[N+]([O-])c1ccc(/C=N/NC(=S)S)cc1 114514 YSOIIRJXYQJIFN-WEVVVXLNSA-N 241.297 1.733 30 40 BDEB CCOC(=O)/C(C#N)=N\Nc1ccccc1 12368374 NVOMLTILICGMJT-UVTDQMKNSA-N 217.228 1.541 30 40 BDEB N#C[C@H]1C2(CCCCC2)[C@@]1(C#N)C(N)=O 15081052 MYKZKVSYBJBSRG-GZMMTYOYSA-N 203.245 1.086 30 40 BDEB CN(C)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 169794682 YFUXOUTZAKECIS-UHFFFAOYSA-N 248.135 1.447 30 40 BDEB Cc1n[nH]c(C)c1CN(CCC#N)CCC#N 152852408 JKQQMARVGVOMAF-UHFFFAOYSA-N 231.303 1.656 30 40 BDEB N#Cc1cccc(NC(=O)CCn2cncn2)c1 10816907 NSLHMLIGUBBQPL-UHFFFAOYSA-N 241.254 1.179 30 40 BDEB N#Cc1ccc(NC(=O)CCCC(=O)O)cc1 151602 WEBMHBYOOJFPSY-UHFFFAOYSA-N 232.239 1.752 30 40 BDEB C=CCOc1ccc(NC(=O)C(=O)OCC)cc1 3672054 XYVQYMGYJMVQEI-UHFFFAOYSA-N 249.266 1.753 30 40 BDEB C=C1C(C)(C)[C@]2(C(=O)O)CC[C@]1(C(=O)O)C2 100837916 MMVKKAPDVJOVCX-NWDGAFQWSA-N 224.256 1.908 30 40 BDEB N#Cc1ncn(Cc2ccnc(Cl)c2)n1 60299245 UYPGJNTXIMVUGH-UHFFFAOYSA-N 219.635 1.246 30 40 BDEB N#Cc1ccc(Oc2ccc3nnnn3n2)cc1 12922885 JBHZIJNGVGPBDB-UHFFFAOYSA-N 238.210 1.183 30 40 BDEB CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@H](C)O 13331160 CWOFGGNDZOPNFG-GXFFZTMASA-N 226.316 1.824 30 40 BDEB biogenic CCc1ccccc1OCC(=O)N(C)CC#N 69451395 DSNYRZAQRSXXQK-UHFFFAOYSA-N 232.283 1.610 30 40 BDEB COc1ccc(-c2cnc(C#N)c(C#N)n2)cc1 4648851 PBKPPRWPZLSEAY-UHFFFAOYSA-N 236.234 1.896 30 40 BDEB CC[C@@]12OCC(C#N)(C#N)[C@@](C#N)(C(=N)O1)[C@H]2C 5902127 QWJFDRXIBCJDET-GGZOMVNGSA-N 244.254 1.310 30 40 BDEB CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CO1 72207777 XEANBMDEHAYTRY-DTWKUNHWSA-N 215.293 1.935 30 40 BDEB COC(=O)/C=C/C(=O)c1ccc(F)cc1 34797464 UNZOCCGHFVLZOO-VOTSOKGWSA-N 208.188 1.738 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1cccc([N+](=O)[O-])c1 226102228 UEQSSFMNHCXCCW-SECBINFHSA-N 248.194 1.090 30 40 BDEB CC[C@@H](/C(=N/O)C(C)(C)C)S(C)(=O)=O 96524583 KDUHBKIBKIGATK-SGXDDJEGSA-N 221.322 1.686 30 40 BDEB CCS(=O)(=O)[C@]1(C#N)C[C@@H](COC)C[C@@H]1C 96532317 UVEYMALRMPYQBB-DCAQKATOSA-N 245.344 1.376 30 40 BDEB CC1=NN(C)[C@H](Oc2ccccc2)C1=NO 299888490 LSSBYVREACNJMI-LLVKDONJSA-N 219.244 1.543 30 40 BDEB C=CCNC(=O)[C@@H](C)N1CCCCCCC1 69322546 DGSNCWQUJJWTPL-GFCCVEGCSA-N 224.348 1.943 30 40 BDEB COC(=O)C[C@H](C)NC(=O)C1(C#N)CCCC1 79307870 LMTMRYMVVCMFNW-VIFPVBQESA-N 238.287 1.138 30 40 BDEB C/C=C\[C@@H](C#N)Nc1ccccc1C(N)=O 5124671 QRPUZJMXWIPHOG-ANTNXHBISA-N 215.256 1.666 30 40 BDEB C=C(C)C(=O)N1CC[C@@H]2C[C@]21C(=O)NC1CCC1 2056225204 HMCBWLAPHVEBAB-QMTHXVAHSA-N 248.326 1.222 30 40 BDEB C=C(COc1cc(C)ccc1[N+](=O)[O-])C(=O)O 70380621 ITCBPOFKESRYDS-UHFFFAOYSA-N 237.211 1.923 30 40 BDEB Cc1nc(NC[C@H](C)O)c(C#N)c2c1CCCC2 20588871 COGKJRSWCAZEIE-VIFPVBQESA-N 245.326 1.933 30 40 BDEB Cc1c(O)cccc1C(=O)C[n+]1ccccc1 1693861 GHZXDSYJCCQETG-UHFFFAOYSA-O 228.271 1.871 30 40 BDEB C#CCN1CCO[C@@H](c2ccc(F)cc2)C1 51688883 MDXIULSSNRTXRT-CYBMUJFWSA-N 219.259 1.832 30 40 BDEB N#Cc1ccc(NC(=O)c2ccno2)cc1 2652523 LEAWOAKVPNRWGB-UHFFFAOYSA-N 213.196 1.799 30 40 BDEB Cc1cccc(CNC(=O)CSCC#N)c1 33002811 VBFAQUUSPDJRFN-UHFFFAOYSA-N 234.324 1.868 30 40 BDEB C=CCOC(=O)C1(C)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]21 100740668 NCFQFXLHJKOXEF-XKNYDFJKSA-N 206.241 1.305 30 40 BDEB C/C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/O 104354216 MZISWTHYYSCWSH-POHAHGRESA-N 239.187 1.896 30 40 BDEB CCOc1ccc(Cl)cc1/C(N)=N\O 52860781 VXNATNOYZJMPHO-UHFFFAOYSA-N 214.652 1.833 30 40 BDEB CNC(=O)[C@H](C#N)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 106867710 FLQDCYLJGYVADM-UKKRHICBSA-N 234.299 1.268 30 40 BDEB COc1cc([N+](=O)[O-])ccc1NC(=O)/C=N/O 4218976 CGXLDFKRVWTMLL-BJMVGYQFSA-N 239.187 1.002 30 40 BDEB CNCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 199587777 UGAWCTKVAYZCRM-GUDRVLHUSA-N 223.125 1.473 30 40 BDEB COc1cc(C#N)ccc1N1CCCC1=O 135074570 FDGQVINZMFNZHR-UHFFFAOYSA-N 216.240 1.694 30 40 BDEB C=CCCOCC/N=C(\N)N1CCC[C@@H](C)C1 97229905 LMBTURQGCAHYRY-GFCCVEGCSA-N 239.363 1.626 30 40 BDEB COc1ccc(C#CC[C@H](C)O)cc1F 95632234 LRYQSMPJLISMNS-VIFPVBQESA-N 208.232 1.957 30 40 BDEB Cc1cc(F)cc(S(=O)(=O)N(C)CC#N)c1 97114281 YWUBNUYNROOFJL-UHFFFAOYSA-N 242.275 1.278 30 40 BDEB N/C(=N/C1CC(c2ccccc2)C1)NC1CC1 225541500 LTTYOYPEBLRCGS-UHFFFAOYSA-N 229.327 1.999 30 40 BDEB C=CCSc1nnc(S)c2[nH]cnc12 5824465 VLNWOZJSFXDEMI-UHFFFAOYSA-N 224.314 1.920 30 40 BDEB Cc1ccc(CC(=O)N(CC#N)CC#N)cc1 6478877 NDIOPBSSMCSVJX-UHFFFAOYSA-N 227.267 1.413 30 40 BDEB CCCCC12CN3CCN(CC(C3)/C1=N\O)C2 22945547 PIHHORLYXRGOLW-WYMLVPIESA-N 237.347 1.254 30 40 BDEB CCN(CC)c1ccc(/C=N\c2nnn[nH]2)cc1 104204566 DZUYMBPVPGFPMN-LCYFTJDESA-N 244.302 1.797 30 40 BDEB NC(=S)N/N=C1/C=Cc2ccccc2C1=O 3160717 XOPQPXXAHRNMCF-LCYFTJDESA-N 231.280 1.085 30 40 BDEB C[N+](C)(C)CCCCCCCNC(=O)/C=N/O 4756451 YFLCSKSDGAMIFO-UHFFFAOYSA-O 244.359 1.219 30 40 BDEB Cn1cnnc1SCc1ccccc1C#N 7007048 YKBILLLKDIVLKF-UHFFFAOYSA-N 230.296 1.979 30 40 BDEB CC#CCOC(=O)c1cnn(CC(C)C)c1 97237826 CLMBFROEZRAOMX-UHFFFAOYSA-N 220.272 1.719 30 40 BDEB N#Cc1ccc(C(=O)N2CCC(N)CC2)cc1 36753364 GBAHIFUGUUFEPY-UHFFFAOYSA-N 229.283 1.122 30 40 BDEB CC(/C=N\NC(=N)N)=C\c1ccccc1 31647650 JWXAGPNSDZBUAD-PLIRCIIQSA-N 202.261 1.559 30 40 BDEB COc1ccc(C#CCCO)cc1OC 34420239 BTSAKSUXEFQZCF-UHFFFAOYSA-N 206.241 1.438 30 40 BDEB O=S(=O)(OCC(F)(F)F)c1cccnc1 72002367 XJHRIXHVGTZXGV-UHFFFAOYSA-N 241.190 1.349 30 40 BDEB CC1CCN([C@H](C)C/N=C(/N)NC2CC2)CC1 225528979 QUCRAOXNKBXUDU-LLVKDONJSA-N 238.379 1.174 30 40 BDEB CC(C)=CC/N=C(\N)N1CCC[C@@H](C)C1 191150438 IOQRGBAMTXJIEY-LLVKDONJSA-N 209.337 1.999 30 40 BDEB N#Cc1c(Br)[nH]c2ncnc(N)c12 34614415 NVJFFHZJCFOMTJ-UHFFFAOYSA-N 238.048 1.174 30 40 BDEB C=C1[C@@H]2[C@@H](C[C@H]1O)C(=C)CC[C@@H]1C(=C)C(=O)O[C@@H]21 253389147 XFVLNEYIZGZDHP-XVIXHAIJSA-N 246.306 1.987 30 40 BDEB biogenic,in-vitro CC/N=C(/N)N(C)Cc1cccc(OC)c1 52038746 ZTMPSSSDXDOZNP-UHFFFAOYSA-N 221.304 1.462 30 40 BDEB CCOC(=O)[C@]1(C)O[C@]12C[C@H](C)N(C)C[C@@H]2C 544968 NUSPFIPXZQKSOH-UKJIMTQDSA-N 241.331 1.437 30 40 BDEB C#CCNC(=O)COc1ccccc1Cl 10029810 DEJLMLQJEVOMGH-UHFFFAOYSA-N 223.659 1.468 30 40 BDEB C=C(C)CN1C(=O)C(=O)c2ccccc21 2116424 XUBDXXUUQMKNFQ-UHFFFAOYSA-N 201.225 1.792 30 40 BDEB biogenic C=C(C(=O)OC)[C@@H]1Cc2cc(C(C)=O)ccc2O1 13378429 VRFFYSMCJGZOPF-ZDUSSCGKSA-N 246.262 1.922 30 40 BDEB biogenic,in-vitro COc1ccc(/N=C2\SCC(=O)N2C)cc1 6179280 AKEUQAFTQABWHF-QXMHVHEDSA-N 236.296 1.888 30 40 BDEB C=C(COc1cccc(F)c1C#N)C(=O)O 69907017 OMYHKJWVNLZXMB-UHFFFAOYSA-N 221.187 1.717 30 40 BDEB COCCN(CCC#N)Cn1cc(Cl)cn1 71797059 WSOMXYSCRQFXKT-UHFFFAOYSA-N 242.710 1.356 30 40 BDEB C#CCN(CC1CC1)C(=O)NC[C@H]1CCCO1 97021035 AXTMERCOLZFJCE-GFCCVEGCSA-N 236.315 1.220 30 40 BDEB C[C@H](CCO)Nc1ccc([N+](=O)[O-])c(C#N)c1 97145344 DFHNJELCRFZGSH-MRVPVSSYSA-N 235.243 1.649 30 40 BDEB N#Cc1ncn(Cc2cc(Cl)ccn2)n1 86130426 XXEYIYQPQHJJPL-UHFFFAOYSA-N 219.635 1.246 30 40 BDEB Cc1c(CNc2ccn(C)n2)cc(C#N)n1C 89536587 QTFCGYDRZZZTMU-UHFFFAOYSA-N 229.287 1.551 30 40 BDEB CCOc1ccc(C=Nn2cncn2)cc1O 16692767 OHTKWJKKGUITEJ-UHFFFAOYSA-N 232.243 1.265 30 40 BDEB N#Cc1ccc(OC2CCOCC2)nc1 12370587 CCEWHGWDICBASG-UHFFFAOYSA-N 204.229 1.511 30 40 BDEB in-vitro C#CCNC(=O)c1cccc2c1O[C@H](C)[C@@H]2C 36396685 CRCGFPNWURHJKY-VHSXEESVSA-N 229.279 1.934 30 40 BDEB CC/N=C(/NCC)NCc1cccc(COC)c1 195529785 ZAFKJMDWZGGWIC-UHFFFAOYSA-N 249.358 1.908 30 40 BDEB C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C=O 34310008 KDDCJBFJUBOMOR-RKDXNWHRSA-N 243.303 1.946 30 40 BDEB in-vitro C=CCN1C(=O)C(=O)N(Cc2ccccc2)C1=O 48332367 GFLWBVQZWAWLGA-UHFFFAOYSA-N 244.250 1.163 30 40 BDEB C/C(CCS(=O)(=O)c1ccccc1)=N/O 13545037 HCPYXACPFYDPJC-LUAWRHEFSA-N 227.285 1.701 30 40 BDEB COc1ccc(CN[C@H]2CCCOC2)cc1C#N 87824300 YJASHCWASIBNFT-ZDUSSCGKSA-N 246.310 1.835 30 40 BDEB C=CCNC(=O)N[C@H]1CCC[C@]1(C)CO 78932936 FAIBMGOFGUSHFK-GXSJLCMTSA-N 212.293 1.023 30 40 BDEB C=CCn1nnnc1SC[C@@H]1CCCOC1 79109741 NPBJVFGGSRBXMM-SECBINFHSA-N 240.332 1.378 30 40 BDEB CCN(CC(=O)O)Cc1ccccc1C#N 38017509 MVSSESUQNNQHPO-UHFFFAOYSA-N 218.256 1.465 30 40 BDEB N#CCCn1ccnc1C(=O)c1cccnc1 186766225 ZZRSXCNJAXZNDT-UHFFFAOYSA-N 226.239 1.423 30 40 BDEB CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1cccc(F)c1 218640498 BKLOZBLSQNNRAM-GARJFASQSA-N 242.271 1.151 30 40 BDEB CNC(=N[C@H]1C[C@@H]1C1CCCCC1)NC 97009508 JSLHFUGSFOKNEJ-MNOVXSKESA-N 209.337 1.750 30 40 BDEB C[C@@H](C/N=C(/N)N(C)C)c1nccs1 97375160 OLNONWGPCRBUTN-ZETCQYMHSA-N 212.322 1.123 30 40 BDEB C=CCSc1nc(O)c2cn[nH]c2n1 18167800 XVMNMLNJNSMBOL-UHFFFAOYSA-N 208.246 1.337 30 40 BDEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)OC1 2048267 VBUJPOUUFUPHLI-VOTSOKGWSA-N 230.219 1.638 30 40 BDEB CC#CCN1CCC[C@@H](COc2ncccn2)C1 1849498401 DYNSVUVVQRLFSK-CYBMUJFWSA-N 245.326 1.591 30 40 BDEB C=CCNC(=O)Nc1cc(C#N)ccc1OC 50107609 HLFWYMXZVLRASC-UHFFFAOYSA-N 231.255 1.874 30 40 BDEB COc1cccc(Nc2ncc(C#N)c(N)n2)c1 160028 VEEQDUBAIQOPIR-UHFFFAOYSA-N 241.254 1.683 30 40 BDEB Cc1ccnc(NC(=O)CN(C)CCC#N)c1 69703494 SNPGSVHIXZZIHB-UHFFFAOYSA-N 232.287 1.174 30 40 BDEB CCOC(=O)CC[C@](F)(C#N)C(=O)OCC 1736184 VTRDNWSCCYTUAG-JTQLQIEISA-N 231.223 1.125 30 40 BDEB C/C(=N/NC(=N)N)C1=CC(C)(C)CCC1 4856095 POCLFTVGMGGYFV-ZSOIEALJSA-N 208.309 1.982 30 40 BDEB CC(C)=CC(=O)[C@H](C#N)C(=O)N1CCCC1 103502692 WFRYRWBGMMCXHY-JTQLQIEISA-N 220.272 1.284 30 40 BDEB COC(=O)[C@@H](C)CN(C)c1cc(C#N)ccn1 42707624 VOPJESOZURRWCB-VIFPVBQESA-N 233.271 1.199 30 40 BDEB CCC(=O)N1CCC[C@@H](C(=O)O[C@H](C)C#N)C1 61769621 BANXZNZCDOLBOF-NXEZZACHSA-N 238.287 1.090 30 40 BDEB CC(C)N1C[C@@H](Nc2ncccc2C#N)CC1=O 60378026 YLDIMMCEBALCPA-NSHDSACASA-N 244.298 1.374 30 40 BDEB C=CCN1C(=O)CCc2cc(OCCN)ccc21 218792656 NKSTXZFVCDSGIJ-UHFFFAOYSA-N 246.310 1.489 30 40 BDEB COc1ccc(/N=C2/SCC(=O)N2C)cc1 61688159 AKEUQAFTQABWHF-VAWYXSNFSA-N 236.296 1.888 30 40 BDEB C=CCn1cnnc1SCC(=O)c1ccc[nH]1 36397522 KKXXDKLDKPEDHD-UHFFFAOYSA-N 248.311 1.767 30 40 BDEB C[C@@]1(/N=C/c2ccccc2)CCS(=O)(=O)C1 5677623 HERAGWBHSWNJPZ-AUWXEVLLSA-N 237.324 1.683 30 40 BDEB N#CCCNC(=O)COc1ccc(F)cc1F 31712804 XIUMSRZPTMFAAM-UHFFFAOYSA-N 240.209 1.373 30 40 BDEB C=C[C@](C)(C#CCN1CCCCC1)OC(C)=O 53238 MOWBFSVWUWWXGP-CQSZACIVSA-N 235.327 1.984 30 40 BDEB COc1ccc2sc(C)[n+](CC(=O)O)c2c1 1957826 VKECRUDKBOBFHS-UHFFFAOYSA-O 238.288 1.590 30 40 BDEB C/N=C(\N)NCCCN(C)C1CCCCC1 52020014 RLETXEIOHJLZFB-UHFFFAOYSA-N 226.368 1.175 30 40 BDEB CSc1sc2c(=O)[nH]c(O)nc2c1C#N 4987644 YIFWGMJRSLOFBK-UHFFFAOYSA-N 239.281 1.284 30 40 BDEB N#Cc1ccc(CN2CCCC[C@@H]2C(=O)O)cc1 8699124 GNTPJBTYWLKYLW-CYBMUJFWSA-N 244.294 1.997 30 40 BDEB C/C(Nc1ccccc1N)=C1\C(=O)COC1=O 104062488 POKOUCZYWPXOQA-XFFZJAGNSA-N 232.239 1.081 30 40 BDEB C=C(C)CN1CCC(C(=O)NCC)CC1 69414242 WTKIMMXKPCAPKX-UHFFFAOYSA-N 210.321 1.411 30 40 BDEB CCOC(=O)CCC/C(=N/O)c1cccnc1 22060421 GJLCWKBYOATURA-KAMYIIQDSA-N 236.271 1.993 30 40 BDEB in-vitro Cc1cc2cc(/C(N)=N/O)c(=O)[nH]c2cc1C 22119511 DQTBRTQTWZVCMY-UHFFFAOYSA-N 231.255 1.239 30 40 BDEB Cc1nonc1/N=C/c1cc([N+](=O)[O-])ccc1O 38186230 ODQVKQOFLCDVIQ-VZUCSPMQSA-N 248.198 1.742 30 40 BDEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\NC(N)=O 36056581 IQBUONXEACXFBM-MSPACXIBSA-N 222.288 1.564 30 40 BDEB N#Cc1c(Cc2cccc(F)c2)noc1N 225849585 CNBVBWLMRLHVMU-UHFFFAOYSA-N 217.203 1.858 30 40 BDEB CNc1ccc(N2CCOCC2)c(C#N)c1 226280117 HKNXNRJOOUSOAP-UHFFFAOYSA-N 217.272 1.437 30 40 BDEB COc1cc(C#CC[C@@H](C)O)cc(OC)c1 95632004 VXHPLZYNCGDKQR-SNVBAGLBSA-N 220.268 1.826 30 40 BDEB Cc1cc(=O)oc(C)c1C(=O)OCCCC#N 95946887 UBBIOFGVFNBNKS-UHFFFAOYSA-N 235.239 1.717 30 40 BDEB Cc1nccn1CCCNc1nccnc1C#N 78333348 VDKIFXKLZQWKDC-UHFFFAOYSA-N 242.286 1.355 30 40 BDEB COc1ccc(/C=N\N=C(\N)SC)cc1 5907510 OQUDGLCSWWLRSD-GHXNOFRVSA-N 223.301 1.707 30 40 BDEB C=CCNC(=O)NC(=O)c1ccccc1 19958619 SRIBJXXCEUQPDR-UHFFFAOYSA-N 204.229 1.312 30 40 BDEB Cc1nn(Cc2ccccc2F)c(N)c1C#N 152175295 GGWATIHKZBQGBR-UHFFFAOYSA-N 230.246 1.833 30 40 BDEB CCOC(=O)C(=O)/C=C/c1ccsc1 32099169 VOWDAMHVMSSCOK-ONEGZZNKSA-N 210.254 1.894 30 40 BDEB COc1ccc(CNc2ncccc2C#N)cn1 32888321 PDCOAAXLGQSDDA-UHFFFAOYSA-N 240.266 1.969 30 40 BDEB C=CCN(CC(N)=O)Cc1ccc(OC)cc1 54271873 HNUPBMPTSZZCAM-UHFFFAOYSA-N 234.299 1.169 30 40 BDEB CCOC(=O)C[C@@H](C#N)c1ccncc1 57492233 PEILNCKUHDASEG-JTQLQIEISA-N 204.229 1.642 30 40 BDEB O=C(O)C#Cc1cccc(Br)c1 62714057 SATQURHUBJUFTF-UHFFFAOYSA-N 225.041 1.885 30 40 BDEB CCCN1CCc2c(sc(N)c2C#N)C1 2239790 CQDZOXMVRVXEOZ-UHFFFAOYSA-N 221.329 1.970 30 40 BDEB C#CCNC(=O)[C@H]1CCCc2ccccc21 12881447 VPOWGQJGRRNCMM-ZDUSSCGKSA-N 213.280 1.856 30 40 BDEB CCN(CC)c1ccc(/C(N)=N\O)cn1 19488525 IGOXBXQMTJUSGO-UHFFFAOYSA-N 208.265 1.022 30 40 BDEB C=CCC[C@@H](CC(N)=O)NC(=O)OC(C)(C)C 72481997 KXTFLVRAKOONSS-VIFPVBQESA-N 242.319 1.721 30 40 BDEB CCN1C(=O)CS/C1=N/c1ccccn1 36474564 PSQUAYTYLHLXDZ-ZRDIBKRKSA-N 221.285 1.664 30 40 BDEB C#CCNC1CCN(C(=O)OC(C)(C)C)CC1 36878836 MMQDTTIIJVUTCS-UHFFFAOYSA-N 238.331 1.609 30 40 BDEB NC(N)=NC(=O)Nc1ccc(Cl)c(Cl)c1 33489426 WUSXQUFACZTPPL-UHFFFAOYSA-N 247.085 1.799 30 40 BDEB CC(C)(C)OC(=O)N[C@@H]1C=CC(=O)CC1 39093547 QGAMBGGFAOFTCM-MRVPVSSYSA-N 211.261 1.799 30 40 BDEB CCCn1ncc(C#N)c1Br 218306695 LQAINGGRTRPKEI-UHFFFAOYSA-N 214.066 1.927 30 40 BDEB N#C[C@@H]1CC[C@H]1NC(=O)c1ccccc1 96347484 DKTSZQJYLGCNMM-WDEREUQCSA-N 200.241 1.719 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc(F)cc1 252514552 CVQBLZMYQAVSTF-GMTAPVOTSA-N 239.271 1.476 30 40 BDEB C#CCn1c(=N)sc2cc(F)ccc21 11919957 HWNSADKFFWYYGU-UHFFFAOYSA-N 206.245 1.955 30 40 BDEB COc1ccc(C(=O)/C=C/N)c(OC)c1 16034629 DSHBMRIQSPXMTE-AATRIKPKSA-N 207.229 1.359 30 40 BDEB C#CCn1cnc2c(oc3ccccc32)c1=O 12730417 MARBMZMDKQWYHB-UHFFFAOYSA-N 224.219 1.776 30 40 BDEB C[C@H]1CCCCN1C(=O)CSCC#N 40516095 KTJDJIDWUMRKFP-VIFPVBQESA-N 212.318 1.644 30 40 BDEB C[C@@H]1CN(C(=O)Nc2cccc(C#N)c2)CCO1 40526262 HMZGNGZTGMDIHA-SNVBAGLBSA-N 245.282 1.811 30 40 BDEB Cc1ccc(NC(=S)N(N)CCC#N)cc1 3249238 AVIQCFNWLGSRFG-UHFFFAOYSA-N 234.328 1.781 30 40 BDEB Cc1ccc(-c2nnc(SCC#N)n2N)cc1 2614803 GSZUARPAXRQFCD-UHFFFAOYSA-N 245.311 1.583 30 40 BDEB C[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H](C)O1 44292783 JKGSSKJYWIWSLJ-GHMZBOCLSA-N 236.315 1.706 30 40 BDEB CC(C)CSc1nc(N)cc(N)c1C#N 36395568 JBGVPMSNTIDFII-UHFFFAOYSA-N 222.317 1.866 30 40 BDEB C[C@@H](Oc1ccccc1C#N)C(=O)N(C)C 9366301 UGCTUYZORGGIFJ-SECBINFHSA-N 218.256 1.414 30 40 BDEB C#CCNc1ccc2c(c1)NC(=O)CC2 85278676 RGAZXFINKWGMPT-UHFFFAOYSA-N 200.241 1.616 30 40 BDEB CC(=O)C1=C(C)NC(=N)N[C@@H]1c1ccco1 408732821 ZQLXQQDSVJULIU-SNVBAGLBSA-N 219.244 1.311 30 40 BDEB CCOC(=O)CN(CCC#N)CC(C)(C)C 71916291 DVOKKWNKFLHZOE-UHFFFAOYSA-N 226.320 1.811 30 40 BDEB CCOc1ccc(/C=N\n2cnnc2)cc1 32219916 NOXFVNDTPNQUDJ-AUWJEWJLSA-N 216.244 1.559 30 40 BDEB C=CCN1C[C@H](CO)Oc2ccccc21 95413998 BKWBFBYVNATJSO-SNVBAGLBSA-N 205.257 1.432 30 40 BDEB CNC(=S)N/N=C/c1ccc([N+](=O)[O-])s1 5566396 QFRFYLOPDGWXPF-RUDMXATFSA-N 244.301 1.084 30 40 BDEB C#CCN1CCO[C@H](c2ccc(F)cc2)C1 51688881 MDXIULSSNRTXRT-ZDUSSCGKSA-N 219.259 1.832 30 40 BDEB CC(C)[C@@H](/N=C\c1ccccc1O)C(=O)O 100132740 RUNAUAUFPNXLFO-NUBYWOLOSA-N 221.256 1.920 30 40 BDEB in-vitro Cc1nnc(=O)[nH]c1N/N=C/c1cccc(F)c1 3946902 NMKILEKQKDXEOF-AWNIVKPZSA-N 247.233 1.058 30 40 BDEB C=C(C)CN1CCN(Cc2c(C)noc2C)CC1 69627286 ZLTATZUSFLBRAC-UHFFFAOYSA-N 249.358 1.985 30 40 BDEB CC[C@@]1(c2ccccc2)O[C@H]1C(=O)OC 39209956 IVSSJPVCAUQOBE-JQWIXIFHSA-N 206.241 1.864 30 40 BDEB C#CCOC(=O)c1cccc(C(=O)O)c1 4499379 GSLIHRZEUMADSJ-UHFFFAOYSA-N 204.181 1.175 30 40 BDEB COC(=O)/C(C)=N/Nc1ncnc2ccccc12 4536995 YIUPXIDQTOHENJ-OVCLIPMQSA-N 244.254 1.591 30 40 BDEB C#CC#CC[C@@H](O)[C@@H](O)CCCCCC=C 14722469 WOVGAQBKTGZPTO-KGLIPLIRSA-N 220.312 1.871 30 40 BDEB endogenous,in-man Cc1cc(F)ccc1CN1CCN(CC#N)CC1 92936332 IQMSTDGEIOZZMV-UHFFFAOYSA-N 247.317 1.775 30 40 BDEB N/C(CCO)=N/OCc1ccc(F)c(F)c1 95945049 IKOORHKGVYUPSM-UHFFFAOYSA-N 230.214 1.136 30 40 BDEB N#CCNC(=O)CCCc1ccc(F)c(F)c1 89768318 ZZTJRCMFNWVTDU-UHFFFAOYSA-N 238.237 1.927 30 40 BDEB CC(C)(C)C(=O)ONC(=N)c1ccccc1O 72233419 DKMXFKNIRAEAMP-UHFFFAOYSA-N 236.271 1.811 30 40 BDEB C#CCCCOC(=O)c1cccc(C(=O)NC)c1 76871433 BRNNIYKNGKEWNX-UHFFFAOYSA-N 245.278 1.616 30 40 BDEB C#CCNC(=O)N1C[C@@H](C)CCC[C@H]1C 80565708 IMCHVARHQMHUCA-WDEREUQCSA-N 208.305 1.840 30 40 BDEB CN(C)CC#CCNC(=O)NCc1ccccc1 75164347 MUPCFGCEWHJLNB-UHFFFAOYSA-N 245.326 1.051 30 40 BDEB COc1ccc(Cn2cnc(C#N)c2C#N)cn1 97379920 ACCWDOIKCBSDGY-UHFFFAOYSA-N 239.238 1.078 30 40 BDEB CN(C)c1ccc(/C(=N/O)C(=O)O)cc1 1667944 OAUSXRPIWRCJBI-LUAWRHEFSA-N 208.217 1.016 30 40 BDEB CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(O)C1=O 2332243196 BNOSEPPCXWCAQM-UWVGGRQHSA-N 242.319 1.163 30 40 BDEB CCCCCCCCN1CNC(=O)NC1 1688115 LSGYSYGGRZCKHK-UHFFFAOYSA-N 213.325 1.877 30 40 BDEB C[C@]12CC[C@@H](O1)[C@H]1C[N+](C)(CCC#N)C[C@@H]12 103972467 IZORIPWHIMIGJJ-OPJHEWCBSA-N 221.324 1.544 30 40 BDEB CCCOc1ccc(/C(N)=N/O)cc1OC 22141150 MMPAALQNGMCZBA-UHFFFAOYSA-N 224.260 1.579 30 40 BDEB CCn1c[n+](CC(=O)c2ccccc2)cn1 1808200 ZIDPKSKTDPJJAJ-UHFFFAOYSA-N 216.264 1.073 30 40 BDEB C[C@H]1CCCC[C@H]1OCC/N=C(\N)N(C)C 170904118 BTNKPRZCIBGUJB-WDEREUQCSA-N 227.352 1.458 30 40 BDEB C#CCNC(=O)Cc1coc(-c2ccccc2)n1 48388733 POHYPKLXEYJOBE-UHFFFAOYSA-N 240.262 1.634 30 40 BDEB CC(C)CN/C(N)=N/C[C@@H](C)Cn1cccn1 69841088 IJBDUBPMQPKXFG-LLVKDONJSA-N 237.351 1.080 30 40 BDEB C#CCNC(=O)CN1CCCc2cc(C)ccc21 7214899 MMXHQVJDXJEKSD-UHFFFAOYSA-N 242.322 1.497 30 40 BDEB Cn1ccnc1[C@](O)(CC#N)C(F)(F)F 7991077 GHIZZHAINOZJON-SSDOTTSWSA-N 219.166 1.084 30 40 BDEB in-vitro CC#CCn1cc(CNC(=O)OC(C)(C)C)cn1 97144604 JMJWOGRTHMYXHF-UHFFFAOYSA-N 249.314 1.931 30 40 BDEB CCC(CC)N(CC(=O)NCC#N)CC(C)C 72313267 UNJWOSRKKBXDOW-UHFFFAOYSA-N 239.363 1.773 30 40 BDEB C=C(C)CN1CCc2ncnc(N(C)C)c2C1 97202522 SAOMJFNDIJYUAX-UHFFFAOYSA-N 232.331 1.477 30 40 BDEB C=CCOC(=O)N1CCC2(CCNCC2)CC1 95937840 RRHNFXZRBFIDDI-UHFFFAOYSA-N 238.331 1.775 30 40 BDEB CCC(=O)N[C@H](C#N)c1ccccc1OC 49816541 SRDMYPFUBZEVBJ-SNVBAGLBSA-N 218.256 1.786 30 40 BDEB CC[C@H](/N=C(/O)c1cn[nH]c1)C1CCOCC1 331005572 SOVBAKWQMDDYBR-NSHDSACASA-N 237.303 1.920 30 40 BDEB O=C(O)c1nc(/N=C/c2ccccc2)n[nH]1 3109270 KEYAASKRYFYXCY-IZZDOVSWSA-N 216.200 1.254 30 40 BDEB N#Cc1c(O)nc(O)c2c1-c1ccccc1C2=O 17107027 RIUFKWBXCPTMLO-UHFFFAOYSA-N 238.202 1.576 30 40 BDEB C=C(CO)[C@H]1Cc2c(ccc3ccc(=O)oc23)O1 15082368 ARAUKEDJUANTKU-GFCCVEGCSA-N 244.246 1.645 30 40 BDEB Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)C 40496200 GFANVALLPAZHTK-UHFFFAOYSA-N 248.330 1.434 30 40 BDEB CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1O 139163 NMHWEONHUNPJPC-GFCCVEGCSA-N 246.266 1.609 30 40 BDEB CC1(C)[C@@H]2C[C@@H]1C(/C=N\OCC(=O)O)=CC2=O 102939022 SBBOGLWDNWHTEZ-DASQUEETSA-N 237.255 1.245 30 40 BDEB C=CCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC 54399453 NTJRSUCGNYCBNO-WPRPVWTQSA-N 213.277 1.568 30 40 BDEB N#Cc1ccc(NN=C2C(=O)CCCC2=O)cc1 108384342 UTUHVSAGDMKWDZ-UHFFFAOYSA-N 241.250 1.648 30 40 BDEB CCCCn1c(S[C@@H](C)C#N)n[nH]c1=O 36665921 ODSLIYPCBVGPRV-ZETCQYMHSA-N 226.305 1.376 30 40 BDEB O=C(/C=[N+](\[O-])[C@@H]1CCC/C1=N\O)c1ccccc1 13098297 FJVSTQFBKBCZRQ-OFZHJYOZSA-N 246.266 1.833 30 40 BDEB O=C1Nc2ccccc2/C1=N\NC1=NCCC1 5257615 YSQXKFWEGDIZBG-UHFFFAOYSA-N 228.255 1.125 30 40 BDEB CCOc1ccc(/C=N/NC(=S)NC)cc1 5236978 VBMBCNDDWUZBHF-MDWZMJQESA-N 237.328 1.513 30 40 BDEB COC1=C(O)C(=O)c2ccccc2C1=O 19702864 JNBVXNSWFXSRGS-UHFFFAOYSA-N 204.181 1.482 30 40 BDEB biogenic CS/C(=N/C1CC1)N1CCOCC1 97094337 ZBTZSFRSDLTBCD-MDZDMXLPSA-N 200.307 1.200 30 40 BDEB CC(C)C/C(N)=N/OC[C@H](O)COC(C)C 89508335 FHQJAVUXBYPNCL-SNVBAGLBSA-N 232.324 1.107 30 40 BDEB CC(C)(C)OC(=O)N[C@@H](C=O)C1(C)CC1 1535974471 VWBYNAWIRZKTBZ-QMMMGPOBSA-N 213.277 1.879 30 40 BDEB C=CCNc1nc(CC)nc2c(C)nn(C)c12 32650898 FCOCAVBWCDXCTG-UHFFFAOYSA-N 231.303 1.832 30 40 BDEB CC(=O)OCC(=O)c1ccc(C#N)cc1 232664712 NEISNCQTWWMCRU-UHFFFAOYSA-N 203.197 1.304 30 40 BDEB N#Cc1sc(=S)n(C[C@H]2CCCO2)c1N 13547310 ILRJSOXEGLPPBI-ZCFIWIBFSA-N 241.341 1.912 30 40 BDEB N/N=C1/c2cc(N)ccc2-c2c(N)cccc21 16921819 ZPOIFFPDCKXMPW-GHRIWEEISA-N 224.267 1.543 30 40 BDEB CC(C)OCCCC/N=C(\N)N1CCCCC1 97238608 HOBAQTJQUMRJLR-UHFFFAOYSA-N 241.379 1.992 30 40 BDEB N#Cc1ccc(NC(=O)C(=O)O)cc1Cl 20204755 KRCZWNYFBSUMLZ-UHFFFAOYSA-N 224.603 1.235 30 40 BDEB in-vitro C=C(C)CN(CC)C(=O)[C@@H]1CC(=O)N(CC)C1 46195449 JEQFSHDMEHVSFU-LLVKDONJSA-N 238.331 1.279 30 40 BDEB Cc1ccc(OC[C@H]2CO[S@](=O)O2)cc1 4954175 SGQZGWZFULSXTC-ZUZCIYMTSA-N 228.269 1.368 30 40 BDEB CCCn1nnc(/N=C/c2cccs2)n1 100384593 YZGNCCUAMCKPLF-JXMROGBWSA-N 221.289 1.895 30 40 BDEB COCCNC(=S)N/N=C1/C[C@@H]2CC=C[C@H]12 34736832 LBCSEZSRIIMBIN-GSHHHWRASA-N 239.344 1.049 30 40 BDEB CC(C)(C)OS(=O)(=O)c1ccc(N)cc1 20155402 WNJGVHONQVOGQM-UHFFFAOYSA-N 229.301 1.773 30 40 BDEB C=C(C)CN(CC)C(=O)[C@@H](C)n1cccn1 58406276 BAQDHWWQDSEXLO-LLVKDONJSA-N 221.304 1.869 30 40 BDEB CN(CC#N)C(=O)[C@H]1C[C@@H]1c1cccc(F)c1 69521309 WZPICMWHSMGEDD-NEPJUHHUSA-N 232.258 1.911 30 40 BDEB C=CCNC(=O)c1ccc(C)c(OC)c1 12982173 SJQODLKEOATARQ-UHFFFAOYSA-N 205.257 1.919 30 40 BDEB N#Cc1ccccc1Cn1cnc([N+](=O)[O-])c1 5635303 LXTDHNQZSCZYFJ-UHFFFAOYSA-N 228.211 1.711 30 40 BDEB C=CCNC(=O)c1ccc(C)c([N+](=O)[O-])c1 5747208 KASVLHCRAUPAAG-UHFFFAOYSA-N 220.228 1.819 30 40 BDEB COc1ccccc1CC/N=C(/N)NC(C)(C)C 71847209 MGGHGTMOPSVCAO-UHFFFAOYSA-N 249.358 1.941 30 40 BDEB N#Cc1ccccc1CN(CCN)C1CC1 79420177 LONKBNMDLKLMSY-UHFFFAOYSA-N 215.300 1.481 30 40 BDEB CN(C)CC#CCNC(=O)NC1CCCCC1 75164342 KNGCULOQVPAWMS-UHFFFAOYSA-N 237.347 1.183 30 40 BDEB C=CCN1CCC2(C1)CN(c1ccc(C)nn1)C2 96070817 SYCGIVIAZJUHIC-UHFFFAOYSA-N 244.342 1.483 30 40 BDEB CCOC(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 146141748 FTCLBQYRDUKDEE-BQYQJAHWSA-N 249.222 1.897 30 40 BDEB COC(=O)/C(C#N)=N/Nc1ccc(Cl)cc1 54662 PAKZUHNGLQZXKB-NTEUORMPSA-N 237.646 1.804 30 40 BDEB CO[C@H](C(=O)NCC#N)c1ccccc1 50437592 STYHRJRGCVTRMC-JTQLQIEISA-N 204.229 1.014 30 40 BDEB CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12 100941486 INYGWUFTISSLHX-VLOJUGOKSA-N 208.257 1.361 30 40 BDEB CC(=O)Nc1c(C#N)cnn1Cc1ccccc1 378840 HABPXKZREIBATQ-UHFFFAOYSA-N 240.266 1.761 30 40 BDEB C[C@H]1CN1P(=O)(OCCC#N)N1C[C@@H]1C 4726163 ZVEJWJJNVYVXEN-VPTQNTQFSA-N 229.220 1.433 30 40 BDEB CSC(=S)N/N=C(\C)c1nccnc1C 6483754 LPHKFTPSNAQCPC-KPKJPENVSA-N 240.357 1.747 30 40 BDEB C=CCOC(=O)C1(C)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]21 100740671 NCFQFXLHJKOXEF-OGSZZHRCSA-N 206.241 1.305 30 40 BDEB CC(CO)(CO)/N=C\c1cc(Cl)ccc1O 104091390 MITJARPSJXTAJC-ACAGNQJTSA-N 243.690 1.208 30 40 BDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@](C)(O)C=CC2(C)C 101130732 LDQHXLKFDJPKID-ISTVAULSSA-N 249.310 1.121 30 40 BDEB c1ccc([C@@H]2OC[C@H]3OC[C@H]4O[C@@H]4[C@@H]3O2)cc1 105430977 BYKNJRIVJRIKQC-NJMOYASZSA-N 234.251 1.267 30 40 BDEB N#CCC(=O)Nc1ccc(C(=O)O)cc1 3884640 FKEVVYBTPHMLAT-UHFFFAOYSA-N 204.185 1.237 30 40 BDEB in-vitro O=C[C@H](/C=N/c1ccccc1Cl)[N+](=O)[O-] 4189701 ADMAMZQKBQZCQX-AUEGDVLESA-N 226.619 1.887 30 40 BDEB N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)[nH]1 67300020 XJHLECGBXUQVCI-NTUHNPAUSA-N 230.227 1.883 30 40 BDEB CN/C(=N\Cc1ccccc1)NC[C@@H]1CCCO1 75583164 UERQQGAKOJOLFF-ZDUSSCGKSA-N 247.342 1.531 30 40 BDEB C=C[C@@H](C)[C@H](NC(=O)c1ccncc1)C(=O)OC 95459593 PDBVWAHNYKZXCI-KOLCDFICSA-N 248.282 1.175 30 40 BDEB N#CCCCCSc1n[nH]c(=O)n1C1CC1 9909339 ZDLQFOHGKUKJIV-UHFFFAOYSA-N 238.316 1.692 30 40 BDEB N#Cc1nc(-c2ccccc2)oc1NCC(=O)O 28405937 WGXGUKXGMQMZRI-UHFFFAOYSA-N 243.222 1.710 30 40 BDEB CC(C)N(CCN=C(N(C)C)N(C)C)C1CC1 195529985 ROHVSSZWVPCMJS-UHFFFAOYSA-N 240.395 1.338 30 40 BDEB C=CCNC(=O)CN1CCS[C@@H](CC)C1 96441721 DQQVFTRAMNGHJM-JTQLQIEISA-N 228.361 1.116 30 40 BDEB COC(=O)CCC(=O)c1cccc(F)c1C#N 575361681 FKHDPSUVAJGWKP-UHFFFAOYSA-N 235.214 1.833 30 40 BDEB C[C@@H](Oc1ccccc1)C(=O)NCC#N 5674125 KUIBKMLPXVIJKW-SECBINFHSA-N 204.229 1.094 30 40 BDEB OC(/C=C/c1ccccc1)=N\c1nn[nH]n1 6227369 PFFWPWWNBVHUFJ-VOTSOKGWSA-N 215.216 1.501 30 40 BDEB C=CCOC[C@@H](CO)OCc1ccccc1 2560818 WKQVSYDAAVQSQC-CYBMUJFWSA-N 222.284 1.767 30 40 BDEB C=CCn1nnnc1NCc1cccc(OC)c1 7601911 VEFMLCAKWQPCFT-UHFFFAOYSA-N 245.286 1.480 30 40 BDEB NC(=S)N/N=C\c1cc(Cl)ccc1O 56696193 RZCVFQXLRNTPQD-WCIBSUBMSA-N 229.692 1.213 30 40 BDEB CCc1ccc(C(=O)/C=C\NCC(=O)OC)cc1 100967759 UQXGGZWJEKKMQU-HJWRWDBZSA-N 247.294 1.708 30 40 BDEB Cc1cc2ncc(C#N)c(C(F)(F)F)n2n1 1398923 LACTXPKSDUCEAD-UHFFFAOYSA-N 226.161 1.928 30 40 BDEB Cc1ccc(-n2ncc(C#N)c2N/C=N/O)cc1 12955217 VOOUACTUBVAYKU-UHFFFAOYSA-N 241.254 1.882 30 40 BDEB Cc1cc(=O)oc2c3c(ccc12)OC/C3=N/N 13114126 WORKLOZLKFFYHB-ZSOIEALJSA-N 230.223 1.157 30 40 BDEB C[C@]1(/N=C/c2ccccc2)CCS(=O)(=O)C1 5677032 HERAGWBHSWNJPZ-OQZOHAQUSA-N 237.324 1.683 30 40 BDEB O=C[C@H]1COCCN1Cc1ccccc1 26894988 IQAQDCSPZPRHMO-LBPRGKRZSA-N 205.257 1.086 30 40 BDEB O=C1CCCC(=O)C1=C1N[C@@H]2CCCC[C@H]2N1 8991779 UXEVLEVVUWGYOK-RKDXNWHRSA-N 234.299 1.024 30 40 BDEB Cc1ccc(/C(O)=N/S(C)(=O)=O)cc1Cl 78410935 OMGUUVDJKFGFON-UHFFFAOYSA-N 247.703 1.913 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1ccccc1 218010100 XMJHQJYINOXKAY-OUAUKWLOSA-N 221.281 1.337 30 40 BDEB c1cc2c(cc1COC[C@@H]1CO1)CCO2 95096173 XBGGTGDUFXXHSO-LLVKDONJSA-N 206.241 1.537 30 40 BDEB O=c1nc(N/N=C/c2ccc(Cl)cc2)cn[nH]1 4158588 RBWIBYDPFRNZRO-LFYBBSHMSA-N 249.661 1.264 30 40 BDEB CCc1c(C)nc2c(C#N)c(C)nn2c1O 18188707 KMUIIAQSGDHUBP-UHFFFAOYSA-N 216.244 1.486 30 40 BDEB CCOC(=O)C[n+]1c(C)cc(SC)cc1C 1685229 FYNAHYQCDSHHIW-UHFFFAOYSA-N 240.348 1.876 30 40 BDEB CN(C)c1ccc(/C=[N+](\[O-])C(C)(C)CO)cc1 1871510 MVBMARYTMLWWMD-DHDCSXOGSA-N 236.315 1.453 30 40 BDEB C=CC/N=C(\N)NCc1ccc(Cl)cc1 65503455 MPEJRAQGJKYCJG-UHFFFAOYSA-N 223.707 1.930 30 40 BDEB CC1=C[C@H](C)[C@H](/C=N/NC(=N)N)[C@@H](C)C1 4812728 ZAIQQVUSAHLLDH-SQLAILRLSA-N 208.309 1.694 30 40 BDEB C=CCC[C@@H](CC)N[C@H]1CCC(=O)N(C)C1 95968258 SBZDRJGAANYBLP-NEPJUHHUSA-N 224.348 1.942 30 40 BDEB Cc1sc2ccsc2[n+]1CC(=O)O 38490565 RFSPUUJIHXRFLS-UHFFFAOYSA-O 214.291 1.643 30 40 BDEB CNC(=NCc1cc2ccccc2o1)NC 75126492 NFMJHLIBUCFISJ-UHFFFAOYSA-N 217.272 1.728 30 40 BDEB CC1(C)[C@@H]2C[C@H]1C(/C=N\OCC(=O)O)=CC2=O 38311376 SBBOGLWDNWHTEZ-JLOAZINRSA-N 237.255 1.245 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1cccc(F)c1 226102133 HSQGFYAZRNOIEC-SECBINFHSA-N 221.187 1.321 30 40 BDEB C=CCN1Cc2cccc(C(=O)O)c2C1=O 225769363 GDKKVKKJFSEKSZ-UHFFFAOYSA-N 217.224 1.527 30 40 BDEB CC[C@H](C)[C@@H](N)B1OC(C)(C)C(C)(C)O1 195752050 VDECHCPFYLBXRO-DTWKUNHWSA-N 213.130 1.991 30 40 BDEB N#Cc1cc(N2CCOCC2=O)ccc1Cl 228951272 HNQSKGFYCPZISH-UHFFFAOYSA-N 236.658 1.575 30 40 BDEB CS(=O)(=O)OCC1CCCCCC1 95347945 SBBZAZOOOJEDAR-UHFFFAOYSA-N 206.307 1.933 30 40 BDEB in-vitro C=CCN(CCOC)C(=O)c1ccoc1 195579371 FRURQHYGVKJGJK-UHFFFAOYSA-N 209.245 1.554 30 40 BDEB CC#CCN1CCC(OC[C@@H]2CCCO2)CC1 89914011 NNZMMNFDNJCRAN-AWEZNQCLSA-N 237.343 1.670 30 40 BDEB CCOc1cccc(/C=N\n2cnnc2)c1O 135886 MUGJVJHGLSJUTK-NSIKDUERSA-N 232.243 1.265 30 40 BDEB CCOC(=O)/C(=C/c1ccco1)C(C)=O 245837 ZUESCZJMGZUYEH-JXMROGBWSA-N 208.213 1.815 30 40 BDEB Cc1cccc(CN=C(N(C)C)N(C)C)n1 225546744 MDWPYRHEXSAPKR-UHFFFAOYSA-N 220.320 1.369 30 40 BDEB N#Cc1c(N)nc(S)c(C#N)c1-c1ccco1 18211796 CSJNWCATNZJTKP-UHFFFAOYSA-N 242.263 1.956 30 40 BDEB Cc1ccc([C@H](C#N)N2CCOCC2)cc1 19934164 IWXFEKAXNRNYTE-ZDUSSCGKSA-N 216.284 1.892 30 40 BDEB CCc1nnc(/N=C(\O)CN2CCCC2)s1 20213817 CIAJVBLKLZMLKX-UHFFFAOYSA-N 240.332 1.784 30 40 BDEB C=CCCn1nnc(-c2ccccc2)n1 1570765 KHGJIVKWWMWHCE-UHFFFAOYSA-N 200.245 1.916 30 40 BDEB C=CCNC(=S)NCn1nnc2ccccc21 3159055 WKIGKPKHPWIZOA-UHFFFAOYSA-N 247.327 1.039 30 40 BDEB C=CCN1C(=O)C=C(C)N[C@H]1SCC 27532689 ALLGTUGHXNSMQE-SNVBAGLBSA-N 212.318 1.545 30 40 BDEB N#Cc1ccc([C@H](O)CN2CCCOCC2)cc1 61918463 HBLQILBOSWAXAV-CQSZACIVSA-N 246.310 1.314 30 40 BDEB C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@@H]1CCCO1 27914877 OQDKEZDHWOYJCH-MFKMUULPSA-N 244.294 1.856 30 40 BDEB C/C(=N\NC(=N)N)c1ccc(Cl)cc1 4758764 NBHBAGUAKHKQAS-AWNIVKPZSA-N 210.668 1.547 30 40 BDEB C=CCOc1ccccc1P(=O)(O)O 9183698 NZIDPRXYQCDDEL-UHFFFAOYSA-N 214.157 1.054 30 40 BDEB N#Cc1ccc(N2CCC[C@H](N)C2=O)cc1 70061719 GEUQEZOZOARJDO-NSHDSACASA-N 215.256 1.012 30 40 BDEB in-vitro C[C@@H]1CCO[C@H]1C(=O)N(C)c1ncccc1C#N 97085612 PFJVADXXUXUKEM-MWLCHTKSSA-N 245.282 1.341 30 40 BDEB C#CCN[C@H](C)[C@@H]1COc2ccccc21 97374698 PWRWECHTDAPHKX-PWSUYJOCSA-N 201.269 1.774 30 40 BDEB C=CCn1ncc(CN2CCC[C@@H](CO)C2)c1C 72397845 SAOOJVZRXJBWSR-CYBMUJFWSA-N 249.358 1.582 30 40 BDEB C=CCn1c(CNC)nc2ccccc21 38478285 PSUFELDXEBFJMW-UHFFFAOYSA-N 201.273 1.942 30 40 BDEB CCOC1=C(Br)C(=O)CC1 34415342 QEROMHXUKREOCB-UHFFFAOYSA-N 205.051 1.992 30 40 BDEB O=C1C=CC(=O)[C@@H]2Cc3ccccc3C[C@H]12 100356722 ZJOGOFARYCJMMA-TXEJJXNPSA-N 212.248 1.726 30 40 BDEB COc1ccc(C[C@H](C#N)C(=O)O)cc1 16697656 QILGOCXNADJVBY-SECBINFHSA-N 205.213 1.462 30 40 BDEB N#Cc1ccc([C@H](NC2CCCC2)C(N)=O)cc1 37968876 KOWPBURELDWDMJ-ZDUSSCGKSA-N 243.310 1.617 30 40 BDEB N#Cc1cccc(OCCSc2ncn[nH]2)c1 37139295 ALVPSODDOIGUCL-UHFFFAOYSA-N 246.295 1.847 30 40 BDEB CCOC(=O)CC/[N+]([O-])=C\c1ccccc1 104196139 YVMIJWQGWCNHKP-JLHYYAGUSA-N 221.256 1.569 30 40 BDEB C=C1CC(=O)N(c2cccc(C)c2)C1=O 1756534 JECILGQKPWXJCI-UHFFFAOYSA-N 201.225 1.815 30 40 BDEB COc1nc(OCC#N)nc(C)c1Cl 2314303 UCZDBXORKMERJZ-UHFFFAOYSA-N 213.624 1.349 30 40 BDEB O/N=C/c1cc(C(F)(F)F)nc(O)n1 307187085 NZNGWJREUKHQCR-WTDSWWLTSA-N 207.111 1.009 30 40 BDEB Cc1nnc(O)nc1N/N=C/c1cccs1 13524248 PPOKXSAWBMOOJF-BJMVGYQFSA-N 235.272 1.393 30 40 BDEB C[C@@H](C#N)OC(=O)/C=C/c1ccc2c(c1)OCO2 5706108 XELXAHWPWSCYGD-SGRBOOSSSA-N 245.234 1.884 30 40 BDEB C=CCN(CC=C)C(=O)[C@H]1CCCCN1 19519831 NDQWDIPHNZGDGC-LLVKDONJSA-N 208.305 1.329 30 40 BDEB C=CCc1cc(CNC)cc(OC)c1O 19776936 KOELWINXOOGKRK-UHFFFAOYSA-N 207.273 1.849 30 40 BDEB CCCCOc1ccc(/C=N/N=C(N)N)cc1 33961295 GTSCWDQIZUNUMA-OQLLNIDSSA-N 234.303 1.473 30 40 BDEB C#CCNC(=O)NCCSc1ccccc1 32862873 PJZOMVLKOWVLDT-UHFFFAOYSA-N 234.324 1.711 30 40 BDEB CCc1nnc(/N=C(\O)CN2CCCCC2)o1 36646480 QJRVTWMLPHWYPV-UHFFFAOYSA-N 238.291 1.706 30 40 BDEB COC(=O)[C@H]1O[C@@]12CCCc1ccccc12 84324080 OHHXEDCZXUCWAH-DGCLKSJQSA-N 218.252 1.790 30 40 BDEB C/N=C(/NCc1cccc(F)c1)N1CCCC1 84136322 QKGNCJKYSURPBS-UHFFFAOYSA-N 235.306 1.997 30 40 BDEB N#CCOC(=O)c1snnc1-c1ccccc1 223834943 HOVXFGNAMCSXFE-UHFFFAOYSA-N 245.263 1.885 30 40 BDEB CC(C)(C)OC(=O)NC1(C#N)CCNCC1 85210726 LIVIABCTKQGIPN-UHFFFAOYSA-N 225.292 1.157 30 40 BDEB CCn1nccc1N/C(O)=N/CC(F)(F)F 330581153 QPLPXGSOBGTIHR-UHFFFAOYSA-N 236.197 1.791 30 40 BDEB CC(=O)C1=C[C@H]2C(=O)c3ccccc3C(=O)[C@H]2O1 299754551 OCNSCSUKMXORLW-HZMBPMFUSA-N 242.230 1.554 30 40 BDEB C[C@H](CC#N)NC(=O)c1cc(F)ccc1O 95409021 MZXGLPLYXYCVTK-SSDOTTSWSA-N 222.219 1.563 30 40 BDEB Cc1cc(C)[n+]2nc3n(c2c1C#N)CCCCC3 5792757 RUEBKJAHKUNKOZ-UHFFFAOYSA-N 241.318 1.837 30 40 BDEB C/C=C/[C@@H](O)C1=CC(=O)c2ccccc2C1=O 1689353 ZPAOUSLIGLNAHF-ROLFPQFPSA-N 228.247 1.929 30 40 BDEB CS(=O)(=O)c1nc2ccccc2n1CCC#N 40487784 AITHUPFCTKTCST-UHFFFAOYSA-N 249.295 1.353 30 40 BDEB Cc1c(C(=O)/C=C/N(C)C)cnc2ccnn12 31775992 WURBBGGNHQXRCF-FNORWQNLSA-N 230.271 1.296 30 40 BDEB N#Cc1ccc(SC2=NCCN2)c([N+](=O)[O-])c1 6862859 YCQIFBRLHSAFMT-UHFFFAOYSA-N 248.267 1.518 30 40 BDEB C#CCNC(=O)c1cccc(N(C)C)c1 22761543 IFJAZGZQYMZJFG-UHFFFAOYSA-N 202.257 1.116 30 40 BDEB CC1=NN(c2ccccc2)C(=O)[C@]1(C)[N+](=O)[O-] 4649513 WKSNBCFFRYHGOE-LLVKDONJSA-N 233.227 1.445 30 40 BDEB COc1ccc([C@@H](CO)N(C)CC#N)cc1 71904372 KNZBNBFBIDGEFE-GFCCVEGCSA-N 220.272 1.184 30 40 BDEB C=CCC[C@@H](CC)NC[C@H]1CCS(=O)(=O)C1 95419626 HWPXIUFCMROVTQ-VXGBXAGGSA-N 245.388 1.756 30 40 BDEB O[C@H]1CCCc2c(OC[C@@H]3CO3)cccc21 1536220460 PBOWAYRPEGXNGH-CABZTGNLSA-N 220.268 1.834 30 40 BDEB CO[C@H]1C(=O)N(c2ccc(Cl)cc2)[C@H]1C=O 139430334 RAZFYGCFPCQZSU-VHSXEESVSA-N 239.658 1.269 30 40 BDEB CN1CCC[C@H]1COc1ncccc1C#N 259507049 REGQKGINZNOBMU-NSHDSACASA-N 217.272 1.426 30 40 BDEB N#C[C@H]1COCCN1C(=O)CC1=CCCCC1 98016472 QQWCRFWKSSONPB-LBPRGKRZSA-N 234.299 1.628 30 40 BDEB CC1CCN(CCN=C(N(C)C)N(C)C)CC1 104168074 PSXRGFAHZFQSEA-UHFFFAOYSA-N 240.395 1.198 30 40 BDEB CCn1nnnc1/N=C(\O)c1cccc(C)c1 514945 DXADULRORVITSK-UHFFFAOYSA-N 231.259 1.638 30 40 BDEB COc1ccc(/C=N/C(C)(C)CO)cc1 18023274 ZHGSUEMYUXPKBW-MDWZMJQESA-N 207.273 1.885 30 40 BDEB C=CCN1C(=O)[C@H]([C@H](C)CC)NC1=S 308413 CSEJZCOHPYDFLM-SFYZADRCSA-N 212.318 1.304 30 40 BDEB C=CCN(CC=C)C(=O)Nc1cnsn1 6613905 FYDYAVMHQFUUTL-UHFFFAOYSA-N 224.289 1.744 30 40 BDEB N#CCC[C@@H](C#N)Cn1cc([N+](=O)[O-])ccc1=O 9254139 BJRPWOBGUWFQCB-VIFPVBQESA-N 246.226 1.200 30 40 BDEB C=C[C@H](NC(=O)OC(C)(C)C)C(=O)OC 22004071 OCLGYEARXGFDHM-ZETCQYMHSA-N 215.249 1.239 30 40 BDEB CO[C@@H]1CCC[C@H]1NC(=O)C(C)(C)C#N 50374280 GZSCYORITYLSBZ-RKDXNWHRSA-N 210.277 1.220 30 40 BDEB COc1cccc(OC)c1OC[C@@H]1CO1 2046413 GTPYUQMUVPCWKN-QMMMGPOBSA-N 210.229 1.481 30 40 BDEB C=CCNC(=O)NCc1cccc(O)c1 69530048 ONUFAKNGRVYXCP-UHFFFAOYSA-N 206.245 1.377 30 40 BDEB CCN/C(N)=N/Cc1ccc(CN(C)C)cc1 75583733 AOJVFKAOKUYMPM-UHFFFAOYSA-N 234.347 1.172 30 40 BDEB C#CCC(C)(C)COC(=O)c1cnn(C)c1 97050268 QIJPPLYXYMIDHI-UHFFFAOYSA-N 220.272 1.626 30 40 BDEB COCC(=O)Nc1cc(C#N)cn1C(C)(C)C 77379578 GYHNMDPRDZZEFK-UHFFFAOYSA-N 235.287 1.700 30 40 BDEB C/C=C\C=N\Nc1ccc([N+](=O)[O-])cn1 17302222 DISZNMXDCFJPQT-PSRYSYJVSA-N 206.205 1.964 30 40 BDEB C/C(Cc1ccccc1)=N/N=C1NC(=O)CS1 408975964 OAXXBDQIXJJESF-ZROIWOOFSA-N 247.323 1.824 30 40 BDEB O=C(O)C#Cc1cnn(C2CCCC2)c1 72339651 DFACSLIBTCKWEK-UHFFFAOYSA-N 204.229 1.434 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1ccccc1OC 226102163 QOMVVHQEWCXPGZ-SECBINFHSA-N 233.223 1.191 30 40 BDEB N#Cc1nccn1CCO[C@@H]1CCCCO1 193434237 RKGAAMYZDRXKRM-LLVKDONJSA-N 221.260 1.298 30 40 BDEB O/N=C/[C@H](c1ccccc1)N1CCOCC1 19204461 XCQPVJUSABDHJC-GMCKNXKJSA-N 220.272 1.520 30 40 BDEB N#Cc1ccc(N(C[C@H]2CCOC2)C2CC2)nc1 167549042 TWHPZGBVSDSRSR-GFCCVEGCSA-N 243.310 1.959 30 40 BDEB COc1ccc(/C=C/C=N/NC(N)=S)cc1 2581803 ORFNREOSBWPYJL-KFKHOQBUSA-N 235.312 1.527 30 40 BDEB CCn1c(Cl)c(C=O)c(C)c(C#N)c1=O 2650165 AQLZCIJJDVASCF-UHFFFAOYSA-N 224.647 1.514 30 40 BDEB CC(=O)c1nc(C#N)c(N)cc1N1CCCC1 381792 BGDSXCQYEDLLIL-UHFFFAOYSA-N 230.271 1.338 30 40 BDEB C=CCNC(=O)[C@H](C)NCc1ccco1 4969177 OXHMDODNMPMECD-VIFPVBQESA-N 208.261 1.060 30 40 BDEB Cc1nc(C(=O)N2CCCC2)ccc1C#N 32815610 UMZVFWZAYSOPDL-UHFFFAOYSA-N 215.256 1.498 30 40 BDEB CCOC(=O)CN1C[C@@H](C)/C(=N/O)C[C@H]1C 105424899 RBDFMWNZVNGHMH-JARRNNGKSA-N 228.292 1.110 30 40 BDEB C=C(Cl)CN1CCC[C@@H](NC(=O)OCC)C1 47796050 IWLLGBHRNSOEID-SNVBAGLBSA-N 246.738 1.949 30 40 BDEB C#CCNS(=O)(=O)c1c(C)cc(C)cc1C 2381081 YRVLJWMXLGKKGJ-UHFFFAOYSA-N 237.324 1.523 30 40 BDEB Cc1ccc(CC/C=N/NC(N)=S)o1 4194400 CWEGVQCSGCOJRX-IZZDOVSWSA-N 211.290 1.340 30 40 BDEB C=CCn1c(C)nnc1SCC(C)(C)O 65550645 BBBNIMSUJWYUKB-UHFFFAOYSA-N 227.333 1.636 30 40 BDEB N#C[C@H](c1cccs1)N1CCOCC1 19901914 VCKYGIVKIJXEGX-SECBINFHSA-N 208.286 1.645 30 40 BDEB N#CCCN1C[C@@H](O)C[C@@H]1C1CCCCC1 71907946 FEOBXTZNJHPOSB-QWHCGFSZSA-N 222.332 1.916 30 40 BDEB N#Cc1ccccc1CN1CCC(CO)CC1 36720956 OFLDCRKQUJKJHM-UHFFFAOYSA-N 230.311 1.763 30 40 BDEB CC(=O)NCC#CCOCc1ccccc1 215762909 BWUKSYDQWPMVEL-UHFFFAOYSA-N 217.268 1.343 30 40 BDEB C=CCNC(=O)CN1CCS[C@H](CC)C1 96441720 DQQVFTRAMNGHJM-SNVBAGLBSA-N 228.361 1.116 30 40 BDEB CNc1nn(-c2ccc(OC)cc2)nc1C#N 256048709 VOGODDOALUYHQX-UHFFFAOYSA-N 229.243 1.189 30 40 BDEB C=CCCC(=O)NC[C@@]1(OC)CCSC1 96119936 SVNGGJCCGAIZTI-NSHDSACASA-N 229.345 1.591 30 40 BDEB CCOC(=O)c1cc(C#N)c(N)cc1O 33606295 JBTCEUXHFCUMJC-UHFFFAOYSA-N 206.201 1.023 30 40 BDEB in-vitro C=CCN(Cc1cccs1)C(=O)COC 52843095 BEOTYNDBVFSORH-UHFFFAOYSA-N 225.313 1.909 30 40 BDEB CC[C@H](NC(=O)C1(C#N)CCCC1)C(=O)OC 84371934 ZEOHQIKHEUQRIG-VIFPVBQESA-N 238.287 1.138 30 40 BDEB CC1(C)OB(c2cnn(CF)c2)OC1(C)C 306899621 KIPAKHURBLDQCM-UHFFFAOYSA-N 226.060 1.109 30 40 BDEB C=CCOC[C@@H](O)CN(C)Cc1ccccc1 1252451367 PZRTYZZNTHHHCI-AWEZNQCLSA-N 235.327 1.682 30 40 BDEB N#Cc1ccsc1N1C(=O)C=CC1=O 5031841 MTBAEAJFPRVYPX-UHFFFAOYSA-N 204.210 1.049 30 40 BDEB CC(C)=CC(=O)[C@@H](C#N)C(=O)Nc1ccccn1 104055904 FXGBMDNEPGGQLI-SNVBAGLBSA-N 243.266 1.695 30 40 BDEB CC(=O)NCCNc1ccc(C#N)cc1[N+](=O)[O-] 9218439 YRBVFVGPPQMSQQ-UHFFFAOYSA-N 248.242 1.014 30 40 BDEB CCN1CCN(c2ncc(C#N)cc2C)CC1 72222579 XMTUSDXRTLGXCK-UHFFFAOYSA-N 230.315 1.404 30 40 BDEB N#CCc1nc(=O)c2ccccc2s1 96298877 BNUMZRXTZIOTQP-UHFFFAOYSA-N 202.238 1.723 30 40 BDEB N#Cc1ccc(N2CC[C@@]3(CCOC3)C2)cn1 97227593 QIKWCCDFDCVCBK-CYBMUJFWSA-N 229.283 1.570 30 40 BDEB COc1ccc(OC)c(/C=N/c2nnc[nH]2)c1 313553 ICAGPLQUUSSOOZ-WUXMJOGZSA-N 232.243 1.573 30 40 BDEB N#Cc1cccc(NCC(=O)N2CCCCC2)c1 12536417 KHOINOCJPXGLFW-UHFFFAOYSA-N 243.310 1.983 30 40 BDEB CN1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 12977303 ZISSNWSKMDGFJV-UHFFFAOYSA-N 244.298 1.338 30 40 BDEB CC/C(Cc1ccc(O)cc1)=N/NC(N)=S 17328626 GEVQFYVBTOAGGD-LCYFTJDESA-N 237.328 1.534 30 40 BDEB CCOC(=O)/C(C#N)=N/Nc1ccc(O)cc1 5457121 JZMBQDBBRVNTIK-GXDHUFHOSA-N 233.227 1.247 30 40 BDEB C/C(=N\NC(N)=S)c1cc(C)ccc1O 5541857 KRQOJRNCGNSVTB-KPKJPENVSA-N 223.301 1.258 30 40 BDEB CC(C)(C)C(=O)NCCNc1ccc(C#N)cn1 32828178 OCTCYUHRWBAGMO-UHFFFAOYSA-N 246.314 1.527 30 40 BDEB C=CCOC[C@@H](O)CN(CCC)CCC 1604121 KHRDQXBVYLANBF-LBPRGKRZSA-N 215.337 1.672 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C/c2ccc(C)s2)n1 20823161 OKGHVXPBZOPVEN-WUXMJOGZSA-N 248.311 1.894 30 40 BDEB c1ccc2sc(N=C3NCCN3)nc2c1 59955394 XZJXQDVYKGQZLY-UHFFFAOYSA-N 218.285 1.477 30 40 BDEB aggregator CCCCC(=O)/C=C(\O)C(=O)OCC 101297466 FHEQTWVNTVKCBR-CLFYSBASSA-N 200.234 1.751 30 40 BDEB Cc1cc(I)ncc1C#N 72225976 IEWCZESROAJYJV-UHFFFAOYSA-N 244.035 1.866 30 40 BDEB COC[C@H](C)N/C(N)=N/Cc1cccs1 252479137 AZVSKMFDDQOYMW-QMMMGPOBSA-N 227.333 1.187 30 40 BDEB N#Cc1cnn(-c2ccccc2)c1NC=O 952989383 DCDAIGKBCYWGET-UHFFFAOYSA-N 212.212 1.312 30 40 BDEB C(=N/Nc1ccccc1)\c1csnn1 4265451 OAEJWJXFOAFXSD-UXBLZVDNSA-N 204.258 1.984 30 40 BDEB CC(=O)/C(=C\c1cccc(Cl)c1)C(N)=O 5631549 AURXTIPUOQANMM-UXBLZVDNSA-N 223.659 1.798 30 40 BDEB CN1[C@H]2CC[C@H]1CC(Oc1ccc(C#N)cn1)C2 585655199 WOIPWSDBQGTWBQ-RYUDHWBXSA-N 243.310 1.957 30 40 BDEB Nc1ccc[n+](CC(=O)c2cccs2)c1 20096217 BWBHWMXHLGBNMH-UHFFFAOYSA-N 219.289 1.501 30 40 BDEB N#Cc1cccc(CN2CCC[C@@H](O)C2)c1 20941464 XFVBBBVYPFNPMF-CYBMUJFWSA-N 216.284 1.515 30 40 BDEB N#CCc1cc(C(=O)O)ccc1[N+](=O)[O-] 2526746 WSWMKJWDGKJFAO-UHFFFAOYSA-N 206.157 1.359 30 40 BDEB N#Cc1ccc(CN2CCC[C@@H](O)C2)cc1 32668141 UFYYUGVJLHTOFJ-CYBMUJFWSA-N 216.284 1.515 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C/[C@@H]2CC=CCC2)n1 12496185 OSVTXCNZJBPEOQ-SEEODLKFSA-N 232.287 1.832 30 40 BDEB CCOC(=O)CS[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965149 LHRMVOAHEZYIAH-ODVUXQDKSA-N 243.328 1.911 30 40 BDEB C#CCNC(=O)N(C)Cc1c(C)noc1C 59268985 QHVHUMPRJJCKIN-UHFFFAOYSA-N 221.260 1.066 30 40 BDEB Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1 3450866 YDNIIMASHHEFAE-UHFFFAOYSA-N 237.266 1.701 30 40 BDEB Cc1cc(C)c(C#N)c(N2CCN(C)CC2)n1 6760207 IFKFSUSUHXPCKX-UHFFFAOYSA-N 230.315 1.322 30 40 BDEB CO/N=[N+](/[O-])CC(=O)COc1ccccc1 97965386 CBAIVGUOLFYQNH-VAWYXSNFSA-N 224.216 1.158 30 40 BDEB N#Cc1ccc(CN2CCC(CO)CC2)c(F)c1 36720955 NMTZOWGMFKSJHF-UHFFFAOYSA-N 248.301 1.902 30 40 BDEB COc1ccc(-c2cc[nH]c(=O)c2C#N)cc1 41246847 PTCPWIGEYCBKJG-UHFFFAOYSA-N 226.235 1.922 30 40 BDEB Cc1nc(C(=O)N2CCC(C#N)CC2)co1 225310750 JNCGESNAFOOHPX-UHFFFAOYSA-N 219.244 1.359 30 40 BDEB C[C@@H]([C@H]1CO1)N1C(=O)c2ccccc2C1=O 256049767 BJELZVMDDQDMFP-OIBJUYFYSA-N 217.224 1.070 30 40 BDEB C[C@@H]1[C@@H](CO)CCCN1c1ccc(C#N)nc1 591200696 CYYJSTNWWSOFBJ-GHMZBOCLSA-N 231.299 1.550 30 40 BDEB C=CCn1nnc2cc(C(=O)O)ccc21 13681552 KUSMQSQTUIKHBO-UHFFFAOYSA-N 203.201 1.316 30 40 BDEB [N-]=[N+]=Nc1ccc(-c2nc(N)nc(N)n2)cc1 16954579 MJDJEGNNKXTOCG-UHFFFAOYSA-N 228.219 1.645 30 40 BDEB CN(C)c1ccc([C@H](C#N)N2CCOCC2)cc1 19934480 OICMDAXIOQFNQP-AWEZNQCLSA-N 245.326 1.649 30 40 BDEB CCOC(=O)CCCB1OCC(C)(C)CO1 203259087 BIKWBJUVXQXKJE-UHFFFAOYSA-N 228.097 1.891 30 40 BDEB CCO/C=N/NS(=O)(=O)c1ccc(C)cc1 1560482 DWUPLMPXBKERFC-DHZHZOJOSA-N 242.300 1.253 30 40 BDEB COC1=CC(=O)[C@H]2CC=CC[C@]2(C)C1=O 1561826 FLVFMJBTFNVFHK-PELKAZGASA-N 206.241 1.641 30 40 BDEB C[C@@H]1CCCC(C)(C)[C@@]1(O)C#CC(=O)O 1599883 CLECYQRDJATPOF-BXKDBHETSA-N 210.273 1.652 30 40 BDEB COC(=O)CN(CCC#N)C(=O)OC(C)(C)C 21991248 PIECAIPOOZJSRR-UHFFFAOYSA-N 242.275 1.310 30 40 BDEB C#Cc1cccc(N(CC)CC(=O)NCC=C)c1 69516884 CBHINZCUJGMSHW-UHFFFAOYSA-N 242.322 1.796 30 40 BDEB C#CCNC(=O)N(C1CC1)[C@H](C)c1cccnc1 96431304 IDMGSJKYIDPLQY-LLVKDONJSA-N 243.310 1.950 30 40 BDEB COC(=O)C#Cc1cnn(C2CCCC2)c1 72339675 ZMDXXKVQTXRFOZ-UHFFFAOYSA-N 218.256 1.523 30 40 BDEB CCNC(=NCc1cccc(N(C)C)n1)NCC 195545480 XSYOGBWMDKBXNS-UHFFFAOYSA-N 249.362 1.223 30 40 BDEB CC(C)(C)OC(=O)N1CCOC[C@@H](C=O)C1 91691941 URPNDUJBEFQVLM-SECBINFHSA-N 229.276 1.069 30 40 BDEB COc1ccc2cc(C#N)c(=O)[nH]c2c1 269860 UOEGWHYALUOYFH-UHFFFAOYSA-N 200.197 1.408 30 40 BDEB C[C@H](CCC#CC(=O)O)O[C@H]1CCCCO1 1642765 FPHLQDZWQSLPMK-PWSUYJOCSA-N 226.272 1.786 30 40 BDEB COC(=O)C(CCC#N)(CCC#N)C(C)=O 1687334 YGLMDPHQYLRTBA-UHFFFAOYSA-N 222.244 1.342 30 40 BDEB Cc1ccc(O)c(C(=O)/C=C/N(C)C)c1 22996479 MKKLIEIMAOOPBV-VOTSOKGWSA-N 205.257 1.959 30 40 BDEB COCCNC(=S)N/N=C1/C[C@H]2CC=C[C@H]12 34736831 LBCSEZSRIIMBIN-JIBFJXAJSA-N 239.344 1.049 30 40 BDEB O=C(CS)N1CCCn2c1nc1ccccc12 20534060 ULQCEDZOMBUOFM-UHFFFAOYSA-N 247.323 1.703 30 40 BDEB CCS(=O)(=O)N[C@H](C)c1ccc(C#N)cc1 49078179 FGFYGJPWDCNGSM-SECBINFHSA-N 238.312 1.559 30 40 BDEB CNC(=O)[C@@H](C)Oc1ccc(C#N)cc1 8944971 XMZHPARKMGUZKJ-MRVPVSSYSA-N 204.229 1.072 30 40 BDEB CS(=O)(=O)OCc1ccc(Cl)cc1 132632348 TVKXGVXBCBUVPX-UHFFFAOYSA-N 220.677 1.816 30 40 BDEB CC(C)n1nnnc1CSCCCC#N 195579759 QZPYQGSIRWWLKZ-UHFFFAOYSA-N 225.321 1.791 30 40 BDEB CSCC/N=C(/N)NCC1CCC1 252496853 PSYOSWVUOAROTN-UHFFFAOYSA-N 201.339 1.054 30 40 BDEB CN(C)c1ccc(/N=C2/C=CC(=O)O2)cc1 12403096 ONKVSFPEKBQJSL-QBFSEMIESA-N 216.240 1.896 30 40 BDEB CC(=O)/N=C(\NC(C)=O)c1ccc([N+](=O)[O-])cc1 5480894 OLLGJGNUJFXODK-UHFFFAOYSA-N 249.226 1.024 30 40 BDEB C#CCNC[C@@H](O)COc1ccc(OCC)cc1 25784330 CTZUGUPEEQCZEH-GFCCVEGCSA-N 249.310 1.048 30 40 BDEB COc1ccc(OCC#N)c(C(=O)O)c1 37022377 FXNYHSGHVJWGNN-UHFFFAOYSA-N 207.185 1.296 30 40 BDEB in-vitro COc1c2c(cc3c1[C@@H](C#N)N(C)CC3)OCO2 20760459 PVEZNNIDZPMXLN-SECBINFHSA-N 246.266 1.476 30 40 BDEB biogenic C=C(C)CN1CCC(NC(=O)NC2CC2)CC1 78533132 SEBBPRAGHMZQPU-UHFFFAOYSA-N 237.347 1.489 30 40 BDEB N#Cc1cccc(CNCc2cc[nH]n2)c1 37748861 FUSDWJVAXPRWCQ-UHFFFAOYSA-N 212.256 1.571 30 40 BDEB CC1(C)OB([C@]23CCNC[C@H]2C3)OC1(C)C 1535542750 XEFVCHBBSUAOBT-SKDRFNHKSA-N 223.125 1.832 30 40 BDEB COC(=O)CSCc1ccc(C#N)cc1 35151763 QBZPXXWXVMJJHG-UHFFFAOYSA-N 221.281 1.964 30 40 BDEB CC[C@H]1CN(CCC#N)[C@H](CC)CN1CCC#N 77318759 RZTFVOGRPPFKHB-OKILXGFUSA-N 248.374 1.989 30 40 BDEB Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(C#N)C=O)cc1 217984191 XYFBLLBNKIJAJS-NEPJUHHUSA-N 249.291 1.250 30 40 BDEB C=CCCC(=O)NC[C@@H](O)c1cccs1 77182382 KOEWVXVKMUICAZ-SECBINFHSA-N 225.313 1.864 30 40 BDEB C[C@@H](Cn1cncn1)Nc1ccc(C#N)nc1 195575127 PWVPABDYUGYGBV-VIFPVBQESA-N 228.259 1.045 30 40 BDEB COc1nc(C#N)ncc1Br 75623269 PRVINJSTGVSAEN-UHFFFAOYSA-N 214.022 1.119 30 40 BDEB in-vitro CN(C)C(=NC[C@@H]1CC=CCC1)N(C)C 195529974 SGJOCDJRJCNMTB-LLVKDONJSA-N 209.337 1.822 30 40 BDEB O=C1/C(=N/O)Cc2ccc3c(c21)CCC3 953082414 XOQFOXMLKDVGLR-JLHYYAGUSA-N 201.225 1.744 30 40 BDEB N#Cc1ccc(N2CCSCC2)nc1 20257352 JUOXURYYMHFQKV-UHFFFAOYSA-N 205.286 1.506 30 40 BDEB CN(C)c1oc(-c2ccco2)nc1C#N 544945 XOQYDMCUFQUMGB-UHFFFAOYSA-N 203.201 1.872 30 40 BDEB CN(CC#N)C(=O)C1(c2ccc(F)cc2)CC1 60294342 VPMVQDYJVRSCBK-UHFFFAOYSA-N 232.258 1.839 30 40 BDEB CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1ccco1 408730517 HDXWAEXFGIAPNY-SNVBAGLBSA-N 235.243 1.083 30 40 BDEB C=CCC[C@H](CC)NCc1nncn1C 95967283 OPPYXFVOSYOUFS-JTQLQIEISA-N 208.309 1.650 30 40 BDEB NC(=O)COc1ccc(/C=N/O)cc1Cl 409223496 FSCAGZCLYITOMY-UUILKARUSA-N 228.635 1.012 30 40 BDEB C#CCN[C@H](CC(N)=O)C1CCCCC1 97374031 IWUFOBVOTFATQK-LLVKDONJSA-N 208.305 1.034 30 40 BDEB C#CCSc1nc(O)c2c(n1)CCCC2 1888901297 DMJWLTQGAZKMSH-UHFFFAOYSA-N 220.297 1.786 30 40 BDEB C=CCNC(=O)c1[nH]c(C)c(C(=O)OC)c1C 14022445 IPQGYMKPJZEPEE-UHFFFAOYSA-N 236.271 1.334 30 40 BDEB C=C(C(=O)O)[C@H](CCCC[C@H](C)O)C(=O)O 14454758 SPTZQYLKDFWPGO-CBAPKCEASA-N 230.260 1.269 30 40 BDEB biogenic,in-vitro C/C=C\[C@H](O)C1=CC(=O)c2ccccc2C1=O 17316085 ZPAOUSLIGLNAHF-PZBKNZOISA-N 228.247 1.929 30 40 BDEB CN(C)C(=S)/N=C/N(C)c1ccccc1 16163079 UVXJIIIUSITWSS-FMIVXFBMSA-N 221.329 1.998 30 40 BDEB C#CCNC(=O)c1ccnc(OCC2CC2)c1 240067950 SESHEBBNJVHHQU-UHFFFAOYSA-N 230.267 1.233 30 40 BDEB CC(C)(C)N1CC(Oc2cc(C#N)ccn2)C1 585655148 UXTKWNCJWKJNGK-UHFFFAOYSA-N 231.299 1.815 30 40 BDEB Cc1cc(C#N)c(S(C)(=O)=O)s1 530650 GXYHDLLIEWGIMI-UHFFFAOYSA-N 201.272 1.332 30 40 BDEB N#Cc1ccccc1C[C@@]1(C(=O)O)CCCN1 4241143 NXLJDEBGXLSVPT-CYBMUJFWSA-N 230.267 1.308 30 40 BDEB C=CC[C@@H](C(=O)NC(N)=O)[C@H](C)CCC 4769122 OXTKMFYCHLXIFA-RKDXNWHRSA-N 212.293 1.810 30 40 BDEB Cc1[nH]c(=S)c(C#N)c(C)c1C(N)=O 495732 PFSKKFSIOHXFIX-UHFFFAOYSA-N 207.258 1.332 30 40 BDEB CCc1ccsc1C(=O)N(C)CC#N 69527579 BHSDBAZOWLJODG-UHFFFAOYSA-N 208.286 1.906 30 40 BDEB COc1ccc(Nc2n[nH]c(N)c2C#N)cc1 8567243 FLMZLZRMLJQFJA-UHFFFAOYSA-N 229.243 1.616 30 40 BDEB in-vitro CC(C)(C)OC(=O)[C@H]1CCN[C@@H](C#N)C1 39583284 VJOOKFRIALMVBT-DTWKUNHWSA-N 210.277 1.220 30 40 BDEB NC(=O)c1nnsc1N/N=C/c1ccccc1 4475898 MMQUXBPHHWFVSJ-WUXMJOGZSA-N 247.283 1.083 30 40 BDEB CN1CC/C(=N/Nc2ccccc2)C1=O 40420 ATNFXZSZDQTDBY-RAXLEYEMSA-N 203.245 1.317 30 40 BDEB C[C@@H]1CN(CC#N)CCN1CC(F)(F)F 89939195 DRAFAGQJFQFARO-MRVPVSSYSA-N 221.226 1.078 30 40 BDEB CC[C@H](C)[C@@H](O)CNC(=O)c1ccc(C#N)cn1 95417415 CVTWQAVCYMAQOS-CABZTGNLSA-N 247.298 1.090 30 40 BDEB C#CCN(CC1CC1)c1ncc(F)cn1 95994761 IWGARTLCEZOMII-UHFFFAOYSA-N 205.236 1.465 30 40 BDEB O=C(O)[C@@H]1CC=CC[C@@H]1/C(O)=N/c1ncn[nH]1 35074033 MQTDUWUYHTUVJA-NKWVEPMBSA-N 236.231 1.060 30 40 BDEB C=CCOC(=O)c1cc(Cl)c2n[nH]nc2c1 73633955 PNZFBXJYTUKALE-UHFFFAOYSA-N 237.646 1.954 30 40 BDEB CC(C)C/N=C(\NC#N)c1cccnc1 38416764 CLYIZSGQIAVJOH-UHFFFAOYSA-N 202.261 1.555 30 40 BDEB C[C@]12CC[C@H](C/C1=N\N)[C@@]2(C)CCC(=O)O 217615032 WWAVABRYZCOUEX-WNXCUIQOSA-N 224.304 1.992 30 40 BDEB CN(c1cccc(C#N)c1)[C@H]1CCNC1 86432760 PIRIJNWQIDOGCM-LBPRGKRZSA-N 201.273 1.356 30 40 BDEB C#CC[C@@H](C)OC(=O)c1ccc(C(N)=O)cc1 83789371 QPNJCLVMVBRECH-SECBINFHSA-N 231.251 1.354 30 40 BDEB C=CCOC[C@@H]1NCCc2ncn(C(C)C)c21 96260297 GECAURAEMJTDBZ-LBPRGKRZSA-N 235.331 1.853 30 40 BDEB CC(C)(C)OC(=O)n1cnc(CCC=O)c1 71788803 CGYAVOXVSBCDCI-UHFFFAOYSA-N 224.260 1.798 30 40 BDEB in-vitro Cc1cccc(CN=C(N(C)C)N(C)C)c1 225546439 LUMTXMHVNMDZNR-UHFFFAOYSA-N 219.332 1.974 30 40 BDEB C=C/C(C)=N\NS(=O)(=O)c1ccc(C)cc1 5081719 CYAJIWLPEKSIIZ-BENRWUELSA-N 238.312 1.835 30 40 BDEB COC(=O)CN/C=C\C(=O)c1ccc(C)cc1 5926983 NWRJATXCJBTPCS-FPLPWBNLSA-N 233.267 1.454 30 40 BDEB CNC1=C(Cl)C(=O)c2ccccc2C1=O 100336123 VOILDFZXZBSUTR-UHFFFAOYSA-N 221.643 1.735 30 40 BDEB [O-]/[N+](=C\c1ccc[nH]1)C/C(=N/O)c1cccs1 100463635 AKABOWCFKWRYDM-DIRLXWNISA-N 249.295 1.884 30 40 BDEB CC/C=C/C(=O)N1CCN([C@H](C#N)C(C)C)CC1 69846801 FVILORSPXNTMJF-URWSZGRFSA-N 249.358 1.645 30 40 BDEB CCOC(=O)[C@H](C#N)C1(C#N)CCCC1 4218629 OBABJTYJPFDGJW-VIFPVBQESA-N 206.245 1.773 30 40 BDEB in-vitro O=C(O)CON=C1C2CC3CC(C2)CC1C3 5494934 GGQSLGNLLRGETL-UHFFFAOYSA-N 223.272 1.900 30 40 BDEB COc1ncccc1NC(=O)NC[C@H](C)C#N 72314053 RKSOJNUQMLSITM-MRVPVSSYSA-N 234.259 1.371 30 40 BDEB CC(=O)C1=Cc2cc([N+](=O)[O-])ccc2OC1 39119267 XBEWRLZUKFGVRB-UHFFFAOYSA-N 219.196 1.960 30 40 BDEB N#Cc1c(N)nsc1N1CCSCC1 236396016 HJKQSECPZVTIEL-UHFFFAOYSA-N 226.330 1.150 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1cccc(F)c1 218543067 UWPSSAYKFRLEKF-OUAUKWLOSA-N 239.271 1.476 30 40 BDEB N#Cc1nc(N2CC[C@H](O)C2)ccc1Cl 96417293 DDDLQZWKPYJPDQ-ZETCQYMHSA-N 223.663 1.178 30 40 BDEB C=CC[C@@H](CC)NC(=O)NC[C@@H](C)C#N 252478529 AOYVAUOXTDAHFL-VHSXEESVSA-N 209.293 1.800 30 40 BDEB C=C(CC(=O)OC(C)C)C(=O)OC(C)C 1679660 IJBBERPAEBYDJT-UHFFFAOYSA-N 214.261 1.836 30 40 BDEB CCN(CC)CC(S)CN(CC)CC 2272432 ZIVGQPYDNKWLCZ-UHFFFAOYSA-N 218.410 1.968 30 40 BDEB CNc1snc(C)c1C(=O)O[C@H](C)C#N 16552555 NYIQAHXARKWVIP-RXMQYKEDSA-N 225.273 1.562 30 40 BDEB CNC(=O)[C@H]1Cc2ccccc2CN1CCC#N 25940135 CFEXICDKVGMSNL-CYBMUJFWSA-N 243.310 1.073 30 40 BDEB CC(C)(C)NC(=O)CO/N=C/c1ccco1 3341052 FDTSJAILECOOLO-KPKJPENVSA-N 224.260 1.545 30 40 BDEB CS(=O)(=O)OCc1ccccc1F 114575662 HQPGFFBUCNKHGO-UHFFFAOYSA-N 204.222 1.302 30 40 BDEB N#Cc1ccc(CNC[C@H]2CCCCN2)cc1 79439455 XIMUZRNOFVPENI-CQSZACIVSA-N 229.327 1.790 30 40 BDEB C[C@@H](Cc1ccncc1)/N=C(/O)N1CCCCO1 328718143 UWUHWVYOMWDQHP-NSHDSACASA-N 249.314 1.954 30 40 BDEB CCOC(=O)[C@]1(CC)O[C@]1(C)COC 86166110 DYFDARGEFKGRMW-ZJUUUORDSA-N 202.250 1.134 30 40 BDEB O=C[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1 95098438 HQNJEKGVITWHDD-JTQLQIEISA-N 237.686 1.887 30 40 BDEB COc1ccc(NC(=O)NC[C@H]2CO2)cc1 95096963 FCOVDWZAYUETLW-JTQLQIEISA-N 222.244 1.216 30 40 BDEB C=CCN1CCO[C@@H](CCc2ccnc(N)c2)C1 257208039 BKJWHUKWYBRIMO-ZDUSSCGKSA-N 247.342 1.483 30 40 BDEB COS(=O)(=O)C[C@]12CC[C@@H](CC1=O)C2(C)C 113843302 PIZJIRRXGXBJAU-GZMMTYOYSA-N 246.328 1.358 30 40 BDEB in-vitro Cc1c(Cl)cccc1S(=O)(=O)NCC#N 152436953 XUCWNAQITSQVFY-UHFFFAOYSA-N 244.703 1.450 30 40 BDEB NC(=S)N/N=C\c1cc(Cl)nc(Cl)c1 33376850 WJEWKFYBIVCFIA-JYOAFUTRSA-N 249.126 1.556 30 40 BDEB C[C@@H](NC(=O)c1cccc(C#N)c1)[C@@H]1CCCO1 27853730 SELWMBICMPCJBL-MFKMUULPSA-N 244.294 1.856 30 40 BDEB N#CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 61992896 ACXNYGJPWCYWMB-NWDGAFQWSA-N 243.310 1.181 30 40 BDEB biogenic Cc1cc(C(=O)NCc2ccc(C#N)cc2)on1 40069732 LOIIPBIHPBTNCZ-UHFFFAOYSA-N 241.250 1.785 30 40 BDEB CC[C@@](C)(C#N)NC(=O)c1ccc(C)nc1 40358046 YZQLRXYLRONRFB-LBPRGKRZSA-N 217.272 1.812 30 40 BDEB Cn1nc(C2CCCCC2)c(C#N)c1N 51971888 NQZXAUGBLKSSPN-UHFFFAOYSA-N 204.277 1.922 30 40 BDEB C#CCN(CC)C(=O)Nc1cc(C)nn1C 56517452 HLAUUXXYRPBSNS-UHFFFAOYSA-N 220.276 1.216 30 40 BDEB CCC[C@H](C#N)NC(=O)[C@H](C)OCCOCC 69414681 JMMIUUITWXAJAB-WDEREUQCSA-N 242.319 1.236 30 40 BDEB N#C[C@@H]1COCCN1Cc1ccccc1F 81164564 RSXGRSUEHUCAJB-LLVKDONJSA-N 220.247 1.550 30 40 BDEB N#Cc1ccc(F)c(CN2CCCC2=O)c1 19482331 BZWUHHZCZLUZED-UHFFFAOYSA-N 218.231 1.820 30 40 BDEB in-vitro CC1=C2CC[C@]2(C)[C@@]23OC[C@@](C)(C=C2C1=O)[C@H]3O 85696050 CKIYXOQTOZHRAN-APIJFGDWSA-N 246.306 1.762 30 40 BDEB C/N=C(/N)NCC1(c2ccccc2C)CC1 66246762 CMEUYWNUDSAJKT-UHFFFAOYSA-N 217.316 1.561 30 40 BDEB CCc1ccc([C@H]2[C@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218493269 NNJZGGBLFKWIKN-AVGNSLFASA-N 249.335 1.899 30 40 BDEB CC(C)c1ocnc1Cn1cnc(C#N)c1C#N 126314291 ANZIDTVDDDTBDV-UHFFFAOYSA-N 241.254 1.786 30 40 BDEB CCSc1nc(N)c(C#N)c(Cl)n1 223701434 NDKUSXZPYHZGGM-UHFFFAOYSA-N 214.681 1.696 30 40 BDEB C=C(Br)Cn1cc(CO)cn1 96528141 GYJBWHWZGLNQES-UHFFFAOYSA-N 217.066 1.284 30 40 BDEB C1CCN2CCC[C@H](COC[C@H]3CO3)[C@@H]2C1 242688118 VGHVJYWAZOHUPH-AGIUHOORSA-N 225.332 1.666 30 40 BDEB CC(C)N(CC#N)C(=O)C1=CCCCO1 98019260 FBCCODTULWYCHR-UHFFFAOYSA-N 208.261 1.441 30 40 BDEB C=CCCC(=O)N1CC(Nc2ccncn2)C1 667646688 APWJRJPJCRSTIO-UHFFFAOYSA-N 232.287 1.066 30 40 BDEB N#Cc1ccnc(N2CCCN3CCC[C@@H]3C2)c1 32565501 RMWLURFRWPSNDG-CYBMUJFWSA-N 242.326 1.628 30 40 BDEB CCOC(=O)[C@H]1CCCN(C[C@H](C)C#N)C1 101539196 LAXJEOLWXZNHGL-MNOVXSKESA-N 224.304 1.421 30 40 BDEB C#CCN1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 53146059 IBJJFQNDIQBGJC-NSHDSACASA-N 247.294 1.186 30 40 BDEB C=C1CC[C@@H]([C@H]2NC(=O)NC2=O)C1(C)C 107108458 NQXWFUCLDXZLDS-JGVFFNPUSA-N 208.261 1.187 30 40 BDEB N#Cc1ccc(N)c(O)c1Br 21985387 VGUIJZQPLIBOHZ-UHFFFAOYSA-N 213.034 1.609 30 40 BDEB Cc1nc(C/C(O)=N/c2ncn[nH]2)cs1 13723257 ZHZVUJUHVXLDBE-UHFFFAOYSA-N 223.261 1.400 30 40 BDEB C/C(=N\Nc1nc(=O)[nH]nc1C)c1cccs1 5646375 MMCUMHSDPKWXLU-WUXMJOGZSA-N 249.299 1.371 30 40 BDEB CCN(CC#N)C(=O)c1cnn(C(C)C)c1C 92338279 AMTHCBLUJFFOQG-UHFFFAOYSA-N 234.303 1.758 30 40 BDEB C[C@H]1CC(C)(C)CC[C@H]1NCC(=O)NCC#N 97099835 SSZSSLAZRBWZTA-WDEREUQCSA-N 237.347 1.431 30 40 BDEB N#Cc1ccc(N2CCSCC2)cn1 97227391 NUXGRQJOCUCLRB-UHFFFAOYSA-N 205.286 1.506 30 40 BDEB CC(=O)[C@@H](C#N)c1ccc2c(c1)OCO2 36931380 PZRYREKIARPSKJ-SECBINFHSA-N 203.197 1.611 30 40 BDEB COC(=O)c1cc(Br)c(C#N)o1 85395528 KPXZMJOVIGEKMD-UHFFFAOYSA-N 230.017 1.700 30 40 BDEB COCCCn1c(C=O)cc(C#N)c1C 225301167 RDEBCBAJVQGJFJ-UHFFFAOYSA-N 206.245 1.517 30 40 BDEB C/N=C/c1c(NC)n2c(C)cccc2nc1=O 3170420 OEMWHAMDRYADEG-NTUHNPAUSA-N 230.271 1.093 30 40 BDEB C[C@H]1S/C(=N\c2cccc(O)c2)NC1=O 11638005 AWXBHZZJIAQDFH-ZCFIWIBFSA-N 222.269 1.631 30 40 BDEB N#Cc1cccnc1N1CC(Cn2cccn2)C1 1775965572 DLWDPWAAQJKFIX-UHFFFAOYSA-N 239.282 1.286 30 40 BDEB N#Cc1cccc(N2C[C@H]3CCC[C@@]3(CO)C2)n1 1888844110 KFSINBGRCBBSSJ-RISCZKNCSA-N 243.310 1.552 30 40 BDEB N#CCCN/N=C/c1ccc2c(c1)OCO2 1868211 IVKMVCZYPCHWRO-VGOFMYFVSA-N 217.228 1.252 30 40 BDEB C=CC[C@H](C(=O)NC(N)=O)[C@@H](C)CCC 4769125 OXTKMFYCHLXIFA-IUCAKERBSA-N 212.293 1.810 30 40 BDEB N#C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)Oc1ccccc1 104155898 MYBURNWAGJUZAM-ZDEQEGDKSA-N 243.262 1.909 30 40 BDEB C#CCNC(=O)c1ccc([N+](=O)[O-])cc1Cl 18891255 RHODBFGYMAAYJN-UHFFFAOYSA-N 238.630 1.611 30 40 BDEB CC1(C)NC(=O)N(Cc2ccccc2C#N)C1=O 19508545 NKHBDDLAJDJTME-UHFFFAOYSA-N 243.266 1.389 30 40 BDEB CCC/N=C(\NCCOCC1CC1)NC1CC1 95405750 WNOPPJKQDCWEGZ-UHFFFAOYSA-N 239.363 1.521 30 40 BDEB N#CCCn1ncnc1-c1cccc(C#N)c1 95404044 LOFABQCQLGOEBX-UHFFFAOYSA-N 223.239 1.730 30 40 BDEB N#CCCCCOC(=O)c1ccc([N+](=O)[O-])cn1 95416732 WCGCVZLEVYZQAA-UHFFFAOYSA-N 249.226 1.840 30 40 BDEB C=CCNC[C@H]1CC(Br)=NO1 95098366 MBAKWRYAYXHCPF-ZCFIWIBFSA-N 219.082 1.259 30 40 BDEB Cc1ccc(C)c(NC(=O)NC[C@H]2CO2)c1 95096915 PGNNDIBNPBUTPX-JTQLQIEISA-N 220.272 1.824 30 40 BDEB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1C=O 252516060 PUBNILRBXYDFOL-QJPTWQEYSA-N 238.308 1.402 30 40 BDEB C=CCNC(=O)N1CC(=O)Nc2ccccc21 44224946 KMDRTEYWXIZREZ-UHFFFAOYSA-N 231.255 1.341 30 40 BDEB Cc1ccc(NC(=O)CN(C)CCC#N)nc1 69016012 GAAZNTCSQRBWAB-UHFFFAOYSA-N 232.287 1.174 30 40 BDEB C/C(=N\NC(=S)NC(C)C)c1ccccn1 6299892 XACGGLYNUPBLKM-NTEUORMPSA-N 236.344 1.678 30 40 BDEB C=CCNC(=O)[C@H](C)n1cnc2ccccc21 31814188 BOQUOJGOSBONBW-JTQLQIEISA-N 229.283 1.900 30 40 BDEB N#Cc1cc(N2CCC(CO)CC2)ccn1 61812763 GALHMITYXLCMMU-UHFFFAOYSA-N 217.272 1.162 30 40 BDEB N#Cc1ccc(-n2ccnc2)c([N+](=O)[O-])c1 12547374 MSTAHEKTZSCALB-UHFFFAOYSA-N 214.184 1.652 30 40 BDEB O=C(/C=C/c1ccco1)C1C(=O)CCC1=O 104233145 CLJPXFKAMUGLIG-ONEGZZNKSA-N 218.208 1.410 30 40 BDEB O=C(c1ccoc1)N1CCC(=NO)CC1 12913111 MNEDHWIFHGPYSX-UHFFFAOYSA-N 208.217 1.346 30 40 BDEB CCNC(=O)CNc1cccc(C#N)c1 9367639 RPOTWONPKDWZPH-UHFFFAOYSA-N 203.245 1.106 30 40 BDEB COC(=O)c1cc(-c2ccccc2C#N)[nH]n1 90225801 KIHGIEBTMSZERX-UHFFFAOYSA-N 227.223 1.735 30 40 BDEB in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]1CC=O 71606864 DCUJWFJDQRXQBK-SECBINFHSA-N 213.277 1.975 30 40 BDEB COc1cccc([C@]2(C#N)CCOC2)c1 72233308 GZRCILLTHIESEI-LBPRGKRZSA-N 203.241 1.877 30 40 BDEB C=CCNC(=O)N[C@@H](C)c1ccc2c(c1)OCO2 31101212 UILQNQSEGZJAQH-VIFPVBQESA-N 248.282 1.962 30 40 BDEB N#C[C@@H]1CN(c2ccc(F)cc2)CC1=O 72206665 CWTFLBFKBIUAHG-MRVPVSSYSA-N 204.204 1.355 30 40 BDEB N#CCCCCN1C[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1 195532086 CXKSZLDEFRQWJK-LPWJVIDDSA-N 220.316 1.789 30 40 BDEB OCCCC/C=N/Nc1nc(Cl)n[nH]1 95116186 CGDYMNNZSLHSRA-RUDMXATFSA-N 217.660 1.018 30 40 BDEB CS(=O)(=O)OCC(Cl)(Cl)Cl 6019496 WSOBLQNNNMEZAF-UHFFFAOYSA-N 227.496 1.333 30 40 BDEB C=CCOP(=O)(N1C[C@H]1C)N1C[C@H]1C 16990739 BFSYZSHJSDNTEO-BGCLMWDDSA-N 216.221 1.705 30 40 BDEB CC1(C)OB([C@H]2CCCCN2)OC1(C)C 169983696 VSZMMHJFTSAPAX-SECBINFHSA-N 211.114 1.760 30 40 BDEB C#CCNC(=O)CSc1cc(F)ccc1F 40464805 QKAWPHDGAMKLKY-UHFFFAOYSA-N 241.262 1.806 30 40 BDEB CC1(C)CC(=O)C(=C2CCCN2)C(=O)C1 100174009 JUSXVEOBIYWUIP-UHFFFAOYSA-N 207.273 1.582 30 40 BDEB C=CCN(C(=O)c1ccc(O)nn1)[C@@H](C)C(C)C 32914564 VTSFYJGHEQVARY-JTQLQIEISA-N 249.314 1.855 30 40 BDEB C=CCNC(=O)[C@@H](C)N1CCC[C@H](C)C1 105936722 FOBPUHLBRIKUGJ-WDEREUQCSA-N 210.321 1.409 30 40 BDEB COc1ccc([C@H](C#N)N2CCC(O)CC2)cc1 20178599 JIYVHAQFESCTSM-AWEZNQCLSA-N 246.310 1.717 30 40 BDEB C/C(=N\OCC(=O)O)c1ccc(C)cc1 5447055 RCSVLSZANULHIO-FMIVXFBMSA-N 207.229 1.820 30 40 BDEB C#CCNC1(C(=O)N(CC)CC)CCCCC1 96424421 CXTNACHZLWPJHZ-UHFFFAOYSA-N 236.359 1.781 30 40 BDEB C[C@@H]1CN(C)CCN1C(=O)c1sccc1C#N 89938288 UKYXHMTUNQIYGJ-SECBINFHSA-N 249.339 1.396 30 40 BDEB Cc1cc(/C=N/O)cnc1N1CCOCC1 72222501 NLGJKVCVFMWZTE-MDWZMJQESA-N 221.260 1.035 30 40 BDEB C=CCNC(=O)CN1CCCCCCC1 48617112 GCAPRVGRMCTVNA-UHFFFAOYSA-N 210.321 1.555 30 40 BDEB CC[C@@H](CC#N)NC(=O)c1cc(C)nc(O)c1 195563636 XNCJHTGJSHJGBJ-JTQLQIEISA-N 233.271 1.518 30 40 BDEB C/C(=N/Nc1ccccc1)c1no[n+]([O-])c1C 13301886 QQCSXOJLRJFLEZ-WQLSENKSSA-N 232.243 1.453 30 40 BDEB C=CCOC(=O)C1(C)[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]21 5425981 NCFQFXLHJKOXEF-NSGSHLJASA-N 206.241 1.305 30 40 BDEB CC(=O)Oc1cccnc1[C@@H](C#N)C(C)=O 5498773 CBBATKRIWXZZKS-VIFPVBQESA-N 218.212 1.203 30 40 BDEB C#CCN(C(C)=O)c1cccc(C(=O)O)c1 20281939 HKNFADKILNIINJ-UHFFFAOYSA-N 217.224 1.371 30 40 BDEB in-vitro C=CCOC(=O)O[C@@H](C)C(=O)OCC=C 1597131 YSCKXVBYNFVUND-QMMMGPOBSA-N 214.217 1.443 30 40 BDEB CN(C)c1ccc(/C=N/c2nnc[nH]2)cc1 2753422 VDGRGVXOXODPKW-KPKJPENVSA-N 215.260 1.621 30 40 BDEB CCN(CC)S(=O)(=O)N(CC)C[C@H](C)C#N 42302098 PGGQRPOQOKKDMC-SNVBAGLBSA-N 247.364 1.055 30 40 BDEB C#CCNC(=O)CSc1nc(C)cs1 8505523 JXSWZDYZWNDXQS-UHFFFAOYSA-N 226.326 1.293 30 40 BDEB C#CCN[C@H](c1nc(C2CC2)no1)C(C)C 97034221 BWYUNDFRNGRQGK-JTQLQIEISA-N 219.288 1.867 30 40 BDEB O=C(/N=C1/NCCS1)[C@@H]1COc2ccccc21 78680296 XNHMDHNBDJPURA-SECBINFHSA-N 248.307 1.382 30 40 BDEB N#Cc1ccc(Nc2nccc(CO)n2)cc1 76818183 LYLDLIOGKMDLLC-UHFFFAOYSA-N 226.239 1.584 30 40 BDEB CCCCn1c(=O)c(C#N)cn(C2CC2)c1=O 42156676 FRTZBRIQXWDLPT-UHFFFAOYSA-N 233.271 1.017 30 40 BDEB N#Cc1cc(F)ccc1N1CCC[C@H](O)C1 82516584 FXAWEFKXNWIMFA-NSHDSACASA-N 220.247 1.658 30 40 BDEB in-vitro C#CC[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1 390834271 VNHXZMDAIRDEKK-AAEUAGOBSA-N 231.295 1.118 30 40 BDEB CN(C)[C@H]1CCC[C@@H]1Oc1cc(C#N)ccn1 585655204 WSZVUAWSRQBVTK-RYUDHWBXSA-N 231.299 1.815 30 40 BDEB O=C1C=C(O)C(=O)c2cc3c(cc21)OCO3 104183200 MTTLFQBSZBEWAA-UHFFFAOYSA-N 218.164 1.236 30 40 BDEB N#Cc1ccccc1N1CCC[C@@H](CO)C1 15584388 KGUURVIEGUKHII-LLVKDONJSA-N 216.284 1.767 30 40 BDEB C#CCN1CCN(c2ccccc2OC)CC1 34506108 SOMKSRXOJRTWEK-UHFFFAOYSA-N 230.311 1.450 30 40 BDEB C[C@H]1CN([C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)C[C@@H](C)O1 104861602 LBUFKKCLEPGQPI-WNKWMICYSA-N 238.331 1.724 30 40 BDEB CCCc1nc2n(c(=O)c1C#N)CCS2 5607365 GGXNDGVVECHMJG-UHFFFAOYSA-N 221.285 1.173 30 40 BDEB COc1ccc(/C=C/C(=O)/C=C(\O)C(=O)O)cc1 4812997 CCBVIZCVWBKHIQ-FDURECBRSA-N 248.234 1.804 30 40 BDEB N#Cc1ccc(C(=O)Nc2ncccc2F)nc1 97110797 RDQDAJOWYHHMEN-UHFFFAOYSA-N 242.213 1.740 30 40 BDEB C=CCCS(=O)(=O)NCc1cccc(N)c1 97147712 ZIASFRYFQAPFFS-UHFFFAOYSA-N 240.328 1.264 30 40 BDEB C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OC 38540831 MMSKTMKTGVHMAV-PRHODGIISA-N 241.287 1.629 30 40 BDEB CCC(=O)Nc1cccc(OCC#N)c1 37408478 NREZTADAXBJTAH-UHFFFAOYSA-N 204.229 1.937 30 40 BDEB CO[C@H](C)C/N=C(\N)N1CCC[C@H](C)C1 189388594 HBKKZXTZGJWMFQ-VHSXEESVSA-N 213.325 1.068 30 40 BDEB O=C(NC[C@@H]1CO1)c1ccc(F)c(F)c1 95096922 NLGJIYYGROAGCW-SSDOTTSWSA-N 213.183 1.093 30 40 BDEB C=CCCSc1nc2ccccc2c(=O)n1N 1889035574 FFMJKZOBQSKDDR-UHFFFAOYSA-N 247.323 1.779 30 40 BDEB CC(C)CCn1c(=O)c(C#N)cn(C2CC2)c1=O 31620873 AJOKOOYXXDRLFZ-UHFFFAOYSA-N 247.298 1.263 30 40 BDEB CCNc1nc(C#N)nc(Nc2ccccc2)n1 270639 FHCGJKYYSNANOR-UHFFFAOYSA-N 240.270 1.919 30 40 BDEB C=CCNS(=O)(=O)c1cccc(C(C)=O)c1 3342407 SJKIAUQBRDYTDB-UHFFFAOYSA-N 239.296 1.354 30 40 BDEB Cc1n[nH]c(=O)n1/N=C/C=C/c1ccccc1 8782912 JKJXLSGFAVLZOT-BHHNFLQBSA-N 228.255 1.427 30 40 BDEB CCOc1ccc(/C=N/OCC(=O)O)cc1 68892609 KQCRBFCHDAGLOJ-KPKJPENVSA-N 223.228 1.520 30 40 BDEB N#Cc1ccc(CN[C@H]2CC[C@H](O)CC2)cc1 247641520 HSEHAYCOUMYVKC-HDJSIYSDSA-N 230.311 1.951 30 40 BDEB C[C@@H]1CN(CCCC#N)CCN1CCCC#N 76944980 USUJWDQBPFUKCB-CYBMUJFWSA-N 234.347 1.600 30 40 BDEB Cc1cccc(C)c1-n1c(C)nn(CC#N)c1=O 4088886 PMOQTQNZCJUPMO-UHFFFAOYSA-N 242.282 1.483 30 40 BDEB Cc1cc(Cn2nc(C)c(C)c(C#N)c2=O)no1 7385328 LQAKJEJLYDHBPW-UHFFFAOYSA-N 244.254 1.077 30 40 BDEB N#Cc1ccc(N[C@H]2CC[C@@H](C(=O)O)C2)nc1 97065188 PUELMANVPWQZBG-ZJUUUORDSA-N 231.255 1.618 30 40 BDEB CCN(CC)/C(N)=N/C[C@@H](C)CN1CCCC1 75127919 PGPBNQZRIZQSOH-GFCCVEGCSA-N 240.395 1.375 30 40 BDEB Cc1nc(C#N)c(C#N)n1CC1CCC1 97104467 NIZBYRIMEMPDOS-UHFFFAOYSA-N 200.245 1.735 30 40 BDEB N#C[C@@H]1CNC[C@H]1c1ccc2c(c1)OCO2 259846052 QXIMYRMWGKAGJF-ZJUUUORDSA-N 216.240 1.242 30 40 BDEB O=C(O)/C=C/C(=O)c1ccc(O)c(Cl)c1 252491812 LUATXHSZSWWPBW-ONEGZZNKSA-N 226.615 1.869 30 40 BDEB CC1(C)COB(c2ccc(O)cc2Cl)OC1 169808000 COKPFGBXJONXMV-UHFFFAOYSA-N 240.495 1.814 30 40 BDEB CCc1c(C#N)c(S)nc(S)c1C#N 5847174 DGARLFVTBHMOEB-UHFFFAOYSA-N 221.310 1.965 30 40 BDEB C=CCN1CCN(Cc2ccco2)CC1 40475936 RKYUEMZALLJMJW-UHFFFAOYSA-N 206.289 1.583 30 40 BDEB N#Cc1cnc2ccccc2c1OCCO 36913442 CUHFFSVADJYGSK-UHFFFAOYSA-N 214.224 1.478 30 40 BDEB in-vitro NC(N)=NCCSc1ccc(Cl)cc1 75572241 KZABUMHFSQJDHG-UHFFFAOYSA-N 229.736 1.706 30 40 BDEB Cc1ccc([C@@H]2OC(N)=C(O)C2=O)cc1 103606129 PJCXIXWDSKVZPA-JTQLQIEISA-N 205.213 1.321 30 40 BDEB CN1CCN(/N=C/c2ccccc2Cl)CC1 3225348 RFLFSXYEWCRZGJ-GXDHUFHOSA-N 237.734 1.921 30 40 BDEB Cc1cccc2c1N(C)C(=O)[C@H]2CC#N 218747508 LKKNHDVUJCIQBF-JTQLQIEISA-N 200.241 1.969 30 40 BDEB C=CCn1cc(CN2CCC[C@H](O)C2)c(C)n1 72397827 NRVSAGHDWDPLET-ZDUSSCGKSA-N 235.331 1.334 30 40 BDEB CN(C)C=C1C(=O)CC(C(F)(F)F)CC1=O 85399223 SJZWWPUPUUQLFK-UHFFFAOYSA-N 235.205 1.542 30 40 BDEB CCCC/N=C(\N)Nc1ncccc1[N+](=O)[O-] 225240415 UIBNLXCAIPCFQD-UHFFFAOYSA-N 237.263 1.517 30 40 BDEB CN(C)CC(=O)[C@@H](C#N)c1ccccc1 90502215 YIBKYVIFYWTSLQ-NSHDSACASA-N 202.257 1.424 30 40 BDEB CC(=N\CCS)/C(C)=N/CCS 68604947 XNAHVUXKUKGCFC-FIFLTTCUSA-N 204.364 1.768 30 40 BDEB O=[N+]([O-])c1ccc(/C(Cl)=N\O)cc1 100348490 PIQHICJFBSZFMS-VQHVLOKHSA-N 200.581 1.969 30 40 BDEB in-vitro C=C(C)CN(C)C(=O)NO[C@H]1CCCCO1 166952070 VLDGXUMEGKDMMZ-JTQLQIEISA-N 228.292 1.662 30 40 BDEB CCCCCCCC(=O)N(C)CC(=O)O 100921960 ZSVCWNGWNORSJG-UHFFFAOYSA-N 215.293 1.890 30 40 BDEB CC1=NOC(=O)/C1=C/c1ccccc1O 100104665 WAOBRDOLWISCRM-RMKNXTFCSA-N 203.197 1.708 30 40 BDEB CCOc1cc(C#N)ccc1O[C@@H](C)C(=O)O 12954414 OUZNVOXZHXJSLE-QMMMGPOBSA-N 235.239 1.809 30 40 BDEB C/C=C/CC/C=C/CC(=O)[C@@H]1O[C@H]1C(N)=O 4556378 SAPZVGRYQFNLJK-AQVNESBDSA-N 223.272 1.111 30 40 BDEB CCCCN(C)CCNc1nccnc1C#N 72281158 SHRICBJMLWGIFR-UHFFFAOYSA-N 233.319 1.492 30 40 BDEB CC[C@H](C)CS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1C 84721720 YDPNFDRRXWZORH-CIUDSAMLSA-N 233.333 1.975 30 40 BDEB Cc1n[nH]c(=S)n1NCC#Cc1ccccc1 36235174 RWYKAXHPGHAERA-UHFFFAOYSA-N 244.323 1.844 30 40 BDEB C=C(Cl)CNC(=O)[C@H](N)CC(C)C 96523453 GQWDGTNVCLYTRC-MRVPVSSYSA-N 204.701 1.229 30 40 BDEB CC(C)(C)OC(=O)NC1(/C(N)=N/O)CCCC1 48687022 COLDONLECKSATR-UHFFFAOYSA-N 243.307 1.570 30 40 BDEB in-vitro N/C(S)=N/N=C\c1c[nH]c2ccccc12 15988076 RZOVCYGQNDYSCH-MLPAPPSSSA-N 218.285 1.746 30 40 BDEB in-vitro CC(C)(CO)/N=C/c1ccc(O)cc1O 17837362 AQTLKYPXCJHWKJ-WUXMJOGZSA-N 209.245 1.288 30 40 BDEB CC1=NOC(=O)C1=Cc1ccc(O)cc1O 2049286371 UDLBVOGNJMFIAF-UHFFFAOYSA-N 219.196 1.414 30 40 BDEB COC(=O)[C@@H](C#N)C1CC(C)(C)NC(C)(C)C1 104372 HLLHNGZJNTZLRG-JTQLQIEISA-N 238.331 1.856 30 40 BDEB COc1cc2c(cc1OC)[C@@H](C#N)N(C)CC2 20756867 LGBAUNCAVZTDGX-LLVKDONJSA-N 232.283 1.756 30 40 BDEB biogenic COC(=O)c1c(C)[nH]c(C(=O)CC#N)c1C 137242 NIKJLGUAFSBYRY-UHFFFAOYSA-N 220.228 1.515 30 40 BDEB COc1cc(OC)c(C#N)c(OC)c1C 1618665 JQIZOIBAGFZPRW-UHFFFAOYSA-N 207.229 1.893 30 40 BDEB COc1cc2[nH]cc(C#N)c(=O)c2cc1OC 100463914 VZJDHPYFCBLKGI-UHFFFAOYSA-N 230.223 1.417 30 40 BDEB CC(=O)OCC1(COC(C)=O)CC[C@H]2O[C@@H]2C1 104385262 MRVJTYULMLNRAL-GHMZBOCLSA-N 242.271 1.050 30 40 BDEB CN/C(S)=N/N=C\c1sccc1C 12410112 LBHNFKQUDKPRJV-YHYXMXQVSA-N 213.331 1.896 30 40 BDEB CCN(/N=C/c1ccccc1)C(=S)NC 59371141 XTFWXIAJXMLSEC-UKTHLTGXSA-N 221.329 1.847 30 40 BDEB C[n+]1c(-c2ccc(C#N)cc2)cn2cccnc21 12476232 ZFCLMOWLYQOSDY-UHFFFAOYSA-N 235.270 1.697 30 40 BDEB C=CCSc1nnc(CC(OC)OC)n1C 3189648 RCQPBVCPHMGHFM-UHFFFAOYSA-N 243.332 1.255 30 40 BDEB CC1(C)C/C(=N\O)C[C@@](C)(S(=O)(=O)O)C1 104266102 QXCBQYMBVRDFTF-YIXGCBLDSA-N 235.305 1.673 30 40 BDEB N=C(N)N/N=C/CSc1ccccc1 4652655 LYIBHDAMYQOXNS-WUXMJOGZSA-N 208.290 1.248 30 40 BDEB O=C(O)/C(O)=C/C(=O)c1ccc([N+](=O)[O-])cc1 4730304 CTMHHZPDLMVETI-UITAMQMPSA-N 237.167 1.304 30 40 BDEB C#CCN(CC1CC1)C(=O)c1ccc(O)c(O)c1 97050718 JNCMGPFKUKTYHV-UHFFFAOYSA-N 245.278 1.583 30 40 BDEB CC#CCOc1ccccc1-c1nc[nH]n1 97144626 VEPBFIVYUSUKGC-UHFFFAOYSA-N 213.240 1.874 30 40 BDEB CC(C)(C)OC(=O)N[C@@H](CCC#N)C(=O)O 34375149 GFRAZDGVUSPMRH-ZETCQYMHSA-N 228.248 1.268 30 40 BDEB Cc1ccsc1CN1CC(O)(CC#N)C1 225601107 RXHQKGMIHBIDBG-UHFFFAOYSA-N 222.313 1.517 30 40 BDEB CC/N=C(\NCC)NC[C@@H]1CCO[C@H]1C(C)C 97227343 VNVCJWGOCWRMIS-RYUDHWBXSA-N 241.379 1.623 30 40 BDEB CCNC(=O)CSc1cccc(C#N)c1 89977428 AKMZYGCUZRMFJK-UHFFFAOYSA-N 220.297 1.786 30 40 BDEB C=C[C@@H]1[C@@H](O)CCCN1C(=O)OC(C)(C)C 138122979 AJPYZOAAGWNJKU-ZJUUUORDSA-N 227.304 1.933 30 40 BDEB N#C[C@@H](c1ccccc1)[C@H]1N[C@H](C(=O)O)CS1 5575292 QTKKXJDUWHUMDJ-DCAQKATOSA-N 248.307 1.409 30 40 BDEB COC(=O)c1cc(C)nc(OC)c1C#N 1714180 RVKMFYRLDWYCAE-UHFFFAOYSA-N 206.201 1.057 30 40 BDEB C=CCNC(=O)c1ccc(OC)c(F)c1 32736142 BVQPFDIGXGXQGA-UHFFFAOYSA-N 209.220 1.750 30 40 BDEB C#CCNC(=O)NCCc1ccc(F)cc1 32862507 RYSVWUHONVQXTL-UHFFFAOYSA-N 220.247 1.301 30 40 BDEB C=CCNc1nnnn1-c1ccccc1 8147965 NPBNMVVAQJAPDG-UHFFFAOYSA-N 201.233 1.260 30 40 BDEB O=C1CCC(=O)C1=NNc1cccc([N+](=O)[O-])c1 109708054 IFDQUTIBBMGFLE-UHFFFAOYSA-N 247.210 1.295 30 40 BDEB Cc1nn(-c2ccccc2)c(O)c1/C=N/C(N)=O 100926499 LEAZPWRDALTESX-VGOFMYFVSA-N 244.254 1.384 30 40 BDEB C=C(C)CCOC(=O)c1cc(C)n(C)n1 76090678 CBZHUPOBVFVMRF-UHFFFAOYSA-N 208.261 1.852 30 40 BDEB COCc1noc(-c2ccc(C#N)cc2)n1 78774812 DHKKHHBWRBTKHU-UHFFFAOYSA-N 215.212 1.755 30 40 BDEB C[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1N(C)C 78895463 MWGLVJFOXORZIY-NWDGAFQWSA-N 249.358 1.479 30 40 BDEB CC(C)[C@H](N)C(=O)N(C)Cc1ccc(C#N)cc1 37808393 MTFFHJLODWMAKB-ZDUSSCGKSA-N 245.326 1.500 30 40 BDEB CCOC(=O)[C@@H](C)[C@H](C)Nc1cccc(C#N)n1 225514930 YYZUKRKLULUZJG-UWVGGRQHSA-N 247.298 1.953 30 40 BDEB CC(C)(C)/C(O)=N/S(=O)(=O)Cc1ccon1 96446464 PYIKPEBDOJCJQD-UHFFFAOYSA-N 246.288 1.507 30 40 BDEB COc1ccc(/C=C2\CN(C)CCC2=O)cc1 142679356 UXZFMRNXQJXNAC-FMIVXFBMSA-N 231.295 1.983 30 40 BDEB C=CC/N=C(\N)NCc1csc(C)n1 58166021 IIIUXWRUIYQXQX-UHFFFAOYSA-N 210.306 1.042 30 40 BDEB Cc1ccn2cc(C(=O)N[C@H](C)CC#N)nc2c1 58157334 AVQINCWAWRLDBX-SNVBAGLBSA-N 242.282 1.675 30 40 BDEB COc1ccc(CO/N=C/C(=O)O)cc1 38812519 QGYVRWMHIPLPNP-IZZDOVSWSA-N 209.201 1.282 30 40 BDEB O=C1CSC(=S)N1/N=C/c1ccc[nH]1 5756638 VQNRYUUHPBYHQE-ONNFQVAWSA-N 225.298 1.209 30 40 BDEB C#CCNC(=O)COc1ccc(C)c(C)c1 16470153 JILRFWRFDXKREW-UHFFFAOYSA-N 217.268 1.432 30 40 BDEB CC(C)/C(O)=N/S(=O)(=O)c1ccccc1 1613247 YWYSZMYFYSMUOM-UHFFFAOYSA-N 227.285 1.988 30 40 BDEB CC#CCn1nc(C(C)(C)C)n(C2CC2)c1=O 585651573 QMGHQXBNSLGBRJ-UHFFFAOYSA-N 233.315 1.701 30 40 BDEB CCCCCCCCC(=O)OC[C@@H](O)CO 100297583 BYPJBHDBVGRMOF-NSHDSACASA-N 232.320 1.633 30 40 BDEB C[C@@H](NC(=O)CC#N)[C@@H]1COc2ccccc2O1 242647 WUWMRGHKFLCNKK-SKDRFNHKSA-N 246.266 1.245 30 40 BDEB O=C1[C@@H]2CCCC3CCC[C@@H](C(=O)N1O)C32 1735541 QFTIVHUUCAVAQP-DSAQSWLYSA-N 223.272 1.577 30 40 BDEB O=C(O)c1ccc(/N=C\C(=C/O)[N+](=O)[O-])cc1 104157174 UOLZXAWDNSWALY-DGEPIGJSSA-N 236.183 1.763 30 40 BDEB CC[C@H](C#N)NC(=O)COC1CCCCC1 69508431 QBYLEBPSSLBJPV-SNVBAGLBSA-N 224.304 1.754 30 40 BDEB CN1C[C@@H](Nc2ccc(F)cc2C#N)CCC1=O 77900774 WSOHYVIGDOOTAW-NSHDSACASA-N 247.273 1.730 30 40 BDEB C[C@@H](O)CNC(=O)N(C)c1cccc(C#N)c1 95964310 IHHXVMXDJPUMPT-SECBINFHSA-N 233.271 1.085 30 40 BDEB CCc1c(C=O)cc(C#N)n1CCOC 225303798 XJHNGCOGGIBXEG-UHFFFAOYSA-N 206.245 1.381 30 40 BDEB C[C@H]1CN([C@H]2CCC/C2=N/O)C[C@@H](C)O1 137451406 KOGWRFDTZPLOTK-XHTSPTIJSA-N 212.293 1.478 30 40 BDEB CCNc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C#N 225728255 LDMSTXWTSIKVNI-UHFFFAOYSA-N 236.187 1.806 30 40 BDEB CCN1CCN(c2c(N)cc(C#N)n2CC)CC1 225869501 CGQUKDOCJOACFS-UHFFFAOYSA-N 247.346 1.104 30 40 BDEB N#CCCCS(=O)(=O)c1ncccc1Cl 97097881 FOPCSLZKWLJWML-UHFFFAOYSA-N 244.703 1.812 30 40 BDEB C[C@@H](CO[C@H]1CCOC1)Nc1cc(C#N)ccn1 287956670 SOPFUNYDFCWETL-JQWIXIFHSA-N 247.298 1.559 30 40 BDEB C#CCNC(=O)c1cccc2c1O[C@H](C)[C@H]2C 36396686 CRCGFPNWURHJKY-NXEZZACHSA-N 229.279 1.934 30 40 BDEB N#CC1CN(C(=O)c2ccc3ccccc3n2)C1 575607903 ROKVHFMRQJPQNI-UHFFFAOYSA-N 237.262 1.830 30 40 BDEB CC1(C)CC(=O)C2=C(C1)O[C@]1(C)OC(=O)C[C@H]21 86434 OHLRVNRTMOJUKQ-FUXBKTLASA-N 236.267 1.939 30 40 BDEB biogenic Cc1occc1-c1nnc(SCC#N)n1N 21092812 ACOYPQRKKGFISL-UHFFFAOYSA-N 235.272 1.176 30 40 BDEB CC(=O)OC(C)(C)C#CC(C)(C)OC(C)=O 1602888 JTSBDFUPOCMOBR-UHFFFAOYSA-N 226.272 1.673 30 40 BDEB CN(C)OC(=O)Nc1cccc([N+](=O)[O-])c1 1736531 NMFRVAONKOCNJZ-UHFFFAOYSA-N 225.204 1.620 30 40 BDEB C=CCN(CC=C)C(=O)c1cc(C)nn1C 2780184 VIPGGOBHPLRHPM-UHFFFAOYSA-N 219.288 1.543 30 40 BDEB CN1C(=O)CS/C1=N/CCc1ccccc1 102112933 BXNYHOFIALYYPE-OUKQBFOZSA-N 234.324 1.790 30 40 BDEB CCC(C(=O)c1ccc(C)cc1)=C1NCCN1 103584590 VRMZGAWKPSDLEF-UHFFFAOYSA-N 230.311 1.992 30 40 BDEB CC(=O)C1=C(O)C(=O)N(C)[C@@H]1c1ccccc1O 57509561 OHBQYAOUSDYCER-LLVKDONJSA-N 247.250 1.306 30 40 BDEB N#Cc1ccc(OCCn2cnc(C#N)n2)cc1 14143665 LHRNWUKNVDGACK-UHFFFAOYSA-N 239.238 1.100 30 40 BDEB COc1ccccc1/C=C/C(=O)[C@H]1COCN1 38187204 BAVZROYHOCSCFZ-XUIVZRPNSA-N 233.267 1.223 30 40 BDEB CCOc1cc(/C=C/C(N)=O)ccc1OCC#N 226361127 FDPJOVZMCDNNMX-GQCTYLIASA-N 246.266 1.486 30 40 BDEB CC/N=C(/NCC)NCc1nccn1C(F)F 195529802 PTEGAJWMGIUETC-UHFFFAOYSA-N 245.277 1.353 30 40 BDEB C#CC[C@H](C(=O)OC)c1ccc(C(=O)OC)cc1 66352309 WPUHVBXXNXFUJZ-LBPRGKRZSA-N 246.262 1.753 30 40 BDEB in-vitro C/C(=N/NC(N)=S)c1ccc(C)cc1C 17189106 LTHOLBGWPSXPJV-LCYFTJDESA-N 221.329 1.861 30 40 BDEB Cc1nnn(-c2ccc([N+](=O)[O-])cc2)c1C#N 2617569 QXXLAILXXWFKAL-UHFFFAOYSA-N 229.199 1.356 30 40 BDEB C=CCOc1ccc(CNCCO)cc1 6856069 PFNKUOGYICFUHL-UHFFFAOYSA-N 207.273 1.333 30 40 BDEB C#CCNC(=O)CCC(=O)c1ccc(C)s1 21903355 BTPXYZDQECACIJ-UHFFFAOYSA-N 235.308 1.769 30 40 BDEB CC1=C(C)C(=O)C(NC[C@@H]2CCCO2)=CC1=O 3193154 UVROAAMBEOUCSQ-JTQLQIEISA-N 235.283 1.127 30 40 BDEB N#Cc1cccc(C(=O)NC2=NCCS2)c1 3518811 WQUYVLGWCFDYKQ-UHFFFAOYSA-N 231.280 1.391 30 40 BDEB CCCCN/C(N)=N/C[C@H](O)c1ccccc1 69841101 YLQDJOMDJLRLFY-LBPRGKRZSA-N 235.331 1.424 30 40 BDEB N#CCN1CCC[C@H]1CN1CCCCC1 69076606 BZQNIRYUJRHSRC-LBPRGKRZSA-N 207.321 1.460 30 40 BDEB COc1cccc(C=NO)c1O[C@H](C)C(=O)O 409244902 KFMMPELILLYAQG-SSDOTTSWSA-N 239.227 1.355 30 40 BDEB C=CCc1cc(/C=N/O)cc(OC)c1O 409073359 MMCPWPILLLQCCJ-KPKJPENVSA-N 207.229 1.937 30 40 BDEB COC[C@@H](C)OC(=O)c1cccc(C#N)c1 73833205 DVOUQELLDYWXTB-SECBINFHSA-N 219.240 1.750 30 40 BDEB CN/C(N)=N/CCCCN1C[C@H](C)C[C@@H](C)C1 252478508 AOLBSFQWBAPKCQ-VXGBXAGGSA-N 240.395 1.279 30 40 BDEB CN/N=C/c1ccc(C(=O)NC(C)C)cc1 1743456 ZKXUJSSMXLQPIK-RIYZIHGNSA-N 219.288 1.378 30 40 BDEB C=CCOC1=C2CC[C@H](O)[C@@]2(C)CCC1=O 5886818 ZRKHWASNCRZRPX-AAEUAGOBSA-N 222.284 1.967 30 40 BDEB O=[N+]([O-])c1cc(/C=N\O)ccc1/C=N/O 13403683 GJQDZXJONOMZGG-DHPVUTNOSA-N 209.161 1.211 30 40 BDEB C=CCOc1ccc(NC(=O)COC)cc1 165338663 HNPHPCUGOUZBDW-UHFFFAOYSA-N 221.256 1.836 30 40 BDEB CN(CC/N=C(/N)NC1CC1)c1ccccc1 161473015 UVWMUQZDYBKIRQ-UHFFFAOYSA-N 232.331 1.190 30 40 BDEB C=CCNC(=O)Nc1ccc2nsnc2c1 6185908 MIFAZULPIMWMLL-UHFFFAOYSA-N 234.284 1.999 30 40 BDEB COc1ccnc(N(C)C[C@@H](C)C#N)n1 32927055 XSFPWVOSQJMUPR-QMMMGPOBSA-N 206.249 1.081 30 40 BDEB N#CC1(C#N)[C@H]2C3CC4[C@H]2[C@H]4[C@H]3C1(C#N)C#N 100661197 GLTWQRWKUMNHFV-DGAQACGJSA-N 220.235 1.195 30 40 BDEB C=C(C)CN1CCN(c2nccs2)CC1 54635111 PCRHYEZVTZDDMQ-UHFFFAOYSA-N 223.345 1.841 30 40 BDEB O=C1C=C(O)CN(Cc2ccccc2)C1 38293213 YZNHGFBTNUJVQD-UHFFFAOYSA-N 203.241 1.513 30 40 BDEB C/N=C1\S/C(=C\c2cccn2C)C(=O)N1C 409102512 ASUZCMADJWOBLQ-BWGIOWMMSA-N 235.312 1.557 30 40 BDEB CN1C[C@H](Nc2ccc(F)cc2C#N)CCC1=O 77900772 WSOHYVIGDOOTAW-LLVKDONJSA-N 247.273 1.730 30 40 BDEB CC(=O)N1CC[C@H](C=O)c2ccccc21 217550914 XMRRIMVMSCPZSN-SNVBAGLBSA-N 203.241 1.726 30 40 BDEB C=CCNC(=O)N[C@H](C)c1ccc2c(c1)OCO2 31101210 UILQNQSEGZJAQH-SECBINFHSA-N 248.282 1.962 30 40 BDEB C=CCn1cc(C#N)c(Br)n1 218296234 AWLZWGUTRBFDOH-UHFFFAOYSA-N 212.050 1.703 30 40 BDEB CS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1cccc(F)c1 218542978 UWPSSAYKFRLEKF-DCAQKATOSA-N 239.271 1.476 30 40 BDEB O[C@@H]1CCCc2c(OC[C@@H]3CO3)cccc21 1536220461 PBOWAYRPEGXNGH-JOYOIKCWSA-N 220.268 1.834 30 40 BDEB C#CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 98175233 CGMWSKYBSOUDFJ-UHFFFAOYSA-N 222.156 1.515 30 40 BDEB C[C@H]1S/C(=N/N=C\c2ccccc2)NC1=O 12668891 KQHCKZOYLGMBLE-HLPMDPMVSA-N 233.296 1.628 30 40 BDEB CC(=O)/C(=C\c1ccc(N(C)C)cc1)[N+](=O)[O-] 16138713 NCABOQCGLCVXAA-XYOKQWHBSA-N 234.255 1.959 30 40 BDEB CC(C)(C)c1nnc(C(C#N)C#N)nc1O 16777019 SZDQODWLUHLGQM-UHFFFAOYSA-N 217.232 1.005 30 40 BDEB C=CCNC(=O)CCc1c(C)noc1C 12952891 LJHDHJZZXIXNPY-UHFFFAOYSA-N 208.261 1.526 30 40 BDEB N#C/C(=N/Nc1ccccc1Cl)C(N)=O 272670 JKONTBNMECYYCP-ZSOIEALJSA-N 222.635 1.117 30 40 BDEB COc1c2c(cc3c1[C@H](C#N)N(C)CC3)OCO2 20760455 PVEZNNIDZPMXLN-VIFPVBQESA-N 246.266 1.476 30 40 BDEB biogenic C=C(C)C(=O)OCCOC(=O)CCCCCO 2556983 IHYBDNMNEPKOEB-UHFFFAOYSA-N 244.287 1.202 30 40 BDEB Cc1ccc(S(=O)(=O)OC[C@H](C)O)cc1 2564438 ZRLDVMGSMOLUOJ-VIFPVBQESA-N 230.285 1.081 30 40 BDEB N#CCCN(CCC#N)c1nccs1 3163622 YWBXHYBZJOQQCA-UHFFFAOYSA-N 206.274 1.777 30 40 BDEB Cc1[nH]n(-c2ccc(C#N)cc2)c(=N)c1C 102590519 VUXLBNZHQZHBJU-UHFFFAOYSA-N 212.256 1.773 30 40 BDEB C#CCNC(=O)[C@@H](C)Nc1ccc2c(c1)CCO2 28344738 HANCTYIZPPRTAN-SNVBAGLBSA-N 244.294 1.171 30 40 BDEB C#CCSc1nc(N)c(C#N)cc1C#N 18137484 MHRJTKULGLTPMB-UHFFFAOYSA-N 214.253 1.132 30 40 BDEB N#C[C@@H](c1ccc(Cl)cc1)N1CCNCC1 19398577 MORGXQASWFOWQP-LBPRGKRZSA-N 235.718 1.810 30 40 BDEB C#CCNC(=O)NCCc1ccc(Cl)cc1 32862493 DVOZRGIEOITHBM-UHFFFAOYSA-N 236.702 1.815 30 40 BDEB O[C@H]1[C@H](O)c2ccc3ccccc3c2[C@@H]2O[C@@H]21 33753755 YMUIEZKBBVSZNE-ZOBORPQBSA-N 228.247 1.688 30 40 BDEB CO[C@H]1C(=O)N(c2ccccc2Cl)[C@@H]1C=O 218281795 YXNZFJXYTCGKFV-NXEZZACHSA-N 239.658 1.269 30 40 BDEB C=C[C@@H](O)[C@@H](n1cncn1)C1(Cl)CC1 255187597 FOIRZRUXFQPCRJ-HTQZYQBOSA-N 213.668 1.138 30 40 BDEB COc1cc(C=C2C(=O)C=CC2=O)ccc1O 3820 ANRJXDLUSYOZDU-UHFFFAOYSA-N 230.219 1.492 30 40 BDEB O=C(ON1CCOCC1)c1ccccc1 21995464 ZTURCWOWVLVNPE-UHFFFAOYSA-N 207.229 1.091 30 40 BDEB in-vitro C=CCn1cc(CN2CCC[C@H](CO)C2)c(C)n1 72397830 RUOSXOWXLKGBBP-ZDUSSCGKSA-N 249.358 1.582 30 40 BDEB N#CCNc1ccc2c(c1)OC(F)(F)O2 20048218 JJCAUKNAYRPPHZ-UHFFFAOYSA-N 212.155 1.944 30 40 BDEB C[C@@H]1CCCCN1C(=O)CSCC#N 40516093 KTJDJIDWUMRKFP-SECBINFHSA-N 212.318 1.644 30 40 BDEB CCOC1=CC(=O)c2ccccc2C1=O 21240 XRYOPZBKBPUTKS-UHFFFAOYSA-N 202.209 1.986 30 40 BDEB CCNc1nc(C#N)nc(N2CCCCC2)n1 33737 FHBNYMNIQNLJAA-UHFFFAOYSA-N 232.291 1.165 30 40 BDEB CN1CCC(NCc2ccc(C#N)cc2F)CC1 37267412 ZEJNOQLOMBGGTL-UHFFFAOYSA-N 247.317 1.881 30 40 BDEB Cn1cc[n+](CC(=O)c2cccs2)c1 12489670 CJUREJAQLNBWJX-UHFFFAOYSA-N 207.278 1.257 30 40 BDEB CC(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2 2410292 WIXILEXMHWKVLO-UHFFFAOYSA-N 241.314 1.978 30 40 BDEB N#Cc1cn(Cc2c(F)cccc2F)nn1 19615500 PVIAOIJYIQHKPL-UHFFFAOYSA-N 220.182 1.476 30 40 BDEB in-vitro CC(C)(C)OC(=O)N1CC[C@@H](CC=O)C1 71624407 XPZCYZRSVIZGRM-VIFPVBQESA-N 213.277 1.832 30 40 BDEB CN(C)/C=C\C(=O)c1ccc([N+](=O)[O-])cc1 33336663 LIOPOMJNIUNMRH-FPLPWBNLSA-N 220.228 1.853 30 40 BDEB C=CCn1nc(CCCC)c(C#N)c1N 225836735 TXQLNSXUYHTBQZ-UHFFFAOYSA-N 204.277 1.866 30 40 BDEB CO[C@@]1(C(O)=Nc2ccnnc2C)CCOC1 330024939 KDKARTNMOXQMNF-NSHDSACASA-N 237.259 1.179 30 40 BDEB N#C[C@@H]1CC[C@@H](NC[C@H](O)C2CCC2)C1 331944065 HVGHXPWAJRZZGY-JLLWLGSASA-N 208.305 1.429 30 40 BDEB N#CC1(N2C(=O)c3ccccc3C2=O)CCC1 96034453 AOMHWFZICCVJLJ-UHFFFAOYSA-N 226.235 1.729 30 40 BDEB N#C[C@H](c1ccccc1)[C@H]1N[C@H](C(=O)O)CS1 5575291 QTKKXJDUWHUMDJ-VWYCJHECSA-N 248.307 1.409 30 40 BDEB COc1cc(/C=C(\C(C)=O)[N+](=O)[O-])ccc1O 16138706 BSHJAMOPTIPPEH-WEVVVXLNSA-N 237.211 1.607 30 40 BDEB N#Cc1ccc(N2CCC[C@H]2C(=O)O)cc1 19867206 QXPDICRRGHNHKO-NSHDSACASA-N 216.240 1.612 30 40 BDEB CCO/C=N/Nc1ccc2nnc(Cl)n2n1 1560870 PCSWRJPXLQBQRO-BJMVGYQFSA-N 240.654 1.169 30 40 BDEB C#CCOCOCC#C[C@](C)(O)CCC=C 3161026 HUERSXDLAYMXME-CYBMUJFWSA-N 222.284 1.331 30 40 BDEB C/C(=N\NC(N)=S)c1ccc(C)c(C)c1 6488055 MMRXEGMXAFJIBQ-UKTHLTGXSA-N 221.329 1.861 30 40 BDEB COC(=O)/C=C1\C[C@H](C)C2=C(N1)SCC2=O 104223320 RZMDAJDYPOWCRZ-PDKRUMACSA-N 239.296 1.200 30 40 BDEB C[C@H](O)[C@@H]1CCCN(C[C@H](C#N)CCC#N)C1 89931779 VMDBIQVSEBIATQ-RWMBFGLXSA-N 235.331 1.523 30 40 BDEB CCc1nc(CC)n(C[C@H](C#N)CCC#N)n1 92197834 DHPPJNPBMCQFBX-JTQLQIEISA-N 231.303 1.846 30 40 BDEB CC[C@@]1(c2ccccc2)O[C@@H]1C(=O)OC 39209958 IVSSJPVCAUQOBE-PWSUYJOCSA-N 206.241 1.864 30 40 BDEB N#Cc1ccc(C(=O)NCC2CC2)cc1 19433796 BLENXEJWDNFWOF-UHFFFAOYSA-N 200.241 1.698 30 40 BDEB CCS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccccc1 218022400 HYOIDQCMWBUYOL-WOPDTQHZSA-N 235.308 1.727 30 40 BDEB C#Cc1cccc(NC(=O)c2cnn(C)c2C)c1 41637073 YVNRNYWDJCJNSD-UHFFFAOYSA-N 239.278 1.962 30 40 BDEB N#C[C@H](Cc1c[nH]c2cc(Cl)ccc12)C(N)=O 49545766 CPXDNIMEUWUPRU-ZETCQYMHSA-N 247.685 1.989 30 40 BDEB C=CCn1nc(-c2ccc([N+](=O)[O-])cc2)oc1=O 96484680 RBDPHFXWDSXUNR-UHFFFAOYSA-N 247.210 1.598 30 40 BDEB O=C1OCCN1N=Cc1ccccc1[N+](=O)[O-] 255004103 OHYXOGZWSSNLON-UHFFFAOYSA-N 235.199 1.381 30 40 BDEB C=CCCN1CCN(Cc2ccncc2)CC1 95981780 CZMXZABFXUIRHW-UHFFFAOYSA-N 231.343 1.775 30 40 BDEB N#Cc1cnn2cc(O)cc(Br)c12 606301664 UYWZRBUFZICZCU-UHFFFAOYSA-N 238.044 1.674 30 40 BDEB O=C1CS/C(=N/N=C/C=C/c2ccccc2)N1 13896877 OTYXXAFWZHSVEM-ZAUJTXRMSA-N 245.307 1.905 30 40 BDEB Brc1ccc(/C=N/n2cnnc2)o1 226810 LSUOXYSGQRVHMY-QDEBKDIKSA-N 241.048 1.516 30 40 BDEB CNC(=S)N/N=C/c1ccc(OC)cc1 172094 HJNLKUDDNXXLOP-KPKJPENVSA-N 223.301 1.123 30 40 BDEB C=CCN(C)Cc1cc(C(=O)OC)c(C)o1 53441948 FMFZTZPWSGCHOU-UHFFFAOYSA-N 223.272 1.992 30 40 BDEB N#CCc1cc2c(cc1[N+](=O)[O-])OCCO2 62152931 RNFLGJFCZKKBLM-UHFFFAOYSA-N 220.184 1.432 30 40 BDEB C#CCSc1[nH]c(=O)cc(C)c1C#N 13556768 SJNHFCUHNLZKET-UHFFFAOYSA-N 204.254 1.280 30 40 BDEB N#Cc1ccc(N[C@H]2CCC[C@@H]2C(N)=O)nc1 84425403 UIESJHZPKIHYMX-UWVGGRQHSA-N 230.271 1.019 30 40 BDEB C#CCN(C(=O)c1cc(C)n[nH]1)c1nccs1 78972510 QQYOVDNPUCFABN-UHFFFAOYSA-N 246.295 1.455 30 40 BDEB Cc1c(Cl)cccc1OCC(=O)NCC#N 75142339 OTAGOWUTEAAYPI-UHFFFAOYSA-N 238.674 1.667 30 40 BDEB C#CCSc1nc2oc(C)c(C)c2c(=O)[nH]1 36644071 LXUHIRYKWMCPIB-UHFFFAOYSA-N 234.280 1.858 30 40 BDEB N#C[C@H]1CN(Cc2ccccc2)CCCO1 199784623 PPQXXKABRQCAJX-ZDUSSCGKSA-N 216.284 1.801 30 40 BDEB C#CCOC(=O)c1cnc2c(cnn2C(C)C)c1 43051971 RCUVOWBIUPLZHA-UHFFFAOYSA-N 243.266 1.802 30 40 BDEB CCNC(=NCc1ccccc1COC)NCC 225528342 MBDRQFUTDNHRPF-UHFFFAOYSA-N 249.358 1.908 30 40 BDEB N#Cc1ccc(CN2CCC[C@H]2C(N)=O)cc1 20294746 DMBMIINACDEFKT-LBPRGKRZSA-N 229.283 1.008 30 40 BDEB C=CCNC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 15512218 DJTKATYOUWCYDG-NSHDSACASA-N 237.686 1.946 30 40 BDEB C/C=C\C=N/NC(=N)C(=N)N/N=C\C=C/C 17311070 RCNNYJZVPXSOTN-QIDXDWJQSA-N 220.280 1.244 30 40 BDEB CN(c1cc(C#N)ccn1)[C@@H]1CC[C@@]1(C)O 1776009533 SGDUANFRTWTPRX-ZYHUDNBSSA-N 217.272 1.303 30 40 BDEB C[C@H](O)C/N=C(/S)Nc1ccccc1 13544265 PPGYUMGMHBORBV-QMMMGPOBSA-N 210.302 1.765 30 40 BDEB CCc1[nH]c(=O)c(C#N)c2c1CCCC2 8674167 ASHPLLYTBYJWQS-UHFFFAOYSA-N 202.257 1.688 30 40 BDEB C=CC[N+]1(CC=C)C[C@@H](C)[C@H](O)C[C@@H]1C 4837174 HXYOEAIXJQKOJY-FRRDWIJNSA-N 210.341 1.964 30 40 BDEB COC(=O)[C@H]1C(O)=CC(=O)[C@H]2CCCC[C@H]21 4879607 MRQAPASIOWPHFB-VAOFZXAKSA-N 224.256 1.607 30 40 BDEB Cc1cccc(NC(=O)C[n+]2ccccc2)c1 4967386 FHWIHNSUPQLRHZ-UHFFFAOYSA-O 227.287 1.921 30 40 BDEB O=C(O)[C@H](C(Cl)=C(Cl)Cl)[N+](=O)[O-] 3122193 QSJYGHMBSMVVJR-REOHCLBHSA-N 234.422 1.602 30 40 BDEB N#Cc1cc([N+](=O)[O-])ccc1N1CC[C@@H](O)C1 61707425 MVBVVGACDLZNCU-SNVBAGLBSA-N 233.227 1.037 30 40 BDEB CN(CCC#N)C(=O)/C=C/c1ccco1 58306120 UXOHJNHQXNZERI-AATRIKPKSA-N 204.229 1.665 30 40 BDEB C=CCNC(=O)CN(C)Cc1ccc(C)o1 49091190 CPDFZRUAWXWTPU-UHFFFAOYSA-N 222.288 1.322 30 40 BDEB CC(C)(C)OC(=O)[C@@H]1CCN[C@@H](C#N)C1 39583283 VJOOKFRIALMVBT-RKDXNWHRSA-N 210.277 1.220 30 40 BDEB N#Cc1cnn(-c2nncc3ccccc23)c1N 4771380 XSIJASGBWHECMP-UHFFFAOYSA-N 236.238 1.269 30 40 BDEB C=CCC[C@H](O)CN1CCC[C@@H]1C(C)(C)O 110698829 ZQPBUUQXJBQKMX-NWDGAFQWSA-N 227.348 1.549 30 40 BDEB CC[C@@H](C#N)NC(=O)COc1ccccc1F 69367889 SINLTPOCMQDCAY-VIFPVBQESA-N 236.246 1.623 30 40 BDEB CC#CCOc1ccc(Cl)cc1C(N)=O 97599440 LXIAHCFUSPKVEP-UHFFFAOYSA-N 223.659 1.841 30 40 BDEB N#CCOc1ccc2nc3n(c(=O)c2c1)CCC3 79188605 ADSGVGIIJPHTNU-UHFFFAOYSA-N 241.250 1.245 30 40 BDEB biogenic C=CCOc1cc(C(=O)O)cc2c1CCO2 218820821 UQKNCSZWOQYWEB-UHFFFAOYSA-N 220.224 1.885 30 40 BDEB C=C[C@@H]1CCC[S@@+]1CC(=O)OCC 5707016 CHEHJYGTGGYZQS-RNCFNFMXSA-N 201.311 1.516 30 40 BDEB N#Cc1ccc(CN[C@@H]2CC[C@H]2O)c(F)c1 335286572 WDLWYBNOUZWDJZ-VXGBXAGGSA-N 220.247 1.310 30 40 BDEB COc1cccc(/C=N\C(C)(C)CO)c1 100523456 ZDPJAMDAYYGPHL-JYRVWZFOSA-N 207.273 1.885 30 40 BDEB N#CCCN(CCC#N)Cc1nccs1 89941055 JCVZTDBHRXLHBG-UHFFFAOYSA-N 220.301 1.772 30 40 BDEB CN[C@@H]1CCCN(Cc2ccccc2C#N)C1 53204032 WPQASXRQIKYPJD-CQSZACIVSA-N 229.327 1.742 30 40 BDEB N#Cc1ccc(NN=C2C(=O)CCC2=O)cc1 108384340 UVCWRKCKKBTVHW-UHFFFAOYSA-N 227.223 1.258 30 40 BDEB COc1ccc([C@@H](C#N)C=O)cc1OC 3209338 FNPUMVINNQFVCE-VIFPVBQESA-N 205.213 1.510 30 40 BDEB CC(C)(C#N)N(O)/C=C/[N+](=O)C(C)(C)C#N 5669158 YSAYOFRERIKGBE-AATRIKPKSA-N 223.256 1.532 30 40 BDEB COc1cc(C(=O)NCC#N)ccc1OC(C)C 69454199 BSVURCJYPJWXGY-UHFFFAOYSA-N 248.282 1.736 30 40 BDEB CCCN/C(=N\C)NCc1cccs1 72283465 LZNQPKXGZMAJGG-UHFFFAOYSA-N 211.334 1.823 30 40 BDEB N#Cc1cn(C2CC2)c(=O)n(CC2CCC2)c1=O 95403412 GNACUSAJTUGSPL-UHFFFAOYSA-N 245.282 1.017 30 40 BDEB CCC1(C/N=C(\N)N2CCCCC2)CC1 95964099 KGOXDAYFKFMYHY-UHFFFAOYSA-N 209.337 1.977 30 40 BDEB C#Cc1cc(N2CCOCC2)c2nonc2c1 66091783 SWVZCRNKUNBPLX-UHFFFAOYSA-N 229.239 1.041 30 40 BDEB CCc1cc(C)ccc1S(=O)(=O)OC(N)=O 230483845 ZYDJMXQVDKGBBC-UHFFFAOYSA-N 243.284 1.341 30 40 BDEB C[C@@H](O)[C@H]1CCN(Cc2ccccc2C#N)C1 95993814 ZYKZEXTWTOMJBH-YPMHNXCESA-N 230.311 1.761 30 40 BDEB Cc1nc2ccc(COS(C)(=O)=O)cc2o1 725384915 ATDUVPCOSYMWKV-UHFFFAOYSA-N 241.268 1.612 30 40 BDEB Cc1cc2ccccc2n1CC(=O)N(C)CC#N 69560028 XLQQSNGZCYRGES-UHFFFAOYSA-N 241.294 1.932 30 40 BDEB C#CCNC(=O)NC[C@H](C)Oc1ccc(C)cc1 96431314 ASQTVXWPHYBOTE-LBPRGKRZSA-N 246.310 1.695 30 40 BDEB C/C(=N\O)c1c(O)c2ccccc2n(C)c1=O 133633 BJRIQVPVLCNYSX-NTUHNPAUSA-N 232.239 1.442 30 40 BDEB COC(=O)/C=N/Nc1ccccc1NC(C)=O 16321566 FMXSRHMJXJOPKO-KPKJPENVSA-N 235.243 1.216 30 40 BDEB CC(=O)C1=C(O)/C(=C/c2ccccc2)OC1=O 17105772 YWLJVGQCUNWGMU-YFHOEESVSA-N 230.219 1.985 30 40 BDEB CNc1nc(C)c([N+](=O)[O-])c(C)c1C#N 19315310 OSCPQIFJZOCJIM-UHFFFAOYSA-N 206.205 1.520 30 40 BDEB COc1cc(C[C@H](C#N)C(=O)O)ccc1O 19730261 YXGZHSGJNOXNQK-MRVPVSSYSA-N 221.212 1.168 30 40 BDEB COCOc1ccc(CC=O)cc1OCOC 200401392 ZGKAXBLNUXIUAZ-UHFFFAOYSA-N 240.255 1.393 30 40 BDEB in-vitro COc1ccc(-c2noc(N)c2C#N)cc1OC 11851115 HJQDWIAZZZVMTE-UHFFFAOYSA-N 245.238 1.813 30 40 BDEB CC1=CC(=O)C(Br)=C/C1=N/O 100252319 WUIIEPJMEOMLOU-TWGQIWQCSA-N 216.034 1.624 30 40 BDEB COCCN(CCOC)Cc1cccc(C#N)c1 31945961 ZVAAKMBXUQMFSK-UHFFFAOYSA-N 248.326 1.653 30 40 BDEB COC(=O)CSc1nc(O)cc(C)c1C#N 4786249 HJFNKRXIIJQZII-UHFFFAOYSA-N 238.268 1.232 30 40 BDEB C#CCN(C)Cc1cnn(-c2ccccc2)c1 52917251 SDSGJMLHIXXOCU-UHFFFAOYSA-N 225.295 1.937 30 40 BDEB C=CCOCCOCC[C@H]1CCCCN1 42772089 MEGXHGMYHLTZOF-GFCCVEGCSA-N 213.321 1.738 30 40 BDEB C=CCNC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 100700498 WKPCBKKBPSJRCN-CHWSQXEVSA-N 237.299 1.411 30 40 BDEB COC(=O)c1cc(F)c(C#N)nc1Cl 115861448 TVGXOKZASWYVAY-UHFFFAOYSA-N 214.583 1.532 30 40 BDEB C=CCNc1ccc2nonc2c1[N+](=O)[O-] 4093882 AEUFIFMKJHUXJV-UHFFFAOYSA-N 220.188 1.729 30 40 BDEB N#CCN1CCOc2ccccc2C1=O 4107903 KAOJUNIMXUWNHP-UHFFFAOYSA-N 202.213 1.045 30 40 BDEB N#Cc1c([N+](=O)[O-])ccc(C(=O)O)c1[N+](=O)[O-] 65336748 PAQNTWFJEWOKAE-UHFFFAOYSA-N 237.127 1.073 30 40 BDEB CSc1nc(=O)n2ccccc2c1C#N 14181855 DZZHAUWZHGUEJF-UHFFFAOYSA-N 217.253 1.288 30 40 BDEB C#CCNC(=O)N(C)[C@@H](C)CSC 77537065 KBHQFHCXLMBBOI-QMMMGPOBSA-N 200.307 1.013 30 40 BDEB N#Cc1ccc(N2CCO[C@H](C#N)C2)cc1Cl 78882383 KIIVUFCGKRKKNR-LLVKDONJSA-N 247.685 1.940 30 40 BDEB CN(C)C1CCN(c2cc(C#N)ccn2)CC1 36192387 ISHLFCWIOJTQRJ-UHFFFAOYSA-N 230.315 1.484 30 40 BDEB C=CCC[C@H](CC(N)=O)NC(=O)OC(C)(C)C 72481998 KXTFLVRAKOONSS-SECBINFHSA-N 242.319 1.721 30 40 BDEB N#Cc1ccc(N2CCOCC2=O)cc1Cl 228952516 FTLBHSXPWKQRMC-UHFFFAOYSA-N 236.658 1.575 30 40 BDEB CNc1nn(-c2cccc(OC)c2)nc1C#N 256048280 RXTAYWPJSGWWDQ-UHFFFAOYSA-N 229.243 1.189 30 40 BDEB N#Cc1cccnc1O[C@H]1CN2CCC1CC2 259375032 GUIWPLXZOSOKFN-LBPRGKRZSA-N 229.283 1.426 30 40 BDEB C[C@@]1(c2ccc(S(C)(=O)=O)cc2)CO1 55032373 YIMSGCFJKTYQIM-JTQLQIEISA-N 212.270 1.336 30 40 BDEB in-vitro O/N=C(\Cn1cccn1)c1ccccc1 102076945 JCFGIQDGEVEYRN-ACCUITESSA-N 201.229 1.762 30 40 BDEB CN(C)/N=C/c1ccc([N+](C)(C)C)cc1 1761496 VWAICDVDXZSRPZ-JLHYYAGUSA-N 206.313 1.779 30 40 BDEB C=CCOc1ccc([N+](=O)[O-])cc1C=O 6856085 IVJQJFJZGVMJRH-UHFFFAOYSA-N 207.185 1.972 30 40 BDEB OCCS[C@@H]1/C(=N\O)[C@@H]2CC[C@@H]1C2 100965129 OWUZQZONRSDLRJ-NFCFECBUSA-N 201.291 1.341 30 40 BDEB C=CCO[C@H](C)C(=O)N1CCC(C#N)CC1 61584186 YYBPKVVXOAKWTB-SNVBAGLBSA-N 222.288 1.340 30 40 BDEB C=C1CCC(COS(C)(=O)=O)CC1 52507757 ZLQYYUDSHSVJDO-UHFFFAOYSA-N 204.291 1.709 30 40 BDEB C/C(O)=C1\C(=O)CN(c2ccccc2)C1=O 100611725 MLZRCZFPISCXEP-FLIBITNWSA-N 217.224 1.434 30 40 BDEB N#CCn1cnc2ccc(Cl)cc2c1=O 5253732 LYHUPOCLTKODBD-UHFFFAOYSA-N 219.631 1.573 30 40 BDEB CO/N=C1\C[C@@H](C(=O)O)Oc2ccc(F)cc21 217604594 VPZFNIFMPOBBQL-XNFYSYIQSA-N 239.202 1.412 30 40 BDEB CN(/C(N)=N/CCOC1CCCC1)C1CC1 181466747 RYILINQOSPVLAR-UHFFFAOYSA-N 225.336 1.355 30 40 BDEB C=CCSC(=S)NN1CCCC1 2504799 QFOHDDHMXMSWES-UHFFFAOYSA-N 202.348 1.791 30 40 BDEB N#Cc1ccccc1OCCN1CCC[C@@H](O)C1 42371546 BSJWHGPDMBRURF-CYBMUJFWSA-N 246.310 1.394 30 40 BDEB O=C(C=C1NCCN1)c1ccc(Cl)cc1 1616509 QGRQCFXTNVRQCI-UHFFFAOYSA-N 222.675 1.557 30 40 BDEB COc1ccc(NC(C)=O)cc1N[C@@H](C)C#N 8394582 PVSRAIYWMVMBCC-QMMMGPOBSA-N 233.271 1.978 30 40 BDEB CCN1CCN(c2ccc(C#N)cc2N)CC1 22124389 FNLINNYEFXVQTK-UHFFFAOYSA-N 230.315 1.282 30 40 BDEB CO[C@H](C)/C(O)=N/S(=O)(=O)C1CCCCC1 49514027 SWESXUNZUPAEFI-MRVPVSSYSA-N 249.332 1.640 30 40 BDEB C[C@@H]([C@H](O)c1ccccc1)N(C)CC#N 24984230 HNYFAXKSWRDTSJ-JQWIXIFHSA-N 204.273 1.564 30 40 BDEB biogenic C=CCN(CC1CC1)C(=O)c1cc(OC)no1 97108272 LDNVNLPTYYFMRI-UHFFFAOYSA-N 236.271 1.721 30 40 BDEB Cc1[nH]ncc1C(=O)Nc1cc(C#N)ccc1O 75093114 BJWVDWSVEUOPIG-UHFFFAOYSA-N 242.238 1.548 30 40 BDEB CSc1nc2c(C#N)c(C)nn2c(N)c1C#N 215882215 MEKSSXHYGLIUDW-UHFFFAOYSA-N 244.283 1.085 30 40 BDEB O=CCc1cc([N+](=O)[O-])cnc1Cl 49581966 AEKBLEAODULDIY-UHFFFAOYSA-N 200.581 1.385 30 40 BDEB N#Cc1cc(O)c(N)cc1C(F)(F)F 40437576 GCZQFHANUVAPCO-UHFFFAOYSA-N 202.135 1.865 30 40 BDEB Cc1nc(NN)c(C#N)c(C)c1Br 199795152 WBZNAEWZEYZMKT-UHFFFAOYSA-N 241.092 1.618 30 40 BDEB C#C[C@@H](C)ON1C(=O)c2ccccc2C1=O 1555785 CQFZBQKDRBGMDJ-MRVPVSSYSA-N 215.208 1.236 30 40 BDEB N#Cc1c(-c2ccccc2[N+](=O)[O-])noc1N 11851121 OMCNOMKFHFVEBA-UHFFFAOYSA-N 230.183 1.704 30 40 BDEB CCOc1cc(C(=O)O)ccc1OCC#N 19509167 HUGALMDLNXDLCC-UHFFFAOYSA-N 221.212 1.686 30 40 BDEB C=CCOC[C@H](O)CN(C)Cc1ccccc1 1252451368 PZRTYZZNTHHHCI-CQSZACIVSA-N 235.327 1.682 30 40 BDEB C=CCn1ccn(-c2ccc(F)cc2)c(=O)c1=O 22726071 NXPQFRQUXPUJMR-UHFFFAOYSA-N 246.241 1.324 30 40 BDEB O=C(NO)c1cc2ccccc2cc1O 28099433 BVXHPRFAVBFDIA-UHFFFAOYSA-N 203.197 1.664 30 40 BDEB in-vitro C=CCNC(=O)[C@@H](C)Nc1ccc(F)cc1 20312848 IQCQHIFWXRMDHC-SECBINFHSA-N 222.263 1.928 30 40 BDEB CCc1n[nH]c(Sc2ccc(C#N)cc2N)n1 70462325 MMNGZXKIIGEEMN-UHFFFAOYSA-N 245.311 1.972 30 40 BDEB N#Cc1nnc2cc(-c3ccccc3)nn2c1N 1020743 VJVUHWYGJAZJGR-UHFFFAOYSA-N 236.238 1.245 30 40 BDEB C#C[C@]1(O)C[C@H](C)NC[C@]1(C)CCC#N 4340203 GLAUMXWUXMHJQQ-SRVKXCTJSA-N 206.289 1.043 30 40 BDEB C#CCNC(=O)c1ccc(-n2ccnc2)cc1 12535470 FAIXOWMIWJOGJN-UHFFFAOYSA-N 225.251 1.235 30 40 BDEB N#Cc1nccnc1N[C@@H]1C[C@H]2CC[C@H]1O2 108104760 AEDQGHPHGHKGTP-NQMVMOMDSA-N 216.244 1.080 30 40 BDEB N#CCSc1nnc(N2CCCC2)n1C1CC1 58061260 IULDGQWZTLZSLY-UHFFFAOYSA-N 249.343 1.829 30 40 BDEB CC1(C)CCc2cc(C#N)c(=O)[nH]c2C1 72226811 KZAUZCBKNMGRDA-UHFFFAOYSA-N 202.257 1.761 30 40 BDEB O=C(O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 34797461 XBGYVGSMVMQCQH-AATRIKPKSA-N 221.168 1.418 30 40 BDEB CS(=O)(=O)OCc1ccc(F)cc1Cl 34557373 DSCSCSPBIGHMIX-UHFFFAOYSA-N 238.667 1.955 30 40 BDEB Clc1ccc(C#CC2CCNCC2)nn1 96509831 JWCDQEBNFRBMQI-UHFFFAOYSA-N 221.691 1.481 30 40 BDEB C=C(C)COC(=O)c1csc(NC)n1 84670845 QHTOFFXZSJXBRP-UHFFFAOYSA-N 212.274 1.918 30 40 BDEB CN(C)/C=N/C1CC(C)(C)NC(C)(C)C1 5065309 HCEHWAJHWRXUPR-UKTHLTGXSA-N 211.353 1.886 30 40 BDEB C[C@@H]([C@@H](O)c1ccccc1)N(C)CC#N 16029164 HNYFAXKSWRDTSJ-CMPLNLGQSA-N 204.273 1.564 30 40 BDEB biogenic CNC(=CC(=O)c1ccccc1C)NC 100648513 JCOICJXAKUQCAM-UHFFFAOYSA-N 204.273 1.458 30 40 BDEB in-vitro NC(=S)N/N=C/c1nccc2ccsc12 6599344 ZQIGABSQCRGDKJ-LFYBBSHMSA-N 236.325 1.463 30 40 BDEB C/C=C/C=N\NS(=O)(=O)c1ccc(C)cc1 8628475 BSYZKYOLBSIPQB-KLGBCXIOSA-N 238.312 1.835 30 40 BDEB C[C@@H]1COCCN1CCOc1cccc(C#N)c1 35775889 NMBGWPJIMBSNNB-GFCCVEGCSA-N 246.310 1.658 30 40 BDEB N#Cc1ccc(CNC(=O)C2CCOCC2)cc1 58690629 GDAABOMUKNNOJC-UHFFFAOYSA-N 244.294 1.601 30 40 BDEB N#CCc1ccc(NC(=O)NCCCO)cc1 65611645 GXYPPPDOMGORTF-UHFFFAOYSA-N 233.271 1.257 30 40 BDEB N#C[C@@H]1[C@H](c2ccccc2Cl)[C@]1(C#N)C(N)=O 15080296 CXCXLJFSNLWSFV-UBHAPETDSA-N 245.669 1.572 30 40 BDEB CCCCNC(=O)[C@@H](C#N)c1nc(C)cc(C)n1 89954733 YJGQOTRDCMBXLG-NSHDSACASA-N 246.314 1.617 30 40 BDEB O=c1[nH]ncc(NN=C2CCCC2)c1Cl 17002719 DQCCMMYVLPQBCB-UHFFFAOYSA-N 226.667 1.765 30 40 BDEB N#Cc1cnn(Cc2cccc(F)c2)c1N 70824094 TWZGFDNJBUERSL-UHFFFAOYSA-N 216.219 1.524 30 40 BDEB CCCCn1c(C#N)cc(N)c1OCCOC 225875770 YNCAVPQGUMIUOY-UHFFFAOYSA-N 237.303 1.767 30 40 BDEB C/N=C(/NC)N(C)Cc1ccc(F)cc1 225388156 JIIJMQWMBSQQOM-UHFFFAOYSA-N 209.268 1.463 30 40 BDEB O=C(CSc1ccccc1)NC[C@H]1CO1 95096893 FBADGYILXLZABR-VIFPVBQESA-N 223.297 1.294 30 40 BDEB COc1ccc(N[C@]2(C#N)CCOC2)cc1 70971166 PUVIBCXFHNYCMW-LBPRGKRZSA-N 218.256 1.790 30 40 BDEB in-vitro CCOC(=O)/C(C#N)=N/Nc1ccc(C#N)cc1 5795513 VNKBIXLEZIYADG-LFIBNONCSA-N 242.238 1.413 30 40 BDEB COC(=O)[C@@H]1C(O)=CC(=O)[C@H]2CCCC[C@H]21 4879608 MRQAPASIOWPHFB-RNSXUZJQSA-N 224.256 1.607 30 40 BDEB C=CCNc1nc(Cl)nc(N(C)C)n1 4917684 NEKXSUWNKQLIRQ-UHFFFAOYSA-N 213.672 1.189 30 40 BDEB CC[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1 6314676 RKKMJBLFYQSXQJ-SECBINFHSA-N 238.312 1.635 30 40 BDEB COCC(=O)Nc1ccc(OCC#N)cc1 8189977 WCRNWQZCLNMTCM-UHFFFAOYSA-N 220.228 1.174 30 40 BDEB N#CCNC(=O)c1ccc(C(F)(F)F)nc1 22996690 UZRXDWJOQHGEBR-UHFFFAOYSA-N 229.161 1.354 30 40 BDEB COS(=O)(=O)[C@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 100967329 TWBPWUDAISZTLC-SOCHQFKDSA-N 246.328 1.356 30 40 BDEB C=CCN(CC(N)=O)Cc1ccccc1 45796717 ODRYSDSURWQILB-UHFFFAOYSA-N 204.273 1.160 30 40 BDEB Cc1ccc(C(=O)CC#N)cc1[N+](=O)[O-] 19486219 JTCWLEYXMQKFQI-UHFFFAOYSA-N 204.185 2.000 30 40 BDEB C=CC[C@H](C)[C@@H](C)N1C[C@@H](O)C[C@H]1C(=O)OC 97084410 OYUOCBIJPCJSRR-USZNOCQGSA-N 241.331 1.195 30 40 BDEB C=CC/N=C(\NCc1cc(C)no1)NC1CC1 71804102 QNROPSDDVMPKIM-UHFFFAOYSA-N 234.303 1.367 30 40 BDEB C=CCNC(=O)NC[C@H](C)CC1(C)OCCO1 75110039 FIEMXKYCIVAOKB-SNVBAGLBSA-N 242.319 1.261 30 40 BDEB N#C[C@]1(NCc2ccccc2)CN2CCC1CC2 34182489 OIWKLVVIQTWRJM-HNNXBMFYSA-N 241.338 1.764 30 40 BDEB CCOCCNCc1ccc(C#N)cc1 36228750 QPTVQBNWKMEWAS-UHFFFAOYSA-N 204.273 1.684 30 40 BDEB O=C[C@@H]1C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217942917 QNJGACZLCNBSFP-OIBJUYFYSA-N 244.699 1.701 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(F)cc1 225667066 YCJDXPGCZSMHED-GMTAPVOTSA-N 242.271 1.151 30 40 BDEB C=CCNC(=O)CCc1c(OC)cccc1OC 225993665 ZQGVNMOAJXPOKU-UHFFFAOYSA-N 249.310 1.939 30 40 BDEB CC(=O)N1c2ccccc2[C@@H]2O[C@@H]2[C@H]1C 196286064 HUYBYZOPWRMUER-HFKOZYHYSA-N 203.241 1.882 30 40 BDEB CC(C)(C#N)C(=O)NCCNc1ccccc1 96436731 IDQBDYMQLIMJML-UHFFFAOYSA-N 231.299 1.764 30 40 BDEB O=C(NC[C@H]1CO1)c1ccn(C2CCCC2)n1 95096807 CQQPUDUTNOVGMS-JTQLQIEISA-N 235.287 1.127 30 40 BDEB N#CC1(NC(=O)Cn2ccnc2)CCCCCC1 49067131 QNIBASXLTQNVME-UHFFFAOYSA-N 246.314 1.616 30 40 BDEB C=C(Br)CN(C)Cc1ncnn1C 80658597 GSYHLUYVWMMASP-UHFFFAOYSA-N 245.124 1.156 30 40 BDEB N#Cc1cc([N+](=O)[O-])ccc1SCC(=O)O 16385683 BGRJRMQXABEJAZ-UHFFFAOYSA-N 238.224 1.643 30 40 BDEB C/C(=N/NC(=S)N(C)C)c1cccc(C)n1 5706969 UAPYFZZDLZAORZ-LCYFTJDESA-N 236.344 1.550 30 40 BDEB CN(C)/N=C\C=C1\N=C(c2ccccc2)OC1=O 17128315 OWHKJWZRPQQUBC-GZESYCOQSA-N 243.266 1.421 30 40 BDEB O/N=C1/CCCCCC[C@@H]1N1CCOCC1 19597552 RCEGYXUOMPFTOL-KLDSGFLGSA-N 226.320 1.872 30 40 BDEB C=CC(=O)N(CC#N)Cc1ccccc1 38100656 PKUNHESQOWXHHG-UHFFFAOYSA-N 200.241 1.725 30 40 BDEB C=CCN1CCC[C@@]12CCCN(C(C)=O)C2 2055773068 RCTSOLIBRWQECZ-CYBMUJFWSA-N 222.332 1.649 30 40 BDEB CC(=O)C1=C(O)/C(=C/c2ccccc2)NC1=O 4771978 MFLUAQHOSAZYSB-YFHOEESVSA-N 229.235 1.558 30 40 BDEB COc1ccc(C(=O)C=C2NCCCN2)cc1 1616513 AVYJYBNDOZBQJG-UHFFFAOYSA-N 232.283 1.302 30 40 BDEB C=CCN1CC[C@@H]2[C@H]1CCN2c1ncc(F)cn1 306138231 RSUKHAWZLPZCOT-VXGBXAGGSA-N 248.305 1.455 30 40 BDEB CC[C@@H](C)/C(O)=N/S(=O)(=O)N1CCCC1 48869442 GWZXHKQMRZHGKF-MRVPVSSYSA-N 234.321 1.330 30 40 BDEB Cc1ccc(-n2ncc(C#N)c2N)cc1C 8550808 BVUVHYIUSUFXGH-UHFFFAOYSA-N 212.256 1.943 30 40 BDEB CC1(C)[C@]2(C(=O)NO)CC[C@]1(C)[C@@H](O)C2 217593038 ICEUUZZLXOWAFH-WHGOUJPWSA-N 213.277 1.069 30 40 BDEB COC(=O)CCC(=O)c1cccc(C#N)c1 43368558 LQAJBHKEGIWOQD-UHFFFAOYSA-N 217.224 1.694 30 40 BDEB C#C[C@@H](C)OC(=O)c1cc(-n2cccn2)ccn1 96442457 DMUQWPIFQQQRNN-SNVBAGLBSA-N 241.250 1.446 30 40 BDEB Cn1cc(/C=C2\Oc3cc(O)ccc3C2=O)cn1 14180206 FGYDWSULFJDYKH-QCDXTXTGSA-N 242.234 1.742 30 40 BDEB CCOC(=O)/C(Cc1ccccc1)=N\O 14619979 QGTGTZUULIEJAP-BENRWUELSA-N 207.229 1.622 30 40 BDEB CN(C)C(=NCCc1ccsc1)N(C)C 252497997 QTNLCKJXQUPOPP-UHFFFAOYSA-N 225.361 1.770 30 40 BDEB C=CCSC1=NN/C(=C2\C=CC=N2)O1 9579398 GRQKRXJLIVKFPV-FPLPWBNLSA-N 207.258 1.606 30 40 BDEB O=C(CO)N(O)c1ccc(Cl)cc1 1571808 TUMDEZCDLZJWKZ-UHFFFAOYSA-N 201.609 1.055 30 40 BDEB N#Cc1cc(Br)ccc1OCCO 2510693 FTGRDGWXCCAEKC-UHFFFAOYSA-N 242.072 1.692 30 40 BDEB C[C@@H](CC#CCN1CCOCC1)OCCC#N 22065039 AAFUEGLNUSDCRU-ZDUSSCGKSA-N 236.315 1.031 30 40 BDEB C=CCn1c(=O)c([N+](=O)[O-])c(O)c2ccccc21 100872342 CYQPNPVHYNYIBZ-UHFFFAOYSA-N 246.222 1.801 30 40 BDEB CC(C)(C)NC(=O)COc1ccc(C#N)cc1 3308470 KEFRWAXIJBCYIP-UHFFFAOYSA-N 232.283 1.852 30 40 BDEB Cc1cccc(NC(=O)CSCC#N)n1 48782688 ISIKVPRMLNKSFN-UHFFFAOYSA-N 221.285 1.585 30 40 BDEB C=CCc1ccc2c(c1OCCNC)OCCO2 4024385 GXPKMMWMYSZDGH-UHFFFAOYSA-N 249.310 1.785 30 40 BDEB biogenic CC(C)c1cc(C(=O)N(CC#N)C(C)C)n(C)n1 84622446 LFKHPXHLVJNGIV-UHFFFAOYSA-N 248.330 1.918 30 40 BDEB C#CCNC(=O)N[C@@H]1CCCC[C@@H]1n1cccn1 74804520 YQPZRWNOBPDYQA-NEPJUHHUSA-N 246.314 1.299 30 40 BDEB CCOC(=O)C1=NN(c2ccccc2)[C@@H](C#N)C1 20281679 ZZICNVQVMFXDEA-LLVKDONJSA-N 243.266 1.708 30 40 BDEB CCn1cc(I)c(C#N)n1 72339204 UGTVECHZGHORFN-UHFFFAOYSA-N 247.039 1.379 30 40 BDEB C=C(Br)CCC(=O)N(C)OC 228963579 MLXIWBLEOSMHLW-UHFFFAOYSA-N 222.082 1.695 30 40 BDEB Cc1c(NC2=NCCN2)cc(C#N)c2[nH]cnc12 7623 GONXJTJRZCPBLD-UHFFFAOYSA-N 240.270 1.114 30 40 BDEB C=CCN[C@H]1CCN(C(=O)OC(C)(C)C)C1 95628566 BASDAUCXSBFIQQ-JTQLQIEISA-N 226.320 1.771 30 40 BDEB NC=C1C(=O)CC(c2ccccc2)CC1=O 100914585 ZNCDJQSJBIBFKG-UHFFFAOYSA-N 215.252 1.545 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)N1CCNC1=O 952985981 DWKWKFOPMUPJQP-AOOOYVTPSA-N 235.287 1.315 30 40 BDEB COC[C@H](C)NCc1ccc(C#N)cc1 19904719 WJWUYNYTPXVODQ-JTQLQIEISA-N 204.273 1.683 30 40 BDEB N#Cc1ccccc1-c1cc(CO)on1 35323301 FRFPFNMSPHBZBX-UHFFFAOYSA-N 200.197 1.706 30 40 BDEB in-vitro N#Cc1ccnc(N2C[C@@H]3CCC[C@]3(CO)C2)c1 599174638 WPOFWQALAGDPHI-GXTWGEPZSA-N 243.310 1.552 30 40 BDEB CN/C(C)=C1\C(=O)O[C@H](c2ccccc2)C1=O 101425175 RRVMNUOFVYRNOZ-VPUINMBXSA-N 231.251 1.347 30 40 BDEB CC#CC#C/C(=C/C=C\C(=O)OC)SC 8648886 WADRMWXNCVHUHQ-HDEMWOFXSA-N 220.293 1.989 30 40 BDEB O/N=C(\c1ccco1)[C@@H](O)c1ccco1 104338768 IBNMNXJQIJQANW-SPQRFVMMSA-N 207.185 1.785 30 40 BDEB N#Cc1nccnc1Oc1ccc(N)cc1 54378429 BEUITBKNOPPNMH-UHFFFAOYSA-N 212.212 1.723 30 40 BDEB in-vitro C=C1C(C)(C)[C@@]2(C(=O)O)CC[C@@]1(C(=O)O)C2 100837920 MMVKKAPDVJOVCX-NEPJUHHUSA-N 224.256 1.908 30 40 BDEB CNC(=O)[C@@H](C#N)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 106867712 FLQDCYLJGYVADM-MMWGEVLESA-N 234.299 1.268 30 40 BDEB Cn1c(SCC#CCO)nc2ccccc21 4676446 PUVCCNOXSBHDKA-UHFFFAOYSA-N 232.308 1.661 30 40 BDEB Cc1cc(C)cc(C(=O)NCC(=O)OCC#N)c1 7783565 ZIQIXRMMOLFCJP-UHFFFAOYSA-N 246.266 1.100 30 40 BDEB CCCCCn1c(=O)c(C#N)cn(C2CC2)c1=O 77902862 QWJIBKOUAGHJJR-UHFFFAOYSA-N 247.298 1.407 30 40 BDEB N#Cc1ccc(NC(=O)Cn2cccn2)cc1 19847057 DLCCPLPOXPOVHC-UHFFFAOYSA-N 226.239 1.393 30 40 BDEB C#CCN(Cc1ccco1)C[C@H](O)COCC 71904871 UEDLMWFWGKUILI-LBPRGKRZSA-N 237.299 1.112 30 40 BDEB C#CCn1nc(C)c([C@H](C)C(=O)OC)c1C 97144624 KRKPVWXXNRBUJV-QMMMGPOBSA-N 220.272 1.410 30 40 BDEB CCc1noc(C)c1C(=O)N[C@H](C)C#N 79297870 FEABIJIYVBRPQR-ZCFIWIBFSA-N 207.233 1.187 30 40 BDEB C=C(C)CNC1(C(=O)NCC2CC2)CCCC1 85936520 XNBAUCLQTJUOGD-UHFFFAOYSA-N 236.359 1.991 30 40 BDEB CCOCCn1c(C#N)cc(N)c1N1CCCC1 225864987 KHBLQHRYRZKJGY-UHFFFAOYSA-N 248.330 1.579 30 40 BDEB C/N=C(\NC)NCc1sc(C)nc1C 97212641 UZTLJAGCPWOFQN-UHFFFAOYSA-N 212.322 1.055 30 40 BDEB Cc1cc(C#N)ccc1N1CCCC1=O 146075320 UREKXLKLQHAGIT-UHFFFAOYSA-N 200.241 1.994 30 40 BDEB C=CC/N=C(/O)NCCc1c[nH]c2ncccc12 330032253 JZZYNZODNYCSMI-UHFFFAOYSA-N 244.298 1.795 30 40 BDEB CCCCCCCCCC/N=C(/N)NC(=N)N 1653025 HWEQLUZIUMZTIC-UHFFFAOYSA-N 241.383 1.925 30 40 BDEB C/C(=N/Nc1nc(C)cc(=O)[nH]1)c1ccccc1 16740083 ILVARVRUCBNNJR-YBEGLDIGSA-N 242.282 1.914 30 40 BDEB CO/C(O)=N/c1nnc(-c2ccco2)s1 16956128 JIRHDKMEABUZSL-UHFFFAOYSA-N 225.229 1.990 30 40 BDEB CCOC(=O)/C(=N/Nc1cccc(C)c1)C(C)=O 100399697 BPIJFILXSPNJSS-NTCAYCPXSA-N 248.282 1.915 30 40 BDEB COc1ccc(C)cc1C(=O)/C=C(\O)C(=O)O 106679650 GWZKGPADUMRISB-POHAHGRESA-N 236.223 1.713 30 40 BDEB C=CCN(C)CC1CCN(C[C@H](C)O)CC1 69897173 ZBVGSKNCZXQWTK-LBPRGKRZSA-N 226.364 1.197 30 40 BDEB C=CCC1(N(CCO)Cc2ccccc2)COC1 306145479 GODHKWJVOBFESY-UHFFFAOYSA-N 247.338 1.826 30 40 BDEB N#Cc1cccc(CN2CCOCC2)c1 19473786 GSVNKQLSALKJHW-UHFFFAOYSA-N 202.257 1.390 30 40 BDEB in-vitro C#Cc1cccc(NC(=O)c2cnccn2)c1 15554348 PVMLZZZKAJYKMO-UHFFFAOYSA-N 223.235 1.710 30 40 BDEB CN1CCc2nc(SCC#N)c(C#N)cc2C1 19889393 FVLPADBVTJBARI-UHFFFAOYSA-N 244.323 1.557 30 40 BDEB CC/N=C(/NCCCn1cccn1)N1CCCC1 72271890 FSXGQXWFMNZKLU-UHFFFAOYSA-N 249.362 1.335 30 40 BDEB CC1(C)OB(c2cc3n(n2)CCCC3)OC1(C)C 307288090 WMMWEFONFGNWTC-UHFFFAOYSA-N 248.135 1.519 30 40 BDEB N#Cc1ccc(-c2ccsc2)[nH]c1=O 36364822 MCKRJEQIDCIFCE-UHFFFAOYSA-N 202.238 1.975 30 40 BDEB CCN1CCN(c2ccc(C#N)c(C)n2)CC1 72224666 SAVNRZXMJSPDMB-UHFFFAOYSA-N 230.315 1.404 30 40 BDEB CC(C)O[C@@H]1C[C@H](/N=C(\N)N(C)C)C1(C)C 195565310 LDXRDZQXWGLURS-VHSXEESVSA-N 227.352 1.455 30 40 BDEB Cc1nc(N)c(Br)cc1C#N 96515767 UXNHUUUPOYXGLV-UHFFFAOYSA-N 212.050 1.606 30 40 BDEB CC[C@H](CC#N)NC(=O)c1ccn2cncc2c1 97377478 JMJBZSMGOPBWNM-LLVKDONJSA-N 242.282 1.756 30 40 BDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)C(C)(C)C 96524543 RZGQSTZSLGIMII-SGXDDJEGSA-N 221.322 1.686 30 40 BDEB N/C(=C/C(=O)c1ccccc1O)C(F)(F)F 100420084 SIGTVEJJSPEBML-WEVVVXLNSA-N 231.173 1.980 30 40 BDEB C(C#Cc1ccccn1)#Cc1ccccn1 5395283 HVJPZMWUFQODAG-UHFFFAOYSA-N 204.232 1.880 30 40 BDEB COCC/N=C/c1ccc(N(C)C)cc1 17023748 PGYOHDPNQWAZSU-JLHYYAGUSA-N 206.289 1.818 30 40 BDEB CC1(C)C[C@@]2(CCO1)OC(=O)C[C@H]2C#N 306578 QZJSYBFUNQXYIL-GZMMTYOYSA-N 209.245 1.401 30 40 BDEB biogenic O=C(O)C#Cc1ccc(Br)o1 1737464 VRVWEWVACGMYNL-UHFFFAOYSA-N 215.002 1.478 30 40 BDEB COc1cc(/C=N\O)ccc1OCC#N 102164691 PIVXXFZLYWOBOB-GHXNOFRVSA-N 206.201 1.406 30 40 BDEB C=C(Cl)CN(C)CC(=O)N1CCCC1 53150233 LBVJZTJVQDIPCF-UHFFFAOYSA-N 216.712 1.293 30 40 BDEB N/C(=N\c1cc(Cl)cc(Cl)c1)N[N+](=O)[O-] 34130350 TXJMWJSQVUZALM-UHFFFAOYSA-N 249.057 1.721 30 40 BDEB N#C/C(=N\Nc1ccccc1[N+](=O)[O-])C(N)=S 102386750 JQQOOMBCCJYPAQ-NTUHNPAUSA-N 249.255 1.172 30 40 BDEB O=[N+]([O-])c1ccc(/C=N\O)c([N+](=O)[O-])c1 100024087 YVCGJBIQVLGPRJ-YWEYNIOJSA-N 211.133 1.311 30 40 BDEB CN(C(=O)COc1cccc(C#N)c1)C1CC1 49305474 VMRJFJKWHYBIGG-UHFFFAOYSA-N 230.267 1.558 30 40 BDEB C/C=C/C(=O)c1c(OC)cc(=O)oc1C 5132779 VVYCRPVWBIEKIW-SNAWJCMRSA-N 208.213 1.716 30 40 BDEB CN/C(=N/c1ccccc1)NCCOC 72271811 KJSWPFGFLGVREB-UHFFFAOYSA-N 207.277 1.130 30 40 BDEB C=C1C(=O)O[C@H](CCCCC)[C@H]1C(=O)O 1533110 YZCRACGZKLIGLZ-BDAKNGLRSA-N 212.245 1.749 30 40 BDEB biogenic C=CCNC(=O)C(=O)NC[C@H](C)c1ccccc1 408707506 JXJNNJJHVYBTPW-NSHDSACASA-N 246.310 1.209 30 40 BDEB C#CCCNS(=O)(=O)Cc1cccc(C)c1 70640819 MGAOTTMLIGIANF-UHFFFAOYSA-N 237.324 1.438 30 40 BDEB N#CC1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 217973311 KBZVYGHPSPCYLI-SNVBAGLBSA-N 232.264 1.266 30 40 BDEB N#Cc1ccc(C(=O)OCC[C@H]2CCCO2)nc1 96453091 ZTXCYERLUXJRNV-LLVKDONJSA-N 246.266 1.679 30 40 BDEB CCOc1ccccc1NC(=O)CS 111795 DZLTUDDMTKLBNQ-UHFFFAOYSA-N 211.286 1.954 30 40 BDEB N#Cc1ccc(N2CCc3cncnc3C2)nc1 69977353 LXRNFRSTARLROF-UHFFFAOYSA-N 237.266 1.306 30 40 BDEB CCC(=O)NCC#CCN(C)Cc1ccccc1 75165101 IRKZSDYKTOFYSS-UHFFFAOYSA-N 244.338 1.648 30 40 BDEB Cc1n[nH]c(/N=C(\O)[C@H](C)C(F)(F)F)n1 80023602 OQTCOWFGLYWTFX-VKHMYHEASA-N 222.170 1.900 30 40 BDEB C[C@@H](NC[C@H](O)CN(C)C)c1cccc(C#N)c1 97034514 IIRPFEJBJOXGEY-RISCZKNCSA-N 247.342 1.131 30 40 BDEB Cn1ccc(C(=O)Nc2sccc2C#N)n1 13667547 IKRICRJIWKDUBE-UHFFFAOYSA-N 232.268 1.606 30 40 BDEB COC(=C/N=N\c1nc(C#N)c(C#N)[nH]1)OC 17196771 PWADGSXOTUQTER-QINSGFPZSA-N 232.203 1.328 30 40 BDEB C=CCCC(=O)N1CC[C@@H](Oc2ncccn2)C1 575610552 KRKYVGRXNVUBKJ-LLVKDONJSA-N 247.298 1.423 30 40 BDEB CSc1nc2c(C)cccn2c(=N)c1C#N 96137218 NULMGNVPDCTNSX-UHFFFAOYSA-N 230.296 1.716 30 40 BDEB CN(CC(=O)N(C)C)Cc1ccc(C#N)cc1F 37250362 CXXROMWZYBHZPK-UHFFFAOYSA-N 249.289 1.217 30 40 BDEB C=CCNC(=O)N[C@@H]1CCC[C@@]1(C)CO 78932953 FAIBMGOFGUSHFK-KOLCDFICSA-N 212.293 1.023 30 40 BDEB C#CCNC(=O)c1cc2cc(F)ccc2[nH]1 12978339 RYILDNGQERMMPA-UHFFFAOYSA-N 216.215 1.670 30 40 BDEB CCOC(=O)[C@H](C#N)[C@@H]1C(=O)Nc2ccccc21 95351895 UEYHKBSBLUNTMT-MWLCHTKSSA-N 244.250 1.425 30 40 BDEB COc1ccc(OC)c(-n2cnc(C#N)c2)c1 217747644 FBVSPXWRTKNVSD-UHFFFAOYSA-N 229.239 1.761 30 40 BDEB COC(=O)[C@H]1O[C@@]1(C)CCc1ccccc1 84324302 ZMTKMQODUMLHMJ-YPMHNXCESA-N 220.268 1.950 30 40 BDEB C(=NN=Cc1ccccn1)c1ccccn1 254826013 DMQJTSJKMFPBMN-UHFFFAOYSA-N 210.240 1.930 30 40 BDEB O=[N+]([O-])c1ccc(/C=N/n2cncn2)cc1 3204700 NUTHVJNTMVNENC-VZUCSPMQSA-N 217.188 1.069 30 40 BDEB C=CCN(CC1CCCCC1)C(=O)[C@H](C)N 159851596 ZSTXPLBOOJYQFK-NSHDSACASA-N 224.348 1.929 30 40 BDEB N#Cc1ccccc1N1CCC(O)CC1 20077241 IRTMFHCRDVPCRZ-UHFFFAOYSA-N 202.257 1.519 30 40 BDEB C[C@@H](C1CCCCC1)[C@H](C#N)C(=O)NC(N)=O 1680561 BTOCSVZQLWKORC-WPRPVWTQSA-N 237.303 1.537 30 40 BDEB Cc1cccc[n+]1CC(=O)Nc1ccccc1 4129291 YDCGCDAUCJUGAT-UHFFFAOYSA-O 227.287 1.921 30 40 BDEB Cn1ccc(NC(=O)c2ccc(C#N)cc2)n1 8118020 TVUKDZGMDNHMPK-UHFFFAOYSA-N 226.239 1.544 30 40 BDEB Cc1nc(C(=O)Nc2cnn(C)c2)ccc1C#N 25310393 YOCWXRLEVPYFKA-UHFFFAOYSA-N 241.254 1.248 30 40 BDEB C=CCN1C(=O)CS/C1=N/c1ccccn1 59488881 IKSGCBJYDLUBDB-ACCUITESSA-N 233.296 1.831 30 40 BDEB C#CCN(C)Cc1ccc(N(C)C)cc1 57996565 ZEFVGCUXLJWHDQ-UHFFFAOYSA-N 202.301 1.818 30 40 BDEB N#Cc1ncn(CCCOc2ccccc2)n1 36398441 YUCYLNWDUMLWCS-UHFFFAOYSA-N 228.255 1.619 30 40 BDEB N/C(=N\O)c1cc(Br)cs1 36379764 HOVHXDNCOSLMLH-UHFFFAOYSA-N 221.079 1.605 30 40 BDEB in-vitro C/N=C(\NC)NC[C@H]1CCN(c2ccccc2)C1 65433765 XSEHITNGZHNMBX-GFCCVEGCSA-N 246.358 1.308 30 40 BDEB C#CCOc1ccc(CCNC(=O)NCC)cc1 65522495 YVMONWKLQJCADM-UHFFFAOYSA-N 246.310 1.560 30 40 BDEB C[C@H]1CN(C(=O)c2cccc(C#N)c2)CCO1 19438183 KVYKHAYFYDFZIM-JTQLQIEISA-N 230.267 1.419 30 40 BDEB CC#CCn1cnc(C2CCC2)cc1=O 89704234 KCHDLUOTHCEGMS-UHFFFAOYSA-N 202.257 1.534 30 40 BDEB CCOC(=O)CN(CCC#N)C(C)(C)C 38342310 YFZOFHLEBUKZBA-UHFFFAOYSA-N 212.293 1.564 30 40 BDEB in-vitro N#CCNC(=O)c1cccc(C(F)(F)F)c1 37714230 SCCYPSVUTJBAOB-UHFFFAOYSA-N 228.173 1.959 30 40 BDEB C=CCn1cc(C(=O)O)c(Br)n1 85392308 INDSDSVREWDMBI-UHFFFAOYSA-N 231.049 1.530 30 40 BDEB CCNC(=NCCc1ccncc1C)NCC 97229673 JMIXYZZUPYXABP-UHFFFAOYSA-N 234.347 1.508 30 40 BDEB N#Cc1cc(F)c(O[C@@H]2CCNC2)cc1F 242688349 VNKJLHANFWLTJB-MRVPVSSYSA-N 224.210 1.577 30 40 BDEB N#Cc1c(N)cccc1I 97441993 GRPZANXSPGMVQD-UHFFFAOYSA-N 244.035 1.745 30 40 BDEB N#CCCSC(=S)N1CCCC1=O 5566641 IAENEJBMDIYIAU-UHFFFAOYSA-N 214.315 1.541 30 40 BDEB N#Cc1c(-c2cc3c([nH]2)CCCC3)n[nH]c1N 13124195 MZMOBKSUANBELV-UHFFFAOYSA-N 227.271 1.737 30 40 BDEB CC(C)(C)OC(=O)[C@@H]1O[C@H]1c1ccncc1 13213338 XHUUVFRQUNBJMF-VHSXEESVSA-N 221.256 1.863 30 40 BDEB COc1ccc(SC(N(C)C)=[N+](C)C)cc1 1615992 PBOSDXVTCOTDEO-UHFFFAOYSA-N 239.364 1.977 30 40 BDEB C#CCOC(=O)C(Cl)(Cl)Cl 1734862 PGSHGNZXQJZXFA-UHFFFAOYSA-N 201.436 1.533 30 40 BDEB CCO/N=C/C(=O)Nc1ccc(F)cc1F 4110372 SHWRWECLGBPUTF-AWNIVKPZSA-N 228.198 1.926 30 40 BDEB C=CCNC(=O)c1cc(-c2cccnc2)on1 41460852 KERPOMHHNJVMNX-UHFFFAOYSA-N 229.239 1.652 30 40 BDEB NC(=S)N/N=C1/CCCC[C@@H]1c1ccccn1 100320125 HIOOQWNERNJXSZ-BJPKCCCNSA-N 248.355 1.928 30 40 BDEB C=C1[C@H](C(=O)N2CCCC2)[C@H]1C(=O)N1CCCC1 3215019 JAQUHTCGRHRXJN-RYUDHWBXSA-N 248.326 1.033 30 40 BDEB CC/N=C(/S)N/N=C/c1ccc(C#N)cc1 13685787 BXTDMOVIDYQNTI-RIYZIHGNSA-N 232.312 1.787 30 40 BDEB C[C@H](c1ccccc1F)N(C)CC(=O)NCC#N 65552751 ORWJJVMRURWCSY-SNVBAGLBSA-N 249.289 1.458 30 40 BDEB CS[C@@H]1C(=O)Nc2ccc(C#N)cc21 96085704 FJUDHSLBVBUTSZ-VIFPVBQESA-N 204.254 1.914 30 40 BDEB in-vitro COC[C@@H](C)NCc1cccc(C#N)c1 19904484 BPWAKZMWWKJRDQ-SNVBAGLBSA-N 204.273 1.683 30 40 BDEB COc1ccccc1C1=NO[C@H](C#N)C1 217838087 XZQNMHOVLWOUKF-QMMMGPOBSA-N 202.213 1.712 30 40 BDEB C=C[C@@H](C)OC(=O)c1cn(C)nc1CC 187607777 FEUZYNMKKIPETN-MRVPVSSYSA-N 208.261 1.714 30 40 BDEB CCn1ncc(Br)c1CC#N 72209648 OYQDKSABBVHXRD-UHFFFAOYSA-N 214.066 1.732 30 40 BDEB N#Cc1cccc(CN2CCC[C@H]2CO)c1 42432818 JFRVQBBKWYHETM-ZDUSSCGKSA-N 216.284 1.515 30 40 BDEB O=C1CCc2c(cccc2OC[C@H]2CO2)N1 39333911 VQTWQOBNPISQPG-MRVPVSSYSA-N 219.240 1.349 30 40 BDEB in-vitro O=C1C=CO[C@@H]2CO[C@H](c3ccccc3)O[C@@H]12 39333657 JNDIWSQURYPIDK-AGIUHOORSA-N 232.235 1.582 30 40 BDEB N#C[C@H]1COCCN1Cc1ccc(F)cc1 174848236 OHRLZTJFFQZYHS-LBPRGKRZSA-N 220.247 1.550 30 40 BDEB CCNC(=NCC[C@@H]1CCO[C@@H](C)C1)NCC 195559254 RYLYSWZGSQQNFK-NWDGAFQWSA-N 241.379 1.767 30 40 BDEB N#CCCN1CCO[C@H](c2ccccc2)C1 41194225 NPTIEXNNEJOSPL-ZDUSSCGKSA-N 216.284 1.974 30 40 BDEB N#Cc1cc(C=O)cn1C[C@H]1CCCO1 225299212 WMANJZHUAZRJPH-LLVKDONJSA-N 204.229 1.351 30 40 BDEB CC/N=C/c1c(NCC)nc2ccccn2c1=O 80345484 VTBPYDOWVAKTEC-NTEUORMPSA-N 244.298 1.565 30 40 BDEB CCOC(=O)[C@]1(C)O[C@@]12C[C@H](C)N(C)C[C@@H]2C 5253534 NUSPFIPXZQKSOH-XRRVDJEJSA-N 241.331 1.437 30 40 BDEB Clc1ccc(N(C[C@H]2CO2)C[C@@H]2CO2)cc1 17299216 CEGOCWZGIDQKJH-TXEJJXNPSA-N 239.702 1.944 30 40 BDEB O=C(NO)c1ccc(Br)o1 19428437 GTEFCBBHOPNJMH-UHFFFAOYSA-N 205.995 1.161 30 40 BDEB N/N=C(/c1ccc(Cl)cc1)N1CCOCC1 1565110 VQUOXJSYYUENBE-KAMYIIQDSA-N 239.706 1.293 30 40 BDEB C[N+](C)(C)c1cccc2c1CCC/C2=N\N 5432490 AAUFCIKYTSOURF-NTCAYCPXSA-N 218.324 1.882 30 40 BDEB Cc1cc(C)n(/N=C/c2ccc[nH]2)c(=O)c1C#N 69025 JVEMFOKQZLBMQE-LZYBPNLTSA-N 240.266 1.547 30 40 BDEB N#Cc1c[nH]c(C(=O)N2CCCC[C@H]2CCO)c1 84057241 KGUUQZXOKYTPLW-NSHDSACASA-N 247.298 1.263 30 40 BDEB C=CCSc1nc(=O)n2ccc(C)cc2n1 3134530 KBYGZELVBOGYSD-UHFFFAOYSA-N 233.296 1.676 30 40 BDEB C[C@H](Cn1cccn1)Nc1ccc(C#N)cn1 47873534 DCJPTSOHMSHDEP-SNVBAGLBSA-N 227.271 1.650 30 40 BDEB COCCN1CCN(CCCCC#N)C[C@H]1C 69840389 MNMXGUZEJODFTB-CYBMUJFWSA-N 239.363 1.333 30 40 BDEB CC(=O)C1=C(C[n+]2ccccc2)C(C)(C)OC1=O 4409799 GLNDGONSYPCPCO-UHFFFAOYSA-N 246.286 1.195 30 40 BDEB C=CCNC(=O)c1cc(OC)cc(OC)c1 4506963 CCDKVDFTXRBVKW-UHFFFAOYSA-N 221.256 1.620 30 40 BDEB C=CCO[C@H](C)C(=O)N(C)c1cccc(C)n1 75141248 OQZDELULYZYDRG-LLVKDONJSA-N 234.299 1.944 30 40 BDEB COc1cc2ncc(C#N)c(O)c2cc1[N+](=O)[O-] 80859195 KTZRTSATHWBRBI-UHFFFAOYSA-N 245.194 1.729 30 40 BDEB CNC(=NCC(C)(C)N1CCC[C@@H](C)C1)NC 97199651 CUNDGJYDZTXEEW-LLVKDONJSA-N 240.395 1.292 30 40 BDEB Cc1cc(C)c(C#N)c(SCCC(N)=O)n1 36391562 WWHBMFOUWUYJKV-UHFFFAOYSA-N 235.312 1.538 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H](C=O)C[C@@H](C=O)C1 242687944 VASIIZIKFWXXCT-AOOOYVTPSA-N 241.287 1.257 30 40 BDEB CCOC(=O)[C@H]1CN(C)CC2=CC(=O)CC[C@H]21 5080271 BJXZZVJRHFBTCN-NEPJUHHUSA-N 237.299 1.017 30 40 BDEB C=C(C)CN1CCN(CCOC)[C@@H](C)C1 69706648 WCRYHXNOSHGKBO-LBPRGKRZSA-N 212.337 1.215 30 40 BDEB N#C[C@@H]1CN(c2ccccc2Cl)CC1=O 72206672 AYEBEDFPEVCOPA-MRVPVSSYSA-N 220.659 1.869 30 40 BDEB COc1cccc(N2CC(=O)[C@H](C#N)C2)c1 72206651 KVXZNOGNKXZKEB-SECBINFHSA-N 216.240 1.224 30 40 BDEB C#CCn1nc2cccc(Br)c2n1 218252395 VENLAUJMTZEHEJ-UHFFFAOYSA-N 236.072 1.827 30 40 BDEB CC1=NOC(=O)/C1=C/c1ccc(O)c([N+](=O)[O-])c1 224119756 SJUWIDWUBVKOQK-XBXARRHUSA-N 248.194 1.617 30 40 BDEB O=[N+]([O-])c1ccc(NCCS)c2nonc12 96031821 GTMXMYOAJNPZPR-UHFFFAOYSA-N 240.244 1.473 30 40 BDEB in-vitro C=CCN(c1cc(Cl)nc(N)n1)C1CC1 95458791 XFMJGBNCUHQHKX-UHFFFAOYSA-N 224.695 1.867 30 40 BDEB CC(C)=CCC/C(C)=C/C=N\N=C(N)N 16931532 NMAYRRIAIHEYOJ-OGBNRGGWSA-N 208.309 1.938 30 40 BDEB C=CC[C@@H](C)NC(=O)CC1C[C@@H]2CC[C@@H](C1)N2 157114543 LASXMWHMOUSVCX-WXHSDQCUSA-N 236.359 1.988 30 40 BDEB CC(=O)C[n+]1ccn2c(C)ccc2c1C 1923855 ZRVMJGVGJCQDKN-UHFFFAOYSA-N 203.265 1.433 30 40 BDEB C#CCNC(=O)c1cn2c(C)cccc2n1 32819425 URDGCZPBIKYELP-UHFFFAOYSA-N 213.240 1.006 30 40 BDEB Cc1ccc(C(=O)Cn2cnc(C#N)n2)s1 21914745 PAJNKSXFGBAJTK-UHFFFAOYSA-N 232.268 1.403 30 40 BDEB C#Cc1cccc(NC(=O)[C@H]2CCOC2)c1 42011888 GRNOBDVIRAKDJA-NSHDSACASA-N 215.252 1.643 30 40 BDEB COC(=C/N=N/c1nc(C#N)c(C#N)[nH]1)OC 104285161 PWADGSXOTUQTER-NTCAYCPXSA-N 232.203 1.328 30 40 BDEB O=[N+]([O-])C1=C/C(=N/Cl)C=C/C1=N\Cl 101201188 ORWDXWWPKIWJHP-LUZURFALSA-N 220.015 1.906 30 40 BDEB C=CCO[C@@H](C)C(=O)N1[C@@H](C)COC[C@H]1C 107500867 CVFANANOAWDFNX-AXFHLTTASA-N 227.304 1.213 30 40 BDEB CC(C)(C=O)CNC(=O)OC(C)(C)C 39091341 PXYSKRPXLWMCMU-UHFFFAOYSA-N 201.266 1.736 30 40 BDEB in-vitro C[C@@H](O)CNc1ccc([N+](=O)[O-])cc1C#N 6911904 DPYPXKQVNMBNQM-SSDOTTSWSA-N 221.216 1.259 30 40 BDEB N#Cc1ccc(N2CCCNCC2)cc1 19867198 ZWFKQDNBYURKLD-UHFFFAOYSA-N 201.273 1.358 30 40 BDEB in-vitro N#Cc1c(F)cccc1N1CCC[C@@H](CO)C1 71837392 CLZMAOINOIUSGL-SNVBAGLBSA-N 234.274 1.906 30 40 BDEB C[C@@H](CC#N)NC(=O)c1ccc(O)cc1O 97059148 JUPXUHZYVYYJSJ-ZETCQYMHSA-N 220.228 1.130 30 40 BDEB CC1(O)CN(C(=O)Nc2ccc(C#N)cc2)C1 89646054 BCJPMURMUOHPIH-UHFFFAOYSA-N 231.255 1.157 30 40 BDEB C=C(C)C(=O)OC[C@H](C)OC(=O)C(=C)C 34334707 JJBFVQSGPLGDNX-VIFPVBQESA-N 212.245 1.614 30 40 BDEB CCCn1nc(CC(C)C)c(C#N)c1N 225830435 MDEPQKHPNLDDTK-UHFFFAOYSA-N 206.293 1.945 30 40 BDEB CC[C@@H](NC(=O)OC(C)(C)C)/C(N)=N/O 48687001 UXBYHJBZTWQSRO-ZCFIWIBFSA-N 217.269 1.036 30 40 BDEB COC[C@H](C)N/C(N)=N/Cc1ccccc1 195529768 IUIMPYDCXBAUNO-JTQLQIEISA-N 221.304 1.126 30 40 BDEB COc1ccc([C@H]2CNC[C@@H]2C#N)cc1 260030063 ZCTPTWWEYPDCGE-CMPLNLGQSA-N 202.257 1.522 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](O)C1(C)C 953067706 UNDJFJSBMKUPQA-IUCAKERBSA-N 240.303 1.516 30 40 BDEB CC(C)C[C@@]1(C)CC(=O)N(CCC#N)C1=O 77416942 MLPVANZLTGHOQE-LBPRGKRZSA-N 222.288 1.711 30 40 BDEB CC#CCN[C@@H](CO)c1ccc(CC)cc1 96006495 XXVDFOSFUKCHPK-AWEZNQCLSA-N 217.312 1.895 30 40 BDEB CN(C)/N=C/c1cccc(/C=N/N(C)C)c1 3132112 AJVDKYMLZAOGGB-UTLPMFLDSA-N 218.304 1.478 30 40 BDEB CN1C(=O)N/C(=C/c2ccc(C#N)cc2)C1=O 13407088 MZTSYRCTZYQGJS-UXBLZVDNSA-N 227.223 1.081 30 40 BDEB N#CC1(NNC2(C#N)CCCC2)CCCC1 19170534 UCKGJBKRMVNNKX-UHFFFAOYSA-N 218.304 1.753 30 40 BDEB Cc1ccnc(C)c1B1OC(C)(C)C(C)(C)O1 204587061 IJYILPGEZFUJON-UHFFFAOYSA-N 233.120 1.998 30 40 BDEB C#CCOc1cccc(S(C)(=O)=O)c1 41639638 PYYKVKKNLNGFSO-UHFFFAOYSA-N 210.254 1.102 30 40 BDEB in-vitro CC1=CC(=O)C(/C=C(/C)[N+](=O)[O-])=CC1=O 104198429 ZFKNLSXWJGXOPL-DAXSKMNVSA-N 207.185 1.191 30 40 BDEB N#CCOC(=O)c1cc(=O)c2ccccc2o1 3320648 HSMSXIQLOVAKRV-UHFFFAOYSA-N 229.191 1.473 30 40 BDEB CN/C(=N/Cc1cccnc1)NCc1ccco1 97001095 QUWGWCGALONRPL-UHFFFAOYSA-N 244.298 1.540 30 40 BDEB C=CCO[C@H]1CCN(Cc2cccn2C)C1 97108605 PPWDKOAXWOZGTE-ZDUSSCGKSA-N 220.316 1.802 30 40 BDEB C#CCN[C@@](C)(COC)c1ccccc1 95985819 GBOHCASQZXGGGC-ZDUSSCGKSA-N 203.285 1.771 30 40 BDEB N#Cc1cnn(-c2ccccc2[N+](=O)[O-])c1 66348780 LDBSKTZVIXVCME-UHFFFAOYSA-N 214.184 1.652 30 40 BDEB N#CCN1CCC[C@@H]1C(=O)Nc1ccccc1 72277280 IHSGEWIMPIZFCA-GFCCVEGCSA-N 229.283 1.613 30 40 BDEB C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1nccs1 96184323 XSHYXQDJNMYLCV-NWDGAFQWSA-N 249.383 1.978 30 40 BDEB C=CCCC(=O)N1CCC[C@@H]1C[C@H](C)O 95434730 IAKJEZNZMDOGFU-WDEREUQCSA-N 211.305 1.715 30 40 BDEB CCNC1=C(O)C(=O)c2ccccc2C1=O 17967514 RAMZUOMEUMQTKA-UHFFFAOYSA-N 217.224 1.445 30 40 BDEB O=C(CSc1nc2ccccc2[nH]1)NO 5072658 SHWKWDWPPUKWPF-UHFFFAOYSA-N 223.257 1.160 30 40 BDEB C[N+](C)=C1SC[C@@](C)(/C=N/O)S1 100714044 MWYRHPLKBRAVKX-VKDKVYATSA-O 205.328 1.313 30 40 BDEB N#CCSCC(=O)NCc1ccccc1F 40513018 YLIFHOVBPIQOHW-UHFFFAOYSA-N 238.287 1.699 30 40 BDEB CN(CC(=O)O)c1ccc(C#N)cc1F 36886390 PJNIENBCAVENBG-UHFFFAOYSA-N 208.192 1.218 30 40 BDEB in-vitro CCn1c(Cl)c(C#N)c(C)c(C=O)c1=O 4205109 SIEMJMCULVFVMR-UHFFFAOYSA-N 224.647 1.514 30 40 BDEB C#Cc1cccc(NC(=O)c2ccc[nH]c2=O)c1 41636876 IZVVEQRHBWUWSM-UHFFFAOYSA-N 238.246 1.609 30 40 BDEB COc1ccc(NC[C@H]2C(=O)ON=C2C)cc1 103700544 WGHLNVRVQRXLGF-LLVKDONJSA-N 234.255 1.656 30 40 BDEB COC(=O)[C@]12CCC[C@@H]1CN([C@@H](C)C#N)C2 108467968 CZRQXPFTFPLDRQ-UMNHJUIQSA-N 222.288 1.174 30 40 BDEB Cc1nnc(-n2cnc(C#N)n2)c2ccccc12 58162087 BBQIIOMHNHTWPZ-UHFFFAOYSA-N 236.238 1.391 30 40 BDEB N#Cc1ncn(Cc2cccc(F)c2F)n1 14144361 ANNMVNLQLKLTEA-UHFFFAOYSA-N 220.182 1.476 30 40 BDEB C/C(=N\NC(=S)NC(C)C)c1ccc[nH]1 7040749 SQPYRRHGFDBOHY-MDWZMJQESA-N 224.333 1.611 30 40 BDEB CCOC(=O)c1c(N)c(C#N)c2ccccn12 28047639 BEZUBSWRWOGMQE-UHFFFAOYSA-N 229.239 1.570 30 40 BDEB CCS(=O)(=O)[C@@H]1C[C@@H](C)[C@@](C#N)(COC)C1 217450341 NVUTWDVUSHYDFB-MXWKQRLJSA-N 245.344 1.376 30 40 BDEB CC[C@H](CC#N)NC(=O)c1cc(OC)ns1 521396296 JOHXCEWKAPFTAQ-SSDOTTSWSA-N 239.300 1.574 30 40 BDEB CC(C)=CC/N=C(\N)N1CCC[C@H](C)C1 191150457 IOQRGBAMTXJIEY-NSHDSACASA-N 209.337 1.999 30 40 BDEB CC#CCNC(=O)N[C@@H](CC)c1noc(C)n1 97230173 FONFHKXLOBQHNP-VIFPVBQESA-N 236.275 1.152 30 40 BDEB C=C1CCCN(c2nccc(N(C)C)n2)C1 575606130 BYVSDMUBISABHN-UHFFFAOYSA-N 218.304 1.699 30 40 BDEB C/C(Cc1c[nH]c2ccccc12)=N/NC(N)=S 17381196 QUVIOTRZCDNMFN-NVNXTCNLSA-N 246.339 1.920 30 40 BDEB CCCC[C@@H](/C=N\NC(N)=S)C(=O)OCC 5568166 PURNANOGAJGIFY-VQLBTBKJSA-N 245.348 1.175 30 40 BDEB C=CCNC(=S)NCc1cccs1 2744366 SBEZSHVACAXMBU-UHFFFAOYSA-N 212.343 1.898 30 40 BDEB CC(C)/C=N\NC(=N)C(=N)N/N=C/C(C)C 8616746 CRAGWHULPRFPCV-FUJGBLOQSA-N 224.312 1.404 30 40 BDEB O=[N+]([O-])C1=C/C(=N/Cl)C=C/C1=N/Cl 104224398 ORWDXWWPKIWJHP-FTBRZUGYSA-N 220.015 1.906 30 40 BDEB N#Cc1c[nH]c2nc(-c3ccccc3)nn2c1=N 105885523 RONVBULYINBQLS-UHFFFAOYSA-N 236.238 1.076 30 40 BDEB CN(CC#N)C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1 69521308 WZPICMWHSMGEDD-VXGBXAGGSA-N 232.258 1.911 30 40 BDEB Cc1cc(NC(=O)c2cccc(C#N)c2)n(C)n1 19488758 LRODRNZXNCPFLB-UHFFFAOYSA-N 240.266 1.853 30 40 BDEB C=C(C)COCCNC(=O)Cc1cccc(O)c1 95417488 GYAPGJVMNXPWJA-UHFFFAOYSA-N 249.310 1.644 30 40 BDEB C=CCCC(=O)NC[C@](C)(O)c1ccco1 173652222 FVMXLUPKSDROOF-LBPRGKRZSA-N 223.272 1.570 30 40 BDEB CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccccc1 218022257 HYOIDQCMWBUYOL-SRVKXCTJSA-N 235.308 1.727 30 40 BDEB CO[C@H]1C(=O)N(c2cccc(Cl)c2)[C@H]1C=O 218282120 XKZRLVYLBMBGBT-VHSXEESVSA-N 239.658 1.269 30 40 BDEB CC#C[C@H](CC(=O)O)c1ccc(O)cc1 95630746 QFYGPUAIMQUIOO-SNVBAGLBSA-N 204.225 1.974 30 40 BDEB N#CCCCNC1(C(N)=O)CCCCC1 88545165 WCQOTELJAVARRY-UHFFFAOYSA-N 209.293 1.068 30 40 BDEB CCN(C(=O)Cn1cnc(C#N)n1)C1=CCCC1 12761907 RADZKFMYBOTFSC-UHFFFAOYSA-N 245.286 1.066 30 40 BDEB O=C1N[C@@H](c2ccccc2)CN1CCS 5139009 KKEBXNMGHUCPEZ-SNVBAGLBSA-N 222.313 1.683 30 40 BDEB in-vitro COCCO[C@@H]1CCN(c2cnccc2C#N)C1 275823859 NJQSWMUVPCZTKU-GFCCVEGCSA-N 247.298 1.195 30 40 BDEB O/N=C\c1ccc(Br)nc1 100077034 IVSAHTRJJZZEPR-WTKPLQERSA-N 201.023 1.652 30 40 BDEB N#CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 3268153 YPKBUEITHNRGGF-UHFFFAOYSA-N 245.307 1.929 30 40 BDEB C=C(CO)[C@@H]1Cc2cc(C(C)=O)c(O)cc2O1 14511035 KPJMESMRKLJVPB-LBPRGKRZSA-N 234.251 1.447 30 40 BDEB biogenic CCCCCCCNC(=O)C(=O)NCCC 111499538 IWMITZRQLHLGJG-UHFFFAOYSA-N 228.336 1.599 30 40 BDEB CCOCCn1ncnc1-c1cccc(C#N)c1 96007438 JFFDWTJPLCYMHW-UHFFFAOYSA-N 242.282 1.853 30 40 BDEB CCOc1ccc(N2CC(=O)[C@@H](C#N)C2)cc1 72206654 OTYDUCBJOFGNIO-JTQLQIEISA-N 230.267 1.614 30 40 BDEB C/C(=N/Nc1nc(C)cc(=O)[nH]1)c1ccco1 38365264 CAYXYODDEXVAJS-ZSOIEALJSA-N 232.243 1.507 30 40 BDEB N#Cc1ccc(NC(=O)NC2CC2)cc1 32779389 IBDAUCLECIKOSN-UHFFFAOYSA-N 201.229 1.842 30 40 BDEB C=CCN(CC=C)C(=O)Nc1cnns1 192345600 GZWDFMOMXOUTSQ-UHFFFAOYSA-N 224.289 1.744 30 40 BDEB C=CCn1cc(C#N)c(N)c1C(=O)OCC 96524193 QADAEDYJEKVLDZ-UHFFFAOYSA-N 219.244 1.305 30 40 BDEB C=C(Cl)CN1CCN([C@H](C)COC)CC1 95432016 QTMUKVDYIVAJKQ-LLVKDONJSA-N 232.755 1.391 30 40 BDEB C/C(=N\OC(=O)c1ccccc1)[N+](=O)[O-] 5081654 XNJROTAHMAEYJG-JXMROGBWSA-N 208.173 1.454 30 40 BDEB N=C(N/N=C/c1ccco1)N/N=C/c1ccco1 19205441 PPEKKYIUEFATFJ-FNCQTZNRSA-N 245.242 1.355 30 40 BDEB Cc1cc(C)c(C(=O)/N=C/N(C)C)c(N)n1 20405518 CQRBJOJDOXSYPB-AWNIVKPZSA-N 220.276 1.011 30 40 BDEB N#C[C@@H]1CC(=O)N(Cc2ccccc2)C1 11893902 CDDZWHLPCYLXLK-NSHDSACASA-N 200.241 1.559 30 40 BDEB in-vitro CC(=O)C(=CNC(=O)c1ccccc1)C(C)=O 1679581 FAQUTAMGVLGLLN-UHFFFAOYSA-N 231.251 1.478 30 40 BDEB C[S+](C)C1=C(O)c2ccccc2C(=O)C1=O 4879714 QMUFWIMRBHQCQD-UHFFFAOYSA-O 235.284 1.557 30 40 BDEB OCCC#CCN1CCCC[C@@H]1c1cccnc1 55095339 MRVBVDZIMYCBGU-OAHLLOKOSA-N 244.338 1.994 30 40 BDEB biogenic N#CC(C#N)C(C#N)(C#N)CC(=O)C1CC1 100251302 VGAMXVOMMJCZHF-UHFFFAOYSA-N 212.212 1.053 30 40 BDEB COc1ccc2c(C)c(C#N)c(=O)oc2c1 24863059 YYAKGXUWXSELJZ-UHFFFAOYSA-N 215.208 1.982 30 40 BDEB C=CCN(CC(=O)NCC)Cc1ccccc1 45840784 MGZXOSBOWLNLPU-UHFFFAOYSA-N 232.327 1.811 30 40 BDEB C=CCN(CC=C)C(=O)[C@@H]1CCCNC1 19503106 KZSGYNYPRLFBJH-LLVKDONJSA-N 208.305 1.187 30 40 BDEB N#CC[N+]1(Cc2ccccn2)CCCC1 37868626 SNDWOEWXSLFGFD-UHFFFAOYSA-N 202.281 1.716 30 40 BDEB in-vitro N#C[C@H](N)Cc1ccc(Br)cc1 215177176 OMZYHTOYRJDCSO-SECBINFHSA-N 225.089 1.842 30 40 BDEB CC(C)(C)OC(=O)NCC(=O)C#CC1CC1 72233370 KAEWBQBVTYALOH-UHFFFAOYSA-N 223.272 1.494 30 40 BDEB CCc1c(C=O)cc(C#N)n1C[C@@H]1CCCO1 225303951 UTPXGYOPSLGHQH-LBPRGKRZSA-N 232.283 1.914 30 40 BDEB COC(=O)[C@H]1O[C@]1(C)c1cc(F)ccc1F 84324095 IIIWYMBBXZEZEL-MWLCHTKSSA-N 228.194 1.752 30 40 BDEB COCCN/C(N)=N/CCCc1ccccc1 195529766 NKJOFSNBDLOQLT-UHFFFAOYSA-N 235.331 1.170 30 40 BDEB C=CCNC(=O)COC(=O)/C=C/c1ccc(C)o1 3407430 DWPFHSHFLNEPRQ-VOTSOKGWSA-N 249.266 1.447 30 40 BDEB CC[C@]12OCC(C#N)(C#N)[C@](C#N)(C(=N)O1)[C@H]2C 5052713 QWJFDRXIBCJDET-ZHAHWJHGSA-N 244.254 1.310 30 40 BDEB CC[C@](C)(C#N)C(=O)NC1CC(F)(F)C1 335646342 DQJUNIWSSSQQGO-SECBINFHSA-N 216.231 1.840 30 40 BDEB N#Cc1ccc(/C=C2\SC(=O)NC2=O)cc1 1231266 JHOXLOJNXWPOJX-UITAMQMPSA-N 230.248 1.882 30 40 BDEB CCN(CC)[C@H]1C(=O)N[C@@H]1C#Cc1ccccc1 1651620 CNJGEBDMMZACBG-ZIAGYGMSSA-N 242.322 1.247 30 40 BDEB Cc1ccsc1/C=N/n1cnnc1S 6132236 VZAYDPFDJLOUSM-ONNFQVAWSA-N 224.314 1.819 30 40 BDEB CC(C)(C)N/C(N)=N/Cc1ccsc1 63147168 WIQFEYNTXHBYBL-UHFFFAOYSA-N 211.334 1.951 30 40 BDEB CC(=O)C(=NNc1cccc([N+](=O)[O-])c1)C(C)=O 3083186 YMTDSGKVXVZYPF-UHFFFAOYSA-N 249.226 1.541 30 40 BDEB biogenic Cc1nc(C(=O)NCc2ccco2)ccc1C#N 32815552 QPCVENXOILSNBB-UHFFFAOYSA-N 241.250 1.785 30 40 BDEB O=[N+]([O-])c1cc(Cl)cc(/C=N/O)c1O 70461123 GLMWUTMBVIUXGO-YCRREMRBSA-N 216.580 1.762 30 40 BDEB CS(=O)(=O)[C@H]1[C@H](c2ccccc2)C1(C#N)C#N 218007385 GPCHJLRHZSSXFG-QWRGUYRKSA-N 246.291 1.231 30 40 BDEB O=C(NC[C@H]1CO1)OCc1ccccc1 38673080 BKRMSRFJLDEBMT-JTQLQIEISA-N 207.229 1.312 30 40 BDEB CCc1c(C=O)cc(C#N)n1CCCOC 225303847 XHXKFNIVUKXOPU-UHFFFAOYSA-N 220.272 1.771 30 40 BDEB CC/N=C(\NCC)NC[C@H]1CCO[C@H]1C(C)C 97227345 VNVCJWGOCWRMIS-NEPJUHHUSA-N 241.379 1.623 30 40 BDEB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(O)[C@H]2C(=O)O 252444332 DZXZRKNGUCWZFE-MVKOHCKWSA-N 227.260 1.114 30 40 BDEB N#CC(=NO)S(=O)(=O)c1ccc(Cl)cc1 254290173 HJVLCJDWUSCNDF-UHFFFAOYSA-N 244.659 1.425 30 40 BDEB COc1ccc(F)cc1C#CCN(C)C 95633658 SLJDCGXXBCDCAE-UHFFFAOYSA-N 207.248 1.747 30 40 BDEB CC#CCn1ccc2ccn(C)c2c1=O 272151589 WCJFUWVRWHEETI-UHFFFAOYSA-N 200.241 1.363 30 40 BDEB N#C[C@@H](c1ccccc1)C(O)(O)C(F)(F)F 1888928874 JTWWQRYJBDUINE-QMMMGPOBSA-N 231.173 1.537 30 40 BDEB COc1ccc2nc(/C(N)=N/O)sc2c1 12371489 AVMAJJMKNBWFMX-UHFFFAOYSA-N 223.257 1.399 30 40 BDEB O=C(O)C(=O)/C=C\c1cccc([N+](=O)[O-])c1 16980368 ZFLQRNNAXIJMSS-PLNGDYQASA-N 221.168 1.262 30 40 BDEB O=C1C=C/C(=N\Nc2nccs2)C(O)=C1 18205237 UVQWEDPLIFNWSH-YRNVUSSQSA-N 221.241 1.492 30 40 BDEB N#CCC(=O)c1ccc(CN2CCOCC2)cc1 77311480 AHCJOBZGEGPAPD-UHFFFAOYSA-N 244.294 1.615 30 40 BDEB in-vitro CN1CCN(/N=C/c2ccc(F)cc2F)CC1 3265270 QHARGVRXHKLUFG-OQLLNIDSSA-N 239.269 1.546 30 40 BDEB Cc1noc(C)c1C/C(O)=N/c1ncn[nH]1 26261673 OKKHHHZTIYHORJ-UHFFFAOYSA-N 221.220 1.240 30 40 BDEB C=CCNC(=O)[C@H](C)OC(=O)c1ccc(C)nc1 22989383 SDQOSRGQPMLDGZ-JTQLQIEISA-N 248.282 1.238 30 40 BDEB C=CCSCC/N=C(\N)NCC(C)C 72272543 FPISKQZHPDJISK-UHFFFAOYSA-N 215.366 1.466 30 40 BDEB O=C(O)[C@H]1CC=CC[C@@H]1/C(O)=N/c1ncn[nH]1 35074030 MQTDUWUYHTUVJA-BQBZGAKWSA-N 236.231 1.060 30 40 BDEB C#CCNC(=O)N[C@H]1CCCC[C@H]1n1cccn1 74804523 YQPZRWNOBPDYQA-NWDGAFQWSA-N 246.314 1.299 30 40 BDEB N#C[C@H](CN1CCCC1)[C@H](O)c1ccccc1 48252167 OZRKCVSFDSKHPT-ZIAGYGMSSA-N 230.311 1.956 30 40 BDEB C/N=C(\NC)NCc1c(Cl)cccc1OC 190469178 ODDXMQJKFAEXRV-UHFFFAOYSA-N 241.722 1.643 30 40 BDEB O/N=C(/c1ccco1)[C@H](O)c1ccco1 17286059 IBNMNXJQIJQANW-QLWWJYNRSA-N 207.185 1.785 30 40 BDEB C[C@@H]1CN(C)C(=O)/C1=N\Nc1ccccc1 100153388 SRPTZIFTAZXMEJ-CSCQJOBLSA-N 217.272 1.563 30 40 BDEB C=C(Cl)COc1ccc(OC)cc1C(N)=O 51970364 FSVPZIHFMDAMRQ-UHFFFAOYSA-N 241.674 1.925 30 40 BDEB C=CCCC(=O)N[C@H](CC(C)C)C(=O)O 54399339 IGVCLRHXEYJCMU-SECBINFHSA-N 213.277 1.568 30 40 BDEB C=CCNC(=O)Nc1cccc(C(=O)NC)c1 43689999 FGUGJBCHQHHZEA-UHFFFAOYSA-N 233.271 1.354 30 40 BDEB CC(C)(C)OC(=O)N1CCOC[C@@H]1CC#N 66354420 QFHWUGFJYMIHQG-VIFPVBQESA-N 226.276 1.536 30 40 BDEB C/N=C(/NCCc1cccs1)NC1CC1 72270942 AGGQTNHPWNZRCR-UHFFFAOYSA-N 223.345 1.618 30 40 BDEB N#Cc1cnn(COc2ccccc2F)c1 62701644 OIDIYEQJVQQBTA-UHFFFAOYSA-N 217.203 1.930 30 40 BDEB N#CCN1CCN(c2ccc(Cl)cc2)CC1 36723736 UHLXRDKLCQLGBB-UHFFFAOYSA-N 235.718 1.986 30 40 BDEB CCS(=O)(=O)[C@H]1CC[C@](C#N)(COC)C1 217945312 RDIRPVQSIZLRTG-UWVGGRQHSA-N 231.317 1.130 30 40 BDEB N#Cc1ccc(CNCCn2cccn2)c(F)c1 42541073 PCPKCYDMCRYOOS-UHFFFAOYSA-N 244.273 1.684 30 40 BDEB C[C@@H]1CN(C)CCN1C(=O)c1ccc(C#N)cc1 89938488 DQVWFTVBEHYLHZ-LLVKDONJSA-N 243.310 1.334 30 40 BDEB C=CCOc1c(CC)c(C(=O)O)nn1C 45929979 OPYANDAMBDNUIC-UHFFFAOYSA-N 210.233 1.246 30 40 BDEB C[C@@H]1CN(c2cc(C#N)ccn2)C[C@@H](C)O1 19429290 QTCPUKWQBZDGOK-NXEZZACHSA-N 217.272 1.567 30 40 BDEB CCNC(=NCC1(OC)CCC1)NCC 195555970 RMZGQCQOBIFOSZ-UHFFFAOYSA-N 213.325 1.131 30 40 BDEB O=C1c2ccc3ccccc3c2C(=O)N1O 5226010 MRIFAIWMKFZHIP-UHFFFAOYSA-N 213.192 1.825 30 40 BDEB COCCCNc1ccc(C#N)cc1N 35674650 DQZCLWMMDBOICJ-UHFFFAOYSA-N 205.261 1.589 30 40 BDEB CC(=O)SCC(=O)Nc1sccc1C#N 9320680 LCOHJRDGYAWHQK-UHFFFAOYSA-N 240.309 1.838 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H]2C(=O)C=C[C@H]2C1 40448476 KQABZJNBTQCLPD-DTWKUNHWSA-N 223.272 1.608 30 40 BDEB Nc1ccc(C(=O)C[n+]2ccccc2)cc1 1608956 XRLYWCBCDTWIFI-UHFFFAOYSA-O 213.260 1.439 30 40 BDEB COC(=O)C1CCN(c2ccnc(C#N)c2)CC1 61813009 FHOGTIYTHZRNRK-UHFFFAOYSA-N 245.282 1.343 30 40 BDEB in-vitro COc1ccccc1COS(C)(=O)=O 118296860 RDAXLMFCTPUYRJ-UHFFFAOYSA-N 216.258 1.171 30 40 BDEB CCOC(=O)[C@H](C#N)c1cc(Cl)ncn1 4600511 KUOXAUNPGJJKSV-ZCFIWIBFSA-N 225.635 1.300 30 40 BDEB CCOc1ccc2c(C)nc(N=C(N)N)nc2c1 19702845 PUCBAAPCIKBUSV-UHFFFAOYSA-N 245.286 1.242 30 40 BDEB biogenic C=CCNC(=O)c1cccc(NC(C)=O)c1 9364007 HWCKJWOINWLFBI-UHFFFAOYSA-N 218.256 1.561 30 40 BDEB C#CCOC(=O)C[C@@H]1OCCc2sccc21 72242463 ZPVCPJGIPUKUSX-JTQLQIEISA-N 236.292 1.928 30 40 BDEB CC#CCOc1c(CO)cc(F)cc1CO 97144502 AISHPTFIGFPZKH-UHFFFAOYSA-N 224.231 1.212 30 40 BDEB N#CCN1CCN(Cc2ccccc2O)CC1 95983170 HXCDYPFBNBXLFY-UHFFFAOYSA-N 231.299 1.033 30 40 BDEB CC(=O)O[C@@]12C[C@H]3C[C@@H](C1)C(=NO)[C@H](C3)C2 217372321 UGNOYDFYSRTGAX-WKMPAONESA-N 223.272 1.958 30 40 BDEB N#Cc1cc2c(c([N+](=O)[O-])c1)OCCO2 83166182 MJTHLSFRYASTLW-UHFFFAOYSA-N 206.157 1.238 30 40 BDEB C=CCN1CCC(NC(=O)C(C)C)CC1 61022049 ZYIQDGKGIMDOBP-UHFFFAOYSA-N 210.321 1.409 30 40 BDEB C#CCNS(=O)(=O)c1cccc2cccnc12 95096768 CRIMTMMVMNFHFT-UHFFFAOYSA-N 246.291 1.146 30 40 BDEB C[C@@H]1C[C@H]2O[C@H]2CN1C(=O)OC(C)(C)C 252479669 BJRIOZBLAYIWJA-HLTSFMKQSA-N 213.277 1.783 30 40 BDEB Cn1c(=O)c(C#N)c(O)c2ccccc21 100115905 SOVQZHGSZJKNEH-UHFFFAOYSA-N 200.197 1.116 30 40 BDEB Nc1nc(O)nc(O)c1/N=C/c1ccccc1 100523019 AOMWJLMARVDUEP-AWNIVKPZSA-N 230.227 1.221 30 40 BDEB COC(=O)c1cc(N2CCOCC2)ccc1C#N 169805453 MSXBNEAGBLRQPW-UHFFFAOYSA-N 246.266 1.181 30 40 BDEB CCCc1ccc(/C(=N/O)C(=O)O)s1 54864 WIOYNBRVJPRJJE-NTMALXAHSA-N 213.258 1.964 30 40 BDEB C#Cc1cc(C(=O)OC)cc(F)c1OC 675050790 ZBRDYNVSAVHHKZ-UHFFFAOYSA-N 208.188 1.602 30 40 BDEB O=C1OCCCN1/N=C/c1ccc([N+](=O)[O-])o1 1693540 NOZLWTTVYNQLNJ-UXBLZVDNSA-N 239.187 1.364 30 40 BDEB COc1ccccc1NC(=O)C[n+]1ccccc1 4129285 TVWMJJGFKIMAJY-UHFFFAOYSA-O 243.286 1.621 30 40 BDEB N#Cc1ccc(N2C(=O)N[C@@H](C3CC3)C2=O)cc1 54503698 MQYXRFRQEXCAHX-NSHDSACASA-N 241.250 1.393 30 40 BDEB C[C@H]1COCCN1CCOc1ccc(C#N)cc1 35237078 ODXGCQHHMPPWOP-LBPRGKRZSA-N 246.310 1.658 30 40 BDEB C=CCN/C(S)=N/N=C/c1ccc(C)o1 5237120 CKOXACQGLFCZLC-KPKJPENVSA-N 223.301 1.983 30 40 BDEB N#Cc1ncn(Cc2cccc(Cl)c2)n1 14142942 WXKDORYLASNCKC-UHFFFAOYSA-N 218.647 1.851 30 40 BDEB C#CCOc1ccc(C(=O)O[C@@H]2CCOC2)cc1 96442024 SBCNRVKAOOWZIN-CYBMUJFWSA-N 246.262 1.644 30 40 BDEB N#CCC[C@@H](C#N)CN1CC(n2cccn2)C1 71877115 XDNLHABYMGZOER-NSHDSACASA-N 229.287 1.183 30 40 BDEB CNC(=NC[C@H](C)N1CCc2ccccc21)NC 97000445 PSYGUZARWFNDSA-NSHDSACASA-N 246.358 1.232 30 40 BDEB CC#CCn1nnc(-c2cccs2)n1 78941092 BBIUEJCKVYUCNG-UHFFFAOYSA-N 204.258 1.425 30 40 BDEB Cc1ccccc1COc1nn(C)c(N)c1C#N 225829312 ITUOXEKUKVNXGQ-UHFFFAOYSA-N 242.282 1.761 30 40 BDEB C=CCCC(=O)[C@@H](C#N)C(=O)NCC(C)C 101112083 HQYIYMNOLSHYPG-SNVBAGLBSA-N 222.288 1.434 30 40 BDEB C=CCOC(=O)COc1ccc(OC)cc1 1677845 ZEUCGANEFPBRPP-UHFFFAOYSA-N 222.240 1.803 30 40 BDEB Cc1n[nH]c(=O)nc1N/N=C1\CCCC[C@H]1C 110836 IHJYYHQZRAMZBI-MULZDYROSA-N 235.291 1.451 30 40 BDEB COc1ccc(/C=N/C(C)(C)CO)cc1OC 17782795 BQFURWUNRXFNFQ-RIYZIHGNSA-N 237.299 1.894 30 40 BDEB C[C@H]1C[C@H](c2ccccc2)S(=O)(=O)O1 1713412 KDGYKVSZCSEMCW-WCBMZHEXSA-N 212.270 1.866 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H]2C(C#N)[C@H]2C1 102237356 NQLPDUDIPJLXMZ-RKDXNWHRSA-N 208.261 1.623 30 40 BDEB N#Cc1cccc(N2[C@H]3CC[C@H]2CC(O)C3)n1 113861480 ZHKXWJDUBQKCQC-QWRGUYRKSA-N 229.283 1.445 30 40 BDEB COc1ccccc1CNC(=O)CC#N 3019194 ODIXCBJYTYTCGK-UHFFFAOYSA-N 204.229 1.225 30 40 BDEB in-vitro C[C@@](C#N)(NC(=O)CN1CCCCCC1)C1CC1 7016086 YJEOZPGAOWRSOC-AWEZNQCLSA-N 249.358 1.671 30 40 BDEB C=C(C)CN(CC)C(=O)NC1CCOCC1 80085965 QOUXVYCWMKAXOZ-UHFFFAOYSA-N 226.320 1.773 30 40 BDEB NC1=NN=C(O)/C1=N/Nc1cccc(Cl)c1 96319566 MKSGIFNFUNCVFY-UHFFFAOYSA-N 237.650 1.350 30 40 BDEB C=C(Cl)CN(CCOC)C(C)(C)CO 84326229 HVRHWYZRWGYZIR-UHFFFAOYSA-N 221.728 1.458 30 40 BDEB C=CCNC(=O)NCc1ccc(C(=O)NC)cc1 45112584 VXZACVVJTINBNI-UHFFFAOYSA-N 247.298 1.031 30 40 BDEB C/N=C(/N[C@@H]1C[C@@H]1C)N1CCC(C)(C)C1 195534125 KHYQFELIPVRQBX-VHSXEESVSA-N 209.337 1.702 30 40 BDEB CC[C@@](Br)(C#N)S(C)(=O)=O 96522083 PYRZJKHMLXONHR-YFKPBYRVSA-N 226.095 1.056 30 40 BDEB CC(=O)Nc1cc(C(=O)OCC#N)ccc1C 51270611 DQTRLVCKGAXMGV-UHFFFAOYSA-N 232.239 1.634 30 40 BDEB C[C@@H](O)CN1CCN(CCCCC#N)C[C@H]1C 71864620 LHPOTDQCWFJUFP-CHWSQXEVSA-N 239.363 1.067 30 40 BDEB N#CC1(C#N)[C@H]2C=C[C@@H]([C@@H]3C=C[C@H]32)C1(C#N)C#N 104129428 NGVJJZFVLLHKEQ-WYUUTHIRSA-N 232.246 1.672 30 40 BDEB C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@H]2C(=C)[C@@H](O)C[C@H]12 5190800 XFVLNEYIZGZDHP-PEBLQZBPSA-N 246.306 1.987 30 40 BDEB Cc1ccccc1/N=C/[C@@H](C=O)[N+](=O)[O-] 17353215 ZLYYOXVFIFYARD-CAXXOGMASA-N 206.201 1.542 30 40 BDEB CO/N=C/c1cc2ccccc2nc1O 17696700 YIYSDIXQJZLHMU-KPKJPENVSA-N 202.213 1.921 30 40 BDEB N#Cc1ccsc1NC(=O)/C=C\C(=O)O 101130910 VBGMLKGGJPAWLM-UPHRSURJSA-N 222.225 1.199 30 40 BDEB N#Cc1cccc[n+]1Cc1ccc2c(c1)OCO2 1578097 RERXUKINEKHDGD-UHFFFAOYSA-N 239.254 1.623 30 40 BDEB CCOC(=O)C[C@@H](C)[C@@H](C#N)C(=O)OCC 1696913 MJBWBQHWBRDLIR-RKDXNWHRSA-N 227.260 1.279 30 40 BDEB C[C@H]1CNCCN1Cc1ccc(C#N)cc1 54373122 FKLWAIWYJLAOMV-NSHDSACASA-N 215.300 1.352 30 40 BDEB C#CCN1CCN(Cc2ccc(OC)cc2)CC1 48374153 BRMHREDFHZFSHV-UHFFFAOYSA-N 244.338 1.446 30 40 BDEB CC[C@@H](C)NC(=O)COc1ccccc1C#N 3445222 VRRORMVQXQKIHN-SNVBAGLBSA-N 232.283 1.852 30 40 BDEB N#Cc1ncn(Cc2ccc(F)cc2Cl)n1 12938651 FUHJCHKVIITQPS-UHFFFAOYSA-N 236.637 1.991 30 40 BDEB C=CCN1C(=O)/C(=N\O)c2ccccc21 13638909 AHZYYNWKSVWDPG-BENRWUELSA-N 202.213 1.398 30 40 BDEB Cc1ccc(-n2nnc(C#N)c2O)cc1 6488014 HDHMAMWEFPMKKE-UHFFFAOYSA-N 200.201 1.153 30 40 BDEB N#CCN1CCN2C(=O)c3ccccc3[C@H]2C1 96157405 MPEVXFLTNRZFNS-GFCCVEGCSA-N 227.267 1.023 30 40 BDEB C#CCNC(=O)c1cccc2cccnc12 12926364 PFQYUMGYIXHAOS-UHFFFAOYSA-N 210.236 1.598 30 40 BDEB N#CN/C(=N\C[C@H]1CCCO1)Nc1cccnc1 17822377 IRAFXUUCZUZRLB-LLVKDONJSA-N 245.286 1.099 30 40 BDEB CC(C)(C)OC(=O)N[C@H](C=O)C1CCC1 167239246 LPXIUIAFGDAAEL-SECBINFHSA-N 213.277 1.879 30 40 BDEB N#CCCN(CCC#N)Cc1ccc(C#N)o1 152835233 GGEQBPGGHNSLFG-UHFFFAOYSA-N 228.255 1.781 30 40 BDEB CSC(=S)N/N=C(/C)c1nccnc1C 5519393 LPHKFTPSNAQCPC-GHXNOFRVSA-N 240.357 1.747 30 40 BDEB Cc1cc(C)n([C@H](C(=O)O)C(C)C)c(=O)c1C#N 36569373 WNEHVRVYXFLQQC-NSHDSACASA-N 248.282 1.619 30 40 BDEB C/C(=N\O)c1ccccc1NS(C)(=O)=O 100059117 ARYZMPLKWBJKSV-JXMROGBWSA-N 228.273 1.256 30 40 BDEB in-vitro N#Cc1cccc(C(=O)N2CCSCC2)c1 20257339 NLEKTYXQYLUTRR-UHFFFAOYSA-N 232.308 1.747 30 40 BDEB CNC(=O)Cn1cc(C#N)c2ccccc21 253186 AQCZBQYVQWNQHI-UHFFFAOYSA-N 213.240 1.259 30 40 BDEB C#CCOCNC(=S)NNc1ccccc1 3160911 ZDIGKDMPNXNQTR-UHFFFAOYSA-N 235.312 1.085 30 40 BDEB C=CCOP(=O)(N1C[C@@H]1C)N1C[C@@H]1C 4720863 BFSYZSHJSDNTEO-HNDVASDZSA-N 216.221 1.705 30 40 BDEB C[C@H]1C/C(=N/N(C)C)C(C#N)(C#N)C1(C#N)C#N 494156 ARQPVZOOZHAUMO-IOHWYASZSA-N 240.270 1.011 30 40 BDEB C=CCNC(=O)[C@H](C)N1CCC(C)CC1 52635680 HAAGHJZBZLZDLL-NSHDSACASA-N 210.321 1.409 30 40 BDEB N#CCn1nnc(-c2ccc(Cl)cc2)n1 924224 VRAWOTRECTVQKG-UHFFFAOYSA-N 219.635 1.517 30 40 BDEB CCN(CC#N)S(=O)(=O)c1ccc(C#N)cc1 44412013 ULHRTYYUONMWRH-UHFFFAOYSA-N 249.295 1.092 30 40 BDEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(C)o2)C1=O 3579457 BGMNXTWJVLWFHO-ALFJJAPYSA-N 249.270 1.642 30 40 BDEB Cc1ccc(CONC(=O)/N=C/N(C)C)cc1 17837319 YUTAHEQKSQBAIN-UKTHLTGXSA-N 235.287 1.726 30 40 BDEB C[C@@H]1CCO[C@@H]1C(=O)N(C)c1ncccc1C#N 97085610 PFJVADXXUXUKEM-KOLCDFICSA-N 245.282 1.341 30 40 BDEB C/N=C(/NC)NCc1c(F)cccc1F 95966450 RQHPJDAUGXJGEK-UHFFFAOYSA-N 213.231 1.260 30 40 BDEB C=CCNC(=O)N1CCC[C@@]1(C)CCCO 95942756 CMZDQNBJOOSIOR-LBPRGKRZSA-N 226.320 1.509 30 40 BDEB C[C@@H]1CN1P(=O)(OCCC#N)N1C[C@H]1C 301054528 ZVEJWJJNVYVXEN-OSNTVYQBSA-N 229.220 1.433 30 40 BDEB CS/C(=N\C1CC1)N1CCOCC1 32627814 ZBTZSFRSDLTBCD-KTKRTIGZSA-N 200.307 1.200 30 40 BDEB Cc1cc(-c2ccccc2)n(N)c(=O)c1C#N 3849175 JFASROQDGFSWFG-UHFFFAOYSA-N 225.251 1.409 30 40 BDEB biogenic N#CCCCCCCN1CCCNCC1 71978878 PYBRSVRELVUCGY-UHFFFAOYSA-N 209.337 1.756 30 40 BDEB N#Cc1ccc(N[C@H]2C[C@@H]3CC[C@@H]2O3)cn1 132091813 FGMSHLFPZRERPR-SRVKXCTJSA-N 215.256 1.685 30 40 BDEB Cc1ccc(C(=O)NC[C@H]2CO2)cc1C 95096929 SYQCSTFPCFTTAI-NSHDSACASA-N 205.257 1.432 30 40 BDEB C=C(Cl)CN1CCC(O)(C(=O)OCC)CC1 96455354 KWEDLPWZWMIWBS-UHFFFAOYSA-N 247.722 1.129 30 40 BDEB C[C@@]12CC[C@@H]3C[C@]1(C(=O)NO)OC[C@]32C 242687276 UDJWLHOFZKRTGA-CZULRBLNSA-N 211.261 1.087 30 40 BDEB COC(=O)c1c(N)c(C#N)cn1C1CC1 252506579 WBAMSDQHDQYCER-UHFFFAOYSA-N 205.217 1.063 30 40 BDEB C/C(CCc1ccc(O)cc1)=N/NC(N)=S 225784 MOEKCSYKLBVRDB-JYRVWZFOSA-N 237.328 1.534 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](C=O)[C@@H]2C[C@@H]21 257982830 JXGPEKRYVARRTQ-UTLUCORTSA-N 225.288 1.831 30 40 BDEB C=CCN(Cc1ccc(OC)cc1)C(=O)[C@@H](C)N 154818112 IBTPFXQNKIKFHG-LLVKDONJSA-N 248.326 1.557 30 40 BDEB N#Cc1cccc(C[C@@]2(C(=O)O)CCCN2)c1 4241150 QILPJGLDWUAYCI-CYBMUJFWSA-N 230.267 1.308 30 40 BDEB CSc1c2c(oc(=O)c1C#N)CCC2 6520173 CFSQYPFMBCCRQV-UHFFFAOYSA-N 207.254 1.722 30 40 BDEB C[C@]12CN([N+](=O)[O-])[C@]3(C#N)C[C@@H]1CC[C@@]23C 100319092 KFBZGFJRHWJDSU-NAKRPEOUSA-N 221.260 1.582 30 40 BDEB C#CCC(C)(C)OC[C@H](O)CN1CCCC1 28295220 SFGJKWKWBLUPND-GFCCVEGCSA-N 225.332 1.262 30 40 BDEB CC(C)Cc1[nH]c(=O)c(C#N)c2c1CCC2 8666605 QOUMCRXJXXVERM-UHFFFAOYSA-N 216.284 1.934 30 40 BDEB in-vitro O=C(O)CCC/C(=N\O)c1cccnc1 4114407 KESQLQXBOASSJB-FMIVXFBMSA-N 208.217 1.515 30 40 BDEB N#Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1 6225307 PZBGBPMUKMYPMZ-GFCCVEGCSA-N 230.267 1.467 30 40 BDEB N=C1NNC(=N)C1=NNc1ccccc1Cl 4477382 JKACLBIIPVXTHA-UHFFFAOYSA-N 236.666 1.170 30 40 BDEB CCC[C@H]1NC(=S)N(N)C(C)=C1C(C)=O 408732090 RVMIFKKUDZFQGK-MRVPVSSYSA-N 227.333 1.082 30 40 BDEB CC[C@H](C)n1c(O)cc(C)c(C#N)c1=O 9486381 DQIPDCAJGPCWSN-QMMMGPOBSA-N 206.245 1.705 30 40 BDEB C=CCNC(=O)N[C@H]1CSC1(C)C 282903061 UJWJVPNQJWFZPQ-ZETCQYMHSA-N 200.307 1.366 30 40 BDEB N/C(=N/O)c1cc(Cl)ccc1[N+](=O)[O-] 199796236 UDTAUEUKDYSDIJ-UHFFFAOYSA-N 215.596 1.343 30 40 BDEB N#Cc1cccc(Cn2ccc([N+](=O)[O-])n2)c1 43639505 FIVJGNQQFWAHCH-UHFFFAOYSA-N 228.211 1.711 30 40 BDEB COC(=O)c1cc(C#N)ccc1N1CCCC1=O 199823618 CSBDMYVLVPHNEO-UHFFFAOYSA-N 244.250 1.472 30 40 BDEB CNC(=NCCO[C@@H]1CCCC[C@H]1C)NC 195522485 KQPLZTOZDQSGTD-GHMZBOCLSA-N 227.352 1.377 30 40 BDEB N#CCNC(=O)CCCOc1ccccc1 4674960 LKNTXWGFWHQCAE-UHFFFAOYSA-N 218.256 1.485 30 40 BDEB C#CCn1c(=N)sc2cc(OC)ccc21 11919960 BGTMXJNFXGBYKF-UHFFFAOYSA-N 218.281 1.824 30 40 BDEB C[C@H](O)CCN(C)c1ccc(Cl)c(C#N)n1 78417128 CLQVXNAWTQJLHX-QMMMGPOBSA-N 239.706 1.814 30 40 BDEB N#CCc1ccc(N[C@@H]2SC(=O)NC2=O)cc1 4054436 CLTSPQXWKLFMKL-SNVBAGLBSA-N 247.279 1.474 30 40 BDEB N#CCOC(=O)c1ccc(N2CCCC2=O)cc1 6362478 NJQYIIAMKWVPHM-UHFFFAOYSA-N 244.250 1.494 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1cccc(F)c1 218640652 BKLOZBLSQNNRAM-OUAUKWLOSA-N 242.271 1.151 30 40 BDEB CCC[C@H](C#N)NC(=O)Cn1cc(C)cn1 69529359 FIKJMFCBKKOFJC-SNVBAGLBSA-N 220.276 1.000 30 40 BDEB C=CCOC[C@@H](O)COCc1ccccc1 34431819 UUMPBNVCDYQYSY-CYBMUJFWSA-N 222.284 1.767 30 40 BDEB in-vitro COC(=O)[C@@H](C#N)c1ccc(OC)c(OC)c1 49827094 DUGGTIYZQSBNOY-VIFPVBQESA-N 235.239 1.484 30 40 BDEB C=CCCC(=O)N1CC(Nc2ncccn2)C1 238822035 CWKQVFFSLSJOIO-UHFFFAOYSA-N 232.287 1.066 30 40 BDEB N#C[C@H](Cc1c(F)cccc1F)C(=O)O 585656306 CJVGYPIQMUITHT-LURJTMIESA-N 211.167 1.732 30 40 BDEB N#CC1(C#N)O[C@@H]1c1ccc([N+](=O)[O-])cc1 34612677 CNSCXIIEPGZPLP-SECBINFHSA-N 215.168 1.452 30 40 BDEB CC1=NN=C(O)/C1=N\Nc1ccc(C(=O)O)cc1 16161077 PYBMZEGWZJAZJG-UHFFFAOYSA-N 246.226 1.499 30 40 BDEB CN1CCc2[nH]c(=S)c(C#N)cc2C1 5343344 WKHDSLWYTOIAGN-UHFFFAOYSA-N 205.286 1.604 30 40 BDEB CCOC(=O)c1cc(C)c(C)n1CC#N 1857793355 YQLFCMRBYNUFQM-UHFFFAOYSA-N 206.245 1.805 30 40 BDEB C=CC/N=C1/N=C(C)[C@H](C(=O)OCC)S1 104282306 TZBXXJJVVBZVHF-OZEWEUHLSA-N 226.301 1.668 30 40 BDEB N#Cc1ccc(CNCCn2cccn2)cc1 42351632 UNCMOGZOZNZWLE-UHFFFAOYSA-N 226.283 1.545 30 40 BDEB C[C@H](C#N)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1 24724295 YUGACSAIYSXADB-NXEZZACHSA-N 244.250 1.781 30 40 BDEB N#CCCCN1CCC[C@H]1Cn1cccn1 69950949 WVBVVQNHERLRDO-LBPRGKRZSA-N 218.304 1.651 30 40 BDEB C#C[C@@]1(O)CCCC2=CC(=O)CC[C@@]21C 6482369 OZFDSMFYURTKRO-QWHCGFSZSA-N 204.269 1.830 30 40 BDEB COc1ccc(N/C(N)=N/C[C@@H]2CCCO2)cc1 225544497 QQNUYTMABPRHTQ-LBPRGKRZSA-N 249.314 1.601 30 40 BDEB CC(C)C/N=C(\N)Nc1ccc([N+](=O)[O-])cn1 225233264 FIBIMGMGXCXXDY-UHFFFAOYSA-N 237.263 1.372 30 40 BDEB C=CC[C@@H](C)[C@H](C)N1C[C@H](O)C[C@H]1C(=O)OC 97084381 OYUOCBIJPCJSRR-KXNHARMFSA-N 241.331 1.195 30 40 BDEB C=C(C)COc1cccc(F)c1C(N)=O 97376135 VUSGQOTXRGMWPJ-UHFFFAOYSA-N 209.220 1.880 30 40 BDEB O=CC1(c2cccc(Br)c2)COC1 95630828 NHUHQYFRHUGROL-UHFFFAOYSA-N 241.084 1.916 30 40 BDEB CNc1nn(-c2cc(C)cc(C)c2)nc1C#N 256045621 ADFCQSVUYWOKLF-UHFFFAOYSA-N 227.271 1.798 30 40 BDEB ON=Cc1nncc(-c2ccccc2)n1 261492866 MUCFVKVYEZRNGZ-UHFFFAOYSA-N 200.201 1.347 30 40 BDEB C=C(Cl)CN1CCC(CNC(C)=O)CC1 47772791 CDMNSFREOIMOQK-UHFFFAOYSA-N 230.739 1.587 30 40 BDEB C#CCOc1cc(/C=N/O)ccc1OC 100337309 VXHQLDWGWUAXRU-XYOKQWHBSA-N 205.213 1.515 30 40 BDEB COC(=O)c1sc(N(C)C)c(C#N)c1N 125211 YJNFNKKEZQZWAL-UHFFFAOYSA-N 225.273 1.055 30 40 BDEB C=C1C(=O)N(C)CC[C@H]1[C@H](CC)C(=O)OC 1711433 CPVXNWKMPNIHFB-VHSXEESVSA-N 225.288 1.220 30 40 BDEB C1[C@H]2C3C(C4C3[C@@H]3C[C@@H]4[C@H]4O[C@H]34)[C@H]1[C@H]1O[C@H]21 104146318 GRUYMPCCSKMLJH-STUHVICESA-N 216.280 1.299 30 40 BDEB C[C@@H](C#N)Sc1nnc(-c2cccnc2)n1C 28852873 RJAMZNWIZGPYMQ-QMMMGPOBSA-N 245.311 1.881 30 40 BDEB c1ccc(CO[C@H]2[C@@H]3CO[C@@H](O3)[C@H]3O[C@H]23)cc1 101035319 YVZYNXNBLFZJNU-WJTVCTBASA-N 234.251 1.094 30 40 BDEB CCO/C=N\c1c(N)ncnc1Cl 104388392 FDHNXWCDXLCLDF-QCDXTXTGSA-N 200.629 1.409 30 40 BDEB O=C1CCCC(=O)C1=C1N[C@H]2CCCC[C@H]2N1 12668089 UXEVLEVVUWGYOK-DTORHVGOSA-N 234.299 1.024 30 40 BDEB C[C@H](C#N)Oc1ccc(S(C)(=O)=O)cc1 48176472 LSOILKHIZSLKIH-MRVPVSSYSA-N 225.269 1.381 30 40 BDEB C[C@H](C#N)NC(=O)/C=C/c1ccsc1 68925584 GEKZTTOHLOLZMP-UFUPEUMYSA-N 206.270 1.790 30 40 BDEB C#CCNS(=O)(=O)c1ccc(F)c(Cl)c1 8225220 AFNOGCPWTFBVGK-UHFFFAOYSA-N 247.678 1.391 30 40 BDEB C[C@H]1CCCC[C@@]12NC(=O)N(CC#N)C2=O 9377854 QXVHFMDVFHFAMK-GZMMTYOYSA-N 221.260 1.011 30 40 BDEB C=CCn1c(N)nnc1SC[C@@H]1CCOC1 71793103 MPZPXKZLEJGPCC-MRVPVSSYSA-N 240.332 1.175 30 40 BDEB C=C[C@H](C)NC(=O)N1CCC[C@H](OC)C1 94039821 MYLMKSCVCKKFPB-UWVGGRQHSA-N 212.293 1.381 30 40 BDEB C#CC[C@H](C)OC(=O)c1c(C)nn(C)c1OC 79052391 PAWFVLSJQHSPMH-QMMMGPOBSA-N 236.271 1.306 30 40 BDEB CN(CC#N)Cc1ccccc1N(C)C 72596806 GHHVXHRAEDZKIU-UHFFFAOYSA-N 203.289 1.708 30 40 BDEB C[C@H](O)[C@H]1CCN(Cc2ccccc2C#N)C1 95993813 ZYKZEXTWTOMJBH-AAEUAGOBSA-N 230.311 1.761 30 40 BDEB Cc1cc(C(=O)N(C)CC#N)c(C)s1 69529306 QTUJKDPJUONDIF-UHFFFAOYSA-N 208.286 1.961 30 40 BDEB C#CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)O 71745706 RHJSEALENIKHQU-NSHDSACASA-N 227.260 1.378 30 40 BDEB N#Cc1ccc(OCC(=O)N2CCCC2)c(N)c1 42410769 BPKHTSSQLCOVDX-UHFFFAOYSA-N 245.282 1.142 30 40 BDEB COC(=O)[C@@H]1O[C@@]1(C)c1cc(F)ccc1F 84324092 IIIWYMBBXZEZEL-ONGXEEELSA-N 228.194 1.752 30 40 BDEB C=CCN(CC1CC1)S(=O)(=O)[C@@H](C#N)CC 95439847 ILEMZDXFEHRIEE-LLVKDONJSA-N 242.344 1.516 30 40 BDEB O=C1CSC(=S)N1/N=C/c1ccco1 16430094 VTLMZXCCVUYWJY-RUDMXATFSA-N 226.282 1.474 30 40 BDEB C/C(COc1ccccc1)=N\NC(N)=S 16953062 STZXVFVALYCLRE-XYOKQWHBSA-N 223.301 1.275 30 40 BDEB C#CCNC(=O)CN(C)[C@@H](C)c1ccc(C)cc1 40540611 MSEPLGKQOZOPJH-ZDUSSCGKSA-N 244.338 1.737 30 40 BDEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(C)OC(=O)C[C@@H]21 86432 OHLRVNRTMOJUKQ-CPFSXVBKSA-N 236.267 1.939 30 40 BDEB biogenic Cc1cc(C)n2nc(CCCN)c(C#N)c2n1 32627263 GUPNOXZMWSEBAV-UHFFFAOYSA-N 229.287 1.109 30 40 BDEB C#CCNC(=O)c1cc(OC)ccc1OC 22761942 URVJQKGLCKFYAT-UHFFFAOYSA-N 219.240 1.067 30 40 BDEB N#Cc1ccccc1/C=C/C(=O)NC1CC1 14183911 GMUQOXXEGIANOW-VMPITWQZSA-N 212.252 1.850 30 40 BDEB N#CCN1CCC[C@@H]1C(=O)OCc1ccccc1 68858510 YPSUMXKSGNXLMH-CYBMUJFWSA-N 244.294 1.718 30 40 BDEB C[C@H](C#N)S(=O)(=O)N(C)Cc1ccccc1 88475144 UWDQNRJXTSOFDO-SNVBAGLBSA-N 238.312 1.360 30 40 BDEB CCOC(=O)[C@@](C)(C#N)c1ccccc1[N+](=O)[O-] 3847646 YNGPNYQUVYTDNW-LBPRGKRZSA-N 248.238 1.939 30 40 BDEB biogenic O=C(O)[C@H]1CC=CC[C@H]1/C(O)=N/c1ncn[nH]1 35074029 MQTDUWUYHTUVJA-RQJHMYQMSA-N 236.231 1.060 30 40 BDEB Cc1c(C(=O)O)cnn1Cc1ccc(C#N)cc1 80045689 SHXCIBCJTMJLQN-UHFFFAOYSA-N 241.250 1.810 30 40 BDEB CCCCCc1c(N)cc(C#N)n1CC(N)=O 225857316 DTWRUEYSNSLRTK-UHFFFAOYSA-N 234.303 1.160 30 40 BDEB CC(=O)OC1(C#N)[C@@H](C)CN(C)C[C@@H]1C 85376170 YGPHKWXQVSFVPI-IUCAKERBSA-N 210.277 1.029 30 40 BDEB CCn1nnnc1/N=C(\O)c1ccccc1C 514946 PTRDCMIVRIOKMR-UHFFFAOYSA-N 231.259 1.638 30 40 BDEB COc1cccc(/C(C)=N/NC(N)=S)c1 5480180 KSFGISBKYIAEAI-KPKJPENVSA-N 223.301 1.252 30 40 BDEB O=C1OCC[C@H]1/N=C\c1ccccc1O 16953703 AOFGNLSTJHIJAX-JBBGTMGVSA-N 205.213 1.127 30 40 BDEB N#Cc1ccc(N2C[C@@H]3CCC[C@@]3(CO)C2)nc1 1888844188 VQHMUWPXOOXCQF-JSGCOSHPSA-N 243.310 1.552 30 40 BDEB O=S(=O)(Cc1ccccc1)C[C@@H]1CO1 36603 URJHRUNEWOBDPW-JTQLQIEISA-N 212.270 1.000 30 40 BDEB COc1ccc(-n2cnc(C#N)c2N)cc1 1389771 OXQWYPZAYYCJMG-UHFFFAOYSA-N 214.228 1.335 30 40 BDEB C[C@](C#N)(Cc1ccccc1F)C(=O)O 57494390 WFUABMCQKXFVSY-LLVKDONJSA-N 207.204 1.983 30 40 BDEB NC1=C(O)C(=O)[C@@H](c2ccccc2F)O1 103606071 RJHORQBBYJLXJW-SECBINFHSA-N 209.176 1.152 30 40 BDEB C=C(C)Cn1c(=O)n(C)c(=O)c2ccccc21 70666333 ZWPWPMDMWVUIPY-UHFFFAOYSA-N 230.267 1.276 30 40 BDEB biogenic COc1ccc(OCCn2cnc(C#N)n2)cc1 14143364 KBPSGUDBCDKLBT-UHFFFAOYSA-N 244.254 1.237 30 40 BDEB N#CCOC(=O)c1cc2ccccc2[nH]1 5531701 BNXQBNHLBJCJGP-UHFFFAOYSA-N 200.197 1.848 30 40 BDEB c1ccc(CN2CCN(C[C@H]3CO3)CC2)cc1 19276755 BMBBIQDCHKBYNH-AWEZNQCLSA-N 232.327 1.203 30 40 BDEB c1ccc(N2CCN(C[C@@H]3CO3)CC2)cc1 19390140 ODICSUWNOCWVPI-CYBMUJFWSA-N 218.300 1.207 30 40 BDEB C[C@H]1CCCC[C@]12NC(=O)N(CC#N)C2=O 9377852 QXVHFMDVFHFAMK-KWQFWETISA-N 221.260 1.011 30 40 BDEB Cc1nnnn1Cc1cc(C#N)ccc1F 97227857 UHCCHZICVOPQOM-UHFFFAOYSA-N 217.207 1.041 30 40 BDEB CCc1ccccc1C(=O)N[C@@](C)(C#N)COC 95975765 LJPXAMKNEYTXKT-AWEZNQCLSA-N 246.310 1.907 30 40 BDEB N#CCNC(=O)c1cnc(-c2ccccc2)nc1 523671247 XDFIAHGXGGSAPG-UHFFFAOYSA-N 238.250 1.397 30 40 BDEB N#Cc1c(-n2cnnn2)sc2c1CCCC2 217578725 NTDSVCVDBWFLRA-UHFFFAOYSA-N 231.284 1.474 30 40 BDEB COc1cccc(-c2cc[nH]c(=O)c2C#N)c1 41246844 KKVIOYJHAAYCNK-UHFFFAOYSA-N 226.235 1.922 30 40 BDEB N#Cc1cc(C=O)ccc1OC[C@H]1CCCO1 236415021 LTBMTZLPGMXNLM-GFCCVEGCSA-N 231.251 1.929 30 40 BDEB COCCn1c(N)nc2cc(C#N)ccc21 675081499 FODNMLFTLWDTJZ-UHFFFAOYSA-N 216.244 1.137 30 40 BDEB C=CCCS(=O)(=O)Nc1ccc(O)cc1F 97114040 XVYCVRPENDAFOW-UHFFFAOYSA-N 245.275 1.849 30 40 BDEB C[C@H](C[S@@](C)=O)N(C)c1ccc(C#N)cn1 97373109 KWQHBANSBUDQFD-ABKXIKBNSA-N 237.328 1.156 30 40 BDEB C#CCOc1ccc(C(=O)OCC)cc1 2159438 DOPMGPGSHHDYRD-UHFFFAOYSA-N 204.225 1.875 30 40 BDEB C=CCOc1ccc(NC(N)=S)cc1 16887613 NBLMCDLYNHWMCH-UHFFFAOYSA-N 208.286 1.907 30 40 BDEB O=C(/C=C/c1ccco1)CCN1CCOCC1 16889939 BTERMAXWAWDWAN-ONEGZZNKSA-N 235.283 1.584 30 40 BDEB CC1(C)C=Cc2cc(/C(N)=N\O)ccc2O1 4362101 RKUXDCXGCHMDHC-UHFFFAOYSA-N 218.256 1.965 30 40 BDEB C=C(C)CN1CCN(Cc2ccco2)CC1 40475948 FSQDICHIVZVZTB-UHFFFAOYSA-N 220.316 1.973 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H](C#N)C[C@@H](CO)C1 1857794261 PFLWCKNZCMFMGY-VHSXEESVSA-N 240.303 1.375 30 40 BDEB N#Cc1cccnc1NC1CCC(O)CC1 36999019 VECYBVRSUGIFCI-UHFFFAOYSA-N 217.272 1.669 30 40 BDEB COCCOC(=O)[C@H](C#N)C(C)(C)CC(C)=O 1697010 MSTSPAVZQSJDDA-JTQLQIEISA-N 241.287 1.321 30 40 BDEB CSC(=S)N(C)/N=C/c1ccccn1 1729144 KFGWPDLLHQSBGF-YRNVUSSQSA-N 225.342 1.995 30 40 BDEB CC1(C)C[C@]2(C)OC(=N)[C@@]1(C#N)C2(C#N)C#N 4565093 PERGIMFAIDAJHC-CMPLNLGQSA-N 228.255 1.726 30 40 BDEB C[C@H]1[C@@]2(C#N)C(=N)N=C3O[C@@]1(C)O[C@H](C)[C@@]32C#N 102930544 CWFULRGXCRZMDM-BWPVDHTOSA-N 244.254 1.197 30 40 BDEB CC1(C)[C@]2(C(=O)O)CC[C@]1(C)/C(=N\N)C2 103088529 RHFYQGSVOPZKPI-RWUOYMPMSA-N 210.277 1.602 30 40 BDEB N#CCOC(=O)CCc1ccc(C#N)cc1 12953269 LWZZBNCRHQETNT-UHFFFAOYSA-N 214.224 1.558 30 40 BDEB C=CCn1c(CCOC)ccc1C(=O)OC 226030765 AHKGHRRQDDLUPE-UHFFFAOYSA-N 223.272 1.650 30 40 BDEB N#Cc1c(N)cc(N)nc1N1CCCCCC1 44018800 UDKSHMLIYXMUKP-UHFFFAOYSA-N 231.303 1.498 30 40 BDEB C[C@H](NCC#N)c1cn(-c2ccccc2)nn1 97374675 XIEQZIHJPDXOSW-JTQLQIEISA-N 227.271 1.441 30 40 BDEB C=CCNS(=O)(=O)c1ccc(CC)cc1 13939067 BYTADPHYMPKVGL-UHFFFAOYSA-N 225.313 1.713 30 40 BDEB CO[C@H]1CN(Cc2ccc(C#N)cc2)C[C@H]1OC 234868784 DTMHAIYJMLKPLJ-OKILXGFUSA-N 246.310 1.404 30 40 BDEB CC[C@@H](C)NC(=O)CNc1cccc(C#N)c1 20051416 NPAQGDHEVXFMIG-SNVBAGLBSA-N 231.299 1.885 30 40 BDEB C=CCNC(=O)CSc1nccn1CC 40485684 HXUDMQCVAFIGRA-UHFFFAOYSA-N 225.317 1.297 30 40 BDEB CCOC(=O)c1c(N)c(C#N)cn1CC 20594298 HLXRQEFVXYWAHW-UHFFFAOYSA-N 207.233 1.139 30 40 BDEB C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccccn1 20754168 JUGMUBINNPHZLG-CXUHLZMHSA-N 243.270 1.309 30 40 BDEB N#Cc1cccc(NC(=O)NC2CC2)c1 32627224 AZNAUMIYMPSVLR-UHFFFAOYSA-N 201.229 1.842 30 40 BDEB in-vitro C#CCNC(=O)c1cc(Br)c[nH]1 22762668 CMAZHDPBFWCHQQ-UHFFFAOYSA-N 227.061 1.140 30 40 BDEB C[C@H]1CCCN(CC(=O)N[C@](C)(C#N)C2CC2)C1 105927703 NRNMEMRVIBJUGY-SMDDNHRTSA-N 249.358 1.527 30 40 BDEB N#Cc1ccccc1N1CCCOC1=O 93965144 JEKQTBCZRKIUON-UHFFFAOYSA-N 202.213 1.905 30 40 BDEB in-vitro N#CCOC(=O)c1ccc(Cn2cccn2)cc1 10643299 GJBFOZHGRHFCHC-UHFFFAOYSA-N 241.250 1.612 30 40 BDEB Cc1nc(C#N)ccc1I 71256524 SPNVUACDKQPMBW-UHFFFAOYSA-N 244.035 1.866 30 40 BDEB CCOC(=O)[C@H](C#N)c1ccc(F)cc1 44197755 YZIJMEOFJVECDM-SNVBAGLBSA-N 207.204 1.996 30 40 BDEB N#Cc1cc(C=O)cn1-c1nccs1 225299251 ZKRCACNNZLXESI-UHFFFAOYSA-N 203.226 1.618 30 40 BDEB CN/C(N)=N/CCCOc1ccc(F)cc1 252495271 OPAYHHGQISMXEW-UHFFFAOYSA-N 225.267 1.129 30 40 BDEB C[C@H]1CCCN(CCN=C(N(C)C)N(C)C)C1 252501472 UFLYPNPEYOMWQA-LBPRGKRZSA-N 240.395 1.198 30 40 BDEB O=C1C=C(Cl)C(=O)c2c(O)cccc21 34535205 IWGFPHWJRMEFMO-UHFFFAOYSA-N 208.600 1.894 30 40 BDEB Cc1noc(COc2cccc(C#N)c2)n1 20253729 WFQKIRNIHDWUTJ-UHFFFAOYSA-N 215.212 1.829 30 40 BDEB CC1=C(C(=O)c2ccccc2)CNC(=S)N1 96602 BDQIEAKGMAFSGP-UHFFFAOYSA-N 232.308 1.621 30 40 BDEB O=C(O)C#CC[C@H](O)CCc1ccccc1 1628089 GLWSJJGROBIGJV-LBPRGKRZSA-N 218.252 1.458 30 40 BDEB N#CC[C@@H](O)CNC(=O)c1ccccc1Cl 2243960 UYUPQVPOCVKFBJ-MRVPVSSYSA-N 238.674 1.344 30 40 BDEB N#Cc1ccnc(OC[C@H]2CCCCO2)c1 19519411 WJHBOWYDVMUODQ-LLVKDONJSA-N 218.256 1.901 30 40 BDEB C[C@@]12CC[C@@H](C/C1=N\N)[C@@]2(C)CC(=O)O 225603765 LQAONRUOCAOQEY-LPLWWPNRSA-N 210.277 1.602 30 40 BDEB C#CCN(CC#N)C(=O)c1cc(C(C)=O)cs1 252499197 RWXWXYCRRFALNE-UHFFFAOYSA-N 246.291 1.550 30 40 BDEB C=C(Br)CN1CCC[C@H]1C(=O)OC 50048400 CSYGHVVTIXYWHB-QMMMGPOBSA-N 248.120 1.532 30 40 BDEB COCCn1c(N)nc2cccc(C#N)c21 675081666 HMHCUHOFYGKHPX-UHFFFAOYSA-N 216.244 1.137 30 40 BDEB CC/C(=N\NC(N)=S)c1ccc(C)cc1O 55134847 QFPYMKPUQBDMRZ-UKTHLTGXSA-N 237.328 1.648 30 40 BDEB COc1ccccc1CN/C(N)=N/[C@H]1C[C@@H]1C 69973479 SRCPYFIVNMDLAI-ONGXEEELSA-N 233.315 1.508 30 40 BDEB N#Cc1ccc(CN2CCC(O)CC2)cc1 15306838 NYAOZPISCGYEAV-UHFFFAOYSA-N 216.284 1.515 30 40 BDEB C/C(=N\N=C\N(C)C)c1cnc2ccccc2n1 16136759 JWXJZIWDBODMAY-SVGWRPMHSA-N 241.298 1.944 30 40 BDEB CC(C)CNC(=S)N/N=C/c1ccncc1 5452707 GWYHBBSOKQEKRU-RIYZIHGNSA-N 236.344 1.536 30 40 BDEB COc1c(Br)cncc1C#N 307446664 WSOPRNJIPWNMQH-UHFFFAOYSA-N 213.034 1.724 30 40 BDEB C=CC#CC[N+](CC)(CC)CC#CCO 2296237 WGVUJXIXHRSKSC-UHFFFAOYSA-N 206.309 1.028 30 40 BDEB CSC/C(O)=N/c1nc(C(F)(F)F)n[nH]1 28987543 YFXQLPBOEIVEDA-UHFFFAOYSA-N 240.210 1.775 30 40 BDEB CCn1ncc(C(=O)/C=C/N(C)C)c1C 2534782 VBNOLQMZGHJCPF-VOTSOKGWSA-N 207.277 1.469 30 40 BDEB C=CCN1CCN(C[C@@H](O)C(C)(C)C)CC1 69630565 BJGSTTHESVKNOV-GFCCVEGCSA-N 226.364 1.197 30 40 BDEB CSc1nsc(SCC#N)n1 5059846 UPVYDEGUEDTGMD-UHFFFAOYSA-N 203.317 1.876 30 40 BDEB CC(=O)C1=C(O)C(=O)N[C@H]1c1ccc(C)cc1 4453212 AEFVKYPPYPWMOJ-NSHDSACASA-N 231.251 1.567 30 40 BDEB Cc1cc(C)c(C#N)c(S[C@@H]2CCOC2=O)n1 5643207 XWHUUKWPKVXPQE-SNVBAGLBSA-N 248.307 1.978 30 40 BDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCCCC1 7016058 SMUSHFNEKWTHJN-ZDUSSCGKSA-N 237.347 1.527 30 40 BDEB COc1cc(C#N)ccc1O[C@H](C)C#N 7470607 JWFANDTYSBICOC-MRVPVSSYSA-N 202.213 1.858 30 40 BDEB C=CC[C@H](C)[C@H](C)N1CCO[C@H](C(=O)OC)C1 97084369 BMMYESWWAKQMGY-SRVKXCTJSA-N 241.331 1.461 30 40 BDEB CCc1noc(C)c1Cn1cnc(C#N)c1C#N 97146061 CAHGROLPTLLCMS-UHFFFAOYSA-N 241.254 1.534 30 40 BDEB NC(=O)c1ccc(/C(N)=N/O)c2ccccc12 98071523 PDSSSVUAUPXRFQ-UHFFFAOYSA-N 229.239 1.033 30 40 BDEB N#Cc1ccccc1NC(=O)/C=C\C(=O)O 34689389 QJUDSOIUMWQRET-WAYWQWQTSA-N 216.196 1.138 30 40 BDEB N#C[C@@H](Cc1ccccc1)N1CCOCC1 35229590 LRCCINITXSOQDZ-CYBMUJFWSA-N 216.284 1.453 30 40 BDEB N#C[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1 217839129 ISBGAIMQIKSEHE-SSDOTTSWSA-N 217.184 1.611 30 40 BDEB c1ccc(CN2CC[C@H]([C@@H]3CO3)C2)cc1 217533529 IUMMLOACSOTXSI-STQMWFEESA-N 203.285 1.907 30 40 BDEB CN(CC#N)C(=O)c1ccc2cc[nH]c2c1 69414538 XTLUJUVCDMSHMV-UHFFFAOYSA-N 213.240 1.763 30 40 BDEB N/N=C(\N)N(Cc1ccccc1)c1ccccc1 5934178 DWWJJYKLOVYRIT-UHFFFAOYSA-N 240.310 1.882 30 40 BDEB CN1C(=O)CS/C1=N/c1ccccn1 13223963 DYASNZXKDGYIPN-PKNBQFBNSA-N 207.258 1.274 30 40 BDEB COC1=CC(=O)c2c(c(C=O)c(C)n2C)C1=O 13556125 ICLHAJWLRKVXHQ-UHFFFAOYSA-N 233.223 1.055 30 40 BDEB COc1ccc(C(=O)/C=C\NCC#N)cc1 16216138 XGXIHFPWYIOWCA-VURMDHGXSA-N 216.240 1.505 30 40 BDEB CCS(=O)(=O)Nc1cccc(C#N)c1 19440806 XKDPXMIPXVALCN-UHFFFAOYSA-N 210.258 1.320 30 40 BDEB COc1ccc(/C=C\C(=O)/C=C(/O)C(=O)O)cc1 102417736 CCBVIZCVWBKHIQ-WESRCBBHSA-N 248.234 1.804 30 40 BDEB CCOC(=O)c1ccc(OCC#N)cc1 1578022 OPECUFOYIBBNNV-UHFFFAOYSA-N 205.213 1.766 30 40 BDEB in-vitro C=CCOC[C@H]1CNCc2nnn(CC3CC3)c21 107488376 GCDAJKSTSMTNAY-LLVKDONJSA-N 248.330 1.078 30 40 BDEB N#Cc1cccc(Oc2ccc3nnnn3n2)c1 12748165 YINAFODFWVTFTG-UHFFFAOYSA-N 238.210 1.183 30 40 BDEB O=C1c2ccccc2C(=O)N1CC[C@@H]1CO1 5552486 KPQFNAHIBWPUSX-MRVPVSSYSA-N 217.224 1.072 30 40 BDEB C=CCNC(=O)N(C)CCN(C)c1ccccc1 71886630 RICJIRFRCIDKLE-UHFFFAOYSA-N 247.342 1.950 30 40 BDEB N#CCNC(=O)CSCc1ccco1 71916012 ABBZKTRDRMNDPI-UHFFFAOYSA-N 210.258 1.153 30 40 BDEB CC#CCN1C(=O)CC(CC)(CC)C1=O 97144619 KTQIXYHQCTVAPW-UHFFFAOYSA-N 207.273 1.575 30 40 BDEB C=CCCCOC(=O)c1cc(C(N)=O)cn1C 88817720 SDVGPZAFTLLHTI-UHFFFAOYSA-N 236.271 1.247 30 40 BDEB CC[C@H](CC#N)NC(=O)c1cscn1 62357370 QBFBOOJNTBDFLI-SSDOTTSWSA-N 209.274 1.565 30 40 BDEB COc1cc(C#N)ccc1OCCN(C)C 11798692 RCUCEBNAIPYRHF-UHFFFAOYSA-N 220.272 1.507 30 40 BDEB in-vitro COc1ccc(/N=C2/C=CC(=O)O2)cc1 12403095 FSLOMWIJWIXRQY-BENRWUELSA-N 203.197 1.838 30 40 BDEB COc1cc(CNc2ccc(C#N)cn2)ccn1 36395064 IESOTUNDPJVKQZ-UHFFFAOYSA-N 240.266 1.969 30 40 BDEB CCNC(=S)N/N=C(\C)c1ccc[nH]1 7008367 RUPFKYFNBYJOOM-KPKJPENVSA-N 210.306 1.223 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ncccn1 856200478 RHOAEJIYPJWOCR-PHIMTYICSA-N 229.283 1.800 30 40 BDEB C#CCN(C(C)=O)c1ccc(C(=O)OC)cc1 387579 FHYBFSZBHYSFNI-UHFFFAOYSA-N 231.251 1.459 30 40 BDEB Cc1cccc(C(=O)C[n+]2ccccc2)c1O 1666252 QCKRJXLAQJRYAQ-UHFFFAOYSA-O 228.271 1.871 30 40 BDEB O=C1C[C@H](c2ccccc2)CC(=N/O)/C1=N\O 100938141 UFWIQFLJKIESDI-QWBSTHFDSA-N 232.239 1.794 30 40 BDEB N#Cc1ccc(NCc2ccncc2)nc1 20019393 OYRZFZNRLFDBAN-UHFFFAOYSA-N 210.240 1.960 30 40 BDEB N#Cc1cccc([C@@H]2NC(=O)[C@@H]3CCCCN32)c1 65592492 VCIQAEJIYHXXLY-QWHCGFSZSA-N 241.294 1.541 30 40 BDEB C/C=C/CC/C=C/CC(=O)[C@@H]1O[C@@H]1C(N)=O 4556380 SAPZVGRYQFNLJK-IOGJPOOJSA-N 223.272 1.111 30 40 BDEB C[C@@](C#N)(NC(=O)CN1CCCCC1)C1CC1 7016061 AMVLLHWGCKBBSY-ZDUSSCGKSA-N 235.331 1.281 30 40 BDEB C#CCNC(=O)CN1c2ccccc2CC[C@@H]1C 7217666 XEWLYJHNNMBBGN-LBPRGKRZSA-N 242.322 1.577 30 40 BDEB N#Cc1ccc(NC(=O)C2CCNCC2)cc1 19411052 NUPOLOKBKIZZPM-UHFFFAOYSA-N 229.283 1.496 30 40 BDEB in-vitro CC(C)(C)SCC(=O)NC1(C#N)CC1 96414458 FKZIZDKRHACDQD-UHFFFAOYSA-N 212.318 1.690 30 40 BDEB CN1CCc2nc(Cl)c(C#N)cc2C1 62720764 HUNBSCGFAVDODA-UHFFFAOYSA-N 207.664 1.595 30 40 BDEB C=CCNC(=O)[C@@H](C)Sc1ncc[nH]1 78991381 IBTLWZKIQLPRMB-SSDOTTSWSA-N 211.290 1.193 30 40 BDEB CCS(=O)(=O)[C@@H](C=O)C1CCCC1 217735060 RLKUUWFYQSDWLA-VIFPVBQESA-N 204.291 1.179 30 40 BDEB C[C@H](CNC(=O)CC#N)c1ccccc1 72226804 BUDQETVKICQZAU-SNVBAGLBSA-N 202.257 1.820 30 40 BDEB CN(Cc1cnn(C)c1)c1ccnc(C#N)c1 60537900 XDAYXSULHQAYQR-UHFFFAOYSA-N 227.271 1.323 30 40 BDEB CCC(=O)O/N=C(\N)Cc1ccccc1 226102557 ICKKEODMCCOBNI-UHFFFAOYSA-N 206.245 1.455 30 40 BDEB F[C@@H](C(F)(F)F)C(F)(F)OC[C@@H]1CO1 80440382 JMOAWAFFKGTPJU-IMJSIDKUSA-N 224.100 1.895 30 40 BDEB Cc1cc(C)n(C/C(O)=N/c2nc(C)nn2C)n1 97374353 UTWZXAIOHPVSLN-UHFFFAOYSA-N 248.290 1.225 30 40 BDEB N#CC1(N2CCCC2)CCN(CC2CC2)CC1 95459854 OKCFRRMJWJXQHJ-UHFFFAOYSA-N 233.359 1.850 30 40 BDEB Cc1cc(N2CCOCC2)c(C#N)cc1[N+](=O)[O-] 261506808 BDVKOULWBRBESY-UHFFFAOYSA-N 247.254 1.612 30 40 BDEB CN(C)c1ccc(C#CCCCO)cc1 95633021 KDEFBZRCAXQQAX-UHFFFAOYSA-N 203.285 1.877 30 40 BDEB N#Cc1ccc(N2CCNCC2)c(Cl)c1 62790333 MXPSPUJYQPNITO-UHFFFAOYSA-N 221.691 1.621 30 40 BDEB in-vitro C=CCNc1cc(C(N)=O)ccc1OC 89104638 QYGQZBAQHYVAQX-UHFFFAOYSA-N 206.245 1.392 30 40 BDEB N#CCN(CC#N)C(=O)NC1CCCCC1 16137816 MVKRNKHZTNJTEB-UHFFFAOYSA-N 220.276 1.378 30 40 BDEB N#CN/C(=N\C[C@@H]1CCCO1)Nc1cccnc1 17121557 IRAFXUUCZUZRLB-NSHDSACASA-N 245.286 1.099 30 40 BDEB C/C(=N\NC(=S)N1CCCC1)c1cnccn1 5496037 VYYCUPFQSXZZSA-NTEUORMPSA-N 249.343 1.171 30 40 BDEB CSCCCCC/N=C(\N)N1CCOCC1 187051665 NCTQGLXLVGLFSK-UHFFFAOYSA-N 245.392 1.167 30 40 BDEB N#Cc1cccc(N2C[C@@H]3CCC[C@@]3(CO)C2)n1 1888844107 KFSINBGRCBBSSJ-FZMZJTMJSA-N 243.310 1.552 30 40 BDEB CN(CCc1ccncc1)c1nccc(C#N)n1 231897505 ZTFKRWRFRZTUAZ-UHFFFAOYSA-N 239.282 1.422 30 40 BDEB C=CCNc1sc2c(N)nc(N)nc2c1C#N 3090144 YPDYIYLIFIOXLK-UHFFFAOYSA-N 246.299 1.325 30 40 BDEB N#Cc1cc(F)ccc1N1CCC(O)CC1 82516586 UMBYJEDTIBLGOW-UHFFFAOYSA-N 220.247 1.658 30 40 BDEB O=C(NO)c1ccc2ccccc2c1O 19436641 IVIFHBRWCULHPZ-UHFFFAOYSA-N 203.197 1.664 30 40 BDEB in-vitro CC1(C)[C@]2(C(=O)NO)CC[C@@]1(C)[C@@H](O)C2 217592956 ICEUUZZLXOWAFH-BKDNQFJXSA-N 213.277 1.069 30 40 BDEB Cc1s/c(=N/N=C/c2ccccc2O)[nH]c1O 36643820 XPVKYJWPPIVXAY-WUXMJOGZSA-N 249.295 1.731 30 40 BDEB CN(C)C(=NCCc1cccnc1)N(C)C 252484395 FVFVGOULFDXKEZ-UHFFFAOYSA-N 220.320 1.103 30 40 BDEB C#CCn1nc(-c2ccc(F)cc2)ccc1=O 165909068 NDEZBUJTPRWWEY-UHFFFAOYSA-N 228.226 1.683 30 40 BDEB N#CCCCCS(=O)(=O)c1ccccn1 68556995 HJUZWUGKKQWKSL-UHFFFAOYSA-N 224.285 1.549 30 40 BDEB CC1(C)OB([C@@H]2CCCCN2)OC1(C)C 169983694 VSZMMHJFTSAPAX-VIFPVBQESA-N 211.114 1.760 30 40 BDEB C#Cc1cnn2c1CN(C(=O)OC(C)(C)C)CC2 958678549 UBWIYZZAPOSXQT-UHFFFAOYSA-N 247.298 1.615 30 40 BDEB C#CCN(C(C)=O)c1ccc(OC)cc1 387578 CIADYKMDIHZVGR-UHFFFAOYSA-N 203.241 1.681 30 40 BDEB CO/N=C(/C(=O)OC)c1ccccc1C 34597314 YCINJZQUXAFTQD-ZRDIBKRKSA-N 207.229 1.519 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@H](C#N)C(=O)C1 94967038 TZSKJTYCMOGQAE-QMMMGPOBSA-N 224.260 1.336 30 40 BDEB C=CCn1c(C#N)ccc1Cn1ccnc1 78404676 KQKUSPFQZDNOCI-UHFFFAOYSA-N 212.256 1.791 30 40 BDEB C#CCOc1ccc2nc3n(c(=O)c2c1)CCC3 218793969 TZHFGDQBRUOVIE-UHFFFAOYSA-N 240.262 1.355 30 40 BDEB N#CCC(=O)N1CCCC[C@H]1c1ncc[nH]1 82275231 XSTTZEBJTMYRFU-VIFPVBQESA-N 218.260 1.377 30 40 BDEB N#CCN1CCC(OC[C@H]2CCCCO2)CC1 84544100 MVUJDSNUQDQCBL-CYBMUJFWSA-N 238.331 1.560 30 40 BDEB Cc1nc(NC(=O)c2cccc(C#N)c2)n(C)n1 97111938 UUYVXNPRBYGSJE-UHFFFAOYSA-N 241.254 1.248 30 40 BDEB COC(=O)CCC(=O)C#Cc1ccccc1 196449959 VIVMTESOZUPDNJ-UHFFFAOYSA-N 216.236 1.560 30 40 BDEB C/C(=N\N)c1cc2ccccc2oc1=O 5369875 QELUSRHIJXNCDN-NTUHNPAUSA-N 202.213 1.476 30 40 BDEB CN1CCN(/N=C/c2ccccc2)CC1 6792277 XMKHKIYQYDPWJF-ACCUITESSA-N 203.289 1.268 30 40 BDEB O=C1c2ccccc2C(=O)N1CCC[C@H]1CO1 1585949 DDJPULUYCYQIBS-VIFPVBQESA-N 231.251 1.462 30 40 BDEB N#Cc1ccsc1NC(=O)[C@H]1CCCO1 10250908 QHVZOBVASNRHRU-MRVPVSSYSA-N 222.269 1.737 30 40 BDEB CC(C)(C)[C@H](O)CNc1ccc(C#N)cn1 71900432 DIDWPOIOMNZORW-SNVBAGLBSA-N 219.288 1.772 30 40 BDEB CCCS(=O)(=O)OC[C@@H]1CCCCC[C@@H]1N 95469482 UPXNEKBNTYSUBS-QWRGUYRKSA-N 249.376 1.650 30 40 BDEB C#CC(=O)Nc1cccc(F)c1C(=O)O 35306023 SRCDVJNHNAGOFU-UHFFFAOYSA-N 207.160 1.096 30 40 BDEB COc1ccc2c(c1)[C@@H]1O[C@@H]1[C@@H](C)N2C(C)=O 252508496 XOFRSZYRKITHMQ-BLBGDKDGSA-N 233.267 1.890 30 40 BDEB CC(=O)C/C(C)=N/N=C(/N)c1ccccc1 6373587 IONIXBFKBBKEBR-NTEUORMPSA-N 217.272 1.747 30 40 BDEB CCNC(=O)N(O)C1(C#N)CCCCC1 17020604 NHAOFBSQCMQWEN-UHFFFAOYSA-N 211.265 1.634 30 40 BDEB NNC(=S)N/N=C/c1ccc(Cl)cc1 19898974 AGQHKBGGNXPYKJ-VZUCSPMQSA-N 228.708 1.012 30 40 BDEB N#CC1(C#N)[C@@H]2C=C[C@H](CC2)C1(C#N)C#N 100135769 GFDRDNGZQZLSRI-NXEZZACHSA-N 208.224 1.650 30 40 BDEB COc1ccc(-c2noc(N)c2C#N)cc1 11851111 KCLSVXJJMKLTCZ-UHFFFAOYSA-N 215.212 1.804 30 40 BDEB C[C@H]1CCCC(C)(C)[C@@]1(O)C#CC(=O)O 1599882 CLECYQRDJATPOF-JOYOIKCWSA-N 210.273 1.652 30 40 BDEB C=CCC[C@@]1(C)NN=C2N=C(O)C(C)=NN21 4279904 NUSJWFVPEILRHU-JTQLQIEISA-N 221.264 1.191 30 40 BDEB C=CCN1CCN(CCOC)[C@H](CC)C1 69840628 OPZOKQKAKRQNBX-GFCCVEGCSA-N 212.337 1.215 30 40 BDEB COc1ccc2c(c1OC)CC/C2=N\O 41215666 QRSIYDVIAGAHNA-FMIVXFBMSA-N 207.229 1.828 30 40 BDEB C#CCNC(=O)c1ccc(OC)cc1F 12867095 JYDLVOHDTFGPDQ-UHFFFAOYSA-N 207.204 1.197 30 40 BDEB CCOC(=O)c1c(C)[nH]c(/C=N\O)c1O 17299516 WLZLJGKPIZGSMP-WMZJFQQLSA-N 212.205 1.014 30 40 BDEB Cc1cc(OC(F)F)c(C(=O)NCC#N)s1 71907593 WHAUKZFHSCCAAS-UHFFFAOYSA-N 246.238 1.911 30 40 BDEB COC(=O)c1cccc(-n2ncc(C#N)c2N)c1 75146617 GGZIYWNQYFRJRV-UHFFFAOYSA-N 242.238 1.113 30 40 BDEB C#CCNC(=O)N[C@H]1CCCc2ccccc21 32870356 FKMIXUGXWJCILU-ZDUSSCGKSA-N 228.295 1.996 30 40 BDEB CCS(=O)(=O)[C@@](C)(Br)C#N 96522100 XMZKQDHZCLECIQ-RXMQYKEDSA-N 226.095 1.056 30 40 BDEB COC1=C[C@@H](/C=N/O)[C@](Cl)(OC)C=C1 95931626 PTRFXBFONBCLFF-BTNKMJATSA-N 217.652 1.744 30 40 BDEB C=CCCC(=O)N[C@@H](CC(C)C)C(=O)O 54399337 IGVCLRHXEYJCMU-VIFPVBQESA-N 213.277 1.568 30 40 BDEB C/C(=N\NC(=S)NC(C)C)c1ccco1 13684391 ROIKJQRMFJRDFP-XYOKQWHBSA-N 225.317 1.876 30 40 BDEB CC(C)OS(=O)(=O)c1ccc(N)cc1 20155393 CLZLODXSGKARMX-UHFFFAOYSA-N 215.274 1.383 30 40 BDEB COCC1=C(C)C[C@@H](CC(=O)OC)C1=O 1608300 DOBFNNRWIBZGFH-QMMMGPOBSA-N 212.245 1.101 30 40 BDEB C[C@H](C#N)OC(=O)c1ccc([N+](=O)[O-])cc1N 25433354 XEFSDEJBSADEMM-ZCFIWIBFSA-N 235.199 1.246 30 40 BDEB N#Cc1cccc(-c2nnc(S)o2)c1 26513603 WGDXWQZBXRKGBU-UHFFFAOYSA-N 203.226 1.897 30 40 BDEB CN(C)/N=C/c1ccc(C(=O)C(F)(F)F)o1 8754435 QAKSJPTYUYRKJC-WLRTZDKTSA-N 234.177 1.920 30 40 BDEB N#Cc1ncn(Cc2ccccc2Cl)n1 14142943 HFUMATWFUIIBTF-UHFFFAOYSA-N 218.647 1.851 30 40 BDEB Cc1nnc(S)n1/N=C/c1ccncc1 5730850 HULGOPLMMHSATQ-IZZDOVSWSA-N 219.273 1.152 30 40 BDEB C#CCNC(=O)N[C@@](C)(CO)C1CCCCC1 96461488 DSYXMMNBQFOJOE-ZDUSSCGKSA-N 238.331 1.250 30 40 BDEB Cc1nn(C)c(C)c1[C@@H]1CCCN1CC#N 75132324 PUFVPMBTQKURLB-NSHDSACASA-N 218.304 1.697 30 40 BDEB CO[C@@H](Cn1cnc(C#N)n1)c1ccc(F)cc1 530098405 UZJAESMHAQGKSQ-NSHDSACASA-N 246.245 1.677 30 40 BDEB CCOc1cncc(C(=O)N2CC[C@H]3O[C@@H]3C2)c1 242728156 YVINNRWSOAZNDM-VXGBXAGGSA-N 248.282 1.094 30 40 BDEB CCC1CCC(N(CC#N)CCO)CC1 390834401 YBWRYVPVJPBVNR-UHFFFAOYSA-N 210.321 1.773 30 40 BDEB C=C(Cl)CN1CCCC[C@H]1[C@@H](C)O 69738373 DHORMPRNLNSCRW-ZJUUUORDSA-N 203.713 1.974 30 40 BDEB Cc1cnc(NC[C@H](C)C#N)c([N+](=O)[O-])c1 96449423 KQFWNNYZYDFAKJ-MRVPVSSYSA-N 220.232 1.870 30 40 BDEB C[C@H]1CN(c2ccc(C#N)cn2)C[C@@H](C)O1 19423587 FDZTWMJSWLBPGH-AOOOYVTPSA-N 217.272 1.567 30 40 BDEB N#CC1CCN(C(=O)COc2ccccc2)CC1 32101667 KYRGQFCILULPBD-UHFFFAOYSA-N 244.294 1.828 30 40 BDEB C=CCNC(=O)CN(C)[C@@H](C)c1ccccc1 60558951 WHEYSOZDSTURKF-LBPRGKRZSA-N 232.327 1.982 30 40 BDEB C/N=C(/N)N[C@H]1CCCN(Cc2ccccc2)C1 58404746 AOLADZSUIRGRRV-ZDUSSCGKSA-N 246.358 1.185 30 40 BDEB C=CCNC(=C)NS(=O)(=O)c1ccccc1 5234344 FYTRDBQLHKNPAJ-UHFFFAOYSA-N 238.312 1.212 30 40 BDEB C#CCOC(=O)C[C@H](C)NC(=O)C1CCCC1 66231260 CIUXOZIAOSEZAH-JTQLQIEISA-N 237.299 1.248 30 40 BDEB C#CCNC(=O)N[C@@H]1CCO[C@@H]1c1ccccc1 83018726 CODDXZJQJWGDGZ-CHWSQXEVSA-N 244.294 1.449 30 40 BDEB CCCN/C(=N/C)NCc1cccc(N(C)C)c1 73513031 IUFPAHVBEFTLEV-UHFFFAOYSA-N 248.374 1.828 30 40 BDEB COc1ccccc1-n1ncc(C#N)c1N 32012909 BVTDTJIVDSFGOW-UHFFFAOYSA-N 214.228 1.335 30 40 BDEB CCOC(=O)[C@@H](C#N)[C@@H]1CCCCC1=O 38283805 WGMZNOGLEGTNEA-IUCAKERBSA-N 209.245 1.449 30 40 BDEB COC(=O)C#Cc1cccc2cnccc12 72206981 BBSUORMCSQXCSH-UHFFFAOYSA-N 211.220 1.759 30 40 BDEB C/N=C(/N)NCCSCc1ccc(C)cc1 65503058 CDSDZJBOBAWTTP-UHFFFAOYSA-N 237.372 1.762 30 40 BDEB Cc1ccc(/C=N/n2c(C)nnc2C)o1 228439 WQCHOIBSODLWNU-IZZDOVSWSA-N 204.233 1.679 30 40 BDEB C=CCNC(=O)C(=O)Nc1c(C)cc(C)cc1C 5251351 JTAZRYUWAYHTJG-UHFFFAOYSA-N 246.310 1.853 30 40 BDEB COCCCNC(=O)c1ccc(C#N)c(C)n1 32817753 ASWUHWKSPOEOCM-UHFFFAOYSA-N 233.271 1.028 30 40 BDEB COc1c(C#N)c(C#N)c2nc(C)cc(C)n12 52722 STMAFVZJHMQLDN-UHFFFAOYSA-N 226.239 1.703 30 40 BDEB CCOC(=O)/C(C#N)=N/Nc1ccccc1OC 288872 KAIFVTULVGBPRY-XNTDXEJSSA-N 247.254 1.550 30 40 BDEB N#Cc1cc(-c2ccc3c(c2)OCO3)no1 266251 CBNMBABHVBSFJZ-UHFFFAOYSA-N 214.180 1.942 30 40 BDEB N#Cc1cnn(-c2ccc(Cl)cn2)c1N 29753726 OIUCWWOAZXGYDL-UHFFFAOYSA-N 219.635 1.375 30 40 BDEB in-vitro C=CCSc1nc(=O)n2ccccc2n1 3134520 HSDCFSHYZPSSNF-UHFFFAOYSA-N 219.269 1.368 30 40 BDEB COCCNC(=S)N/N=C1/C[C@@H]2CC=C[C@@H]12 36223767 LBCSEZSRIIMBIN-NODHTMHHSA-N 239.344 1.049 30 40 BDEB C=CCNC(=S)n1cc(Cl)cn1 5382783 GFEYKKIHUZCVLL-UHFFFAOYSA-N 201.682 1.445 30 40 BDEB Cc1nn(C[C@H]2CCCCO2)c(=O)c(C#N)c1C 8251571 SKVXKSFSOOMRPB-LLVKDONJSA-N 247.298 1.301 30 40 BDEB N#Cc1ccc(O)c(NC(=O)c2cc[nH]n2)c1 75092732 GZYRHWPYKRGTSD-UHFFFAOYSA-N 228.211 1.239 30 40 BDEB COCCn1c(N)nc2ccc(C#N)cc21 130755565 RWYPCHKKJPNLGT-UHFFFAOYSA-N 216.244 1.137 30 40 BDEB CCc1c(N)cc(C#N)n1CC(=O)N1CCCC1 225857727 STAYYCHKWFSZRJ-UHFFFAOYSA-N 246.314 1.127 30 40 BDEB CCn1cc(Br)c(C#N)n1 96524378 YZQHTTUEHVAXJU-UHFFFAOYSA-N 200.039 1.537 30 40 BDEB CC[C@H](C)OS(=O)(=O)c1ccccc1N 20155259 VSRCKYDTHWUEGE-QMMMGPOBSA-N 229.301 1.773 30 40 BDEB O/N=C(\CN1CCOCC1)c1ccccc1 12417064 UBAXQEDBBHSFET-OUKQBFOZSA-N 220.272 1.197 30 40 BDEB C#CCN(CCC(N)=O)c1ccc(F)cc1 71920926 SFMSZZRGCMYTAT-UHFFFAOYSA-N 220.247 1.141 30 40 BDEB C[C@H]1CO[C@H](C)CN1C(=O)c1cccc(C#N)c1 35208117 XNCFLRFHKLSEPF-WDEREUQCSA-N 244.294 1.808 30 40 BDEB CC(C)c1cccc2cc(/C(N)=N/O)c(=O)[nH]c12 22119526 HYBVXABHLOYFBC-UHFFFAOYSA-N 245.282 1.746 30 40 BDEB C=CCC[C@@H](CC)NCc1nncn1C 95967284 OPPYXFVOSYOUFS-SNVBAGLBSA-N 208.309 1.650 30 40 BDEB OCC#CCN1CCCC[C@@H]1c1cccnc1 55208400 CRQXVIJRCUAAGY-CQSZACIVSA-N 230.311 1.604 30 40 BDEB O=C(/C=N/O)Nc1cc(F)ccc1F 91689979 FTVVNAGYNGCJFW-NYYWCZLTSA-N 200.144 1.363 30 40 BDEB CNC(=NCCc1c(F)cccc1Cl)NC 97227964 OBPGVDZYXUDHQP-UHFFFAOYSA-N 243.713 1.816 30 40 BDEB C#C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OC 252509402 YMXKQAVCZFAQFM-PRHODGIISA-N 239.271 1.076 30 40 BDEB CCC[C@@H](C#N)NC(=O)CCCOCC 69454503 JGUSOTNOXNEVFA-JTQLQIEISA-N 212.293 1.612 30 40 BDEB Cn1/c(=N\N=C/C(=O)O)sc2ccccc21 16920445 ZCLADCIJWYXODG-QVIJUPDLSA-N 235.268 1.211 30 40 BDEB CO[C@@H]1CN(Cc2ccc(C#N)cc2)C[C@H]1OC 234868817 DTMHAIYJMLKPLJ-ZIAGYGMSSA-N 246.310 1.404 30 40 BDEB N#Cc1ccc2c(c1)OCCOCCOCCO2 74797 DCOQFXOIDUUTBG-UHFFFAOYSA-N 249.266 1.363 30 40 BDEB CCOC(=O)[C@@H]1O[C@H]1C(Cl)(Cl)Cl 1717206 RBBLXYPYAFKWHX-QWWZWVQMSA-N 233.478 1.687 30 40 BDEB CCCCOS(=O)(=O)c1ccc(N)cc1 1761814 QIFPRIWEPOQQGY-UHFFFAOYSA-N 229.301 1.774 30 40 BDEB C[C@@H]1CN([C@@H](C#N)c2cccc(O)c2)CCO1 41194341 VZVQHRHGAJVVOP-MFKMUULPSA-N 232.283 1.678 30 40 BDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]1CO 42434702 ZGADOCUZOPCKGV-NSHDSACASA-N 247.254 1.428 30 40 BDEB C=CCOc1ccc(C(=O)N2CC[C@H](O)C2)cc1 61704654 RLZXQPZWVUFAMU-LBPRGKRZSA-N 247.294 1.458 30 40 BDEB O=C(C=C1NCCCN1)c1ccc(Cl)cc1 1616512 LZYCYKXUSHBKTK-UHFFFAOYSA-N 236.702 1.947 30 40 BDEB C=CCn1c(S)nc2onc(C)c2c1=N 103482266 JQYNIZJYMHHEQA-UHFFFAOYSA-N 222.273 1.287 30 40 BDEB CN1CCN(/N=C/c2ccc(C#N)cc2)CC1 3225507 CQXFPCOFPGWZQN-RVDMUPIBSA-N 228.299 1.140 30 40 BDEB CCOC(=O)c1cccc(OC[C@@H]2CO2)c1 12810504 GJIYIHFVFHIIPI-LLVKDONJSA-N 222.240 1.641 30 40 BDEB in-vitro COc1c(C#N)cc2c(c1OC)OCO2 14988607 ZMIPIYLNMGDKKC-UHFFFAOYSA-N 207.185 1.304 30 40 BDEB CC1=C2CC[C@@]2(C)[C@@]23OC[C@@](C)(C=C2C1=O)[C@H]3O 85696052 CKIYXOQTOZHRAN-KBUPBQIOSA-N 246.306 1.762 30 40 BDEB N#CC1(NC(=O)CN2CCCCCC2)CCCC1 7781823 KSTGUYMAOGVPON-UHFFFAOYSA-N 249.358 1.815 30 40 BDEB N#Cc1ccc(N)cc1I 34434510 LEKGTXAVSVFRRJ-UHFFFAOYSA-N 244.035 1.745 30 40 BDEB CC[C@H](CC#N)OC(=O)c1cnn(CC)c1 188100910 XSKGAPHSWIDOFD-SNVBAGLBSA-N 221.260 1.752 30 40 BDEB C=CCNC(=O)c1ccc2oc(O)nc2c1 41225044 FIKHGJQQTBHMMF-UHFFFAOYSA-N 218.212 1.449 30 40 BDEB C#CCOc1c(C(=O)O)cc(F)cc1[N+](=O)[O-] 225278638 NNGZTZSZYVTOAS-UHFFFAOYSA-N 239.158 1.444 30 40 BDEB CC(C)Cn1c(C#N)cc(N)c1N(C)C 225863362 LPNKSIWWDWVELK-UHFFFAOYSA-N 206.293 1.664 30 40 BDEB c1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1 1667574 JAYXSROKFZAHRQ-VXGBXAGGSA-N 205.257 1.291 30 40 BDEB O/C(=N\c1ncn[nH]1)[C@H]1CSCCS1 75106301 PDGXQWNOLACSEV-RXMQYKEDSA-N 230.318 1.241 30 40 BDEB CC1=CC(=O)/C(=C/NCc2ccco2)C(=O)O1 5956870 MUIADLUUMLMIME-YFHOEESVSA-N 233.223 1.283 30 40 BDEB N#C[C@H](C(=O)Nc1ccncc1)C(=O)C1CC1 18830 NDRKRVMCYBMMIG-JTQLQIEISA-N 229.239 1.139 30 40 BDEB C[C@H](CC(=O)O)CC(=O)Nc1ccc(C#N)cc1 4691263 GLYNVMFRDBZYAJ-VIFPVBQESA-N 246.266 1.998 30 40 BDEB CC(=O)O[C@H](C)[C@H]1C[C@H]2CN[C@H]1[C@@H](C#N)C2 104097290 NRXRCVBFZCKNDJ-JUAIVUMSSA-N 222.288 1.076 30 40 BDEB N#Cc1nc(/N=N/N2CCCCC2)[nH]c1C#N 1414512 ATFAWHUEROXFQS-FOCLMDBBSA-N 229.247 1.638 30 40 BDEB CCOC(=O)C(=O)[C@@H](C#N)c1ccc(OC)cc1 2276216 DOTCROZEXDRIFU-NSHDSACASA-N 247.250 1.435 30 40 BDEB c1ccc(CO[C@H]2[C@@H]3O[C@H]3[C@@H]3OC[C@H]2O3)cc1 114333264 YVZYNXNBLFZJNU-UJPOAAIJSA-N 234.251 1.094 30 40 BDEB Cc1ccccc1/C=N/OCC(=O)NC1CC1 5406284 RKNKXAHCYZJQEO-RIYZIHGNSA-N 232.283 1.624 30 40 BDEB N#CCN1CCN(C(=O)c2cccs2)CC1 16695382 AFURDHANHRPAAJ-UHFFFAOYSA-N 235.312 1.029 30 40 BDEB CCCS(=O)(=O)OC[C@H]1CCCCC[C@@H]1N 95469483 UPXNEKBNTYSUBS-MNOVXSKESA-N 249.376 1.650 30 40 BDEB N#Cc1ncn(-c2ccc(Cl)cc2)c1N 62721722 DMSFIBPLAJLYIU-UHFFFAOYSA-N 218.647 1.980 30 40 BDEB CCOc1cccc([C@@H]2CNC[C@H]2C#N)c1 409422675 JJBVKTIHCIBIBX-YPMHNXCESA-N 216.284 1.912 30 40 BDEB CCOC(=O)[C@@]1(CC)O[C@@]1(C)COC 86166114 DYFDARGEFKGRMW-VHSXEESVSA-N 202.250 1.134 30 40 BDEB N#Cc1ccccc1CNC[C@H]1CCCNC1 85332575 JHTSQABMYRMLJI-LBPRGKRZSA-N 229.327 1.647 30 40 BDEB COc1cccc(-c2nc(C#N)c(NN)o2)c1 96346490 OYPDWCLEPCKZPG-UHFFFAOYSA-N 230.227 1.507 30 40 BDEB C[C@@]12CC[C@@H]3C[C@]1(C#N)S(=O)(=O)C[C@]32C 252483423 FBKRQOSAHXQVNW-CHWFTXMASA-N 225.313 1.503 30 40 BDEB Cc1c(/C=N/O)c2ccccn2c1C=O 3193711 APXUOFDQASUNGH-WUXMJOGZSA-N 202.213 1.868 30 40 BDEB CCOC(=O)N1c2ccccc2O[C@@H]1C#N 5662692 YMTZIVQOPVGFAQ-SNVBAGLBSA-N 218.212 1.892 30 40 BDEB C=CCNC(=O)c1nc(-c2ccncc2)no1 12407734 WANQRYQTABELDI-UHFFFAOYSA-N 230.227 1.047 30 40 BDEB N#Cc1ccc(CN[C@H]2CC[C@H]2O)c(F)c1 585298504 WDLWYBNOUZWDJZ-NWDGAFQWSA-N 220.247 1.310 30 40 BDEB C=CCN1C(=O)N[C@H](Cc2ccccc2)C1=O 2342094 LCKIVIVFZMRDSX-LLVKDONJSA-N 230.267 1.336 30 40 BDEB CCN(CC)CC#C[C@@](C)(CC)OCCO 3040291 UIGQKDZKGMJFIW-CYBMUJFWSA-N 227.348 1.509 30 40 BDEB C=CCNc1nc(Cl)nc(NCC)n1 4902940 PBLFYPNUGWQXAB-UHFFFAOYSA-N 213.672 1.555 30 40 BDEB CCOC(=O)[C@@H](C#N)CNc1ccc(F)cc1 59256644 JYCPWBTYAULKSX-VIFPVBQESA-N 236.246 1.940 30 40 BDEB C=CCN1CCN(c2cc(C#N)ccn2)CC1 47857097 KAQANTAYNDOGKQ-UHFFFAOYSA-N 228.299 1.261 30 40 BDEB N#C[C@@H]1COCCN1C(=O)[C@@H]1C[C@@H]1c1ccco1 107149888 LJODZCIPDGTQDM-OUAUKWLOSA-N 246.266 1.134 30 40 BDEB C[C@@H](C#N)CN1C(=O)c2ccccc2C1=O 7137341 ZDBRALJOIKATDO-QMMMGPOBSA-N 214.224 1.442 30 40 BDEB N#Cc1ccc(OC[C@H]2CCCCO2)nc1 19488910 URLNJZVUSFDBAA-LLVKDONJSA-N 218.256 1.901 30 40 BDEB N#CCCCCN1C[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1 74993846 CXKSZLDEFRQWJK-ZDEQEGDKSA-N 220.316 1.789 30 40 BDEB COc1cc(C#N)ccc1OC1COC1 71791953 LWMFOARPWDTLMO-UHFFFAOYSA-N 205.213 1.344 30 40 BDEB CN/N=C\c1ccc(C(=O)NC(C)C)cc1 31319961 ZKXUJSSMXLQPIK-ZSOIEALJSA-N 219.288 1.378 30 40 BDEB C=CCn1c(C)c(C(=O)OCC)ccc1=O 218271645 GJXDXXDSSNKSRS-UHFFFAOYSA-N 221.256 1.519 30 40 BDEB Cc1nn(Cc2cccc(C#N)c2)cc1C(=O)O 80044672 OSWGCRQOOFKIFA-UHFFFAOYSA-N 241.250 1.810 30 40 BDEB C#CC1(NC(=O)OC(C)(C)C)CCOCC1 201106325 UXCZUPFGNORHRS-UHFFFAOYSA-N 225.288 1.694 30 40 BDEB COc1cccc(NC(=O)C2(C#N)CC2)c1 156831826 IGDIUJCTJOURLN-UHFFFAOYSA-N 216.240 1.937 30 40 BDEB CCOC(=O)[C@@H](C#N)[C@H]1C(=O)Nc2ccccc21 392297 UEYHKBSBLUNTMT-ONGXEEELSA-N 244.250 1.425 30 40 BDEB N#Cc1cccnc1NCCSCCCO 69898576 OEMIMAIYHYOLRE-UHFFFAOYSA-N 237.328 1.481 30 40 BDEB CC[C@@H](CCO)CNc1cc(C#N)ccn1 87370540 SUESEXBEZLCJJG-JTQLQIEISA-N 219.288 1.774 30 40 BDEB CC(=O)C(C(C)=O)=C1Nc2ccccc2C1=O 100593600 PNPGREBKOFIGDR-UHFFFAOYSA-N 229.235 1.727 30 40 BDEB biogenic COC(=O)c1c(C)[nH]c(/C(C)=N/O)c1C 104326011 GMBSPOXCVONSMA-KPKJPENVSA-N 210.233 1.616 30 40 BDEB CCC1CCC2(CC1)NC(=O)N(CCC#N)C2=O 6552842 UEDZGULQIQVOBD-UHFFFAOYSA-N 249.314 1.791 30 40 BDEB CC[C@H](C#CCN1CCCC1)OC(C)=O 16667453 YRNXVBXBPUBIEI-GFCCVEGCSA-N 209.289 1.427 30 40 BDEB C=CCCS(=O)(=O)N(C)CC1(O)CCCC1 95978058 IBHKWKQUHQNYQF-UHFFFAOYSA-N 247.360 1.129 30 40 BDEB N#Cc1c(N)sc2c1C[C@H](C(=O)O)C2 217899754 TZPXGRASTBADTA-BYPYZUCNSA-N 208.242 1.001 30 40 BDEB N#CCCN/N=C\c1ccc2c(c1)OCO2 31670045 IVKMVCZYPCHWRO-AUWJEWJLSA-N 217.228 1.252 30 40 BDEB C#CC(C)(C)N1CCC(=O)[C@@H]2CCC[C@H]21 43204620 FZSAALMSLBQPTN-GHMZBOCLSA-N 205.301 1.842 30 40 BDEB CCCn1c(C#N)cc(N)c1O[C@H](C)COC 225876871 UXYVWTMJJSMILS-SECBINFHSA-N 237.303 1.766 30 40 BDEB CCOC(=O)c1nc(C)c(C(C)=O)cc1C#N 52537264 XGKIAXVIBNLDEG-UHFFFAOYSA-N 232.239 1.641 30 40 BDEB CC(C)(C)C1=CC(=O)C(N2CCOCC2)=CC1=O 3181636 SFEPEOVLZPVFHT-UHFFFAOYSA-N 249.310 1.327 30 40 BDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(c1ccc(C)nn1)C2 107084530 RALWQPSPCQURES-OUCADQQQSA-N 245.326 1.955 30 40 BDEB CCOC(=O)CCC(=O)Nc1ccccc1C#N 1558613 ZPVKNLVCALYQKB-UHFFFAOYSA-N 246.266 1.840 30 40 BDEB C=C1C[C@H](C(=O)OCC)[C@@H](C(=O)OCC)C1 2168439 VRFHDEASKDWEHW-UWVGGRQHSA-N 226.272 1.695 30 40 BDEB biogenic C=CCOCC/N=C/c1cn(C)nc1C 2355545 UWHHOUIJBKRIKZ-XYOKQWHBSA-N 207.277 1.350 30 40 BDEB C=CCN1CCN(Cc2ccc(OC)cc2)CC1 39992540 AJHHYSJAZABBLD-UHFFFAOYSA-N 246.354 1.999 30 40 BDEB C#CCNC(=O)NCCc1ncc(CC)s1 96431334 ROZXUPVVFGAYAS-UHFFFAOYSA-N 237.328 1.180 30 40 BDEB CN1CCc2c(C#N)c(N)n(C)c(=S)c2C1 19904947 VRXMKHDSTBULIQ-UHFFFAOYSA-N 234.328 1.196 30 40 BDEB Cc1cccc(S(=O)(=O)OC[C@H]2CO2)c1 95705310 RUURFYZJMYRYGQ-SECBINFHSA-N 228.269 1.099 30 40 BDEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccccc1 252515232 HYOIDQCMWBUYOL-IJLUTSLNSA-N 235.308 1.727 30 40 BDEB O=C1ON=S=C1c1ccc(C(F)(F)F)cc1 383017140 GEIRMWSIVOMCKI-UHFFFAOYSA-N 247.197 1.964 30 40 BDEB in-vitro COc1cccc(C[C@H](C#N)C(=O)O)c1OC 585656325 QGEMAZFWMCOXDM-SECBINFHSA-N 235.239 1.471 30 40 BDEB C=CCN1CCCN(Cc2noc(C)n2)CC1 75603175 XCKLSYOOOZPBRY-UHFFFAOYSA-N 236.319 1.072 30 40 BDEB CCc1nnc(N/N=C/c2ccccc2)n1N 5508745 DXNXFCMNMSOCNA-MDWZMJQESA-N 230.275 1.000 30 40 BDEB C=CCNC(=O)CN1c2ccccc2C[C@H]1C 32642236 ADMSPHFZPLQALZ-LLVKDONJSA-N 230.311 1.740 30 40 BDEB CC1=CC(=O)/C(=C/NNc2ccccc2)C(=O)O1 100111687 ZEGWTKXKMRYFPU-FLIBITNWSA-N 244.250 1.517 30 40 BDEB COc1cc(C(=O)C[n+]2ccccc2)ccc1O 1667112 TWIGRWBXBMRTSA-UHFFFAOYSA-O 244.270 1.571 30 40 BDEB C#CCNC(=O)NCCc1ccccc1C 32862880 KZJOEEDOAMTXIB-UHFFFAOYSA-N 216.284 1.470 30 40 BDEB C=CCSc1nc(=O)n2cc(C)ccc2n1 3134613 FAJUIYADKKMRNA-UHFFFAOYSA-N 233.296 1.676 30 40 BDEB N#Cc1ccc(Cl)c(NC(N)=S)c1 22124308 QQBJHKSDTAABGO-UHFFFAOYSA-N 211.677 1.867 30 40 BDEB O/N=C1/C[C@@H]2[C@H]3C/C(=N/O)[C@@H]4[C@H]3C[C@H]2[C@H]14 101314204 JWHDYBQMUQNNIA-MCKFOKPWSA-N 206.245 1.569 30 40 BDEB C=CCNC(=O)COc1cccc(NC(C)=O)c1 14197348 KBOKXUKPPLRUTG-UHFFFAOYSA-N 248.282 1.326 30 40 BDEB CN(CCC#N)C(=O)Nc1ccncc1[N+](=O)[O-] 96004888 YZRUAKQAEFBGAZ-UHFFFAOYSA-N 249.230 1.367 30 40 BDEB C#CCCN1CCN(c2ccccn2)CC1 70159448 NDJQACBLFSEKQR-UHFFFAOYSA-N 215.300 1.227 30 40 BDEB COC(=O)[C@H]1O[C@@]1(C)c1c(F)cccc1F 85657611 XAGVAZGFFZYYCA-KOLCDFICSA-N 228.194 1.752 30 40 BDEB CNC(=O)Oc1cccc(N=CN(C)C)c1 255999521 RMFNNCGOSPBBAD-UHFFFAOYSA-N 221.260 1.626 30 40 BDEB CC[C@H](CC#N)NC(=O)c1cnc(S)n1C 585141373 URYBGAAEQAOWJN-SSDOTTSWSA-N 238.316 1.131 30 40 BDEB O[C@H](C#CCN1CCOCC1)c1cccs1 19812290 QLCHVUPCWCCRBV-LLVKDONJSA-N 237.324 1.117 30 40 BDEB CCOc1ccc2[nH]cc(C#N)c(=O)c2c1 19474568 ODKUSDUHUHLTRM-UHFFFAOYSA-N 214.224 1.798 30 40 BDEB N#CCCn1c(=O)c(=O)[nH]c2cc(Cl)ccc21 3851111 QTWFUHVMBGBSGX-UHFFFAOYSA-N 249.657 1.257 30 40 BDEB CC[C@H](C)NS(=O)(=O)c1cccc(C#N)c1 6314677 RKKMJBLFYQSXQJ-VIFPVBQESA-N 238.312 1.635 30 40 BDEB C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@](C)(O)C=CC2(C)C 106532679 LDQHXLKFDJPKID-BHDSKKPTSA-N 249.310 1.121 30 40 BDEB N#C[C@@H]1C[C@H]2C(=O)C=C[C@H]1N2Cc1ccccc1 103195600 GAVDNAIQJKWSSI-MJBXVCDLSA-N 238.290 1.908 30 40 BDEB COC(=O)/C(O)=C\C(=O)c1ccccc1 101174920 FHICHTKOKOTRTO-JXMROGBWSA-N 206.197 1.484 30 40 BDEB C#C[C@H](C)OC(=O)c1ccnc(SC)c1 97049046 SHPXWRAIWVHBOT-QMMMGPOBSA-N 221.281 1.982 30 40 BDEB Nn1cnnc1N/N=C/c1ccccc1Cl 4413316 RRQPCHJIBVDQQS-LFYBBSHMSA-N 236.666 1.091 30 40 BDEB CCNC(=S)N/N=C(\C)c1cccs1 6497290 RYUKODIPOWARGY-YRNVUSSQSA-N 227.358 1.956 30 40 BDEB C/N=C/c1cc2cccc(C)c2[nH]c1=O 5818535 KHAGFNBDEHLGEW-NTUHNPAUSA-N 200.241 1.885 30 40 BDEB C=C(C)CN1CCc2ncnc(OCC)c2C1 97200430 CGIHVJGBXMLVHW-UHFFFAOYSA-N 233.315 1.810 30 40 BDEB C#CCN1CCC[C@H](CNC(=O)CCC)C1 84739894 WNNLMTQGWJIJIC-GFCCVEGCSA-N 222.332 1.248 30 40 BDEB N#CCC[C@]12CCC(=O)N1Cc1occc1C2=O 62702376 UATNUGLZWGXOGK-CYBMUJFWSA-N 244.250 1.641 30 40 BDEB Cc1ccc(/C=N\N2C(=O)CSC2=S)o1 33360346 KLPGVLSJNNQJCU-WMZJFQQLSA-N 240.309 1.782 30 40 BDEB N#CCSCC(=O)N1CCOc2ccccc21 40516261 ZSCHOIWROMNMJW-UHFFFAOYSA-N 248.307 1.669 30 40 BDEB N#CC1(C#N)[C@@H]2C=CC3C=C[C@H](C32)C1(C#N)C#N 44082696 OANBGSAFEXMSSS-BFUDSRACSA-N 232.246 1.672 30 40 BDEB N#C[C@@H]1CC(=O)N(CCc2ccccc2)C1 11893986 PDXNNWUSGDLDIQ-LBPRGKRZSA-N 214.268 1.601 30 40 BDEB Cc1c(C#N)cc(C=O)n1-c1ccccn1 225301466 PTPDVTWQBADMSJ-UHFFFAOYSA-N 211.224 1.865 30 40 BDEB C[C@@H](/C(=N/O)c1ccccc1)S(C)(=O)=O 96524471 YGBNSGKDDXHUME-IZXMIOPHSA-N 227.285 1.298 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@]2(C=O)C[C@@H]2C1 260008609 KGJHQMJLVNVIHF-BXKDBHETSA-N 225.288 1.832 30 40 BDEB C/C(CCc1ccccc1)=N\NC(N)=S 5812233 WZAXFTMBTLZLKA-UKTHLTGXSA-N 221.329 1.828 30 40 BDEB C=CCn1ncc(CN2CC[C@H](CO)C2)c1C 13570106 YXZQJXLLNFZGAX-LBPRGKRZSA-N 235.331 1.192 30 40 BDEB N#CCOC(=O)c1ccc2c(c1)OCCCO2 21415688 NNDDEZIADHQPBZ-UHFFFAOYSA-N 233.223 1.528 30 40 BDEB C#CCNC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 22762592 DMGRTDUKPANKKZ-NSHDSACASA-N 235.670 1.393 30 40 BDEB CC(C)(C#N)CCS(=O)(=O)c1ncc[nH]1 78821011 ZNKCHNNQLLYESG-UHFFFAOYSA-N 227.289 1.123 30 40 BDEB CCS(=O)(=O)[C@H](C#N)C1CCCCC1 217760424 UTQOKXAGIZZUCF-SNVBAGLBSA-N 215.318 1.894 30 40 BDEB CO[C@@H](C)C/N=C(\N)N1CCC[C@H](C)C1 189388631 HBKKZXTZGJWMFQ-UWVGGRQHSA-N 213.325 1.068 30 40 BDEB N#CCCn1nnnc1CCCc1ccccc1 193432841 ATLJZZSMKKMQJP-UHFFFAOYSA-N 241.298 1.762 30 40 BDEB CN(C)/N=C/c1cccc2c1OC(F)(F)O2 96171563 KDVJHQQOJVXOBP-AWNIVKPZSA-N 228.198 1.904 30 40 BDEB CCOC(=O)[C@@]1(C)O[C@]12C[C@H](C)N(C)C[C@@H]2C 5253537 NUSPFIPXZQKSOH-DJIHRAIXSA-N 241.331 1.437 30 40 BDEB N#C[C@@H](c1ccccc1)[C@H]1CCS(=O)(=O)C1 5119378 TUALSPUGHQLLAD-RYUDHWBXSA-N 235.308 1.728 30 40 BDEB CC1=NNC(=O)/C1=N\c1ccc(N(C)C)cc1 16161079 FBVBNHAOKGVNKY-UHFFFAOYSA-N 230.271 1.331 30 40 BDEB C/C(=N/NC(=S)N1CCCC1)c1ccccn1 5648391 KJWUMRFUJFIVGM-UVTDQMKNSA-N 248.355 1.776 30 40 BDEB C=C(C)[C@]1(CCCC)C(=O)NC(=O)N(C)C1=O 1710335 CVTZSRDWOJWRKK-GFCCVEGCSA-N 238.287 1.447 30 40 BDEB N#Cc1ccc(NN)cc1C(F)(F)F 37737516 MGXSNCGDHCMSJM-UHFFFAOYSA-N 201.151 1.863 30 40 BDEB in-vitro Cc1sc2nc(CC#N)[nH]c(=O)c2c1C 3267946 KELMNUAYADWOOG-UHFFFAOYSA-N 219.269 1.668 30 40 BDEB in-vitro CCOC(=O)C(=O)/C=C1\C=Nc2ccccc2N1 104187628 PXDGRKQHYRKIJY-VQHVLOKHSA-N 244.250 1.831 30 40 BDEB CC#CCN1CCC[C@@H](C(=O)NCC2CC2)C1 71924076 RLOUTVLTUWRJQE-CYBMUJFWSA-N 234.343 1.248 30 40 BDEB CO[C@@H]1CCN(c2ncccc2C#N)C1 234792806 HXTVNCXHFMVBHK-SNVBAGLBSA-N 203.245 1.178 30 40 BDEB CN/C(N)=N\CCCCN1CCCC[C@@H]1C 225528596 MKOTYTPBAHFELC-NSHDSACASA-N 226.368 1.175 30 40 BDEB CN(C)C(=O)COc1ccc(C#N)cc1F 62610886 GKMBNWICKZQNFW-UHFFFAOYSA-N 222.219 1.164 30 40 BDEB CCCCS(=O)(=O)N1CCCC[C@@H]1C#N 32629033 UHZZGQFSUJEMNA-SNVBAGLBSA-N 230.333 1.494 30 40 BDEB CCC/C(C)=N\Nc1nc(C)cc(=O)[nH]1 4533404 GFNVWPOLZGTELU-QPEQYQDCSA-N 208.265 1.666 30 40 BDEB CCNC(=S)N/N=C/c1ccsc1 7008357 UBYIJMORLCDUIP-BJMVGYQFSA-N 213.331 1.566 30 40 BDEB CN(C)/C(N)=N/[C@@H]1C[C@H]1c1ccccc1 95948316 FJCIJBLWRJFEIN-WDEREUQCSA-N 203.289 1.419 30 40 BDEB C=CCCC(=O)NC[C@H](CCSC)OC 1775967767 CGSGIROKLVDJSB-JTQLQIEISA-N 231.361 1.837 30 40 BDEB CC(=O)C(=NNc1cccc(C)c1)C(C)=O 3079057 BAXYCHKNWSSWFW-UHFFFAOYSA-N 218.256 1.941 30 40 BDEB C#C[C@H](OC(=O)c1cncc(F)c1)C1CC1 97230461 ZACOYKYPPQOOEI-NSHDSACASA-N 219.215 1.789 30 40 BDEB CC(C)(C)OC(=O)N[C@@H](C#N)[C@@H]1CCCO1 70453704 FHTZRPPYUMQFCJ-IUCAKERBSA-N 226.276 1.582 30 40 BDEB CCOCCCNc1ccc(C#N)cc1N 35674416 SUCXQTVYPGSKDK-UHFFFAOYSA-N 219.288 1.979 30 40 BDEB C=CCNc1ccc(N)cc1C(=O)NCC 225455343 BAMBDOQMVAUUOS-UHFFFAOYSA-N 219.288 1.616 30 40 BDEB CC(C)C(=O)C(C)(C)C(C#N)(C#N)C(C#N)C#N 100248332 VHCUGERNLCMNQI-UHFFFAOYSA-N 242.282 1.935 30 40 BDEB CC#CCOc1nc2ccccc2c(=O)n1C 585652838 YANIGUBYTOWTIR-UHFFFAOYSA-N 228.251 1.336 30 40 BDEB CC#CCOc1cc(=O)n2ccccc2n1 585652789 WPZLZRMIXDNZJS-UHFFFAOYSA-N 214.224 1.097 30 40 BDEB N#CCn1cc(C(=O)O)c2ccccc21 20074574 JQXCOXRTYSEJHR-UHFFFAOYSA-N 200.197 1.863 30 40 BDEB O=C(C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 100023645 XQEQTGNEBYPORA-UHFFFAOYSA-N 210.145 1.054 30 40 BDEB C#CCNC(=O)N[C@H](C)c1ccc2c(c1)OCO2 31102029 JQMOGNNUOOXYRM-SECBINFHSA-N 246.266 1.409 30 40 BDEB C=CCNC(=S)NCc1ccn(CC)n1 2771131 ISEHWBBBTSANJN-UHFFFAOYSA-N 224.333 1.053 30 40 BDEB Cc1ccccc1NN=C1C(=O)CCC1=O 109708062 OHWWPWOQSOOYQL-UHFFFAOYSA-N 216.240 1.695 30 40 BDEB C/C(Cc1ccccc1)=N/NC(N)=S 8580567 CAWKBLMEVRWTLR-WQLSENKSSA-N 207.302 1.438 30 40 BDEB OCC#CCSc1nnc(-c2cccnc2)o1 8715430 QLNCOOMAQVAPIS-UHFFFAOYSA-N 247.279 1.219 30 40 BDEB C=CCN(C)C(=O)Cc1cccc(N)c1 83933628 LKSSBQPFFBRFPI-UHFFFAOYSA-N 204.273 1.456 30 40 BDEB C#CC#CC[C@H](O)[C@@H](O)CCCCCC=C 14722465 WOVGAQBKTGZPTO-KBPBESRZSA-N 220.312 1.871 30 40 BDEB endogenous,in-man C#CCCCOc1cccc(CC(N)=O)c1 95452249 JLWZFOAUNSITTE-UHFFFAOYSA-N 217.268 1.507 30 40 BDEB C=CCNC(=S)N/N=C1/C[C@@H]2CC=C[C@@H]12 36239723 YXQRNZNIJLPEDN-NODHTMHHSA-N 221.329 1.589 30 40 BDEB CC(C)CCNc1ncc(C#N)c(N)n1 78400871 IVYIABBNXBHYPO-UHFFFAOYSA-N 205.265 1.388 30 40 BDEB C#CCNC(=O)c1ccc(Br)o1 41634847 KGJBQAXWPCEBKT-UHFFFAOYSA-N 228.045 1.405 30 40 BDEB N#CC[C@H](NN)c1cccc(Br)c1 228918308 UEDQKJKOIYDAMV-VIFPVBQESA-N 240.104 1.867 30 40 BDEB N#CC[C@@H](NN)c1ccc(Br)cc1 228966964 VPWBOQLSQZNPDT-SECBINFHSA-N 240.104 1.867 30 40 BDEB C=CCCOCC/N=C(\N)N1CCC[C@H](C)C1 97229906 LMBTURQGCAHYRY-LBPRGKRZSA-N 239.363 1.626 30 40 BDEB C=C1CCC(NC(=O)CCCC(=O)OC)CC1 618256322 GLQMVOBTMBAFOV-UHFFFAOYSA-N 239.315 1.945 30 40 BDEB CO/N=C\c1n[nH]cc1Br 71789915 SSHJCTXKCIXDLW-BAQGIRSFSA-N 204.027 1.153 30 40 BDEB N=C(CS)NCCc1nc2ccccc2[nH]1 5007991 UVYKUERWOQLYQX-UHFFFAOYSA-N 234.328 1.602 30 40 BDEB CN/C(S)=N/N=C\c1ccc(OC)cc1 5548921 HJNLKUDDNXXLOP-GHXNOFRVSA-N 223.301 1.534 30 40 BDEB Cc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1 3213933 VUOHLZBDUGRFMG-UHFFFAOYSA-N 238.312 1.466 30 40 BDEB Cc1ccc(/N=C/[C@H](C=O)[N+](=O)[O-])cc1 16291599 JNHRIANOMGFDCN-VUUNSECVSA-N 206.201 1.542 30 40 BDEB COc1ccc(/C=N/n2cnnc2)cc1 225835 BNEVLLSLBKNREQ-AWNIVKPZSA-N 202.217 1.169 30 40 BDEB CCC/N=C(/N)N[C@H]1CCOc2ccccc21 52042609 UQPBESGNYBFLQS-NSHDSACASA-N 233.315 1.825 30 40 BDEB N#CCCn1cc(C(N)=O)c(-c2ccccc2)n1 4510913 LOIZOPVEMSSWGF-UHFFFAOYSA-N 240.266 1.563 30 40 BDEB C#CCNC(=O)c1cc(Cl)ccc1F 21903499 ITNTYMRAYFXFLO-UHFFFAOYSA-N 211.623 1.842 30 40 BDEB CC(=O)CC(=O)Nc1ccccc1C#N 547898 DXIJVQMRMBXMRA-UHFFFAOYSA-N 202.213 1.476 30 40 BDEB N#CCCCN1CCC[C@@H]1Cn1cccn1 69950950 WVBVVQNHERLRDO-GFCCVEGCSA-N 218.304 1.651 30 40 BDEB N#C[C@H](OC(=O)CCCCc1cn[nH]n1)C1CC1 97117266 PLSWPHCZOIESNY-NSHDSACASA-N 248.286 1.363 30 40 BDEB COc1cccc(/C=N/c2nnc[nH]2)c1O 4510441 JYBASBWQSXENON-VZUCSPMQSA-N 218.216 1.270 30 40 BDEB COc1cc(N2CCOCC2)ccc1C=NO 409232419 HKUQWGQWCICDEE-UHFFFAOYSA-N 236.271 1.340 30 40 BDEB C=CCN1CCN(Cc2nccn2C)[C@@H](C)C1 69459738 OVZXYMVXMGBGOV-LBPRGKRZSA-N 234.347 1.112 30 40 BDEB Cc1cccnc1Cn1cnc(C#N)c1C#N 97235067 IKCWXSNNYQRHBQ-UHFFFAOYSA-N 223.239 1.378 30 40 BDEB C#CCN[C@](C)(COC)c1ccccc1 95985818 GBOHCASQZXGGGC-CYBMUJFWSA-N 203.285 1.771 30 40 BDEB C#CCNC(=O)N1CCC[C@@H]1c1cc(C)no1 75117660 PXENEIFUYMKXJR-SNVBAGLBSA-N 233.271 1.463 30 40 BDEB N#Cc1ccc(Cn2cncc2C=O)cc1 39118604 AMUOEEKBBOOOCV-UHFFFAOYSA-N 211.224 1.616 30 40 BDEB in-vivo N#Cc1ccc(C(N)=S)c(Br)c1 83368917 QQQTVMYZNRZVIT-UHFFFAOYSA-N 241.113 1.955 30 40 BDEB CCNC(=NCCc1c(C)noc1C)NCC 97212384 FDANSCULWWHNTC-UHFFFAOYSA-N 238.335 1.409 30 40 BDEB C=CCn1cnc2cc(OC)c(OC)cc2c1=O 20763657 QRMVZJBOVLKROS-UHFFFAOYSA-N 246.266 1.600 30 40 BDEB biogenic Cc1nnc(N[C@H]2C[C@@H]3CC[C@@H]2O3)c(C#N)c1C 102682304 YIXXWHLGXLUMJZ-DLOVCJGASA-N 244.298 1.697 30 40 BDEB Cc1ccccc1/N=C\[C@@H](C=O)[N+](=O)[O-] 104047556 ZLYYOXVFIFYARD-ISAHRAOESA-N 206.201 1.542 30 40 BDEB N#Cc1ccccc1CN1CCC[C@@H]1CO 42432809 AVUCUYWEKLSNMR-CYBMUJFWSA-N 216.284 1.515 30 40 BDEB N/N=C(/Cc1ccccc1)c1ccccn1 36379583 FHXCSTWRRKJPFT-SSZFMOIBSA-N 211.268 1.987 30 40 BDEB CN(CCC#N)C(=O)Nc1ccc(C(N)=O)cc1 49211013 CJKYLRGRSOYHHS-UHFFFAOYSA-N 246.270 1.163 30 40 BDEB N#Cc1ccc(NC(=O)N2CCOCC2)cc1 5714819 BVZGSYSGQVCERF-UHFFFAOYSA-N 231.255 1.422 30 40 BDEB N#Cc1cc2c(=O)oc3ccccc3c2nc1N 24718155 XKJXMHXKUYDCGP-UHFFFAOYSA-N 237.218 1.795 30 40 BDEB COC(=O)[C@@H](CCC#N)C(=O)C(C)(C)C 74941922 OBAIUDWEBDTTHB-QMMMGPOBSA-N 211.261 1.695 30 40 BDEB in-vitro N#CCC(=O)c1ccc(O)c([N+](=O)[O-])c1 228941455 CDHJQBNIKKLXNS-UHFFFAOYSA-N 206.157 1.397 30 40 BDEB C[C@H]1[C@H](CO)CCCN1c1cc(C#N)ccn1 516913931 HGSQOWZSGDPAOM-JQWIXIFHSA-N 231.299 1.550 30 40 BDEB CCNC(=O)COc1ccc(C#N)cc1 15275876 URHKPHDMTHTHBP-UHFFFAOYSA-N 204.229 1.073 30 40 BDEB N/C(=N\O)c1ccc(CN2CCCC2)cc1 21963014 MNLSSNXSGJJRCZ-UHFFFAOYSA-N 219.288 1.377 30 40 BDEB CC(=O)C1=C(O)/C(=C\c2ccccc2)OC1=O 5385681 YWLJVGQCUNWGMU-JXMROGBWSA-N 230.219 1.985 30 40 BDEB C=CCn1cnnc1S[C@@H]1C[C@@H](C)OC1=O 40462960 KLKRSDPUHWDFSV-HTQZYQBOSA-N 239.300 1.260 30 40 BDEB CC(=O)C1=C(O)C(=O)O[C@H]1c1ccc(F)cc1 18068570 QOYXNQBPUVQZKY-NSHDSACASA-N 236.198 1.825 30 40 BDEB N#C[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 11894230 MWHBPNVVWURIDD-QMMMGPOBSA-N 204.204 1.702 30 40 BDEB C#CCSc1nc(=O)n2ccc(C)cc2n1 4503751 SLZPMYJXHUKGFX-UHFFFAOYSA-N 231.280 1.123 30 40 BDEB C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)CCO1 11229753 HVLJFTHTMOELOE-SNVBAGLBSA-N 230.267 1.419 30 40 BDEB C=CCOCCOCC[C@H]1CCCNC1 42772081 ZTTYMHOSDOTOOS-GFCCVEGCSA-N 213.321 1.595 30 40 BDEB N#Cc1cc(F)c(N2CCC[C@@H]2CO)c(F)c1 90794773 MVSJOKKIHLKESS-SECBINFHSA-N 238.237 1.798 30 40 BDEB C=C(C)COc1ccc(OC)cc1C(N)=O 51970509 BQBHFECJCYGAPM-UHFFFAOYSA-N 221.256 1.749 30 40 BDEB COCCCCNC(=O)c1ccc(C#N)c(C)n1 40108380 HMPQNBCRQMCFEM-UHFFFAOYSA-N 247.298 1.418 30 40 BDEB N#CCc1ccc(NC(=O)c2ccon2)cc1 50329638 JFALFBUBCXROGE-UHFFFAOYSA-N 227.223 1.993 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1ccc(OC)cc1 258177 SBKXSFJHCGQDMW-JTQLQIEISA-N 233.223 1.191 30 40 BDEB CN/C(=N\N=C\c1ccccc1)N(C)C 8642247 WEIMEXQNWMWSNP-UKTHLTGXSA-N 204.277 1.158 30 40 BDEB N#Cc1nccnc1N1CCc2ccccc2C1 54379082 VXPJTAFHJBLVLP-UHFFFAOYSA-N 236.278 1.911 30 40 BDEB CC/C(=N\NC(N)=S)c1ccc(O)cc1 55364226 KILNFGGOCKZLRM-FMIVXFBMSA-N 223.301 1.340 30 40 BDEB CN(C)C(=O)Oc1ccc(OCC#N)cc1 1657543 NHJXDFUIQAAHEM-UHFFFAOYSA-N 220.228 1.649 30 40 BDEB C=CCN1C(=O)[C@@H](C)C[C@H](CCC)C1=O 2287084 NBBIETPHPGKNJW-UWVGGRQHSA-N 209.289 1.984 30 40 BDEB N#Cc1cccc(CN2CCC(CO)CC2)c1 36720949 AZMXPZLXDMTTHD-UHFFFAOYSA-N 230.311 1.763 30 40 BDEB N#CCN1CCC[C@@H](C(=O)NC2CCCCC2)C1 49442795 HKEXVNNQRKAVSY-GFCCVEGCSA-N 249.358 1.671 30 40 BDEB CCS(=O)(=O)[C@H]1CCC(C#N)(C#N)C1 217943180 HZUFFGJKEKQZQR-QMMMGPOBSA-N 212.274 1.007 30 40 BDEB N#Cc1ccccc1CNC[C@H]1CCCCN1 72203906 QLDXYPSMYVVMFQ-CQSZACIVSA-N 229.327 1.790 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C\c2ccccc2F)n1 31841297 KTWHSCZCEKSURX-AUWJEWJLSA-N 246.245 1.663 30 40 BDEB C=CC[C@H](CO)NC(=O)OC(C)(C)C 38251832 ABDSMVSRKFOYMR-MRVPVSSYSA-N 201.266 1.448 30 40 BDEB N#Cc1cc(Cl)ccc1N1CC[C@@H](C(N)=O)C1 69780108 VOLSMHNNNSOACM-MRVPVSSYSA-N 249.701 1.523 30 40 BDEB CC(=O)N(C)c1ccc(/N=C\N(C)C)cc1 17250101 FPRDVPUSMFJIDA-LCYFTJDESA-N 219.288 1.891 30 40 BDEB N#Cc1ncn(CCOc2ccc(F)cc2)n1 40485956 TWOKGJMURVONHJ-UHFFFAOYSA-N 232.218 1.368 30 40 BDEB Nc1nonc1/N=C/c1ccccc1O 242155 QJUJBNHKYAGAIO-VZUCSPMQSA-N 204.189 1.108 30 40 BDEB CC(C)(CNC(=O)C1(C#N)CCCC1)C(=O)O 97036079 QWOYJEPLLSZCGX-UHFFFAOYSA-N 238.287 1.297 30 40 BDEB C=CCC[C@H](O)CN(C)c1cnn(C)c1 97015262 UNFZSFSPUOOZKO-NSHDSACASA-N 209.293 1.183 30 40 BDEB C/N=C(/N)N[C@@H]1CCCN(Cc2ccccc2)C1 58404744 AOLADZSUIRGRRV-CYBMUJFWSA-N 246.358 1.185 30 40 BDEB N#Cc1ccc(N[C@@H]2C[C@@H]3CC[C@@H]2O3)nc1 102682336 JLCHVVPVUJKAIO-AXFHLTTASA-N 215.256 1.685 30 40 BDEB C=CC/N=C(/NCC1CC1)N[C@H](C)CC 71804077 ALXKSTMCYSHWKE-SNVBAGLBSA-N 209.337 1.916 30 40 BDEB CCOC(=O)/C=C\C(=O)c1ccccc1 39185921 ACXLBHHUHSJENU-HJWRWDBZSA-N 204.225 1.989 30 40 BDEB N#Cc1ccc(CN2CCCNCC2)cc1 19230103 CKHPOEAVFDQAKD-UHFFFAOYSA-N 215.300 1.354 30 40 BDEB in-vitro C#CCNC(=O)N(C[C@@H]1C[C@H]1C)C(C)C 72302921 MZSQAQXVEACHNV-MNOVXSKESA-N 208.305 1.696 30 40 BDEB CSC[C@@H](C)NC(=O)c1ccc(C#N)[nH]1 89904117 SPFGJINSHHHPSJ-SSDOTTSWSA-N 223.301 1.368 30 40 BDEB NC(=O)COc1ccc(Cl)cc1/C=N/O 409227186 TXCMGHVDXHQCNW-UUILKARUSA-N 228.635 1.012 30 40 BDEB O=C(NO)c1cccc2c([N+](=O)[O-])cccc12 226289633 CBWACCBQDLHKHF-UHFFFAOYSA-N 232.195 1.867 30 40 BDEB CC(C)(C)OC(=O)Nc1cncc(CC#N)n1 228938532 FOACZPISPNTZQK-UHFFFAOYSA-N 234.259 1.890 30 40 BDEB N#Cc1ccc(SC(F)(F)F)nn1 91252733 XUWLYBDZGBLGMU-UHFFFAOYSA-N 205.164 1.960 30 40 BDEB CCOc1ccc(/C=N/n2cnnc2)c(O)c1 3232532 CNHOKHPDXRJXBY-MKMNVTDBSA-N 232.243 1.265 30 40 BDEB CC(=N/O)/C(C)=N\OC(=O)C(F)(F)F 18996801 YWTQZAVYZGZNSF-NPHMRBADSA-N 212.127 1.318 30 40 BDEB C#CCNC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1 26260581 MSFRFVKQFYTTRH-NWDGAFQWSA-N 217.243 1.679 30 40 BDEB C[C@H](NC(=O)c1cccc(C#N)c1)[C@@H]1CCCO1 27853736 SELWMBICMPCJBL-GWCFXTLKSA-N 244.294 1.856 30 40 BDEB N#Cc1ccc(N2CCN(C3CCC3)CC2)cn1 267432475 WZZRWXDPKVQWRS-UHFFFAOYSA-N 242.326 1.628 30 40 BDEB C=CCN1C(=O)N/C(=C/c2cccs2)C1=O 564250 VYBJYQQGGWWTAV-VQHVLOKHSA-N 234.280 1.827 30 40 BDEB COc1ccc(C[C@@](C)(N)C#N)cc1OC 22001947 GEFHJACVQBNFFP-GFCCVEGCSA-N 220.272 1.487 30 40 BDEB in-vitro C#CCNC(=O)c1ccccc1OCC 22761548 NWEAAGGIWDJYGZ-UHFFFAOYSA-N 203.241 1.448 30 40 BDEB O/N=C/c1ccc(-n2ccnc2)c(F)c1 12505738 VYGDSWUOSFKTKA-AWNIVKPZSA-N 205.192 1.820 30 40 BDEB in-vitro N#Cc1c(F)cccc1NCC(=O)NCC1CC1 36157769 JSJNBTKQKAUKEP-UHFFFAOYSA-N 247.273 1.635 30 40 BDEB CC(C)(C)C(=O)O/N=C(\N)c1ccccc1 18172967 WXWBGAZTDXFMRL-UHFFFAOYSA-N 220.272 1.896 30 40 BDEB N#CCN1CCN(c2ccccc2F)CC1 19852220 PFUDTJHWRKGPOE-UHFFFAOYSA-N 219.263 1.471 30 40 BDEB C#CCNC(=O)N1CCC[C@@H]2CCC[C@H]21 80587276 FQNXYCHYFIODAC-WDEREUQCSA-N 206.289 1.594 30 40 BDEB CC/N=C(/NC)N(C)Cc1ccc(OC)cc1 73733501 VFJNIIHDRVQITC-UHFFFAOYSA-N 235.331 1.722 30 40 BDEB COc1ccc(OC)c(NC(=O)C2(C#N)CC2)c1 126238380 WXLRYZLYPCSLHH-UHFFFAOYSA-N 246.266 1.946 30 40 BDEB N#Cc1ccccc1CN1CCC[C@@H](CN)C1 44529199 SARAOLAMOMSUJF-LBPRGKRZSA-N 229.327 1.729 30 40 BDEB C=CCCC(=O)NC[C@]1(OC)CCSC1 96119937 SVNGGJCCGAIZTI-LLVKDONJSA-N 229.345 1.591 30 40 BDEB CS(=O)(=O)O[C@@H]1CCOC2(CCCCC2)C1 74942333 CEOZACCFDCWEQN-SNVBAGLBSA-N 248.344 1.845 30 40 BDEB Cn1cc(/C=C/C(=O)c2cccs2)nn1 741464361 OIKFLBLWJLLOOG-SNAWJCMRSA-N 219.269 1.773 30 40 BDEB CC(C)=NN1C(=S)NC(C)(C)C[C@@]1(C)O 5377816 IJDPFENZNBHRNI-SNVBAGLBSA-N 229.349 1.450 30 40 BDEB Cn1ccnc(Nc2ccccc2C#N)c1=O 1565522230 LBTPUFDVOYABIV-UHFFFAOYSA-N 226.239 1.396 30 40 BDEB O=C1OC2=C(CCCc3ccccc32)C1=O 1678800 SGWFILHKFKEBSH-UHFFFAOYSA-N 214.220 1.860 30 40 BDEB CC[C@H]1CN(CC)CCN1c1cncc(C#N)n1 518156404 GFAKAELQWJAZBZ-LBPRGKRZSA-N 245.330 1.269 30 40 BDEB N#CCc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 53994825 CUHSBSIHSUVNOK-UHFFFAOYSA-N 229.199 1.446 30 40 BDEB COC(=O)Cn1cc(C#N)c(=O)c2ccccc21 70013079 YJWQRINZBNZCKV-UHFFFAOYSA-N 242.234 1.046 30 40 BDEB CC#CCN1CCC[C@@H]1c1noc(C)n1 76040182 SWSNKLVJCFAGPQ-SNVBAGLBSA-N 205.261 1.538 30 40 BDEB C/C(Cc1ccccc1)=N\NC(N)=S 16102296 CAWKBLMEVRWTLR-XYOKQWHBSA-N 207.302 1.438 30 40 BDEB Cc1cc(C)nc([C@@H](C#N)C(=O)NC(C)C)n1 89599260 XGWPNSXXWDWNGW-SNVBAGLBSA-N 232.287 1.225 30 40 BDEB N#C[C@H](C1CCCCC1)N1CCOCC1 34797514 YAFQGLVHJYKWFC-GFCCVEGCSA-N 208.305 1.791 30 40 BDEB N#C[C@@]1(NCc2ccccc2)CN2CCC1CC2 34182488 OIWKLVVIQTWRJM-OAHLLOKOSA-N 241.338 1.764 30 40 BDEB Cc1cccc(/C(=N\O)[C@H](C)S(C)(=O)=O)c1 96524502 HOCKSFNZHVTIIU-ASGQQMQCSA-N 241.312 1.606 30 40 BDEB C=CCCS(=O)(=O)Nc1cc(O)cc(F)c1 95982082 BOTCVWNPRUXIJE-UHFFFAOYSA-N 245.275 1.849 30 40 BDEB C=C1C(=O)O[C@H]2CC[C@@H]3OC(C)(C)O[C@H]3[C@@H]12 5437128 QAOPLWOFJULFQZ-AATLWQCWSA-N 224.256 1.398 30 40 BDEB C/C(CCc1c(C)n[nH]c1C)=N/NC(N)=S 17376812 VTNVNTBRUCCNPP-SDQBBNPISA-N 239.348 1.168 30 40 BDEB N#Cc1ccc(CN2CCC(=NO)CC2)cc1 19509852 SGNBAPMOCOFYMR-UHFFFAOYSA-N 229.283 1.984 30 40 BDEB N#Cc1c2c([nH]c(=O)c1C(=O)O)CCCCC2 78549811 SVKTUSYVPGHCFH-UHFFFAOYSA-N 232.239 1.214 30 40 BDEB C#CCSc1nc(=O)n2cc(C)ccc2n1 4499805 YIFZGZMNLYYJSJ-UHFFFAOYSA-N 231.280 1.123 30 40 BDEB N#Cc1ccc(N2C[C@H]3CCCC[C@@H]3C2)nn1 301972942 UPFKXKIHQMFDOB-GHMZBOCLSA-N 228.299 1.975 30 40 BDEB CC(=O)C1=C[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1 299754553 OCNSCSUKMXORLW-QMTHXVAHSA-N 242.230 1.554 30 40 BDEB N#CC(C#N)C(C#N)(C#N)[C@H]1CCCC1=O 78776 HHEVNIQTDOUUNK-VIFPVBQESA-N 212.212 1.053 30 40 BDEB CC1=CC[C@H](/C(C)=N\NS(C)(=O)=O)CC1 23549888 TVGDZNNXUAEJQB-RGAIUGGKSA-N 230.333 1.658 30 40 BDEB Cc1ccc(OCC(=O)N(CC#N)C2CC2)cc1 57534514 ANRRUARLVLUZOM-UHFFFAOYSA-N 244.294 1.888 30 40 BDEB C=C(C)CN1CCN(C[C@@H](O)C(C)(C)C)CC1 69630300 CQVLGVCGQSTRJP-CYBMUJFWSA-N 240.391 1.587 30 40 BDEB O=C(O)/C=N/Nc1ccc2ccccc2n1 72370096 SRHCWASESGCMGB-KPKJPENVSA-N 215.212 1.717 30 40 BDEB C=C(C)CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N 189256279 TUIBHLUBBGFQQN-UHFFFAOYSA-N 249.270 1.825 30 40 BDEB COc1cccc(/C=N/CC(OC)OC)c1 39409655 ISDDMVDVRURZNA-MDWZMJQESA-N 223.272 1.733 30 40 BDEB Cc1ccc(S(=O)(=O)[C@H]2C[C@@H]2C=O)cc1 217995169 ZOKJHZWUXBBWLS-KOLCDFICSA-N 224.281 1.356 30 40 BDEB CCN(CC#N)C(=O)[C@H](C)OCCC(C)C 124145071 BKCCLJHUOILFFG-NSHDSACASA-N 226.320 1.810 30 40 BDEB C#CCNC(=O)Cc1ccc(Cl)cc1 41634857 NFKQNWNJOPHIST-UHFFFAOYSA-N 207.660 1.632 30 40 BDEB O=C(NCC#Cc1ccccc1)c1ccncc1 15583794 ZUSVRRCXESZZQI-UHFFFAOYSA-N 236.274 1.863 30 40 BDEB C=C(C)C(=O)OC[C@H](O)COc1ccccc1 5194878 HFXVXHPSVLHXCC-LLVKDONJSA-N 236.267 1.546 30 40 BDEB O=S1(=O)C=C[C@@H](/N=C/c2ccccc2)C1 5899345 YBBLBTFOELRXLM-OYGDSYQHSA-N 221.281 1.416 30 40 BDEB CC(=O)NCC(=O)/C=C\c1ccc([N+](=O)[O-])cc1 17146275 HPNIAONVIDFGGK-DAXSKMNVSA-N 248.238 1.313 30 40 BDEB CC1(C)OB(c2ccnc3[nH]ncc23)OC1(C)C 206110725 HLOXDNPDKPTKRW-UHFFFAOYSA-N 245.091 1.257 30 40 BDEB CC(=O)O[C@@H]1CC[C@@H]2O[C@@H]2CC[C@H]1OC(C)=O 356670 DDOPOVHQTMCWBV-KKOKHZNYSA-N 242.271 1.191 30 40 BDEB C=C(C)C1(CCC(C)C)C(=O)NC(=O)NC1=O 1714805 VCNTXICMHSRAQW-UHFFFAOYSA-N 238.287 1.351 30 40 BDEB C[C@@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=N)O1 4722195 WSMUYSMZHDOAOV-GCHNEFCQSA-N 238.203 1.177 30 40 BDEB C#Cc1cccc(NC(=O)N2CCOCC2)c1 27344344 LQNCEQJWRCALFK-UHFFFAOYSA-N 230.267 1.532 30 40 BDEB C=C(C)CNC(=S)N/N=C1/C[C@@H]2CC=C[C@@H]12 36235246 VZAATXKCIMGLGD-NCPNGGJUSA-N 235.356 1.979 30 40 BDEB CC[C@H](CO)Nc1ccc([N+](=O)[O-])cc1C#N 28498996 LLAHIRRTUMYMSJ-SECBINFHSA-N 235.243 1.649 30 40 BDEB C#CCNC(=O)c1ccc(OCC=C)cc1 12986732 JWCGUCYUSPGVQV-UHFFFAOYSA-N 215.252 1.614 30 40 BDEB C[C@@]1(C(=O)O)CCN(c2cc(C#N)ccn2)C1 62933398 SQENDWVFCBDDOS-GFCCVEGCSA-N 231.255 1.254 30 40 BDEB C=CCNC(=O)[C@H]1CCCCN1CCC 69445280 RJOXLESVEXWBGP-LLVKDONJSA-N 210.321 1.553 30 40 BDEB N#C[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(N)=O 49545768 CPXDNIMEUWUPRU-SSDOTTSWSA-N 247.685 1.989 30 40 BDEB C#C[C@](O)(c1ccccc1)c1nccn1C 67319220 XEAPETKWQUXTCN-ZDUSSCGKSA-N 212.252 1.289 30 40 BDEB C#CCCOC(=O)/C=C/c1nccn1CC 95469304 QBJXULMVUZGSTE-VOTSOKGWSA-N 218.256 1.483 30 40 BDEB C1CC(OC[C@@H]2CO2)CCC1OC[C@H]1CO1 114476633 UIUBDTHCAMOZSM-CAODYFQJSA-N 228.288 1.128 30 40 BDEB Cc1cc(N2CCO[C@@H](C#N)C2)ncc1[N+](=O)[O-] 74748555 RXDWZHSVCOWTPV-VIFPVBQESA-N 248.242 1.027 30 40 BDEB Cc1ncc(Cn2c(C)nc(C#N)c2C#N)s1 135475843 RUIGJMPLTGDTCZ-UHFFFAOYSA-N 243.295 1.748 30 40 BDEB C=CCCC(=O)N1CCC2(CC1)OCCCO2 75156609 DFSNBVLDQDLRKE-UHFFFAOYSA-N 239.315 1.708 30 40 BDEB COCC(C)(C)N(C)C(=O)c1cc(C#N)ccn1 294043100 IWJJYPZZCJVJIS-UHFFFAOYSA-N 247.298 1.450 30 40 BDEB C=CCCCCC[C@@H](NC(C)=O)C(=O)O 61957890 ZVOCMVHWFJWMEB-SNVBAGLBSA-N 213.277 1.712 30 40 BDEB in-vitro O=C1C=CC(=O)[C@H]2Cc3ccccc3C[C@H]12 16919289 ZJOGOFARYCJMMA-RYUDHWBXSA-N 212.248 1.726 30 40 BDEB COCCO[C@H]1CCN(c2cnccc2C#N)C1 275823860 NJQSWMUVPCZTKU-LBPRGKRZSA-N 247.298 1.195 30 40 BDEB CC#CCOc1cc2c(nn1)CCSC2 585654244 FWPFUCDOHMSKEG-UHFFFAOYSA-N 220.297 1.668 30 40 BDEB CN(C)/C=N/c1ccc([N+](=O)[O-])cc1C#N 100005514 RLSZPRPVHOOMBN-KPKJPENVSA-N 218.216 1.688 30 40 BDEB in-vitro C=CCN(CCc1ccccc1)CC(N)=O 60168367 WZMOUTOVVYUIOY-UHFFFAOYSA-N 218.300 1.202 30 40 BDEB COc1ncccc1CNc1ncccc1C#N 32779273 VRUJHDSTLBTBHA-UHFFFAOYSA-N 240.266 1.969 30 40 BDEB C[C@H]1CCCC(C)(C)[C@]1(O)C#C[C@@H](C)O 4829848 MJQWBMRBYSWPQD-LOWVWBTDSA-N 210.317 1.948 30 40 BDEB CNC(=NC[C@@H](C)N1CCc2ccccc21)NC 97000447 PSYGUZARWFNDSA-LLVKDONJSA-N 246.358 1.232 30 40 BDEB C=CCNC(=O)NCc1ccc(OC)cc1 25052203 XZMNNIRJCUQYED-UHFFFAOYSA-N 220.272 1.680 30 40 BDEB C=C(C)CN(C)CC1CCN(CCO)CC1 69952069 SVEKFOMPRSSCFJ-UHFFFAOYSA-N 226.364 1.199 30 40 BDEB N/C(=N/O)c1c(OC(F)F)ccc(F)c1F 26522312 NHGFYYBTJXNQHY-UHFFFAOYSA-N 238.140 1.661 30 40 BDEB C[C@@]1(O)CC(=O)C=C(c2cccnc2)C1 40538551 DUORREVZENFZDF-LBPRGKRZSA-N 203.241 1.579 30 40 BDEB COc1cc(Br)ncc1C#N 259530608 FFOGAHRTCMCEDA-UHFFFAOYSA-N 213.034 1.724 30 40 BDEB CCOc1ccc(C#N)cc1NCC(=O)OC 49066582 GPEYWJWOUACFMZ-UHFFFAOYSA-N 234.255 1.542 30 40 BDEB Cc1cc(C)nc([C@H](C#N)C(=O)NC(C)C)n1 89599262 XGWPNSXXWDWNGW-JTQLQIEISA-N 232.287 1.225 30 40 BDEB C[C@H](CC#N)NC(=O)c1ccc([N+](=O)[O-])cc1O 96012404 AIVWQSWOUJKROC-SSDOTTSWSA-N 249.226 1.332 30 40 BDEB C(=N/n1cnnc1)\c1c[nH]c2ccccc12 61066 XBDRNNWKGLPRIX-GIDUJCDVSA-N 211.228 1.642 30 40 BDEB N#CC(CCO)(CCO)c1ccccc1 1748733 UOZFONUAKNTHHC-UHFFFAOYSA-N 205.257 1.213 30 40 BDEB CN(C)CCNC1=CC(=O)CC(C)(C)C1 100152673 JKUIVKVFFQDCEO-UHFFFAOYSA-N 210.321 1.411 30 40 BDEB CC#CCS(=O)(=O)c1cccc(C(=O)O)c1 51664178 CLWNXZCHZUEJJF-UHFFFAOYSA-N 238.264 1.182 30 40 BDEB C#CCCCCC(=O)Nc1cnccn1 120477191 HNEFTFIOWCMPOO-UHFFFAOYSA-N 203.245 1.609 30 40 BDEB C=CCOC[C@H](O)CN(C)CCCC 5783475 PROKNPGXDURANR-LLVKDONJSA-N 201.310 1.282 30 40 BDEB Cc1c(Br)c(CC#N)nn1C 1565504870 XNBPPBNACMGAPD-UHFFFAOYSA-N 214.066 1.557 30 40 BDEB Cc1cc(NC(=O)c2cccc(C#N)c2)[nH]n1 47555255 GFFBAPFBQRUCIT-UHFFFAOYSA-N 226.239 1.842 30 40 BDEB CC1=NOC(=O)/C1=C/c1cccc(O)c1 105178063 SQDJBRVOQLGSRO-UXBLZVDNSA-N 203.197 1.708 30 40 BDEB Cc1ccc(C2=NOC(=N\O)/C2=N/O)cc1 100100485 BJPYKGWBGQNDLW-IXIPZQGVSA-N 219.200 1.347 30 40 BDEB COC(=O)[C@@H]1O[C@]1(C)c1ccc(OC)cc1 59442313 PYJFQHLTTWFMBD-CMPLNLGQSA-N 222.240 1.482 30 40 BDEB N#Cc1cccc([C@H]2NC(=O)[C@H]3CCCCN23)c1 65592490 VCIQAEJIYHXXLY-OLZOCXBDSA-N 241.294 1.541 30 40 BDEB N#C[C@@H]1CN(Cc2ccccc2)C[C@H]1C#N 26895082 XIWMQEMWDVQAEC-CHWSQXEVSA-N 211.268 1.782 30 40 BDEB C[C@@H](CC#N)N(C)C(=O)Nc1nccs1 72314431 GJJWHLYGSWDZKC-ZETCQYMHSA-N 224.289 1.909 30 40 BDEB N#CCN1CC[C@@H](CNc2ncccc2C#N)C1 65474519 HKEFGKVOSVDPBI-NSHDSACASA-N 241.298 1.211 30 40 BDEB C[C@H](Cc1cccs1)/C(O)=N/S(C)(=O)=O 76758315 WAHZJROIRQFKKS-SSDOTTSWSA-N 247.341 1.843 30 40 BDEB C#CCN(C)Cc1ccc2c(c1O)OCO2 39149936 PCSQOANOCZFWDX-UHFFFAOYSA-N 219.240 1.186 30 40 BDEB N#Cc1ccc(C(=O)OCC[C@@H]2CCCO2)nc1 96453090 ZTXCYERLUXJRNV-NSHDSACASA-N 246.266 1.679 30 40 BDEB C=C(C)CN1C[C@@H](O)Cc2ccccc21 278790925 DYXYETXTDRBOQF-LBPRGKRZSA-N 203.285 1.986 30 40 BDEB C=CC/N=C(/NCCOC)N1CCC[C@@H](C)C1 72876402 IEAVVVRNKDMWKC-GFCCVEGCSA-N 239.363 1.496 30 40 BDEB N/C(=N/CCCc1ccccc1)N1CCOCC1 104153195 PJOCNEKSZKYUMJ-UHFFFAOYSA-N 247.342 1.266 30 40 BDEB CCC/N=C(\S)N1CCN(CC)CC1 8686292 PZDPHCDKNQFWGQ-UHFFFAOYSA-N 215.366 1.320 30 40 BDEB C#CCCCCNC(=O)Nc1ncco1 158916560 DJIHWFWTNVFWSO-UHFFFAOYSA-N 207.233 1.600 30 40 BDEB N#Cc1c(N)nc(-c2ccccn2)c(C#N)c1C#N 20405000 SGVIEEDXQBTFFX-UHFFFAOYSA-N 246.233 1.341 30 40 BDEB CN(CC(C)(C)C=O)C(=O)c1ccccc1 1726976 YAKWALCQEUSXFG-UHFFFAOYSA-N 219.284 1.984 30 40 BDEB CO/N=C(\C)c1ccc2[nH]c(=O)[nH]c2c1 32869075 JVKWOHFAEURVRX-AWNIVKPZSA-N 205.217 1.227 30 40 BDEB O=[N+]([O-])c1ccc(/C(=N\O)n2ccnc2)cc1 103557763 SYRZBGJFQWYDOP-ZRDIBKRKSA-N 232.199 1.475 30 40 BDEB C#CCNC(=O)c1ccc2nc(C)c(C)nc2c1 12979126 HFFFLHYRDCSOSL-UHFFFAOYSA-N 239.278 1.610 30 40 BDEB CC1(C)CCCC(C)(C)C(=N\N)/C1=N/N 13764386 LMEUCBIDGSMGLJ-SFGFDRCGSA-N 210.325 1.852 30 40 BDEB Cc1cnn(C[C@@H](C)Nc2ccc(C#N)cn2)c1 71186467 NEZFHUZUQMZDRM-LLVKDONJSA-N 241.298 1.959 30 40 BDEB C=CCc1c(O)nc2n(c1=O)CCCS2 17242557 PZQMRPUODROMET-UHFFFAOYSA-N 224.285 1.173 30 40 BDEB CO[C@]1(C)C[C@@H](Nc2nccnc2C#N)C1(C)C 75064479 ZEIYQMHJUHYISV-ZWNOBZJWSA-N 246.314 1.964 30 40 BDEB Cc1cccc(N2CC(=O)[C@@H](C#N)C2)c1 72206618 YWDBMCSHKQWPMR-JTQLQIEISA-N 200.241 1.524 30 40 BDEB N#Cc1ccc(NC2CCC(O)CC2)cn1 131880153 OXWJEKLKLBVWSA-UHFFFAOYSA-N 217.272 1.669 30 40 BDEB CN(/C(N)=N/C[C@H]1CCC=CO1)C1CC1 225435864 GQBOGEBMXHHUAZ-SNVBAGLBSA-N 209.293 1.088 30 40 BDEB CCOc1cccc(C(=O)NC[C@H]2CO2)c1 95096937 DRCQKYBHGPJXRK-NSHDSACASA-N 221.256 1.214 30 40 BDEB N#Cc1cccc(S(=O)(=O)C(F)(F)F)c1 91252804 WXMJEHMFHQKWFX-UHFFFAOYSA-N 235.186 1.852 30 40 BDEB CCNC(=O)N1CCN(CCCCC#N)CC1 76553867 PYSWPTYNVGYXHF-UHFFFAOYSA-N 238.335 1.027 30 40 BDEB COc1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-] 241622 HMNKZRDJYHHACS-WLRTZDKTSA-N 247.214 1.077 30 40 BDEB CC(C)(C)OC(=O)N1CCC(=O)/C(=C/NO)C1 1888920802 IDIBBCIYHQMJFI-SOFGYWHQSA-N 242.275 1.059 30 40 BDEB O=S1(=O)C=C[C@H](/N=C\c2ccoc2)C1 18170000 KUDQFUJZKPMHJV-QFQXNISHSA-N 211.242 1.009 30 40 BDEB Cc1csc(CN=C(N(C)C)N(C)C)n1 170909464 PYASYKFXSGMYKS-UHFFFAOYSA-N 226.349 1.431 30 40 BDEB C#CCNC(=O)CN(Cc1ccccc1)C(C)C 40473316 WPSPMGNZPPSFMN-UHFFFAOYSA-N 244.338 1.646 30 40 BDEB CC(=O)Nc1ccc(C(=O)/C=C/N(C)C)c(O)c1 23127143 ZRLJCUGVVOSVKU-VOTSOKGWSA-N 248.282 1.609 30 40 BDEB N#Cc1ccc(OCCN2CCSCC2)cc1 34674346 GDUKILXUHCUUSO-UHFFFAOYSA-N 248.351 1.986 30 40 BDEB C[C@@H](Cn1cccn1)Nc1ccc(C#N)cn1 47873533 DCJPTSOHMSHDEP-JTQLQIEISA-N 227.271 1.650 30 40 BDEB COc1ccc(NC(=O)CC#N)c([N+](=O)[O-])c1 12650242 NDXWUHAIRAENST-UHFFFAOYSA-N 235.199 1.456 30 40 BDEB N#C[C@@H](CN1CCCC1)[C@@H](O)c1ccccn1 58159395 OFHWHGXMMUOASM-WCQYABFASA-N 231.299 1.351 30 40 BDEB C=CCNC(=S)N/N=C1/C[C@H]2CC=C[C@@H]12 36239720 YXQRNZNIJLPEDN-CVFBAYSTSA-N 221.329 1.589 30 40 BDEB N#CCn1nc(-c2ccccc2)ccc1=O 5388257 CVNWYUWIPFKYOG-UHFFFAOYSA-N 211.224 1.434 30 40 BDEB C[C@@H]1C(=O)N(CC#N)C(=O)N1c1ccccc1 14169726 ADOWDBZCUNFJLP-SECBINFHSA-N 229.239 1.367 30 40 BDEB CCN(CC#CCO)Cc1ccc(OC)cc1 65740979 ZBWGWOJBMMIYJB-UHFFFAOYSA-N 233.311 1.513 30 40 BDEB in-vitro C#CCCNS(=O)(=O)C1CCCCC1 69792027 KITPUOBKWQKMCC-UHFFFAOYSA-N 215.318 1.262 30 40 BDEB N#Cc1ccc(=O)n(Cc2ccccc2F)c1 334191569 IRDYXQRZLDTWRS-UHFFFAOYSA-N 228.226 1.907 30 40 BDEB N#Cc1ccc(N2CCOCC2=O)c(Cl)c1 228951948 BFITYHMCIQLNEP-UHFFFAOYSA-N 236.658 1.575 30 40 BDEB N/C(=N\C1CC1)NCCC1=CCCCC1 52043475 SYHODXGIHFFVMK-UHFFFAOYSA-N 207.321 1.944 30 40 BDEB C#C[C@H](C)OC(=O)c1cccc(OC)c1 32176849 LZYKATSAEGECCP-VIFPVBQESA-N 204.225 1.874 30 40 BDEB OC[C@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 16138009 NNCGJXHCTDUHAH-UQOJHRKSSA-N 238.331 1.462 30 40 BDEB NC(=S)N/N=C1\CCCC[C@@H]1c1ccccn1 13305653 HIOOQWNERNJXSZ-DXXBARHASA-N 248.355 1.928 30 40 BDEB N#CC1(C(=O)NCCc2ccc(F)cc2)CC1 44225620 DKQQGKDLKZLQOM-UHFFFAOYSA-N 232.258 1.788 30 40 BDEB Cc1nc(C2=C(N)N(C3CC3)CC2=O)sc1C 13691865 YKVRCCYVDFMJMJ-UHFFFAOYSA-N 249.339 1.434 30 40 BDEB COc1ccc(C(=O)N[C@@H](C)CC#N)c(O)c1 50337248 XVMIOCGBALXXPF-QMMMGPOBSA-N 234.255 1.433 30 40 BDEB C=CCN1C(=O)CCN(C(C)=O)c2ccccc21 84319 KPOKLIRNGJBGBL-UHFFFAOYSA-N 244.294 1.962 30 40 BDEB C=CCN1CCN(CCOCC)[C@@H](C)C1 69840457 SEFIOYYEWBCVGS-LBPRGKRZSA-N 212.337 1.215 30 40 BDEB C[C@@H](O)C#C[C@]1(O)[C@H](C)CCCC1(C)C 4829846 MJQWBMRBYSWPQD-WZRBSPASSA-N 210.317 1.948 30 40 BDEB C=C1C(C)(C)[C@@]2(C(=O)O)CC[C@@]1(C(N)=O)C2 100747126 UEWSBSSBTWURBG-NEPJUHHUSA-N 223.272 1.309 30 40 BDEB C#CCCC(=O)NCc1cccc(COC)c1 39150624 AAKBCVJXORGJLZ-UHFFFAOYSA-N 231.295 1.863 30 40 BDEB N#Cc1ccccc1OCC(=O)N1CCCCC1 19518046 PIWQRBMDTNHKBX-UHFFFAOYSA-N 244.294 1.950 30 40 BDEB COC(=O)c1cnc2c(c1)c(C#N)cn2C 72190678 SRKVUBMQUDUCNR-UHFFFAOYSA-N 215.212 1.232 30 40 BDEB N#Cc1cccc(CN2CCCC[C@H]2C(N)=O)c1 47865809 CAXYKKSRKRCSLW-ZDUSSCGKSA-N 243.310 1.398 30 40 BDEB CCNC(=NC[C@@H]1CCC[C@H]1OC)NCC 97230617 LJHBAVIOUGANIC-WDEREUQCSA-N 227.352 1.377 30 40 BDEB C=CCSCCNC(=O)c1cncc(F)c1 96467899 HFEVEOLNUOLZQL-UHFFFAOYSA-N 240.303 1.870 30 40 BDEB C#CC[C@@](C)(O)c1ccc(OC)c(OC)c1 575447630 SMPJBKXFVNOOFR-CYBMUJFWSA-N 220.268 1.935 30 40 BDEB C#CCNC(=O)c1sc(CC)nc1C 50552439 VPGSGQCJKWGEQA-UHFFFAOYSA-N 208.286 1.377 30 40 BDEB C[C@H](Cn1cccn1)NC[C@@H](C#N)CCC#N 69877674 WESLLPFQXKSJLR-VXGBXAGGSA-N 231.303 1.305 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](O)C1(C)C 953067705 UNDJFJSBMKUPQA-DTWKUNHWSA-N 240.303 1.516 30 40 BDEB C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\N 16958413 PWRWYPXCIANXFH-LZWSPWQCSA-N 238.131 1.567 30 40 BDEB Cc1c(/C=C/C(=O)c2ccc[nH]2)cnn1C 8843456 OEATZINHWQHEQF-AATRIKPKSA-N 215.256 1.953 30 40 BDEB C#CCOCNC(=S)Nc1ccc(C)cc1 2145533 ICPMXDLLZDFSJT-UHFFFAOYSA-N 234.324 1.889 30 40 BDEB C/N=C(/NCCc1cccs1)NC(C)C 72283270 MVFABVSVFRHAPR-UHFFFAOYSA-N 225.361 1.864 30 40 BDEB C=CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O 26893726 XVMAKOPYGXUPPU-LLVKDONJSA-N 229.276 1.931 30 40 BDEB C#CCNC(=O)c1csc2c1CCCC2 13024185 YUZYAAZGKSZOKK-UHFFFAOYSA-N 219.309 1.990 30 40 BDEB CCOC(=O)[C@]1(C)O[C@]12CCO[C@H](C)C2 4023294 QRRLJOPJLWRZQP-MIMYLULJSA-N 214.261 1.276 30 40 BDEB biogenic CCCc1nc2n(c(=O)c1C#N)CCCS2 5607366 QHGRSROTUVYLON-UHFFFAOYSA-N 235.312 1.563 30 40 BDEB COC(CC1(C)C(C#N)(C#N)C1(C#N)C#N)OC 96336935 DRAIIHCPYQAFNB-UHFFFAOYSA-N 244.254 1.082 30 40 BDEB C#Cc1ccc(I)nn1 217470175 QKQRICOJJAQSKB-UHFFFAOYSA-N 230.008 1.063 30 40 BDEB C#Cc1cccc(NC(=O)[C@@H]2CCOC2)c1 42011886 GRNOBDVIRAKDJA-LLVKDONJSA-N 215.252 1.643 30 40 BDEB CCN1CCC[C@H](Oc2nccnc2C#N)C1 96530031 UCLJYYIKMYYZMG-JTQLQIEISA-N 232.287 1.211 30 40 BDEB C[C@@H](NS(C)(=O)=O)c1ccc(C#N)cc1 30359867 QYVGKPXAJGCVLB-MRVPVSSYSA-N 224.285 1.168 30 40 BDEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C(C)=N/O 6796066 IOKULDITHLGXCJ-LUHPIMIVSA-N 231.255 1.875 30 40 BDEB N/C(=N/C[C@@H]1CC=CCC1)N1CCSCC1 104177401 LQGFRWMGDYTIPY-LLVKDONJSA-N 239.388 1.706 30 40 BDEB CC(=O)NN1C[C@@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C#N)C3 100746597 HCHRTCZRDAPBQV-MROQNXINSA-N 233.315 1.442 30 40 BDEB COC(=O)/C=C1\C[C@@H](C)C2=C(N1)SCC2=O 104223310 RZMDAJDYPOWCRZ-LTYDNXFVSA-N 239.296 1.200 30 40 BDEB C#CCN[C@H](CO)c1cc(F)c(F)c(F)c1 97238428 JPDRSYRTCNYJNI-SNVBAGLBSA-N 229.201 1.360 30 40 BDEB C=CCNC(=O)N[C@@H]1CCC[C@]1(C)CO 78932948 FAIBMGOFGUSHFK-MWLCHTKSSA-N 212.293 1.023 30 40 BDEB CO[C@@H](C)C/N=C(\N)N1CCC[C@@H](C)C1 189388609 HBKKZXTZGJWMFQ-ZJUUUORDSA-N 213.325 1.068 30 40 BDEB CC(C)(C)OC(=O)N[C@]1(C#N)CC1(F)F 39326156 KJNNIOHVDURKIR-QMMMGPOBSA-N 218.203 1.812 30 40 BDEB COc1cc(C#N)c(OC(C)=O)c2c1OCO2 66089593 KNOCSGBYKRYSBI-UHFFFAOYSA-N 235.195 1.221 30 40 BDEB CC(C)N(Cc1ccccc1C#N)C(=O)CN 79420237 FWVVLYQTJZGCAI-UHFFFAOYSA-N 231.299 1.254 30 40 BDEB COC(=O)CCC(=O)c1ccccc1C#N 232226751 NCGFZCPXNQNGMR-UHFFFAOYSA-N 217.224 1.694 30 40 BDEB C=CCCC(=O)N1CC(Oc2cccnc2)C1 238866684 LXVOLLFZWWPHEL-UHFFFAOYSA-N 232.283 1.637 30 40 BDEB N#Cc1nc(-c2ccco2)oc1N1CCNCC1 20281706 HFDRFJPQTZSDIB-UHFFFAOYSA-N 244.254 1.216 30 40 BDEB in-vitro C#CCNC(=O)CN(C)[C@H](C)c1ccc(C)cc1 40540610 MSEPLGKQOZOPJH-CYBMUJFWSA-N 244.338 1.737 30 40 BDEB CC1=C2C=C[C@@H]3C[C@@H](O)[C@H](O)C[C@@H]3[C@@H]2CCC1=O 4759977 GFJXYOAERZJHJG-USTATANYSA-N 248.322 1.600 30 40 BDEB N#Cc1ncn(CCCC(=O)c2ccccc2)n1 21913935 JPWXOLCOJZXOIZ-UHFFFAOYSA-N 240.266 1.813 30 40 BDEB C=C(C)CN(CC)C(=O)c1nccn2ccnc12 72294374 MJPPSTNFCGHCKG-UHFFFAOYSA-N 244.298 1.768 30 40 BDEB N=c1c2ccccc2nc(S)n1CCS 104057485 WKBZCTIGEOCFQN-UHFFFAOYSA-N 237.353 1.734 30 40 BDEB CC(=O)O/N=C(Cl)\C(Cl)=N/OC(C)=O 100072832 KIGDWMWQZPZZOW-NXZHAISVSA-N 241.030 1.217 30 40 BDEB Cc1ccc(-n2ncc(C#N)c2N)c(C)c1 8768381 GKFLMDJKODZPLE-UHFFFAOYSA-N 212.256 1.943 30 40 BDEB in-vitro COc1ccc(C(=O)/C=C/C(=O)O)cc1OC 3643364 QUWWWXPLUJFEHM-GQCTYLIASA-N 236.223 1.527 30 40 BDEB C[C@@H](CNC(=O)CC#N)c1ccccc1 72226803 BUDQETVKICQZAU-JTQLQIEISA-N 202.257 1.820 30 40 BDEB CC(=O)NCCNc1ccc([N+](=O)[O-])cc1C#N 5637545 SVGLHBXJLVCYTC-UHFFFAOYSA-N 248.242 1.014 30 40 BDEB N#CCCCCN1CCc2cncnc2C1 69512463 WPWSIWWOKIFXQA-UHFFFAOYSA-N 216.288 1.529 30 40 BDEB C#CC/N=C1/SC[C@H](C(=O)OCC)S1 36644047 MXRSHKYSWGELQZ-BFUDMSGGSA-N 229.326 1.387 30 40 BDEB N#Cc1ccc(C(=O)O)c(C(F)(F)F)n1 71864283 MFALOKVJQIUJKP-UHFFFAOYSA-N 216.118 1.670 30 40 BDEB O=C(O)C1=CC2=C(CCCC2)N[C@@H]1S 217677233 OGMVAEZPALEAEI-SECBINFHSA-N 211.286 1.685 30 40 BDEB N#Cc1ccc(C(F)(F)F)cc1NN 83325000 WQKCMALAGKGGIP-UHFFFAOYSA-N 201.151 1.863 30 40 BDEB C=CCN1CCNC[C@H]1c1ccc(OC)cc1 257279182 OFKAFRFRUGXPCH-AWEZNQCLSA-N 232.327 1.828 30 40 BDEB O/N=C1/CCCCCC[C@H]1Sc1nn[nH]n1 6185591 TVOCLEIASWIVJE-HLPMDPMVSA-N 241.320 1.845 30 40 BDEB O=C1CSC(=S)N1/N=C/c1cccnc1 1045210 FZAAUTBSWARWQN-VZUCSPMQSA-N 237.309 1.276 30 40 BDEB CC1=C[C@H](C)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N 100203229 QLFUGZXELNZSBS-NDMJEZRESA-N 240.266 1.892 30 40 BDEB CC[C@@H](CO)Nc1ncc([N+](=O)[O-])cc1C#N 20827344 GFAZDRVQQRQWDF-QMMMGPOBSA-N 236.231 1.044 30 40 BDEB COCCOC(=O)[C@@H](C#N)C(C)(C)CC(C)=O 2045220 MSTSPAVZQSJDDA-SNVBAGLBSA-N 241.287 1.321 30 40 BDEB C=CCNC(=O)c1cc(-c2ccco2)[nH]n1 28271282 NCTHVPJSGVDCSE-UHFFFAOYSA-N 217.228 1.586 30 40 BDEB Cc1cc(O)n(-c2ccccc2)c(=O)c1C#N 105627545 KYTZAAGGVBMEFO-UHFFFAOYSA-N 226.235 1.723 30 40 BDEB C[C@]1(CO)CCC[C@H]1Nc1ccc(C#N)cn1 96427240 ZJJMFNZDTADEEE-DGCLKSJQSA-N 231.299 1.916 30 40 BDEB C#C[C@H](C)OC(=O)[C@H]1CC(=O)Nc2ccccc21 96442474 JQHLZIUMCVXVHE-ONGXEEELSA-N 243.262 1.677 30 40 BDEB CC#CCNC(=O)c1cc([N+](=O)[O-])ccc1O 97235729 LJVYKYOXAOCOFR-UHFFFAOYSA-N 234.211 1.054 30 40 BDEB CCNC(=NCc1cc(C#N)ccc1F)NCC 97212639 HWNDRCJGRAXNSR-UHFFFAOYSA-N 248.305 1.772 30 40 BDEB N#Cc1ccnc(N2CCC(CO)CC2)c1 34959156 AHYSTOWSSMOAOI-UHFFFAOYSA-N 217.272 1.162 30 40 BDEB c1ccc(CN2CC[C@@H](OC[C@@H]3CO3)C2)cc1 95095888 SYSOBSUBLWSICT-ZIAGYGMSSA-N 233.311 1.676 30 40 BDEB N#CCCn1nc(C(F)(F)F)cc1O 100617175 QXWWEEBBAXGFDH-UHFFFAOYSA-N 205.139 1.521 30 40 BDEB N#Cc1nccnc1N[C@@H]1CCC[C@H]2OCC[C@H]12 95415129 IXOXDUPYFYWDAC-CKYFFXLPSA-N 244.298 1.718 30 40 BDEB CCOC(=O)/C(=N/Nc1ccccc1)N1CC1 3174288 GGCSYRMYMUMPDV-KAMYIIQDSA-N 233.271 1.291 30 40 BDEB NC(=S)N/N=C\c1nccc2ccsc12 5203042 ZQIGABSQCRGDKJ-XGICHPGQSA-N 236.325 1.463 30 40 BDEB C#Cc1cccc(NC(=O)N2CCC(O)CC2)c1 40526894 WYLDZVDWSWDNCO-UHFFFAOYSA-N 244.294 1.657 30 40 BDEB CC(=O)c1ccc(N/N=C2/C(=O)ON=C2C)cc1 102034003 OIEWVFFECZKMGD-SDNWHVSQSA-N 245.238 1.590 30 40 BDEB O=C1CSC(=S)N1/N=C\c1ccc[nH]1 109746262 VQNRYUUHPBYHQE-WMZJFQQLSA-N 225.298 1.209 30 40 BDEB C=CCN1C(=O)[C@@H](NC(C)=O)c2ccccc21 18240357 CJCCLSDPEZHEQQ-LBPRGKRZSA-N 230.267 1.396 30 40 BDEB N#Cc1cccc(CNC(=O)C2CCOCC2)c1 58690029 IDJSZICQQDEEFX-UHFFFAOYSA-N 244.294 1.601 30 40 BDEB C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC 38997928 QPMUXIIQQHTMKO-MRVPVSSYSA-N 227.260 1.076 30 40 BDEB in-vitro C=CCNc1nnc(SCC(C)=O)s1 5784978 RHJQTYZTBNLTMQ-UHFFFAOYSA-N 229.330 1.817 30 40 BDEB COC(=O)C[C@H](NC(=O)CC#N)c1ccccc1 83374938 WTHKYJNQIARZOH-NSHDSACASA-N 246.266 1.321 30 40 BDEB CC[C@H](C)NC(=O)CSc1ncccc1C#N 7051707 KACCTGPWYUZPTF-VIFPVBQESA-N 249.339 1.960 30 40 BDEB C=C(Cl)CN1CCO[C@H](CC(=O)OC)C1 83884683 HRBGGNJKNAAIDG-SECBINFHSA-N 233.695 1.003 30 40 BDEB CCOC[C@@]1(C#N)CC[C@H](S(C)(=O)=O)C1 217935015 RMNKCSKJEJOUNC-UWVGGRQHSA-N 231.317 1.130 30 40 BDEB COc1ccc(C[C@H](C#N)C(OC)OC)cc1 19785307 BNTSTDJYUUEYQK-LLVKDONJSA-N 235.283 1.996 30 40 BDEB CN1C(=O)N/C(=C\c2ccc(C#N)cc2)C1=O 3846982 MZTSYRCTZYQGJS-POHAHGRESA-N 227.223 1.081 30 40 BDEB CC(=O)OCC(=O)c1cccc(C#N)c1 238140487 NPVALYIRROGTHS-UHFFFAOYSA-N 203.197 1.304 30 40 BDEB CCOC(=O)C[n+]1cccc(Br)c1 1595177 IVDZVQUDSJKMBB-UHFFFAOYSA-N 245.096 1.300 30 40 BDEB CCCOC(=O)C(=O)[C@H](C#N)c1ccccc1 1715369 IKYRQDVNKFOZDW-LLVKDONJSA-N 231.251 1.816 30 40 BDEB C=CCCC(=O)N[C@@H](C(=O)O)[C@@H](C)CC 54399457 NTJRSUCGNYCBNO-WCBMZHEXSA-N 213.277 1.568 30 40 BDEB CCN1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 22861189 AWTAMPPIKIRJJE-SRLDTDKHSA-N 237.347 1.253 30 40 BDEB CCNC(=S)N/N=C\c1ccccc1O 57830324 PQOOQEGYZITVNT-GHXNOFRVSA-N 223.301 1.210 30 40 BDEB CC[C@@H](CC#N)NC(=O)c1ccc(O)cc1O 97140565 AVJYJMLVGGLCJM-QMMMGPOBSA-N 234.255 1.520 30 40 BDEB C=CCOc1ccc(NC(=O)C(=O)NCC)cc1 408709743 WMZGPNGYVIOHIA-UHFFFAOYSA-N 248.282 1.326 30 40 BDEB C=CCNC(=O)N1CC[C@@H](CN(C)CCC)C1 80654153 BBTPVWJNYNRFBD-LBPRGKRZSA-N 239.363 1.546 30 40 BDEB COc1cc(COC[C@H]2CO2)cc(OC)c1 95096140 HLHSAFWXLDIMPB-LBPRGKRZSA-N 224.256 1.619 30 40 BDEB C=CCn1c(-c2ccc([N+](=O)[O-])cc2)noc1=O 70007653 JQNQEBKSACDVAM-UHFFFAOYSA-N 247.210 1.598 30 40 BDEB C#CCN(c1cnc(C#N)cn1)C1CCCC1 192555966 XCGQHIJXIIPRNT-UHFFFAOYSA-N 226.283 1.730 30 40 BDEB Cc1ccc(/C=N/Nc2nn[nH]n2)s1 6301919 UAFIRPJNQPUGKG-XBXARRHUSA-N 208.250 1.016 30 40 BDEB CCOC(=O)c1cncc(C#CCN(C)C)c1 20300038 LXTGZZKFUKFABN-UHFFFAOYSA-N 232.283 1.171 30 40 BDEB C#CC(=O)Nc1cc(OC)ccc1OC 239562546 CELXLBXVVPJSHA-UHFFFAOYSA-N 205.213 1.276 30 40 BDEB COC(=O)/C(=N\Nc1ccc(F)cc1)C(C)=O 100921337 FFEIIFUMEVVHMH-UVTDQMKNSA-N 238.218 1.356 30 40 BDEB C=C[C@@](C)(C#CCN1CCCCC1)OC(C)=O 53237 MOWBFSVWUWWXGP-AWEZNQCLSA-N 235.327 1.984 30 40 BDEB Cc1ccc(S(=O)(=O)OC[C@@H](C)O)cc1 2564439 ZRLDVMGSMOLUOJ-SECBINFHSA-N 230.285 1.081 30 40 BDEB Cc1cc(O)n(Nc2ccccc2)c(=O)c1C#N 6069599 KVWONRVEOSFECU-UHFFFAOYSA-N 241.250 1.609 30 40 BDEB C#CCOC(=O)c1oc2c(c1C)C(=O)CCC2 75602078 ZITDERFYGBQIIR-UHFFFAOYSA-N 232.235 1.897 30 40 BDEB COc1ccc(COC[C@H]2CO2)cc1OC 3389615 HXJFFWGEHYIYMQ-JTQLQIEISA-N 224.256 1.619 30 40 BDEB in-vitro N#Cc1ccc(Br)c(CO)c1 44857486 MKEWOMLQLUYQPK-UHFFFAOYSA-N 212.046 1.813 30 40 BDEB in-vitro CC[C@@H](C#N)NC(=O)COC1CCCCC1 69508428 QBYLEBPSSLBJPV-JTQLQIEISA-N 224.304 1.754 30 40 BDEB N#C[C@H]1CCN(Cc2ccccc2)CC1=O 90562457 PLUIIDRINYZIIS-GFCCVEGCSA-N 214.268 1.601 30 40 BDEB N#Cc1cc(F)ccc1N1CCOCC1 68577418 BJWGVYUXZCRDRZ-UHFFFAOYSA-N 206.220 1.534 30 40 BDEB in-vitro CC(C)(C=O)N1CCN(Cc2ccccc2)CC1 19369650 GGPOHDRPWMANLD-UHFFFAOYSA-N 246.354 1.782 30 40 BDEB CC(C)OCCCn1cnc(C#N)c1C#N 97146265 PYNJPSZMPTYRAH-UHFFFAOYSA-N 218.260 1.442 30 40 BDEB CN(Cc1cnccn1)C[C@@H](C#N)CCC#N 83867606 HFNLKLZTONFJFV-LLVKDONJSA-N 229.287 1.352 30 40 BDEB C=CC/N=C(\N)NCCOc1ccc(OC)cc1 75581893 SWNLYBWWSJDXKQ-UHFFFAOYSA-N 249.314 1.164 30 40 BDEB C[C@H](CC#N)N(C)C(=O)[C@@H]1Cc2ccccc2O1 63094017 WQRALSHOOCPJBN-MFKMUULPSA-N 244.294 1.751 30 40 BDEB COc1ccc2c(c1)C(=O)C=C(O)C2=O 38221059 RZMSKDLHMYQJGS-UHFFFAOYSA-N 204.181 1.516 30 40 BDEB Cc1ccc(-n2cc(C=O)cc2C#N)nc1 225299547 KZDMNFTYYMCXJL-UHFFFAOYSA-N 211.224 1.865 30 40 BDEB C[C@H](/C(=N/O)c1ccc(F)cc1)S(C)(=O)=O 96524492 ZYFPSLDHCONHJQ-NNWJWWOGSA-N 245.275 1.437 30 40 BDEB CC(C)(C)OC(=O)NCC#Cc1ccccn1 238127809 GLTPIAZMDCUDHC-UHFFFAOYSA-N 232.283 1.958 30 40 BDEB C=CCn1c(C(=O)OCC)c(C)oc1=O 238299828 HZLRPFCSAWUTDA-UHFFFAOYSA-N 211.217 1.112 30 40 BDEB C=CCc1cc(CN)cc(OC)c1OC 47843832 WGBZYNXLWOATMS-UHFFFAOYSA-N 207.273 1.891 30 40 BDEB in-vitro C(=N/n1cncn1)\c1c[nH]c2ccccc12 248325 ZLUXXYHIJPELTH-MKMNVTDBSA-N 211.228 1.642 30 40 BDEB C#Cc1cc(C=O)c(OC)cc1NC(=O)C=C 1776011157 YHPUUAYXLYUMAM-UHFFFAOYSA-N 229.235 1.614 30 40 BDEB C(=N/NC1=NCCN1)\c1c[nH]c2ccccc12 1589422 AVIFMZKLLZXFKS-LZYBPNLTSA-N 227.271 1.051 30 40 BDEB COc1cc(/C(N)=N/O)cc(Cl)c1OC 21968225 WLKRZZMZLQWUCX-UHFFFAOYSA-N 230.651 1.452 30 40 BDEB in-vitro C[C@H]1CN(c2ncc(/C=N\O)s2)C[C@@H](C)O1 100153606 ROFRUFGXDYFUTF-GNAWHDSKSA-N 241.316 1.565 30 40 BDEB C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(C)nc1 22989382 SDQOSRGQPMLDGZ-SNVBAGLBSA-N 248.282 1.238 30 40 BDEB C=C(C)CN1CCN(CCOCC)CC1 69627124 ZOKPEDFRRPDVIE-UHFFFAOYSA-N 212.337 1.217 30 40 BDEB N#CCCn1ncc2c(NCC3CC3)ncnc21 97200213 VHEIZYCMYVJZTN-UHFFFAOYSA-N 242.286 1.562 30 40 BDEB N#C[C@@H]1CC(c2ccccc2[N+](=O)[O-])=NO1 217839039 ISBGAIMQIKSEHE-ZETCQYMHSA-N 217.184 1.611 30 40 BDEB C=CCC[C@@H](O)CN1CCC[C@@H]([C@@H](C)O)C1 89933147 JZDDUWCUHABRTD-JHJVBQTASA-N 227.348 1.406 30 40 BDEB C=CCNC(=O)C1(c2ccc([N+](=O)[O-])cc2)CC1 225990449 DDGMWVBNZQEJEK-UHFFFAOYSA-N 246.266 1.929 30 40 BDEB N#CCCOCCSc1ncnc2nc[nH]c12 95097909 CFBSGBZFIVVWMP-UHFFFAOYSA-N 249.299 1.375 30 40 BDEB N#C[C@@H](N)Cc1ccc(Br)cc1 143928164 OMZYHTOYRJDCSO-VIFPVBQESA-N 225.089 1.842 30 40 BDEB COc1ccc(C#CC[C@@H](C)O)cc1F 95632235 LRYQSMPJLISMNS-SECBINFHSA-N 208.232 1.957 30 40 BDEB Cc1ccn2cc(C(=O)N[C@@H](C)CC#N)nc2c1 58157333 AVQINCWAWRLDBX-JTQLQIEISA-N 242.282 1.675 30 40 BDEB CC(C)(C)OC(=O)N1CCO[C@H](CC#N)C1 71611304 WHRDWLLTRDAEFB-SECBINFHSA-N 226.276 1.536 30 40 BDEB in-vitro C/N=C(/NC)NCc1cc(C)c(F)c(C)c1 95964726 VZJIJEJCFGOZPF-UHFFFAOYSA-N 223.295 1.737 30 40 BDEB CC(C)(C)N(CCC#N)C(=O)N1CCNC1=O 5641379 YCBNNULLRTXQRQ-UHFFFAOYSA-N 238.291 1.146 30 40 BDEB Cn1cc(C=O)c(-c2ccc(C#N)cc2)n1 36894414 JEJIMSCXLGDPSL-UHFFFAOYSA-N 211.224 1.771 30 40 BDEB in-vitro C[C@@H](C#N)Sc1nnnn1-c1ccccc1 2638205 AKKHBCMPXSITSX-QMMMGPOBSA-N 231.284 1.666 30 40 BDEB N#Cc1ncn(Cc2cccnc2Cl)n1 60802336 OYLPJFRWDFSFEZ-UHFFFAOYSA-N 219.635 1.246 30 40 BDEB O=C1OCCCN1/N=C\c1ccc([N+](=O)[O-])o1 8580437 NOZLWTTVYNQLNJ-POHAHGRESA-N 239.187 1.364 30 40 BDEB C=CCc1cc(CNC(=N)N)cc(OC)c1OC 76105554 BSFREDOWQRJWKB-UHFFFAOYSA-N 249.314 1.415 30 40 BDEB O=C(O)/C(O)=C/C(=O)c1cccc([N+](=O)[O-])c1 4730093 MABXQQBNSYRFTB-UITAMQMPSA-N 237.167 1.304 30 40 BDEB CC#CC(=O)Nc1nn(C)c2ccccc12 1558780676 IVKQUEWUPUTRSU-UHFFFAOYSA-N 213.240 1.535 30 40 BDEB C=CCn1nnc(-c2ccc(N)cc2)n1 225795035 YHWKBLNXDONXCR-UHFFFAOYSA-N 201.233 1.108 30 40 BDEB N#Cc1cc(N2CCCCC2=O)ccc1C=O 199760339 DBJPFZXNXLGDME-UHFFFAOYSA-N 228.251 1.888 30 40 BDEB COc1ccc(Cn2cnc(C#N)n2)c(Cl)c1 96427045 BMAOJVDAUNJRAB-UHFFFAOYSA-N 248.673 1.860 30 40 BDEB O=C1C(F)=C(Cl)C(=O)C(Cl)=C1F 235992 KOQCAJNJSQGENA-UHFFFAOYSA-N 212.966 1.978 30 40 BDEB C=CCNC(=O)[C@H](C)N1C[C@H](C)C[C@@H](C)C1 52635498 SOOIGJOETXGTAK-UTUOFQBUSA-N 224.348 1.655 30 40 BDEB C=CCNC(=O)[C@@H](C)Sc1nncs1 7816186 NALWUOIWBXHNQL-ZCFIWIBFSA-N 229.330 1.321 30 40 BDEB COc1ccc(C(=O)C(C#N)C#N)cc1 100359396 AXWXLPRMWKUFAW-UHFFFAOYSA-N 200.197 1.541 30 40 BDEB c1ccc(CO[C@@H]2[C@H]3CO[C@H](O3)[C@@H]3O[C@H]23)cc1 1065037 YVZYNXNBLFZJNU-SYLRKERUSA-N 234.251 1.094 30 40 BDEB N#CCN(C(=O)c1ccc([N+](=O)[O-])o1)C1CC1 67686992 DKALRYLNROLGSX-UHFFFAOYSA-N 235.199 1.316 30 40 BDEB C[C@@H](C#N)CNc1ncc(Br)cn1 80757260 MEWVZMGLTMQXFA-LURJTMIESA-N 241.092 1.811 30 40 BDEB Cc1ccc(N2C(=O)N(CC#N)C(=O)[C@@H]2C)cc1 9495124 YQOSILQATZGLIX-JTQLQIEISA-N 243.266 1.676 30 40 BDEB CS(=O)(=O)Nc1ccc(C2(C#N)CC2)cc1 222993237 OJRXQFOTCKOBTF-UHFFFAOYSA-N 236.296 1.613 30 40 BDEB C#CC[C@@H](OC(=O)C1=COCCO1)C(C)(C)C 97103252 GNSHRWZGXDGXLW-LLVKDONJSA-N 238.283 1.856 30 40 BDEB CCCCCCCCNC(=O)[C@H](C)O 2171133 QGZRRRDVKLFCCS-JTQLQIEISA-N 201.310 1.844 30 40 BDEB CN(Cc1ccc(N)nc1)c1ccc(C#N)cn1 97095476 FOMJBQUIMDXCJS-UHFFFAOYSA-N 239.282 1.567 30 40 BDEB CC(=O)O/N=C1\COc2ccc(C)cc2OC1 1554503308 YYCILXPOTVFXAG-JLHYYAGUSA-N 235.239 1.685 30 40 BDEB N#Cc1cc(-c2ccnc(C#N)c2)ccn1 34628092 JUBACFMBYWFAJC-UHFFFAOYSA-N 206.208 1.887 30 40 BDEB N#CCNC(=O)COc1ccccc1Cl 70266624 DVMGLRILLGGOMC-UHFFFAOYSA-N 224.647 1.359 30 40 BDEB C=CCNC(=O)CCNC(=O)c1cccc(C)c1 21876904 HGRRBRJNZSIRKA-UHFFFAOYSA-N 246.310 1.417 30 40 BDEB Cc1nnc(N2C[C@H](C)O[C@@H](C)C2)c(C#N)c1C 24052533 OBYFUAJTJZXLRS-IUCAKERBSA-N 246.314 1.579 30 40 BDEB Cc1ccc(NC(=O)/C(C#N)=N/O)cc1 1410206 TUUSDSUFAQPEOW-UKTHLTGXSA-N 203.201 1.287 30 40 BDEB C#CCNC(=O)Cc1c[nH]c2ccccc12 12928624 WDIQKGQLSJYDML-UHFFFAOYSA-N 212.252 1.460 30 40 BDEB CC(C)(C#N)CCS(=O)(=O)c1ccccn1 78789095 BEYDITHIQRQZNG-UHFFFAOYSA-N 238.312 1.795 30 40 BDEB CN(C)/C(N)=N/[C@H]1C[C@H]1c1ccccc1 95948317 FJCIJBLWRJFEIN-QWRGUYRKSA-N 203.289 1.419 30 40 BDEB COC(=O)c1ccc(C(=O)/C=C/N(C)C)cc1 39020062 LRDCVLADWWVIHL-CMDGGOBGSA-N 233.267 1.731 30 40 BDEB N#CCCC[S@](=O)c1ccc(O)cc1 123416594 UTZJCXUGFUMUAJ-CQSZACIVSA-N 209.270 1.804 30 40 BDEB Cc1ccc(-n2ncc(C#N)c2N)cc1F 85397812 YBLIJFSHGYITMA-UHFFFAOYSA-N 216.219 1.774 30 40 BDEB N#Cc1cccnc1OC[C@H]1CC1(F)F 96515618 IEJFTDYYLBQFAR-MRVPVSSYSA-N 210.183 1.987 30 40 BDEB CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)CC2=NN 252626862 RHFYQGSVOPZKPI-MNOVXSKESA-N 210.277 1.602 30 40 BDEB CC1=N/C(=C\c2cccc(C#N)c2)C(=O)O1 5722778 PXGKFQNSRJOPPS-WDZFZDKYSA-N 212.208 1.874 30 40 BDEB O=[N+]([O-])c1ccc(/C=N/n2cnnc2)cc1 225834 IMKCCYNECUHUSO-LFYBBSHMSA-N 217.188 1.069 30 40 BDEB CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1ccccc1 107646159 KBKIMDGTCDFBHT-GFCCVEGCSA-N 245.282 1.490 30 40 BDEB C=C(CC(CO)CO)c1ccc(F)cc1F 34623871 WOLIKRXEOQATPC-UHFFFAOYSA-N 228.238 1.969 30 40 BDEB O=C(c1ccncc1)N1CCC(=NO)CC1 19519749 LBBSIUAHFAQYED-UHFFFAOYSA-N 219.244 1.148 30 40 BDEB C#CCCNC(=O)Cn1ccc2ccccc21 70640758 YTSNDIRCCLNAET-UHFFFAOYSA-N 226.279 1.781 30 40 BDEB C=C[C@@H](C)NC(=O)N1CCC(c2ccn[nH]2)CC1 96490587 ZKSBSYQZOQUZFT-SNVBAGLBSA-N 248.330 1.873 30 40 BDEB Cc1nnc(N[C@H]2C[C@H]3CC[C@@H]2O3)c(C#N)c1C 96468226 YIXXWHLGXLUMJZ-USWWRNFRSA-N 244.298 1.697 30 40 BDEB Oc1ccc(Cl)cc1/C=N/n1cnnc1 516998 HFWTYWIOZCQUOE-YIXHJXPBSA-N 222.635 1.519 30 40 BDEB COc1cc2c(cc1OC)[C@@H](C#N)NCC2 24863792 YJVTUVHYYYXVDA-SNVBAGLBSA-N 218.256 1.414 30 40 BDEB N#Cc1cccc(C(=O)N2C[C@H]3C[C@H]2CS3)c1 320016300 FNESEDIJEBXAHL-NWDGAFQWSA-N 244.319 1.888 30 40 BDEB N#Cc1nc2c(C#N)c3ccccn3c2nc1C#N 118748 BKNAUTPBOUFCKY-UHFFFAOYSA-N 244.217 1.498 30 40 BDEB CC[C@H]1CN(CCCC#N)CCN1CCOC 69840561 KWCJJGFBTLNBDE-ZDUSSCGKSA-N 239.363 1.333 30 40 BDEB N#Cc1cccc2c(S(=O)(=O)O)cccc12 1714055 IXLPVSOKPVEXBR-UHFFFAOYSA-N 233.248 1.958 30 40 BDEB COC(=O)c1cc(C=C(C)C)[nH]c(=O)c1C#N 8655362 SGVGPALSLFMBLP-UHFFFAOYSA-N 232.239 1.456 30 40 BDEB CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1ccccc1 107646154 KBKIMDGTCDFBHT-LBPRGKRZSA-N 245.282 1.490 30 40 BDEB Nc1ccc[n+](CC(=O)c2ccc(F)cc2)c1 1666162 UEYHQDWBOZKBIR-UHFFFAOYSA-N 231.250 1.578 30 40 BDEB CCCCCCCCS(=O)(=O)CCO 1732769 RJLIKAWSCHFMAD-UHFFFAOYSA-N 222.350 1.754 30 40 BDEB C/C(O)=C1\C(=O)Nc2ccccc2C1=O 117753192 UGOVOCGXGNCRCJ-RMKNXTFCSA-N 203.197 1.653 30 40 BDEB CCC(=O)N1CC(Oc2ccc(C#N)cc2)C1 96503098 GSJFHSRCMAFOBE-UHFFFAOYSA-N 230.267 1.558 30 40 BDEB N#Cc1ccc(/C=C2\SC(=N)NC2=O)cc1 16400275 GYWNZSRCRSOTJB-UITAMQMPSA-N 229.264 1.697 30 40 BDEB N#Cc1ccc(N2CC(n3cccn3)C2)nc1 69489466 UXJHDXBUEHPPTB-UHFFFAOYSA-N 225.255 1.211 30 40 BDEB Cc1nc2ccc(C(=O)NCC#N)cc2nc1C 69590913 LXSILSAKVLBHRM-UHFFFAOYSA-N 240.266 1.500 30 40 BDEB COC(=O)CN(CC#N)C[C@@H]1CCCC[C@H]1C 97108462 AGQYMEBZTFSOQR-NEPJUHHUSA-N 238.331 1.811 30 40 BDEB C/N=C(\O)c1c(O)n2c3c(cccc3c1=O)CC2 1322834 KLCDMPUOMLOKPB-UHFFFAOYSA-N 244.250 1.198 30 40 BDEB biogenic Cc1cn2c(n1)CC[C@@H](NC(=O)C(C)(C)C#N)C2 72279024 GPADVRVDMWMPBZ-SNVBAGLBSA-N 246.314 1.172 30 40 BDEB C#CCn1c(=O)ccc2cc([N+](=O)[O-])ccc21 75313464 FNHZPUFXBQLIGV-UHFFFAOYSA-N 228.207 1.543 30 40 BDEB CC(C)(C)OC(=O)N[C@@H]1CCN(CC#N)C1 78611060 NZYPONCURLETLB-SECBINFHSA-N 225.292 1.109 30 40 BDEB COC(=O)[C@H]1O[C@]12CCCc1ccccc12 84324082 OHHXEDCZXUCWAH-YPMHNXCESA-N 218.252 1.790 30 40 BDEB C/N=C(\N)NCCOc1ccc(C(C)C)cc1 195522840 CMZZJRITSBNPNU-UHFFFAOYSA-N 235.331 1.723 30 40 BDEB CCS(=O)(=O)C/C(=N/O)c1ccccc1C 96524464 JHQXEKLVFNGVRE-QXMHVHEDSA-N 241.312 1.608 30 40 BDEB CC(C)(C=NO)/[N+]([O-])=C/c1ccccc1 252611694 ILQZGEKYGSPTGA-DOHOFKRASA-N 206.245 1.854 30 40 BDEB COC(=O)CCNc1ccc([N+](=O)[O-])cc1C#N 30683467 HPLRHUTYEOWZFI-UHFFFAOYSA-N 249.226 1.441 30 40 BDEB CN(C)/C=C1\CC(N2CCCC2)=CC1=O 100128359 XGCUZKYXIHCTLT-MDZDMXLPSA-N 206.289 1.384 30 40 BDEB C#CCNC(=O)c1cccc([N+](=O)[O-])c1C 24968731 LXQPADCWBCFDMD-UHFFFAOYSA-N 218.212 1.266 30 40 BDEB C#CCSC(=N)N/N=C/c1ccco1 2582224 JJAYSXDNZNNGAE-YRNVUSSQSA-N 207.258 1.504 30 40 BDEB C#CCNC(=O)CN1c2ccccc2C[C@H]1C 7114948 PEYHDTLIAKROQQ-LLVKDONJSA-N 228.295 1.187 30 40 BDEB CCOC(=O)C1(C=O)CCC2(CC1)OCCO2 91351852 MKIVRVCORBPIQI-UHFFFAOYSA-N 242.271 1.052 30 40 BDEB CC(C)(C)OC(=O)N1CCC(O)(CS)CC1 71602672 OAMSMSOTOFNMOE-UHFFFAOYSA-N 247.360 1.678 30 40 BDEB C=CCSc1ncccc1-c1n[nH]c(=O)o1 40448147 XFGSFQMJOLURSQ-UHFFFAOYSA-N 235.268 1.703 30 40 BDEB CC1(C)OB(c2ccsc2C=O)OC1(C)C 196660789 BRXYKYHKDVEBKJ-UHFFFAOYSA-N 238.117 1.860 30 40 BDEB CC#CCN1C(=O)C(=O)N(C2CCCCC2)C1=O 98013156 MGUUDYWMAFEURD-UHFFFAOYSA-N 248.282 1.133 30 40 BDEB C=CCCC(=O)N1CCC[C@H]1C[C@@H](C)O 95434729 IAKJEZNZMDOGFU-MNOVXSKESA-N 211.305 1.715 30 40 BDEB C#Cc1ccc(CN2CCN(C)CC2)cc1 167081156 XIMCFAYSUUEMGV-UHFFFAOYSA-N 214.312 1.415 30 40 BDEB N#Cc1cccc(OCC(=O)N2CCCC2)c1 19441416 HPVDSDIGNSKYBT-UHFFFAOYSA-N 230.267 1.559 30 40 BDEB CN1CCC[C@H](COc2cnccc2C#N)C1 585652948 ZPLWJZMZQBBSSQ-NSHDSACASA-N 231.299 1.674 30 40 BDEB CN(C)C(=O)[C@H]1O[C@@]1(C)c1ccccc1 1564158 OWJOPPYQVWMODX-PWSUYJOCSA-N 205.257 1.389 30 40 BDEB C=CCOC(=O)[C@H](C)CC(C)(C)[N+](=O)[O-] 2044763 FZPILZBHSRCVRR-MRVPVSSYSA-N 215.249 1.797 30 40 BDEB CC1=C[C@@H]2CC[C@@H]1C1=C2C(=O)C=CC1=O 101047733 UIWICLFQGRBXIP-IUCAKERBSA-N 200.237 1.977 30 40 BDEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1NC[C@H]1CCCO1 100964832 SWFAXNZONMKAJP-OPVTUVLVSA-N 224.304 1.384 30 40 BDEB O=C1CSC(=S)N1/N=C/c1cccs1 3229323 INXWYNDBNXQRKT-RUDMXATFSA-N 242.350 1.942 30 40 BDEB CC(C)(C)N/N=C/c1ccc(O)c(O)c1O 3338620 CYRGVEROMQXFIF-WUXMJOGZSA-N 224.260 1.525 30 40 BDEB O=S1(=O)CC[C@H](/N=C/c2ccccc2)C1 4750944 BPDABAOMLXHFRX-SERMCNLOSA-N 223.297 1.293 30 40 BDEB C#C[C@@H](C)OC(=O)c1cccc(C(=O)NC)c1 96442463 QGXFOZBMVMKBEL-SECBINFHSA-N 231.251 1.225 30 40 BDEB C#CCNC(=O)c1ccc(OC(C)C)cc1 32504184 XNLUDAZQVKPZGK-UHFFFAOYSA-N 217.268 1.837 30 40 BDEB N#Cc1c2c([nH]c(=O)c1C(N)=O)CCCCCC2 78549850 NZOQFKFHKVWSTM-UHFFFAOYSA-N 245.282 1.004 30 40 BDEB CCNC(=NC[C@@H](C)SC)NCC 130530580 VFZGSIDGOOAGJN-MRVPVSSYSA-N 203.355 1.313 30 40 BDEB C1CCN2CCC[C@@H](COC[C@@H]3CO3)[C@@H]2C1 95095881 VGHVJYWAZOHUPH-XQQFMLRXSA-N 225.332 1.666 30 40 BDEB C=C(C)CNC(=S)NCc1c(C)noc1C 63178018 OZCXSJSPILGTRI-UHFFFAOYSA-N 239.344 1.832 30 40 BDEB CC(C)(C)OC(=O)N1CCC12CC(C=O)C2 261507964 OHASNYVIONUZJJ-UHFFFAOYSA-N 225.288 1.975 30 40 BDEB COc1ccc(OC)c(C(=O)/C=C/C(=O)O)c1 5720310 KNDFIEKDZCTWHM-GQCTYLIASA-N 236.223 1.527 30 40 BDEB C#CCN(CC#CC)Cc1noc(CC)n1 96441524 SHMSKITWHZQMGY-UHFFFAOYSA-N 217.272 1.091 30 40 BDEB C=C1CC[C@H]([C@H]2NC(=O)NC2=O)C1(C)C 107108460 NQXWFUCLDXZLDS-HTQZYQBOSA-N 208.261 1.187 30 40 BDEB N#CCN1CCO[C@@H](c2ccccc2F)C1 66846522 CCPAVRGNCSDBSA-GFCCVEGCSA-N 220.247 1.723 30 40 BDEB C=CCNC(=O)c1cnc(SC)nc1 408532603 OHKJSGWTVXNBSJ-UHFFFAOYSA-N 209.274 1.114 30 40 BDEB O=C[C@H]1C[C@H]1S(=O)(=O)c1ccccc1 217983887 KUTNLWOFAGJDLI-PSASIEDQSA-N 210.254 1.048 30 40 BDEB C[C@@H](C[C@@H]1CO1)NC(=O)OC(C)(C)C 1535643803 OCWWJVGITPNGQB-JGVFFNPUSA-N 201.266 1.689 30 40 BDEB O=CCc1cc(Br)ccn1 144010169 IHSWCJXRHDPEDJ-UHFFFAOYSA-N 200.035 1.586 30 40 BDEB C#CCNC(=O)[C@@H](C)Nc1ccc(CC)cc1 20365547 UKLUPTXLUOGAAH-LLVKDONJSA-N 230.311 1.799 30 40 BDEB CCOC(=O)/C(=C/Nc1ccc(O)cc1)C(C)=O 100937381 YTPUSEDJTOBAFB-XYOKQWHBSA-N 249.266 1.840 30 40 BDEB CCNC(=O)Cn1c(C)c(C#N)c2ccccc21 555445 PBGOJIJUPPOEMC-UHFFFAOYSA-N 241.294 1.958 30 40 BDEB CCN(CC)CC#C[C@@H](C)OC[C@H](C)O 3040287 AKZXGHFAFMEPSO-NWDGAFQWSA-N 213.321 1.118 30 40 BDEB C#CCN1CCC(N2CCCCC2)CC1 41654554 DLCBVAMDAICYND-UHFFFAOYSA-N 206.333 1.570 30 40 BDEB Cc1cc(NC(=O)c2ccc(C#N)cc2)[nH]n1 47555151 RQOFPXPMQLMUIR-UHFFFAOYSA-N 226.239 1.842 30 40 BDEB O=[N+]([O-])c1ccccc1/C=N/N1CCOCC1 3159448 WOHFMHNNHDNTKL-FMIVXFBMSA-N 235.243 1.261 30 40 BDEB C=C(C)CN1CCC[C@@H]1Cn1cccn1 71878600 HEQCYWVRGHMGHL-GFCCVEGCSA-N 205.305 1.924 30 40 BDEB CCCn1cc(C#CC(=O)OC)c(C)n1 72339664 UIUPJKBPYFSBCG-UHFFFAOYSA-N 206.245 1.126 30 40 BDEB C=C1CCN(C(=O)COC(F)F)CC1 334449179 JPCPFGWCSFZXAP-UHFFFAOYSA-N 205.204 1.404 30 40 BDEB C=CCO[C@@H]1C[C@H]2C[C@H]1CN2c1ncccn1 253371655 BXVMBFSOYWLFKE-QJPTWQEYSA-N 231.299 1.646 30 40 BDEB CC(C)C(=O)[C@@H](C#N)C(=O)NC1CCCC1 48555208 HWUVAGLYCXHDGJ-SNVBAGLBSA-N 222.288 1.410 30 40 BDEB CO/N=C(/CCC(=O)O)c1cccs1 5669482 HQDSHTLDFCGASD-YFHOEESVSA-N 213.258 1.963 30 40 BDEB COC1CCN(C(=O)c2ccc(C#N)cc2)CC1 32859720 KOWVJWAFURNDNZ-UHFFFAOYSA-N 244.294 1.809 30 40 BDEB N#Cc1ccc(N2C[C@@H]3CCCC[C@H]3C2)nn1 301972944 UPFKXKIHQMFDOB-QWRGUYRKSA-N 228.299 1.975 30 40 BDEB CCOc1ccc(/C(C)=N\NC(N)=S)cc1 13739452 TVBHBVRPBXKWCJ-JYRVWZFOSA-N 237.328 1.643 30 40 BDEB Cc1nnc(NC(=O)C2(C#N)CCCC2)s1 29847390 FLPXBIBRVLQFIV-UHFFFAOYSA-N 236.300 1.869 30 40 BDEB N#CC(C#N)=NNc1ccc2cn[nH]c2c1 3954586 KBHJCKDSZFMKDB-UHFFFAOYSA-N 210.200 1.378 30 40 BDEB aggregator,in-vitro CC(=O)C1=C(O)C(=O)N[C@@H]1c1cccc(F)c1 4453219 HTCAAOAFORSKNI-SNVBAGLBSA-N 235.214 1.398 30 40 BDEB N#Cc1cc([N+](=O)[O-])ccc1NCc1cc[nH]n1 32927038 KVFIYSGWQICFKS-UHFFFAOYSA-N 243.226 1.802 30 40 BDEB CC(=O)/C(=N\Nc1ccccc1)C(=O)O 8579792 FTZBRSHEIFZUGG-FMIVXFBMSA-N 206.201 1.128 30 40 BDEB CC(C)(CO)/N=C\c1cccc([N+](=O)[O-])c1O 104094012 VVLJHBXYWPJECU-SDQBBNPISA-N 238.243 1.490 30 40 BDEB CCOC(=O)C(=O)Nc1ccccc1C#N 1558516 LYNISAGITOKJKO-UHFFFAOYSA-N 218.212 1.060 30 40 BDEB N#Cc1ccc(NC(=O)COC(=O)C2CC2)cc1 3235107 VDDDASWRDFVWHZ-UHFFFAOYSA-N 244.250 1.450 30 40 BDEB CCc1nnc2n1CCN(CCCCC#N)C2 72253015 MDBCHRQYPLTQFF-UHFFFAOYSA-N 233.319 1.350 30 40 BDEB C(=N/n1cnnc1)\c1ccc2ncccc2c1 15953985 NBKXJRIVMIJXEQ-FRKPEAEDSA-N 223.239 1.709 30 40 BDEB O=C(Cc1coc2ccc(F)cc12)NO 217596088 NRGNUCBYDIGICB-UHFFFAOYSA-N 209.176 1.620 30 40 BDEB N#Cc1cc(Br)c2nccn2c1 43827554 DWOXNHVFPVGULV-UHFFFAOYSA-N 222.045 1.968 30 40 BDEB Cc1ccc(C#CC(=O)O)cc1[N+](=O)[O-] 85396938 JQZDMOUMSWOKCT-UHFFFAOYSA-N 205.169 1.339 30 40 BDEB C=C1CCCN(C(=O)c2cccn(C)c2=O)C1 618254246 ULWODDXIIFZBMB-UHFFFAOYSA-N 232.283 1.178 30 40 BDEB C#Cc1ccc([C@@H]2C[C@@]2(N)C(=O)OC)cc1 242581750 OEJHOECLGURUEW-AAEUAGOBSA-N 215.252 1.026 30 40 BDEB COC(=O)C(=NO)c1c[nH]c2ccccc12 252606598 GTPFAXDSMSVVGQ-UHFFFAOYSA-N 218.212 1.519 30 40 BDEB CCc1ccc(OCCNC(=O)CC#N)cc1 59484706 HCAKDXLJONROQS-UHFFFAOYSA-N 232.283 1.658 30 40 BDEB CC(C)(C)OC(=O)N[C@H]1C[C@@](F)(C#N)C1 1690143407 IHRSSLOFKJRIJU-GVJMRKKJSA-N 214.240 1.905 30 40 BDEB C[C@H]1S/C(=N\N=C/c2cccs2)NC1=O 11536051 JLEITFULSIRKPA-XJTUIXCYSA-N 239.325 1.690 30 40 BDEB CC1(C)Cc2cccc(OC/C(N)=N/O)c2O1 19431061 IJXLRYARTYFBNW-UHFFFAOYSA-N 236.271 1.525 30 40 BDEB O=C1c2ccc3c4c(ccc(c24)C(=O)N1O)CC3 3160306 RCPDOIIWOLTHCC-UHFFFAOYSA-N 239.230 1.924 30 40 BDEB COc1ccc(/C=C(C)/C=N/NC(N)=S)cc1 12362130 YSAHIQQONSTWJC-AITIXOJYSA-N 249.339 1.918 30 40 BDEB CCOC(=O)CN1C[C@H](C)/C(=N/O)C[C@H]1C 105424901 RBDFMWNZVNGHMH-SVVCOPCHSA-N 228.292 1.110 30 40 BDEB CN(C)/C=N/C(=O)/C=C/c1ccccc1 11536642 VAVFKJNLIHGGJF-PEGOPYGQSA-N 202.257 1.816 30 40 BDEB CN(C)/N=C/C=C1/CC/C(=C\C=N\N(C)C)C1=O 96297859 KZXUGNSKVOCONO-UGNGXYJZSA-N 248.330 1.297 30 40 BDEB C=CCCN1C(=O)N[C@@H](CCSC)C1=O 77238375 HEKXXWDYUWUOPL-QMMMGPOBSA-N 228.317 1.236 30 40 BDEB C/C(=N\O)c1ccn(CC(F)(F)F)n1 408717851 XUGHQCPNHUWPRB-LFYBBSHMSA-N 207.155 1.644 30 40 BDEB CC1CCN(c2nc(N)cc(N)c2C#N)CC1 44018788 QQXRNTDAAVMGHT-UHFFFAOYSA-N 231.303 1.354 30 40 BDEB C[C@H](O)CN(C)Cc1ccc(C#N)s1 130787805 JRTWQZSRWAQRQH-QMMMGPOBSA-N 210.302 1.432 30 40 BDEB CC(=O)OC(C)(C)C(=O)C#Cc1ccccc1 196920383 UOZAHEPTVPCFAV-UHFFFAOYSA-N 230.263 1.949 30 40 BDEB CCOC(=O)CSc1nc(C)ccc1C#N 13228373 XWBDOCMQEGCPET-UHFFFAOYSA-N 236.296 1.917 30 40 BDEB N#Cc1ccc(CSC2=NCCN2)cc1 136822 PEXAYOLDAPYHQH-UHFFFAOYSA-N 217.297 1.751 30 40 BDEB CSc1c(C#N)c(N)[nH]c(=S)c1C#N 80912 MTXHTSWJCCMDRH-UHFFFAOYSA-N 222.298 1.792 30 40 BDEB N#CC1(C#N)C2CCC(CC2)C1(C#N)C#N 1679347 SNZKQVLAZGRWOV-UHFFFAOYSA-N 210.240 1.874 30 40 BDEB N#Cc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 2731822 YIALWNWWJOVCJG-UWVGGRQHSA-N 234.280 1.346 30 40 BDEB CSc1nc(C#N)c(/N=C\N(C)C)s1 104212858 KMDBNIJAWRRPSH-YHYXMXQVSA-N 226.330 1.958 30 40 BDEB CCc1cccc2cc(/C(N)=N/O)c(=O)[nH]c12 22119519 MNBLHJCWTGTGGH-UHFFFAOYSA-N 231.255 1.185 30 40 BDEB Cc1nnc(NC(=O)c2ccc(C#N)cc2)s1 3557778 ROVOFTXTTOCBCE-UHFFFAOYSA-N 244.279 1.971 30 40 BDEB O=c1nc(N/N=C/c2cccc(Cl)c2)cn[nH]1 3946747 SAXXVHWNSVOVHP-LFYBBSHMSA-N 249.661 1.264 30 40 BDEB CCCN(CCC)CCCNC(=O)/C=N/O 13896768 CRBCXFCIMKPIKH-JLHYYAGUSA-N 229.324 1.075 30 40 BDEB COC(=O)c1ccc(OC[C@@H]2CO2)c(OC)c1 8075014 SRRRXFGBRKQYOV-VIFPVBQESA-N 238.239 1.259 30 40 BDEB Cc1cc(Cn2nc(C)c(C)c(C#N)c2=O)on1 8251599 RCKVIBSHSDEWMX-UHFFFAOYSA-N 244.254 1.077 30 40 BDEB CCOc1ccc([C@@H]2CNC[C@@H]2C#N)cc1 409422272 DMLKHJRPBMCSBK-AAEUAGOBSA-N 216.284 1.912 30 40 BDEB COC(=O)C#Cc1cccc(Br)c1 39170944 QAVFWERMIWOLBM-UHFFFAOYSA-N 239.068 1.974 30 40 BDEB Cc1cccc2cc(C#N)c(NCCO)nc12 35291231 LCCLTAWVYPZKTP-UHFFFAOYSA-N 227.267 1.819 30 40 BDEB C[C@]12CN(NC=O)[C@]3(C#N)C[C@H]1CC[C@]23C 527591 SIAMOYDZPWGQIM-KXNHARMFSA-N 219.288 1.052 30 40 BDEB C#CCOC[C@H]1CO[C@](C)(c2ccccc2)O1 2144189 ODLOKNAJMFKLBB-KBPBESRZSA-N 232.279 1.925 30 40 BDEB COc1ccc(CCC(=O)N(C)CCC#N)cc1 19833708 SWZZWYVFSMTRES-UHFFFAOYSA-N 246.310 2.000 30 40 BDEB C=CCNC(=O)c1cccnc1OCC 32843875 CGOCRZZBZBBSCN-UHFFFAOYSA-N 206.245 1.396 30 40 BDEB C=CCOC(=O)CCCC(=O)OCC=C 2563349 ASDNCENZKQFYSF-UHFFFAOYSA-N 212.245 1.615 30 40 BDEB COc1nc(O[C@@H](C)C#N)nc(C)c1Cl 499759 CWLNLZLFEYXVDY-YFKPBYRVSA-N 227.651 1.738 30 40 BDEB CCOC(=O)/C(=N/O)c1cccc([N+](=O)[O-])c1 105021527 VGVIVMFQQNPCDI-PKNBQFBNSA-N 238.199 1.336 30 40 BDEB Cc1cnn(CCNCc2ccccc2C#N)c1 69902641 VUAACRMJIFFLHE-UHFFFAOYSA-N 240.310 1.853 30 40 BDEB CC(C)CN(CCC#N)CCN1CCOCC1 49800826 CNRVRCZLFZXIFL-UHFFFAOYSA-N 239.363 1.190 30 40 BDEB C[C@H](Nc1cnc(C#N)cn1)c1ccncc1 83647094 XIHXBLLMYFFDKC-VIFPVBQESA-N 225.255 1.916 30 40 BDEB Cc1cccc([C@@H](C#N)N2CCOCC2)c1 19934130 COLKXUYGKCHQNK-CYBMUJFWSA-N 216.284 1.892 30 40 BDEB Cc1c(CNC[C@@H]2CCCO2)cc(C#N)n1C 72712855 LUWQWQLUDVZDIV-ZDUSSCGKSA-N 233.315 1.474 30 40 BDEB CN1CCC(C#N)(NC(=O)C[C@H]2C=CCC2)CC1 95356892 OPPBCMTUCNRPLZ-LBPRGKRZSA-N 247.342 1.447 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccccc1 218019260 WYBLNYYNYXWRKE-OUAUKWLOSA-N 224.281 1.012 30 40 BDEB CO[C@H](C)C/N=C(\N)N1CCC[C@@H](C)C1 189388570 HBKKZXTZGJWMFQ-NXEZZACHSA-N 213.325 1.068 30 40 BDEB COCCn1nc(C(F)(F)F)c(C#N)c1N 225837766 WXHMBCOBHPQICO-UHFFFAOYSA-N 234.181 1.002 30 40 BDEB O/C(=N\c1ncn[nH]1)[C@@H]1CSCCS1 75106299 PDGXQWNOLACSEV-YFKPBYRVSA-N 230.318 1.241 30 40 BDEB COc1nc(Br)ccc1C#N 95830458 ROGDTAWLZWYISW-UHFFFAOYSA-N 213.034 1.724 30 40 BDEB O=[N+]([O-])c1cccc(/C(Cl)=N\O)c1 4716329 LSAGTJSJWCRWAZ-VQHVLOKHSA-N 200.581 1.969 30 40 BDEB in-vitro N#Cc1ncn(CC(=O)C2CCCCC2)n1 21915209 JWHYYNXULAGRBR-UHFFFAOYSA-N 218.260 1.299 30 40 BDEB CC(=O)N[C@H](Cc1ccccc1)/C(C)=N/O 17148772 RRIBAUUKVRHEEJ-ZMTLZGASSA-N 220.272 1.584 30 40 BDEB N#Cc1ccc(CN2C(=O)CSC2=O)cc1 408602696 DJTASNYQUPNWOH-UHFFFAOYSA-N 232.264 1.754 30 40 BDEB Cc1ccn2c(=O)nc(SCC#N)nc2c1 4503933 CRDCBGGHJMVJLG-UHFFFAOYSA-N 232.268 1.014 30 40 BDEB O=C(C/C(=N/O)c1ccccc1O)C(F)F 100799907 HKBQJNJGDFTBPH-QPEQYQDCSA-N 229.182 1.795 30 40 BDEB CCOC(=O)[C@H](C#N)C(=O)c1ccc(F)cc1 104510417 DHHMSKCLHVABCE-SNVBAGLBSA-N 235.214 1.711 30 40 BDEB NC1=C(O)C(=O)[C@@H](c2cccc(Cl)c2)O1 103606093 RQBMEMGQGVHQSQ-SECBINFHSA-N 225.631 1.666 30 40 BDEB N#CCN1CCC[C@@H](NCC(F)(F)F)C1 108042866 RDPJEHXDZYZVNQ-MRVPVSSYSA-N 221.226 1.126 30 40 BDEB CC(C)(/C=N/O)/[N+]([O-])=C/C(=O)c1ccccc1 2226469 BPWOOKHEGICSNZ-IXGQGZMGSA-N 234.255 1.689 30 40 BDEB Cc1ccccc1-c1nnc(SCC#N)n1N 6367729 FPAWHDCOAKXSNG-UHFFFAOYSA-N 245.311 1.583 30 40 BDEB C#C[C@@H](C)OC(=O)[C@H]1COc2ccccc21 96442419 CKQNLEKONHKVGH-KOLCDFICSA-N 216.236 1.728 30 40 BDEB C[C@@]1(CO)O[C@H]1CCC#C[Si](C)(C)C 195506544 HBCXMCCENZMPCU-QWRGUYRKSA-N 212.365 1.797 30 40 BDEB CC(=O)N1CCN(c2cccc(C#N)c2)CC1 84858460 IOVQGFMCXOSLRW-UHFFFAOYSA-N 229.283 1.227 30 40 BDEB Cc1nnc(N2CCCSCC2)c(C#N)c1C 42338419 XSPYMSPDTIMWIO-UHFFFAOYSA-N 248.355 1.908 30 40 BDEB C#CCOc1ccc(C(C)=O)cc1OC 19485994 UXXGJLWGTSXHPU-UHFFFAOYSA-N 204.225 1.910 30 40 BDEB Cc1nnc(CN(CCC#N)CC2CC2)o1 81514850 MVPGZPXMFDZIOU-UHFFFAOYSA-N 220.276 1.504 30 40 BDEB COc1ccccc1N/C(N)=N/C1CC1 52069195 QIQRADPUPVVDLG-UHFFFAOYSA-N 205.261 1.584 30 40 BDEB N#Cc1ncc(Br)c(C=O)c1F 1537958151 ZPWIKCOMHLFPDB-UHFFFAOYSA-N 229.008 1.667 30 40 BDEB N#CCNC(=O)CCc1nc2ccccc2s1 69530339 IXPUQKQLPQJWPL-UHFFFAOYSA-N 245.307 1.869 30 40 BDEB N=C(N)N/N=C(/c1ccc(F)cc1)C1CC1 4804253 LNAQGHRFQOUMMN-XNTDXEJSSA-N 220.251 1.423 30 40 BDEB Cc1c(C(=O)/C=C(/O)C(F)F)cnn1C 100496994 WZFVFQSTBNSLMH-FPYGCLRLSA-N 216.187 1.618 30 40 BDEB CC[N+](CC)(CC=C(C)C)CC(=O)OC 1787772 OEMRAPGLQHXNNE-UHFFFAOYSA-N 214.329 1.982 30 40 BDEB COC(=O)c1cc(C)n(-c2ccccc2C#N)n1 63110864 RPOXIVIAXSBXGK-UHFFFAOYSA-N 241.250 1.839 30 40 BDEB CCc1nc(N=C(N)N)nc2cc(C)ccc12 19340632 ZLYKXRQYXIZACU-UHFFFAOYSA-N 229.287 1.406 30 40 BDEB biogenic C=CCNC(=O)c1cnn(-c2ccccc2)c1 8074917 IWACVGBBVNJUFT-UHFFFAOYSA-N 227.267 1.788 30 40 BDEB CCCN/C(N)=N/CC[C@@H](C)SC 72272561 XDOJPWRJPNQDCV-MRVPVSSYSA-N 203.355 1.442 30 40 BDEB CCCCN/C(N)=N\CC[C@@H]1CCCO1 225545960 CGXMUBQLNQIIGI-JTQLQIEISA-N 213.325 1.260 30 40 BDEB C=CCOc1nn(C)c2ccc(N)cc12 225770379 UOFZNBIGOYUACD-UHFFFAOYSA-N 203.245 1.720 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccccc1 252516870 XMJHQJYINOXKAY-GMTAPVOTSA-N 221.281 1.337 30 40 BDEB N#CC1(NC(=O)c2cccc([N+](=O)[O-])c2)CCC1 60193536 STLTWTAEVFZURV-UHFFFAOYSA-N 245.238 1.771 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](C=O)[C@H]2C[C@H]21 257982827 JXGPEKRYVARRTQ-OPRDCNLKSA-N 225.288 1.831 30 40 BDEB C#CCNC(=O)CN(Cc1cccs1)C1CC1 27108430 CSXGQCPYCCZJCT-UHFFFAOYSA-N 248.351 1.462 30 40 BDEB COc1ccc(/C=N/c2nc(N)n[nH]2)cc1 311923 WXBSBOHCVFBJSS-WUXMJOGZSA-N 217.232 1.146 30 40 BDEB N#CCC(=O)c1ncc(Br)cn1 1857793953 BXBQSGNOYAGHKB-UHFFFAOYSA-N 226.033 1.335 30 40 BDEB Cc1cc(NC(=O)[C@@H]2CCCO2)n(CCC#N)n1 84104619 UTYKTIKGNWNNKJ-JTQLQIEISA-N 248.286 1.223 30 40 BDEB N#Cc1cn(-c2ccccc2Cl)c(=O)[nH]c1=O 161376 UVSIKTWSCJKJJQ-UHFFFAOYSA-N 247.641 1.051 30 40 BDEB NC(=S)N/N=C/c1cccn1-c1ccccc1 563957 IHFVTEBSGSHSEJ-NTEUORMPSA-N 244.323 1.644 30 40 BDEB C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1cccs1 7891540 HPQNLHILPBWMGB-RIYZIHGNSA-N 248.311 1.976 30 40 BDEB CN(C)CCNC=C1C(=O)c2ccccc2C1=O 101463395 LNSACEWWHQHMDF-UHFFFAOYSA-N 244.294 1.101 30 40 BDEB C[C@@H](C#N)NC(=O)c1ccc(N2CCCC2)nc1 69529534 MGKIFHVIETWXLV-JTQLQIEISA-N 244.298 1.324 30 40 BDEB N#C[C@H](NS(=O)(=O)CCC1CC1)C1CC1 97140317 ZOEMJBBAYFLOGI-JTQLQIEISA-N 228.317 1.008 30 40 BDEB C#CCNC(=O)c1ccccc1NCC#C 85273262 IDMSLFRMNWZLPN-UHFFFAOYSA-N 212.252 1.095 30 40 BDEB Cn1nc(N)c2c(C#N)c3c(nc21)CCCC3 36559247 ITACACVBYZDTJA-UHFFFAOYSA-N 227.271 1.301 30 40 BDEB N#Cc1cnc(N2CC[C@@H](O)C2)c(Cl)c1 265099488 DHBPHHYEMBSAJT-MRVPVSSYSA-N 223.663 1.178 30 40 BDEB N#Cc1ccc(O)c(NC(=O)C[C@H]2CCCO2)c1 96450056 DATXSEBLQJRFQL-SNVBAGLBSA-N 246.266 1.771 30 40 BDEB N#Cc1cccc(N2C[C@]3(CCNC3)CC2=O)c1 96238872 JHHPPYQMEFEWMS-CQSZACIVSA-N 241.294 1.275 30 40 BDEB O=C(O)c1cccc(-n2cccc2C=NO)c1 245246799 OFYDQOMTSGVDQY-UHFFFAOYSA-N 230.223 1.984 30 40 BDEB COc1cccc([C@H]2CNC[C@@H]2C#N)c1 259828731 JSEJIBRRSDDEGN-CMPLNLGQSA-N 202.257 1.522 30 40 BDEB COc1ccc(/C=C/C(=O)OCC#N)cc1OC 6407116 RYAOISGAZTVKOW-GQCTYLIASA-N 247.250 1.784 30 40 BDEB COc1ccc2c(c1)CC/C2=N/OC(C)=O 30835713 KAVIXCYMASGVHM-SEYXRHQNSA-N 219.240 1.909 30 40 BDEB C=CCN/C(S)=N/N=C(\C)c1ccccn1 8579739 FDKSOUXJZSXTHD-NTEUORMPSA-N 234.328 1.867 30 40 BDEB N#CCCn1ncc2c([nH]c3ccccc32)c1=O 57541826 PFTCEAIONRWMSS-UHFFFAOYSA-N 238.250 1.791 30 40 BDEB C=C(C)CN1CCN(C[C@H]2CCCO2)CC1 57568790 HHHMMOOTGFSLMB-CYBMUJFWSA-N 224.348 1.359 30 40 BDEB COC(=O)c1[nH]c2ccccc2c1/C=N/O 100005553 JHOPJHRKUMGBEK-WUXMJOGZSA-N 218.212 1.763 30 40 BDEB CCN(CC)CCC/N=C1\NC[C@H](C)S1 19229907 QECAZVTWXORPSZ-JTQLQIEISA-N 229.393 1.799 30 40 BDEB in-vitro CCc1noc(CC)c1CC(=O)N(C)CC#N 87223995 CJWSRZLHHWDCFX-UHFFFAOYSA-N 235.287 1.324 30 40 BDEB F[C@@H](C(F)(F)F)C(F)(F)COC[C@H]1CO1 38171683 OHNPHEFKAOEHSF-CRCLSJGQSA-N 238.127 1.938 30 40 BDEB CCOC(=O)c1ccc(C)c(/N=C/NN)c1 71619183 UHJJTDBATKJHHA-UHFFFAOYSA-N 221.260 1.295 30 40 BDEB C[C@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2C)C1 225866999 NPDNCGLHXHVILF-UWVGGRQHSA-N 232.331 1.961 30 40 BDEB O=C(c1cccc2[nH]ccc12)N1CC[C@H]2O[C@H]2C1 95097664 MRKRJMGGKFORPG-OLZOCXBDSA-N 242.278 1.781 30 40 BDEB C/N=C(/N)N[C@H](C)c1cc(C)sc1C 52035750 DWMJMQPICGHRSP-SSDOTTSWSA-N 211.334 1.960 30 40 BDEB C=CCNC(=O)CN(C)C1CCCCC1 48613649 BZUPCDGBOQNQNO-UHFFFAOYSA-N 210.321 1.553 30 40 BDEB C=CCNc1ccc(C(=O)OC)cc1N 225408627 FTCKVOKZBQMPIH-UHFFFAOYSA-N 206.245 1.653 30 40 BDEB COc1ccnc(C2(C#N)CC(=O)C2)c1 1535772178 LOXLTVYATSNHIS-UHFFFAOYSA-N 202.213 1.214 30 40 BDEB N#CC(C#N)/N=N/c1ccc(C(=O)O)cc1 4537292 WNVACCWQWPVLTG-BUHFOSPRSA-N 214.184 1.884 30 40 BDEB CC(C)(C)N1CC(Oc2ncccc2C#N)C1 585654962 OQAGYBLFCUSWFL-UHFFFAOYSA-N 231.299 1.815 30 40 BDEB Cc1c(Cl)cccc1N/N=C(/C#N)C(N)=O 46379 OAKJCVXAFNXWSE-DHDCSXOGSA-N 236.662 1.425 30 40 BDEB COS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C 32134901 PIZJIRRXGXBJAU-LDYMZIIASA-N 246.328 1.358 30 40 BDEB in-vitro COc1ccc(OC[C@@H]2CO[S@@](=O)O2)cc1 4954158 CTNDPNLUGHKGMO-HWPZZCPQSA-N 244.268 1.068 30 40 BDEB CCN(CC)/C(N)=N/C[C@H]1CC=CCC1 97001317 LGELXMXRMVGZLW-NSHDSACASA-N 209.337 1.999 30 40 BDEB C#Cc1cccc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1 47249586 JRKCPVBWMORGOF-QWRGUYRKSA-N 230.223 1.272 30 40 BDEB C#CCNC(=O)c1cc(Cl)c(Cl)n1C 47428275 IDFRERXYECRAPD-UHFFFAOYSA-N 231.082 1.695 30 40 BDEB CO[C@@H]1CCC(C(=O)C(F)(F)F)=CO1 4084693 MAXSNPXEYYRPOE-LURJTMIESA-N 210.151 1.785 30 40 BDEB C=C1CC(=O)N(c2ccc(C)cc2)C1=O 5541405 CFKWVBVWGCLNHU-UHFFFAOYSA-N 201.225 1.815 30 40 BDEB Cc1cc(CSc2ncc(C#N)c(N)n2)no1 7371870 XRQCDLAXIRGYCI-UHFFFAOYSA-N 247.283 1.519 30 40 BDEB N#Cc1ccc(NC(=O)NC2CCNCC2)cc1 37116580 WHRWDSXWDSGVHY-UHFFFAOYSA-N 244.298 1.432 30 40 BDEB CSc1nc(N)c(C#N)c(C(C)C)n1 225892165 YCLCIYRQHMTTHM-UHFFFAOYSA-N 208.290 1.776 30 40 BDEB O=C(NC[C@H]1CO1)c1cccc(C(F)(F)F)c1 95097002 QMDTURGSYUIHFO-VIFPVBQESA-N 245.200 1.834 30 40 BDEB N#Cc1ccc(O)c(NC(=O)C[C@@H]2CCCO2)c1 96450055 DATXSEBLQJRFQL-JTQLQIEISA-N 246.266 1.771 30 40 BDEB C=CC[C@H](CC)NC(=O)NC[C@H](C)C#N 252478530 AOYVAUOXTDAHFL-ZJUUUORDSA-N 209.293 1.800 30 40 BDEB C#CCOC[C@H]1CO[C@@](C)(c2ccccc2)O1 2144186 ODLOKNAJMFKLBB-UONOGXRCSA-N 232.279 1.925 30 40 BDEB CSc1nc(C#N)c(/N=C/N(C)C)s1 12410330 KMDBNIJAWRRPSH-BJMVGYQFSA-N 226.330 1.958 30 40 BDEB N#C[C@H]1C2(CCCCC2)[C@@]1(C#N)C(=N)N 15083133 LFZGCAWKCKJDNI-GZMMTYOYSA-N 202.261 1.536 30 40 BDEB C/C=C\C=C1\OC(C)=C(C(=O)OCC)C1=O 17105733 UNYZOHAVVZXXMT-UNQQQNFISA-N 222.240 1.883 30 40 BDEB CC(=O)N1CCN(Cc2ccccc2C#N)CC1 19486899 JNGLIVIJBLPVHC-UHFFFAOYSA-N 243.310 1.222 30 40 BDEB CCN/C(=N\C#N)SCC(=O)N(CC)CC 6394098 FICYUYKSDCTSJV-UHFFFAOYSA-N 242.348 1.035 30 40 BDEB C#CCNC(=O)[C@@H](C)Nc1cc(F)cc(F)c1 20367619 SQHYOPPXCYJOOZ-MRVPVSSYSA-N 238.237 1.515 30 40 BDEB Cc1ccccc1C(=O)N(CC#N)CC#N 304751 MOMIDFFOFUBHDB-UHFFFAOYSA-N 213.240 1.484 30 40 BDEB COc1ccc2c(c1)CCCN(CC#N)C2 69569030 YTNLEXYGOFFWTQ-UHFFFAOYSA-N 216.284 1.967 30 40 BDEB C#CCN1CCC[C@H]1CNC(=O)OC(C)(C)C 76008450 LQNRSBPPKXKPSC-NSHDSACASA-N 238.331 1.609 30 40 BDEB CCCCN/C(N)=N/CC1(O)CCCCC1 72272520 DCVYRUUJXYZDFP-UHFFFAOYSA-N 227.352 1.386 30 40 BDEB C=CCNC(=O)Nc1ccc(F)c(C(N)=O)c1 45694401 SZMSFNXANCORAL-UHFFFAOYSA-N 237.234 1.232 30 40 BDEB C=CCOc1ccc(C[C@H](N)C(=O)O)cc1 2540071 PHUOJEKTSKQBNT-NSHDSACASA-N 221.256 1.206 30 40 BDEB C=C(C)COc1ccc(OCC(=O)NC)cc1 92895536 RRQMRPZIFBBJGT-UHFFFAOYSA-N 235.283 1.766 30 40 BDEB CC[C@](C)(C#N)NC(=O)C[C@@H]1CCCO1 84718802 YLGYROMXGDVZCD-GXSJLCMTSA-N 210.277 1.364 30 40 BDEB CCn1c(C)cc(/C=N/n2cnnc2)c1C 409065417 LOUFUUFBBDOBRD-MKMNVTDBSA-N 217.276 1.599 30 40 BDEB O=C1CCC(=O)C1=CNc1ccccc1 4235445 LSIRGENCSCUSPD-UHFFFAOYSA-N 201.225 1.914 30 40 BDEB biogenic COc1ccc(OC)c(C#CCN(C)C)c1 95632964 LVYAFAPTIDDGMQ-UHFFFAOYSA-N 219.284 1.617 30 40 BDEB C=CCO[C@H](C)C(=O)Nc1ncccc1O 49287833 RPYIRUOVQDYILV-MRVPVSSYSA-N 222.244 1.317 30 40 BDEB CNc1snc(C)c1C(=O)O[C@@H](C)C#N 16552553 NYIQAHXARKWVIP-YFKPBYRVSA-N 225.273 1.562 30 40 BDEB COC(=O)C[C@@]1(O)C=CC(=O)c2ccccc21 5641437 GLXZFDXJFUVICZ-ZDUSSCGKSA-N 232.235 1.190 30 40 BDEB CC(C)(C)OC(=O)[C@H]1O[C@H]1c1ccncc1 13213336 XHUUVFRQUNBJMF-UWVGGRQHSA-N 221.256 1.863 30 40 BDEB Oc1ccc(/C=N/CCCN2CCOCC2)cc1 3142447 IWVOEPZFLITVIP-NTCAYCPXSA-N 248.326 1.533 30 40 BDEB N#CCCN(CCC#N)C(=O)CCc1ccco1 58313669 OCVXDTDTWMJMPY-UHFFFAOYSA-N 245.282 1.868 30 40 BDEB C=CCn1c(=O)sc2ccccc2c1=O 4091668 MBXQYUSFKVEEDH-UHFFFAOYSA-N 219.265 1.609 30 40 BDEB CC#CCCCCN1CCC[C@@H](C(N)=O)C1 95945456 DSJGEYDAMBLJPW-GFCCVEGCSA-N 222.332 1.377 30 40 BDEB CC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1ccco1 408732318 UKDYEZMKDFUXFI-NSHDSACASA-N 244.254 1.214 30 40 BDEB COC(=O)[C@@H]1O[C@@]1(C)c1c(F)cccc1F 85657608 XAGVAZGFFZYYCA-ONGXEEELSA-N 228.194 1.752 30 40 BDEB CCOC(=O)c1ccc(C#N)nc1Cl 225741514 SBFJUTOYKJJKLV-UHFFFAOYSA-N 210.620 1.783 30 40 BDEB C[C@H]([C@@H]1CO1)N1C(=O)c2ccccc2C1=O 256049768 BJELZVMDDQDMFP-XCBNKYQSSA-N 217.224 1.070 30 40 BDEB C=CCNC(=O)c1c(Br)cnn1C 2778134 VDSUJYQWBKAANK-UHFFFAOYSA-N 244.092 1.098 30 40 BDEB Cc1cccc[n+]1CC(=O)c1cccc(O)c1 1598301 OWVDMIMMHWIJQF-UHFFFAOYSA-O 228.271 1.871 30 40 BDEB CCN/C(N)=N/c1nc(C)c2ccc(C)cc2n1 59383121 SJQGUMPKUYACDD-UHFFFAOYSA-N 243.314 1.802 30 40 BDEB COc1ccc(C/C(C)=N/NC(=N)N)cc1 5445947 HXGOIRJPGDWZEO-RIYZIHGNSA-N 220.276 1.097 30 40 BDEB Cn1ncnc1SCc1cccc(C#N)c1 97375916 GJIDPQDEHRVYLN-UHFFFAOYSA-N 230.296 1.979 30 40 BDEB C#CCNC(C)(C)C(=O)NCC1CCCCC1 95981802 NWDKMGDJBJIZEZ-UHFFFAOYSA-N 236.359 1.684 30 40 BDEB N#Cc1c[nH]c(C(=O)NC[C@H]2CCCS2)c1 89762068 LSYUDCQZZYSSOR-SECBINFHSA-N 235.312 1.512 30 40 BDEB C/C(=N\O)[C@H](C)N(O)[C@@H](C)/C(C)=N/O 102158965 OMVLXJLXWQHOPU-WICUWEHESA-N 203.242 1.155 30 40 BDEB C=CCN/C(=N/C)NCC(C1CC1)C1CC1 195531674 RWQHZIUWJYNULY-UHFFFAOYSA-N 221.348 1.774 30 40 BDEB C/[N+]([O-])=C\c1ccc(Br)o1 12351170 GUKHKSPQZGQXGC-XBXARRHUSA-N 204.023 1.601 30 40 BDEB NC(N)=N/N=C/c1cccc2ccccc12 16010441 NVHWNXLYJMDMAD-OVCLIPMQSA-N 212.256 1.447 30 40 BDEB COC[C@@H](C)OS(=O)(=O)c1cccc(N)c1 20155348 HSIAIRBPHQBYAA-MRVPVSSYSA-N 245.300 1.009 30 40 BDEB Cc1nnc(N(C)CC2CC2)c(C#N)c1C 40221123 QQDGHOGGVGEEQU-UHFFFAOYSA-N 216.288 1.811 30 40 BDEB CC#CCNc1ccc(-n2cncn2)cc1 97034867 GFEKEVNDNMOIRH-UHFFFAOYSA-N 212.256 1.703 30 40 BDEB C/C(O)=C1\C(=O)C(=O)N[C@H]1c1ccccc1 105578907 HBVWVTBACWCRBW-PCYYEKQGSA-N 217.224 1.259 30 40 BDEB C#CCNC(=O)C1(c2ccc(F)cc2)CC1 44329268 LTVFTDAEUSYIRL-UHFFFAOYSA-N 217.243 1.607 30 40 BDEB CC1=C[C@@H]2CC[C@H]1C1=C2C(=O)C=CC1=O 101047729 UIWICLFQGRBXIP-DTWKUNHWSA-N 200.237 1.977 30 40 BDEB N#CC1CCN(C[C@@H]2CCCCO2)CC1 57907691 LISKQHZEMCXRBS-LBPRGKRZSA-N 208.305 1.791 30 40 BDEB COCCOc1ccc(C#N)cc1NC(C)=O 97106975 YGZJWHFSGUHCHH-UHFFFAOYSA-N 234.255 1.542 30 40 BDEB COCC(=O)N(C)Cc1cccc(C#N)c1 45246089 YTFFSXPQVCIGHQ-UHFFFAOYSA-N 218.256 1.163 30 40 BDEB N#Cc1ccc(C[C@@]2(C(=O)O)CCCN2)cc1 4241158 WADTXUILLZVMPF-CYBMUJFWSA-N 230.267 1.308 30 40 BDEB COc1ccc(Cl)cc1CNCC#N 22076446 UTRDPMABZWZSLL-UHFFFAOYSA-N 210.664 1.962 30 40 BDEB C#CCNc1cccc(-c2nnnn2C2CC2)c1 75094722 OXQSCELHBXRIQJ-UHFFFAOYSA-N 239.282 1.720 30 40 BDEB O=C(O)[C@@H](S)C(=S)c1ccccc1 22116309 LXJMMZZZTRTHTC-QMMMGPOBSA-N 212.295 1.788 30 40 BDEB COc1ccc(Cn2nc(C)c(C#N)c2N)cc1 225847437 SAFANGRSPGMWLQ-UHFFFAOYSA-N 242.282 1.702 30 40 BDEB C=CCN(CCOC)C(=O)c1cscn1 195579359 QMLFCUJVDJUXAQ-UHFFFAOYSA-N 226.301 1.418 30 40 BDEB C=C(C)CN(CC)C(=O)Nc1ccnn1C 97099973 GZUMYLPXYOBPRI-UHFFFAOYSA-N 222.292 1.850 30 40 BDEB CC(C)C(=O)OCC(=O)Nc1ccc(C#N)cc1 5713486 ISWYNIHZOYWOEK-UHFFFAOYSA-N 246.266 1.696 30 40 BDEB N#CCCNC(=O)CN1CCc2sccc2C1 12907403 FUGWZWYAOGTRKR-UHFFFAOYSA-N 249.339 1.136 30 40 BDEB CCCCn1c(S)nc(=O)c(C#N)c1C 5554813 RKSWKZCYYNLNRC-UHFFFAOYSA-N 223.301 1.512 30 40 BDEB CO/N=C/CS(=O)(=O)c1ccc(Cl)cc1 5209436 FEEXVNZSTWFDJM-IZZDOVSWSA-N 247.703 1.746 30 40 BDEB Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cn1 306992100 LAOREMKZJIUBST-UHFFFAOYSA-N 237.083 1.828 30 40 BDEB NC(=S)N/N=C1\CCCC[C@H]1c1ccccn1 13305656 HIOOQWNERNJXSZ-CQKLXZJXSA-N 248.355 1.928 30 40 BDEB COc1ccccc1-c1csc(N=C(N)N)n1 20275114 LLSWLZYANQRDTN-UHFFFAOYSA-N 248.311 1.724 30 40 BDEB in-vitro O=C(O)CC1=C(O)C(=O)c2ccccc2C1=O 4879007 OXFJIMQJOKQOHX-UHFFFAOYSA-N 232.191 1.352 30 40 BDEB C=CCN(Cc1cccs1)S(C)(=O)=O 60733636 BOPIPBODLINLAN-UHFFFAOYSA-N 231.342 1.696 30 40 BDEB CN(CCC#N)C(=S)N[C@H]1C[C@H]2CC[C@H]1C2 103248855 UOKGBAIBFTUFTB-DCAQKATOSA-N 237.372 1.895 30 40 BDEB N#CCc1nc(-c2cccc(F)c2)n[nH]1 53994830 FRPLKMXRBIPCGH-UHFFFAOYSA-N 202.192 1.677 30 40 BDEB CC[C@@H]1CN(CCCC#N)CCN1C[C@H](C)O 106906712 PPMRQOXIQLAMKQ-QWHCGFSZSA-N 239.363 1.067 30 40 BDEB N#CCc1ccc(C(=O)NC[C@H]2CCCO2)cc1 58241165 JZLXRYAOVFIMON-CYBMUJFWSA-N 244.294 1.661 30 40 BDEB CC[C@@H]1CN(CCCC#N)CCN1CCOC 69840559 KWCJJGFBTLNBDE-CYBMUJFWSA-N 239.363 1.333 30 40 BDEB C=CCC[C@@H](O)CN1CCN(C2CC2)CC1 95966192 HHNQZBDIHLEDQU-CYBMUJFWSA-N 224.348 1.094 30 40 BDEB C[C@H](Cn1cccn1)Nc1cnccc1C#N 89904406 SVBFTXXWDDHJNH-SNVBAGLBSA-N 227.271 1.650 30 40 BDEB NN=Cc1ccc(Br)cc1F 307885256 WVVKOQISTUPLDH-UHFFFAOYSA-N 217.041 1.881 30 40 BDEB CC(=O)C(=CNc1ccc(O)cc1)C(C)=O 4235504 JYSJEIGIYFLGQP-UHFFFAOYSA-N 219.240 1.866 30 40 BDEB biogenic CNS(=O)(=O)c1cc(Cl)ccc1C#N 37023763 TWKSXBRJAZGVNQ-UHFFFAOYSA-N 230.676 1.120 30 40 BDEB CC(C)OCCCN=c1ccc(C#N)c(N)[nH]1 521396777 NNRCDXKILZEARC-UHFFFAOYSA-N 234.303 1.184 30 40 BDEB CCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 78296682 VXGPUNBPPZLFRP-UHFFFAOYSA-N 244.703 1.510 30 40 BDEB CCN(CC)c1c(N)cc(C#N)n1CCOC 225864348 ZPBTZGXEWMHHJZ-UHFFFAOYSA-N 236.319 1.435 30 40 BDEB O=C[C@H]1CCN(Cc2ccccc2)CC1=O 199548508 YWIAKSINCGZDTE-GFCCVEGCSA-N 217.268 1.277 30 40 BDEB N#CC1(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CCOCC1 95441855 USFNJTUUSJVKBZ-WOPDTQHZSA-N 246.310 1.388 30 40 BDEB C=C1CCCN(C(=O)c2cccnc2OC)C1 618254176 LZMKFHVMEDICDV-UHFFFAOYSA-N 232.283 1.882 30 40 BDEB CC1(C)O[C@@H]1C[S@](=O)c1ccccc1 5432847 BOXNSHNNZJYOPI-QMTHXVAHSA-N 210.298 1.972 30 40 BDEB CNc1ncc(C(=O)C/C=N/OC)s1 5353888 KXYNBLFIEGVDCB-NYYWCZLTSA-N 213.262 1.390 30 40 BDEB CC(=O)C1=C(O)C(=O)O[C@@H]1c1ccccc1F 18153048 ZSQCEMNUXSMIPM-LLVKDONJSA-N 236.198 1.825 30 40 BDEB CCNC(=O)Cn1cc(C#N)c2ccccc21 555498 PKPXHJXOFHCGKB-UHFFFAOYSA-N 227.267 1.649 30 40 BDEB O=C1C=C(SCCO)C(=O)c2ccccc21 1729754 IBLOZMPODBITIK-UHFFFAOYSA-N 234.276 1.675 30 40 BDEB in-vitro CC(Cl)(Cl)C(=O)N(CC#N)CC#N 3187366 OGKKYJJGYIFCNN-UHFFFAOYSA-N 220.059 1.056 30 40 BDEB Cc1ccc(S(=O)(=O)NCCC#N)cc1 3128909 WAUWKQNTCJXJMA-UHFFFAOYSA-N 224.285 1.187 30 40 BDEB N#CCN(CC#N)C(=O)C(Cl)(Cl)Cl 1295795 MHNNWOIVNLRXFD-UHFFFAOYSA-N 240.477 1.232 30 40 BDEB C=CCNC(=O)N[C@H](C)c1cccc(O)c1 69483923 FYNXTFUUDUVHLZ-SECBINFHSA-N 220.272 1.938 30 40 BDEB CC1CCC(N(C)C(=O)CN(C)CC#N)CC1 68972793 DDPQYZHNJQAHNR-UHFFFAOYSA-N 237.347 1.479 30 40 BDEB C(=NN=Cc1ccncc1)c1ccncc1 254747303 XLLIUDMGQNPRJS-UHFFFAOYSA-N 210.240 1.930 30 40 BDEB CCCN1C(=O)/C(=N\O)c2cc(C)ccc21 46085156 NYRSKDIDERSRTE-QBFSEMIESA-N 218.256 1.930 30 40 BDEB Cc1c(C#N)cc(C=O)n1-c1nccs1 225301362 JVIWVKLLDUFWEA-UHFFFAOYSA-N 217.253 1.926 30 40 BDEB Cc1nccn1[C@@H]1CCCN(C[C@H]2CO2)C1 242548480 LMWGTGDTFNJUHL-NEPJUHHUSA-N 221.304 1.227 30 40 BDEB CO[C@@H](C(=O)NCC#N)c1ccccc1 50437594 STYHRJRGCVTRMC-SNVBAGLBSA-N 204.229 1.014 30 40 BDEB N#Cc1cc(F)ccc1CN(CCO)CC1CC1 96404003 ZJZTZCIDCFPLJB-UHFFFAOYSA-N 248.301 1.902 30 40 BDEB C#CCOC(=O)Nc1ccc(Cl)nc1 2380549 BTXBLLYCHJKCDA-UHFFFAOYSA-N 210.620 1.917 30 40 BDEB COc1cccc(/C=N/C(C)(C)CO)c1O 17719494 WBSAXGLYINUXQZ-NTUHNPAUSA-N 223.272 1.591 30 40 BDEB CCOC(=O)C[C@@H](C#N)[C@H](C)C(=O)OCC 1571086 QJHNHSWVRDDGPR-IUCAKERBSA-N 227.260 1.279 30 40 BDEB COc1cc(OC)c(OC)cc1/C=N/O 2566599 OAAPUCPYMQYBML-IZZDOVSWSA-N 211.217 1.521 30 40 BDEB C#CCCN1CCN(Cc2cncc(C)c2)CC1 252489219 JLCMOUYHTOHYRZ-UHFFFAOYSA-N 243.354 1.531 30 40 BDEB N#Cc1cc(N2CCOCC2)nc2ccccc12 18195209 FZQHJDATHGLUFA-UHFFFAOYSA-N 239.278 1.943 30 40 BDEB CC1(C)OB(c2ccn(CCF)n2)OC1(C)C 1857794662 GLCFLXBGJUYWDF-UHFFFAOYSA-N 240.087 1.152 30 40 BDEB Cc1c(Br)cnn1CC#N 2537506 TXMOGMGGNVJMDG-UHFFFAOYSA-N 200.039 1.478 30 40 BDEB O=C(O)/C(Cl)=C(Cl)/C=N/c1ncn[nH]1 4929150 SLJKYSKEHJSPHV-AKRLAUASSA-N 235.030 1.281 30 40 BDEB Cc1nc(C/N=C(\N)NC2CC2)cs1 50165489 GGJMGICOYYOVQF-UHFFFAOYSA-N 210.306 1.018 30 40 BDEB C=CCSC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 7995086 JWSFKLUOFABTST-NKWVEPMBSA-N 249.382 1.174 30 40 BDEB CN/C(N)=N/Cc1oc2ccc(F)cc2c1C 95958204 RNHJCWVTEZTJOV-UHFFFAOYSA-N 235.262 1.914 30 40 BDEB CCOc1ccc(C(=O)/C=C\C(=O)O)cc1 33364600 WKIKNOMECIZQHQ-FPLPWBNLSA-N 220.224 1.909 30 40 BDEB Oc1ccc(/C=N\Nc2ccccn2)c(O)c1 39935168 NBSWRIBXGWRHMO-ZSOIEALJSA-N 229.239 1.939 30 40 BDEB C=CCNC(=O)C(=O)Nc1cccc(C)c1C 5184214 BYMLSPJOYZSCQM-UHFFFAOYSA-N 232.283 1.544 30 40 BDEB CC(=O)Nc1ccc(/C=C2\C(=O)ON=C2C)cc1 16039398 PAVHPPDUDYRCRU-GHXNOFRVSA-N 244.250 1.961 30 40 BDEB CC(=O)C(=NNc1cccnc1Cl)C(C)=O 35727 QOVJVBMOFKMFIQ-UHFFFAOYSA-N 239.662 1.681 30 40 BDEB CCc1ccsc1C(=O)N(CC#N)CC#N 60336136 NQFVBHUEMKECFS-UHFFFAOYSA-N 233.296 1.800 30 40 BDEB COC(=O)[C@]1(C#N)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1 3098291 GQECTTSRFRRDHT-NHCYSSNCSA-N 246.222 1.112 30 40 BDEB CCN(CC)CCN1CCC(C=O)CC1 54238685 RTBFHRCQHFUIOQ-UHFFFAOYSA-N 212.337 1.239 30 40 BDEB COCC/N=C\c1ccc(N(C)C)cc1 104162924 PGYOHDPNQWAZSU-RAXLEYEMSA-N 206.289 1.818 30 40 BDEB C=CCNS(=O)(=O)c1cc(F)ccc1F 13330459 NJLAKNDHTCOXQM-UHFFFAOYSA-N 233.239 1.429 30 40 BDEB N#CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21 4676013 MPYIOSLLVFLXPZ-UHFFFAOYSA-N 233.183 1.416 30 40 BDEB C[C@@H](CC#N)N1CCC[C@H](Cn2ccnn2)C1 95973126 QFBGPRWATJXKON-RYUDHWBXSA-N 233.319 1.292 30 40 BDEB CC[C@H]1CN(CC#N)[C@H](CC)CN1CC#N 77318729 VLOKUKFNSDQHNG-TXEJJXNPSA-N 220.320 1.208 30 40 BDEB COc1cccc(/C=N/n2cnnc2SC)c1 36611479 SRYWQLSYGKDQPW-NTUHNPAUSA-N 248.311 1.891 30 40 BDEB CCCOc1cc2ncc(C#N)c(C)n2n1 225725487 MNJHWWXTNIFSTG-UHFFFAOYSA-N 216.244 1.698 30 40 BDEB COCCCOC1CN(c2cccc(C#N)n2)C1 195545985 ZDEYJYFVEVUSNX-UHFFFAOYSA-N 247.298 1.195 30 40 BDEB C[C@H](/C(=N/O)C(C)(C)C)S(C)(=O)=O 96524504 NWKHDSOIQVJZAO-JKUJOVPDSA-N 207.295 1.296 30 40 BDEB C=CCNC(=O)[C@]1(C)CC(c2ccccc2)=NO1 96192746 LBFKVJCGMPKMBM-AWEZNQCLSA-N 244.294 1.872 30 40 BDEB C[C@]1(c2ccc(S(C)(=O)=O)cc2)CO1 55032371 YIMSGCFJKTYQIM-SNVBAGLBSA-N 212.270 1.336 30 40 BDEB in-vitro N=C(N)N/N=C\c1ccc(Cl)c(Cl)c1 15924058 QITKCQWRUKVTKJ-PQMHYQBVSA-N 231.086 1.810 30 40 BDEB C[S@]1(=O)=N/C(=N\C#N)c2ccccc21 18114855 LBRGFBVOZZIFMY-RBJHHQRMSA-N 205.242 1.385 30 40 BDEB C#CCOc1ccc(CO)cc1OCC 20031365 YUDGERLHHMZAIN-UHFFFAOYSA-N 206.241 1.590 30 40 BDEB N#Cc1ccc(Cn2ccccc2=O)cc1F 189935774 UZBIUDTUCGETSR-UHFFFAOYSA-N 228.226 1.907 30 40 BDEB CCN(CC)CC#C[C@@H](C)OC[C@@H](C)O 3040284 AKZXGHFAFMEPSO-VXGBXAGGSA-N 213.321 1.118 30 40 BDEB CC(C)=NNc1nnc(C(C)(C)C)c(=O)[nH]1 4136666 YATLXAQPIWTXKQ-UHFFFAOYSA-N 223.280 1.270 30 40 BDEB C[C@@H]1CNCCN1Cc1cccc(C#N)c1 54374144 VGNQYMLBACSKAZ-LLVKDONJSA-N 215.300 1.352 30 40 BDEB N[C@]12CCC[C@@H](C1)C1=C(CCCC1=O)O2 100360597 RZAXOKMXMXHLMZ-UFBFGSQYSA-N 207.273 1.869 30 40 BDEB C[C@@H]1CN(C(=O)C2(C#N)CCCC2)CCO1 44298104 XEQRRWDVWUDZHE-SNVBAGLBSA-N 222.288 1.318 30 40 BDEB NC1=C(O)C(=O)[C@H](c2ccc(Cl)cc2)O1 28008818 YRFAXEPPAFJLMQ-VIFPVBQESA-N 225.631 1.666 30 40 BDEB C=CCNc1nnc(SCC(=O)O)s1 4110145 GPRUEXOBASMNJD-UHFFFAOYSA-N 231.302 1.313 30 40 BDEB CCOC(=O)[C@H]1O[C@]12CCc1ccccc12 84324778 VLFBAMAFGUAPPQ-YPMHNXCESA-N 218.252 1.790 30 40 BDEB COC(=O)c1c(C#N)ccc(OC)c1C 71789010 WPXGTTINFFCURX-UHFFFAOYSA-N 205.213 1.662 30 40 BDEB C#C[C@@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1OC 71921501 PICVFPKOXIZURM-MRVPVSSYSA-N 249.222 1.782 30 40 BDEB CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H]1CO1 39093965 XEANBMDEHAYTRY-IUCAKERBSA-N 215.293 1.935 30 40 BDEB CCS(=O)(=O)N[C@@H](C)c1ccc(C#N)cc1 49078176 FGFYGJPWDCNGSM-VIFPVBQESA-N 238.312 1.559 30 40 BDEB C[C@@H](/C(=N/O)C(C)(C)C)S(C)(=O)=O 96524503 NWKHDSOIQVJZAO-XFIBDXMASA-N 207.295 1.296 30 40 BDEB N#Cc1cccc(NC(=O)C2=COCCO2)c1 15644333 AWSLLIYMKNNMTJ-UHFFFAOYSA-N 230.223 1.385 30 40 BDEB C=CCNC(=O)NCc1cccnc1OCC 32794789 SVHJDQWXKHBOGU-UHFFFAOYSA-N 235.287 1.466 30 40 BDEB C=CCNC(CC)=C1C(=O)CCCC1=O 100731516 KFYRYAIVPJANEF-UHFFFAOYSA-N 207.273 1.748 30 40 BDEB C=CCNC(=S)Nc1ccc(N)cc1 3199828 RELPHMGYWSEVDS-UHFFFAOYSA-N 207.302 1.741 30 40 BDEB CCC[C@@H]1N/C(=N/C#N)NC(C)=C1C(C)=O 107554545 ZTBUDMSDJDOLAO-VIFPVBQESA-N 220.276 1.048 30 40 BDEB CC(=O)Nc1cccc(C(=O)OCC#N)c1 3461728 NPICYCDJAHFRAQ-UHFFFAOYSA-N 218.212 1.325 30 40 BDEB COCCOc1ccc(C#N)cc1[N+](=O)[O-] 67016611 IGJJYVYYZMHHDU-UHFFFAOYSA-N 222.200 1.492 30 40 BDEB C=CCNC(=O)CCn1nc(C)cc1C 65554509 ULOHKBNATXIDMZ-UHFFFAOYSA-N 207.277 1.192 30 40 BDEB Cc1nnc(C)n1/N=C/c1ccc([N+](=O)[O-])o1 6687156 GOBVOZGRXBOYTP-BJMVGYQFSA-N 235.203 1.278 30 40 BDEB Cc1ccc(OCCCC(=O)NO)c(C)c1 408514283 HMYMLOILRFKWTG-UHFFFAOYSA-N 223.272 1.968 30 40 BDEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ncn[nH]2)c1 6925854 QRDYNUKLHKSHGV-ONNFQVAWSA-N 233.187 1.169 30 40 BDEB C#CCNC(=O)c1ccc(-n2cc(C)cn2)cc1 44330438 LNROQYBEULKHGE-UHFFFAOYSA-N 239.278 1.544 30 40 BDEB C#CCNC(=O)Nc1cccc2cccnc12 43529528 GYEMQJNSVGXMDV-UHFFFAOYSA-N 225.251 1.990 30 40 BDEB O=C1CS/C(=N/C=N/c2ccco2)N1 226820316 MHDRCWQNOUEBPX-UHFFFAOYSA-N 209.230 1.158 30 40 BDEB C#C[C@H](C)OC(=O)c1ccc(Cl)cn1 98015905 GUFIDJLWXZIIRR-ZETCQYMHSA-N 209.632 1.914 30 40 BDEB C/C(=N/NC(=S)N1CCC1)c1ccccn1 17122727 XDHBUMNIQRLHGO-LCYFTJDESA-N 234.328 1.386 30 40 BDEB in-vitro COc1ccc(C/C(C)=N/NC(N)=S)cc1 5480176 DFAFQDRMJFXEKJ-MDWZMJQESA-N 237.328 1.447 30 40 BDEB C[C@]1(CO)CS/C(=N\c2ccc(F)cc2)N1 6442178 VIZDWDRPPGVAJO-NSHDSACASA-N 240.303 1.901 30 40 BDEB N#Cc1cc2c(cc1C(=O)C1CC1)OCCO2 20096352 SQZUCVXZBTTZJQ-UHFFFAOYSA-N 229.235 1.922 30 40 BDEB CCn1ncc(C(=O)/C=C\N(C)C)c1C 100497057 VBNOLQMZGHJCPF-SREVYHEPSA-N 207.277 1.469 30 40 BDEB CC(=O)O[C@H]1C[C@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12 100941488 INYGWUFTISSLHX-IRDVDXGRSA-N 208.257 1.361 30 40 BDEB CC(=O)NCCC(=O)Nc1cccc(C#N)c1 2664394 DAWVIWOTCKTQBR-UHFFFAOYSA-N 231.255 1.023 30 40 BDEB C=CCNC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 97016368 COBWRYNAFPCQHZ-AAEUAGOBSA-N 238.331 1.509 30 40 BDEB O=S(=O)(N=C(S)S)c1ccccc1 17108619 OBMLUXVYPZNXGO-UHFFFAOYSA-N 233.339 1.591 30 40 BDEB CN(C)c1cccc(C(=O)OCC#N)c1 60572177 QFLJZZHMSMSMQI-UHFFFAOYSA-N 204.229 1.433 30 40 BDEB N#Cc1ccc(N[C@@H]2CC(=O)N(C3CC3)C2)cn1 195535382 RRSGWGJUNVHERK-LLVKDONJSA-N 242.282 1.128 30 40 BDEB O=C1C[C@H](c2ccccc2)CC(=N\O)/C1=N/O 96186663 UFWIQFLJKIESDI-SMZZVTGRSA-N 232.239 1.794 30 40 BDEB COc1c(F)cccc1-n1nc(C)c(C#N)c1N 604941563 BLKAPKVQDMJWJC-UHFFFAOYSA-N 246.245 1.782 30 40 BDEB OC[C@@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2 257345282 NNCGJXHCTDUHAH-MXLGEYHVSA-N 238.331 1.462 30 40 BDEB COCC/N=C(/S)NN=C1CCCCC1 13684367 WWAUIHTXCVIFRA-UHFFFAOYSA-N 229.349 1.828 30 40 BDEB COC(=O)c1ccccc1NC(=O)C1(C#N)CC1 225992640 LBMUFKQALFFWQA-UHFFFAOYSA-N 244.250 1.715 30 40 BDEB O=[N+]([O-])c1ccccc1/C=N\N1CCOCC1 16449097 WOHFMHNNHDNTKL-XFXZXTDPSA-N 235.243 1.261 30 40 BDEB CN1OC(=O)O[C@@](C)(c2ccccc2)C1=O 5496563 XMUFEDFLSZLANQ-NSHDSACASA-N 221.212 1.442 30 40 BDEB C#CC(C)(C)OC[C@@H](O)CN1CCCCC1 12381126 PXCCNJYTFLPBMS-LBPRGKRZSA-N 225.332 1.262 30 40 BDEB CN(CCO)/N=N/c1ccccc1C#N 18153707 NYZRMBJPWDMMMO-OUKQBFOZSA-N 204.233 1.481 30 40 BDEB N#Cc1cccc(N2CCN(C3CCC3)CC2)n1 265596976 YXSJUOYIXKWHTA-UHFFFAOYSA-N 242.326 1.628 30 40 BDEB Cc1cc[n+](CC(=O)N2CCCCC2)cc1 4905236 DJJLCKMKDFVKBH-UHFFFAOYSA-N 219.308 1.295 30 40 BDEB Cc1nn(C)cc1/C=C/C(=O)c1ccc[nH]1 20606668 HUYMZCRWNLPVKG-AATRIKPKSA-N 215.256 1.953 30 40 BDEB C=CCNC(=O)N1CCC(NC(C)C)CC1 78984424 QJWAWLJEHPTFOG-UHFFFAOYSA-N 225.336 1.344 30 40 BDEB N#CCOc1ccc(Cl)cc1C(N)=O 7022504 XKZJRSGFBCUUEU-UHFFFAOYSA-N 210.620 1.341 30 40 BDEB C#CCNC(=O)N[C@H]1CCO[C@H]1c1ccccc1 83018730 CODDXZJQJWGDGZ-STQMWFEESA-N 244.294 1.449 30 40 BDEB CC[C@H](CCO)NC(=O)C1(C#N)CCCCC1 95426668 UMHWFJPYOKBYNB-LLVKDONJSA-N 238.331 1.738 30 40 BDEB N#Cc1ccc(CN[C@@H]2CCCC[C@@H]2O)cc1 37749119 JOTPZXGDBXJJEJ-KGLIPLIRSA-N 230.311 1.951 30 40 BDEB C=CCn1ncc(CN2CCC[C@@H](O)C2)c1C 72397843 CFYDHZIKRDIQKJ-CYBMUJFWSA-N 235.331 1.334 30 40 BDEB C#CCNC(=O)CN1CCCc2cccc(F)c21 40050473 FCZMOBDJVZQWOI-UHFFFAOYSA-N 246.285 1.328 30 40 BDEB C#CCCC(C(=O)OCC)C(=O)OCC 86396520 BOMLONUVVPSLQQ-UHFFFAOYSA-N 212.245 1.142 30 40 BDEB C=C1CC(=O)N(c2ccccc2F)C1=O 196738527 KTCCCMUSGSAEEQ-UHFFFAOYSA-N 205.188 1.645 30 40 BDEB COS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 196126057 QZTFHOBLDNTRAU-UHFFFAOYSA-N 231.229 1.238 30 40 BDEB N#Cc1cc(N[C@@H]2CCC[C@@H]2O)ccc1[N+](=O)[O-] 195575459 BCXNIXLGLVZKDT-PWSUYJOCSA-N 247.254 1.792 30 40 BDEB N#Cc1ccc2[nH]nc(Br)c2n1 260709954 ZOQLWKIWJZDDNL-UHFFFAOYSA-N 223.033 1.592 30 40 BDEB CC1=CC[C@H]([C@@]2(C)CC(C(=O)O)=NO2)CC1=O 12416789 YDCLGBQQQCVZIB-QPUJVOFHSA-N 237.255 1.531 30 40 BDEB N/C(=N/O)c1ccc(Br)c(F)c1 162577017 XQMUWERQTRJLKZ-UHFFFAOYSA-N 233.040 1.683 30 40 BDEB C[C@]1(c2ccsc2)NC(=O)N(CCC#N)C1=O 60346550 LBHGAVPVXOWJCY-LLVKDONJSA-N 249.295 1.429 30 40 BDEB C/N=C(/NC)N(C)CCOc1ccc(F)cc1 76016590 ILFQFMSPPFUCRU-UHFFFAOYSA-N 239.294 1.342 30 40 BDEB C[C@@H](O)CCN(C)c1ccc(C#N)cc1F 78418154 ZALKSVIYNMVQPT-SECBINFHSA-N 222.263 1.904 30 40 BDEB COc1cccc(OC[C@@H]2CO[S@@](=O)O2)c1 4954165 NUVIMQQWEGHXKX-HWPZZCPQSA-N 244.268 1.068 30 40 BDEB CC(C)NC(=O)[C@H](C#N)C(=O)C1CCC1 103504879 WHNYDKTTXROUCE-SECBINFHSA-N 208.261 1.020 30 40 BDEB CCNC(=S)N/N=C1/C[C@H]2CC=C[C@H]12 36223759 KXATXWFVTVRIEU-KDIKZDOFSA-N 209.318 1.422 30 40 BDEB CC(C)n1nnnc1SCCCC#N 65576752 BLIGNHACMBPDAZ-UHFFFAOYSA-N 211.294 1.650 30 40 BDEB CSc1ncc(Br)c(C#N)n1 26441021 QSEORAMKSVYPIR-UHFFFAOYSA-N 230.090 1.833 30 40 BDEB CN(C)C=C1C(=O)CC(c2ccco2)CC1=O 22126639 VUVAWQZXTDKUEM-UHFFFAOYSA-N 233.267 1.741 30 40 BDEB COC(=O)CC(=O)/C=C/c1ccccc1 34563033 FCRJJPWNWLNCPA-BQYQJAHWSA-N 204.225 1.832 30 40 BDEB Cc1nn(CC#N)cc1I 72339206 AKHJHIQSUJBNQY-UHFFFAOYSA-N 247.039 1.320 30 40 BDEB Cc1cc(CN(C)c2cc(C#N)ccn2)no1 283402495 AJMHNLMFNXJWJR-UHFFFAOYSA-N 228.255 1.886 30 40 BDEB N#Cc1cc(N)ccc1N1CCCCC1=O 41049086 JGVDDXLZVHKOAK-UHFFFAOYSA-N 215.256 1.657 30 40 BDEB CS(=O)(=O)C/C(=N/O)c1cccc(F)c1 96524445 QAGWPLMQMMRSQE-LUAWRHEFSA-N 231.248 1.049 30 40 BDEB CCNC(=NCc1csc(CC)n1)NCC 97212417 HBAUOXOVQMDKRC-UHFFFAOYSA-N 240.376 1.781 30 40 BDEB C=CCCS(=O)(=O)Nc1cnn(C(C)C)c1 84633192 JODHNEIKHCYRFG-UHFFFAOYSA-N 243.332 1.782 30 40 BDEB C[C@H]1CN(C(=O)c2cccc(C#N)c2)C[C@H](C)O1 19440349 PQZCPHNUCCNZMU-QWRGUYRKSA-N 244.294 1.808 30 40 BDEB C=CC[C@H](C)NC(=O)CC1C[C@@H]2CC[C@H](C1)N2 157114686 LASXMWHMOUSVCX-WODVXLOZSA-N 236.359 1.988 30 40 BDEB N#CC1(C(=O)NCc2cccnc2)CC1 156838868 TYRZLWJNAXPYGK-UHFFFAOYSA-N 201.229 1.002 30 40 BDEB COCc1ccccc1C/N=C(\N)N(C)C 170912593 ZPCOQWWCWNIBKZ-UHFFFAOYSA-N 221.304 1.209 30 40 BDEB CC(=O)C(=NNc1cc(C)ccc1O)C(C)=O 358201 WLLWILAMNKJKHT-UHFFFAOYSA-N 234.255 1.647 30 40 BDEB C[C@@H]1C=C[C@@H](C2OCCO2)[C@H]2C(=O)C=CC(=O)[C@H]12 4769540 BWTNFOZRZJTJKI-PNZRWIHMSA-N 248.278 1.122 30 40 BDEB COCCNC(=S)Nc1ccc(C#N)cc1 58839835 ABBVNSWOFYASJY-UHFFFAOYSA-N 235.312 1.491 30 40 BDEB CC(C)(Oc1cccc(C#N)c1)C(=O)O 41949288 AVHGDSZXILUJGC-UHFFFAOYSA-N 205.213 1.800 30 40 BDEB CCC(CC)[C@@H](C/N=C(/N)N(C)C)N(C)C 72272429 WRPOPOWEKOGKOT-LLVKDONJSA-N 228.384 1.229 30 40 BDEB N#Cc1ccc(OCC(=O)NC2CCCC2)cc1 3288643 KRTAOVVVMNXJLN-UHFFFAOYSA-N 244.294 1.996 30 40 BDEB C/N=C/c1cc2cc(OC)ccc2[nH]c1=O 1796335 YZDIIMWWGNUGMC-NTUHNPAUSA-N 216.240 1.585 30 40 BDEB biogenic C=CCNC=C1C(=O)CC(C)(C)CC1=O 100048306 WXNQSFGTGMBZLK-UHFFFAOYSA-N 207.273 1.604 30 40 BDEB C[C@@H](CO)NC(=O)Nc1ccc(CC#N)cc1 65551962 KYGFKOPMGJENHM-VIFPVBQESA-N 233.271 1.255 30 40 BDEB C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1 83813973 FJOMKZCZBVJOKH-NSHDSACASA-N 215.300 1.352 30 40 BDEB in-vitro C[C@@H](C#N)OC(=O)C[C@H]1CSCCS1 89368641 DFZAVDAGXKLJAR-YUMQZZPRSA-N 231.342 1.680 30 40 BDEB CCCCn1c(C#N)cc(N)c1N1CCOCC1 225868440 XVEVNQZVVIJPLN-UHFFFAOYSA-N 248.330 1.579 30 40 BDEB COCOc1ccc([C@H]2C[C@H]2C=O)cc1 96029610 XOUNKEFYNPDERF-CMPLNLGQSA-N 206.241 1.972 30 40 BDEB CCCn1cc(Br)c(C#N)n1 96524379 PBNHUTRGQTWWAH-UHFFFAOYSA-N 214.066 1.927 30 40 BDEB Cc1ccc(NC(=O)NC[C@H]2CO2)c(C)c1 95096907 AAWPDYIFAPLPSL-JTQLQIEISA-N 220.272 1.824 30 40 BDEB C=CCN1CCN(Cc2ccccn2)CC1 54187514 HAMMHBKBZXNWML-UHFFFAOYSA-N 217.316 1.385 30 40 BDEB CN(C)CC#Cc1ccc(N(C)C)cc1 95633009 DTGKLKPAXRGRLF-UHFFFAOYSA-N 202.301 1.666 30 40 BDEB NC(=S)N/N=C1/Cc2cccc3cccc1c23 4412458 QAETZHRJCLMRLK-PTNGSMBKSA-N 241.319 1.933 30 40 BDEB COc1cc(C#N)ccc1OCc1noc(C)n1 20253683 VSRYIULPZYWKPU-UHFFFAOYSA-N 245.238 1.837 30 40 BDEB COc1ccc(/C(C[n+]2ccccc2)=N\O)cc1 104349208 ZUEZHWYKEZGVSL-PFONDFGASA-O 243.286 1.861 30 40 BDEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/N1CC(=O)NC1=O 103982316 CSYWXCBEWSEQKL-HUQRPRGHSA-N 247.298 1.516 30 40 BDEB O=C(O)C12C[C@H]3CC(C[C@@H](C3)C1)/C2=N\O 108424480 WHCYPTPQWKLIPU-TVDLDWLISA-N 209.245 1.728 30 40 BDEB C[C@@H]1CN([C@H](C#N)c2ccco2)CCO1 106540600 PDADWWPXGAKEOP-NXEZZACHSA-N 206.245 1.565 30 40 BDEB C=CCNC(=O)c1cccnc1SC 13000375 FDOSQQGBGGSYBI-UHFFFAOYSA-N 208.286 1.719 30 40 BDEB C=CCNC(=S)NNc1nc(C)cs1 3765508 DUOYEGRAFUIDTM-UHFFFAOYSA-N 228.346 1.429 30 40 BDEB CO[C@H](C)C(=O)N[C@@H](C#N)C1CCCCC1 96451385 FFVLQKHESHZDBR-KOLCDFICSA-N 224.304 1.610 30 40 BDEB CC[C@@H](C)S(=O)(=O)/N=C(\O)c1ccoc1 97107183 AZGNYLLLMQFBBQ-SSDOTTSWSA-N 231.273 1.713 30 40 BDEB C#CCNC(=O)N[C@@H]1CCCC[C@H]1n1cccn1 74804522 YQPZRWNOBPDYQA-VXGBXAGGSA-N 246.314 1.299 30 40 BDEB COC(=O)C#Cc1cc(OC)cc(OC)c1 70835162 UPTNVVVQPZTLEU-UHFFFAOYSA-N 220.224 1.228 30 40 BDEB CC(C)(C#CC=O)NC(=O)OC(C)(C)C 199832389 PYCQRDHCPAKJJB-UHFFFAOYSA-N 211.261 1.492 30 40 BDEB C[C@@]1(c2ccccc2F)NC(=O)N(CC#N)C1=O 49418791 FWGSZOOJXQYYOO-LBPRGKRZSA-N 247.229 1.116 30 40 BDEB CCOc1cccc(CN/C(=N/C)NC)c1 57887444 KGCCNOSQZNBWIA-UHFFFAOYSA-N 221.304 1.380 30 40 BDEB C/C=C/[C@H](O)C1=CC(=O)c2ccccc2C1=O 1689351 ZPAOUSLIGLNAHF-PWFBRDGFSA-N 228.247 1.929 30 40 BDEB C=CC[N+]1(CC=C)C[C@@H](C)[C@H](O)C[C@H]1C 4837172 HXYOEAIXJQKOJY-JHJVBQTASA-N 210.341 1.964 30 40 BDEB O=c1c2ccccc2[nH]c(=S)n1CCS 6509560 NKJDZUAGLHKAHH-UHFFFAOYSA-N 238.337 1.989 30 40 BDEB COS(=O)(=O)[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C 104067240 TWBPWUDAISZTLC-RNSXUZJQSA-N 246.328 1.356 30 40 BDEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=N)N)C2 104128862 CWMGZGKODMAKJE-BXBWRRCCSA-N 208.309 1.672 30 40 BDEB C#CCNC(=O)CN1c2ccccc2C[C@@H]1C 7114949 PEYHDTLIAKROQQ-NSHDSACASA-N 228.295 1.187 30 40 BDEB COc1cc(OC)c2c(O)c(C#N)cnc2c1 85344433 VULJFGGTQMATOG-UHFFFAOYSA-N 230.223 1.829 30 40 BDEB in-vitro OC[C@@H](O)/C=N\Nc1nc2ccccc2s1 13155055 NDBAENCTDXZASY-SYFUPATCSA-N 237.284 1.047 30 40 BDEB COc1cc2c(cc1OC)/C(=N\N)CCC2 17047669 MUUVDLWEPVORPZ-UVTDQMKNSA-N 220.272 1.703 30 40 BDEB CCN(CC)[C@@H]1C(=O)N[C@@H]1C#Cc1ccccc1 1651619 CNJGEBDMMZACBG-KGLIPLIRSA-N 242.322 1.247 30 40 BDEB C=CCOC(=O)[C@@H](C#N)[C@H](C)CC(=O)OCC 1696873 YWMSCKOMLJKIMH-ZJUUUORDSA-N 239.271 1.445 30 40 BDEB C=CCOC1=C2CC[C@@H](O)[C@]2(C)CCC1=O 8656102 ZRKHWASNCRZRPX-DGCLKSJQSA-N 222.284 1.967 30 40 BDEB C#CCOC(=O)c1csc2nnsc12 2184122 BOLOBODMIIMYEG-UHFFFAOYSA-N 224.266 1.543 30 40 BDEB CCCCCCCCNC(=O)C(=O)NC(C)C 111500001 VFCVECLWSZNCRF-UHFFFAOYSA-N 242.363 1.988 30 40 BDEB N#Cc1cccc(OCC(=O)Nc2ccon2)c1 48302456 UTUZONLXMGEDFR-UHFFFAOYSA-N 243.222 1.564 30 40 BDEB C=C(C)CN/C(N)=N/CCCOc1ccccc1 69809855 WCLPZRLXEBHFHV-UHFFFAOYSA-N 247.342 1.936 30 40 BDEB N#Cc1ccccc1N1CCC[C@@H]1C(=O)O 19735950 KTVDOGNHEOIIGF-LLVKDONJSA-N 216.240 1.612 30 40 BDEB C/C(=N\NC(=S)Nc1ccccc1)C(=O)O 5183567 GGWHUTQKTCPONY-KPKJPENVSA-N 237.284 1.434 30 40 BDEB C=CCOc1ccc(C(=O)N2CCOCC2)cc1 4549183 CTXKZZZMALOYPL-UHFFFAOYSA-N 247.294 1.724 30 40 BDEB N#CCN1CCC[C@H](N2CCCCC2)C1 69623935 LJYZBARHYKHDLZ-LBPRGKRZSA-N 207.321 1.460 30 40 BDEB CC#CCCNC(=O)NCc1ccco1 95939277 CERHUTAQPSMDNE-UHFFFAOYSA-N 206.245 1.492 30 40 BDEB CNC(=O)c1ccc(CNCCC#N)cc1 28920179 CNBPRJPQKDBQFZ-UHFFFAOYSA-N 217.272 1.049 30 40 BDEB C=CCOc1c(OC)ccc(C(=O)O)c1OC 68675294 SJKSCUDIPOAIBR-UHFFFAOYSA-N 238.239 1.967 30 40 BDEB COCCn1c(C#N)cc(N)c1N1CCCCC1 225865526 JUQUZFFCUCMTOU-UHFFFAOYSA-N 248.330 1.579 30 40 BDEB C=CCN(C[C@@H]1CCCO1)C[C@@H]1CCCO1 47549841 ZNQBMHPMBIAPPG-STQMWFEESA-N 225.332 1.832 30 40 BDEB Cc1ccc([N+](=O)[O-])c(C(=O)CC#N)c1 83842829 PWWJSYNNTCPMOF-UHFFFAOYSA-N 204.185 2.000 30 40 BDEB CCNC(=NCCCc1ccccn1)NCC 225492932 GINNHCGPNMZKCM-UHFFFAOYSA-N 234.347 1.589 30 40 BDEB O=C1SCCN1/N=C/c1ccc([N+](=O)[O-])o1 1693520 DBSBTACIBFIPGL-WEVVVXLNSA-N 241.228 1.691 30 40 BDEB C[C@@](C#N)(NC(=O)CNc1ccccc1)C1CC1 40162261 RZFFCBHQWORIFN-AWEZNQCLSA-N 243.310 1.907 30 40 BDEB CN(C)c1ccc(/C=N/n2cncn2)cc1 4737988 NECGAXLNFDLAID-NTUHNPAUSA-N 215.260 1.226 30 40 BDEB C=CCCC(=O)N[C@@H]1CCc2nc(C)cn2C1 72282652 VUEARWXPXRMOTK-LLVKDONJSA-N 233.315 1.589 30 40 BDEB C#Cc1cccc(NC(=O)N2CCC[C@H](O)C2)c1 43986265 JTYGUJIEJANCHG-ZDUSSCGKSA-N 244.294 1.657 30 40 BDEB C=CCOC(=O)c1ccc(-n2cnc(C)n2)nc1 6925410 LCEUZVMPSHSPLS-UHFFFAOYSA-N 244.254 1.314 30 40 BDEB COc1ccc(C(=O)N(C)CCC#N)cc1 19833664 YTPYDTRTJXSVJO-UHFFFAOYSA-N 218.256 1.681 30 40 BDEB C#CC/N=C1/SC[C@@H](C(=O)OCC)S1 36644046 MXRSHKYSWGELQZ-NTQIJVKTSA-N 229.326 1.387 30 40 BDEB CCCC/N=C(\N)Nc1ccc([N+](=O)[O-])cn1 225233097 OKFOYUPODFCGAW-UHFFFAOYSA-N 237.263 1.517 30 40 BDEB CCn1ncc(Br)c1C#N 96524375 BGBGGGTWYSOAKE-UHFFFAOYSA-N 200.039 1.537 30 40 BDEB CCN/C(=N\C)NCC[C@@H](OCC)C(C)C 95407089 PIRDILHHANVZNR-LLVKDONJSA-N 229.368 1.623 30 40 BDEB CCS(=O)(=O)[C@H](C)/C(=N/O)C1CC1 96524548 FXIBYYPDHUKCKM-XYXMDCGTSA-N 205.279 1.050 30 40 BDEB C/N=C/c1c(NC)nc2ccc(C)cn2c1=O 3095892 VIQGNVCCTAHOCC-AWNIVKPZSA-N 230.271 1.093 30 40 BDEB O=C1C=C(Cl)[C@@H](O)C1(Cl)Cl 5566490 CORISGHUUZQHJD-SCSAIBSYSA-N 201.436 1.227 30 40 BDEB COc1ccc(/C=N/n2cncn2)cc1 6181764 AMQCMWCXOTVWSC-WUXMJOGZSA-N 202.217 1.169 30 40 BDEB COc1cc(/C=C2\C(=O)ON=C2C)ccc1O 82688 FTFHLAJKZPLEML-UITAMQMPSA-N 233.223 1.717 30 40 BDEB biogenic CCN1CCN(/C=N/c2nc(C)cs2)CC1 101733581 GCJKLLKTXJDCLZ-FMIVXFBMSA-N 238.360 1.749 30 40 BDEB C[C@H](NC(=O)CC#N)[C@H]1COc2ccccc2O1 242637 WUWMRGHKFLCNKK-JOYOIKCWSA-N 246.266 1.245 30 40 BDEB Clc1cccc(N(C[C@@H]2CO2)C[C@@H]2CO2)c1 1669403 IMJPOFWDFKVKIJ-VXGBXAGGSA-N 239.702 1.944 30 40 BDEB N#Cc1ccnc(OC[C@@H]2CCCCN2)c1 51883333 UYUQPRWHZOXWEA-NSHDSACASA-N 217.272 1.474 30 40 BDEB C[C@H]1CN([C@@H]2CCC/C2=N/O)C[C@@H](C)O1 100964918 KOGWRFDTZPLOTK-KTTKTODOSA-N 212.293 1.478 30 40 BDEB C[C@@H](CC#N)NC(=O)Cc1cn2ccsc2n1 58393872 KXKTWSQLKAMQLU-QMMMGPOBSA-N 248.311 1.357 30 40 BDEB N#CCCN1C(=O)NC2(CCCCC2)C1=O 9366095 DAHGUXRCDGBYPH-UHFFFAOYSA-N 221.260 1.155 30 40 BDEB in-vitro N#Cc1ccc(-c2cnc(N)nn2)cc1F 95830007 JXQHTMHBDHVPDQ-UHFFFAOYSA-N 215.191 1.132 30 40 BDEB N#Cc1ccc(CN2CC[C@@H](O)C2)c(F)c1 61707942 GRUODNSYVHOHIS-LLVKDONJSA-N 220.247 1.264 30 40 BDEB N#Cc1cnc(-n2cc([N+](=O)[O-])cn2)c(Cl)c1 96447876 JJXOERHEDVUSDH-UHFFFAOYSA-N 249.617 1.701 30 40 BDEB C=C(C(=O)O)[C@H](CCCCCCO)C(=O)O 14454764 DHVXMTMJTVCPBB-VIFPVBQESA-N 230.260 1.271 30 40 BDEB biogenic,in-vitro O=C(CCc1nc2ccccc2s1)NO 26458 UWYAWMFQGRZKQA-UHFFFAOYSA-N 222.269 1.734 30 40 BDEB C#CCn1c(=S)[nH]c2ccccc2c1=O 1017416 VOVAWZREBIPYIJ-UHFFFAOYSA-N 216.265 1.692 30 40 BDEB COc1cc(C2=C(C(C)=O)C(=O)OC2)ccc1O 1606608 ULTWKORORDEMCL-UHFFFAOYSA-N 248.234 1.300 30 40 BDEB CC1=C/C(=N\NC(N)=S)c2ccccc2C1=O 101173443 PKUQJKPPQSIFFI-GXDHUFHOSA-N 245.307 1.367 30 40 BDEB C[C@@H]1[C@H](c2ccccc2)OCCN1/C=N/C#N 103052242 FZAZNFWGPQAQCA-ZQVVPGSTSA-N 229.283 1.958 30 40 BDEB C#CCNc1cc(C#N)cc([N+](=O)[O-])c1C 97049829 QNWWRDHHOYCMSC-UHFFFAOYSA-N 215.212 1.820 30 40 BDEB N#CCCN1C[C@@H](O)C[C@H]1C1CCCCC1 71907945 FEOBXTZNJHPOSB-STQMWFEESA-N 222.332 1.916 30 40 BDEB C/C(=N\O)[C@H]1C[C@@](C)([N+](=O)[O-])CC[C@@]1(C)O 104252962 WVKPKMDMTICDFI-UPUCFXKOSA-N 230.264 1.423 30 40 BDEB Cc1ccc(C)c2[nH]c(=O)c(/C(N)=N/O)cc12 22119507 SBQVGPKCYCRHEW-UHFFFAOYSA-N 231.255 1.239 30 40 BDEB N#Cc1cccc(NC(=O)CN2CCCC2)c1 3415444 QOAIEZGSIJALMU-UHFFFAOYSA-N 229.283 1.593 30 40 BDEB C/C(=N\N=C(N)N)C1=CC(C)(C)CCC1 4599872 POCLFTVGMGGYFV-RIYZIHGNSA-N 208.309 1.772 30 40 BDEB N#Cc1ncn(-c2ncnc3ccsc23)n1 14272440 NAHUVIUMESLYHU-UHFFFAOYSA-N 228.240 1.144 30 40 BDEB C=C(C)CN1CCC[C@H](N2CCNC2=O)C1 69743328 JPDKEHXNLBNEBD-NSHDSACASA-N 223.320 1.052 30 40 BDEB CN[C@@H](C#N)c1cc(F)c(F)c(F)c1 62711882 ZXDKOIYVNCYSGD-QMMMGPOBSA-N 200.163 1.888 30 40 BDEB C=CCN1C(=O)C(=O)N([C@H]2C=CCCC2)C1=O 89893973 LFUBBCLKCNLJNH-VIFPVBQESA-N 234.255 1.072 30 40 BDEB N#CCC(=O)c1ccc(-n2ccnc2)cc1 82373667 KEAYDJCEPVIPJT-UHFFFAOYSA-N 211.224 1.969 30 40 BDEB COc1ccc(COC[C@H]2CO2)cc1F 95096204 XPKMZEIUASIGBH-VIFPVBQESA-N 212.220 1.750 30 40 BDEB COc1ccc(C[C@@H](N)C#N)cc1Cl 95096685 SUKWRERXCDTVFN-MRVPVSSYSA-N 210.664 1.742 30 40 BDEB CC(C)(O)C#Cc1ccc(C=NO)cc1 254496428 YWARVELZTLHCRL-UHFFFAOYSA-N 203.241 1.617 30 40 BDEB N#Cc1c[nH]ccc1=Nc1ccc(O)c(O)c1 685937669 NFLFBKMNZZUXRD-UHFFFAOYSA-N 227.223 1.530 30 40 BDEB C[C@H](C#N)N1CCC(NC2CCCC2)CC1 97086121 FCSKWCJFLGNNKV-LLVKDONJSA-N 221.348 1.895 30 40 BDEB COC(=O)/C(C#N)=N\Nc1ccccc1F 17201369 RGEXUIGJJIGQSM-ZROIWOOFSA-N 221.191 1.290 30 40 BDEB COC[C@H](C)NC(=O)Nc1ccc(C#N)cc1 32779395 BKHFWDIHNPPTMG-VIFPVBQESA-N 233.271 1.715 30 40 BDEB COC(=O)C(=C\N(C)C)/N=C/c1ccccc1 100926111 MHRRZUYXNALEQN-LSBMZBKTSA-N 232.283 1.682 30 40 BDEB C#CCN1CCOc2ccc(OC)cc21 75955161 PQNIGCALIZIAND-UHFFFAOYSA-N 203.241 1.527 30 40 BDEB N#CCCN1CCn2c1nc1ccccc12 1820148 KAVOXZSLYSZGMY-UHFFFAOYSA-N 212.256 1.770 30 40 BDEB N#CCNC(=O)CCc1ccccc1Cl 71185075 JBKSJUABKUVAHB-UHFFFAOYSA-N 222.675 1.912 30 40 BDEB CC(=O)C#CC(C)(C)NC(=O)OC(C)(C)C 199832352 LPKPSUOEPVMCSD-UHFFFAOYSA-N 225.288 1.882 30 40 BDEB N#Cc1ccc(C(N)=O)c(Br)c1 199752350 VOTKOXRXLFPVSM-UHFFFAOYSA-N 225.045 1.420 30 40 BDEB C[C@@H]1[C@H](CO)CCCN1c1ccc(C#N)nc1 591200697 CYYJSTNWWSOFBJ-MNOVXSKESA-N 231.299 1.550 30 40 BDEB CC[C@H]1CCCCN1CC(=O)NCCC#N 58368201 GWOLBJMACWDUAP-NSHDSACASA-N 223.320 1.281 30 40 BDEB COc1cccc(C(=O)/C=C\N(C)C)c1 101007330 QBMMITATXZJWDG-FPLPWBNLSA-N 205.257 1.953 30 40 BDEB CCOC(=O)/C(C)=N/Nc1ccc(Cl)nn1 153012 JOVFXFVDIBNVDU-IZZDOVSWSA-N 242.666 1.481 30 40 BDEB N/C(=N/O)c1nsc(Nc2ccccc2)n1 17206900 LLSNNNHGMMFZSI-UHFFFAOYSA-N 235.272 1.376 30 40 BDEB CC(=O)C(=NNc1ccccc1C)C(C)=O 127141 KZEOCNMIINEHBJ-UHFFFAOYSA-N 218.256 1.941 30 40 BDEB O=C1C=C(C(Cl)(Cl)Cl)OC(=O)C1 1597005 TXMTZIHJRPOXGQ-UHFFFAOYSA-N 229.446 1.757 30 40 BDEB O=[N+]([O-])c1ccccc1/C(Cl)=N/O 4716328 SQHJGNRLAWHRNE-CLFYSBASSA-N 200.581 1.969 30 40 BDEB Cc1nnc(S)n1/N=C/c1cccs1 6816725 CIZBVSWSTJITOA-WEVVVXLNSA-N 224.314 1.819 30 40 BDEB C[C@@H]1CN(C)[C@H](C)c2cc(/C=N/CCO)[nH]c21 5355546 VANJHXWVRNXXCT-UKPKIQPSSA-N 235.331 1.536 30 40 BDEB CC(=O)O[C@H]1CC[C@@H]2O[C@@H]2CC[C@H]1OC(C)=O 4656275 DDOPOVHQTMCWBV-BKUVIOGVSA-N 242.271 1.191 30 40 BDEB CC(C)(C=O)C(=O)OCc1ccccc1 38325382 GHICDGZYOXICST-UHFFFAOYSA-N 206.241 1.955 30 40 BDEB CC(C)=C1C(=O)CN(c2ccccc2)C1=O 217440486 VIGAIWNIPAYKQE-UHFFFAOYSA-N 215.252 1.939 30 40 BDEB COc1cc(C#N)cc(N/C=N\O)c1O 85412467 JQRPZWDPFWKXTI-UHFFFAOYSA-N 207.189 1.102 30 40 BDEB COc1ccc(NC(=O)C(C)(C)OC)c(C#N)c1 225789433 IZJHCNYZDQXAOZ-UHFFFAOYSA-N 248.282 1.930 30 40 BDEB C=CCNc1nn(-c2ccccc2F)nc1C#N 256048563 UKTXMTGJMFHKBW-UHFFFAOYSA-N 243.245 1.876 30 40 BDEB CC1=NN(c2ccccc2)C(=O)/C1=N/O 100071947 JHTUXIJDZXONIE-FMIVXFBMSA-N 203.201 1.239 30 40 BDEB CCCN1C(=O)/C(=N\N)c2ccccc21 100180593 ZEDJVEJVFZMZLG-RAXLEYEMSA-N 203.245 1.106 30 40 BDEB in-vitro N#Cc1ccc(CNC(=O)N2CCOCC2)cc1 158077 ZXWAHHRBFVCEAR-UHFFFAOYSA-N 245.282 1.100 30 40 BDEB N#Cc1c(F)cccc1N1CCNCC1 21949817 YTXMIHGQCNDLOD-UHFFFAOYSA-N 205.236 1.107 30 40 BDEB in-vitro CONC(=O)c1c(C)oc(-n2cccc2)c1C#N 25824302 PUPNCEGSSQKIKK-UHFFFAOYSA-N 245.238 1.542 30 40 BDEB C=CCN1CCC[C@H](Cn2cncn2)C1 69663273 AFPGUSRUCSGPHX-NSHDSACASA-N 206.293 1.176 30 40 BDEB N#Cc1ccc(C(=O)N[C@@H]2CCSC2=O)cc1 4060034 WCXCDJUGMRVFTP-SNVBAGLBSA-N 246.291 1.320 30 40 BDEB C[C@H](C1CC1)N(CCC#N)C(=O)N(C)C 96007670 TWHHABRSVPMMNE-SECBINFHSA-N 209.293 1.682 30 40 BDEB CCN(CC)c1ccc(/C(N)=N/O)cc1 19865639 SLEXXGNIJIOVBG-UHFFFAOYSA-N 207.277 1.627 30 40 BDEB CC#CCNc1c(C)cccc1C(N)=O 97034872 IMPPWRVAPVCVLP-UHFFFAOYSA-N 202.257 1.529 30 40 BDEB N/C(Cc1c(F)cc(F)cc1F)=N\O 75932099 ZPWKXGQMDGGEEJ-UHFFFAOYSA-N 204.151 1.393 30 40 BDEB CC(=O)O/N=C/c1ccc2c(c1)CCCO2 98063973 RYEZKONYIVQMMS-MDWZMJQESA-N 219.240 1.909 30 40 BDEB N#CCn1cc(-c2ccccc2)[n+]2c1CCC2 536961 JGXPPPUHXZSLOO-UHFFFAOYSA-N 224.287 1.912 30 40 BDEB COc1cc2c(cc1OC)/C(=N/O)CC2 41215664 HSOBEIMRWGKGGG-FMIVXFBMSA-N 207.229 1.828 30 40 BDEB C/C(=N\NC(N)=S)[C@H]1OCCc2ccccc21 4962686 GQNZGLSYIQELPG-GYBQTFJISA-N 249.339 1.510 30 40 BDEB N#Cc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 2731823 YIALWNWWJOVCJG-VHSXEESVSA-N 234.280 1.346 30 40 BDEB CC(=O)C1=C(O)C(=O)O[C@@H]1c1ccc(F)cc1 18165314 QOYXNQBPUVQZKY-LLVKDONJSA-N 236.198 1.825 30 40 BDEB COCCN(CC#N)Cc1cccs1 45915155 YWZPSKQQEASSQG-UHFFFAOYSA-N 210.302 1.720 30 40 BDEB Cc1n[nH]c(=O)nc1NN=C1CCC(C)CC1 3947152 BJVNBPFGOIOBHG-UHFFFAOYSA-N 235.291 1.451 30 40 BDEB Cc1nc(C)c(C#N)c(N)c1Br 20470143 NQAJENKMAFKHIC-UHFFFAOYSA-N 226.077 1.915 30 40 BDEB C#CCCN(C)[C@H](C)Cc1cccnc1 22066118 BARYOSPPJCHJAO-GFCCVEGCSA-N 202.301 1.968 30 40 BDEB in-vitro N#Cc1c(N)nc(O)nc1-c1cccs1 39379125 NTPQBMKYZYDBOB-UHFFFAOYSA-N 218.241 1.365 30 40 BDEB C=CCNC(=O)c1ccc2c(c1)ncn2C 74705391 NWHKTKFRBNBLHZ-UHFFFAOYSA-N 215.256 1.489 30 40 BDEB CCOC[C@]1(C#N)CC[C@H](S(=O)(=O)CC)C1 217945431 HNMVXSGKNXRPBI-WDEREUQCSA-N 245.344 1.520 30 40 BDEB N#Cc1c(N)nc(S)nc1-c1ccco1 39379126 LVVYCNFUQMTJQD-UHFFFAOYSA-N 218.241 1.479 30 40 BDEB CCCn1ncc(C#CC(=O)OC)c1C 72339667 MQPNDAOSTSEQIR-UHFFFAOYSA-N 206.245 1.126 30 40 BDEB N#CCC1(O)CN(Cc2ccsc2)C1 225566939 QKYNILYYEWVGDC-UHFFFAOYSA-N 208.286 1.208 30 40 BDEB N#C[C@@H]1CNC[C@@H]1c1ccc(Br)o1 238013082 DYOLVNIOYMTSKS-RQJHMYQMSA-N 241.088 1.869 30 40 BDEB COCCNC(=O)Nc1ccc(C#N)cc1 32779377 ISCXBQVSAACTSF-UHFFFAOYSA-N 219.244 1.326 30 40 BDEB CN(CC1(O)CCC1)c1ccc(C#N)cc1 390833120 CKBXPLFDMNPCOY-UHFFFAOYSA-N 216.284 1.909 30 40 BDEB C=CCCC(=O)NC1CN(c2ccccn2)C1 1888842775 XCYCPFUVPMBJRJ-UHFFFAOYSA-N 231.299 1.353 30 40 BDEB N=c1sccn1/N=C\c1cccnc1 11525671 SKJUNZVKIMNACK-KQNYGKNYSA-N 204.258 1.306 30 40 BDEB N#CCN(CC#N)C(=S)Nc1ccccc1 16489774 GVXDJUGFNYNPKX-UHFFFAOYSA-N 230.296 1.733 30 40 BDEB N#Cc1cnn(-c2ccc(F)cc2F)c1N 20078722 UHDLKGNUBWFTBK-UHFFFAOYSA-N 220.182 1.604 30 40 BDEB in-vitro C#CC(C)(C)NC(=O)c1ccccc1OC 141786 DYWSRTILTFQPCX-UHFFFAOYSA-N 217.268 1.837 30 40 BDEB C=CCN(CC=C)c1ncnc2n[nH]cc12 4430284 RKFLNKQVBMUOAX-UHFFFAOYSA-N 215.260 1.531 30 40 BDEB Cc1ccc(/C=N/C(=N)N[N+](=O)[O-])cc1 6922755 OJUYXAXUHYNRDV-IZZDOVSWSA-N 206.205 1.130 30 40 BDEB CN(CCO)/N=N\c1ccccc1C#N 104154629 NYZRMBJPWDMMMO-SEYXRHQNSA-N 204.233 1.481 30 40 BDEB N#Cc1cnc(NCc2ccco2)nc1 3133882 RPTICSGIUZELIC-UHFFFAOYSA-N 200.201 1.553 30 40 BDEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\C(N)=O 100366743 CLECQSUTSRPRMN-PPSQRDDLSA-N 207.273 1.423 30 40 BDEB N#CCN(C(=O)c1cccc(F)c1)C1CC1 57498988 XIAKZWSITAYZSK-UHFFFAOYSA-N 218.231 1.954 30 40 BDEB CC(C)(C)OC(=O)N[C@H]1C=CC(=O)CC1 38325461 QGAMBGGFAOFTCM-QMMMGPOBSA-N 211.261 1.799 30 40 BDEB C#CCOc1c(CC=C)cc(CO)cc1OC 409110369 VJEFERJRHOKCJH-UHFFFAOYSA-N 232.279 1.928 30 40 BDEB C[C@@H]1CCCC[C@]12NC(=O)N(CCC#N)C2=O 7975618 XECMBQJREKNTNY-SKDRFNHKSA-N 235.287 1.401 30 40 BDEB N#Cc1nccn1Cc1cccc([N+](=O)[O-])c1 94939822 LKCGXHKTXNRIGZ-UHFFFAOYSA-N 228.211 1.711 30 40 BDEB N#CCN(CC#N)C(=O)c1cc2ccccc2o1 60859809 JABYTRKEVKZBNJ-UHFFFAOYSA-N 239.234 1.922 30 40 BDEB Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(C#N)C=O)cc1 217984425 XYFBLLBNKIJAJS-NWDGAFQWSA-N 249.291 1.250 30 40 BDEB N#Cc1ccccc1Cn1cncc1C=O 89202847 ONFSAVPJNBBHDP-UHFFFAOYSA-N 211.224 1.616 30 40 BDEB CC(C)(C)OC(=O)N1CCNC[C@@]1(C)C#N 725239028 AGUJHPCBSXOCJG-LLVKDONJSA-N 225.292 1.109 30 40 BDEB COC(=O)[C@@H]1C(OC)=CC(=O)[C@H]2CCCC[C@H]21 16916259 MGBQQBHMGPBISH-SBMIAAHKSA-N 238.283 1.695 30 40 BDEB C#CCNC(=O)[C@H](C)Oc1cccc(Cl)c1 21903244 RLQHRMQOCOVEGM-VIFPVBQESA-N 237.686 1.857 30 40 BDEB C=CCc1cc(CO)cc(OC)c1OC 409110240 ADRGJXXRVDDTIB-UHFFFAOYSA-N 208.257 1.925 30 40 BDEB C[C@H]1CN(c2cc(C#N)ccn2)C[C@@H](C)O1 19429292 QTCPUKWQBZDGOK-AOOOYVTPSA-N 217.272 1.567 30 40 BDEB CN(C)C1=CC(=O)c2ccccc2[C@H](O)N1C 490654 PSMUGLPYBCQUNS-ZDUSSCGKSA-N 232.283 1.209 30 40 BDEB biogenic CCOC(=O)CC[C@H](C#N)C(=O)OCC 1733610 CFYXWCUNWACGLA-MRVPVSSYSA-N 213.233 1.033 30 40 BDEB C=C(C)CN1CCN(c2ncccn2)CC1 48343580 FTCYNCVGUZCCOF-UHFFFAOYSA-N 218.304 1.175 30 40 BDEB N#CCn1cnc2cc(Cl)ccc2c1=O 17735062 GIKKPTUZDYCFOK-UHFFFAOYSA-N 219.631 1.573 30 40 BDEB CCOC(=O)C#Cc1ccc([N+](=O)[O-])cc1 4128019 VOFGHYIUFUAZQO-UHFFFAOYSA-N 219.196 1.509 30 40 BDEB O=C(O)C(F)(C(F)(F)F)C(F)(F)F 5112640 YJDMCDWHXOSSHI-UHFFFAOYSA-N 214.036 1.904 30 40 BDEB CS[C@@H](C)CCN/C(N)=N/C[C@@H]1CCCO1 65503011 NLAJHTVJBGMMOL-UWVGGRQHSA-N 245.392 1.211 30 40 BDEB N/C(=N\CCC1CCC1)N1CCSCC1 97013739 FITUOGXFEXZEIB-UHFFFAOYSA-N 227.377 1.540 30 40 BDEB N#Cc1cc2c(N)ncnc2nc1N1CCCC1 31861557 SEBLPEDGWOYJLM-UHFFFAOYSA-N 240.270 1.079 30 40 BDEB N#Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1 75946837 GVHMWTGTAGUXGY-UHFFFAOYSA-N 236.234 1.585 30 40 BDEB Nc1ccc(S(=O)(=O)OCC2CC2)cc1 20155416 BHHJVZXJAAPBBV-UHFFFAOYSA-N 227.285 1.384 30 40 BDEB Cc1ccc(S(=O)(=O)CCCC#N)nc1 97097933 OHGAMFOGPYBSKY-UHFFFAOYSA-N 224.285 1.468 30 40 BDEB CC(=O)[C@H]1CCN(c2cc(C#N)ccn2)C1 575608021 XPVQDSDHQHBDPB-NSHDSACASA-N 215.256 1.369 30 40 BDEB C=CCCS(=O)(=O)NCc1ccncc1 95981556 VFUCQDUZVLFEDE-UHFFFAOYSA-N 226.301 1.077 30 40 BDEB N#CCS(=O)(=O)c1ccc(Cl)s1 17170234 MFDLCXWBGMHWGL-UHFFFAOYSA-N 221.690 1.699 30 40 BDEB CCN(CC)C(=O)CO/N=C/c1ccccc1 6139124 WQWAINWBPDYIFB-GXDHUFHOSA-N 234.299 1.906 30 40 BDEB CCOCCCNc1ncccc1C#N 19797693 GGTOKCVXEUMTFG-UHFFFAOYSA-N 205.261 1.792 30 40 BDEB Cc1cc(O)c(/C=N/c2ccccn2)c(=O)o1 3241741 QOTRSSNFSSWZCT-VGOFMYFVSA-N 230.223 1.799 30 40 BDEB CC(=O)/C(=N/O)C(=O)OCc1ccccc1 104063297 NUEOCDPXZSQJMD-BENRWUELSA-N 221.212 1.149 30 40 BDEB C#CCNC(=O)COc1ccc(Cl)cc1 12581219 NBQSJWOHAIJVKM-UHFFFAOYSA-N 223.659 1.468 30 40 BDEB CC1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1 7016452 XYTSVFMLANIIGG-CQSZACIVSA-N 249.358 1.527 30 40 BDEB O=C(O)/C=N/Nc1nc2ccccc2o1 72370090 QTIFGZNCHKRBNK-BJMVGYQFSA-N 205.173 1.310 30 40 BDEB N#Cc1ncc(C(=O)O)cc1Br 95218366 XIOGHYWEVRVBRF-UHFFFAOYSA-N 227.017 1.414 30 40 BDEB in-vitro C[C@H]1C[C@H]1C(=O)OCc1ccnc(C#N)c1 75104121 PGODHTFBUHQQQP-GZMMTYOYSA-N 216.240 1.652 30 40 BDEB COC1=C[C@H](/C=N/O)[C@@](Cl)(OC)C=C1 307734944 PTRFXBFONBCLFF-WOIMXHLHSA-N 217.652 1.744 30 40 BDEB C/C(=N/NC(N)=S)c1cc(C)ccc1C 33281907 JRCKNYHGGTWHPO-LCYFTJDESA-N 221.329 1.861 30 40 BDEB O=CCc1ccncc1Br 141510521 JQYGWMOKUBAWCK-UHFFFAOYSA-N 200.035 1.586 30 40 BDEB CC(C)(C)OC(=O)N1[C@H](C=O)CC[C@@H]1C=O 252479480 BGDNMZXNMFWVHQ-DTORHVGOSA-N 227.260 1.152 30 40 BDEB CCOC(=O)[C@@H](C#N)C(=O)c1ccccc1 333887 CXMQFPHQYBORTB-JTQLQIEISA-N 217.224 1.572 30 40 BDEB N#CC1(COCc2ccccc2)COC1 238850648 CHVSCDOGMOMFEO-UHFFFAOYSA-N 203.241 1.743 30 40 BDEB C=C1CCN(c2ccc([N+](=O)[O-])cc2)C1=O 5373141 VWTCSTOQBLMVNB-UHFFFAOYSA-N 218.212 1.888 30 40 BDEB CC(=O)C1=C(C)O[C@]2(O)c3ccccc3C[C@]12O 4551428 QKHMUNCINCWECS-UONOGXRCSA-N 246.262 1.012 30 40 BDEB CC(C)(O)CNc1cccc(F)c1C#N 37692342 FUDHKGJYEGLJBA-UHFFFAOYSA-N 208.236 1.880 30 40 BDEB CCN(CC)CC(=O)N[C@](C)(C#N)C1CC1 48342084 JJGQFOOLZUXTAC-GFCCVEGCSA-N 223.320 1.137 30 40 BDEB C=CCn1c(SCC(N)=O)nc2ccccc21 4485676 LSEIFNFIZUFSSD-UHFFFAOYSA-N 247.323 1.800 30 40 BDEB O=C(O)[C@@H]1CC=CC[C@H]1/C(O)=N/c1ncn[nH]1 35074032 MQTDUWUYHTUVJA-RNFRBKRXSA-N 236.231 1.060 30 40 BDEB CCOC(=O)CCOc1ccccc1C#N 36671007 NJOQUFMMJGCIOL-UHFFFAOYSA-N 219.240 1.890 30 40 BDEB C=CCNC(=O)c1cc(C)nc(N2CCCC2)n1 72239894 AWOLQIWRDCIDQM-UHFFFAOYSA-N 246.314 1.301 30 40 BDEB Cc1cc(/C=N/O)cnc1N1CCCC1 72222426 PILKCWJADUPFPV-MDWZMJQESA-N 205.261 1.798 30 40 BDEB CC#CCN(CC(=O)N(C)C)c1ccccc1 72494505 XAYJXSFAJBDXIJ-UHFFFAOYSA-N 230.311 1.605 30 40 BDEB CC1(C)OB(c2cccc3nccn23)OC1(C)C 228595552 LEMWSAOKIMQURB-UHFFFAOYSA-N 244.103 1.634 30 40 BDEB O=CC1CN(C(=O)OCc2ccccc2)C1 258560609 RNLJBLXJVHYAEA-UHFFFAOYSA-N 219.240 1.454 30 40 BDEB C/N=C(/NCCOc1ccccc1)N1CCCC1 72270944 CMRNRGQKPKPTOF-UHFFFAOYSA-N 247.342 1.737 30 40 BDEB NC(=S)N/N=C1/CCC[C@H](C(F)(F)F)C1 6361458 SOAURHMELIEDKY-LPLAUNSBSA-N 239.266 1.928 30 40 BDEB CCOC(=O)c1c(N)sc(C#N)c1C 34364218 CTHOBBRGWQVVGK-UHFFFAOYSA-N 210.258 1.687 30 40 BDEB C=C(C)C[C@@H](CO)NC(=O)OC(C)(C)C 118183987 OCJXNJVRQVFDHA-VIFPVBQESA-N 215.293 1.838 30 40 BDEB C[C@H]1CN(c2ncccc2C#N)C[C@@H](C)O1 18191989 JHOOREKBBDZUBQ-AOOOYVTPSA-N 217.272 1.567 30 40 BDEB COn1c(SCC#N)nc2ccccc2c1=O 2413381 SGCSUMOPZPJXPN-UHFFFAOYSA-N 247.279 1.071 30 40 BDEB CCC(C)(C)[C@@H]1CCCN1CC(=O)NCC#N 84721034 XLHFTNWQDUCXED-NSHDSACASA-N 237.347 1.527 30 40 BDEB CC#CCN1C(=O)c2ccc(F)cc2C1=O 98018488 XHCDGPGPKQTDEI-UHFFFAOYSA-N 217.199 1.445 30 40 BDEB N#CCn1cc(C#N)c(Br)n1 218307215 OWIUSHPGCHMHNX-UHFFFAOYSA-N 211.022 1.041 30 40 BDEB C#Cc1cccc(NC(=O)N2CCO[C@@H](C)C2)c1 40526892 VDICFUUPEXCNTQ-NSHDSACASA-N 244.294 1.921 30 40 BDEB CC(C)Oc1ncc(C(=O)O)cc1C#N 95803743 VJNXIXYJXKCOIA-UHFFFAOYSA-N 206.201 1.439 30 40 BDEB COc1cc(CC#N)c(CC#N)cc1OC 493816 ZOEPFMHUJANJRN-UHFFFAOYSA-N 216.240 1.836 30 40 BDEB in-vitro C#CCN[C@@H](C(=O)O)c1c(C)cc(C)cc1C 51963487 IJQUDRXSRWPJAI-CYBMUJFWSA-N 231.295 1.960 30 40 BDEB biogenic COc1ccc(C)cc1Cn1cnc(C#N)n1 23184866 KPIKBQRTQOGQAJ-UHFFFAOYSA-N 228.255 1.515 30 40 BDEB C#CCNC(=O)Nc1ccc(OC)cc1 12985312 LRJQEXLXYAUCPX-UHFFFAOYSA-N 204.229 1.450 30 40 BDEB NC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1 15018463 MFKJKDJNFMUPQU-WYAOVLDQSA-N 240.244 1.020 30 40 BDEB C[C@H]1CCCC[C@]12NC(=O)N(CCC#N)C2=O 7975623 XECMBQJREKNTNY-CABZTGNLSA-N 235.287 1.401 30 40 BDEB C=CCCCN[C@H]1CCCC[C@H]1C(N)=O 97103584 RWOBILCJWKXNDD-MNOVXSKESA-N 210.321 1.586 30 40 BDEB C[C@H]1Cc2ccccc2N1CC(=O)NCCC#N 9220405 JFIGMWKSGJXUNA-NSHDSACASA-N 243.310 1.467 30 40 BDEB COC(=O)CN(CC#N)C[C@H]1CCCC[C@H]1C 97108460 AGQYMEBZTFSOQR-VXGBXAGGSA-N 238.331 1.811 30 40 BDEB Cc1ccc(N2C(=O)N(CC#N)C(=O)[C@H]2C)cc1 9495120 YQOSILQATZGLIX-SNVBAGLBSA-N 243.266 1.676 30 40 BDEB CN(C(=O)[C@H]1CCCOC1)c1ncccc1C#N 97085600 HVLKHRCTLXZATK-NSHDSACASA-N 245.282 1.343 30 40 BDEB C[C@H]1C[C@H](Cn2ccn3ncc(C#N)c23)CCO1 329160772 DWNAXQMLQFBGMR-WDEREUQCSA-N 244.298 1.823 30 40 BDEB C=CCNC(=O)[C@H]1CCc2ccccc2O1 60297962 WJFBXTIGAJDOKS-GFCCVEGCSA-N 217.268 1.682 30 40 BDEB CCOc1cc(/C=N\O)ccc1OCC#N 13747101 HTCXHEGUUZQKRX-JYRVWZFOSA-N 220.228 1.796 30 40 BDEB CC(/C=C/c1ccc(C)cc1)=N\NC(=N)N 4760431 LUFUZJNMIFRAAE-GQPSQLHCSA-N 216.288 1.867 30 40 BDEB CNC(=O)O/N=C(\C)c1ccccc1OC 4963928 NDEUCDOGXUCOEU-MDWZMJQESA-N 222.244 1.775 30 40 BDEB C=CCOc1ccc(CNC[C@H](C)O)cc1 8498011 FWTCWOAESKFLFN-NSHDSACASA-N 221.300 1.722 30 40 BDEB O=C1/C(=N\O)SC(=S)N1C1CCCCC1 104345305 VHEXEQZQCAVWGS-JXMROGBWSA-N 244.341 1.967 30 40 BDEB C#CCNC(=O)NCc1ccccc1CC 72294038 OELRXCGDZCCERG-UHFFFAOYSA-N 216.284 1.681 30 40 BDEB N#CC1(C(=O)N2CCOc3ccccc32)CC1 225992126 MGQJKTFTOPCWGZ-UHFFFAOYSA-N 228.251 1.716 30 40 BDEB N#C[C@@H](NC(=O)c1ccco1)c1cccnc1 49820651 NKVYYZZBHCFAOU-SNVBAGLBSA-N 227.223 1.669 30 40 BDEB CC(=O)Oc1ccc(/C=N/N=C(/N)S)cc1 5858437 HXHAFRUWSWYKSH-WUXMJOGZSA-N 237.284 1.190 30 40 BDEB C=C1CN(C(=O)OC(C)(C)C)CC[C@@H]1O 238112327 OCLNDODUSKEADM-VIFPVBQESA-N 213.277 1.544 30 40 BDEB CN(CC#N)/N=N/c1ccc(C(N)=O)cc1 18043723 RSJGJZFAAWYSMS-BUHFOSPRSA-N 217.232 1.240 30 40 BDEB N#Cc1cccc(CN2CCC(C(N)=O)CC2)c1 19483225 NLZHGGFYAXCENM-UHFFFAOYSA-N 243.310 1.256 30 40 BDEB Cc1nnc(NC2CCC(O)CC2)c(C#N)c1C 40490467 LNDMKBUPLHUPHS-UHFFFAOYSA-N 246.314 1.681 30 40 BDEB CC(=O)OCC(=O)Nc1ccc(C#N)cc1 2645016 GWBLORFLRMNHDC-UHFFFAOYSA-N 218.212 1.060 30 40 BDEB CCC[C@H]1NC(=S)NC(C)=C1C(C)=O 2491312 JWDIVTBTLNMKFA-MRVPVSSYSA-N 212.318 1.496 30 40 BDEB CC/C=N/Nc1cnnc(O)c1Cl 8652396 QXIOESBSAAZTFA-YCRREMRBSA-N 200.629 1.643 30 40 BDEB N#Cc1ccc(F)c(CN2CCC[C@H](O)C2)c1 29597176 OCTSDSPHMDNBKT-LBPRGKRZSA-N 234.274 1.654 30 40 BDEB C#CCOC(=O)CN1C(=C)c2ccccc2C1=O 49005720 YMJNPAWQQJHPQK-UHFFFAOYSA-N 241.246 1.290 30 40 BDEB C#CCCCc1nc2ccccc2c(=O)n1N 4114508 HDWOHNGEACXLBZ-UHFFFAOYSA-N 227.267 1.066 30 40 BDEB CSc1n[nH]c(NC2=CC(=O)CCC2)n1 6498585 ZZFJGCBICTWSCI-UHFFFAOYSA-N 224.289 1.575 30 40 BDEB C[C@H](CC#N)N1CCC(CCN(C)C)CC1 68613225 JHOJATFEKHYMDE-GFCCVEGCSA-N 223.364 1.952 30 40 BDEB Cc1cccc2cc(C#N)c(NCCN)nc12 35316194 HPTNXYAPBOTVGS-UHFFFAOYSA-N 226.283 1.786 30 40 BDEB COc1cccc(C2=NO[C@H](C#N)C2)c1 217835955 YROLXYDAODKIDI-JTQLQIEISA-N 202.213 1.712 30 40 BDEB CC(C)CNC(=S)N/N=C\c1ccncc1 33488796 GWYHBBSOKQEKRU-ZSOIEALJSA-N 236.344 1.536 30 40 BDEB Nc1ccc(/C=C2\C(=O)C3CCN2CC3)cc1 39983186 HFTFDDLCBBJBSZ-UKTHLTGXSA-N 228.295 1.904 30 40 BDEB COc1ccc(Cn2ncc(C#N)c2N)cc1 225111339 BFVDVMHQZMAVOU-UHFFFAOYSA-N 228.255 1.394 30 40 BDEB CCOC(C)(C)CN=C(N(C)C)N(C)C 187142491 RIGZXPZLNSNKOO-UHFFFAOYSA-N 215.341 1.281 30 40 BDEB N#Cc1cccnc1N1CC(Cn2ccnc2)C1 1889089329 TUSHEYCWYAFLKU-UHFFFAOYSA-N 239.282 1.286 30 40 BDEB CCOC(=O)[C@]1(C)O[C@@]12C[C@@H](C)N(C)C[C@@H]2C 13786509 NUSPFIPXZQKSOH-JULQROHOSA-N 241.331 1.437 30 40 BDEB COc1ccc(/C(C)=N\NC(N)=S)cc1 15224175 JPXKIPVPEBSPLT-GHXNOFRVSA-N 223.301 1.252 30 40 BDEB C=C1C[C@H](C(=O)OCC)[C@H](C(=O)OCC)C1 16036137 VRFHDEASKDWEHW-AOOOYVTPSA-N 226.272 1.695 30 40 BDEB C/N=C(\N)NCC(C)(C)c1ccccc1F 69350367 FKPXLICMALOCEG-UHFFFAOYSA-N 223.295 1.637 30 40 BDEB O=C(C[n+]1ccccc1)c1ccc(O)c(O)c1 1685914 WHVFPQYXJQZEFV-UHFFFAOYSA-O 230.243 1.268 30 40 BDEB C=CCN1C(=O)[C@H]2CC=C(C)C[C@H]2C1=O 4804873 KJIUXRIHBJRJEP-VHSXEESVSA-N 205.257 1.514 30 40 BDEB C#CCNC(=O)[C@H]1Cc2cc(Cl)ccc2O1 22762588 DMGRTDUKPANKKZ-LLVKDONJSA-N 235.670 1.393 30 40 BDEB N#CCOC(=O)Cc1cnn(-c2ccccc2)c1 23343997 FSQTWKXNECOKJH-UHFFFAOYSA-N 241.250 1.482 30 40 BDEB COc1ccc(-c2nc(C/C(N)=N\O)co2)cc1 12760860 ICAPHUCFFSDVRU-UHFFFAOYSA-N 247.254 1.639 30 40 BDEB N#CCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 61991206 ACXNYGJPWCYWMB-NEPJUHHUSA-N 243.310 1.181 30 40 BDEB COC(=O)[C@@H]1O[C@@]1(C)c1cccc(OC)c1 84324284 VXYMGURRBMZDTQ-JQWIXIFHSA-N 222.240 1.482 30 40 BDEB CC(=O)O/N=C(Cl)/C(Cl)=N/OC(C)=O 73337406 KIGDWMWQZPZZOW-OZDSWYPASA-N 241.030 1.217 30 40 BDEB N/C(=N/O)c1cc(Cl)cc(Cl)c1N 4280808 FLULAACGFNPBKZ-UHFFFAOYSA-N 220.059 1.670 30 40 BDEB C/N=C(/N[C@H]1C[C@@H]1C)N1CCC(C)CC1 73461201 LDEJWQDVKZDZDJ-QWRGUYRKSA-N 209.337 1.702 30 40 BDEB O=C(NC[C@H]1CO1)c1cccc(F)c1F 95096901 IDDAQSCQBZQKKG-LURJTMIESA-N 213.183 1.093 30 40 BDEB COCCn1cc(Br)c(C#N)n1 96524380 JVJBGWWCOCPELC-UHFFFAOYSA-N 230.065 1.164 30 40 BDEB Cc1cccc(CN2CCN(CC#N)CC2)c1C 92936252 CQFQZAQJDKBEKP-UHFFFAOYSA-N 243.354 1.945 30 40 BDEB O=[N+]([O-])c1cccc(/C=N/N2CCOCC2)c1 3159468 VPEZRWQQRRMTTH-FMIVXFBMSA-N 235.243 1.261 30 40 BDEB N#CC1(C#N)[C@H]2C=C[C@@H](CC2)C1(C#N)C#N 100135760 GFDRDNGZQZLSRI-UWVGGRQHSA-N 208.224 1.650 30 40 BDEB OCCN/N=C/c1cc(Cl)cc(Cl)c1O 4300035 OMTIMYCPJOSFDR-WLRTZDKTSA-N 249.097 1.615 30 40 BDEB Cc1cc(N(C)C[C@@H](C)C#N)n2ncnc2n1 47952490 NYDYDQVUKQLVRV-QMMMGPOBSA-N 230.275 1.029 30 40 BDEB CC#CCN1CCCC[C@H]1c1nc[nH]n1 97055838 NUUDCICYPKCACU-JTQLQIEISA-N 204.277 1.355 30 40 BDEB C[C@H]1CO[C@H](C#N)CN1Cc1ccccc1 75110741 VRTSOOQJIPJZTJ-WCQYABFASA-N 216.284 1.799 30 40 BDEB in-vitro C[C@H]1CN(Cc2ccccc2)CCN1CC#N 76803063 CURZHJBQZBFQGZ-ZDUSSCGKSA-N 229.327 1.716 30 40 BDEB N/C(=N/O)c1c(Cl)cccc1[N+](=O)[O-] 199758866 RYAHULABZHUYEM-UHFFFAOYSA-N 215.596 1.343 30 40 BDEB COC(=O)[C@H]1O[C@]1(C)CCc1ccccc1 84324303 ZMTKMQODUMLHMJ-DGCLKSJQSA-N 220.268 1.950 30 40 BDEB C#CCNC(=O)c1ccn(C2CCCC2)n1 95096765 UPQNVOSQIJKNGG-UHFFFAOYSA-N 217.272 1.361 30 40 BDEB CN(CC1CCC1)c1nccc(C#N)n1 231900777 WMJZPEOMROUEDI-UHFFFAOYSA-N 202.261 1.585 30 40 BDEB C[N+](C)(C)c1ccc2c(c1)CCC/C2=N/N 17106630 FDLBKJYZNRTYHF-SQFISAMPSA-N 218.324 1.882 30 40 BDEB CC1=N/C(=C/c2ccc(C#N)cc2)C(=O)O1 1624774 NHXUQWNMPAHIRM-IZZDOVSWSA-N 212.208 1.874 30 40 BDEB N#Cc1c(CN2CCOCC2)cn2ccccc12 25423800 FCFBYVZBPARDJN-UHFFFAOYSA-N 241.294 1.643 30 40 BDEB N#CC(C#N)C(C#N)(C#N)[C@H]1CCCCC1=O 69922 HVJYEOWROHMUMJ-JTQLQIEISA-N 226.239 1.443 30 40 BDEB N#CCN1CCN(C(=O)CC2=CCCCC2)CC1 73099433 WDMMBABYHIUBFQ-UHFFFAOYSA-N 247.342 1.545 30 40 BDEB COc1cc(C#N)ccc1OCc1nc(C)no1 20253682 ZPVXQKYCMOPPEE-UHFFFAOYSA-N 245.238 1.837 30 40 BDEB C=CCNC(=O)[C@H](C)NC1CCC(C)CC1 20316958 LHQGOZMVTGOAKG-CXQJBGSLSA-N 224.348 1.845 30 40 BDEB C#CCn1c(=O)n(C(C)C)c(=O)c2sccc21 32095311 RCZOXJFDFOKZFJ-UHFFFAOYSA-N 248.307 1.439 30 40 BDEB NC(=S)N/N=C(\c1cccs1)C1CC1 4804495 QLMDPXBCWHQVJF-FLIBITNWSA-N 225.342 1.695 30 40 BDEB CCOC(=O)[C@H](C#N)C(=O)c1cccc(C)c1 103704099 XBNODEGBSQEXBY-LLVKDONJSA-N 231.251 1.881 30 40 BDEB N#Cc1ccccc1-c1ccc(C(N)=O)o1 22124228 WFFMVYHYZGLZHR-UHFFFAOYSA-N 212.208 1.917 30 40 BDEB C=CCN(CC=C)C(=O)Cn1cccc(C)c1=O 49751762 BGOAQJOGENVBMP-UHFFFAOYSA-N 246.310 1.357 30 40 BDEB C[C@@]1(/N=C/c2ccncc2)CCS(=O)(=O)C1 5677627 DGBSNZUVDAQBBP-KAQJVSAMSA-N 238.312 1.078 30 40 BDEB C#CCN[C@@H](CC(N)=O)C1CCCCC1 97374030 IWUFOBVOTFATQK-NSHDSACASA-N 208.305 1.034 30 40 BDEB Cc1nsc(NCc2ccnn2C)c1C#N 86254758 WLPHTEZPCOSDOG-UHFFFAOYSA-N 233.300 1.669 30 40 BDEB CCN1CCc2nc(Cl)c(C#N)cc2C1 62720767 JJNOSFBCPPJWNM-UHFFFAOYSA-N 221.691 1.985 30 40 BDEB CC(=O)C1=CNC(=O)C[C@H]1c1ccccc1 4267711 FJEASVHBVJDDBR-NSHDSACASA-N 215.252 1.763 30 40 BDEB biogenic N#Cc1cccc(CN(CCN)C2CC2)c1 79420726 JPIUGTBFZKUHFA-UHFFFAOYSA-N 215.300 1.481 30 40 BDEB C=C[C@H](C)NC(=O)N1CC[C@@H](OCCOC)C1 195571909 IDSDOVMMHVOGHF-WDEREUQCSA-N 242.319 1.008 30 40 BDEB N#Cc1cc(C=O)cn1Cc1ccco1 225299126 CVJNPUZCVZXVGR-UHFFFAOYSA-N 200.197 1.814 30 40 BDEB C#CCOC(=O)c1snnc1-c1coc(C)n1 223859806 JBZUDXYUOSNIPC-UHFFFAOYSA-N 249.251 1.292 30 40 BDEB C=CCCC(=O)NC[C@@](C)(O)c1ccco1 173652210 FVMXLUPKSDROOF-GFCCVEGCSA-N 223.272 1.570 30 40 BDEB Cc1ccc2c(c1)OC[C@@](C#N)(N(C)C)CO2 1554503048 BSFMMBMVLIBUJO-ZDUSSCGKSA-N 232.283 1.590 30 40 BDEB N#CCCCOc1ccc(C(N)=O)cc1 20296968 XXSDRFMIQSCLQU-UHFFFAOYSA-N 204.229 1.468 30 40 BDEB COc1ccc(/C=N\n2cnnc2)cc1OC 29763514 DKPICALCFHAXGE-NSIKDUERSA-N 232.243 1.178 30 40 BDEB O=S(=O)(OCC(F)(F)F)c1ccccc1 1655682 ABRHGSTXPVUNBK-UHFFFAOYSA-N 240.202 1.954 30 40 BDEB CCOC(=O)[C@H](C#N)c1cccc(F)c1 44197800 NZDDOGDUKXFCRY-SNVBAGLBSA-N 207.204 1.996 30 40 BDEB in-vitro N#CCCN(N)C(=S)Nc1ccc(F)cc1 3249240 GDCQESGSNWABRL-UHFFFAOYSA-N 238.291 1.612 30 40 BDEB CC[C@@H](CO)NCc1cc(C#N)n(C)c1C 58011341 MFROMXDROGTNMN-NSHDSACASA-N 221.304 1.066 30 40 BDEB O=C1C=CC(=NNc2ccccc2C(=O)O)C=C1 15020565 FBVSMDPNVYJNON-UHFFFAOYSA-N 242.234 1.848 30 40 BDEB in-vitro CC(C)CCN/C(N)=N/Cc1ccco1 195529754 NPPHTKHIRDTJTC-UHFFFAOYSA-N 209.293 1.730 30 40 BDEB CC(=O)NCC#CCN1CCc2ccccc2C1 75164992 CEUXSMCABJEYBU-UHFFFAOYSA-N 242.322 1.184 30 40 BDEB CN(CC1CCNCC1)c1ncccc1C#N 94043225 ATCWSLFRHMICJJ-UHFFFAOYSA-N 230.315 1.389 30 40 BDEB N#Cc1ncnc2[nH]cc(Br)c12 95829898 MFKMGFPWWHXGGL-UHFFFAOYSA-N 223.033 1.592 30 40 BDEB N#CC1CCN(Cc2cnccn2)CC1 575606968 RDTGTCKSDHIURI-UHFFFAOYSA-N 202.261 1.212 30 40 BDEB Cc1nnc(SCCOCCC#N)s1 6219074 HVINHTCDQAENQL-UHFFFAOYSA-N 229.330 1.869 30 40 BDEB CC(=O)Nc1ccc(/C=N/N2CCOCC2)cc1 3576197 OEOVYGVARXTOIJ-GXDHUFHOSA-N 247.298 1.311 30 40 BDEB N#Cc1ccc(S(=O)(=O)c2ccccc2)nc1 111491 WLMRLYWAJRGRKR-UHFFFAOYSA-N 244.275 1.786 30 40 BDEB COc1ccccc1/C=N/n1cn[nH]c1=S 6762509 JPNBBYSSRVPJMQ-WUXMJOGZSA-N 234.284 1.831 30 40 BDEB CC1(C)c2ccccc2N2CC(=O)N(O)[C@]21C 1280546 LNYZEEPFXQQPFD-ZDUSSCGKSA-N 232.283 1.732 30 40 BDEB Cn1c(-c2ccccc2)ccc(C#N)c1=O 1402932 LQQYNOKGZHORHQ-UHFFFAOYSA-N 210.236 1.924 30 40 BDEB N#CCNC(=O)COc1ccc2ccccc2c1 58404860 CZOVPHFISZPZKK-UHFFFAOYSA-N 240.262 1.858 30 40 BDEB C(=N/N1CCOCC1)\c1c[nH]c2ccccc12 2341814 SJWVKWGANWQBOE-XNTDXEJSSA-N 229.283 1.834 30 40 BDEB CCOC(=O)[C@H]1CCCN(C[C@@H](C)C#N)C1 36667821 LAXJEOLWXZNHGL-QWRGUYRKSA-N 224.304 1.421 30 40 BDEB CCS(=O)(=O)[C@H]1[C@H](C=O)[C@@H]1c1ccccc1 218031558 PUBNILRBXYDFOL-WOPDTQHZSA-N 238.308 1.402 30 40 BDEB N#C[C@H]1CNC[C@@H]1c1ccc(Br)o1 238012952 DYOLVNIOYMTSKS-BQBZGAKWSA-N 241.088 1.869 30 40 BDEB C=CCN1CCC(Nc2nc(C)ns2)CC1 89721440 GVTHGMJPAKOJNN-UHFFFAOYSA-N 238.360 1.909 30 40 BDEB N#CCSc1nnc(-c2ccc[nH]2)o1 18363701 HPNSZYLKEOMQPB-UHFFFAOYSA-N 206.230 1.680 30 40 BDEB Cc1nc(C)n(Cc2ccc(C#N)cc2)n1 41042095 VICJFIOQHPXZRY-UHFFFAOYSA-N 212.256 1.815 30 40 BDEB COc1cccc(OC[C@@H]2CO[S@](=O)O2)c1 4954167 NUVIMQQWEGHXKX-QLJPJBMISA-N 244.268 1.068 30 40 BDEB N#Cc1ccc(CN2CCCC[C@@H]2CO)cc1 42222030 SOHDKKWGVWTHRS-CQSZACIVSA-N 230.311 1.905 30 40 BDEB N#Cc1cccc(CNCCn2cccn2)c1 42351656 LYGHNLSYOZSBRC-UHFFFAOYSA-N 226.283 1.545 30 40 BDEB N#CCOC(=O)c1cccc(NC(=O)C2CC2)c1 25680633 DPHTWRVUICMSOU-UHFFFAOYSA-N 244.250 1.715 30 40 BDEB N/N=C1\c2ccccc2-c2cc(N)c(N)cc21 104102109 LJPWITVDCSOOAW-GHRIWEEISA-N 224.267 1.543 30 40 BDEB O=C(O)COc1ccc(Cl)cc1/C=N/O 409046821 MOBCNGLTJRTKCA-NYYWCZLTSA-N 229.619 1.612 30 40 BDEB Cc1nc2c(C#N)cnn2c(C)c1Cl 9530473 RKMQAPOJIOHOIC-UHFFFAOYSA-N 206.636 1.871 30 40 BDEB COc1cccc(NC(=O)CCN(C)CC#N)c1 72596837 KIFGFRAUUNXCEM-UHFFFAOYSA-N 247.298 1.479 30 40 BDEB C/C(=N/N1CCOCC1)c1ccc(O)cc1 89262294 GAWWHOIPLVMOBU-RAXLEYEMSA-N 220.272 1.448 30 40 BDEB CO[C@@H]1C(=O)N(c2cccc(Cl)c2)[C@H]1C=O 218282155 XKZRLVYLBMBGBT-UWVGGRQHSA-N 239.658 1.269 30 40 BDEB N#Cc1nn(-c2ccccc2)c2ncnc(N)c12 3852684 XULKBJFFUOTATG-UHFFFAOYSA-N 236.238 1.269 30 40 BDEB biogenic CN/C(N)=N\CCCCc1nc(C)cs1 225541369 AVVUQOXPWJWCGR-UHFFFAOYSA-N 226.349 1.308 30 40 BDEB CC[C@@H](/N=C(/O)c1cn[nH]c1)C1CCOCC1 331005569 SOVBAKWQMDDYBR-LLVKDONJSA-N 237.303 1.920 30 40 BDEB CC(C)[C@H](CO)C/N=C(/O)c1cc[nH]c1 330687536 WIOCKFOXWDGIIH-JTQLQIEISA-N 210.277 1.584 30 40 BDEB N#Cc1n[nH]nc1-c1cccc([N+](=O)[O-])c1 96524712 HEEUZGWGQVBAJD-UHFFFAOYSA-N 215.172 1.252 30 40 BDEB C#C[C@H](C)OC(=O)c1ccc2c(c1)OCO2 98015911 CSRJENWCTNTHCL-QMMMGPOBSA-N 218.208 1.594 30 40 BDEB CCCCn1c(O)c(C#N)c(C)cc1=O 5832472 JSCJSXHNBIXPBU-UHFFFAOYSA-N 206.245 1.534 30 40 BDEB CC[N+](C)(C)CC#CCOC(=O)c1ccccc1 5910610 QLZNTHJDQLTGGS-UHFFFAOYSA-N 246.330 1.943 30 40 BDEB CCOC(=O)CN[C@@H](C#N)c1ccc(C)cc1 19988254 AWCJZLZWEMAAKF-LBPRGKRZSA-N 232.283 1.712 30 40 BDEB O=[N+]([O-])c1ccc(N/N=C\c2ccncc2)nc1 204470741 KOLNHVCQSJIALQ-AUWJEWJLSA-N 243.226 1.831 30 40 BDEB COc1cc(/C=N/O)c(OC)cc1/C=N/O 5915354 FAZRDHBJJMCMAV-YDWXAUTNSA-N 224.216 1.320 30 40 BDEB CC[C@H]1CN(C(=O)C(C)(C)C#N)C[C@@H]1N(C)C 84735516 XVEKAVUYXMUQRD-QWRGUYRKSA-N 237.347 1.335 30 40 BDEB CC[C@@](C)(C#N)C(=O)NC1CC(F)(F)C1 335646344 DQJUNIWSSSQQGO-VIFPVBQESA-N 216.231 1.840 30 40 BDEB CCCNC(=O)C(=O)Nc1ccccc1C#N 4583616 OAPJIKLVCNMBSX-UHFFFAOYSA-N 231.255 1.023 30 40 BDEB Cc1cc(O)n(-c2ccccc2)c(=N)c1C#N 105626970 RNZCOPVPRLSRLC-UHFFFAOYSA-N 225.251 1.842 30 40 BDEB N#Cc1nc(Cc2cccs2)oc1N 1652434 PDNOMEBMAZBSIA-UHFFFAOYSA-N 205.242 1.781 30 40 BDEB COc1ccc(/C=N/N)c(OC)c1OC 6454038 SNEOPGUTAGTNRK-WUXMJOGZSA-N 210.233 1.005 30 40 BDEB COC(=O)C1=C(C)N/C(=C\c2cccnc2)C1=O 58885536 HKURDOFLULDTFR-POHAHGRESA-N 244.250 1.042 30 40 BDEB C#Cc1cccc(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1 47249585 JRKCPVBWMORGOF-MNOVXSKESA-N 230.223 1.272 30 40 BDEB N#Cc1cccc(NCC(=O)N2CCCC2)c1 58306016 AWAURQNISUGNMF-UHFFFAOYSA-N 229.283 1.593 30 40 BDEB CC(=O)N1CCc2cc(C[C@@H](C)N)cc(C#N)c21 59073230 MCRFLQWSKTXBBS-SECBINFHSA-N 243.310 1.357 30 40 BDEB O=C(CS)N1CCn2c1nc1ccccc12 20534065 ZRHFOJPBWMUUIM-UHFFFAOYSA-N 233.296 1.313 30 40 BDEB C[C@](O)(CNC(=O)c1cccc(C#N)c1)C1CC1 62021583 CXYHZHSXVHWYER-AWEZNQCLSA-N 244.294 1.449 30 40 BDEB CN(Cc1ccccn1)c1ccc(C#N)cn1 36778381 VONNBJYITZFDCD-UHFFFAOYSA-N 224.267 1.985 30 40 BDEB N#Cc1ccc(CSc2n[nH]c(N)n2)cc1 3556010 HREAFDRZUHMTQA-UHFFFAOYSA-N 231.284 1.551 30 40 BDEB N#Cc1ccc(CN2CCOCC2)c(F)c1 19426628 SVEJPPVZVPMSQV-UHFFFAOYSA-N 220.247 1.530 30 40 BDEB C[C@H]1OCC[C@H]1NCCOc1ccc(C#N)cc1 90107653 WTDSKXBKXRGOMX-BXUZGUMPSA-N 246.310 1.704 30 40 BDEB C=CCNC(=O)Nc1cccc(OCC#N)c1 48488684 JWLXHFXKCYDWRT-UHFFFAOYSA-N 231.255 1.896 30 40 BDEB CS(=O)(=O)c1cc(Cl)ccc1CCC=O 228963227 UIXXUUIXIXZPPQ-UHFFFAOYSA-N 246.715 1.875 30 40 BDEB FC(F)(F)C(OC[C@@H]1CO1)C(F)(F)F 98210593 ZKMJTCPJVXXILY-VKHMYHEASA-N 224.100 1.895 30 40 BDEB CC(=O)[C@@H]1CCN(c2cc(C#N)ccn2)C1 575608020 XPVQDSDHQHBDPB-LLVKDONJSA-N 215.256 1.369 30 40 BDEB C=C1CCCN(C(=O)C2CCOCC2)C1 575606171 DLMPHZMLGKJKKB-UHFFFAOYSA-N 209.289 1.592 30 40 BDEB Cc1ccc(OCCNC(=O)CC#N)cc1C 59461499 POZLYRAWSWROOO-UHFFFAOYSA-N 232.283 1.712 30 40 BDEB COC(=O)c1n[nH]c2cc(C#N)ccc12 89195926 VDOGUWNGTCDAER-UHFFFAOYSA-N 201.185 1.221 30 40 BDEB in-vitro O=C(/C=N/O)c1cnc2ccccc2n1 16545583 PSKCYEVSAUCMRS-WUXMJOGZSA-N 201.185 1.273 30 40 BDEB C#CCSc1n[nH]c(=O)n1C1CCCCC1 1590856 NYBCCVXRAJIIKG-UHFFFAOYSA-N 237.328 1.802 30 40 BDEB COc1ccc([C@H](C#N)OC(C)=O)cc1 2042899 IVJAHTMZHLEDFC-NSHDSACASA-N 205.213 1.823 30 40 BDEB CC(=O)Nc1ccc(C(=O)/C=C/N(C)C)cc1 12395567 FBZDFAKFAMKMMN-CMDGGOBGSA-N 232.283 1.903 30 40 BDEB C/C(=N/N1CCOCC1)c1cc(C)ccc1O 105823351 YFNXAYGFAKYELS-KAMYIIQDSA-N 234.299 1.757 30 40 BDEB N#Cc1cccc(-c2cc(C(=O)O)on2)c1 34972855 TZDONYAQYVKDDH-UHFFFAOYSA-N 214.180 1.911 30 40 BDEB in-vitro O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1NC[C@H]1CCCO1 100964839 SWFAXNZONMKAJP-ZFRWRIROSA-N 224.304 1.384 30 40 BDEB CC1(C)OC[C@H](/C=[N+](/[O-])Cc2ccccc2)O1 100099064 SBWVZNCDVKIVPK-IGVUGNCQSA-N 235.283 1.919 30 40 BDEB C/N=C(\NC)SCc1c(C)noc1C 16044855 ZHDJZVDXMBDJRZ-UHFFFAOYSA-N 213.306 1.730 30 40 BDEB CCC[C@H](C#N)NC(=O)[C@@H](C)OCCOCC 69414679 JMMIUUITWXAJAB-GHMZBOCLSA-N 242.319 1.236 30 40 BDEB C[C@@H]1CCCN(CC(=O)NC2(C#N)CCCC2)C1 7787499 NQCLMGFWWFWSQB-GFCCVEGCSA-N 249.358 1.671 30 40 BDEB C#CCNC(=O)c1ccccc1-n1cccn1 47296210 UZXHUJJXQYAZDR-UHFFFAOYSA-N 225.251 1.235 30 40 BDEB C=C[C@H](C)NC(=O)N1CCO[C@](C)(CC)C1 195574884 CFKDHXWEYYYADH-CMPLNLGQSA-N 226.320 1.771 30 40 BDEB C=CCC1(S(=O)(=O)NC(C)(C)C)CC1 90735419 ZLTSXSSISAWHIK-UHFFFAOYSA-N 217.334 1.813 30 40 BDEB C/C=C\C=N/NS(=O)(=O)c1ccc(C)cc1 16952963 BSYZKYOLBSIPQB-UYOLCUGSSA-N 238.312 1.835 30 40 BDEB C=C(Cl)/C=N/C(=O)N[C@@H](O)C(=C)Cl 18100984 CQPKEZIEFYDHAY-JRERNFHMSA-N 223.059 1.590 30 40 BDEB COc1ccc(/C(C)=N/O)c(OC)c1OC 25880 RZBYRZGXQAIQOM-KPKJPENVSA-N 225.244 1.911 30 40 BDEB CC(C)Cn1nnnc1S[C@H](C)C#N 40475667 PZLXYUPSQBGBNM-SSDOTTSWSA-N 211.294 1.333 30 40 BDEB N#CCCN1CCN(Cc2cccc(O)c2)CC1 78969186 CAYIWXSQGCIPDL-UHFFFAOYSA-N 245.326 1.423 30 40 BDEB C#C[C@]1(O)C[C@@H](C)NC[C@]1(C)CCC#N 4340202 GLAUMXWUXMHJQQ-WOPDTQHZSA-N 206.289 1.043 30 40 BDEB CC1(C)Cc2[nH]c(=O)c(C#N)cc2CS1 8772682 OMJFDJDPDHDWIY-UHFFFAOYSA-N 220.297 1.814 30 40 BDEB C/C(=N\n1cnnc1)c1ccccc1O 5547854 JDFACINZBUFURC-MDWZMJQESA-N 202.217 1.256 30 40 BDEB CC(C)[C@@H](CCO)Nc1ccc(C#N)cn1 96427266 XZUHNMKAUJRXHV-LLVKDONJSA-N 219.288 1.772 30 40 BDEB Cc1cc(C(=O)NC2(C#N)CCCCC2)no1 71815527 QWGQJVLYPBBKIS-UHFFFAOYSA-N 233.271 1.939 30 40 BDEB CC(C)[C@@H](CO)NCc1ccc(F)c(C#N)c1 97094681 CUMCRRFRNJEYMV-CYBMUJFWSA-N 236.290 1.804 30 40 BDEB N#Cc1cccc(CN2CCn3ccnc3C2)c1 97201363 RHHAPSYAAUEZHL-UHFFFAOYSA-N 238.294 1.771 30 40 BDEB COC(=O)c1ccc2[nH]cc(C#N)c2c1 72482167 PAFUKZMNTQWTPL-UHFFFAOYSA-N 200.197 1.826 30 40 BDEB N#C[C@@H](CO)Cc1ccc2c(c1)OCO2 85394962 FICZTBAACXJMCP-VIFPVBQESA-N 205.213 1.090 30 40 BDEB CCCCc1nc(SC)nc(N)c1C#N 225892628 QSCJBRPGIQWLPP-UHFFFAOYSA-N 222.317 1.995 30 40 BDEB COC(=O)/C(Cl)=N/Nc1ccccc1OC 97943444 RCKGKVLFRQTNHA-LCYFTJDESA-N 242.662 1.832 30 40 BDEB C=C(Cl)CN1CCN(C(=O)C(C)(C)C)CC1 65554777 NWFVKNZKGLYYSE-UHFFFAOYSA-N 244.766 1.929 30 40 BDEB CCNC(=NCC[C@H]1CCCCO1)NCC 97235771 VYFKQPQJRBXELU-LLVKDONJSA-N 227.352 1.521 30 40 BDEB CCCCCCCC1(C)C(=O)NC(=O)NC1=O 1714819 WUAAIPPLJQNCSP-UHFFFAOYSA-N 240.303 1.719 30 40 BDEB O/C(=N\c1ncn[nH]1)C(F)(F)C(F)F 8671250 KYEPABKMBWLEQE-UHFFFAOYSA-N 212.106 1.293 30 40 BDEB COc1ccc(C(=O)O[C@@H](C)C#N)c(O)c1 7396600 YDIPDBZQZBYTMX-ZETCQYMHSA-N 221.212 1.470 30 40 BDEB COC(=O)CC(=O)/C=C/c1ccc(F)cc1 45328535 CCOOSUHKOAJBDD-QPJJXVBHSA-N 222.215 1.971 30 40 BDEB C=CCc1cc([N+](=O)[O-])cc(CO)c1O 216778418 QPDAWVGVXANKPY-UHFFFAOYSA-N 209.201 1.521 30 40 BDEB Cc1ccc(-c2nnn([C@H](C)C#N)n2)cc1 36832767 RUNYHSAXLAXNGB-SECBINFHSA-N 213.244 1.733 30 40 BDEB COc1c2c(cc(/C=N/O)c1[N+](=O)[O-])OCO2 36559135 NCOSPBOIZZMJNG-XCVCLJGOSA-N 240.171 1.140 30 40 BDEB FC(F)(F)C(OC[C@H]1CO1)C(F)(F)F 98210592 ZKMJTCPJVXXILY-GSVOUGTGSA-N 224.100 1.895 30 40 BDEB COc1cc(C=NO)nc(-c2ccccn2)c1 254011868 JCTRJRHLGOKMCF-UHFFFAOYSA-N 229.239 1.960 30 40 BDEB Clc1ccc(C=Nn2cncn2)cc1 254880207 WVZXERQNQLNDTH-UHFFFAOYSA-N 206.636 1.814 30 40 BDEB CCN(CC)C(=O)[C@@H]1CCCCN1C[C@H]1CO1 252487134 SESQQHGOEZIHFX-RYUDHWBXSA-N 240.347 1.108 30 40 BDEB S=C(/N=C/N1CCOCC1)N1CCCCC1 16138035 IEWNYZUIQNEIKF-ZRDIBKRKSA-N 241.360 1.118 30 40 BDEB N#Cc1ccc(OCCn2cccn2)cc1 34674761 OOWDNGAQGVQPOB-UHFFFAOYSA-N 213.240 1.834 30 40 BDEB C=CCn1nc(C2CCCC2)n(C)c1=O 585652332 YKULPIKEMPROGC-UHFFFAOYSA-N 207.277 1.425 30 40 BDEB CO[C@H]1C=C(Br)C(=O)[C@@H](C)O1 1566117 SZEBFBITOQGJBK-INEUFUBQSA-N 221.050 1.226 30 40 BDEB Cc1cc2c(=O)c(C)n[nH]c2c(C#N)c1C 1625173 JJLUPSAHPIULPM-UHFFFAOYSA-N 213.240 1.720 30 40 BDEB O/N=C(\C[n+]1ccccc1)c1ccccc1 100470462 HPXLZTMUZHIHOW-BUHFOSPRSA-O 213.260 1.853 30 40 BDEB CO[C@H](C/N=C(\N)N(C)C)c1ccccc1 170910487 QYIDJPMNPKAISF-LLVKDONJSA-N 221.304 1.250 30 40 BDEB Cc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1 3946883 BLGBPLOCBQMARB-NTUHNPAUSA-N 243.270 1.228 30 40 BDEB N#Cc1cnc(Sc2cn[nH]n2)c(Cl)c1 84338553 UHBJQXIMEQRNHE-UHFFFAOYSA-N 237.675 1.876 30 40 BDEB N#Cc1ccccc1OCCOCc1ncc[nH]1 95990965 PXARVMZEUURJPK-UHFFFAOYSA-N 243.266 1.877 30 40 BDEB C#CCN1CCC(NC(=O)OC(C)(C)C)CC1 80010308 LIFADCULPALWIZ-UHFFFAOYSA-N 238.331 1.609 30 40 BDEB N/N=C1\c2ccccc2-c2cc(N)ccc21 16921809 HYFLPYJTZWRAFI-DTQAZKPQSA-N 209.252 1.960 30 40 BDEB N#CCCc1c(-c2ccccc2)[nH]c(N)nc1=O 17040419 BDTOHTMFXGHXJT-UHFFFAOYSA-N 240.266 1.475 30 40 BDEB CC#CCOc1nc2cccnc2n1C 585654986 PPIOOKMQKFQTFE-UHFFFAOYSA-N 201.229 1.370 30 40 BDEB C=CCNC(=O)c1c(OC)cccc1OC 6248668 QRSZYURMQPMFDT-UHFFFAOYSA-N 221.256 1.620 30 40 BDEB N#Cc1ccc(C(F)(F)F)nc1NN 51170578 CJRITCYDPOTROI-UHFFFAOYSA-N 202.139 1.258 30 40 BDEB C[C@@]1(C2CCCCC2)NC(=O)N(CCC#N)C1=O 12868954 CBZFFAGNHRZGFH-ZDUSSCGKSA-N 249.314 1.791 30 40 BDEB C(=N/Nc1nnn[nH]1)\c1c[nH]c2ccccc12 4091475 PACOANWFCFYBMC-WUXMJOGZSA-N 227.231 1.127 30 40 BDEB N#Cc1ccc(CSc2nncc(O)n2)cc1 5009601 PJJPJEVIXXQLDA-UHFFFAOYSA-N 244.279 1.741 30 40 BDEB O=C(O)c1ccc(/C=N/n2cnnc2S)cc1 5547901 VUSGKCMLPMCGPA-LFYBBSHMSA-N 248.267 1.147 30 40 BDEB CC[C@H](C)/N=C(\N)NCCN1CCCC[C@@H]1C 69703279 JMEQWRBUZDSZMA-RYUDHWBXSA-N 240.395 1.564 30 40 BDEB C[C@H]1CN(CCCCC#N)CCN1C[C@@H](C)O 71864621 LHPOTDQCWFJUFP-QWHCGFSZSA-N 239.363 1.067 30 40 BDEB C[C@H]1CO[C@@H](C#N)CN1Cc1ccccc1 75110742 VRTSOOQJIPJZTJ-AAEUAGOBSA-N 216.284 1.799 30 40 BDEB in-vitro N#Cc1cnn2ccc(Br)cc12 218448493 DVJIKRNIXUZDLT-UHFFFAOYSA-N 222.045 1.968 30 40 BDEB N#CCOc1cccc(Br)n1 91362185 FCVCKYRXPOEAQG-UHFFFAOYSA-N 213.034 1.746 30 40 BDEB CS(=O)(=O)C/C(=N/O)c1cccc(Cl)c1 96524435 UPWFIAAWNKYISH-LUAWRHEFSA-N 247.703 1.563 30 40 BDEB Cc1cccc(C)c1OCC(=O)NCC#N 69453877 VQZDKSQDGVVJRJ-UHFFFAOYSA-N 218.256 1.322 30 40 BDEB N#Cc1cc(C(=O)O)ccc1N1CCCC1 68591688 CZKUWDUKUYKZFL-UHFFFAOYSA-N 216.240 1.857 30 40 BDEB in-vitro N#Cc1ccc(N2CC[C@]3(CCOC3)C2)nc1 96462083 XWXAXOFTRNNMBF-ZDUSSCGKSA-N 229.283 1.570 30 40 BDEB N#CCCNC(=O)OCc1ccccc1 1615781 KTPATXCSHZCTMY-UHFFFAOYSA-N 204.229 1.826 30 40 BDEB C=CCC1([C@H](C)/C=C\C)C(=O)NC(=O)NC1=O 5080852 GLTRRADIYYHNNJ-RZAAKKIOSA-N 236.271 1.127 30 40 BDEB Cc1ccc(N/N=C(\C#N)C(N)=S)cc1C 13471010 LGNUZGQUAFZFKS-XNTDXEJSSA-N 232.312 1.881 30 40 BDEB CC1(C)OB(c2cc(C=O)cs2)OC1(C)C 1857791556 RQIVNLKHCISSDL-UHFFFAOYSA-N 238.117 1.860 30 40 BDEB COC(=O)C(Cc1ccccc1C#N)(OC)OC 1584332 DNCSXLQQNGKOGJ-UHFFFAOYSA-N 249.266 1.263 30 40 BDEB C#Cc1cccc(NC(=O)c2ccnn2C)c1 42011878 GARZSYDVQCJOMX-UHFFFAOYSA-N 225.251 1.654 30 40 BDEB N#CC1CCN(Cc2ccccn2)CC1 57872678 XMWQRQHDIMUJTG-UHFFFAOYSA-N 201.273 1.817 30 40 BDEB N#CCCCn1nnc2ccccc2c1=O 36201844 ABIQTCNJIJUTRX-UHFFFAOYSA-N 214.228 1.095 30 40 BDEB Sc1nncn1/N=C/c1cccs1 6438219 XBULCVWEOXXQDW-RUDMXATFSA-N 210.287 1.511 30 40 BDEB CC#CCOc1ccccc1CC(N)=O 97144633 KPLFTSXPMFZXDO-UHFFFAOYSA-N 203.241 1.117 30 40 BDEB CCN(C)C(=O)NCCOc1ccc(C#N)cc1 74736735 VWXIYNSIEZDWFS-UHFFFAOYSA-N 247.298 1.598 30 40 BDEB C=CCc1cc(C(=O)NC)ccc1OC 408702846 HYZUIYBQMLTMJC-UHFFFAOYSA-N 205.257 1.783 30 40 BDEB COCC(=O)[C@H](C#N)c1ccc(C)cc1 36631433 NBPUVBWSJORFOQ-LLVKDONJSA-N 203.241 1.818 30 40 BDEB CCCn1nc(C(F)(F)F)c(C#N)c1N 225830549 AFSHBWWLXDPIFV-UHFFFAOYSA-N 218.182 1.766 30 40 BDEB C#C[C@H](C)OC(=O)c1sccc1C#N 98015915 CUWRSLZQRQMHNB-ZETCQYMHSA-N 205.238 1.798 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@]2(CO2)[C@H](F)C1 953091144 SALYLZTXVZGSGT-LDYMZIIASA-N 231.267 1.734 30 40 BDEB Oc1ccc(/C=N/n2cnnc2)cc1Cl 685937831 VHHAQQKXJGHIQD-YIXHJXPBSA-N 222.635 1.519 30 40 BDEB CCN/C(S)=N/N=C\c1cccs1 4480694 ZAHRLVBYQPAUMY-POHAHGRESA-N 213.331 1.977 30 40 BDEB N=C(N)N/N=C/c1ccc(Cl)c(Cl)c1 126782 QITKCQWRUKVTKJ-YIXHJXPBSA-N 231.086 1.810 30 40 BDEB C=CCN(C#N)c1nc(NC(C)C)nc(OC)n1 346074 CONZLUSAXFLLKC-UHFFFAOYSA-N 248.290 1.174 30 40 BDEB C=C(C)C(=O)OCC[N+](C)(CC)CC 2571941 IOHYFCXREAFWQR-UHFFFAOYSA-N 200.302 1.592 30 40 BDEB CCCCCOc1ccc(/C=N/N=C(N)N)cc1 33961316 CFNOSYVFYPBETC-MHWRWJLKSA-N 248.330 1.863 30 40 BDEB COc1ccc(/C=C/C(=O)OCC#N)cc1 3272545 FJVUWRZHZFBVLG-QPJJXVBHSA-N 217.224 1.775 30 40 BDEB CCCCCCCC(=O)NCCOCCO 100700811 WHBJFTISWQWJRC-UHFFFAOYSA-N 231.336 1.472 30 40 BDEB N#Cc1cccc2c1ncc1c(O)n[nH]c12 64873744 BXTWOXVLZILZFX-UHFFFAOYSA-N 210.196 1.688 30 40 BDEB CCS(=O)(=O)C[C@@H](C=O)C1CCCC1 217735507 BWQGFDFJFHLTQX-SNVBAGLBSA-N 218.318 1.426 30 40 BDEB CC[C@H](CC#N)NCc1cccc(C(N)=O)c1 71205061 RZWYCECGHDGWBC-GFCCVEGCSA-N 231.299 1.567 30 40 BDEB CC(C)C(=O)NCCNc1ccc(C#N)cc1F 69488194 UYCZTJNTCFXBLC-UHFFFAOYSA-N 249.289 1.881 30 40 BDEB C#CCn1c(C(C)=O)cc(C=O)c1CC 78404400 LNIKTPKHWAHQQJ-UHFFFAOYSA-N 203.241 1.699 30 40 BDEB O=C(COc1ccc(/C=N/O)cc1)N1CCCC1 226364102 FJKYOMULZIVRET-NTEUORMPSA-N 248.282 1.496 30 40 BDEB CCOC(=O)CCCN(C)C(C)(C)C#N 31687536 LGDGXNILGGEVTJ-UHFFFAOYSA-N 212.293 1.564 30 40 BDEB C[C@H](C[C@@H]1CO1)NC(=O)OC(C)(C)C 1535643802 OCWWJVGITPNGQB-HTQZYQBOSA-N 201.266 1.689 30 40 BDEB C=CCCC[C@@H](C)NC1CS(=O)(=O)C1 308656508 OJLCCAQZIKEYTB-SECBINFHSA-N 217.334 1.118 30 40 BDEB COC(=O)[C@@H]1C(OC)=CC(=O)[C@@H]2CCCC[C@H]12 5028805 MGBQQBHMGPBISH-PTRXPTGYSA-N 238.283 1.695 30 40 BDEB Cc1ccc(/C(=N\N=C(N)N)C2CC2)cc1C 17328636 KDLMYAGPPDXGSK-VBKFSLOCSA-N 230.315 1.691 30 40 BDEB CCN(CC)/N=C/c1cc([N+](=O)[O-])ccc1O 1688657 SQXJAOMKWSSNOB-XYOKQWHBSA-N 237.259 1.976 30 40 BDEB C=CCNC(=O)NC1CCC(CN(C)C)CC1 136665951 NDJSKMVXBAFKCH-UHFFFAOYSA-N 239.363 1.592 30 40 BDEB CC1(C)C=C([C@H](C#N)C(=O)O)CC(C)(C)N1 72434052 NDQXANDJTKESOQ-VIFPVBQESA-N 222.288 1.688 30 40 BDEB O=C(/C=N/O)Nc1ccc2oc(=O)ccc2c1 100468072 CTHHPPPYRKAUOF-WUXMJOGZSA-N 232.195 1.192 30 40 BDEB biogenic C=CCNC(=O)c1cccc(N(C)C)c1 40459595 XQNIHTMYBPSSIO-UHFFFAOYSA-N 204.273 1.668 30 40 BDEB C/C(=N\S(=O)(=O)c1ccc(C)cc1)N(C)C 18021876 VKWDSFSADIPBHY-ZRDIBKRKSA-N 240.328 1.664 30 40 BDEB C=CCNS(=O)(=O)c1ccc(F)c(OC)c1 8496304 NJCDZPVFEICZIG-UHFFFAOYSA-N 245.275 1.299 30 40 BDEB C=CCNC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 100700501 WKPCBKKBPSJRCN-STQMWFEESA-N 237.299 1.411 30 40 BDEB CCOC(=O)[C@H](C#N)CNc1ccc(F)cc1 59256641 JYCPWBTYAULKSX-SECBINFHSA-N 236.246 1.940 30 40 BDEB N#Cc1cccc(Cn2cc(F)ccc2=O)c1 57835820 VLJZVVPXQRWRTH-UHFFFAOYSA-N 228.226 1.907 30 40 BDEB Cc1nn(C)c(C)c1/C=C/C(=O)N(C)CCC#N 58393097 XHOBVLUODUWLEH-VOTSOKGWSA-N 246.314 1.422 30 40 BDEB N/C(=N\OC(=O)c1ccccc1)c1cccnc1 18161669 RGGZDIAGXCTSKI-UHFFFAOYSA-N 241.250 1.559 30 40 BDEB C/N=C(/NC)NCCc1ccc(OC(C)C)cc1 65503154 POWWWOKOKDSMHG-UHFFFAOYSA-N 249.358 1.811 30 40 BDEB N#CCCn1nnc(-c2cccc(Cl)c2)n1 6646423 ULYDSWZJDNTGQW-UHFFFAOYSA-N 233.662 1.907 30 40 BDEB N#C[C@@H]1C2(CCCCC2)[C@@]1(C#N)C(N)=O 15081057 MYKZKVSYBJBSRG-LDYMZIIASA-N 203.245 1.086 30 40 BDEB C#CCN(CC#CC)Cc1csc(C)n1 96441531 GZOGLLSQNZEOPZ-UHFFFAOYSA-N 218.325 1.910 30 40 BDEB C=CCNC(=O)Cn1ccc(=O)c2sccc21 97212621 PMUGMHYJACNBNX-UHFFFAOYSA-N 248.307 1.365 30 40 BDEB C=C(Br)CN(C)[C@H]1CCN(C)C1=O 71915939 IKDAGYGNGOSZKT-QMMMGPOBSA-N 247.136 1.058 30 40 BDEB CC(C)NNC(=S)N/N=C\c1ccccc1 408722798 GMFCPWRICDHSBF-WQLSENKSSA-N 236.344 1.398 30 40 BDEB N/N=C1/CCN2CCCc3cccc1c32 31719719 KBICULATNIVVAS-KAMYIIQDSA-N 201.273 1.506 30 40 BDEB N#CCC(=O)c1ccc(F)c([N+](=O)[O-])c1 228942220 JOJXTQIUDCGHTP-UHFFFAOYSA-N 208.148 1.830 30 40 BDEB CC(C)n1nc(C(F)(F)F)c(C#N)c1N 225831270 BVGKIYKEACIEAY-UHFFFAOYSA-N 218.182 1.937 30 40 BDEB O=c1ccc2ccc(OCC[C@@H]3CO3)cc2o1 90658649 AXXCQXVSDWLHQJ-LLVKDONJSA-N 232.235 1.961 30 40 BDEB NC(=O)c1ccccc1N/C=C1/CCCC1=O 95471740 UVDAJMGDLMZETP-HJWRWDBZSA-N 230.267 1.834 30 40 BDEB C=C1CCC(NC(=O)c2cc(C)n(C)n2)CC1 618256415 HRMBMFVGFZPAGR-UHFFFAOYSA-N 233.315 1.957 30 40 BDEB O=C(CSc1ccccc1)NC[C@@H]1CO1 95096892 FBADGYILXLZABR-SECBINFHSA-N 223.297 1.294 30 40 BDEB COCc1ccccc1C(=O)N(C)CC#N 71792342 JVKLJBMYWGYGGQ-UHFFFAOYSA-N 218.256 1.429 30 40 BDEB N#CC1(C(=O)N2CCC=C(F)C2)CCC1 273065169 JRSDOLXZFMBDJS-UHFFFAOYSA-N 208.236 1.766 30 40 BDEB CC(C)(C)OC(=O)N1CCC(=O)[C@H](C=O)C1 100069059 ZKIQUKVRBZWAMF-QMMMGPOBSA-N 227.260 1.011 30 40 BDEB in-vitro CCc1ccc(/C(C)=N\NC(N)=S)cc1 17191368 HXMZCORQSLXYAF-JYRVWZFOSA-N 221.329 1.806 30 40 BDEB C[C@H]1CN(c2cc(C#N)ccn2)C[C@H](C)O1 19429294 QTCPUKWQBZDGOK-UWVGGRQHSA-N 217.272 1.567 30 40 BDEB CCCCCCCNc1nncc(=O)[nH]1 101094604 GJXYRMZLGGWZGF-UHFFFAOYSA-N 210.281 1.547 30 40 BDEB Cn1cnnc1CNc1ccccc1C#N 32829666 FXVFBFDJWVPWKE-UHFFFAOYSA-N 213.244 1.299 30 40 BDEB CC/C(Cc1ccc(O)cc1)=N\NC(=N)N 4775282 ITHCATXTPWFERY-NTEUORMPSA-N 220.276 1.184 30 40 BDEB CNC(=O)[C@@H](C#N)C(=O)/C=C/c1ccsc1 103508150 UPUFEIPMQIJLFY-HPOULIHZSA-N 234.280 1.216 30 40 BDEB CCCNC(=O)COC(=O)c1ccc(C#N)cc1 3296160 IBUINNJCVMPXRU-UHFFFAOYSA-N 246.266 1.241 30 40 BDEB C=CCNC(=O)NCc1cccc(OC)c1 24986624 VAHVONCNSAJXQE-UHFFFAOYSA-N 220.272 1.680 30 40 BDEB CC(C)(C)OC(=O)N1CC2=CC(=O)C[C@H]2C1 3938536 WCOQHCYSCIMEEM-VIFPVBQESA-N 223.272 1.753 30 40 BDEB Cc1ccc(C(=O)NCC#N)c(O)c1C 95441710 AWUXQDWIPVSFHQ-UHFFFAOYSA-N 204.229 1.262 30 40 BDEB C#CCNc1ncc(Cl)cc1[N+](=O)[O-] 95430199 ZUQKGYDXYHVMPJ-UHFFFAOYSA-N 211.608 1.688 30 40 BDEB N#Cc1cc(Br)c(O)c(CN)c1 225722143 ADQWNKMWZSPTAK-UHFFFAOYSA-N 227.061 1.485 30 40 BDEB CCc1ccccc1-n1nc(C#N)c(NC)n1 256048757 VYTGLEVONMDTOV-UHFFFAOYSA-N 227.271 1.743 30 40 BDEB N#Cc1ccc(N2CC(C(F)(F)F)C2)cn1 2298033900 RCFAZZFUMHRFEX-UHFFFAOYSA-N 227.189 1.952 30 40 BDEB Cc1ccc(S(=O)(=O)[C@H]2C[C@@H]2C#N)cc1 166000277 USNUCVNHMLAAPV-KOLCDFICSA-N 221.281 1.681 30 40 BDEB Cc1ccc(/C=N/NC2=NC(=O)CS2)o1 1046134 LWOCSDWLGRRMNG-ONNFQVAWSA-N 223.257 1.141 30 40 BDEB C=CCCC1(C(C)C)C(=O)NC(=S)NC1=O 5458196 ASCVVDCPFPZFQC-UHFFFAOYSA-N 240.328 1.126 30 40 BDEB CCOC(=O)C/C(C)=N/N=C(/N)c1ccccc1 5457476 AZVYLIXCUYABJX-XNTDXEJSSA-N 247.298 1.721 30 40 BDEB COC(=O)[C@H]1CNC[C@@H]1c1ccccc1C#N 54965236 ZIIAJWIJCRPMII-NEPJUHHUSA-N 230.267 1.034 30 40 BDEB CN(C)C(=O)/C=C/c1ccc(C#N)cc1 36309888 XPOPAWQKDYCRKL-BQYQJAHWSA-N 200.241 1.660 30 40 BDEB Cc1nc2ccc(C(=O)OCC#N)cc2nc1C 5506718 BVTXFBARXWWDHX-UHFFFAOYSA-N 241.250 1.927 30 40 BDEB C/C(=N\N1CCN(C)CC1)c1ccccn1 4933406 FNBVZIFYEDAWMH-SDNWHVSQSA-N 218.304 1.053 30 40 BDEB C=CCNC(=O)Oc1cc(C(F)(F)F)n(C)n1 5943355 YVPYVVPOVUHLIJ-UHFFFAOYSA-N 249.192 1.713 30 40 BDEB COCCN(CCC#N)[C@H]1C=CCCC1 83902727 WTCLKHKHLCSEFB-LBPRGKRZSA-N 208.305 1.957 30 40 BDEB CCCCN/C(=N\C1CC1)NC[C@H]1CCCO1 72271922 SXEQVQKSBWNDHB-GFCCVEGCSA-N 239.363 1.663 30 40 BDEB C=CCCC(=O)NC[C@@H](O)Cc1ccccc1 70639110 MDNDHEBYKPEUGK-ZDUSSCGKSA-N 233.311 1.672 30 40 BDEB COc1ccc2nc(N(C)N)c(C#N)cc2c1 199552109 WJIKUKRUOQYHFZ-UHFFFAOYSA-N 228.255 1.425 30 40 BDEB CCOc1ccc(-n2nc(C#N)c(NC)n2)cc1 256047767 OQICKKQCAMISGR-UHFFFAOYSA-N 243.270 1.579 30 40 BDEB NN=Cc1cc(Cl)cc(Cl)c1O 254869162 MFGATNXEAQDBJY-UHFFFAOYSA-N 205.044 1.992 30 40 BDEB C(=N\NC1=NCCN1)\c1c[nH]c2ccccc12 5618668 AVIFMZKLLZXFKS-PXNMLYILSA-N 227.271 1.051 30 40 BDEB C[C@@H]1[C@H](c2ccccc2)OCCN1/C=N\C#N 12433134 FZAZNFWGPQAQCA-LOWOIUNESA-N 229.283 1.958 30 40 BDEB C=C1CCCN(c2ncnc3c2ncn3C)C1 618255674 HJJBZJZFHQPRIG-UHFFFAOYSA-N 229.287 1.520 30 40 BDEB CC(C)NC(=S)N/N=C1/C[C@H]2CC=C[C@H]12 33364343 BMVHKVHNVGCXRH-JIBFJXAJSA-N 223.345 1.811 30 40 BDEB COC(=O)[C@]12CCC[C@@H]1CN([C@H](C)C#N)C2 108467970 CZRQXPFTFPLDRQ-FOGDFJRCSA-N 222.288 1.174 30 40 BDEB CCOC(=O)[C@@H](C#N)C1(C#N)CCCC1 4218628 OBABJTYJPFDGJW-SECBINFHSA-N 206.245 1.773 30 40 BDEB in-vitro CCCOc1ccc(/C=N/NC(N)=S)cc1 5560737 ZCPNUSUFXTTYKA-MDWZMJQESA-N 237.328 1.643 30 40 BDEB N#Cc1ccc(NCC(=O)NC2CC2)cc1 9338669 WZMUHAQLLXOZBI-UHFFFAOYSA-N 215.256 1.249 30 40 BDEB CN(C)C=C1C(=O)CC(C(F)F)CC1=O 217647863 MLOQAZXLVQGKQA-UHFFFAOYSA-N 217.215 1.245 30 40 BDEB C#CCNC(=O)c1cc(C)c(CC)s1 83817514 WBQKZJTUEQSASB-UHFFFAOYSA-N 207.298 1.982 30 40 BDEB Fc1ccccc1/C=N/N1CCOCC1 8379986 SIMOUMRWNNUXBQ-UKTHLTGXSA-N 208.236 1.492 30 40 BDEB Cc1cc(C(=O)Nc2sccc2C#N)nn1C 9001839 ZUCUIIPXOLOFPA-UHFFFAOYSA-N 246.295 1.914 30 40 BDEB C#CCNC(=O)c1sc(C(C)C)nc1C 36391451 YYKMHGJWUWUDAO-UHFFFAOYSA-N 222.313 1.938 30 40 BDEB C#CC(C)(C)OC(=O)c1ccccc1C(=O)O 143289 JIYFYNDLUWNHFQ-UHFFFAOYSA-N 232.235 1.953 30 40 BDEB COC(=O)C[N+](C)(C)Cc1ccccc1 1571728 GELLYGSLYWRCPS-UHFFFAOYSA-N 208.281 1.436 30 40 BDEB Cc1cc([N+](=O)[O-])ccc1NC(=O)CC#N 6268120 VEXSXFDITMQRDO-UHFFFAOYSA-N 219.200 1.755 30 40 BDEB C=CCCC(=O)NC[C@@H](C(=O)O)c1ccccc1 61609004 KKHYSZFOAHJKAC-GFCCVEGCSA-N 247.294 1.937 30 40 BDEB C#C[C@]1(O)C[C@@H](c2ccccc2)N(C)C[C@]1(C)O 33886338 CCFDMNFFOBENMZ-KKUMJFAQSA-N 245.322 1.179 30 40 BDEB CCOC(=O)[C@@H]1CCCN(C[C@@H](C)C#N)C1 36667819 LAXJEOLWXZNHGL-WDEREUQCSA-N 224.304 1.421 30 40 BDEB N#Cc1ccc(N2CCC[C@@H](CO)C2)c(F)c1 36886753 DPCCGXZSAVTCNO-LLVKDONJSA-N 234.274 1.906 30 40 BDEB N#Cc1c(-c2ccc3c(c2)OCO3)cc[nH]c1=O 4002536 MLNFMLDJGFROGH-UHFFFAOYSA-N 240.218 1.642 30 40 BDEB O=[N+]([O-])c1ccc(N/N=C/C2=COCCO2)cc1 4065062 WLCPQZLAKIBIRT-KPKJPENVSA-N 249.226 1.881 30 40 BDEB O=C(Cc1cccc2ccccc12)NO 5008989 XGUXBPGHSYDTSY-UHFFFAOYSA-N 201.225 1.888 30 40 BDEB in-vitro C=CCn1c(=O)[nH]c2cc(Cl)ccc2c1=O 65587146 LGBVYMCOMFVYEB-UHFFFAOYSA-N 236.658 1.529 30 40 BDEB Cc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)o1 16742145 YMSREWLMBPGPBJ-CAXXOGMASA-N 227.285 1.194 30 40 BDEB CC[C@H](C#N)NC(=O)COc1ccccc1F 69367891 SINLTPOCMQDCAY-SECBINFHSA-N 236.246 1.623 30 40 BDEB COC[C@@](C)(C#N)NC(=O)COc1ccccc1 84640315 KJONTCSIXNQTQZ-CYBMUJFWSA-N 248.282 1.110 30 40 BDEB C[C@@H]1C[C@H]1C(=O)OCc1ccnc(C#N)c1 75104118 PGODHTFBUHQQQP-LDYMZIIASA-N 216.240 1.652 30 40 BDEB C#CCOc1ccc(/C=C/C(=O)O)cc1 26517014 FBWSQRWQAVNKLC-VMPITWQZSA-N 202.209 1.796 30 40 BDEB COc1cc2c3c(c1)/C(=N\N)CCN3CCC2 31719717 CJVBLSITOSCWPE-QINSGFPZSA-N 231.299 1.514 30 40 BDEB C=CCn1c(C#N)cc(N)c1N(CC)CC 225864017 YHHIZCRLRRZHSU-UHFFFAOYSA-N 218.304 1.974 30 40 BDEB C#CCOc1sc(C(=O)OC)c(O)c1Cl 96510968 VKLIJIDGRCKRPM-UHFFFAOYSA-N 246.671 1.906 30 40 BDEB C#CCOc1ccc(OC)cc1C(=O)O 48775325 BWXGNPBZBAZPHF-UHFFFAOYSA-N 206.197 1.405 30 40 BDEB Cc1cc(C#N)ccc1C(=O)Nc1cnccn1 97379992 XFVJKSIZSSOGBW-UHFFFAOYSA-N 238.250 1.909 30 40 BDEB N#Cc1ccc(I)cc1N 149564584 JYHXBOVXPZBEKN-UHFFFAOYSA-N 244.035 1.745 30 40 BDEB COc1ccccc1C(=O)Cn1cnc(C#N)n1 21914099 RNKZOYYKVLNWQJ-UHFFFAOYSA-N 242.238 1.041 30 40 BDEB N#Cc1ccc(C(=O)N2CCCC[C@@H]2CO)cc1 6471935 GQFWSXALLUWULF-CYBMUJFWSA-N 244.294 1.545 30 40 BDEB CCSc1[nH]c2[nH]cnc(=O)c2c1C#N 8618496 KPXOGMGGRPBUEC-UHFFFAOYSA-N 220.257 1.235 30 40 BDEB N#Cc1n[nH]c2cc(Cl)cc([N+](=O)[O-])c12 14983172 UGHXVZFALVMGAI-UHFFFAOYSA-N 222.591 1.996 30 40 BDEB in-vitro C#CCNC(=O)NCc1c(C)cc(C)nc1OC 67101209 SPLRHZBIBCGCQB-UHFFFAOYSA-N 247.298 1.139 30 40 BDEB C#C[C@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1OC 71921500 PICVFPKOXIZURM-QMMMGPOBSA-N 249.222 1.782 30 40 BDEB COc1ccc(OC)c(C#C[C@H](C)O)c1 95632959 CQUGZJJHMFXAPE-VIFPVBQESA-N 206.241 1.436 30 40 BDEB C=CCN1[C@@H]2CCCC[C@@H]2OC[C@]1(C#N)CO 1772820922 WWRNRXYOPCEPFW-AGIUHOORSA-N 236.315 1.070 30 40 BDEB COc1cc(C#N)ccc1O[C@@H]1CCCNC1 12359832 DQDILUBZRNIFAM-LLVKDONJSA-N 232.283 1.698 30 40 BDEB C/C(=N\NC(N)=S)c1cnc2ccccc2n1 16137152 DGPLSAQTNWIHKX-VIZOYTHASA-N 245.311 1.187 30 40 BDEB COc1ccc(CNCC#N)cc1OC 19905327 JNFPARMNHMVZNH-UHFFFAOYSA-N 206.245 1.317 30 40 BDEB N#CCNS(=O)(=O)Cc1ccccc1Cl 33734337 AGLRCCJUNNFOFX-UHFFFAOYSA-N 244.703 1.283 30 40 BDEB CN/C(N)=N/CC1(c2ccc(Cl)cc2)CC1 103338742 DALSJBGFBGKTJZ-UHFFFAOYSA-N 237.734 1.906 30 40 BDEB COc1cc(C(C)=O)ccc1OCC#N 19482751 XPKKOOKIKXZICN-UHFFFAOYSA-N 205.213 1.800 30 40 BDEB N/C(=N/O)c1ccccc1N1CCCCC1 15923780 NNFWEUCFGSDCTC-UHFFFAOYSA-N 219.288 1.771 30 40 BDEB C[C@H](C#N)CNC(=O)c1c(O)cc(F)cc1F 81791240 AJPVGSBAVBWCTO-ZCFIWIBFSA-N 240.209 1.560 30 40 BDEB CN(C)C(C)(C)C/N=C(\N)N1CCCCCC1 97015385 HMHNPQCXTFIYAJ-UHFFFAOYSA-N 240.395 1.517 30 40 BDEB COCCCn1ncnc1-c1cccc(C#N)c1 95971549 APHVMGODACOVDF-UHFFFAOYSA-N 242.282 1.853 30 40 BDEB C=C(C)COC(=O)c1ccccc1-n1cnnn1 32667657 HEZGVINGQYQRMH-UHFFFAOYSA-N 244.254 1.395 30 40 BDEB CCc1n[nH]c(Sc2ccc(N)cc2C#N)n1 70462474 FPXSJDXCVGAQMZ-UHFFFAOYSA-N 245.311 1.972 30 40 BDEB Cc1cccc(/C(CS(C)(=O)=O)=N\O)c1 96524448 QLENCRHMHUZABE-KHPPLWFESA-N 227.285 1.218 30 40 BDEB C[C@@H](/C(=N/O)c1cccc(F)c1)S(C)(=O)=O 96524495 LHYMRSLGFNCQRE-PCWSUNNMSA-N 245.275 1.437 30 40 BDEB N#CCN(Cc1ccccc1)[C@H](CO)C1CC1 95437982 NDOQWEPNFUQNDM-CQSZACIVSA-N 230.311 1.783 30 40 BDEB CCNC(=N[C@@H]1[C@H]2Cc3ccccc3[C@H]21)NCC 253369597 FKKAHUXGKZGAKX-BFHYXJOUSA-N 243.354 1.900 30 40 BDEB CC[C@H]1NC(=O)N(CC2(CC#N)CC2)C1=O 348750974 ALJVGOUOUSUVBZ-MRVPVSSYSA-N 221.260 1.011 30 40 BDEB CC1(C)OB(C23CC(O)(C2)C3)OC1(C)C 575441149 ISCZLGNHKHCCSO-UHFFFAOYSA-N 210.082 1.748 30 40 BDEB C=CCN(CCO)c1ccc(F)cc1[N+](=O)[O-] 96429765 HLFOYTZJUDXWDJ-UHFFFAOYSA-N 240.234 1.719 30 40 BDEB C=CCNC(=S)N/N=C1/CCc2ccccc21 35341596 JTGPPICOYPXMBO-QINSGFPZSA-N 245.351 1.987 30 40 BDEB C=CCNC(=O)C(=O)c1c[nH]c2ccccc12 4163092 RZHLHGHNERAFQF-UHFFFAOYSA-N 228.251 1.653 30 40 BDEB C#CCNC(=O)[C@H](C)Nc1cc(F)cc(F)c1 20367620 SQHYOPPXCYJOOZ-QMMMGPOBSA-N 238.237 1.515 30 40 BDEB C/C(=N\NC(N)=S)[C@@H]1C[C@H]2CC[C@@H]1C2 4566326 CNMKSHVOZNSRQB-NUFFPKKKSA-N 211.334 1.632 30 40 BDEB CC1=C2C=C[C@H]3C[C@H](O)[C@H](O)C[C@@H]3[C@@H]2CCC1=O 4759976 GFJXYOAERZJHJG-BLSOKALJSA-N 248.322 1.600 30 40 BDEB C=CCN1CCN(c2nccs2)CC1 54621233 YGSGFXKGZYQYFQ-UHFFFAOYSA-N 209.318 1.451 30 40 BDEB O=C1C=C(I)CC1 34586054 IROPXRINRLPOEM-UHFFFAOYSA-N 207.998 1.668 30 40 BDEB CCOc1ccc(/C(C)=N/NC(N)=S)cc1 5841627 TVBHBVRPBXKWCJ-MDWZMJQESA-N 237.328 1.643 30 40 BDEB N/N=C(C(=N/N)\c1ccccc1)/c1ccccc1 17992047 ZWPOAAKGAFHAEX-JTFWXBGUSA-N 238.294 1.712 30 40 BDEB CCN(CCC#N)C(=O)Cn1cnc(C)c1C 71904316 OHYJLWKLLNSLHK-UHFFFAOYSA-N 234.303 1.262 30 40 BDEB C=CCCC(=O)N[C@H]1CCc2nc(C)cn2C1 72282651 VUEARWXPXRMOTK-NSHDSACASA-N 233.315 1.589 30 40 BDEB C=CCO[C@H](C)C(=O)N1[C@H](C)COC[C@H]1C 89941333 CVFANANOAWDFNX-GMTAPVOTSA-N 227.304 1.213 30 40 BDEB CCn1nc(C(F)(F)F)cc1CC#N 72209553 JCSLDLDVHAWASM-UHFFFAOYSA-N 203.167 1.988 30 40 BDEB CO[C@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1C=O 218282204 RAZFYGCFPCQZSU-NXEZZACHSA-N 239.658 1.269 30 40 BDEB COCCC[C@H](N)B1OC(C)(C)C(C)(C)O1 196707276 URYFHXUGOVLANL-VIFPVBQESA-N 229.129 1.372 30 40 BDEB C=CCN1CCNCc2ccc(C)nc21 96199065 QDDQQYSYKYABQV-UHFFFAOYSA-N 203.289 1.486 30 40 BDEB C[C@@H](OC[C@H]1CO1)c1ccc2c(c1)OCO2 95096350 UNVXNVPCVOXXGC-SCZZXKLOSA-N 222.240 1.892 30 40 BDEB CN/C(N)=N/CCCCN1C[C@@H](C)C[C@H](C)C1 255960467 AOLBSFQWBAPKCQ-RYUDHWBXSA-N 240.395 1.279 30 40 BDEB C#CCCCCC(=O)Nc1nn(C)cc1C#N 97101419 YGNMSAZVHDMUQG-UHFFFAOYSA-N 230.271 1.424 30 40 BDEB C=C(C)C(=O)NCCP(=O)(OCC)OCC 138037529 OFHHCZMWRQEBFJ-UHFFFAOYSA-N 249.247 1.945 30 40 BDEB N#CCN1CCN(c2cccc(Cl)c2)CC1 19518213 BIGOTGAMVFQWPQ-UHFFFAOYSA-N 235.718 1.986 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnc(O)[nH]1 952986248 KAKDHNRRSUCTCI-DTORHVGOSA-N 233.271 1.439 30 40 BDEB CCOC1=C(O)C(=O)c2ccccc2C1=O 1275653 HYBPDYOUVYBYAM-UHFFFAOYSA-N 218.208 1.872 30 40 BDEB COC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1C(C)C 492628 HSQPQEKBIHGLEZ-GHMZBOCLSA-N 210.273 1.967 30 40 BDEB C=CCNC(=O)c1ccc2c(c1)OCCCO2 21876952 HSODUPJOASDRMA-UHFFFAOYSA-N 233.267 1.764 30 40 BDEB CCCCCCOCCOC[C@H]1CO1 6203372 XVZZGAJWCIEHOF-NSHDSACASA-N 202.294 1.999 30 40 BDEB CN(Cc1ccco1)C(=O)CSCC#N 42017443 DIRPXGBKEQJBTI-UHFFFAOYSA-N 224.285 1.495 30 40 BDEB c1cc2c(cc1COC[C@H]1CO1)OCO2 3389529 NZLSEGOANYTJBP-VIFPVBQESA-N 208.213 1.331 30 40 BDEB in-vitro NC(N)=N/N=C/c1ccccc1C(F)(F)F 6438442 KTAIFQOKKAMUDS-PJQLUOCWSA-N 230.193 1.313 30 40 BDEB CC(C)c1cc(C(=O)N(CC#N)C(C)C)nn1C 96467141 KXXREWAPXXWIPM-UHFFFAOYSA-N 248.330 1.918 30 40 BDEB COCCN1C(=O)[C@H](CC#N)c2ccccc21 218783049 UNPPZETVUSCGLO-LLVKDONJSA-N 230.267 1.677 30 40 BDEB N#Cc1ccc(CN(CCN)C2CC2)cc1 79420465 LLHSOQGEARCNEW-UHFFFAOYSA-N 215.300 1.481 30 40 BDEB N#Cc1ncn(CCOc2ccccc2Cl)n1 14143360 CHHDHTGPHHNWGB-UHFFFAOYSA-N 248.673 1.882 30 40 BDEB Cc1csc([C@@H](C)C/N=C(\N)N(C)C)n1 97375135 MTHZGVOOLGIUIU-ZETCQYMHSA-N 226.349 1.431 30 40 BDEB CO[C@H](CN=C(N(C)C)N(C)C)C(C)(C)C 252481774 CRRQMRYANCWZDD-SNVBAGLBSA-N 229.368 1.527 30 40 BDEB CNC(=NCc1ccc(F)c(COC)c1)NC 252508006 WZUSYDMLONQAEH-UHFFFAOYSA-N 239.294 1.267 30 40 BDEB COC(=O)c1sccc1NC(=O)CC#N 3179843 CBTIZGFRAOOIEI-UHFFFAOYSA-N 224.241 1.387 30 40 BDEB C=C1CCCN(C(=O)c2cnc(C)cn2)C1 585148470 KCODQDUBFGULLS-UHFFFAOYSA-N 217.272 1.577 30 40 BDEB CN(C)/C(N)=N/C[C@H]1CCCCS1 97371840 BHMBELQFMGSEIF-MRVPVSSYSA-N 201.339 1.148 30 40 BDEB CSc1ccc(/C=N/n2cnnc2)cc1 32457 CXNQXCKAYRFROT-AWNIVKPZSA-N 218.285 1.882 30 40 BDEB O=[N+]([O-])c1ccc(/C=N\n2cncn2)cc1 3204698 NUTHVJNTMVNENC-WZUFQYTHSA-N 217.188 1.069 30 40 BDEB NC(=S)N/N=C/c1ccc(Br)o1 13555063 HNKNESDIVDBPJC-YCRREMRBSA-N 248.105 1.209 30 40 BDEB C=C[C@H](C)ON1C(=O)c2ccccc2C1=O 40600 DPOPIOOTOIHQKS-QMMMGPOBSA-N 217.224 1.789 30 40 BDEB O=C(O)C#CC[C@@H](O)CCc1ccccc1 2041990 GLWSJJGROBIGJV-GFCCVEGCSA-N 218.252 1.458 30 40 BDEB C#CCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-] 21903268 AMRAXMIDLKGUAT-UHFFFAOYSA-N 238.630 1.611 30 40 BDEB C[C@H](Cn1cccn1)NCc1ccccc1C#N 42269769 WDJMEBCCNIPHLE-GFCCVEGCSA-N 240.310 1.933 30 40 BDEB CN/C(S)=N/N=C(/C)c1cccs1 5725155 IENHATQPIVISIL-POHAHGRESA-N 213.331 1.977 30 40 BDEB CC(=O)[C@H](C#N)c1nnc2n1CCCCC2 15987001 ZYQLUAQZRVDRQV-VIFPVBQESA-N 218.260 1.201 30 40 BDEB N#Cc1cccc(NC(=O)Cn2cccn2)c1 19847064 PEOYEWSIUUZYPP-UHFFFAOYSA-N 226.239 1.393 30 40 BDEB O=C1C[C@@H](O)C=C1CCCCCCCO 39349332 IUWYHMZSXNYIPM-NSHDSACASA-N 212.289 1.579 30 40 BDEB CCc1ccc2nc(N=C(N)N)sc2c1 85389184 BMERZALZHLQKGY-UHFFFAOYSA-N 220.301 1.764 30 40 BDEB COC(=O)c1cccc(C(=O)OC)c1C#N 328578511 NSCPHKARVJYUAF-UHFFFAOYSA-N 219.196 1.131 30 40 BDEB COc1ccc(NC(=O)NC[C@@H]2CO2)cc1 95096962 FCOVDWZAYUETLW-SNVBAGLBSA-N 222.244 1.216 30 40 BDEB C#CCCCCC(=O)Nc1cnns1 191286729 DODHUECMPJRKIH-UHFFFAOYSA-N 209.274 1.670 30 40 BDEB C[C@@H](C#N)CNC(=O)CCC(=O)OC(C)(C)C 192418940 OJESINLSPRLKAN-VIFPVBQESA-N 240.303 1.384 30 40 BDEB C=C(C)CN1CCN(C(=O)OCC)CC1 40007918 UYPIGHGJAFTRHT-UHFFFAOYSA-N 212.293 1.337 30 40 BDEB N#Cc1c([N+](=O)[O-])nnc2ccccc12 111623 OYMKDTIKLZKLLE-UHFFFAOYSA-N 200.157 1.410 30 40 BDEB CO[C@@H]1C=C(Br)C(=O)[C@@H](C)O1 1566115 SZEBFBITOQGJBK-XINAWCOVSA-N 221.050 1.226 30 40 BDEB C#C[C@@H](C)OC(=O)c1ccc(CNC(C)=O)cc1 96442437 PVZTXHMTBACFBX-SNVBAGLBSA-N 245.278 1.501 30 40 BDEB C=C(C)CNC(=S)Nc1ccccc1C(N)=O 6238236 SLYJXBSBMPUXGZ-UHFFFAOYSA-N 249.339 1.648 30 40 BDEB C[C@H](C#N)CN(C)C(=O)/C=C/c1ccco1 58363956 DZDOKSWQNJZOFN-BRAIEQGRSA-N 218.256 1.911 30 40 BDEB C/N=C(/NC)NC[C@H](c1ccc(C)cc1)N(C)C 65502983 MAGVPUFDQKVNRD-CYBMUJFWSA-N 248.374 1.393 30 40 BDEB CN(C)C(=O)Oc1cccc(OCC#N)c1 4671297 RZXXRVVLIRCKSF-UHFFFAOYSA-N 220.228 1.649 30 40 BDEB CCOC(=O)c1cc(C#N)c(C(=O)OCC)cn1 34068806 QWUQGCLRCSILGB-UHFFFAOYSA-N 248.238 1.307 30 40 BDEB CC[C@H](C)Sc1ncc(C#N)c(N)n1 77910528 UDLGMOYPRISEMH-LURJTMIESA-N 208.290 1.821 30 40 BDEB CN(Cc1ccccc1C#N)[C@@H]1CCCNC1 85332567 QPPZEYZCRVFEDU-CQSZACIVSA-N 229.327 1.742 30 40 BDEB CNC(=NCCc1cc2ccccc2o1)NC 225407971 UBKQIUAEHRDZKA-UHFFFAOYSA-N 231.299 1.770 30 40 BDEB N#CCCCn1nc(C(F)(F)F)ccc1=O 96484283 GNTYVHQKFLRKGD-UHFFFAOYSA-N 231.177 1.566 30 40 BDEB C=CCNC(=O)Nc1nc(C)cc(N(C)C)n1 282813638 OYPUASJJWWJQSR-UHFFFAOYSA-N 235.291 1.159 30 40 BDEB NC(=S)N/N=C1/CCc2ccccc2C1 16958301 PRPQTKXPDREXDT-RAXLEYEMSA-N 219.313 1.365 30 40 BDEB C=CCN(CC(=O)O)C(=O)C1CCCC1 86138077 HSNXAHAGBSGGHB-UHFFFAOYSA-N 211.261 1.276 30 40 BDEB C=C(Cl)CN1CCN([C@@H](C)COC)CC1 95432015 QTMUKVDYIVAJKQ-NSHDSACASA-N 232.755 1.391 30 40 BDEB C=CCNC(=O)C(=O)Nc1ccc(C)c(F)c1 5251180 KZRHRIHBQLZIEK-UHFFFAOYSA-N 236.246 1.375 30 40 BDEB Cc1ccc(S(=O)(=O)O[C@H]2CCOC2)cc1 34165053 WWCNXHYRAKUQDB-JTQLQIEISA-N 242.296 1.489 30 40 BDEB in-vitro CC1=C/C(=N\c2ccc(N)cc2)C(N)=CC1=O 100451980 GOZVPMMPDBVUKE-FOWTUZBSSA-N 227.267 1.713 30 40 BDEB CC(=O)C1=C(C(=O)O)SC2=C(CCCC2)N1 100203738 MCZAXOXJNFRUEU-UHFFFAOYSA-N 239.296 1.994 30 40 BDEB CC[C@H](CC#N)NC(=O)c1cnn2c1CCCC2 97140595 PTIKUUOQAGTOLX-SNVBAGLBSA-N 246.314 1.641 30 40 BDEB N#Cc1nccn1CCc1ccc([N+](=O)[O-])cc1 94939770 USSURUFJIUNSKB-UHFFFAOYSA-N 242.238 1.906 30 40 BDEB N#Cc1cncc(I)c1O 96510530 QTBJCVGYQDMUCZ-UHFFFAOYSA-N 246.007 1.263 30 40 BDEB COC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@H]1[N+](=O)[O-] 247817401 GQECTTSRFRRDHT-CKYFFXLPSA-N 246.222 1.112 30 40 BDEB C[C@H]1C[C@@H]1C(=O)OCc1ccnc(C#N)c1 75104116 PGODHTFBUHQQQP-KWQFWETISA-N 216.240 1.652 30 40 BDEB C=CCN1[C@@H]2CCCC[C@H]2OC[C@]1(C#N)CO 1772820925 WWRNRXYOPCEPFW-UPJWGTAASA-N 236.315 1.070 30 40 BDEB CC(C)NC(=O)c1ccc(/C=N\N(C)C)cc1 17058443 ITPDOHHVMQGSLJ-ZROIWOOFSA-N 233.315 1.720 30 40 BDEB CCCC/C(=N/N=C(N)N)c1ccc(F)cc1 17327438 DFCSMZLIPXUWKR-WJDWOHSUSA-N 236.294 1.993 30 40 BDEB CC(C)(C)C(=O)O/N=C(\N)c1cccnc1 8556137 CKBWEIKTHHCDKM-UHFFFAOYSA-N 221.260 1.291 30 40 BDEB C[C@H]1CN(C(=O)C(C)(C)C#N)CC(C)(C)O1 44479182 QTWPQNDMUIRFHE-VIFPVBQESA-N 224.304 1.562 30 40 BDEB C=CCNC(=O)NC[C@](C)(O)c1ccccc1 70962450 PFMDSXHLBQBZRC-ZDUSSCGKSA-N 234.299 1.379 30 40 BDEB Cc1csc(Cn2c(C)nc(C#N)c2C#N)n1 195574488 GQTVVHKZNDFTAA-UHFFFAOYSA-N 243.295 1.748 30 40 BDEB C=CCn1cc([C@H](O)C2(CN)CCC2)cn1 85396012 GJVVEZHECBYFKW-NSHDSACASA-N 221.304 1.232 30 40 BDEB CCOc1ccccc1C(=O)NC[C@@H]1CO1 95096886 HUVGMYQKKUIUNZ-SECBINFHSA-N 221.256 1.214 30 40 BDEB CCN(CC)c1nn(-c2ccccc2)nc1C#N 256047500 MTQGSFXDJGTJJG-UHFFFAOYSA-N 241.298 1.985 30 40 BDEB C[C@@H](CO)Nc1nc(C(F)(F)F)ccc1C#N 75139819 BWTRTZGTXFBRLK-LURJTMIESA-N 245.204 1.765 30 40 BDEB CC/N=C(/NCC)NCCc1csc(C)n1 79335530 GTEDPFFCFXJQLL-UHFFFAOYSA-N 240.376 1.569 30 40 BDEB CN(C)c1ccc(/C=N/CCCO)cc1 18011420 NJJCIINAJQNSEH-JLHYYAGUSA-N 206.289 1.554 30 40 BDEB O=[N+]([O-])c1cc(/C=N/O)c(O)c([N+](=O)[O-])c1 2572306 LGMSRSMMJRQAHW-FPYGCLRLSA-N 227.132 1.017 30 40 BDEB Cc1ccc(NC(=O)Cn2cnc(C#N)n2)cc1 12791985 JTAADLKHZIGWDH-UHFFFAOYSA-N 241.254 1.097 30 40 BDEB C#Cc1cccc(NC(=O)CCn2cccn2)c1 41638561 ZSKDCPMOXWAFAU-UHFFFAOYSA-N 239.278 1.893 30 40 BDEB Cn1ccc(-c2ccccc2)c(C#N)c1=O 1398229 XJMXHTQZLWXEDW-UHFFFAOYSA-N 210.236 1.924 30 40 BDEB Cc1nn(C)c(C)c1C(=O)/C=C/N(C)C 2538899 FUYVQGHVVGKFQV-VOTSOKGWSA-N 207.277 1.295 30 40 BDEB Cc1ccc(C)n1CCCCNC(=O)CC#N 3671909 MGJJJEARGDPUTB-UHFFFAOYSA-N 233.315 1.915 30 40 BDEB Cc1csc(S(=O)(=O)CCCC#N)n1 97097892 NJLQJVRSSUMFHE-UHFFFAOYSA-N 230.314 1.529 30 40 BDEB C=C(C)CNC(=O)NCCc1ccncc1C 119558672 SCBIOBRBGAHXMU-UHFFFAOYSA-N 233.315 1.808 30 40 BDEB COc1ccc(CNCC#N)c(OC)c1 31816421 DOVKINZSEUSJDC-UHFFFAOYSA-N 206.245 1.317 30 40 BDEB Cn1ncc2cc(/C(Cl)=N/O)ccc21 514252400 BRUMZZDLXWZMIO-XFXZXTDPSA-N 209.636 1.948 30 40 BDEB O=C(NCC#Cc1ccccc1)NC1CC1 49370074 VVVXDRZLAVZRDJ-UHFFFAOYSA-N 214.268 1.500 30 40 BDEB C=CCCC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 97107574 XIPMNMILYAMBCT-UHFFFAOYSA-N 245.282 1.439 30 40 BDEB C=CCNC[C@H](O)CSc1cccs1 2159496 IXOCGJIWZWSIHA-VIFPVBQESA-N 229.370 1.977 30 40 BDEB CC[C@H](Oc1ccc(C#N)cc1)C(=O)O 13609260 GZCMZWXXAXPCOG-JTQLQIEISA-N 205.213 1.800 30 40 BDEB CC/C(=N\N=C(N)N)c1ccc(C)cc1 17013899 ICNQONYPVNZQSO-GXDHUFHOSA-N 204.277 1.383 30 40 BDEB Cc1cccnc1Cn1ccc(C)c(C#N)c1=O 97141163 LFDHWBQERNKLKG-UHFFFAOYSA-N 239.278 1.780 30 40 BDEB COc1ccnc(NCc2cccnc2)c1C#N 1401885 YZTZNPDIKKDNPU-UHFFFAOYSA-N 240.266 1.969 30 40 BDEB COc1ccc(OC)c(C(=O)/C=C\C(=O)O)c1 100410025 KNDFIEKDZCTWHM-XQRVVYSFSA-N 236.223 1.527 30 40 BDEB C=CCNCc1cnc(NC(C)C)nc1 62717621 LMACALQJFJBZGQ-UHFFFAOYSA-N 206.293 1.573 30 40 BDEB CCc1nc(CCN=C(NC)NC)sc1C 66246017 XIYTZPGKSABKAV-UHFFFAOYSA-N 240.376 1.351 30 40 BDEB N#Cc1ncn(-c2ncnc3sccc23)n1 12815920 ZNZOGJHGVBIPBY-UHFFFAOYSA-N 228.240 1.144 30 40 BDEB O=S1(=O)CC[C@H](/N=C/c2cccc(F)c2)C1 16742197 WKEXDUYHORFISA-DELQEKLWSA-N 241.287 1.432 30 40 BDEB C[C@H]1NC(=O)N(c2cccc(C#N)c2)C1=O 36756163 HHKJQOLZUKKKRD-SSDOTTSWSA-N 215.212 1.003 30 40 BDEB C=C(C)COc1c(CC(=O)O)cnn1C 72226176 BBVCBHGLSNHIAX-UHFFFAOYSA-N 210.233 1.002 30 40 BDEB C#CCNC(=O)NCc1ccccc1Cl 32862698 RWLLVYZLMJEAAV-UHFFFAOYSA-N 222.675 1.772 30 40 BDEB O=C[C@H]1C[C@@H]1S(=O)(=O)c1ccccc1 217983720 KUTNLWOFAGJDLI-SCZZXKLOSA-N 210.254 1.048 30 40 BDEB C/N=C(/NCCCCC#N)N[C@@H]1C[C@@H]1C 83899666 BZBQTJNYQXFNOY-VHSXEESVSA-N 208.309 1.254 30 40 BDEB Cc1csc(C(=O)NCC#CCN(C)C)c1 75164339 CKCHTCSDAKLQND-UHFFFAOYSA-N 236.340 1.351 30 40 BDEB CCn1c(/C(C#N)=N/O)nc2ccccc21 96316538 FNQGBDAGOWMUND-NTEUORMPSA-N 214.228 1.758 30 40 BDEB CO[C@H]1[C@H]2CC[C@H]1N(c1ccc(C#N)cn1)C2 247956746 OVHOBEQOENQSNM-LOWVWBTDSA-N 229.283 1.567 30 40 BDEB C[C@@H](C#N)NC(=O)c1ccc2c(c1)OCCCO2 68925561 UCLMSJRHZMEOKB-VIFPVBQESA-N 246.266 1.490 30 40 BDEB C=CCC[C@@H](CC)N[C@@H]1CCCNC1=O 95421376 LSILJJFZXCVLHR-GHMZBOCLSA-N 210.321 1.599 30 40 BDEB CCOC(=O)c1[nH]c(C)c(/C=N\O)c1C 13739153 NVDOQYLZBWQRSZ-WZUFQYTHSA-N 210.233 1.616 30 40 BDEB N/N=C(\c1ccc(Cl)cc1)N1CCOCC1 17105960 VQUOXJSYYUENBE-SDNWHVSQSA-N 239.706 1.293 30 40 BDEB N#Cc1c(F)cccc1N1CCCOCC1 110387831 WUWZXLXNESROTO-UHFFFAOYSA-N 220.247 1.924 30 40 BDEB CCCCCCCCNC(=O)C(=O)NC 103768655 OCVZGAOFPUZJPR-UHFFFAOYSA-N 214.309 1.209 30 40 BDEB N#CCN1CCC(C(=O)NC2CCCCC2)CC1 49442786 BCJNAVANDAAZID-UHFFFAOYSA-N 249.358 1.671 30 40 BDEB C/C(=N\Nc1ccc2nncn2n1)c1ccco1 4956082 ZBVMZNLTJHSROM-MDWZMJQESA-N 242.242 1.553 30 40 BDEB C=C(C)COc1cccc(O[C@H](C)C(N)=O)c1 92923023 XMIWTDHTIZOFFI-SNVBAGLBSA-N 235.283 1.894 30 40 BDEB N#CC1(NC(=O)c2ccc3[nH]ccc3c2)CC1 71915499 KNMHDAJQDQOONT-UHFFFAOYSA-N 225.251 1.954 30 40 BDEB CC(C)c1cc(C(=O)N[C@@H](C#N)C2CC2)n(C)n1 95963036 OCOOEXFNFBDDDL-NSHDSACASA-N 246.314 1.575 30 40 BDEB O=C1CS/C(=N/C=N/c2ccc(F)cc2)N1 226820295 RUEPABGFBQTRGJ-UHFFFAOYSA-N 237.259 1.705 30 40 BDEB O=S1(=O)CC/C(=N\O)c2ccsc21 100915746 KXOYVFLDMXQWAI-SOFGYWHQSA-N 217.271 1.104 30 40 BDEB N#CC1(C#N)[C@H](c2ccc(F)cc2)[C@H]1C(N)=O 5863939 ZERARCKFWRIWRU-ZJUUUORDSA-N 229.214 1.058 30 40 BDEB N#Cc1ccc(OCCCn2ccnn2)cc1 128044584 SRFMVPNNVPRKSI-UHFFFAOYSA-N 228.255 1.619 30 40 BDEB C[C@@H](NC[C@@H]1CO1)[C@@H]1COc2ccccc2O1 4024054 ASWWZSSOKRTFCQ-BREBYQMCSA-N 235.283 1.203 30 40 BDEB C#CCNC(=O)C1(c2ccccc2)CCC1 41974180 WAHCHMLSHONSLR-UHFFFAOYSA-N 213.280 1.858 30 40 BDEB Cc1csc(CNC(=O)CSCC#N)n1 42040437 GPAPCNGFQRDYCH-UHFFFAOYSA-N 241.341 1.325 30 40 BDEB CC(C)(C)N/C(N)=N/CCCOCC1CC1 69705515 AYFWZRVUGNPIRY-UHFFFAOYSA-N 227.352 1.506 30 40 BDEB CCc1c(C)c(C#N)c2n(c1=O)C[C@H](C)O2 4786548 DANKNYDPEUIIOA-ZETCQYMHSA-N 218.256 1.372 30 40 BDEB C=CC(=O)O/N=C(/N)c1ccc(Cl)cc1 68593542 KAHKDWZHMZKYRS-UHFFFAOYSA-N 224.647 1.690 30 40 BDEB in-vitro CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(F)cc1 218535905 CVQBLZMYQAVSTF-GARJFASQSA-N 239.271 1.476 30 40 BDEB CN(C)[C@H](C#N)C(=O)c1ccc(Cl)cc1 31670234 VUHFBNFIKJJYKD-SNVBAGLBSA-N 222.675 1.976 30 40 BDEB CC(C)(C)OC(=O)N1CCC[C@H]1CC=O 71606869 DCUJWFJDQRXQBK-VIFPVBQESA-N 213.277 1.975 30 40 BDEB N#Cc1c(O)nc2c(c1C(=O)O)CCCC2 82368688 DMUFHGVZJZIGCG-UHFFFAOYSA-N 218.212 1.236 30 40 BDEB C=CCCC(=O)N[C@@H]1CC(=O)N([C@H]2C[C@H]2C)C1 96432020 LCUCDWCQRLCHQX-MXWKQRLJSA-N 236.315 1.078 30 40 BDEB Cc1ccc(NC(=O)NC[C@H]2CO2)cc1 95097000 UFHAUDLXXWEIBB-JTQLQIEISA-N 206.245 1.515 30 40 BDEB Cc1nc(Nc2ccccc2)c(C#N)c(=O)[nH]1 8655531 JSQNYHIPAOWHCI-UHFFFAOYSA-N 226.239 1.694 30 40 BDEB Cc1nnc(NC[C@H]2CCCO2)c(C#N)c1C 24052566 ZOMQZZGMUZPOSJ-SNVBAGLBSA-N 232.287 1.556 30 40 BDEB C=CCN[C@@H]1CCCC[C@H]1[S@@](=O)CC 108480725 XXFRUDOBXDWEJT-JTNHKYCSSA-N 215.362 1.842 30 40 BDEB C/N=C(/NC)NCc1ccc(C)cc1C 57887154 UDXRKKSPHFBSRG-UHFFFAOYSA-N 205.305 1.598 30 40 BDEB c1cc2c(c(OC[C@@H]3CO3)c1)OCCO2 2275759 DOGPQVKVYVMFRU-QMMMGPOBSA-N 208.213 1.235 30 40 BDEB C#Cc1cccc(NC(=O)NCCCO)c1 65550861 YSSWHEQBMDUILV-UHFFFAOYSA-N 218.256 1.172 30 40 BDEB N#CCC(=O)N1CCC[C@@H](C(F)(F)F)C1 88421637 OJNBTRWYFQEUHU-SSDOTTSWSA-N 220.194 1.701 30 40 BDEB CC(C)N(Cc1ccccc1C#N)C(=O)[C@H](C)N 79420309 ZVXSEFSDQCDJOW-NSHDSACASA-N 245.326 1.642 30 40 BDEB CN1CCC(=O)/C(=C/c2ccccc2)C1 31819525 BDUHZWSOKZFPEJ-FMIVXFBMSA-N 201.269 1.975 30 40 BDEB C#CC[C@H](OC(=O)c1cccn1C)C1CC1 79208969 MFJZACXXXSPBMC-LBPRGKRZSA-N 217.268 1.984 30 40 BDEB C#CCNC(=O)c1oc2c(c1C)C(=O)CCC2 41687335 ZOCFQCICYLWFDV-UHFFFAOYSA-N 231.251 1.470 30 40 BDEB N#Cc1ccnc(N2CCC(CF)CC2)n1 295093658 ZOBLAJBJDZDDTN-UHFFFAOYSA-N 220.251 1.534 30 40 BDEB C=CCN(CC=C)/N=N\c1nc[nH]c1C(N)=O 104140758 IPHZJMAEBGGXBQ-PFONDFGASA-N 234.263 1.181 30 40 BDEB NC(N)=Nc1ccc(N2CCCCCC2)cc1 56895821 RTFQJNUFWMCKSD-UHFFFAOYSA-N 232.331 1.972 30 40 BDEB N#Cc1ccc(OCC(=O)NC2CC2)cc1 5062253 YDAJGLSLIGIDCK-UHFFFAOYSA-N 216.240 1.216 30 40 BDEB COC(=O)[C@@]1(C)O[C@]12CCc1ccccc12 85657739 UNIQAXMWYOMREA-OLZOCXBDSA-N 218.252 1.790 30 40 BDEB C=CCOc1ccc(/C=N\NC(N)=S)cc1 33838983 USOSCKMQLYKTNZ-JYRVWZFOSA-N 235.312 1.419 30 40 BDEB CC[C@H](CC#N)NC(=O)Nc1cccnn1 97163322 PGSCCFBNLNSKQF-MRVPVSSYSA-N 219.248 1.290 30 40 BDEB CCOC(=O)[C@]1(C)O[C@@]12CCO[C@@H](C)C2 12652929 QRRLJOPJLWRZQP-INTQDDNPSA-N 214.261 1.276 30 40 BDEB biogenic O=C1C(Cl)=C(N2CC2)C(=O)c2ccccc21 1668434 CENRWQNKDFNADP-UHFFFAOYSA-N 233.654 1.832 30 40 BDEB C[C@@H]1CN(C2=CC(=O)CCC2)C[C@@H](C)O1 3181368 UWKQTBRFDQZZRN-NXEZZACHSA-N 209.289 1.733 30 40 BDEB C(=N/Nc1ncnc2[nH]cnc12)\c1cccs1 3894805 BGOIFGZUMZRGHS-SYZQJQIISA-N 244.283 1.860 30 40 BDEB CNc1sc2c(O)cc(=O)[nH]c2c1C#N 8970595 JXFBVECHBDPZSK-UHFFFAOYSA-N 221.241 1.209 30 40 BDEB CCN1CCN(Cc2ccccc2C#N)CC1 19483901 HKMBFBUOLAFDBA-UHFFFAOYSA-N 229.327 1.696 30 40 BDEB CN(C)CCCN[C@H](CC#N)CCC#N 31719699 FSQFEECLDARRLK-NSHDSACASA-N 208.309 1.114 30 40 BDEB Cc1ccc(S(=O)(=O)O[C@@H](C)CO)cc1 34160151 UADUJNAWMVEFHR-VIFPVBQESA-N 230.285 1.081 30 40 BDEB N#Cc1nccnc1N1C[C@H]2CCC[C@H]2C1 148309651 ROPWNSAQHRMCST-AOOOYVTPSA-N 214.272 1.585 30 40 BDEB N#Cc1cnn(CCc2ccccc2)c1N 39075774 FGWVIQWGHLKUCM-UHFFFAOYSA-N 212.256 1.580 30 40 BDEB CC1(C)OB([C@@]23CCNC[C@@H]2C3)OC1(C)C 1535542749 XEFVCHBBSUAOBT-JOYOIKCWSA-N 223.125 1.832 30 40 BDEB CCn1nc(OCc2ccccc2)c(C#N)c1N 225830052 CCCGKBFPGYOODE-UHFFFAOYSA-N 242.282 1.936 30 40 BDEB N#Cc1c(Cc2ccccc2F)noc1N 225849560 PCGQBUQVKUPYBG-UHFFFAOYSA-N 217.203 1.858 30 40 BDEB CN(CC/N=C(/N)NC1CC1)C1CCCCC1 225529280 BBFBTAURNXNNMZ-UHFFFAOYSA-N 238.379 1.318 30 40 BDEB N#Cc1c(N)cc(N)nc1N1CCCCC1 44018786 MQVFKNRZTODPQQ-UHFFFAOYSA-N 217.276 1.108 30 40 BDEB CCS(=O)(=O)C/C(=N/O)c1cccc(F)c1 96524463 KLIILFLYMWRDQS-BENRWUELSA-N 245.275 1.439 30 40 BDEB N/C(=N/C1CC1)NCCc1ccsc1 52044618 FTKMAMHBQUSPCB-UHFFFAOYSA-N 209.318 1.357 30 40 BDEB C[C@@H](O)CC#Cc1ccc(N(C)C)cc1 95633024 KXJWCVMRFXZGMB-LLVKDONJSA-N 203.285 1.875 30 40 BDEB O=C1C=CC(=O)C(c2ccccc2[N+](=O)[O-])=C1 97978838 ARIXMRYIRAVZJZ-UHFFFAOYSA-N 229.191 1.686 30 40 BDEB in-vitro C=CCSCCN=C(NCC)NCC 76105396 HUECSQLSKHCYOE-UHFFFAOYSA-N 215.366 1.481 30 40 BDEB CNC(=S)N/N=C\c1ccc([N+](=O)[O-])s1 5063034 QFRFYLOPDGWXPF-WTKPLQERSA-N 244.301 1.084 30 40 BDEB N#Cc1ccnc(NC2CCOCC2)c1 36319847 DONLLWLKCIOSAI-UHFFFAOYSA-N 203.245 1.544 30 40 BDEB N#CCN1CCN(c2cccc(F)c2C#N)CC1 29858485 DORTZELCCYPHQB-UHFFFAOYSA-N 244.273 1.343 30 40 BDEB C=CCNC(=O)[C@H](C)N1CCC[C@@H](C)C1 52635158 FOBPUHLBRIKUGJ-MNOVXSKESA-N 210.321 1.409 30 40 BDEB CCOC(=O)[C@@H]1O[C@@H]1C(Cl)(Cl)Cl 1717204 RBBLXYPYAFKWHX-DMTCNVIQSA-N 233.478 1.687 30 40 BDEB N#CCSCC(=O)Nc1cccnc1 41794950 PTLXXDLVZQKILH-UHFFFAOYSA-N 207.258 1.277 30 40 BDEB CCN(CC(N)=O)[C@H](C)c1ccc(C#N)cc1 42741492 RVQAHOJCURBUMA-SNVBAGLBSA-N 231.299 1.426 30 40 BDEB N#C[C@H]1CN(Cc2ccccc2F)CCO1 106307564 JBRAPAOIBVQGST-NSHDSACASA-N 220.247 1.550 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C/c2ccccc2)n1 7026680 VGHMMSWSJBDFKP-MDWZMJQESA-N 228.255 1.524 30 40 BDEB C=CCNC(=O)N[C@@H]1CSC1(C)C 282903055 UJWJVPNQJWFZPQ-SSDOTTSWSA-N 200.307 1.366 30 40 BDEB N#Cc1ccc(N2CCC[C@@H](O)C2)c(F)c1 40452485 MEUFQXHQAZLQGD-SNVBAGLBSA-N 220.247 1.658 30 40 BDEB CC(C)(C)OC(=O)N1CCC(=O)C[C@@H]1C#N 84249995 HROHETMZFUKGJM-MRVPVSSYSA-N 224.260 1.479 30 40 BDEB CN(C)/C=C(\C=[N+](C)C)c1ccccc1 49611607 MRKQUPDPSLIXKQ-UHFFFAOYSA-N 203.309 1.932 30 40 BDEB CC[C@@H](C)[C@H](N)B1OC(C)(C)C(C)(C)O1 195752055 VDECHCPFYLBXRO-BDAKNGLRSA-N 213.130 1.991 30 40 BDEB C[C@@H]1C[C@@H]2O[C@@H]2CN1C(=O)OC(C)(C)C 252479670 BJRIOZBLAYIWJA-HRDYMLBCSA-N 213.277 1.783 30 40 BDEB C=C(C)Cn1ccc2ccn(C)c2c1=O 89508475 JJQKNUDQUYMFJW-UHFFFAOYSA-N 202.257 1.916 30 40 BDEB N#Cc1ccc(N2CC[C@@]3(CCOC3)C2)nc1 96462084 XWXAXOFTRNNMBF-CYBMUJFWSA-N 229.283 1.570 30 40 BDEB COc1ccc(OC)c(C[C@H](C#N)C(=O)O)c1 19730255 NZZIPZRDXHRVHA-SECBINFHSA-N 235.239 1.471 30 40 BDEB CC/C(=N\NC(N)=S)c1ccc(C)cc1 8130323 RNMLVOIUZBMIJR-JLHYYAGUSA-N 221.329 1.942 30 40 BDEB CC(=O)/C(=N\Nc1ccccc1)N1CCOCC1 100068293 GHDJXVBWCCHMGU-FYWRMAATSA-N 247.298 1.333 30 40 BDEB C=CCOC(=O)CSCC(=O)OCC=C 1675049 ABEBWTHQUYXXHD-UHFFFAOYSA-N 230.285 1.178 30 40 BDEB O=C1NC(=O)/C(=N/Nc2ccccc2)S1 100746929 TYNZBQSLKBLMDX-WQLSENKSSA-N 221.241 1.395 30 40 BDEB COc1ccc(C(=O)/C=C\N(C)C)cc1 100338453 FXNAUCNJLHEGGF-HJWRWDBZSA-N 205.257 1.953 30 40 BDEB C/C(=N\Nc1ccc(F)c(F)c1)C(=O)O 100039565 LSTGHCMWOIFMAN-LFYBBSHMSA-N 214.171 1.837 30 40 BDEB CN(CC#N)/N=N\c1ccc(C(N)=O)cc1 104194140 RSJGJZFAAWYSMS-YPKPFQOOSA-N 217.232 1.240 30 40 BDEB C=CCOc1cccc2c1CCNC2=O 26424300 RVOVWSHGFGIHLY-UHFFFAOYSA-N 203.241 1.537 30 40 BDEB CCOC(=O)c1ccc(C#N)c(S)n1 14093431 AIVAUGDZZWSQFQ-UHFFFAOYSA-N 208.242 1.419 30 40 BDEB N#CCN1CCN(c2ccccc2C#N)CC1 65624487 FHNMEWOXSXKYSW-UHFFFAOYSA-N 226.283 1.204 30 40 BDEB Cc1ccc(SCC(=O)NCC#N)cc1 4722547 MRRFWLAPBXYGPK-UHFFFAOYSA-N 220.297 1.727 30 40 BDEB CN(CC#N)C(=O)[C@H]1C[C@H]1c1cccc(F)c1 69521313 WZPICMWHSMGEDD-RYUDHWBXSA-N 232.258 1.911 30 40 BDEB N#Cc1ccc(C(=O)NC[C@@H]2CCCS2)nc1 96462169 IXSOEDQSTDBEFY-JTQLQIEISA-N 247.323 1.579 30 40 BDEB Cc1ccc(CN2CC(O)(CC#N)C2)s1 225567032 OHKAAGKFSMQLIR-UHFFFAOYSA-N 222.313 1.517 30 40 BDEB N#Cc1cnn(-c2ccccc2[N+](=O)[O-])c1N 20078719 FRKWUGANTHEAHA-UHFFFAOYSA-N 229.199 1.234 30 40 BDEB in-vitro N#CCCNC(=O)CN1CC[C@@H]2CCCC[C@H]2C1 40473960 KFZRSLLTURWYME-STQMWFEESA-N 249.358 1.528 30 40 BDEB COc1ccc(C#CC(=O)O)c(OC)c1 1706036 XNZOFKVGVSEHPS-UHFFFAOYSA-N 206.197 1.140 30 40 BDEB Cn1c(SCC#N)nnc1-c1ccc(O)cc1 4130565 QJFJSATZPMTYOE-UHFFFAOYSA-N 246.295 1.803 30 40 BDEB N#Cc1cnccc1I 12359445 CJKHIIQONPNAIP-UHFFFAOYSA-N 230.008 1.558 30 40 BDEB in-vitro CCCCN(C)S(=O)(=O)N(CC)CCC#N 71904714 CGBVMNGONXSNCK-UHFFFAOYSA-N 247.364 1.199 30 40 BDEB C#CCNC(=O)c1nccc2ccccc12 43513160 SOAKCIINPMBCMA-UHFFFAOYSA-N 210.236 1.598 30 40 BDEB CCN(CCC/N=C(\N)N(C)C)c1ccccc1 170908671 AQGBNCYKMZQSTO-UHFFFAOYSA-N 248.374 1.779 30 40 BDEB COc1ccccc1C(=O)N(CC#N)C1CC1 57518467 DDIHKRVKTZZKEY-UHFFFAOYSA-N 230.267 1.823 30 40 BDEB C=CCOC(=O)C1(C)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2O1 108234432 NCFQFXLHJKOXEF-IMSYWVGJSA-N 206.241 1.305 30 40 BDEB biogenic N#CCNC(=O)CCOc1ccccc1Cl 58291715 JSTJKGSFDXWDKI-UHFFFAOYSA-N 238.674 1.749 30 40 BDEB N#CC1(NC(=O)C2CCOCC2)CCCCC1 59693919 NGTVVCWAYGBBGT-UHFFFAOYSA-N 236.315 1.756 30 40 BDEB C/N=C(/NCCCOCC(C)C)N[C@@H]1C[C@@H]1C 95397722 NNRITKKUWBAEGS-NWDGAFQWSA-N 241.379 1.623 30 40 BDEB CCN(C)CCNC(=O)Nc1ccc(C#N)cc1 49337588 ZVMUWLXGMVSAEV-UHFFFAOYSA-N 246.314 1.631 30 40 BDEB N#CCCNC(=O)CN1CCC[C@H]2CCCC[C@H]21 40473963 TXDDMPNPIMTGPM-CHWSQXEVSA-N 249.358 1.671 30 40 BDEB Cc1ncncc1B1OC(C)(C)C(C)(C)O1 203614345 SXLFONKXBNYYRU-UHFFFAOYSA-N 220.081 1.084 30 40 BDEB in-vitro CCCC[C@H](/C=N/NC(N)=S)C(=O)OCC 16941911 PURNANOGAJGIFY-LQGZHCLWSA-N 245.348 1.175 30 40 BDEB O=C1COC(=O)/C1=C\C=C/c1ccccc1 17353350 HZAVHIVLIDGUTC-XGBXBTFKSA-N 214.220 1.752 30 40 BDEB CSC(=S)N/N=C\c1cccc(C)n1 5373571 XOHDGENIENRBBG-POHAHGRESA-N 225.342 1.961 30 40 BDEB C#CCOC[C@@H]1CO[C@H](c2ccccc2)O1 2144179 YHOZGENVBRZLQX-OLZOCXBDSA-N 218.252 1.750 30 40 BDEB COCCCNC(=O)NCC#Cc1ccccc1 40071270 NRYWTMDHMYRIJH-UHFFFAOYSA-N 246.310 1.374 30 40 BDEB CC1(C)OS(=O)(=O)C=C1Br 2025449 GFBLJUWKYFUCRG-UHFFFAOYSA-N 227.079 1.361 30 40 BDEB N#Cc1nc(-c2ccco2)oc1N1CCOCC1 538341 VWNOHUSMXJLZIH-UHFFFAOYSA-N 245.238 1.643 30 40 BDEB COc1ccccc1[C@H]1NC(=O)C(O)=C1C(C)=O 4453215 OBPSYBXHAXVGBO-LLVKDONJSA-N 247.250 1.267 30 40 BDEB N#Cc1ccc(/C=C/C(=O)N2CCC2)cc1 24275164 GTWOGEIUHMRRGO-VOTSOKGWSA-N 212.252 1.804 30 40 BDEB C/C(=N\O)C(=O)c1cccc([N+](=O)[O-])c1 104095733 ILFGJQKFKSEWSJ-UXBLZVDNSA-N 208.173 1.628 30 40 BDEB CCOCc1c(C#N)c(O)nc(C)c1[N+](=O)[O-] 4625565 GWWQBHBLBPEILP-UHFFFAOYSA-N 237.215 1.412 30 40 BDEB O=C(O)c1cccc(-n2cccc2/C=N/O)c1 19825023 OFYDQOMTSGVDQY-MDWZMJQESA-N 230.223 1.984 30 40 BDEB CC(C)(C)[C@@H](C#N)NC(=O)C1=CCCCO1 85439108 VTGMOJMBEGPBEP-SNVBAGLBSA-N 222.288 1.735 30 40 BDEB COC(=O)/C(=N/Nc1ccccc1C)C(C)=O 34515206 XCUCNIHFSZWWAG-SDNWHVSQSA-N 234.255 1.525 30 40 BDEB Cc1cc(C/N=C(/N)N2CCCCCC2)on1 97228057 JAESZCZIGXHPSK-UHFFFAOYSA-N 236.319 1.674 30 40 BDEB Cc1nn(-c2cccc(F)c2F)c(N)c1C#N 604941594 RHVMSEJDSQHZBH-UHFFFAOYSA-N 234.209 1.913 30 40 BDEB C=CCN1CCO[C@H](CCc2ccnc(N)c2)C1 257208038 BKJWHUKWYBRIMO-CYBMUJFWSA-N 247.342 1.483 30 40 BDEB COc1cccc(C=O)c1OCCC#N 95731816 QDOWUFUMCWXKAW-UHFFFAOYSA-N 205.213 1.800 30 40 BDEB C=C(C)CC(C(=O)OCC)C(=O)OCC 1678933 XHPMGAMKZRNIIO-UHFFFAOYSA-N 214.261 1.695 30 40 BDEB N#CCn1cccc(-c2nc(C3CC3)no2)c1=O 1775967250 QUKZQQMGPKZABN-UHFFFAOYSA-N 242.238 1.299 30 40 BDEB N#CCSCC(=O)N1CCCCCC1 40516048 AFCWUAZYLNQGKG-UHFFFAOYSA-N 212.318 1.646 30 40 BDEB COc1cc(O)c2c(c1)C(=O)C=C(Cl)C2=O 1619576 CEQWFJADWPVYTH-UHFFFAOYSA-N 238.626 1.903 30 40 BDEB O=C1C(O)=C(Cl)C(=O)c2ncccc21 4877179 RTGFWWDLDRJZCC-UHFFFAOYSA-N 209.588 1.469 30 40 BDEB N#CCCn1[nH]c(-c2ccccc2)cc1=O 7777848 FKYHLCXDSXDXRL-UHFFFAOYSA-N 213.240 1.757 30 40 BDEB C=CCn1nnc2sc3c(c2c1=O)CCCC3 958843 LQJCSBYCMDQOPT-UHFFFAOYSA-N 247.323 1.918 30 40 BDEB C/C(=N/O)c1cc([N+](=O)[O-])c(O)cc1O 104251982 AUMWNWNSGZHSPB-WTKPLQERSA-N 212.161 1.204 30 40 BDEB CCC1=[N+]([O-])[N+]([O-])=C(c2ccccc2)/C1=N/O 100367548 YBZCNGVJZJWDFI-ZRDIBKRKSA-N 233.227 1.106 30 40 BDEB C#CCNC(=O)c1cc2ccccc2oc1=O 12864992 GHRVKKXRMABEPM-UHFFFAOYSA-N 227.219 1.156 30 40 BDEB CC1=CC(=O)c2c(ccc(O)c2O)C1=O 13335077 HWWWTOHAFWXPCB-UHFFFAOYSA-N 204.181 1.423 30 40 BDEB N/C(S)=N/N=C/c1ccccc1[N+](=O)[O-] 13878683 JPGHPSUGYJSANW-BJMVGYQFSA-N 224.245 1.173 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccc(F)cc1 218636276 YCJDXPGCZSMHED-OUAUKWLOSA-N 242.271 1.151 30 40 BDEB CCOc1ccc(C(=O)NC[C@H]2CO2)cc1 95096953 ZEHHDZPETSRLCK-NSHDSACASA-N 221.256 1.214 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@]2(C=O)C[C@H]2C1 260008615 KGJHQMJLVNVIHF-JOYOIKCWSA-N 225.288 1.832 30 40 BDEB CN(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1 5328518 ITOBCMDEQFCKCQ-UHFFFAOYSA-N 225.204 1.620 30 40 BDEB C=CCNC(=S)Nc1nccc(C)n1 13786253 CEPDEMKGZITFFT-UHFFFAOYSA-N 208.290 1.257 30 40 BDEB N#CCC1=NN(c2ccccc2)[C@H](N)[C@H]1C#N 19813983 NSFAUZHSHKBMTJ-JQWIXIFHSA-N 225.255 1.201 30 40 BDEB COc1cc(/C=N/O)c(Br)cc1O 100329729 VFNHRLCZQJMGJP-ONNFQVAWSA-N 246.060 1.971 30 40 BDEB C[C@]12CC[C@H](O1)[C@H]1C[N+](C)(CCC#N)C[C@@H]12 4803950 IZORIPWHIMIGJJ-BVIXPPBVSA-N 221.324 1.544 30 40 BDEB CC(C)(C)C(=O)Oc1ccc(N=C(N)N)cc1 6022793 QJAMNKFHAYFXCB-UHFFFAOYSA-N 235.287 1.543 30 40 BDEB C=CCN1C(=O)CC[C@@]12CCCNCC2 306141758 WFPVRGJGHPXAEM-GFCCVEGCSA-N 208.305 1.307 30 40 BDEB CC(C)(C)OC(=O)C1(C#N)CCOCC1 59683239 LOBABGZOSPVIBH-UHFFFAOYSA-N 211.261 1.648 30 40 BDEB Cc1cccc(C(=O)O[C@H](C)C#N)c1O 4923227 MDPULDQRZLDJAP-MRVPVSSYSA-N 205.213 1.770 30 40 BDEB COc1cc([C@H](C#N)N2CCOCC2)ccc1O 19866136 UKWYKUCFKZLTCY-NSHDSACASA-N 248.282 1.298 30 40 BDEB C=CCCN1CCC(O[C@@H]2CCOC2)CC1 84638111 ZKLWQDWYVLWTRY-CYBMUJFWSA-N 225.332 1.832 30 40 BDEB O=CCSc1nc(-c2ccccc2)n[nH]1 71924131 DPRHRIBQSDVWII-UHFFFAOYSA-N 219.269 1.763 30 40 BDEB COC(=O)[C@H]1O[C@]1(C)c1c(F)cccc1F 85657613 XAGVAZGFFZYYCA-MWLCHTKSSA-N 228.194 1.752 30 40 BDEB N#C[C@@H]1C[C@@H]1S(=O)(=O)c1ccccc1 217975890 IHMKKEMJCBXREU-WPRPVWTQSA-N 207.254 1.372 30 40 BDEB COc1cc(Cl)cc(/C=N/O)c1O 100330090 WVUJKHCZTUDPSG-ONNFQVAWSA-N 201.609 1.862 30 40 BDEB O=[N+]([O-])c1ccc(/C=N/n2cnnc2)s1 1107145 VYOQUFPFHIRAKG-XCVCLJGOSA-N 223.217 1.130 30 40 BDEB CN(C)c1ccc(/C=N/N2CCOCC2)cc1 6351335 JDBWRNIVCMOLQO-SDNWHVSQSA-N 233.315 1.419 30 40 BDEB CC(C)(C)OC(=O)N1CCC(=O)[C@](C)(C#N)C1 306426514 KGDSEJVFBRXIPV-GFCCVEGCSA-N 238.287 1.726 30 40 BDEB O=C(NO)c1ccccc1C(F)(F)F 195957 ABUFZJGWTQHXTI-UHFFFAOYSA-N 205.135 1.824 30 40 BDEB in-vitro N#CCC(=O)c1cccc(-n2cncn2)c1 1857794015 UVJUVYLVGZMCFS-UHFFFAOYSA-N 212.212 1.364 30 40 BDEB c1cc2c(cc1C/N=C1\CCCN1)OCO2 2659492 WIIWWDLGQTURJY-UHFFFAOYSA-N 218.256 1.697 30 40 BDEB C#CC(CC)(CC)NC(=S)NCCOC 2766644 NHSUCGWYQWGAOE-UHFFFAOYSA-N 228.361 1.289 30 40 BDEB CCN(CC)S(=O)(=O)N(CC)C[C@@H](C)C#N 42302094 PGGQRPOQOKKDMC-JTQLQIEISA-N 247.364 1.055 30 40 BDEB C[C@H]1CN(C(=O)c2ccccc2)CC/C1=N\O 104232384 HIQJUANRRVGHFC-OKQWNRDOSA-N 232.283 1.999 30 40 BDEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)O 23410422 URECKFUGFWSKDB-UXBLZVDNSA-N 223.188 1.467 30 40 BDEB N#Cc1ccc(N2CCC3(CC2)OCCO3)nc1 26705310 ZFDLJJGPZBTRGK-UHFFFAOYSA-N 245.282 1.297 30 40 BDEB COc1ccc(N2N=C(C)/C(=N/O)C2=O)cc1 59488751 XYKRICTWNWOLIA-RAXLEYEMSA-N 233.227 1.248 30 40 BDEB CCCCCCC[C@@]1(C)NC(=O)N(N)C1=O 3342829 YWQLZWIVFVTAAY-LLVKDONJSA-N 227.308 1.531 30 40 BDEB Cc1cc(C)n([C@@H](C(=O)O)C(C)C)c(=O)c1C#N 13654363 WNEHVRVYXFLQQC-LLVKDONJSA-N 248.282 1.619 30 40 BDEB CC(=O)C1=C(C)NC(=N)N[C@H]1c1ccco1 408732819 ZQLXQQDSVJULIU-JTQLQIEISA-N 219.244 1.311 30 40 BDEB Cc1cnn(C)c1C(=O)Nc1sccc1C#N 38506434 CQEXGEFSXHGLPX-UHFFFAOYSA-N 246.295 1.914 30 40 BDEB CN(CC#C[C@@]1(C)CCCC(C)(C)O1)CCO 6668852 UODPBRNHUPVTLY-CQSZACIVSA-N 239.359 1.652 30 40 BDEB N#Cc1ccc(CNCCN2CCCC2)cc1 20126865 RQMABMWZDWCEJP-UHFFFAOYSA-N 229.327 1.744 30 40 BDEB O=C1/C(=N\O)c2cccc3c2N1CCC3 6557505 TZZWFISMBCDVKX-XFXZXTDPSA-N 202.213 1.158 30 40 BDEB Cc1nn2cc(Br)cnc2c1C#N 52508070 GQYKYYUHNQGMLE-UHFFFAOYSA-N 237.060 1.672 30 40 BDEB C=C(C)C(=O)Nc1ccc(C(=O)O)c(O)c1 21302750 JYLCVRHQTJPCTN-UHFFFAOYSA-N 221.212 1.605 30 40 BDEB Cc1cc(I)cc(C#N)n1 67172932 KTNIGAUMPOGEFS-UHFFFAOYSA-N 244.035 1.866 30 40 BDEB C#CCNC(=O)N[C@](C)(CO)C1CCCCC1 96461487 DSYXMMNBQFOJOE-CYBMUJFWSA-N 238.331 1.250 30 40 BDEB C=CCN(CC(=O)O)C(=O)c1ccc(C)s1 86138063 NOTINCNJSBWJET-UHFFFAOYSA-N 239.296 1.769 30 40 BDEB F[C@H](C(F)(F)F)C(F)(F)OC[C@H]1CO1 80440360 JMOAWAFFKGTPJU-QWWZWVQMSA-N 224.100 1.895 30 40 BDEB N#Cc1cc(N2CCCC2=O)ccc1N 199747794 WNXLXQBBCWFWJK-UHFFFAOYSA-N 201.229 1.267 30 40 BDEB CC(C)(C)OC(=O)C[C@@](C)(C#N)C(=O)O 95347541 MIRBMHHZLRQLQM-JTQLQIEISA-N 213.233 1.333 30 40 BDEB CCCCOS(=O)(=O)c1cccc(N)c1 20155340 WWBHAWWPRXEORX-UHFFFAOYSA-N 229.301 1.774 30 40 BDEB C=CCN1CCC2(C1)CN(Cc1cccn1C)C2 96202490 KTZIAVKFQGUGRY-UHFFFAOYSA-N 245.370 1.719 30 40 BDEB COC(=O)COc1ccc(/C=C/C(C)=O)cc1 685937064 AIPJWVQURFCVMI-ONEGZZNKSA-N 234.251 1.841 30 40 BDEB C/C(=C\C(=O)c1ccccc1)NCC#N 15983946 MQXWNHJYEZSWDC-MDZDMXLPSA-N 200.241 1.886 30 40 BDEB in-vitro C#Cc1cnn(C)c1NC(=O)OC(C)(C)C 667485672 XHXPYNRJLPYWAU-UHFFFAOYSA-N 221.260 1.748 30 40 BDEB CCOC(=O)c1c(N)c(C#N)n2c1CCCCC2 12410669 ULYKTWOLVHGAHQ-UHFFFAOYSA-N 247.298 1.845 30 40 BDEB N#Cc1cccc(CN2C(=O)CCC2=O)c1 19517321 MLSYMNCTJSVPPE-UHFFFAOYSA-N 214.224 1.207 30 40 BDEB C=CCN(CC=C)c1ncccc1C(=O)O 19844491 GJDOEDKEIKLYLP-UHFFFAOYSA-N 218.256 1.958 30 40 BDEB Cc1ccc(C(=O)N(CC#N)CC#N)cc1C 29940 PVXVKOMTIBHCGI-UHFFFAOYSA-N 227.267 1.793 30 40 BDEB COc1cc2c(cc1OC)[C@H](C#N)N(C)CC2 20756861 LGBAUNCAVZTDGX-NSHDSACASA-N 232.283 1.756 30 40 BDEB biogenic C=CCNC(=S)N/N=C(\C)c1ccncc1 6312543 NLKXMGFLNFBUEC-NTEUORMPSA-N 234.328 1.456 30 40 BDEB C[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O 4567289 SWYRUTDRRGAEEA-UEEORIODSA-N 223.257 1.221 30 40 BDEB C=CCNC(=O)CN1C[C@@H](C)S[C@H](C)C1 75891334 WLVYODKKUNMCPH-NXEZZACHSA-N 228.361 1.114 30 40 BDEB N#C[C@H]1C[C@H]1S(=O)(=O)c1ccccc1 217975624 IHMKKEMJCBXREU-PSASIEDQSA-N 207.254 1.372 30 40 BDEB C=CCN(CC=C)C(=O)c1ccc(C(N)=O)cc1 45000846 WYJPETSAMWQUPK-UHFFFAOYSA-N 244.294 1.600 30 40 BDEB Cc1n[nH]c(Sc2ccc(N)cc2C#N)n1 41062479 RCGYGLUUPLBJHI-UHFFFAOYSA-N 231.284 1.718 30 40 BDEB CC(C)c1nn(C)cc1CN(C)[C@@H](C)C#N 97371947 PYLBRYJZEMEMKN-JTQLQIEISA-N 220.320 1.887 30 40 BDEB C/C(=N\C[C@@H](C)N)c1cc2ccccc2oc1=O 5640290 YEDCDEKZSHYWOY-PQDUMBNFSA-N 244.294 1.949 30 40 BDEB N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1C1CCCCC1 17185351 WMZXODFFONLYGA-ZACCUICWSA-N 245.282 1.119 30 40 BDEB N#Cc1cccnc1NCc1ccccn1 19428702 GQBZPJBPRARRHV-UHFFFAOYSA-N 210.240 1.960 30 40 BDEB COCCCNc1nnc(C)c(C)c1C#N 40217640 MILFBHNPTYWJLX-UHFFFAOYSA-N 220.276 1.414 30 40 BDEB in-vitro CC[C@](C)(C#N)NC(=O)c1ccc(C#N)cc1 40357712 JEBUCZARRZJKLO-CYBMUJFWSA-N 227.267 1.980 30 40 BDEB C=C(Cl)CSCc1nc(N)nc(N)n1 32778782 JBIVYZMZSYSNHT-UHFFFAOYSA-N 231.712 1.022 30 40 BDEB C#CCNC(=O)N(C1CC1)[C@@H](C)C(C)C 79065648 HHWVSXUUKCCQNW-JTQLQIEISA-N 208.305 1.838 30 40 BDEB C=CCNC[C@@H](O)COc1ccccc1F 6361755 RTSTWNSRVLSZLM-SNVBAGLBSA-N 225.263 1.341 30 40 BDEB CN1CCC/C1=N\C(=O)c1ccccc1 12433028 TYDQZFWOZAPFBJ-ACCUITESSA-N 202.257 1.951 30 40 BDEB C#CCNC(=O)c1cc(-c2ccccc2)[nH]n1 12544593 NXPTZHPQIDCDMI-UHFFFAOYSA-N 225.251 1.440 30 40 BDEB C#CCN1CCC(C(=O)Nc2ccccn2)CC1 48871466 JFGWNHVMJXJVEI-UHFFFAOYSA-N 243.310 1.365 30 40 BDEB CC(=O)Oc1c(C#N)cccc1[N+](=O)[O-] 20157689 BOSZTWSYRWXMKA-UHFFFAOYSA-N 206.157 1.392 30 40 BDEB C[C@H]1CN(Cc2ccc(C#N)cc2F)CCO1 19488273 DKOKGLPMVLAWTC-JTQLQIEISA-N 234.274 1.918 30 40 BDEB COc1ccc(N2CCOCC2)c(C#N)c1 67802456 LVAMPJYCVVDHAP-UHFFFAOYSA-N 218.256 1.403 30 40 BDEB N#Cc1ccccc1CNC[C@@H]1CCCNC1 85332574 JHTSQABMYRMLJI-GFCCVEGCSA-N 229.327 1.647 30 40 BDEB COCCc1noc(-c2ccccc2C#N)n1 96462657 DXNOKYNVUNBFEN-UHFFFAOYSA-N 229.239 1.797 30 40 BDEB Cc1nc(NCCCO)c(C#N)c2c1CCCC2 20589549 ARCPYTMOHNHRFY-UHFFFAOYSA-N 245.326 1.935 30 40 BDEB Clc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1 1667570 CEGOCWZGIDQKJH-VXGBXAGGSA-N 239.702 1.944 30 40 BDEB O=CCSC(=S)NNc1ccccc1 6575339 OAIHQKNGKJVOGT-UHFFFAOYSA-N 226.326 1.820 30 40 BDEB C=CCN(C[C@@H]1CCCO1)C[C@H]1CCCO1 47549843 ZNQBMHPMBIAPPG-BETUJISGSA-N 225.332 1.832 30 40 BDEB Cc1ccc(/C=N\N=C2/NC(=O)[C@H](C)S2)cc1 9189470 REPACSONFWLYSC-XSHGTHSTSA-N 247.323 1.936 30 40 BDEB C[C@H](C#N)Sc1nnnn1C(C)(C)C 39998297 CSVHNDWZNYRJBY-ZCFIWIBFSA-N 211.294 1.432 30 40 BDEB CC(C)N(CC(N)=O)Cc1ccc(C#N)cc1 7443043 SNCVILCQIJCGEI-UHFFFAOYSA-N 231.299 1.254 30 40 BDEB C#CCN(CCOC)Cc1cccc(C)n1 96441742 DMXZUFUHUUTEQO-UHFFFAOYSA-N 218.300 1.472 30 40 BDEB C=CCOC(=O)[C@@H](NC(=O)OCC)C(C)C 84794345 KDOHKMLCNLPABR-VIFPVBQESA-N 229.276 1.486 30 40 BDEB CN(C)[C@](C#N)(CCC(=O)O)c1ccccc1 72210162 GXSWGXNCKIKECL-ZDUSSCGKSA-N 232.283 1.832 30 40 BDEB Cc1c(C#N)cnc(N)c1Br 48623209 JBVGOOKDSHUTAQ-UHFFFAOYSA-N 212.050 1.606 30 40 BDEB C=CCn1nc(O)c(CC(=O)OCC)c1C 225793114 LUWBJBOXKKLJBE-UHFFFAOYSA-N 224.260 1.189 30 40 BDEB N#C[C@@H](CN1CCCC1)[C@H](O)c1ccccc1 48252171 OZRKCVSFDSKHPT-UONOGXRCSA-N 230.311 1.956 30 40 BDEB C[C@@H]1CN([C@@H](C#N)c2ccco2)CCO1 41097082 PDADWWPXGAKEOP-ZJUUUORDSA-N 206.245 1.565 30 40 BDEB N#Cc1cccc(SCCOCCO)c1 96467338 CDHRZGVJYKNAJI-UHFFFAOYSA-N 223.297 1.659 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H]2O[C@]2(C)C1 242495715 GNJVAMYHVWGBGS-LDYMZIIASA-N 213.277 1.785 30 40 BDEB N#Cc1cccc(C(=O)NCCn2ccnc2)c1 41816387 WIHKXQLNVOLQKT-UHFFFAOYSA-N 240.266 1.185 30 40 BDEB N#Cc1cn(CC(F)(F)F)nc1[N+](=O)[O-] 1548918922 RJKZZQGJMQCHRF-UHFFFAOYSA-N 220.110 1.225 30 40 BDEB C=CCNC(=O)c1c(C)nc2ccccn12 5611789 LSNASYIROWBJGU-UHFFFAOYSA-N 215.256 1.559 30 40 BDEB N#Cc1ccc(=O)n(Cc2ccccc2)c1N 12376604 NYYCZPDNFNHJSZ-UHFFFAOYSA-N 225.251 1.350 30 40 BDEB C/C(COc1ccccc1)=N/NC(N)=S 17189642 STZXVFVALYCLRE-WQLSENKSSA-N 223.301 1.275 30 40 BDEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)O 4545665 URECKFUGFWSKDB-POHAHGRESA-N 223.188 1.467 30 40 BDEB CCOc1ccc(N/N=C(/C#N)C(=O)OC)cc1 46462 VNTKIIWFXMYTDM-PTNGSMBKSA-N 247.254 1.550 30 40 BDEB N#Cc1ccc(-n2cc(CNC3CC3)cn2)cc1 40932514 FHVHGXJCCWYOGI-UHFFFAOYSA-N 238.294 1.996 30 40 BDEB CCOC(=O)C[n+]1cc2ccccc2cc1C 1579151 CWSKEGQOSGZJGO-UHFFFAOYSA-N 230.287 1.999 30 40 BDEB CC1(C)OC[C@@H]([C@@H]2O[C@H]2[C@H]2COC(C)(C)O2)O1 1694502 LYIKIIQSUALXIQ-JXUBOQSCSA-N 244.287 1.057 30 40 BDEB COc1ccc(/C=N\C(C)(C)CO)c(OC)c1 100523443 AUJYUXZAGPEFMQ-ZSOIEALJSA-N 237.299 1.894 30 40 BDEB CCOC(CN1CCC(C#N)CC1)OCC 97141140 VKLVLXPGZXEBJI-UHFFFAOYSA-N 226.320 1.621 30 40 BDEB N#C/N=C\N1CCC(O)(c2ccccc2)CC1 104208428 PREXSWQEZXAZNP-PTNGSMBKSA-N 229.283 1.479 30 40 BDEB O/C(=N\c1ccccn1)c1ncccc1O 37760416 DZWRIRNGYPMYFJ-UHFFFAOYSA-N 215.212 1.819 30 40 BDEB CCNC(=S)N(C)Cc1cccc(C#N)c1 45880445 WTZBBNHQKQXJSZ-UHFFFAOYSA-N 233.340 1.884 30 40 BDEB N#Cc1c(F)cccc1N1CCC[C@H](O)C1 49402085 DEWUAUBBZAYPOB-VIFPVBQESA-N 220.247 1.658 30 40 BDEB N#CCN1CCO[C@H](c2ccc(F)c(F)c2)C1 66850182 SCQUSRMOWMBOPX-LBPRGKRZSA-N 238.237 1.862 30 40 BDEB CN(CC#N)C(=O)c1cc(-c2cccs2)on1 69452252 PBIFVWQAEXLAAB-UHFFFAOYSA-N 247.279 1.999 30 40 BDEB CN1CCc2c(C#N)c(S)[nH]c(=S)c2C1 19873875 DNJQXLJIDZTGQO-UHFFFAOYSA-N 237.353 1.892 30 40 BDEB C#CCNc1ccc2nnc(-c3ccccc3)n2n1 97049827 NZDDEJCYKBVKNF-UHFFFAOYSA-N 249.277 1.836 30 40 BDEB CC(C)n1c(=O)c2sccc2n(CC#N)c1=O 32104794 MCEHKIXCQRSSBT-UHFFFAOYSA-N 249.295 1.329 30 40 BDEB C=CCOC(=O)N1CCCC[C@@H]1C(=O)O 70199622 NZJPKTHROVSYLI-MRVPVSSYSA-N 213.233 1.248 30 40 BDEB N#Cc1n[nH]nc1-c1cccc(Cl)c1 75619142 IAJJGJNJWNYEDQ-UHFFFAOYSA-N 204.620 1.997 30 40 BDEB N#Cc1cccc(OCC(F)(F)F)n1 70038105 GUIHIYMCDWUPED-UHFFFAOYSA-N 202.135 1.894 30 40 BDEB in-vitro N#C[C@H]1C2(CCCCC2)[C@]1(C#N)C(=N)N 15083135 LFZGCAWKCKJDNI-KWQFWETISA-N 202.261 1.536 30 40 BDEB N#Cc1ccc(CN[C@H]2CC[C@H](O)CC2)cc1 100173882 HSEHAYCOUMYVKC-OKILXGFUSA-N 230.311 1.951 30 40 BDEB Cc1cc2c(cc1C)O[C@@H](C(=O)NCC#N)C2 79860770 RUUVAXHHGVCUCZ-GFCCVEGCSA-N 230.267 1.247 30 40 BDEB N#CCn1cc(C(F)(F)F)ccc1=O 34382011 OQRWILKBBAXQDQ-UHFFFAOYSA-N 202.135 1.391 30 40 BDEB C#CCN[C@H](C(=O)O)c1c(C)cc(C)cc1C 51963485 IJQUDRXSRWPJAI-ZDUSSCGKSA-N 231.295 1.960 30 40 BDEB biogenic C=CCN1CCN(c2ccccc2)CC1 1646686 XPZJLFMFYXCHQV-UHFFFAOYSA-N 202.301 1.995 30 40 BDEB Cc1nn(-c2ccccc2)c(O)c1/C=N\O 100926495 YWTGUGPWBFOVSW-GHXNOFRVSA-N 217.228 1.694 30 40 BDEB C[C@H](C#N)OC(=O)c1ccc2c(c1)OCO2 3436952 UNGVQAKWVDXQPR-SSDOTTSWSA-N 219.196 1.484 30 40 BDEB CN(C)/C=N/c1nnc(N2CCCCC2)s1 4478119 XNMDAELISPMCFB-DHZHZOJOSA-N 239.348 1.750 30 40 BDEB Cc1ccc(F)c(CN2CCN(CC#N)CC2)c1 92936091 OQSUAOGOGCSFOX-UHFFFAOYSA-N 247.317 1.775 30 40 BDEB CN(C)/C=N\c1ncnc2sccc12 5719519 CVAJEGZODZFZIB-SDQBBNPISA-N 206.274 1.913 30 40 BDEB C#CCNC(=O)N1CCC2(CCCCC2)C1 98013989 ADTWVVCGTFJQCY-UHFFFAOYSA-N 220.316 1.985 30 40 BDEB N#Cc1ccccc1CN1CCC(C(=O)O)CC1 31945807 IBEJROZIQFJJDU-UHFFFAOYSA-N 244.294 1.855 30 40 BDEB Cc1cc(C#N)cnc1N1CCOCC1 72221136 CNPKJANVNQBAMO-UHFFFAOYSA-N 203.245 1.098 30 40 BDEB C=CC[C@@H](CO)NC(=O)OC(C)(C)C 39091344 ABDSMVSRKFOYMR-QMMMGPOBSA-N 201.266 1.448 30 40 BDEB C=CCNC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 97016365 COBWRYNAFPCQHZ-YPMHNXCESA-N 238.331 1.509 30 40 BDEB C[N+](C)(C)[C@@H](Cc1ccccc1)C(=O)O 13660064 XTFQIRIHLGODFV-NSHDSACASA-O 208.281 1.389 30 40 BDEB biogenic,in-vitro O/N=C(C(=N/O)\c1ccoc1)/c1ccoc1 17185268 HSTJRKKPDHBDGA-HWAYABPNSA-N 220.184 1.929 30 40 BDEB C[C@@H](C#N)N1CCN(c2ccccc2)CC1 19935122 PVCSUZKSLCHICC-LBPRGKRZSA-N 215.300 1.721 30 40 BDEB CC(=O)/N=C(\NC(C)=O)c1ccccc1[N+](=O)[O-] 5480896 RVGWCCPFAQXEDR-UHFFFAOYSA-N 249.226 1.024 30 40 BDEB C#CCNC(=O)c1ccc(C(F)(F)F)nc1C 24566740 ZQMDFUCMJHGRNH-UHFFFAOYSA-N 242.200 1.772 30 40 BDEB Cc1nc(C(=O)NC[C@@H]2CCCO2)ccc1C#N 32815618 MNAMJYSFIJQRJO-NSHDSACASA-N 245.282 1.171 30 40 BDEB CSCC(=O)Nc1cccc(C#N)c1 7265448 FFOHZCNBISUTHT-UHFFFAOYSA-N 206.270 1.860 30 40 BDEB COc1cc(C#N)ccc1O[C@@H](C)C#N 7470606 JWFANDTYSBICOC-QMMMGPOBSA-N 202.213 1.858 30 40 BDEB CN(CC#N)C(=O)CCc1nc2ccccc2[nH]1 71792346 DRCKCBWALWTPTB-UHFFFAOYSA-N 242.282 1.477 30 40 BDEB COCc1cccc(C(=O)NCC#N)c1 71850347 AKNUCWCMNDQQNJ-UHFFFAOYSA-N 204.229 1.086 30 40 BDEB N#Cc1ccc(C[C@@H](C#N)C(=O)O)cc1 98210064 DSECWSXVNFIMLO-JTQLQIEISA-N 200.197 1.325 30 40 BDEB in-vitro C=CCn1cc(CN2CCC[C@@H](CO)C2)c(C)n1 72397831 RUOSXOWXLKGBBP-CYBMUJFWSA-N 249.358 1.582 30 40 BDEB CCc1nn(Cc2ccccc2)c(N)c1C#N 127785852 VWUXSBDJRZOEHV-UHFFFAOYSA-N 226.283 1.948 30 40 BDEB N#CCn1cc(Br)c([N+](=O)[O-])n1 40445644 DTOVFWCFOQTREL-UHFFFAOYSA-N 231.009 1.077 30 40 BDEB CNC(=NCCO[C@H]1CCCC[C@@H]1C)NC 195522484 KQPLZTOZDQSGTD-QWRGUYRKSA-N 227.352 1.377 30 40 BDEB CCN(CC)/N=C\c1cc([N+](=O)[O-])ccc1O 17001670 SQXJAOMKWSSNOB-WQLSENKSSA-N 237.259 1.976 30 40 BDEB NCCOCC(F)(F)C(F)(F)C(F)(F)F 1083811706 GURUIPKXYZKIHY-UHFFFAOYSA-N 243.122 1.795 30 40 BDEB C=C(Cl)CN1CCN([C@@H](CC)CO)CC1 75963379 DLQPGZFJXWUZSR-NSHDSACASA-N 232.755 1.127 30 40 BDEB N#Cc1cccnc1N[C@@H]1CCC[C@@H]1C(N)=O 89773310 AGPIUPWVXHOJTF-VHSXEESVSA-N 230.271 1.019 30 40 BDEB CC/C(C)=N\NS(=O)(=O)c1ccccc1 16928514 FROODNSRTXIWJY-LUAWRHEFSA-N 226.301 1.751 30 40 BDEB 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IMWLOSJFLKZHRN-UHFFFAOYSA-N 208.286 1.386 30 40 BDEB COc1ccccc1[C@@H]1OC(N)=C(O)C1=O 18100053 JGFAFTAQNNPZFR-JTQLQIEISA-N 221.212 1.021 30 40 BDEB O=C(NCC#Cc1ccccc1)NCC1CC1 32802826 MTRSPAQJVCKJEM-UHFFFAOYSA-N 228.295 1.747 30 40 BDEB c1ccc(OC[C@@H]2CO2)c(OC[C@@H]2CO2)c1 1575038 NKANYVMWDXJHLE-UWVGGRQHSA-N 222.240 1.242 30 40 BDEB N#Cc1ccc([N+](=O)[O-])cc1NC(N)=S 6511492 FOCIVBZNKUJNFQ-UHFFFAOYSA-N 222.229 1.122 30 40 BDEB CCn1c(C)c(C(C)=O)cc(C#N)c1=O 1387464 RNBGZVMHLANRLS-UHFFFAOYSA-N 204.229 1.251 30 40 BDEB N#C[C@@H](CN1CCCCC1)[C@H](O)c1ccncc1 58159406 QKFZJZAHLCIWJM-UONOGXRCSA-N 245.326 1.741 30 40 BDEB N#CCCn1cnc2sc3c(c2c1=O)CCC3 5319621 MDRIVACOGVTNPR-UHFFFAOYSA-N 245.307 1.860 30 40 BDEB CSc1cc(C)ccc1C(=O)NCC#N 96466351 JRXRUITWXCHMJL-UHFFFAOYSA-N 220.297 1.970 30 40 BDEB CC(C)(C)CCCC(=O)N1CCOC[C@@H]1C#N 96449672 HUKLRSALKUOAHA-NSHDSACASA-N 238.331 1.954 30 40 BDEB C=CCC[C@H](O)CN(C)[C@@H]1CCSC1 89939257 VWJLIBIFGABINN-MNOVXSKESA-N 215.362 1.751 30 40 BDEB CCOC(=O)c1ccc(CN=C(NC)NC)cc1 97199641 SXBHUUSCPULRAS-UHFFFAOYSA-N 249.314 1.158 30 40 BDEB Cc1ccccc1NC(=O)NC[C@@H]1CO1 95096994 BURIUVUFMATOBV-SECBINFHSA-N 206.245 1.515 30 40 BDEB COc1ccc2c(c1)[C@@H]1O[C@H]1[C@H](C)N2C(C)=O 252508497 XOFRSZYRKITHMQ-PAWXDDDFSA-N 233.267 1.890 30 40 BDEB CC#CCNc1cccc(C(=O)N(C)C)c1 96493591 IYLVJBHSPUBZBR-UHFFFAOYSA-N 216.284 1.824 30 40 BDEB CC1=CC(=O)c2c(O)ccc(O)c2C1=O 1704707 YKPXIWHBRBFRQM-UHFFFAOYSA-N 204.181 1.423 30 40 BDEB biogenic COC(=O)/C=C1/C[C@@H](C)C2=C(N1)SCC2=O 104223314 RZMDAJDYPOWCRZ-CDXJMXTPSA-N 239.296 1.200 30 40 BDEB C=C[C@H](CCO)NC(=O)OC(C)(C)C 39091326 VNWPKAFSYOPPBD-MRVPVSSYSA-N 201.266 1.448 30 40 BDEB Cc1ccccc1/C=N/OCC(=O)NC(C)C 5406507 DNIOJQHKNSNBRJ-RIYZIHGNSA-N 234.299 1.870 30 40 BDEB C[C@@H](Oc1ccccc1C#N)C(=O)NC1CC1 4846973 LOVDGIDGAOECTC-SECBINFHSA-N 230.267 1.604 30 40 BDEB CCCN(CC#N)C(=O)c1ccc(C)[nH]c1=O 75122893 RKSYCVIZHZXWRM-UHFFFAOYSA-N 233.271 1.059 30 40 BDEB Cc1nccn1-c1ccc([N+](=O)[O-])cc1C#N 30714415 UYCFIEBHYMQPLI-UHFFFAOYSA-N 228.211 1.961 30 40 BDEB N#Cc1ccc([N+](=O)[O-])cc1N1CCOCC1 79006816 WEPPNIQVPSXHCQ-UHFFFAOYSA-N 233.227 1.303 30 40 BDEB O=C[C@@H]1C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217942995 QNJGACZLCNBSFP-XVKPBYJWSA-N 244.699 1.701 30 40 BDEB C[C@H]1C[C@@H](Cn2ccn3ncc(C#N)c23)CCO1 329160771 DWNAXQMLQFBGMR-QWRGUYRKSA-N 244.298 1.823 30 40 BDEB CC1(C)CN(C(=O)c2ccc(C#N)s2)CCN1 334764518 UBCIXBXGNLZQMT-UHFFFAOYSA-N 249.339 1.444 30 40 BDEB CCN(CC)c1ccc(/C=N\NC(=N)N)cc1 31518110 USSKVRINIDXTJL-DHDCSXOGSA-N 233.319 1.350 30 40 BDEB COc1cccc([C@@H]2OC(N)=C(O)C2=O)c1 17857124 CUQLTDPWNOGBHR-JTQLQIEISA-N 221.212 1.021 30 40 BDEB C(=N\N=C\c1cccnc1)\c1cccnc1 4532580 OOXNKQISMJMZRH-CKOAPEAFSA-N 210.240 1.930 30 40 BDEB C[N+](C)(C)[C@H](Cc1ccccc1)C(=O)O 13660067 XTFQIRIHLGODFV-LLVKDONJSA-O 208.281 1.389 30 40 BDEB biogenic,in-vitro C[C@H](C#N)N1CCN(C(=O)OC(C)(C)C)CC1 57955477 PHJBOFMUXZDASD-SNVBAGLBSA-N 239.319 1.451 30 40 BDEB in-vitro C#CCNC(=O)[C@H](C)Sc1ccc(O)cc1 38079007 ODYBCTLBFSXNCH-VIFPVBQESA-N 235.308 1.622 30 40 BDEB C=C(Br)CNC(=O)c1cnsn1 49280406 AMTMKRLFLZETTQ-UHFFFAOYSA-N 248.105 1.177 30 40 BDEB C=CCOC(=O)[C@@H](C)NC(=O)C1CCCCC1 84098884 FIXSUZGZWDDSMF-SNVBAGLBSA-N 239.315 1.801 30 40 BDEB CNC(=NCc1ccc(C(C)(C)O)cc1)NC 186886429 VNDARVIMCKDTHN-UHFFFAOYSA-N 235.331 1.209 30 40 BDEB CC1(C)OB([C@@H](N)CCCF)OC1(C)C 196556846 QMVRVNLVINXMMC-QMMMGPOBSA-N 217.093 1.695 30 40 BDEB COc1cccc(-[n+]2ccn(C)c2/C=N/O)c1 17108629 IBDIKXNIQYSESE-UHFFFAOYSA-O 232.263 1.119 30 40 BDEB CCc1nnc(N/N=C/c2cccs2)n1N 5341834 ZPURJGAZDHFZJW-IZZDOVSWSA-N 236.304 1.062 30 40 BDEB Cc1ccc(S(=O)(=O)CC#N)cc1C 20223227 FAJSMMQWWGAXRD-UHFFFAOYSA-N 209.270 1.601 30 40 BDEB C#CCOC(=O)Nc1cccc(OC(=O)NC)c1 1756463 HBHBCFNTVTYFCY-UHFFFAOYSA-N 248.238 1.587 30 40 BDEB CC1(C)CC(=O)C=C(N2CCNCC2)C1 3066032 CLZCCWWVXDLTON-UHFFFAOYSA-N 208.305 1.165 30 40 BDEB COC[C@@H](C)N/C(N)=N/CCc1cccs1 69809894 RJFOTPOZCDSUPI-SECBINFHSA-N 241.360 1.230 30 40 BDEB CC(=O)Nc1ccc(C#N)cc1[N+](=O)[O-] 4293654 HCEWKFAGNGVVBE-UHFFFAOYSA-N 205.173 1.425 30 40 BDEB C#CCNC(=O)N[C@@H](C)CCc1cccn1C 96431295 NSMZZNCVPIQVNN-NSHDSACASA-N 233.315 1.279 30 40 BDEB C#CCOc1ccc(C(=O)O[C@H]2CCOC2)cc1 96442025 SBCNRVKAOOWZIN-ZDUSSCGKSA-N 246.262 1.644 30 40 BDEB N#CCC[C@@H](C#N)CN1CC[C@]2(CCOC2)C1 89819360 NSBJLKMBKBJQGB-STQMWFEESA-N 233.315 1.542 30 40 BDEB N#CCCn1ncc(=O)c2cc(F)ccc21 72221049 DFPSTXWSTYOSNS-UHFFFAOYSA-N 217.203 1.449 30 40 BDEB N#C[C@@H](c1ccccc1)[C@@H]1N[C@H](C(=O)O)CS1 5575290 QTKKXJDUWHUMDJ-GARJFASQSA-N 248.307 1.409 30 40 BDEB N#CCN1CCC[C@@H](N2CCCCC2)C1 69623933 LJYZBARHYKHDLZ-GFCCVEGCSA-N 207.321 1.460 30 40 BDEB CSc1ncnc2c1ncn2CCC#N 1856381 UWCPLQZPYOIAPE-UHFFFAOYSA-N 219.273 1.462 30 40 BDEB C=CCOc1ccc(CNCCCNC)cc1 57263129 RVGSFNMJVLVHPS-UHFFFAOYSA-N 234.343 1.951 30 40 BDEB Cc1ccccc1N/N=C1\CCCNC1=O 15986842 IDMYZZXLGGLCOS-RVDMUPIBSA-N 217.272 1.673 30 40 BDEB C[C@H](C#N)CNC(=N)NCc1ccccc1 72301897 RHRWKJARAZNVNR-SNVBAGLBSA-N 216.288 1.460 30 40 BDEB CC(C)N/C(N)=N/Cc1cn2ccsc2n1 95948297 LRIHZZDHLCRMFM-UHFFFAOYSA-N 237.332 1.209 30 40 BDEB C=CCNC(=O)CN[C@@H](C)c1ccsc1 95991797 JGMGXVGPCPKHAZ-VIFPVBQESA-N 224.329 1.701 30 40 BDEB C=CCNC(=O)C(=O)NC1CCC(CC)CC1 408708300 OYKBRDWOQIUHQH-UHFFFAOYSA-N 238.331 1.374 30 40 BDEB C=CCOC(=O)N1CCCC[C@H]1C(=O)O 36467354 NZJPKTHROVSYLI-QMMMGPOBSA-N 213.233 1.248 30 40 BDEB C=CCN1CSC(=S)N(CC=C)C1 31769111 UXBFLGNSZFYNSI-UHFFFAOYSA-N 214.359 1.909 30 40 BDEB c1ccc(B2O[C@H]3CCCC[C@@H]3O2)cc1 195755682 NCNFRQNIFWKJTB-RYUDHWBXSA-N 202.062 1.740 30 40 BDEB Cn1ccnc1C/N=C(/N)N1CCCCCC1 195539983 BDWBBRKNFHVYKA-UHFFFAOYSA-N 235.335 1.111 30 40 BDEB C#CCNC(=O)N1CC[C@H](C(C)(C)C)[C@@H](O)C1 95996641 YXNDPRTZOCUMHT-QWRGUYRKSA-N 238.331 1.058 30 40 BDEB C=C1CCCN(C(=O)c2cccnc2)C1 618254198 OKMSOBLFGLFLML-UHFFFAOYSA-N 202.257 1.874 30 40 BDEB N#Cc1c(N)c2c3c(sc2[nH]c1=O)CCCC3 28286662 ZVZGQLCAWVCCBR-UHFFFAOYSA-N 245.307 1.922 30 40 BDEB C[C@]12OC(=O)[C@@H](C#N)[C@@]1(C)[C@H]1C(=O)CCC[C@@H]12 5813654 ORLVDTSQPRWNMF-XXTGMZSJSA-N 233.267 1.447 30 40 BDEB O=C1OCC(C(=O)c2ccc(Cl)cc2)=C1O 13126605 SHLRFKKGRZYBLN-UHFFFAOYSA-N 238.626 1.892 30 40 BDEB C=C(C(=O)O)[C@@H](CCCCCCO)C(=O)O 14454763 DHVXMTMJTVCPBB-SECBINFHSA-N 230.260 1.271 30 40 BDEB biogenic,in-vitro CCOc1ccc(C[C@H](C#N)C(=O)O)cc1 19730245 VXBWRTRFBKMTJC-SNVBAGLBSA-N 219.240 1.852 30 40 BDEB C=C(C)CNC(=O)NCCOc1cccnc1 156440240 OFFLIJHMYPUHKF-UHFFFAOYSA-N 235.287 1.336 30 40 BDEB N#Cc1ccc(C(=O)N2CCSCC2)cc1 20257340 ONPONVURRJIEAG-UHFFFAOYSA-N 232.308 1.747 30 40 BDEB CN1C(=O)CS/C1=C\C(=O)c1ccco1 20281387 GDGSPUTXXDTUPI-YHYXMXQVSA-N 223.253 1.509 30 40 BDEB in-vitro N#Cc1ccc(CN2CCCC[C@H]2CO)cc1 42222031 SOHDKKWGVWTHRS-AWEZNQCLSA-N 230.311 1.905 30 40 BDEB CC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 13352533 WMEYSZDBMIOXDV-MRVPVSSYSA-N 227.260 1.378 30 40 BDEB C[C@H](C#N)N1CCN(C(=O)c2ccccc2)CC1 49605865 GEFZEWFEUWRHKJ-GFCCVEGCSA-N 243.310 1.356 30 40 BDEB C/C(=N\Nc1nc(=O)c(C)n[nH]1)C(C)(C)C 5543981 MVHSBWSXNZNZBV-NTUHNPAUSA-N 223.280 1.307 30 40 BDEB CC(C)c1nc2c(n1C)CCN(CC#N)C2 69493072 BRKLFOPBHBKJFI-UHFFFAOYSA-N 218.304 1.425 30 40 BDEB C=CCNC(=O)Cn1ccc(=O)c2ccccc21 225717109 PCJUSWAVFHTZJB-UHFFFAOYSA-N 242.278 1.304 30 40 BDEB C=CC1CCN(C(=O)N(C)CCCOC)CC1 195576858 TZYNSDDWTBYUII-UHFFFAOYSA-N 240.347 1.973 30 40 BDEB C[C@@H](O)CN(C)Cc1ccc(C#N)s1 130788014 JRTWQZSRWAQRQH-MRVPVSSYSA-N 210.302 1.432 30 40 BDEB C=CCNC(=O)CSC(=S)N1CCCC1 97603776 NWMIPCKEHPGXJP-UHFFFAOYSA-N 244.385 1.403 30 40 BDEB N#Cc1nc(N2CCC[C@H]2CO)ccc1Cl 96429411 JCJOJYGVVKCBPS-QMMMGPOBSA-N 237.690 1.568 30 40 BDEB CCOc1ccc(/C=C/C(=O)C(=O)O)cc1 57951357 HJKMBPVZEOESLB-VMPITWQZSA-N 220.224 1.752 30 40 BDEB C[n+]1nsc(/C=N\O)c1-c1ccccc1 13402114 QNGUICYAERLYET-XFFZJAGNSA-O 220.277 1.443 30 40 BDEB N#CCC(=O)Nc1cc(-c2ccccc2)n[nH]1 15830018 VDWRXOLXAFWSOH-UHFFFAOYSA-N 226.239 1.929 30 40 BDEB C=C(C)COCCN=C(N(C)C)N(C)C 252488168 IMHCROQDKJBGCU-UHFFFAOYSA-N 213.325 1.058 30 40 BDEB N#Cc1ccc(N2C[C@H]3CCC[C@@H]3C2)nn1 301948083 HUXKWXNFDLEONW-NXEZZACHSA-N 214.272 1.585 30 40 BDEB CN(CCO)C(=O)Nc1ccc(C#N)cc1 32796841 KZJWSNQVANQZLY-UHFFFAOYSA-N 219.244 1.014 30 40 BDEB C#CCn1c(=N)sc2cccc(F)c21 11919961 MXHQDBRFUYOOAT-UHFFFAOYSA-N 206.245 1.955 30 40 BDEB N/C(=N/C[C@H]1CC=CCC1)N1CCSCC1 104177405 LQGFRWMGDYTIPY-NSHDSACASA-N 239.388 1.706 30 40 BDEB C=CCN/C(=N\[C@H](C)[C@H]1CCCO1)NCC 69704404 AMZAAGOECVBMQD-GHMZBOCLSA-N 225.336 1.295 30 40 BDEB CC[C@@H](CC#N)NC(=O)c1cc(OC)ns1 521396297 JOHXCEWKAPFTAQ-ZETCQYMHSA-N 239.300 1.574 30 40 BDEB C[C@H](NC(=O)[C@H]1CCCN1)c1cccc(C#N)c1 72542865 GANNZYYVIAHRFI-GXFFZTMASA-N 243.310 1.487 30 40 BDEB C#CCn1c([C@H](C)NC(C)=O)nc2ccccc21 40187788 LMIKKINYOFCAAV-JTQLQIEISA-N 241.294 1.867 30 40 BDEB COCOc1ccc([C@@H]2C[C@H]2C=O)cc1 96029609 XOUNKEFYNPDERF-JQWIXIFHSA-N 206.241 1.972 30 40 BDEB CCN(CC)c1ccc(C=Nc2nnn[nH]2)cc1 254311403 DZUYMBPVPGFPMN-UHFFFAOYSA-N 244.302 1.797 30 40 BDEB N#Cc1ccc(N2CC[C@@H](C(=O)O)C2)c(F)c1 62132898 OKLSAKLXOGFNEW-SECBINFHSA-N 234.230 1.608 30 40 BDEB in-vitro CC#CCOc1cccc(C(=O)N(C)C)c1 97144534 HJQPLQVMKZJXOM-UHFFFAOYSA-N 217.268 1.791 30 40 BDEB CC#CCN1CCC(OC[C@H]2CCCO2)CC1 89914012 NNZMMNFDNJCRAN-CQSZACIVSA-N 237.343 1.670 30 40 BDEB COc1ccc(/C=N/C(S)=N\N)cc1 3176782 VYFAJRODFHLMBG-IZZDOVSWSA-N 209.274 1.274 30 40 BDEB C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@]1(C)O[C@@H]2C 5822568 JVTPPBDUXQMTCU-RBPQBLHMSA-N 244.254 1.308 30 40 BDEB CCc1ccc(/C=N\N=C(\N)S)cc1 5453852 GHYBFTMRZWJKKV-GHXNOFRVSA-N 207.302 1.827 30 40 BDEB N#Cc1ccc(NC[C@H]2CCCO2)nc1 19509165 YVZLCEWOTJRPRJ-SNVBAGLBSA-N 203.245 1.544 30 40 BDEB CCOC(=O)/C(=N/Nc1ccccc1C)C(C)=O 135528 PTVRFGJEUPUIAS-NTCAYCPXSA-N 248.282 1.915 30 40 BDEB CN(C)C(=O)[C@@H]1O[C@]1(C)c1ccccc1 1564159 OWJOPPYQVWMODX-CMPLNLGQSA-N 205.257 1.389 30 40 BDEB CCC[C@H]1O[C@]1(CC)COC(=O)NC 1690652 XMPDSPRZQUTOJO-PSASIEDQSA-N 201.266 1.690 30 40 BDEB CC1=C(C)C(=O)C(NC[C@H]2CCCO2)=CC1=O 3193153 UVROAAMBEOUCSQ-SNVBAGLBSA-N 235.283 1.127 30 40 BDEB Nc1ccc(NC=C2C(=O)CCCC2=O)cc1 3256277 NGLLFOBBHSSWTQ-UHFFFAOYSA-N 230.267 1.887 30 40 BDEB N#C[C@H]1CNc2cc(F)c(F)cc2C1=O 67341192 MIHNJHFLPKNLHA-YFKPBYRVSA-N 208.167 1.713 30 40 BDEB Cc1ccc(C#N)c(OCCCC#N)n1 4054597 GDMBMIDWAGMRDM-UHFFFAOYSA-N 201.229 1.944 30 40 BDEB C/N=C/c1cc2ccc(C)cc2[nH]c1=O 13788182 NDJVOAWJTOLVMB-NTUHNPAUSA-N 200.241 1.885 30 40 BDEB CCc1c(C)c(C#N)c2n(c1=O)C[C@@H](C)O2 4786549 DANKNYDPEUIIOA-SSDOTTSWSA-N 218.256 1.372 30 40 BDEB C/N=C(/NC)NCCc1cccc(C)c1 75581911 RZFMJAVKWJVGNM-UHFFFAOYSA-N 205.305 1.332 30 40 BDEB CN(CCC#N)[C@@H](CCO)c1ccccc1 75898131 IVOVQVSEHJSBTF-ZDUSSCGKSA-N 218.300 1.956 30 40 BDEB CCCSc1nc(C)c(C#N)c(N)n1 225890811 LSRDGUOURNTFNZ-UHFFFAOYSA-N 208.290 1.741 30 40 BDEB Cc1cccc(C(=O)N2CC(O)(CC#N)C2)c1F 193989075 UMYFYIBLLXBOFZ-UHFFFAOYSA-N 248.257 1.235 30 40 BDEB C#CCN1CCC(CN(CC)CC)CC1 51908089 IZONMQYFRZIWIR-UHFFFAOYSA-N 208.349 1.673 30 40 BDEB C=CCCC[C@@H](C)NC(=O)N1CC[C@@H](CO)C1 95987675 YDADLNCHEOZKLX-VXGBXAGGSA-N 240.347 1.755 30 40 BDEB C[n+]1cccc(/C(=N\O)c2ccccc2)c1 439991 NZNHLIPAQFDTIM-YPKPFQOOSA-O 213.260 1.738 30 40 BDEB CCOc1ccc(N/N=C(\C#N)C(N)=S)cc1 45960 CSOXAZJJGGLOJK-XNTDXEJSSA-N 248.311 1.663 30 40 BDEB CCOC(=O)NCCCCCC(=O)C[N+](=O)[O-] 103451512 YZEIMJKAYDGQQT-UHFFFAOYSA-N 246.263 1.139 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@@H]1CO 116180568 HRHTUPLABYFOKC-RKDXNWHRSA-N 226.276 1.128 30 40 BDEB N#Cc1cccc(OCc2ccoc2C(N)=O)c1 69566568 WLFVDUUZYVDSCB-UHFFFAOYSA-N 242.234 1.829 30 40 BDEB CC[C@@H]1C(=O)[C@H](C#N)CN1C(=O)OC(C)(C)C 49587201 HEQLFIDMGZNTDD-RKDXNWHRSA-N 238.287 1.725 30 40 BDEB C=C(C)CN(CC)S(=O)(=O)N1CCCCC1 40050357 AFVCRRUUFNMNBI-UHFFFAOYSA-N 246.376 1.615 30 40 BDEB CN(/C(N)=N/C[C@@H]1CCC=CO1)C1CC1 225435830 GQBOGEBMXHHUAZ-JTQLQIEISA-N 209.293 1.088 30 40 BDEB COc1ccccc1-n1cc(N)c(C#N)c1 242547907 KYLNTGIKDPXTBY-UHFFFAOYSA-N 213.240 1.940 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](O)C1(C)C 953067707 UNDJFJSBMKUPQA-RKDXNWHRSA-N 240.303 1.516 30 40 BDEB C=CC[C@H](C)[C@H](C)NCCS(C)(=O)=O 95421219 NKHPRGGQSSVCAV-UWVGGRQHSA-N 219.350 1.221 30 40 BDEB CCOC(=O)c1[nH]c(=S)[nH]c1/N=C(/C)O 1409350 SHZISCGKSVSJIF-UHFFFAOYSA-N 229.261 1.857 30 40 BDEB CC(C)=CC(=O)c1cc(O)c(O)cc1O 2243840 OAPQTJUMDYSVBG-UHFFFAOYSA-N 208.213 1.952 30 40 BDEB biogenic COC(=O)CCCN1CCCC(C)(C)[C@@H]1C#N 390835619 SNMMEKXRCHMJBF-NSHDSACASA-N 238.331 1.954 30 40 BDEB Cc1nccc2c1cnc1c(C#N)cnn12 1405158 NIGKDSDCDONCCL-UHFFFAOYSA-N 209.212 1.458 30 40 BDEB C=CCNC(=O)Nc1nc(C)ccc1OC 97378651 LHEBSZQJLKGKDW-UHFFFAOYSA-N 221.260 1.706 30 40 BDEB N#Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] 100018701 XBQUNNGYNBKOCN-UHFFFAOYSA-N 238.115 1.283 30 40 BDEB N/C(=N/C1CC1)NCc1cccc(Cl)c1 52345271 PIKUKQRWMZDOKP-UHFFFAOYSA-N 223.707 1.907 30 40 BDEB Cc1[nH]c(=N)c(C#C[Si](C)(C)C)cc1[N+](=O)[O-] 575399441 CEQZEVFMBRIENM-UHFFFAOYSA-N 249.346 1.940 30 40 BDEB O=C(O)C(=O)/C=C/C=C/c1ccccc1 1598781 HXBHTZSDWPPLKO-KBXRYBNXSA-N 202.209 1.910 30 40 BDEB CC(=O)OC12CC3C[C@@H](C1)C(=NO)[C@H](C3)C2 12341666 UGNOYDFYSRTGAX-PYDJHFLYSA-N 223.272 1.958 30 40 BDEB Cc1ccc(/C=N\NC(N)=S)c(C)c1 16893547 SEPDUMUQRDUADZ-SDQBBNPISA-N 207.302 1.471 30 40 BDEB C/C(=N/NC(N)=S)c1ccc(C)c(C)c1 17189101 MMRXEGMXAFJIBQ-LCYFTJDESA-N 221.329 1.861 30 40 BDEB CC(=O)/C=C1\CC(=O)N(C)c2ccccc2N1 18212667 YCIMIWSJTNBBPH-JXMROGBWSA-N 230.267 1.938 30 40 BDEB N#Cc1cc(N2C[C@H]3CCC[C@@]3(CO)C2)ccn1 1888844036 CWWLPSUKPXXFBI-RISCZKNCSA-N 243.310 1.552 30 40 BDEB C#CCNC(=O)NCc1ccc(OC)c(OC)c1 30987807 YIIBKBVLTKMJBI-UHFFFAOYSA-N 248.282 1.136 30 40 BDEB CN(C)C1=C(Cl)C(=O)C(=O)c2cccnc21 1569856 JZIHJMYEVFQVME-UHFFFAOYSA-N 236.658 1.316 30 40 BDEB C[C@]1(c2ccc(Cl)cc2)NCC(=O)N1O 1707080 AIEDQTQUZPPQPY-JTQLQIEISA-N 226.663 1.334 30 40 BDEB COc1cccc(-c2noc(N)c2C#N)c1 4111770 LBMZAKFWENQQBW-UHFFFAOYSA-N 215.212 1.804 30 40 BDEB N#CCC(=O)Nc1cccc(C(=O)O)c1 12650249 WWKXOBNWVCCMHY-UHFFFAOYSA-N 204.185 1.237 30 40 BDEB COc1ccccc1[C@H](C#N)N1CCOCC1 19934293 WMTIBMMUBUEJJQ-LBPRGKRZSA-N 232.283 1.592 30 40 BDEB O=C(N/C=N/O)c1ccc(-n2ccnc2)cc1 15957128 QUCXUVJSMIFRPA-UHFFFAOYSA-N 230.227 1.020 30 40 BDEB CC(C)(C)c1nc(C#N)c(N2CCNCC2)o1 72238622 HSUBCLBVQLXDRR-UHFFFAOYSA-N 234.303 1.253 30 40 BDEB C#CC[C@H](C)OC(=O)c1cnc2ccccn12 84636665 IIHXKGRJIHYXRN-JTQLQIEISA-N 228.251 1.903 30 40 BDEB CC#CCNc1ccc(-n2cnnn2)c(C)c1 95988301 UETBEMJAZGZXIW-UHFFFAOYSA-N 227.271 1.406 30 40 BDEB Cc1ccc2c(c1C)N(C)C(=O)/C2=N\O 46084771 HSKMGNLGSKKVHT-XFXZXTDPSA-N 204.229 1.458 30 40 BDEB N#Cc1ccc(CN2CCCC[C@@H]2CN)cc1 91365817 YKMPNYXJKCXUMA-CQSZACIVSA-N 229.327 1.871 30 40 BDEB N#Cc1ccc(SCCOCCO)c(F)c1 96424948 ZUUVCFUYRNLIIT-UHFFFAOYSA-N 241.287 1.798 30 40 BDEB CC(C)c1ccc(/C=N/Nc2nnn[nH]2)cc1 16575765 ZWNHKKXTBZGNLD-KPKJPENVSA-N 230.275 1.769 30 40 BDEB CCOc1ccc(/C=C\C=N/NC(N)=S)cc1 17285667 ZTMPMFGKXFXYJD-HNOCESSGSA-N 249.339 1.918 30 40 BDEB CCOc1ccc(/C=N/O)cc1C(=O)O 8324448 YIDYXWVFELOUKE-IZZDOVSWSA-N 209.201 1.592 30 40 BDEB COc1ccccc1/C=C/C=N/n1cnnc1 1740456 YRBSRMZUFKCQFY-PXNAYESVSA-N 228.255 1.834 30 40 BDEB COc1ccc(-n2nc(C)c(C#N)n2)cc1 62719936 RXHSFPFXGUHHEY-UHFFFAOYSA-N 214.228 1.456 30 40 BDEB CC(C)[C@H](N)C(=O)N(C)Cc1cccc(C#N)c1 37807937 VUSCRXJZGVKNIR-ZDUSSCGKSA-N 245.326 1.500 30 40 BDEB C=CCNC(=O)c1cccnc1-c1cnn(C)c1 32590459 LOYFBLZTDDITSQ-UHFFFAOYSA-N 242.282 1.398 30 40 BDEB CN/C(N)=N/Cc1c(Cl)cccc1OC 188286854 WAQHWNPSTZJGLM-UHFFFAOYSA-N 227.695 1.383 30 40 BDEB CC(=O)N(C)[C@@H]1CCN(c2ccc(C#N)cn2)C1 1062864516 SDFKKJGDJXVYLJ-GFCCVEGCSA-N 244.298 1.010 30 40 BDEB Cc1ccc(N/N=C2/SC(=O)NC2=O)cc1 5615076 HYALXQJFWSGDBC-UKTHLTGXSA-N 235.268 1.703 30 40 BDEB Oc1c(Cl)cccc1/C=N/c1nnc[nH]1 5995957 RWLXNNTVECUSHB-NYYWCZLTSA-N 222.635 1.914 30 40 BDEB COC(=O)[C@@H](CCC=O)NC(=O)OC(C)(C)C 168717087 NYHRPAGNOWCCDT-MRVPVSSYSA-N 245.275 1.032 30 40 BDEB N#Cc1cc(-c2ccccc2)c(N)[nH]c1=O 17111126 RZJFNTXITWCKRV-UHFFFAOYSA-N 211.224 1.496 30 40 BDEB C#CCNC(=O)NCCc1cc(C)ccc1OC 32862875 MPNRABQROYPWNL-UHFFFAOYSA-N 246.310 1.479 30 40 BDEB O/N=C1\[C@H]2[C@H]3C[C@H]4[C@H]2/C(=N\O)[C@@H]2[C@H]1[C@@H]3[C@H]24 104202340 SVFZGSIUSSQSRE-MTJQYTKESA-N 204.229 1.035 30 40 BDEB CNC(=S)N(C)/N=C/CC(=O)c1ccccc1 408723320 QREARHORLSFHIR-NTEUORMPSA-N 249.339 1.681 30 40 BDEB CCOc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-] 4181864 YHGJVIFBXCFQRM-UHFFFAOYSA-N 237.171 1.773 30 40 BDEB Cn1ccnc1C/C(=N/O)c1ccccc1 9318747 XWYIBTNAXPAQLG-KAMYIIQDSA-N 215.256 1.841 30 40 BDEB N#Cc1ccc(N2CCC(C(N)=O)CC2)cc1 19867608 KYGOMJUVWVTSGP-UHFFFAOYSA-N 229.283 1.260 30 40 BDEB CC(C)[C@@H](Nc1cccc(F)c1C#N)C(N)=O 95427458 XYYKDRFXKCZGQJ-LLVKDONJSA-N 235.262 1.619 30 40 BDEB C=CCC[C@@H](CC)N[C@@H]1CCC(=O)N(C)C1 95968256 SBZDRJGAANYBLP-VXGBXAGGSA-N 224.348 1.942 30 40 BDEB C=C(Cl)CN1CCC(NC(=O)C2CC2)CC1 42294396 MESJBLYARPLEHT-UHFFFAOYSA-N 242.750 1.730 30 40 BDEB Cc1nc(C(=O)N2CCCCC2)ccc1C#N 40505701 VMLZGKMJHRSLMK-UHFFFAOYSA-N 229.283 1.888 30 40 BDEB Cc1csc(-n2cc(C=O)cc2C#N)n1 225299294 JGSOBYUMUYDTFH-UHFFFAOYSA-N 217.253 1.926 30 40 BDEB C=CCNC(=O)CCc1nc(C(C)C)no1 40088793 FKWZZFNAIUCXKP-UHFFFAOYSA-N 223.276 1.428 30 40 BDEB COc1ccc(C=NO)c(OC)c1OC 252370184 ZWGRTKBQWHZYFL-UHFFFAOYSA-N 211.217 1.521 30 40 BDEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1NC[C@@H]1CCCO1 257345356 SWFAXNZONMKAJP-BUDOCHIOSA-N 224.304 1.384 30 40 BDEB COc1cc(C#CCCO)cc(OC)c1 87124237 NNOQNIHSJHYGBK-UHFFFAOYSA-N 206.241 1.438 30 40 BDEB Cc1ncsc1CCn1ccc(C#N)cc1=O 585141507 ATLXACJJVOTHAV-UHFFFAOYSA-N 245.307 1.728 30 40 BDEB CC(C)n1ccc(C(=O)OC[C@@H](C)C#N)n1 89894089 OSFQXOPRPVACMM-VIFPVBQESA-N 221.260 1.780 30 40 BDEB C=CCSc1nc2ccccc2c(=O)n1N 82299745 PQZKYHOJHPBMLN-UHFFFAOYSA-N 233.296 1.388 30 40 BDEB COc1cc(/C(C)=N/n2cnnc2)ccc1O 8470785 LELONAQBDZFHES-RIYZIHGNSA-N 232.243 1.265 30 40 BDEB COC[C@@H](C)OS(=O)(=O)c1ccccc1N 20155263 IYRZLCNYJCOZDR-MRVPVSSYSA-N 245.300 1.009 30 40 BDEB CC(=C1C(=O)c2ccccc2C1=O)N(C)C 2807203 GIILEDQFSJXZOO-UHFFFAOYSA-N 215.252 1.901 30 40 BDEB N#Cc1cc(C#N)c([N+](=O)[O-])cc1[N+](=O)[O-] 3130597 ZIQXTCHFRRGWIJ-UHFFFAOYSA-N 218.128 1.246 30 40 BDEB C=CCN(CC=C)c1ncccc1CN 42783571 GBIGLMAIOXXKJS-UHFFFAOYSA-N 203.289 1.719 30 40 BDEB NC/C(O)=N/c1cccc2cccnc12 34827570 RBKYJYFSMHPAFS-UHFFFAOYSA-N 201.229 1.782 30 40 BDEB in-vitro CC(C)(C)CCCNCCCNC(=O)/C=N/O 1946402 SCPAUWNZLPIFAN-XNTDXEJSSA-N 243.351 1.369 30 40 BDEB CCN(C[C@@H]1CCCO1)C(=O)C(C)(C)C#N 44752671 CHGUTROUFDFETA-JTQLQIEISA-N 224.304 1.564 30 40 BDEB O=C1[C@@H](c2ccccc2)[C@@H]2C=C[C@H](C2)N1O 103050849 RIMKUYAISOWOOS-UTUOFQBUSA-N 215.252 1.946 30 40 BDEB COC(=O)[C@H]1O[C@]1(C)c1ccc(OC)cc1 59442315 PYJFQHLTTWFMBD-ZYHUDNBSSA-N 222.240 1.482 30 40 BDEB C=CCN1C(=O)N/C(=C/c2cccc(F)c2)C1=O 409148483 ZLKSQLRFAAEBIZ-DHZHZOJOSA-N 246.241 1.904 30 40 BDEB CCc1ccc(/C=N/Nc2nn[nH]n2)cc1 6791634 PVHQQTUQRIIVKR-YRNVUSSQSA-N 216.248 1.208 30 40 BDEB CCN/C(=N/C)NC[C@@H]1COc2ccccc2O1 73714538 LPLUNUQRUVEOGS-SNVBAGLBSA-N 249.314 1.011 30 40 BDEB CCc1ccc(N2CC(=O)[C@H](C#N)C2)cc1 72206627 UFVVBQILISPDRK-LLVKDONJSA-N 214.268 1.778 30 40 BDEB CCOC(=O)CN(CC#N)C1CCCCC1 96412975 FEHOPVFWNGJBSV-UHFFFAOYSA-N 224.304 1.708 30 40 BDEB CCCCCCCOCCOCCOCCO 71788561 JGYBFWKYAGGOCT-UHFFFAOYSA-N 248.363 1.999 30 40 BDEB in-vitro CCO/C=N/c1c(C#N)c(CC#N)nn1C 17060367 GUBGJPASYMZTAY-NTUHNPAUSA-N 217.232 1.054 30 40 BDEB O=C1C=CC(=O)c2c(C3CCNCC3)c[nH]c21 575627695 ZPQNDFWJLOPFRZ-UHFFFAOYSA-N 230.267 1.417 30 40 BDEB NC(N)=N/N=C\c1cccc2ccccc12 13468083 NVHWNXLYJMDMAD-NVNXTCNLSA-N 212.256 1.447 30 40 BDEB CC#CC[N+](C)(C)CC(=O)c1ccccc1 1822460 PQUWQHPBDKEYNM-UHFFFAOYSA-N 216.304 1.969 30 40 BDEB CC1(C)CC(=O)C(/C=N/CCO)=C(O)C1 11535981 RYLVERRZOXGSED-KPKJPENVSA-N 211.261 1.251 30 40 BDEB O=c1[nH]c2ccccc2n1/N=C/c1cccnc1 9425733 AWCHEMVSKIPOFQ-OQLLNIDSSA-N 238.250 1.607 30 40 BDEB Cc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)o1 16742144 YMSREWLMBPGPBJ-VKRGWIQLSA-N 227.285 1.194 30 40 BDEB O=c1[nH]cc(/N=C/c2ccccc2Cl)c(=O)[nH]1 17001461 SZJQYVOIDZFXDH-WLRTZDKTSA-N 249.657 1.467 30 40 BDEB C[C@@](O)(C#CC#C[C@](C)(O)C1CC1)C1CC1 226795921 HOIYIRQHOGSNER-OKILXGFUSA-N 218.296 1.315 30 40 BDEB CCCc1c(C)nc(O)c(C#N)c1C#N 35326403 OXITWBSGITYRIH-UHFFFAOYSA-N 201.229 1.791 30 40 BDEB N#C[C@H]1CN(c2ccc(Cl)cc2)CC1=O 72206678 NWAQEUZXVVKKPZ-QMMMGPOBSA-N 220.659 1.869 30 40 BDEB C#CCOC(=O)c1cc(N)ccc1N(C)C 226279231 VMZMPPKNQLWFDM-UHFFFAOYSA-N 218.256 1.125 30 40 BDEB C[C@@H](O/N=C/c1cccc([N+](=O)[O-])c1)C(=O)O 349801 RIQFULUXUCSLCO-PKTIUJEHSA-N 238.199 1.418 30 40 BDEB COc1ccc(/C=C/C(C)=N/NC(N)=S)cc1 16940765 LHHIWFIZRSMHOO-LDKZCNOQSA-N 249.339 1.918 30 40 BDEB CN1CC[C@@H](Oc2cnccc2C#N)C1 34134428 HFIPMKDJGNOZBI-SNVBAGLBSA-N 203.245 1.036 30 40 BDEB C[C@@H](C#N)Sc1nnc(C(F)(F)F)n1C 40457005 OHBQBFPTRXDNMY-BYPYZUCNSA-N 236.222 1.838 30 40 BDEB Cc1c(C(N)=O)oc2c1/C(=N\O)CC(C)(C)C2 100931421 RUZCEYMQMAMOGF-AUWJEWJLSA-N 236.271 1.838 30 40 BDEB C=CCN1C(=O)/C(=N/O)c2ccccc21 101253554 AHZYYNWKSVWDPG-ZRDIBKRKSA-N 202.213 1.398 30 40 BDEB C#CCNC(=O)CCc1c[nH]c2ccccc12 22761401 RZMDLVARUYFHIL-UHFFFAOYSA-N 226.279 1.850 30 40 BDEB C=CCNC(=O)c1c(C)nsc1NC 16969704 OZSFWDDWFWTVJG-UHFFFAOYSA-N 211.290 1.409 30 40 BDEB C[C@@H](CN/C(N)=N/C1CC1)c1ccccc1 72280330 UPFYQVHIPORJKF-JTQLQIEISA-N 217.316 1.857 30 40 BDEB COc1ccc(C(=O)OC[C@@H]2CO2)cc1 4267812 UHCJWFWQAJFHBA-JTQLQIEISA-N 208.213 1.251 30 40 BDEB biogenic NC(N)=Nc1nc2cc(Cl)ccc2s1 84670636 ZGDAQPGELKQGGY-UHFFFAOYSA-N 226.692 1.855 30 40 BDEB N#CC1(NC(=O)[C@H]2C[C@@H]3C=C[C@@H]2C3)CCOCC1 195546201 USFNJTUUSJVKBZ-UTUOFQBUSA-N 246.310 1.388 30 40 BDEB N#Cc1oc(C(=O)O)cc1Br 85395531 HTPWZMHBKNNFDA-UHFFFAOYSA-N 215.990 1.612 30 40 BDEB Cn1nc(OCc2ccccc2)c(C#N)c1N 225829282 ULZSENQUSWMCDB-UHFFFAOYSA-N 228.255 1.453 30 40 BDEB C[C@H]1CN([C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)C[C@@H](C)O1 257345341 LBUFKKCLEPGQPI-CQFDKVBZSA-N 238.331 1.724 30 40 BDEB CC(C)(C)OC(=O)N1[C@@H](C=O)CC[C@@H]1C=O 252479482 BGDNMZXNMFWVHQ-RKDXNWHRSA-N 227.260 1.152 30 40 BDEB CN(C)/C=C/C(=O)c1cnc2ccccn12 89157389 PUMYPORBYBAZNV-SOFGYWHQSA-N 215.256 1.592 30 40 BDEB CCCCNC(=O)Nc1cccc(C#CCO)n1 37551734 ALPLIWPRBWAVSV-UHFFFAOYSA-N 247.298 1.347 30 40 BDEB CCC[C@H]1NC(=S)N(C)C(C)=C1C(C)=O 408729916 FCRKNDSOEDJQHN-SECBINFHSA-N 226.345 1.838 30 40 BDEB COc1ccc(OC)c2c1C[C@@H]1O[C@@H]1C2 34428115 XZIDAWSWGWZKOO-TXEJJXNPSA-N 206.241 1.570 30 40 BDEB in-vitro CC1(C)[C@]2(C(=O)NO)CC[C@@]1(C)C(=O)C2 217592652 DURFECMHOHGJSW-WDEREUQCSA-N 211.261 1.277 30 40 BDEB CC/N=C(/N)NCc1ccc(F)c(C)c1 195529963 NVMFEUJYFLRPSS-UHFFFAOYSA-N 209.268 1.558 30 40 BDEB COc1cc(C#N)cc(CN(C)C)c1O 225722876 QUFCLGWAUITULJ-UHFFFAOYSA-N 206.245 1.334 30 40 BDEB CN(C)C(=O)N[C@H]1CC[C@H](CC=O)CC1 575440848 MWXVDWTUGGJHSF-MGCOHNPYSA-N 212.293 1.405 30 40 BDEB CN/C=C(\Br)C(=O)C(F)(F)F 104990204 DWLOWVJFGPLMGA-IHWYPQMZSA-N 231.999 1.574 30 40 BDEB CCCCCCCC(=O)NC[C@H](C)O 102064864 HYALHALGUKZZPY-JTQLQIEISA-N 201.310 1.844 30 40 BDEB Clc1ccccc1/C=N/Nc1nnn[nH]1 5771396 KCNIEMZHJKIPSL-BJMVGYQFSA-N 222.639 1.299 30 40 BDEB Nc1nc(Cl)c(CC=O)c(Cl)n1 38337532 YZNXZOTWXBYFRP-UHFFFAOYSA-N 206.032 1.107 30 40 BDEB COC(=O)/C(O)=C/C(=O)c1cc(C)ccc1F 100965972 ZRSAFPCDULQIGJ-WDZFZDKYSA-N 238.214 1.932 30 40 BDEB COC(=O)N1CC[C@H](Nc2ncccc2C#N)C1 76063674 UVIBRRXXENGLIJ-JTQLQIEISA-N 246.270 1.206 30 40 BDEB O=C(O)/C(Cc1ccnc2ccccc12)=N/O 8626764 RQUIQZCARLEUHE-SDNWHVSQSA-N 230.223 1.692 30 40 BDEB in-vitro c1ccc(CO[C@@H]2[C@@H]3CO[C@@H](O3)[C@H]3O[C@@H]32)cc1 101035318 YVZYNXNBLFZJNU-QWQWKMKNSA-N 234.251 1.094 30 40 BDEB C[C@@H](C#N)NC(=O)C1(c2ccccc2)CC1 60393632 BOCCPGYGWRLXQQ-JTQLQIEISA-N 214.268 1.746 30 40 BDEB COc1ccc(N2CCN(CCC#N)CC2)cc1 19471153 OMIZOVALEFBEAO-UHFFFAOYSA-N 245.326 1.731 30 40 BDEB C[C@H]1CN1[P@](=O)(OCCC#N)N1C[C@H]1C 301054529 ZVEJWJJNVYVXEN-QDRLCHPJSA-N 229.220 1.433 30 40 BDEB N#C[C@@H](c1ccccc1)N1CCNCC1 19803232 BHGROGKAGDDTQA-LBPRGKRZSA-N 201.273 1.156 30 40 BDEB in-vitro C/N=C(/NCCOc1ccccc1)NC1CC1 72270945 XBZVODSJNOYNOW-UHFFFAOYSA-N 233.315 1.393 30 40 BDEB Cn1cc(Br)c(CC#N)n1 72209649 VYZNKXBPWQXLFC-UHFFFAOYSA-N 200.039 1.249 30 40 BDEB CN(N)c1ncc(Br)cc1C#N 199552047 FBDFGUSKAUVRJF-UHFFFAOYSA-N 227.065 1.026 30 40 BDEB N#C[C@]1(c2ccccc2)CCC(=O)[C@@H](C(=O)O)C1 669371003 MNVAICNAWZPSCR-FZMZJTMJSA-N 243.262 1.902 30 40 BDEB CCCCCCC[C@](C)(NC(N)=O)C(=O)O 2048194 UVMFFBCBXJKVKR-NSHDSACASA-N 230.308 1.859 30 40 BDEB C=C(C)C(=O)OCCP(=O)(OC)OC 34580363 QOOHUWULLQCUGG-UHFFFAOYSA-N 222.177 1.592 30 40 BDEB N#C[C@]1(CO)CSC[C@H](Cc2ccccc2)N1 1772820921 VIIVBJWOQAGWFH-STQMWFEESA-N 248.351 1.189 30 40 BDEB COC(=O)/C(=N\Nc1cccc(C)c1)C(C)=O 17110547 CQQWYSBFVRZLDF-KAMYIIQDSA-N 234.255 1.525 30 40 BDEB CC#CCSCCN1C(=O)NC(C)(C)C1=O 166604315 WJRJSTOZRMIUGE-UHFFFAOYSA-N 240.328 1.073 30 40 BDEB CN(C)/N=C/C=C1/N=C(c2ccccc2)OC1=O 1576588 OWHKJWZRPQQUBC-GBMJPCLJSA-N 243.266 1.421 30 40 BDEB N#Cc1ccccc1CN1CCC[C@@H](O)C1 20941329 DUGBIJCQRKDHGK-CYBMUJFWSA-N 216.284 1.515 30 40 BDEB C=CCN(CC=C)C(=O)c1ccc2[nH]nnc2c1 78868725 GFNYLEBCCMIDDB-UHFFFAOYSA-N 242.282 1.772 30 40 BDEB COc1cccc(OC[C@H]2CO[S@](=O)O2)c1 4954168 NUVIMQQWEGHXKX-MGPLVRAMSA-N 244.268 1.068 30 40 BDEB N#Cc1cc([N+](=O)[O-])cc(Br)c1O 108363221 GTCJBEBQHLCXMM-UHFFFAOYSA-N 243.016 1.935 30 40 BDEB CCCCn1c(S[C@H](C)C#N)n[nH]c1=O 36665923 ODSLIYPCBVGPRV-SSDOTTSWSA-N 226.305 1.376 30 40 BDEB CC[C@]1(C)Cc2[nH]c(=O)c(C#N)cc2CO1 3984591 QJJKDPQXRFSKRT-GFCCVEGCSA-N 218.256 1.488 30 40 BDEB biogenic Cc1nnc(=O)[nH]c1N/N=C/c1ccc(F)cc1 3946833 VWFTZBPPMRDHMG-AWNIVKPZSA-N 247.233 1.058 30 40 BDEB CCOc1ccccc1/C=N/Nc1nnn[nH]1 4150944 ZRSVBCANPMXANU-YRNVUSSQSA-N 232.247 1.044 30 40 BDEB CC[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O 4567307 KMOJYSLOIJOPQE-KIFNTFBYSA-N 237.284 1.611 30 40 BDEB C=CC[C@@H](NCCN1CCNCC1)C(C)C 20130069 ILNUCEWDXDXWSO-CYBMUJFWSA-N 225.380 1.082 30 40 BDEB CC(C)N(CCN)Cc1ccc(C#N)cc1 79420454 XOQYWGNDUKIRBE-UHFFFAOYSA-N 217.316 1.727 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1ccccc1C 137659732 DVCKCJYZGNXMSO-SNVBAGLBSA-N 217.224 1.491 30 40 BDEB C=C(COc1c(F)cccc1F)C(=O)O 88121220 SHVNGTXJYHTYQT-UHFFFAOYSA-N 214.167 1.984 30 40 BDEB COCc1noc(-c2cc(C#N)cn2C)n1 81533738 SVENPBDDPRDCCM-UHFFFAOYSA-N 218.216 1.093 30 40 BDEB Cc1cc(C#N)cnc1B1OC(C)(C)C(C)(C)O1 169969238 XNPIYQSLCWJMFY-UHFFFAOYSA-N 244.103 1.561 30 40 BDEB N#Cc1ccc(COC(=O)C2=COCCO2)cc1 3556077 JKXKGTDYIQTZJN-UHFFFAOYSA-N 245.234 1.490 30 40 BDEB CCOC(=O)C(CCCC#N)C(=O)OCC 22053825 TXBCSTVTPWJWRR-UHFFFAOYSA-N 227.260 1.423 30 40 BDEB in-vitro C#CCNC(=O)CN(CC)C1CCCCC1 40473261 CSBVCAYUZYUUNI-UHFFFAOYSA-N 222.332 1.390 30 40 BDEB CCCCCCCNC(=O)C(=O)NC1CC1 103752122 JBKYKJBVBACPBE-UHFFFAOYSA-N 226.320 1.352 30 40 BDEB CN1C(=O)CS/C1=C/C(=O)c1ccco1 100264145 GDGSPUTXXDTUPI-BJMVGYQFSA-N 223.253 1.509 30 40 BDEB Cc1ccc(F)c(S(=O)(=O)CC#N)c1 67172793 JUHHITWZHMEHRB-UHFFFAOYSA-N 213.233 1.431 30 40 BDEB C#CCC(C)(C)OC[C@@H](O)CN1CCCC1 28295219 SFGJKWKWBLUPND-LBPRGKRZSA-N 225.332 1.262 30 40 BDEB CC/N=C(/N)N(C)CCOc1ccccc1 73738747 LTXHZMDWLOEQIH-UHFFFAOYSA-N 221.304 1.332 30 40 BDEB C[C@@H](CN(C)c1ccc(C#N)cn1)C(=O)O 42704397 CPTQBZIADTYICB-QMMMGPOBSA-N 219.244 1.110 30 40 BDEB CC(C)(C)OC(=O)[C@@H](c1ccccc1)[C@H](N)C#N 83263163 HSFLTNVWUWGPIR-NEPJUHHUSA-N 246.310 1.963 30 40 BDEB Cn1nc(C(F)(F)F)c(C=NO)c1Cl 255187427 DLPHSMVZPMWKEM-UHFFFAOYSA-N 227.573 1.900 30 40 BDEB C=CC/N=C(/NCCOC)N1CCC[C@H](C)C1 72876403 IEAVVVRNKDMWKC-LBPRGKRZSA-N 239.363 1.496 30 40 BDEB COC(=O)/C(=N\Nc1ccc(C)cc1C)C(C)=O 100921342 WTAMGWZAHSVEGK-QINSGFPZSA-N 248.282 1.833 30 40 BDEB N#CCc1ccc(NC(=O)CCC(=O)O)cc1 148570 YZDJFQDHPNTFKH-UHFFFAOYSA-N 232.239 1.556 30 40 BDEB Nc1cccc2c1ccc[n+]2CC(=O)C1CC1 8793541 LVTXYMFFGXZYGO-UHFFFAOYSA-O 227.287 1.689 30 40 BDEB O=C1CCC(=O)C1=NNc1ccccc1[N+](=O)[O-] 109708072 LDTRHAWOVVTTGH-UHFFFAOYSA-N 247.210 1.295 30 40 BDEB N#Cc1cc(Br)c(C2CC2)[nH]c1=O 29753766 GAHGJKPNUCANQV-UHFFFAOYSA-N 239.072 1.886 30 40 BDEB C=CCN(CC=C)S(=O)(=O)N1CCCCC1 65515139 ARDDNISBSBZNNC-UHFFFAOYSA-N 244.360 1.391 30 40 BDEB CCCCCOc1ccccc1/C=N/N=C(N)N 4551265 BCCWHIMTWZVURV-MHWRWJLKSA-N 248.330 1.863 30 40 BDEB C/C(=N\N=C1\NC(=O)CS1)c1cccs1 5725212 NPZODRVSHYWZGC-IZZDOVSWSA-N 239.325 1.691 30 40 BDEB C=CCCC(=O)NC1CCC(C(N)=O)CC1 66634818 UBUNTYZOLLLVCU-UHFFFAOYSA-N 224.304 1.113 30 40 BDEB CCCS(=O)(=O)OC[C@H]1CCCCC[C@H]1N 95469485 UPXNEKBNTYSUBS-GHMZBOCLSA-N 249.376 1.650 30 40 BDEB Cc1cc(N2CCO[C@H](C#N)C2)ncc1[N+](=O)[O-] 74748551 RXDWZHSVCOWTPV-SECBINFHSA-N 248.242 1.027 30 40 BDEB N/C(Cc1c(F)ccc(F)c1F)=N\O 75932103 SEBMKDXYDRLZNW-UHFFFAOYSA-N 204.151 1.393 30 40 BDEB Cc1ocnc1C/N=C(/O)N1CC(F)C1 329758856 OEDPCLDFFJLWRN-UHFFFAOYSA-N 213.212 1.051 30 40 BDEB C[C@@]1(O)CC(=O)C=C(c2ccccn2)C1 40538549 CXJWXXKFSLZCRC-LBPRGKRZSA-N 203.241 1.579 30 40 BDEB CS/C(=N/c1ccnc(F)c1)NC#N 98175299 RWCSYFQXCKRRHP-UHFFFAOYSA-N 210.237 1.642 30 40 BDEB CS(=O)(=O)OC[C@H]1Cc2ccccc21 71790401 WTSWKCRVIXHSSH-SECBINFHSA-N 212.270 1.303 30 40 BDEB in-vitro CN/C(=N\CCC1CCCC1)NC1CC1 225541227 LPDSHQBWCSRQRB-UHFFFAOYSA-N 209.337 1.894 30 40 BDEB CCN1C(=O)COc2ccc(C#N)cc21 107832653 GUJLYHIFOJTFTL-UHFFFAOYSA-N 202.213 1.304 30 40 BDEB Cn1ccc(C(=O)Nc2ccccc2C#N)n1 13667849 PVXJWMLRPPNMQU-UHFFFAOYSA-N 226.239 1.544 30 40 BDEB COc1cccc(N(C)C(=O)C2(C#N)CC2)c1 156927686 RCUKFHIHFQGAMJ-UHFFFAOYSA-N 230.267 1.962 30 40 BDEB C=C(C)C(=O)N1CC[C@@H]2C[C@@]21C(=O)N1CCCC1 2056224970 LGYVITJJRDHCQG-RISCZKNCSA-N 248.326 1.176 30 40 BDEB C=CCCCN1CCC(C(=O)NC2CC2)CC1 363233723 ALESHXFXPFLAQI-UHFFFAOYSA-N 236.359 1.943 30 40 BDEB C[C@@H]1CC(C)(C)N2C(=O)/C(=N/N)c3cccc1c32 12341630 OIGDVAFZPAOYHA-IHIVVTSMSA-N 243.310 1.982 30 40 BDEB C[S@]1(=O)=N/C(=N/C#N)c2ccccc21 104201645 LBRGFBVOZZIFMY-CFRMROPGSA-N 205.242 1.385 30 40 BDEB COc1ccccc1[C@H]1OC(N)=C(O)C1=O 103606154 JGFAFTAQNNPZFR-SNVBAGLBSA-N 221.212 1.021 30 40 BDEB CC(C)CNC(=O)CO/N=C(/N)C1CCCC1 48610091 OJIJZBYSQPLADE-UHFFFAOYSA-N 241.335 1.238 30 40 BDEB CN/C(S)=N/N=C(/C)c1ccc(O)cc1 4039949 XHXZDLQSDCGCAW-GHXNOFRVSA-N 223.301 1.621 30 40 BDEB COC(=O)c1cc2cc(C#N)ccc2[nH]1 66338797 UEDIACVNFFMSHB-UHFFFAOYSA-N 200.197 1.826 30 40 BDEB N#Cc1ccccc1N1CCC[C@H](C(=O)O)C1 15443103 DPCRZOIVBBSRNW-NSHDSACASA-N 230.267 1.859 30 40 BDEB CNC(=NCCc1ccc(F)c(OC)c1)NC 91518145 BBXHDKQOAFKONX-UHFFFAOYSA-N 239.294 1.172 30 40 BDEB C=CCc1c(O)ccc(C(=O)OC)c1O 39373089 MQVLGWJNQVUNCV-UHFFFAOYSA-N 208.213 1.613 30 40 BDEB CCS(=O)(=O)C[C@H](C#N)C1CCCC1 217761524 DIDAHJMTSBNSEH-JTQLQIEISA-N 215.318 1.751 30 40 BDEB CN(C)C(Sc1ccccn1)=[N+](C)C 136011619 VTJHVQOQJXKSRZ-UHFFFAOYSA-N 210.326 1.363 30 40 BDEB C#CCn1c(CNC(=O)CC)nc2ccccc21 40274362 FWOWTQVGISVSRQ-UHFFFAOYSA-N 241.294 1.696 30 40 BDEB Cc1ccc2cc(C(=O)NO)ccc2n1 82770562 CBSBEFHMBXAMKT-UHFFFAOYSA-N 202.213 1.662 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H](C#N)C[C@@H]1C(=O)O 34382986 MIVXQYMYEMUMKK-JGVFFNPUSA-N 240.259 1.220 30 40 BDEB C[C@@H]1CN(Cc2ccc(C#N)cc2)CCO1 12975392 ZAAVSIIZBDCWIC-LLVKDONJSA-N 216.284 1.779 30 40 BDEB C=CCOCCCC[C@@H](C(C)=O)C(=O)OC 1631828 LQRAQSLICHLSBO-NSHDSACASA-N 228.288 1.738 30 40 BDEB Cc1ccc(C/C=N/NC(N)=S)cc1 4582717 AXPCAXHMHLMRNY-KPKJPENVSA-N 207.302 1.357 30 40 BDEB CCCCCCCCN[C@@H](CC(=O)O)C(=O)O 100055220 WLNJJLYIPFNOEJ-JTQLQIEISA-N 245.319 1.864 30 40 BDEB CC[C@](C)(O)CNC(=O)Nc1cccc(C#N)c1 58195838 NXTCXJLYVAWRFR-ZDUSSCGKSA-N 247.298 1.841 30 40 BDEB C=C1C[C@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)O)C1 115071295 XDCPEAITKWRVEB-IUCAKERBSA-N 241.287 1.931 30 40 BDEB CC(C)(C#N)C(=O)N1CCC[C@@H](n2cccn2)C1 65624885 MDKQNFKRZXOIDE-LLVKDONJSA-N 246.314 1.596 30 40 BDEB Cc1ncsc1C(=O)N(CCC#N)CCC#N 67676726 DIFFKLDCJKAKDZ-UHFFFAOYSA-N 248.311 1.721 30 40 BDEB C#CCNC(=O)CN(C)[C@H](C)c1ccc(F)cc1 16431827 XZZBPDVZSHDXND-LLVKDONJSA-N 248.301 1.568 30 40 BDEB Cc1ccc([C@@H]2[C@@H](C=O)[C@@H]2S(C)(=O)=O)cc1 218547064 ITKJPFLNWMFZBT-UTUOFQBUSA-N 238.308 1.321 30 40 BDEB C=CCNC[C@@H](O)c1cccc(OC)c1 32011685 UDGTZYHATIBJGJ-GFCCVEGCSA-N 207.273 1.504 30 40 BDEB CC(C)(C)OC(=O)C[C@](C)(C#N)C(=O)O 95347542 MIRBMHHZLRQLQM-SNVBAGLBSA-N 213.233 1.333 30 40 BDEB c1ccc(CN2CC[C@H]([C@H]3CO3)C2)cc1 252515328 IUMMLOACSOTXSI-QWHCGFSZSA-N 203.285 1.907 30 40 BDEB COC(=O)c1cc2ncc(C#N)cc2n1C 37593630 NSKMQRPJCROLJW-UHFFFAOYSA-N 215.212 1.232 30 40 BDEB N#Cc1cccnc1N[C@@H]1CCC[C@H]1C(N)=O 89773313 AGPIUPWVXHOJTF-NXEZZACHSA-N 230.271 1.019 30 40 BDEB C=C(C)/C=N/NS(=O)(=O)c1ccc(C)cc1 1722451 DFRBAKOXXPWJNC-XYOKQWHBSA-N 238.312 1.835 30 40 BDEB C/C(=N\n1cnnc1)c1ccc(O)cc1 101400203 NIMAFFJOGSTDPK-MDWZMJQESA-N 202.217 1.256 30 40 BDEB CO/N=C/c1cc(OC)c(OC)c(OC)c1 1630485 NUVWFJYZGTWHQS-KPKJPENVSA-N 225.244 1.693 30 40 BDEB N#Cc1ccc(NC(=O)N2CCC[C@@H](O)C2)cc1 35200053 VJWLRKDPRMSDOD-GFCCVEGCSA-N 245.282 1.547 30 40 BDEB O=C(NCC#Cc1ccccc1)N1CCCC1 45432248 UREYIAMTVRIYTG-UHFFFAOYSA-N 228.295 1.844 30 40 BDEB N#Cc1cccc(C(=O)Nc2nncs2)c1 19814327 AOEPPMXDPHALRW-UHFFFAOYSA-N 230.252 1.662 30 40 BDEB C#C[C@H](C)OC(=O)c1cc(C)nn1CC 96442446 VJQYRNMEAGALJN-VIFPVBQESA-N 206.245 1.390 30 40 BDEB CC1=NNC(=O)/C1=N\Nc1ccccc1F 8664971 TWHKCIVZQXMPEL-UHFFFAOYSA-N 220.207 1.099 30 40 BDEB N#CCCCn1cnc(C2CCC2)cc1=O 89701743 CYHOELWYSOMJBM-UHFFFAOYSA-N 217.272 1.815 30 40 BDEB C[C@@H](O)CCN(C)Cc1ccccc1C#N 75780374 KRBSSCVUIPJPLZ-LLVKDONJSA-N 218.300 1.761 30 40 BDEB COc1cccc(N2CC(=O)[C@@H](C#N)C2)c1 72206649 KVXZNOGNKXZKEB-VIFPVBQESA-N 216.240 1.224 30 40 BDEB C[C@H]1CN(C)CCN1Cc1ccc(C#N)cc1F 89939281 AUCOLHQLPLBBIR-NSHDSACASA-N 247.317 1.833 30 40 BDEB C[C@H]1[C@@H](CO)CCCN1c1cc(C#N)ccn1 516913930 HGSQOWZSGDPAOM-CMPLNLGQSA-N 231.299 1.550 30 40 BDEB C=C(C=Nn1cncn1)/C(=C\C=C/C)OC 257345407 OPNHPGCWEVNHHZ-BHDCSPGZSA-N 218.260 1.775 30 40 BDEB CC#CCN[C@H](CO)c1ccc(CC)cc1 96006494 XXVDFOSFUKCHPK-CQSZACIVSA-N 217.312 1.895 30 40 BDEB CC1(C)CC(=O)C=C(Nn2cnnc2)C1 5414934 PIIOADMWVJXSJK-UHFFFAOYSA-N 206.249 1.095 30 40 BDEB Cc1ccccc1N(C[C@H]1CO1)C[C@@H]1CO1 17062906 OVEUFHOBGCSKSH-TXEJJXNPSA-N 219.284 1.599 30 40 BDEB N#Cc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1 2731821 YIALWNWWJOVCJG-NXEZZACHSA-N 234.280 1.346 30 40 BDEB C[C@H]1CN([C@@H](C#N)c2ccco2)CCO1 41097085 PDADWWPXGAKEOP-UWVGGRQHSA-N 206.245 1.565 30 40 BDEB Cc1ccc(C)c([C@@H](C#N)C(=O)C(=O)O)c1 1752304 GBIBWCFHETWHQN-SNVBAGLBSA-N 217.224 1.564 30 40 BDEB C=CCOC(=O)[C@@H](C#N)[C@@H](C)CC(=O)OCC 1696874 YWMSCKOMLJKIMH-UWVGGRQHSA-N 239.271 1.445 30 40 BDEB C=CCOC(=O)c1ccc(-n2cncn2)nc1 3050988 GLVXZILJTXOHJN-UHFFFAOYSA-N 230.227 1.005 30 40 BDEB CN(C)c1ccc(/C=C/C=N/n2cnnc2)cc1 1877799 SQYQYMYBJMOGGZ-BKXBXYNISA-N 241.298 1.891 30 40 BDEB C=CCN(CC=C)C(=O)c1cnn(C)c1 27937956 PCSBJNNNYWQDRE-UHFFFAOYSA-N 205.261 1.234 30 40 BDEB C=C(Br)CN(C)C(C)(C)CO 71915027 NJOBHEYNLYOIJY-UHFFFAOYSA-N 222.126 1.598 30 40 BDEB Cc1nn(CC(=O)C(C)(C)C)c(=O)c(C#N)c1C 7441422 GSZVDFHDARDDIR-UHFFFAOYSA-N 247.298 1.347 30 40 BDEB CC(C)(C)OC(=O)N(CCC#N)CC(=O)O 98213377 KRSMAQOZWBFLTM-UHFFFAOYSA-N 228.248 1.222 30 40 BDEB in-vitro N#Cc1nnc(-c2ccc([N+](=O)[O-])cc2)[nH]1 36648081 XPOIFYMEFDSEPK-UHFFFAOYSA-N 215.172 1.252 30 40 BDEB CC/N=C(/NCC1CCC1)N1CCCC1 225543087 YBZWPJRNDJGYLJ-UHFFFAOYSA-N 209.337 1.848 30 40 BDEB CC#CCN1CCCc2cc(C(N)=O)ccc21 97099254 ZSJLLGQXNGMOND-UHFFFAOYSA-N 228.295 1.561 30 40 BDEB C#CCNC(=O)[C@@H](C)Oc1cccc(C)c1F 97054526 YSIUNEUGARZFSP-SNVBAGLBSA-N 235.258 1.651 30 40 BDEB CC1(C)[C@H]2C(=O)N(C[C@H]3CO3)C(=O)[C@@]3(C)CC[C@@]213 15220797 OSHDZHWWMWQUSS-NYHSCFHFSA-N 249.310 1.197 30 40 BDEB O=C1CN[C@H](c2ccc(Cl)cc2)N1O 17429643 FENHTBUIOQWPRM-VIFPVBQESA-N 212.636 1.160 30 40 BDEB C=CCN1CCC[C@@H]1c1noc(CC)n1 72279308 CAYGOZLJMVRHSU-SECBINFHSA-N 207.277 1.955 30 40 BDEB CCCN/C(N)=N/CC[C@H](C)SC 72272562 XDOJPWRJPNQDCV-QMMMGPOBSA-N 203.355 1.442 30 40 BDEB CC[C@@H](CC#N)NCc1cnn(CC)c1 97140657 WLVNBXDWZGXJFN-NSHDSACASA-N 206.293 1.685 30 40 BDEB C=C(Cl)CN1CCC[C@@H](C2OCCO2)C1 69489536 ZEIPBDHATRIXCB-SNVBAGLBSA-N 231.723 1.824 30 40 BDEB CCCn1c(C#N)cc(N)c1N1CCOCC1 225868394 FUUAHNIRPLLVOR-UHFFFAOYSA-N 234.303 1.189 30 40 BDEB COc1ccc(/N=C/N=C2\NC(=O)CS2)cc1 226820326 HNCLJOXMWUIRAG-UHFFFAOYSA-N 249.295 1.574 30 40 BDEB CN(Cc1ccc(C#N)cc1F)C(C)(C)CO 96412969 KNQAUKGFQYUYRK-UHFFFAOYSA-N 236.290 1.900 30 40 BDEB C[C@@H]1CN(Cc2ccccc2)C[C@@H]2O[C@H]21 252506369 WAJZNQCSIZHBAX-WXHSDQCUSA-N 203.285 1.906 30 40 BDEB CCC[C@H](C#N)NC(=O)c1ccc(N(C)C)nc1 78979451 JBLIBFSFADLLQX-LLVKDONJSA-N 246.314 1.570 30 40 BDEB Cc1ccc(/C=C2\S/C(=N\C=O)NC2=O)o1 16348036 HHIHEXJHEDKFRT-YWEYNIOJSA-N 236.252 1.304 30 40 BDEB C#CCOC(=O)Nc1ccc([N+](=O)[O-])cc1 16737493 QDQOBLQMGKZQET-UHFFFAOYSA-N 220.184 1.777 30 40 BDEB N#C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 166312520 QBESZVDHHCKBAK-SECBINFHSA-N 217.184 1.611 30 40 BDEB Cc1cccn2c(=O)nc(SCC#N)nc12 4504146 QWOUHWDXAWJGSL-UHFFFAOYSA-N 232.268 1.014 30 40 BDEB COC(=O)C12CC3C[C@H](C1)C(=NO)[C@H](C3)C2 108424361 CZMJAARNXUICRD-HLXSOGAOSA-N 223.272 1.816 30 40 BDEB CCN(CC(=O)NCCC#N)c1cccc(F)c1 48599649 ROPQCMOROOPKHA-UHFFFAOYSA-N 249.289 1.682 30 40 BDEB CC(C)(C)[S@@](=O)/N=C/c1cccnc1 39018860 BMQNAHRVOYMEED-BCNIOPEESA-N 210.302 1.963 30 40 BDEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccco1 7988237 VKOGVPYVPICQIT-LLVKDONJSA-N 244.254 1.749 30 40 BDEB CCONC(=O)COc1ccc(C#N)cc1 17821443 SXYFGKWSOVKIHF-UHFFFAOYSA-N 220.228 1.005 30 40 BDEB CC1(C)CC(=O)c2cc(C#N)c(=O)oc2C1 75627272 WUPNGXAMMWVHOO-UHFFFAOYSA-N 217.224 1.667 30 40 BDEB COc1cccc(COS(C)(=O)=O)c1 34557375 ZDPLZPVVDSIISQ-UHFFFAOYSA-N 216.258 1.171 30 40 BDEB C#CCNC(=O)N[C@H]1CCCC[C@@H]1n1cccn1 74804521 YQPZRWNOBPDYQA-RYUDHWBXSA-N 246.314 1.299 30 40 BDEB C=C1CC(=O)N(c2cccc(OC)c2)C1=O 196738494 LJXIHHIXPXYPGL-UHFFFAOYSA-N 217.224 1.515 30 40 BDEB N#CCc1n[nH]cc1I 96509084 WJCCHOJQWIUHDU-UHFFFAOYSA-N 233.012 1.080 30 40 BDEB CNc1nn(-c2ccc(C)cc2C)nc1C#N 256046629 HETYMLMINUUMNM-UHFFFAOYSA-N 227.271 1.798 30 40 BDEB Cc1nn(C)c(C)c1C(=O)/C=C/c1cnn(C)c1 49151560 FNENWACMORVTCD-AATRIKPKSA-N 244.298 1.667 30 40 BDEB N#Cc1ccccc1CN1CCC[C@H](CO)C1 16337909 IWONZNMPDKMWRJ-LBPRGKRZSA-N 230.311 1.763 30 40 BDEB COc1ccc2ccccc2c1/C(N)=N/O 4203687 YJRBPHASBXZGII-UHFFFAOYSA-N 216.240 1.943 30 40 BDEB N#C[C@@]1(C(N)=O)O[C@@H]1c1ccccc1Cl 1737092 WCSCPOAGZYIJED-PSASIEDQSA-N 222.631 1.159 30 40 BDEB O=C1CCc2cc(OC[C@@H]3CO3)ccc2N1 22215197 DYLLIXGCEBNMDQ-SNVBAGLBSA-N 219.240 1.349 30 40 BDEB O=C(O)CO/N=C/c1ccc(Cl)cc1 6926223 XDAGIYLKQAPEQR-VZUCSPMQSA-N 213.620 1.775 30 40 BDEB Cn1nccc1CNC(=O)c1cccc(C#N)c1 47457036 PTNFZTHPQRTLQM-UHFFFAOYSA-N 240.266 1.222 30 40 BDEB Cn1/c(=N/N=C\C(=O)O)sc2ccccc21 104099955 ZCLADCIJWYXODG-SUYBHAEQSA-N 235.268 1.211 30 40 BDEB N#Cc1ccc(=O)n(Cc2ccc(F)cc2)c1 310368732 NAGMKRPDIOBSLG-UHFFFAOYSA-N 228.226 1.907 30 40 BDEB CN/C(=N\CCCOCC(C)C)NC1CC1 97001090 IXYNVLPICZQNBZ-UHFFFAOYSA-N 227.352 1.377 30 40 BDEB N#CCC[C@H](C#N)CN1CC(n2cccn2)C1 71877116 XDNLHABYMGZOER-LLVKDONJSA-N 229.287 1.183 30 40 BDEB C/N=C(/NCc1ccc(C)c(OC)c1)NC1CC1 95349748 QKJJNYPWMQOJJX-UHFFFAOYSA-N 247.342 1.831 30 40 BDEB C=CCN(CC=C)C(=O)c1ccn(C)n1 27971121 ZAUGSVNMYHCXTK-UHFFFAOYSA-N 205.261 1.234 30 40 BDEB COc1ccc(C)cc1-n1ncc(C#N)c1N 32015535 UOXGZJPQBYDEOW-UHFFFAOYSA-N 228.255 1.643 30 40 BDEB Cc1nc2ccccn2c1C(=O)/C=C/N(C)C 82238083 XGBUIIXQUIOSSV-VQHVLOKHSA-N 229.283 1.901 30 40 BDEB C#CCOc1ccc(C(=O)N2CCSC2)cc1 98013230 LCFPJFOWXRICOM-UHFFFAOYSA-N 247.319 1.845 30 40 BDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(c1ncc(F)cn1)C2 253372708 GGTMXLINXXEPIF-MVWJERBFSA-N 249.289 1.786 30 40 BDEB CN/C(=N/CCSC)NCc1ccco1 252487077 HRZKXXYKQXPBJZ-UHFFFAOYSA-N 227.333 1.308 30 40 BDEB CN(CC(=O)N(C)C)Cc1cc(C#N)ccc1F 37250360 VPPBHJRKWPKEJV-UHFFFAOYSA-N 249.289 1.217 30 40 BDEB C[C@H](C#N)CNc1ncc(Br)cn1 80757254 MEWVZMGLTMQXFA-ZCFIWIBFSA-N 241.092 1.811 30 40 BDEB CCCCCCC/C=C/[C@@H](O)[C@@H](N)CO 43335325 NCNKWPUJUUMFNR-VDTGWRSZSA-N 215.337 1.584 30 40 BDEB in-vitro C/N=C(\NC)NCC(C)(C)c1ccc(OC)cc1 76105406 QYTHIDZZCATUHT-UHFFFAOYSA-N 249.358 1.768 30 40 BDEB C=CCNC[C@H](O)Cn1ccc2ccccc21 3127605 JXOQSVHPAGFMHY-ZDUSSCGKSA-N 230.311 1.778 30 40 BDEB N#C[C@H]1CN(Cc2cccc(F)c2)CCO1 106310626 WNFUZWYKAFYODQ-LBPRGKRZSA-N 220.247 1.550 30 40 BDEB CO/N=C(/C)CCS(=O)(=O)c1ccccc1 4041526 XCASSGSJMWIVLG-BENRWUELSA-N 241.312 1.873 30 40 BDEB COC(=O)/C(=C\c1c[nH]c2ccccc12)[N+](=O)[O-] 4714022 VPJPJUJKYXQNJD-IZZDOVSWSA-N 246.222 1.959 30 40 BDEB CC(=O)C(C(=O)O)=C1SCCCS1 34638908 UZUCFOJNBZYGLO-UHFFFAOYSA-N 218.299 1.742 30 40 BDEB CCOC(=O)c1[nH]c(C)c(/C(C)=N/N)c1C 37624385 XBBVQSRXFJLRCQ-RIYZIHGNSA-N 223.276 1.491 30 40 BDEB N#C[C@H](N)C(=O)Nc1cccc(Cl)c1 199749139 HRKJLHRWKDNXGY-QMMMGPOBSA-N 209.636 1.129 30 40 BDEB N#CC1(C(=O)NCCc2cccs2)CC1 44225624 FOIDBVTYODDNKZ-UHFFFAOYSA-N 220.297 1.711 30 40 BDEB CN/C(N)=N/CCCCN1CCCC[C@H]1C 252537813 MKOTYTPBAHFELC-LLVKDONJSA-N 226.368 1.175 30 40 BDEB N#Cc1ccccc1N1C(=O)CCC1=O 1654184 RZSMWXOBGCRPQP-UHFFFAOYSA-N 200.197 1.212 30 40 BDEB Cc1cc(C)cc(-n2nnnc2SCC#N)c1 21507099 KHVNSXBPNSGYBJ-UHFFFAOYSA-N 245.311 1.895 30 40 BDEB C=C(C)C(C(=O)OCC)C(=O)OCC 1716467 HMVGQYOAXPORIW-UHFFFAOYSA-N 200.234 1.305 30 40 BDEB COc1ccc(NC(C)=O)cc1NCCC#N 2581956 OVTCINJDJPHUBX-UHFFFAOYSA-N 233.271 1.979 30 40 BDEB OCC#Cc1ccc(Br)cn1 34200520 HDNAKCCUGDNOSZ-UHFFFAOYSA-N 212.046 1.188 30 40 BDEB in-vitro C=CCNC(=O)CN1CCCc2cccc(F)c21 58114895 QCCMCTJNBABFJC-UHFFFAOYSA-N 248.301 1.881 30 40 BDEB C=C(C)COc1cccc(O[C@@H](C)C(N)=O)c1 92923021 XMIWTDHTIZOFFI-JTQLQIEISA-N 235.283 1.894 30 40 BDEB C=CCNC(=S)NNc1ccccc1 5157601 ILMQLIPLNJWMGA-UHFFFAOYSA-N 207.302 1.664 30 40 BDEB Nc1c(Cl)ncnc1N/N=C/c1ccco1 5389327 IGBRXHQBUDBHSM-LNKIKWGQSA-N 237.650 1.751 30 40 BDEB C=CCO[C@@H](C)C(=O)N(C)c1cccc(C)n1 75141251 OQZDELULYZYDRG-NSHDSACASA-N 234.299 1.944 30 40 BDEB F[C@H](C(F)(F)F)C(F)(F)COC[C@@H]1CO1 38171682 OHNPHEFKAOEHSF-UHNVWZDZSA-N 238.127 1.938 30 40 BDEB CN(C)CC(=O)[C@H](C#N)c1ccccc1 90502217 YIBKYVIFYWTSLQ-LLVKDONJSA-N 202.257 1.424 30 40 BDEB N#Cc1cc(F)c(O[C@H]2CCNC2)cc1F 242688350 VNKJLHANFWLTJB-QMMMGPOBSA-N 224.210 1.577 30 40 BDEB [O-][n+]1c2c(nn1-c1ccccc1)C(=NO)CCC2 256016999 ZYNLIBFRCCLRLW-UHFFFAOYSA-N 244.254 1.020 30 40 BDEB C=C(C)Cn1ccn(C2CCCC2)c(=O)c1=O 1888834199 NCKWTOBPSGDWAN-UHFFFAOYSA-N 234.299 1.701 30 40 BDEB CCCOC(=O)C(=O)[C@@H](C#N)c1ccccc1 5555224 IKYRQDVNKFOZDW-NSHDSACASA-N 231.251 1.816 30 40 BDEB CC(=O)/C(=N\O)C(=O)OCc1ccccc1 17376417 NUEOCDPXZSQJMD-ZRDIBKRKSA-N 221.212 1.149 30 40 BDEB N#Cc1cccnc1N1CCN(C2CCC2)CC1 172069021 OPZGKYVKXXBZOE-UHFFFAOYSA-N 242.326 1.628 30 40 BDEB CC(=O)C(=NNc1ccc(C(C)=O)cc1)C(C)=O 46382 BZOOGTUIHCFELT-UHFFFAOYSA-N 246.266 1.835 30 40 BDEB C=CCNC(=O)C[C@@H](C)NC(=O)c1ccccc1 25378734 OINIDVNNEZAZOK-LLVKDONJSA-N 246.310 1.497 30 40 BDEB CCc1cc(OC(=O)CC=O)ccc1F 26893574 GWUKBUABAKVSAG-UHFFFAOYSA-N 210.204 1.883 30 40 BDEB Cc1cccc(NC(=O)/C(C#N)=N\O)c1 101390795 JTLJDFWSRDIRQP-LCYFTJDESA-N 203.201 1.287 30 40 BDEB C=C(C)CSc1nnnn1CC(F)(F)F 69485437 DOTWIHOXPAHUII-UHFFFAOYSA-N 238.238 1.904 30 40 BDEB C=CCN(C)CC1CCN(C[C@@H](C)O)CC1 69897175 ZBVGSKNCZXQWTK-GFCCVEGCSA-N 226.364 1.197 30 40 BDEB CN(C)c1ccc([C@@H]2CNC[C@@H]2C#N)cc1 259802732 NTSHXXPKQIWHED-AAEUAGOBSA-N 215.300 1.579 30 40 BDEB CC(/C=N/N=C(N)N)=C\c1ccccc1 5823382 JWXAGPNSDZBUAD-AITIXOJYSA-N 202.261 1.349 30 40 BDEB CCC1=[N+]([O-])[N+]([O-])=C(c2ccccc2)/C1=N\O 19173012 YBZCNGVJZJWDFI-BENRWUELSA-N 233.227 1.106 30 40 BDEB C=C(C)CSC1=NN/C(=C2\C=CC=N2)O1 9579399 FCCRCQZJRBPTNL-HJWRWDBZSA-N 221.285 1.996 30 40 BDEB C=CCOc1ccc(CNc2nn[nH]n2)cc1 4356044 XWIPDQMVFBNIKE-UHFFFAOYSA-N 231.259 1.377 30 40 BDEB N#CCC(=O)c1ncccc1Br 1857794001 QGQRAYSNTUHFIC-UHFFFAOYSA-N 225.045 1.940 30 40 BDEB C[C@H](C1CCCCC1)[C@@H](C#N)C(=O)NC(N)=O 1680560 BTOCSVZQLWKORC-PSASIEDQSA-N 237.303 1.537 30 40 BDEB C=CCn1nnnc1SC[C@H]1CCCOC1 79109746 NPBJVFGGSRBXMM-VIFPVBQESA-N 240.332 1.378 30 40 BDEB C[C@]1(C#CCN2CCOCC2)CC1(Cl)Cl 22015099 OZRWQULUNBCRPK-JTQLQIEISA-N 248.153 1.906 30 40 BDEB O=C1C=C(NCc2cccnc2)CCC1 22127114 MMUAQFFACDJHQC-UHFFFAOYSA-N 202.257 1.808 30 40 BDEB C=C(C)CN(CC)C(=O)c1ccc(C(N)=O)cc1 49033221 WZAPOMHBUYESME-UHFFFAOYSA-N 246.310 1.824 30 40 BDEB CCOC(=O)[C@@H](C)N(C)Cc1ccc(C#N)cc1 65533831 NIVLEIKPUPXHQP-LLVKDONJSA-N 246.310 1.942 30 40 BDEB CC(C)(C)C(=O)C1C(C#N)(C#N)C1(C#N)C#N 15107840 DXJAUBCSOSAXTG-UHFFFAOYSA-N 226.239 1.299 30 40 BDEB COc1ccc(C(=O)OC[C@H]2CO2)cc1 4267814 UHCJWFWQAJFHBA-SNVBAGLBSA-N 208.213 1.251 30 40 BDEB biogenic CO[C@H](C/N=C(\N)N1CCCCCC1)C(C)C 195539987 PZPHPCZEHJWKFK-GFCCVEGCSA-N 241.379 1.848 30 40 BDEB OC[C@@H]1CCCCN1[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2 257345284 NNCGJXHCTDUHAH-YLUHJHNYSA-N 238.331 1.462 30 40 BDEB C#C[C@H](NC[C@@H](O)c1ccccc1)[C@@H]1CCCO1 390834406 YDMRTROADGGPEA-ZNMIVQPWSA-N 245.322 1.490 30 40 BDEB CC(C)(C)OC(=O)N[C@@H](C=O)C[C@@H]1CCCO1 1554770414 WCXIEBYEAQBJHE-ZJUUUORDSA-N 243.303 1.648 30 40 BDEB COc1cccc(-n2nc(C)c(C#N)c2N)c1 205779834 FLEGCTIKOICUHK-UHFFFAOYSA-N 228.255 1.643 30 40 BDEB C[C@H]1[C@H]2C[C@H](C/C2=N\NC(N)=S)C1(C)C 12418141 FFVDDDDYYODYEL-IWVHUPSLSA-N 225.361 1.878 30 40 BDEB CCOC(=O)c1c(Cl)c(C)nc(O)c1C#N 17111449 AYCZUBANXIZXGI-UHFFFAOYSA-N 240.646 1.797 30 40 BDEB C=CCN1CCN(c2ccccn2)CC1 40460976 VVBIZTBKCXOKNN-UHFFFAOYSA-N 203.289 1.390 30 40 BDEB CC(C)OS(=O)(=O)c1ccccc1N 20155252 COPPPDNMHTZMON-UHFFFAOYSA-N 215.274 1.383 30 40 BDEB C#CCN(CC(N)=O)[C@H]1CCc2ccccc21 40539390 XZDYJDZRGLBSLM-ZDUSSCGKSA-N 228.295 1.094 30 40 BDEB N#Cc1cnn2c1nc(O)c1ccccc12 78704 XPVNWXTVBDLWTI-UHFFFAOYSA-N 210.196 1.460 30 40 BDEB C=CCN1C(=O)C(=O)c2cccc(C)c21 2029240 FEDOTBAMULGUGW-UHFFFAOYSA-N 201.225 1.710 30 40 BDEB C=CCn1nnnc1NCc1ccccc1C 7602075 TZGWEGCDQQGNLN-UHFFFAOYSA-N 229.287 1.780 30 40 BDEB CC(C)(C)OC(=O)N[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C=O 72481751 RVKGEQNCWLODKY-ZDCRXTMVSA-N 237.299 1.901 30 40 BDEB COc1ccc(CN(C)CC#N)cc1C 65606531 QDGXZGYVBMSVTO-UHFFFAOYSA-N 204.273 1.959 30 40 BDEB C#CC[C@@H](C(=O)OC)c1ccc(C(=O)OC)cc1 66352307 WPUHVBXXNXFUJZ-GFCCVEGCSA-N 246.262 1.753 30 40 BDEB in-vitro C/C(=N\Nc1cc[nH]c(=O)n1)c1ccncc1 4993487 JSZLQYIGWBMDAZ-OVCLIPMQSA-N 229.243 1.001 30 40 BDEB N#Cc1ccc([C@@H]2N=C(O)[C@@H]3CCCCN32)o1 95403391 ONFAXJMAYQTNIJ-GXSJLCMTSA-N 231.255 1.974 30 40 BDEB COCCCNc1nc2ccccn2c1C#N 69562388 PJLDFENXMUJTCH-UHFFFAOYSA-N 230.271 1.654 30 40 BDEB C=CCN/C(=N\[C@H](C)[C@@H]1CCCO1)NCC 69704400 AMZAAGOECVBMQD-MNOVXSKESA-N 225.336 1.295 30 40 BDEB C#CCCOC(=O)[C@H](C)NC(=O)c1ccccc1 84098903 XFRWSLLXGFFYEY-NSHDSACASA-N 245.278 1.371 30 40 BDEB C=CCN1CC[C@H]2[C@H]1CCN2c1ncc(F)cn1 306138230 RSUKHAWZLPZCOT-NEPJUHHUSA-N 248.305 1.455 30 40 BDEB COCCN(CCOC)c1ccnc(C#N)c1 61815022 AVQYTHRWAZNNEB-UHFFFAOYSA-N 235.287 1.052 30 40 BDEB CC(C)(C)OC(=O)Nc1ncnc(CC#N)n1 228938281 ZIBXZICAQIVUCW-UHFFFAOYSA-N 235.247 1.285 30 40 BDEB C=CCN(CC=C)c1ncnc2c1NC(=O)CN2 41121668 OHYUKFKVJZJALX-UHFFFAOYSA-N 245.286 1.019 30 40 BDEB Cc1cc(C)cc(C(=O)NC[C@H]2CO2)c1 95097038 SSNIOZNOEBXVPL-NSHDSACASA-N 205.257 1.432 30 40 BDEB C#CCN1CCN(C)c2ccccc2C1 69090960 FDROFLPWFFOTDD-UHFFFAOYSA-N 200.285 1.572 30 40 BDEB Cc1[nH]c2ccccc2c1/C=N\n1cncn1 248323 OCYZIEXNDVLVMU-NSIKDUERSA-N 225.255 1.950 30 40 BDEB COc1ccc(/C=C(\C(C)=O)[N+](=O)[O-])cc1 12379245 BUQHNNRNYYPLIU-YRNVUSSQSA-N 221.212 1.902 30 40 BDEB C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1C[C@H](O)C(=C)[C@@H]12 34182862 XFVLNEYIZGZDHP-IKOXMDCHSA-N 246.306 1.987 30 40 BDEB biogenic,in-vitro C#C[C@H](C)OC(=O)c1cnn(-c2ccccc2)n1 76090874 NOUUBRBKRACOPD-JTQLQIEISA-N 241.250 1.446 30 40 BDEB O/N=C(/c1ccco1)[C@@H](O)c1ccco1 8614849 IBNMNXJQIJQANW-RGAIUGGKSA-N 207.185 1.785 30 40 BDEB CCN(CC)CC(=O)N[C@@](C)(C#N)C1CC1 48342082 JJGQFOOLZUXTAC-LBPRGKRZSA-N 223.320 1.137 30 40 BDEB C#Cc1cccc(NC(=O)c2nccnc2N)c1 12981160 SQYBRPYAANAXDL-UHFFFAOYSA-N 238.250 1.292 30 40 BDEB Cc1[nH]c(=O)[nH]c1/C=C/C(=O)c1ccccc1 4549357 ZQSBSNSJNLQUEZ-BQYQJAHWSA-N 228.251 1.908 30 40 BDEB N#CCn1nnc(-c2ccc(F)cc2)n1 5492103 KACOJDORXKQREC-UHFFFAOYSA-N 203.180 1.003 30 40 BDEB C[C@@H]1[C@@H](CO)CCCN1c1cc(C#N)ccn1 516913933 HGSQOWZSGDPAOM-ZYHUDNBSSA-N 231.299 1.550 30 40 BDEB N#C[C@@H]1CCN(Cc2ccccc2)CC1=O 94968042 PLUIIDRINYZIIS-LBPRGKRZSA-N 214.268 1.601 30 40 BDEB C[S@@]1(=O)=N/C(=N\C#N)c2ccccc21 17108130 LBRGFBVOZZIFMY-FPAJZGIOSA-N 205.242 1.385 30 40 BDEB CCOC(=O)C[C@H](C)[C@@H](C#N)C(=O)OCC 1696914 MJBWBQHWBRDLIR-DTWKUNHWSA-N 227.260 1.279 30 40 BDEB CCOC(=O)C(=O)[C@H](C#N)c1ccc(OC)cc1 2276217 DOTCROZEXDRIFU-LLVKDONJSA-N 247.250 1.435 30 40 BDEB N#Cc1cnn(-c2cccc(Cl)c2)n1 62710057 SLUXNCGTILXMDY-UHFFFAOYSA-N 204.620 1.792 30 40 BDEB C=CCOc1ccc(CNCCN(C)C)cc1 20083541 KVHRZHMAEHQFHD-UHFFFAOYSA-N 234.343 1.903 30 40 BDEB Cn1cc(/C=N/N=C(\N)S)c2ccccc21 13687287 GBYGDAYEMDUQKP-AWNIVKPZSA-N 232.312 1.757 30 40 BDEB CCN(CCC#N)C(=O)Cn1ccnc1C(C)C 96001668 GTKFXTFKEGHDGD-UHFFFAOYSA-N 248.330 1.769 30 40 BDEB C#CCN1CCN(CC(F)F)[C@H](CC)C1 96487504 PMHXPNUTQFTEFY-SNVBAGLBSA-N 216.275 1.281 30 40 BDEB COC(=O)c1cc2cc(C#N)cnc2[nH]1 37593615 AHEZITPEAXXKKM-UHFFFAOYSA-N 201.185 1.221 30 40 BDEB N#C[C@@H]1COCCN1Cc1ccc(F)cc1 174848250 OHRLZTJFFQZYHS-GFCCVEGCSA-N 220.247 1.550 30 40 BDEB CCCC(=O)N1CC(Oc2ccc(C#N)cc2)C1 96503099 GJSVMCCAQKVOCJ-UHFFFAOYSA-N 244.294 1.948 30 40 BDEB Cc1ccc(C)c(NC(=O)NC[C@@H]2CO2)c1 95096914 PGNNDIBNPBUTPX-SNVBAGLBSA-N 220.272 1.824 30 40 BDEB N/C(=N/CCc1c(F)cccc1F)NC1CC1 252498531 REBYDNXDLCRYLR-UHFFFAOYSA-N 239.269 1.574 30 40 BDEB COC(=O)c1cc2[nH]ccc2cc1C#N 96321127 SJSXUVJIRVXRNT-UHFFFAOYSA-N 200.197 1.826 30 40 BDEB C/N=C(\NC)NCC1(OC)CCCCC1 186885808 ACWXIUZTSUAYTD-UHFFFAOYSA-N 213.325 1.131 30 40 BDEB COc1ccc(C(=O)/C=C2/NC(=O)CS2)cc1 100338346 NCDRCSXDLFLEDJ-SDQBBNPISA-N 249.291 1.582 30 40 BDEB NC(=S)N/N=C/c1cccc(Cl)c1 99898 IPKPBBJJLUBSAV-VZUCSPMQSA-N 213.693 1.507 30 40 BDEB C=CCNC(=S)Nc1ccc(N(C)C)nc1 55032126 HRVDWXFYOBHVQR-UHFFFAOYSA-N 236.344 1.620 30 40 BDEB C=CCNC(=S)NCc1cn2ccccc2n1 12523692 UCUFDEPDMPOXTN-UHFFFAOYSA-N 246.339 1.484 30 40 BDEB CC(C)N1C[C@H](Nc2ncccc2C#N)CC1=O 60378025 YLDIMMCEBALCPA-LLVKDONJSA-N 244.298 1.374 30 40 BDEB Cc1ccc(C)c(-n2nnnc2SCC#N)c1 16049136 ZORBVNIECSTWQF-UHFFFAOYSA-N 245.311 1.895 30 40 BDEB Cc1cccc(N(CC#N)CCC(N)=O)c1 69537711 NJLYGFIDMAKDDA-UHFFFAOYSA-N 217.272 1.200 30 40 BDEB C=C(Cl)CN(C1CC1)[C@@H](C)C(=O)OC 71910295 SJNPBEWLYVNLLJ-QMMMGPOBSA-N 217.696 1.765 30 40 BDEB CO[C@H]1C(=O)N(c2cccc(Cl)c2)[C@@H]1C=O 218281998 XKZRLVYLBMBGBT-NXEZZACHSA-N 239.658 1.269 30 40 BDEB N#Cc1ccc(CNC[C@H]2CCCNC2)cc1 79439222 IXLABWAWHXNGCL-AWEZNQCLSA-N 229.327 1.647 30 40 BDEB CO[C@@H](CN=C(N(C)C)N(C)C)C(C)(C)C 252481773 CRRQMRYANCWZDD-JTQLQIEISA-N 229.368 1.527 30 40 BDEB CCCN1CCCN(c2ccc(C#N)nc2)CC1 195535305 ZDGIMHDMXLGCSL-UHFFFAOYSA-N 244.342 1.875 30 40 BDEB CCn1c(/C=N/NC(N)=S)cc2ccccc21 5422868 HHNVNKGXSVWQOS-RIYZIHGNSA-N 246.339 1.828 30 40 BDEB C#CCNC(=O)c1ccccc1COC 32816231 FXWUHFZMBHJNAE-UHFFFAOYSA-N 203.241 1.196 30 40 BDEB COC(=O)/C=C1/C[C@H](C)C2=C(N1)SCC2=O 104223323 RZMDAJDYPOWCRZ-BBEKVSQQSA-N 239.296 1.200 30 40 BDEB N#C[C@H]1[C@@H]2CC[C@H](O2)[C@H]1C(=O)Oc1ccccc1 104155895 MYBURNWAGJUZAM-CYDGBPFRSA-N 243.262 1.909 30 40 BDEB CC(=O)C/C(C)=N\CC/N=C(\C)CC(C)=O 102689953 PZRFMNQRPVQCIT-ZKLMZBBOSA-N 224.304 1.866 30 40 BDEB Cc1n[nH]c(N/N=C/c2ccc(F)cc2)nc1=O 3901985 YRNLAMYSJNMKRG-AWNIVKPZSA-N 247.233 1.058 30 40 BDEB N#CCCCSc1nnc(N)s1 7535453 OWAFINPZJRSWRS-UHFFFAOYSA-N 200.292 1.516 30 40 BDEB N#CCC(=O)c1ccc(C(=O)CC#N)cc1 113732526 UGDGBJUIWOFRND-UHFFFAOYSA-N 212.208 1.879 30 40 BDEB Nc1cccc[n+]1/C=C\C(=O)c1ccccc1 35586114 OGKJFJPXRMTOSW-LUAWRHEFSA-O 225.271 1.910 30 40 BDEB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CO1 72207779 LDZCTYGMFKYVKW-BDAKNGLRSA-N 213.277 1.785 30 40 BDEB Cc1cc(=O)nc(N/N=C\c2cccc(O)c2)[nH]1 31667456 WLKZKWFXUIWNCZ-QPEQYQDCSA-N 244.254 1.230 30 40 BDEB COC(=O)CCCn1c(C)ccc1C#N 78405562 WYXBLKIITDWIMJ-UHFFFAOYSA-N 206.245 1.621 30 40 BDEB N#Cc1ccc(O)c(NC(=O)[C@@H]2CCCOC2)c1 96450053 KQVRAJQRMZLTQW-SNVBAGLBSA-N 246.266 1.629 30 40 BDEB CS(=O)(=O)OCc1ccc(Cl)cc1F 148765351 ZFVCITXYZKEIKH-UHFFFAOYSA-N 238.667 1.955 30 40 BDEB CC[C@H](/C(=N/O)c1ccccc1)S(C)(=O)=O 96524550 HENHMJOUPTXKEC-PJSNMCHCSA-N 241.312 1.688 30 40 BDEB C=CCN1CCO[C@@H](c2cc(C)nc(C)n2)C1 257254724 KEJRSIZHHPSODW-CYBMUJFWSA-N 233.315 1.653 30 40 BDEB C#CCN1[C@@H](c2ccccc2)CSC[C@H]1CO 95444026 SMAIGHQEQSUDMJ-ZIAGYGMSSA-N 247.363 1.771 30 40 BDEB N#CC1(C#N)[C@H](C(N)=O)[C@@H]1c1ccc(F)cc1 5864038 ZERARCKFWRIWRU-UWVGGRQHSA-N 229.214 1.058 30 40 BDEB CC(CO)(CO)/N=C/c1cc(Cl)ccc1O 18158450 MITJARPSJXTAJC-WLRTZDKTSA-N 243.690 1.208 30 40 BDEB CCC(=O)Nc1ccc(OCC#N)cc1 18829510 ZZIOGSWDICQVSX-UHFFFAOYSA-N 204.229 1.937 30 40 BDEB N#Cc1ccc(CN2C[C@H]3C[C@@H]2CN3)cc1 19796118 KJGLNJLVGKZHLI-CHWSQXEVSA-N 213.284 1.104 30 40 BDEB CN1CCN(/N=C/c2ccc(N(C)C)cc2)CC1 1602932 TYYQHALXXODOIV-NTCAYCPXSA-N 246.358 1.334 30 40 BDEB C=C(C)CN1C(=O)[C@H]2CC=C(C)C[C@H]2C1=O 100704588 ODEWQPHHSQBWEC-WDEREUQCSA-N 219.284 1.904 30 40 BDEB O=C(O)CCCC#CC#CCCCC(=O)O 2560245 SVCWXPPYJQWHRS-UHFFFAOYSA-N 222.240 1.503 30 40 BDEB C#CCNC(=O)CN1CCCCCCC1 72288397 VEQJXZVSAZJHIG-UHFFFAOYSA-N 208.305 1.002 30 40 BDEB N#C/C(=N\Nc1ccccc1Cl)C(N)=O 100746147 JKONTBNMECYYCP-RIYZIHGNSA-N 222.635 1.117 30 40 BDEB C=CCOCC[C@H](NN)c1ccccc1 19169324 LHOHZFYSCZAQSY-LBPRGKRZSA-N 206.289 1.784 30 40 BDEB CC(C)CCS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1C 84686943 GETJPDYKNCSKIT-BDAKNGLRSA-N 233.333 1.975 30 40 BDEB C=CCNC(=O)c1cn(-c2ccccc2)cn1 227116077 UISZVOOEFSNPNY-UHFFFAOYSA-N 227.267 1.788 30 40 BDEB CC1(C)OB(c2cncc3n[nH]cc23)OC1(C)C 606303335 VXDFLASWJANARV-UHFFFAOYSA-N 245.091 1.257 30 40 BDEB COc1ccc(C#C[C@H](C)O)cc1OC 95631940 ZZPITPCYLZDHLV-VIFPVBQESA-N 206.241 1.436 30 40 BDEB C=CCNC(=S)N/N=C1/C[C@H]2CC=C[C@H]12 33691562 YXQRNZNIJLPEDN-JIBFJXAJSA-N 221.329 1.589 30 40 BDEB C=CCNC(=O)CN(C)CC1CCCCC1 43999867 ATQZQDOODNDUKD-UHFFFAOYSA-N 224.348 1.801 30 40 BDEB CC1(C)OC[C@@H]([C@@H]2O[C@@H]2[C@@H]2COC(C)(C)O2)O1 16051242 LYIKIIQSUALXIQ-AATLWQCWSA-N 244.287 1.057 30 40 BDEB CC(C)NC(=S)N/N=C/c1ccc(C#N)cc1 3286962 APEGSOUDAOXABL-RIYZIHGNSA-N 246.339 1.765 30 40 BDEB CC#CCn1nc(C)n(C2CCCCC2)c1=O 585651846 UFDHWZFULONGAD-UHFFFAOYSA-N 233.315 1.882 30 40 BDEB O=C(O)CCNC=C1C(=O)c2ccccc2C1=O 20095867 XCJFSLAPONRTTK-UHFFFAOYSA-N 245.234 1.014 30 40 BDEB COC(=O)/C(O)=C/C(=O)c1ccc(OC)cc1 100010452 RPIBQMMONXDJAL-XFFZJAGNSA-N 236.223 1.493 30 40 BDEB C=CCOC[C@H](O)CN1CCC(C)CC1 1640261 RBGLNWZTHGTSGY-GFCCVEGCSA-N 213.321 1.282 30 40 BDEB Cc1cc(O)ccc1C(=O)C[n+]1ccccc1 1685111 GRXWLZYJEMXIQZ-UHFFFAOYSA-O 228.271 1.871 30 40 BDEB C=CCOC(=O)CCC(=O)N(CC)CC 1688026 FKPRCSFOGQCQBT-UHFFFAOYSA-N 213.277 1.364 30 40 BDEB C#CCNC(=O)c1c[nH]nc1-c1ccc(F)cc1 12535356 SPFZINOKNZTNHM-UHFFFAOYSA-N 243.241 1.579 30 40 BDEB CCc1nc(N=C(N)N)nc2ccc(C)cc12 6821864 WGFOZAHGSPDMFU-UHFFFAOYSA-N 229.287 1.406 30 40 BDEB Cn1cccc1/C=N/Nc1ncccc1[N+](=O)[O-] 409118211 PFCSUJICPFVOIU-MDWZMJQESA-N 245.242 1.774 30 40 BDEB COc1ccc(/C=C\C=N\NC(N)=S)cc1 35618606 ORFNREOSBWPYJL-APVINEOESA-N 235.312 1.527 30 40 BDEB O=C(CCc1ccccc1)ON1C(=O)CCC1=O 72399922 MKQSZJPOEKYNKX-UHFFFAOYSA-N 247.250 1.226 30 40 BDEB in-vitro N#Cc1ccc(N[C@H]2C[C@H]3CC[C@@H]2O3)cn1 132092258 FGMSHLFPZRERPR-WOPDTQHZSA-N 215.256 1.685 30 40 BDEB N#Cc1ccc(F)c(Cn2nnc(C3CC3)n2)c1 193602909 NDODOXOFDUXMPP-UHFFFAOYSA-N 243.245 1.610 30 40 BDEB Cc1c(C#N)cc(C=O)n1-c1ccncc1 225301567 QOQVLZVGZCJGCK-UHFFFAOYSA-N 211.224 1.865 30 40 BDEB C=CCNc1nc(C(=O)OC)c(C)s1 95471974 WHZPSHIHTJQJJX-UHFFFAOYSA-N 212.274 1.836 30 40 BDEB CCOc1ccccc1/C(O)=N/S(C)(=O)=O 48478809 OFIOCYMEDJWQMX-UHFFFAOYSA-N 243.284 1.350 30 40 BDEB C[C@@H](NC[C@@H](O)CN(C)C)c1cccc(C#N)c1 97034516 IIRPFEJBJOXGEY-BXUZGUMPSA-N 247.342 1.131 30 40 BDEB N#CCCOc1ccc(O)c([N+](=O)[O-])c1 15108572 JRKINWNJNKJUCY-UHFFFAOYSA-N 208.173 1.593 30 40 BDEB CCOCCOc1nc(C)cc(C)c1C#N 15858188 ZVECLGBUHNSJJN-UHFFFAOYSA-N 220.272 1.985 30 40 BDEB CC[C@](C)(C#N)NC(=O)c1cccc(C#N)c1 40357809 PVVQMRFPSGFVRJ-CYBMUJFWSA-N 227.267 1.980 30 40 BDEB CC[C@H](C)/N=C(/N)NC[C@@H](C)N(CC)CC 58185109 BFEQEGODLFGMMD-WDEREUQCSA-N 228.384 1.420 30 40 BDEB C/N=C(/N)N1CCN(c2cccc(C)c2C)CC1 52018515 DHHYGCQPJPHUFI-UHFFFAOYSA-N 246.358 1.370 30 40 BDEB CN(CCC(=O)O)C(=O)C1(C#N)CCCC1 97035951 BIPVFWQABMYUBO-UHFFFAOYSA-N 224.260 1.003 30 40 BDEB Cc1cccc(NC(=O)NC[C@@H]2CO2)c1 95096990 UDZFQMQYYSKSNK-SNVBAGLBSA-N 206.245 1.515 30 40 BDEB C[C@@H](C#N)CNC(=O)c1c(O)cc(F)cc1F 81791242 AJPVGSBAVBWCTO-LURJTMIESA-N 240.209 1.560 30 40 BDEB Cc1ccc(/C=N/c2cn[nH]n2)c(O)c1 101500269 YWKXPCGAJZLJRP-VZUCSPMQSA-N 202.217 1.569 30 40 BDEB CCOC(=O)C1=C(C)N/C(=C/c2ccco2)C1=O 2174136 UQLZOCJRORWMCG-JXMROGBWSA-N 247.250 1.630 30 40 BDEB CC(C)=NN1C(=S)NC(C)(C)C[C@]1(C)O 5377818 IJDPFENZNBHRNI-JTQLQIEISA-N 229.349 1.450 30 40 BDEB C/C(=C\C(=O)c1cccnc1)N1CCOCC1 15228267 KJKWTPZVBBVRAD-PKNBQFBNSA-N 232.283 1.500 30 40 BDEB C=CCCC(=O)NC[C@@](C)(O)Cc1ccco1 206611249 XXWJOXCMIDQAKU-ZDUSSCGKSA-N 237.299 1.656 30 40 BDEB CO/N=C/C(C#N)=N\Nc1ccc(OC)cc1 100377589 DDXOVGWJAGTJPT-AZBNNPQXSA-N 232.243 1.619 30 40 BDEB CC(C)Cn1nnnc1S[C@@H](C)C#N 40475665 PZLXYUPSQBGBNM-ZETCQYMHSA-N 211.294 1.333 30 40 BDEB C=CCNC(=S)NNc1ncc(Cl)cn1 3130161 BMZMJBSSENRVQL-UHFFFAOYSA-N 243.723 1.107 30 40 BDEB CCOC(=O)/C(=C\c1ccco1)C(C)=O 5810668 ZUESCZJMGZUYEH-YFHOEESVSA-N 208.213 1.815 30 40 BDEB N#Cc1cccc(SCCN2CCOCC2)n1 90069740 CTVGYTMVGYOYNH-UHFFFAOYSA-N 249.339 1.378 30 40 BDEB C=CCO[C@@H]1CCN(Cc2cccn2C)C1 97108606 PPWDKOAXWOZGTE-CYBMUJFWSA-N 220.316 1.802 30 40 BDEB CO[C@@H]1C(=O)N(c2cccc(Cl)c2)[C@@H]1C=O 218282062 XKZRLVYLBMBGBT-ZJUUUORDSA-N 239.658 1.269 30 40 BDEB C=CC[C@@H](C)[C@@H](C)N1C[C@H](O)C[C@H]1C(=O)OC 97084379 OYUOCBIJPCJSRR-KKOKHZNYSA-N 241.331 1.195 30 40 BDEB CCCCCCCC(=O)Nn1cnnc1 97960067 MTHYUFUHYCWPQW-UHFFFAOYSA-N 210.281 1.709 30 40 BDEB N#CC1(NC(=O)c2ccc[nH]2)CCCCC1 73171379 QVLFWKHMJJDJOJ-UHFFFAOYSA-N 217.272 1.971 30 40 BDEB CCCN(C)S(=O)(=O)/N=C(\O)C1CC=CC1 89955528 ZRSSLBRNGVTBSI-UHFFFAOYSA-N 246.332 1.496 30 40 BDEB CCNC(=NC[C@@H]1CCO[C@H](C)C1)NCC 195548591 FHWVQLNKCVEXKU-GHMZBOCLSA-N 227.352 1.377 30 40 BDEB C[C@@H](CC#N)N1CCC(CCN(C)C)CC1 68613221 JHOJATFEKHYMDE-LBPRGKRZSA-N 223.364 1.952 30 40 BDEB CCOC(=O)[C@@]1(C)O[C@]12C[C@@H](C)N(C)C[C@@H]2C 13786511 NUSPFIPXZQKSOH-YGNMPJRFSA-N 241.331 1.437 30 40 BDEB COC(COc1ccc(C#N)cc1)OC 15041914 QUUFTAUIUMLQHR-UHFFFAOYSA-N 207.229 1.556 30 40 BDEB CC(=O)/C=C\c1cc([N+](=O)[O-])ccc1O 17222941 FNXHBARMWISRHV-IHWYPQMZSA-N 207.185 1.903 30 40 BDEB Cc1ccc(C/N=C(/N)N2CCOCC2)s1 225546392 CYFBFZKBDPVCFA-UHFFFAOYSA-N 239.344 1.203 30 40 BDEB CCOC(=O)[C@H](CS)NC(=O)OC(C)(C)C 3997612 ZJZLASCAYWETRX-ZETCQYMHSA-N 249.332 1.373 30 40 BDEB Cc1nn(CC/C(N)=N\O)c(C)c1Cl 12394804 AVDDNKJONNYUNZ-UHFFFAOYSA-N 216.672 1.290 30 40 BDEB CCSC(=N)NN=C1C=CC(=O)C=C1 104079979 UUTPCYXRZFEALT-UHFFFAOYSA-N 209.274 1.315 30 40 BDEB C[C@@H](NC(=O)c1cccc(C#N)c1)[C@H]1CCCO1 27853743 SELWMBICMPCJBL-ZWNOBZJWSA-N 244.294 1.856 30 40 BDEB N/C(=N/O)c1ccccc1-n1cccc1 13142626 PEILUALEOLLOIM-UHFFFAOYSA-N 201.229 1.572 30 40 BDEB CC[C@@H]1CCCCN1C(=O)C[n+]1ccccc1 4105404 KLDWMXXQJGDCTC-CYBMUJFWSA-N 233.335 1.765 30 40 BDEB N=C(/N=C/c1ccccc1)/N=C1\NC(=O)CS1 4539851 PBCGQONSUYYJDA-AWNIVKPZSA-N 246.295 1.259 30 40 BDEB C(=N/Nc1ccc2nncn2n1)\c1ccco1 15937685 HAIMIPJYVWJKTB-IZZDOVSWSA-N 228.215 1.163 30 40 BDEB C=CCNC(=O)c1cc(-c2ccccc2)[nH]n1 7774551 SCDKEIKBWYPWRO-UHFFFAOYSA-N 227.267 1.993 30 40 BDEB CC(=O)c1ccc(C#N)cc1N[C@@H](C)CO 97379697 XNCVLWRAOODJJF-QMMMGPOBSA-N 218.256 1.554 30 40 BDEB C=CCNC(=O)CN(C#N)c1ccccc1 84649452 XLERPPDYSPHRQO-UHFFFAOYSA-N 215.256 1.276 30 40 BDEB Cc1nc(SCC#N)sc1CC(N)=O 36798365 CRSYBWUQRCKJOG-UHFFFAOYSA-N 227.314 1.095 30 40 BDEB O=C(NO)c1ccc(Br)cc1 5249551 VESPFSJNQMGUCQ-UHFFFAOYSA-N 216.034 1.568 30 40 BDEB biogenic,in-vivo CCC/N=C(\S)NCCN1CCCCC1 8772931 ZRZAWAMAKUPHPI-UHFFFAOYSA-N 229.393 1.758 30 40 BDEB COC(=O)C#Cc1cc(OC)ccc1OC 70835371 XLSBBUGDVHZWKN-UHFFFAOYSA-N 220.224 1.228 30 40 BDEB C=CCN(CC=C)C[C@@]1(O)CCCN(CC)C1 41124095 YXVWCHJONQLNJB-CQSZACIVSA-N 238.375 1.507 30 40 BDEB COc1ccc(C#C[C@@H](C)O)cc1OC 95631941 ZZPITPCYLZDHLV-SECBINFHSA-N 206.241 1.436 30 40 BDEB Cc1cncc(B2OC(C)(C)C(C)(C)O2)n1 169743876 UFWJNSLLPXAKIG-UHFFFAOYSA-N 220.081 1.084 30 40 BDEB CCS(=O)(=O)Nc1ccc(CC#N)cc1 33859362 JMEUTWLEXFFLIQ-UHFFFAOYSA-N 224.285 1.514 30 40 BDEB C[C@H](CCCO)NC(=O)Nc1ccc(C#N)cc1 79072141 GHLBEQITTCRETD-SNVBAGLBSA-N 247.298 1.841 30 40 BDEB N#CCNS(=O)(=O)c1ccc2ccccc2c1 4528608 LYVFXZINMYKUIK-UHFFFAOYSA-N 246.291 1.642 30 40 BDEB C[C@@]1(c2ccc(Cl)cc2)NCC(=O)N1O 4809308 AIEDQTQUZPPQPY-SNVBAGLBSA-N 226.663 1.334 30 40 BDEB C[C@H](CC#N)N(C)C(=O)Nc1nccs1 72314432 GJJWHLYGSWDZKC-SSDOTTSWSA-N 224.289 1.909 30 40 BDEB CCCCCCCCNC(=O)C(=O)NC1CC1 105677349 GKHPEYZCJVHFMF-UHFFFAOYSA-N 240.347 1.742 30 40 BDEB O=C1/C(=C\c2cccnc2)N2CCC1CC2 39281604 QCIUVDYZQNETIG-XYOKQWHBSA-N 214.268 1.717 30 40 BDEB N#Cc1ncn(CC(=O)c2ccc(F)c(F)c2)n1 14143269 GEZRVIFZKBZCQB-UHFFFAOYSA-N 248.192 1.311 30 40 BDEB Cc1cccc(NC(=O)C/C(N)=N/O)c1C 7988994 DWAXJXOWWUCHTA-UHFFFAOYSA-N 221.260 1.378 30 40 BDEB in-vitro C=CCN1C(=O)CC[C@]12CCCN[C@@H]2CC 306145002 ZULYZEPAHPCQFI-YPMHNXCESA-N 222.332 1.696 30 40 BDEB C/N=C(/N)NC[C@@H](C)Oc1cccc(C)c1 195530950 RUYRAPGXJHEYSI-SNVBAGLBSA-N 221.304 1.296 30 40 BDEB N#Cc1nc(Cl)c(Cl)cc1C(=O)O 225732755 NDWNIFSCCYCAKI-UHFFFAOYSA-N 217.011 1.958 30 40 BDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@H]1C#N 252514554 CVQBLZMYQAVSTF-HBNTYKKESA-N 239.271 1.476 30 40 BDEB COC(=O)c1cc(N(C)C)ccc1C#N 115259132 MDEIAFRKJRPGHY-UHFFFAOYSA-N 204.229 1.411 30 40 BDEB CCCNC(=S)N/N=C(/C)c1ccccn1 17122081 WYTOKZJSUZKLNF-ZROIWOOFSA-N 236.344 1.680 30 40 BDEB CCOC(=O)CC(=O)/C=C/c1ccncc1 1670391 NSXAZKWFAHWRNY-ONEGZZNKSA-N 219.240 1.617 30 40 BDEB CC(C)(C)OC(=O)NC[C@@H]1CCCN1CC#N 76008059 IMKPOBSXRMFRRJ-JTQLQIEISA-N 239.319 1.499 30 40 BDEB Cn1cnc(N2CCCC2)c(C#N)c1=S 1645581 AXCBIADDWGMIRB-UHFFFAOYSA-N 220.301 1.621 30 40 BDEB C=CCNC(=S)NN1[C@@H](C)CCC[C@@H]1C 6267982 XHRMBJJORMQSQF-UWVGGRQHSA-N 227.377 1.814 30 40 BDEB C=C(C)CNC(=S)Nc1nc(C)cc(C)n1 6922219 ZWZWDLLBVLECFA-UHFFFAOYSA-N 236.344 1.956 30 40 BDEB CCCn1c(C)c(C(C)=O)cc(C#N)c1=O 1382957 BDCCWZUVCZQKPX-UHFFFAOYSA-N 218.256 1.641 30 40 BDEB N#Cc1ncn(-c2ccc3c(c2)OCCO3)c1N 1394263 CKZTUCMTTPUNAR-UHFFFAOYSA-N 242.238 1.097 30 40 BDEB C[C@H](C#N)Sc1nc(N)cc(N)c1C#N 36397962 DSAICUQSMZFXNU-RXMQYKEDSA-N 219.273 1.122 30 40 BDEB C[C@H](C#N)NC(=O)C1(c2ccccc2)CC1 60393633 BOCCPGYGWRLXQQ-SNVBAGLBSA-N 214.268 1.746 30 40 BDEB N#Cc1cc(F)ccc1N1CCC[C@@H]1CO 82516592 URCFPNXMEDEDPM-LLVKDONJSA-N 220.247 1.658 30 40 BDEB N#CCOc1ccc(/C=C/C(=O)O)cc1 4206632 QQNDRZWCSPILDT-ZZXKWVIFSA-N 203.197 1.687 30 40 BDEB in-vitro C=CCNC(=O)CNC(=O)c1ccc(C)cc1 15508978 RGCKUOXZAGEFBY-UHFFFAOYSA-N 232.283 1.027 30 40 BDEB CCN(CCNc1ncccc1C#N)C1CC1 69463334 MZQRXGLUVROPME-UHFFFAOYSA-N 230.315 1.849 30 40 BDEB C=CCO[C@H]1CCN(Cc2cnn(CC)c2)C1 97108607 OMUCQGMCQZJNRN-ZDUSSCGKSA-N 235.331 1.680 30 40 BDEB COc1cc2c(cc1OC)[C@@H](/C(N)=N\O)CC2 34741315 KJNKQQSZQODVHJ-QMMMGPOBSA-N 236.271 1.480 30 40 BDEB N#C[C@@H]1C[C@H]1S(=O)(=O)c1ccccc1 217975801 IHMKKEMJCBXREU-WCBMZHEXSA-N 207.254 1.372 30 40 BDEB C[C@H](C#N)N1CCN(CC2CCCC2)C(=O)C1 195559698 JYWHYFZAGFGQHA-LLVKDONJSA-N 235.331 1.233 30 40 BDEB C=CCN1CCC[C@]12CCCN(C(=O)CC#N)C2 96071467 RGBJIASSFMSIQD-AWEZNQCLSA-N 247.342 1.543 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@H](OC[C@H]2CO2)C1 95095879 WCGLOBUMPCMWAO-ZJUUUORDSA-N 243.303 1.411 30 40 BDEB CNc1nn(-c2cc(C)ccc2C)nc1C#N 256048658 VEQDXJHLQAUVBS-UHFFFAOYSA-N 227.271 1.798 30 40 BDEB c1ccc(-n2nnnc2SC[C@H]2CO2)cc1 16523822 HHIHLFFXNYWRPF-SECBINFHSA-N 234.284 1.153 30 40 BDEB CN1CC(=O)N(O)[C@@]1(C)c1ccc(Cl)cc1 4809299 OTKWXRSRZNGQDC-NSHDSACASA-N 240.690 1.676 30 40 BDEB Cc1nnc(N2C[C@H](C)O[C@H](C)C2)c(C#N)c1C 24052530 OBYFUAJTJZXLRS-DTORHVGOSA-N 246.314 1.579 30 40 BDEB C=CCNC(=O)Nc1ccc(C(=O)OC)cc1 48008597 XSTTZQUTBHDCEL-UHFFFAOYSA-N 234.255 1.781 30 40 BDEB C[C@H](O)[C@H]1CCCN(C[C@@H](C#N)CCC#N)C1 108460657 VMDBIQVSEBIATQ-XQQFMLRXSA-N 235.331 1.523 30 40 BDEB COc1ccc(/C=N/OCC(=O)O)c(OC)c1 69054855 BDPRJIJZLKXNPF-WUXMJOGZSA-N 239.227 1.139 30 40 BDEB N#Cc1sc2sc(C#N)c(N)c2c1N 2147474 KZBSENMHTIDEHV-UHFFFAOYSA-N 220.282 1.871 30 40 BDEB biogenic C#CCOc1ccc(N2C(=O)CCCC2=O)cc1 218746186 FHRSIYVNSGMZNK-UHFFFAOYSA-N 243.262 1.742 30 40 BDEB CN(C)c1ccc(-n2cnnc2)cc1C#N 226279880 JIJDCVRESILRBG-UHFFFAOYSA-N 213.244 1.205 30 40 BDEB C[C@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2C)C1 225866980 NPDNCGLHXHVILF-AOOOYVTPSA-N 232.331 1.961 30 40 BDEB C#CCNC(=O)N1CCCCC[C@@H]1CC 98012749 JSTWTHFZVHXKBM-NSHDSACASA-N 208.305 1.984 30 40 BDEB C=CCn1c(N)nnc1SC[C@H]1CCOC1 71793104 MPZPXKZLEJGPCC-QMMMGPOBSA-N 240.332 1.175 30 40 BDEB CS(=O)(=O)OC[C@@H]1CCc2ccccc21 95347859 CAGQBHMUTKYQIO-JTQLQIEISA-N 226.297 1.693 30 40 BDEB in-vitro Cc1cc(C)n2nc(N)c(C#N)c2c1C#N 16969742 AXRRARNKSGSPSC-UHFFFAOYSA-N 211.228 1.277 30 40 BDEB CN(CC(=O)O)Cc1cccc(C#N)c1 35304150 RRMXBNOSLYSEKW-UHFFFAOYSA-N 204.229 1.075 30 40 BDEB in-vitro CN(C)C(=O)[C@@H]1O[C@@]1(C)c1ccccc1 1564160 OWJOPPYQVWMODX-JQWIXIFHSA-N 205.257 1.389 30 40 BDEB CCOC(=O)C[C@H](C)[C@]1(C=O)CCCCC1=O 1630030 HOBCAXFJIUOXQJ-GXFFZTMASA-N 240.299 1.904 30 40 BDEB CCOC(=O)[C@H]1O[C@H]1C(Cl)(Cl)Cl 1717207 RBBLXYPYAFKWHX-IUYQGCFVSA-N 233.478 1.687 30 40 BDEB CN(C)C[C@@H]1CCC[C@@H](CN(C)C)C1=NO 4791865 IHSMVZZFRAARSH-QWRGUYRKSA-N 227.352 1.356 30 40 BDEB C/C(=N\O)[C@@H]1C[C@@](C)([N+](=O)[O-])CC[C@@]1(C)O 104252956 WVKPKMDMTICDFI-SEPVLLKDSA-N 230.264 1.423 30 40 BDEB COC(=O)[C@@]12C=CC(=O)[C@@H]1[C@@H]1C=C[C@H]2C1 38283662 WJQAQOLWLXDWBK-WQWPXVFUSA-N 204.225 1.107 30 40 BDEB CCCCCCCNC(=O)C(=O)NCC 111501206 AJFDVJLNFCBTCB-UHFFFAOYSA-N 214.309 1.209 30 40 BDEB O=C1N/C(=N\O)c2c(Cl)cc(Cl)cc21 16157416 JASZYXMTBPVBCY-UHFFFAOYSA-N 231.038 1.873 30 40 BDEB CCC[C@@H]1NC(=O)N(C)C(C)=C1C(C)=O 408729862 DRXKTNIYCFWKCR-VIFPVBQESA-N 210.277 1.673 30 40 BDEB N#CCOc1ccccc1NC(=O)C1CC1 36682132 XHVJXMHJINTHPF-UHFFFAOYSA-N 216.240 1.937 30 40 BDEB CN(CC(=O)NCCC#N)Cc1ccccc1F 44888992 RFEPBYWYYHTGCZ-UHFFFAOYSA-N 249.289 1.287 30 40 BDEB N#Cc1cnn(-c2ccc(C(F)(F)F)cn2)n1 89262160 AGHJNCUQLLVWAP-UHFFFAOYSA-N 239.160 1.553 30 40 BDEB C=CCCC(=O)NC[C@@](C)(O)CSC 77104919 CYAZAUJRVNHSNC-SNVBAGLBSA-N 217.334 1.183 30 40 BDEB CC(C)(C)OC(=O)N1CCC(=O)C[C@H]1C#N 84249997 HROHETMZFUKGJM-QMMMGPOBSA-N 224.260 1.479 30 40 BDEB Cc1ccccc1/C(CS(C)(=O)=O)=N\O 96524446 ISQROZSZBDMGHU-KHPPLWFESA-N 227.285 1.218 30 40 BDEB CO[C@@]1(C)CCCN(c2ccc(C#N)nc2)C1 230264794 WXHPSVKASMQTAQ-ZDUSSCGKSA-N 231.299 1.959 30 40 BDEB CC1=NOC(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1 96193666 SJUWIDWUBVKOQK-YWEYNIOJSA-N 248.194 1.617 30 40 BDEB CCOc1cncc(C(=O)N2CC[C@@H]3O[C@@H]3C2)c1 242728154 YVINNRWSOAZNDM-NWDGAFQWSA-N 248.282 1.094 30 40 BDEB CC(=NNC(=S)N1CCC1)c1ccccn1 263591343 XDHBUMNIQRLHGO-UHFFFAOYSA-N 234.328 1.386 30 40 BDEB COC(=O)c1ccccc1/N=N/C(C#N)C#N 18126510 WUXGVDWNPKOHJX-CCEZHUSRSA-N 228.211 1.973 30 40 BDEB C=CCN(CC=C)C(=O)[C@@H](N)Cc1ccccc1 19505286 NHZIWYASMGXBID-AWEZNQCLSA-N 244.338 1.757 30 40 BDEB N#Cc1ccc(NCCNC(=O)C2CCC2)nc1 32828157 GUURDVFRJBKPKY-UHFFFAOYSA-N 244.298 1.281 30 40 BDEB CN1C[C@H](Nc2ccc(C#N)cc2F)CCC1=O 77900732 AURYDKHQYVATPP-SNVBAGLBSA-N 247.273 1.730 30 40 BDEB Cc1ccc(C(=O)Nc2c(C#N)cnn2C)cc1 24756042 IGSPMUQWPUDZHF-UHFFFAOYSA-N 240.266 1.853 30 40 BDEB C=CCN1CCCC[C@@H]1Cn1cccn1 71875248 BHLHAPHEEHKUBB-GFCCVEGCSA-N 205.305 1.924 30 40 BDEB CC(C)(C)n1nnnc1SCCCC#N 65550509 NAAPNIREBXOPTM-UHFFFAOYSA-N 225.321 1.824 30 40 BDEB CNc1cc(C#N)c(C#N)cc1[N+](=O)[O-] 4622910 XPZZOOGIGBGTSL-UHFFFAOYSA-N 202.173 1.380 30 40 BDEB CC(C)(C)OC1=C(OC(C)(C)C)[C@H](O)C1=O 38524744 BLYKNWIJVHOPRO-SSDOTTSWSA-N 228.288 1.772 30 40 BDEB Cc1ccc([C@H]2[C@@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218247247 BGXARGOQEANOCF-WOPDTQHZSA-N 235.308 1.645 30 40 BDEB N#CC1CCN(C(=O)c2ccco2)CC1 32010239 OERDLVHEXSLBFD-UHFFFAOYSA-N 204.229 1.655 30 40 BDEB CCN(CC)C(=O)c1ccc(C#N)c(C)n1 40505921 OXRQRAHYHPYYLM-UHFFFAOYSA-N 217.272 1.744 30 40 BDEB CSCCCC[C@H](/N=C(/C)O)C(=O)O 328578019 JOQFCNXDJMNKRL-QMMMGPOBSA-N 219.306 1.949 30 40 BDEB COC(=O)[C@]1(C)O[C@]12CCc1ccccc12 85657738 UNIQAXMWYOMREA-STQMWFEESA-N 218.252 1.790 30 40 BDEB N/C(=N\C1CC1)NCCc1cccs1 52041332 SWJOFACUYCRNRC-UHFFFAOYSA-N 209.318 1.357 30 40 BDEB C=CCC[C@@H](CC)N[C@H]1CCCNC1=O 95421378 LSILJJFZXCVLHR-MNOVXSKESA-N 210.321 1.599 30 40 BDEB CC[C@H](CC#N)NC(=O)CCc1ccncc1 95941079 YKGLGHHOKUTECI-GFCCVEGCSA-N 231.299 1.823 30 40 BDEB O=C1/C(=N/O)SC(=S)N1C1CCCCC1 17288901 VHEXEQZQCAVWGS-YFHOEESVSA-N 244.341 1.967 30 40 BDEB CC/N=C(\NCC)NCc1cc(C(C)C)no1 195530302 JQFVOLDLFTZNKN-UHFFFAOYSA-N 238.335 1.873 30 40 BDEB CCCCCCCC(=O)NC[C@@H](C)O 102064859 HYALHALGUKZZPY-SNVBAGLBSA-N 201.310 1.844 30 40 BDEB COC1=CC(=O)c2nc(Cl)ccc2C1=O 1589194 FJEPCSBUTWZVLD-UHFFFAOYSA-N 223.615 1.644 30 40 BDEB N#C[C@@H]1C(=O)CC(=O)C[C@H]1c1ccccc1 100364986 HDOYKMMLTJTTEK-RYUDHWBXSA-N 213.236 1.842 30 40 BDEB C=CCOC(=O)[C@@H](C)NC(=O)C1CCC1 66150447 BCNWXTHDJHEFDB-MRVPVSSYSA-N 211.261 1.020 30 40 BDEB CC1(C)OB(c2cscc2C=O)OC1(C)C 306158285 JGIWNUPJOABTIC-UHFFFAOYSA-N 238.117 1.860 30 40 BDEB Cc1cc(N2CCOCC2)ncc1C#N 72221148 MWSFNYLEMPCARR-UHFFFAOYSA-N 203.245 1.098 30 40 BDEB CCC/N=C(N)/N=C(\N)N(CCC)CCC 223069341 OCDRBXFRLBZNAO-UHFFFAOYSA-N 227.356 1.148 30 40 BDEB C=CCCC(=O)N[C@@H]1CC(=O)N([C@H]2C[C@@H]2C)C1 96432021 LCUCDWCQRLCHQX-AXFHLTTASA-N 236.315 1.078 30 40 BDEB CCOC(=O)C(C#N)=NOC(=O)OC(C)(C)C 255975043 GTIPXWMOYWXFBG-UHFFFAOYSA-N 242.231 1.381 30 40 BDEB Cc1cccc(S(=O)(=O)N[C@@H](C)CC#N)c1 50336869 DJISSZRNQGFVEI-JTQLQIEISA-N 238.312 1.576 30 40 BDEB C#CCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C 2029686 XAPARILERDDUIA-RNCFNFMXSA-N 219.284 1.431 30 40 BDEB O/N=C/Nc1nc2c(s1)CCc1nonc1-2 5027536 WMZKDOLNKVPIFJ-UHFFFAOYSA-N 237.244 1.121 30 40 BDEB O=C1C=C(NNC(=S)c2cccnc2)CCC1 5390843 PTDKKPYQSCNGIR-UHFFFAOYSA-N 247.323 1.488 30 40 BDEB COC(=O)CC/C(=N/O)c1cccs1 5510746 AYMMHIXLVSMNSG-YFHOEESVSA-N 213.258 1.880 30 40 BDEB CC(=O)OC12CC3C[C@@H](C1)C(=NO)[C@@H](C3)C2 100682085 UGNOYDFYSRTGAX-QLWZBITOSA-N 223.272 1.958 30 40 BDEB N#Cc1ccc(CN2CCC[C@H](O)C2)cc1 32668143 UFYYUGVJLHTOFJ-ZDUSSCGKSA-N 216.284 1.515 30 40 BDEB N#Cc1ccc(OC(=O)c2csnn2)cc1 11915041 FGEIUHCIFALYDY-UHFFFAOYSA-N 231.236 1.629 30 40 BDEB C=CC[C@@H](CCCCC)C(=O)NC(N)=O 1641374 LHZDIGKOTCCWJV-VIFPVBQESA-N 212.293 1.954 30 40 BDEB C=CCNC(=O)c1ccc(C(N)=S)cc1 47268271 MVUJGBOQEMWJMX-UHFFFAOYSA-N 220.297 1.237 30 40 BDEB CC(=O)/N=C1\N/C(=C\c2cccnc2)C(=O)S1 4600089 JUSMFYWCDZXYRD-UITAMQMPSA-N 247.279 1.188 30 40 BDEB COC(=O)C#CCNc1ccc([N+](=O)[O-])cc1 4794732 JTMDBQSKOHJPGG-UHFFFAOYSA-N 234.211 1.183 30 40 BDEB CCc1c(C#N)c(N)nc(SCC#N)c1C#N 19867714 LKBDEIJQQVTCBM-UHFFFAOYSA-N 243.295 1.585 30 40 BDEB CC(C)Oc1c(N)cc(C#N)n1C[C@H]1CCCO1 225874863 WXXYSNSPIGQFEP-LLVKDONJSA-N 249.314 1.908 30 40 BDEB CC#CCN1C[C@H](O)Cc2ccccc21 278953539 VYSZEBANOSQLPQ-GFCCVEGCSA-N 201.269 1.433 30 40 BDEB O=C1/C(=C\c2ccccn2)N2CCC1CC2 33296219 ZSFXRRSLLOTWGJ-FMIVXFBMSA-N 214.268 1.717 30 40 BDEB Cc1nnc(C)n1/N=C/c1cccc(F)c1 232093 CYDVBUDCHXMOJZ-NTUHNPAUSA-N 218.235 1.916 30 40 BDEB CC(=O)/C(N)=N/Nc1cccc(Cl)c1 4187080 GIPPEJROWYFJGC-UHFFFAOYSA-N 211.652 1.613 30 40 BDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccccc2)C1=O 3527541 FBQFDGYGQPRGOV-OZYJXZHSSA-N 245.282 1.741 30 40 BDEB N#Cc1cccnc1N1CCCCCO1 390833157 CXGMLNWKBPWGTP-UHFFFAOYSA-N 203.245 1.875 30 40 BDEB CC1(C)[C@@]2(C(=O)O)CC[C@@]1(C)/C(=N/N)C2 100234344 RHFYQGSVOPZKPI-IMXZGNLGSA-N 210.277 1.602 30 40 BDEB CC[C@@H]1S/C(=N/N=C2CCCC2)NC1=O 59488414 LVTNBEQZVPHVGM-QMMMGPOBSA-N 225.317 1.914 30 40 BDEB C#CCNC[C@H](O)COc1ccc(OCC)cc1 25784327 CTZUGUPEEQCZEH-LBPRGKRZSA-N 249.310 1.048 30 40 BDEB CC1(C)Cc2ccccc2C(/C(=N/O)C(N)=O)=N1 96609548 AEYZGCDFSMSMSP-WJDWOHSUSA-N 245.282 1.126 30 40 BDEB CC(C)(C)OS(=O)(=O)c1ccccc1N 20155261 CBYGMCBVCLQALF-UHFFFAOYSA-N 229.301 1.773 30 40 BDEB CCOc1c(N)cc(C#N)n1C[C@@H]1CCCO1 225873607 NRRVKTHQZNKIJO-JTQLQIEISA-N 235.287 1.520 30 40 BDEB CCCCN/C(N)=N/Cc1cc(C)on1 225546794 CYFNXTUMWXBNIG-UHFFFAOYSA-N 210.281 1.187 30 40 BDEB CCS(=O)(=O)[C@H](C)/C(=N/O)C(C)(C)C 96524544 RZGQSTZSLGIMII-JAGWFPCYSA-N 221.322 1.686 30 40 BDEB C#CCNC(=O)N1CCN(c2ccccc2)CC1 9378948 ZMAIBTPVWIMGJR-UHFFFAOYSA-N 243.310 1.151 30 40 BDEB N#Cc1ccncc1O[C@H]1CCSC1 585652480 NUTHUSUOBULNEL-VIFPVBQESA-N 206.270 1.838 30 40 BDEB C[C@H](c1cnn(C)c1)N(C)c1ccc(C#N)cn1 95990636 KUACVGMDZLVXBN-SNVBAGLBSA-N 241.298 1.884 30 40 BDEB C=C(Cl)CSc1nnc(N)s1 6904811 GJGHYVWNYKMBEM-UHFFFAOYSA-N 207.711 1.965 30 40 BDEB C/C(N)=N/S(=O)(=O)c1ccc(Cl)cc1 12417077 KWCIMQJUPIAIEZ-UHFFFAOYSA-N 232.692 1.406 30 40 BDEB C/C(=N\O)c1c[n+]([O-])c2ccccc2n1 16137231 KAACIZFOAWZKSZ-KPKJPENVSA-N 203.201 1.066 30 40 BDEB CN1CCN(C)C1=NCc1ccc(N)cc1 1772715041 OKYBDWAVRMPUDD-UHFFFAOYSA-N 218.304 1.002 30 40 BDEB COc1ccc(OC)c(C#CCCO)c1 37470669 BSSCHKDXUWRKTG-UHFFFAOYSA-N 206.241 1.438 30 40 BDEB CCCNc1nc(C)c(C(=O)OC)cc1C#N 20218923 KTRODFSQMPNEFO-UHFFFAOYSA-N 233.271 1.870 30 40 BDEB Nc1nonc1N/N=C\c1ccccc1 32039556 RMZKSJUOWYXPGU-WDZFZDKYSA-N 203.205 1.098 30 40 BDEB N#CCC[C@H](C#N)Cn1cc([N+](=O)[O-])ccc1=O 9254140 BJRPWOBGUWFQCB-SECBINFHSA-N 246.226 1.200 30 40 BDEB N#CCCn1c(CO)nc2ccccc21 12628256 IBKVDQVVKFATIV-UHFFFAOYSA-N 201.229 1.442 30 40 BDEB C=CCNCc1cc(OC)c(O)c(OC)c1 20084817 PFDGJBJAUXRWAZ-UHFFFAOYSA-N 223.272 1.685 30 40 BDEB CCn1c(C#N)cc(N)c1Br 225889226 VACVHHDLKYKUCO-UHFFFAOYSA-N 214.066 1.724 30 40 BDEB C[C@@H]1CN(c2ncc(/C=N\O)s2)C[C@@H](C)O1 5722231 ROFRUFGXDYFUTF-GYEIDCBCSA-N 241.316 1.565 30 40 BDEB C/C(C[C@]1(O)C(=O)Nc2ccccc21)=N\O 13146926 FMSUHJDSPXJLBK-ZTFCMROMSA-N 220.228 1.067 30 40 BDEB C[C@@H](OCc1ccccc1)/C(O)=N/c1ncn[nH]1 30638399 HJZHAVPYQAAHNW-SECBINFHSA-N 246.270 1.998 30 40 BDEB C#CCNC(=O)NCCOc1ccc(C)cc1C 32870546 JVJAUOZEYKBSFM-UHFFFAOYSA-N 246.310 1.615 30 40 BDEB CON(C)C(=O)/C=C/c1ccccc1C#N 24454581 QLFKWZNEYNXUIJ-BQYQJAHWSA-N 216.240 1.591 30 40 BDEB Cn1cc([C@@H]2CCCN2CCCC#N)cn1 69977911 IGSBQKDKPREYTA-LBPRGKRZSA-N 218.304 1.861 30 40 BDEB CCCNS(=O)(=O)c1cccc(F)c1C#N 69938487 ZOWYOVBAKBUHMG-UHFFFAOYSA-N 242.275 1.386 30 40 BDEB N#Cc1ncccc1CN1CCCCC1 61664243 IGDQELYTLICZSD-UHFFFAOYSA-N 201.273 1.939 30 40 BDEB in-vitro COCCN/C(N)=N/Cc1ccc(C)s1 225528890 NTNZAOZNOIQOBQ-UHFFFAOYSA-N 227.333 1.107 30 40 BDEB C[C@@H]1CN([C@@H](C#N)c2ccccc2)CCO1 41097089 UEJKQBLZUFCIBA-YPMHNXCESA-N 216.284 1.972 30 40 BDEB C[C@@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2C 239328935 JVTPPBDUXQMTCU-ZOWUKKRWSA-N 244.254 1.308 30 40 BDEB C[C@H](CC#N)NC(=O)c1cccnc1Cl 50392110 OBJUHFKERKFATL-SSDOTTSWSA-N 223.663 1.767 30 40 BDEB C#CCNC(=O)CN(C)Cc1ccccc1C 7680969 GWSDMHJXESWQSN-UHFFFAOYSA-N 230.311 1.176 30 40 BDEB CC(C)=CCC/C(C)=C\C=N/N=C(N)N 16931528 NMAYRRIAIHEYOJ-WCZATXKWSA-N 208.309 1.938 30 40 BDEB COc1cc(/C=C\C(N)=O)ccc1OCC#N 200302276 MXBLRLWVVBPESM-HYXAFXHYSA-N 232.239 1.096 30 40 BDEB Oc1ccc(/C=N/NC2=NCCCCC2)cc1O 3174778 LPFNAASVVVTKQI-OQLLNIDSSA-N 247.298 1.994 30 40 BDEB C/C(NCCO)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 20113767 ZSTPVIUEUNSTRT-IAFAVEBVSA-N 209.289 1.087 30 40 BDEB biogenic C[C@@H](C#N)CN(C)C(=O)NC1CCCC1 40549139 GKYKSMKUYLJEPD-VIFPVBQESA-N 209.293 1.730 30 40 BDEB O=C(NC1CCCCC1)ON1C(=O)CCC1=O 340468 PEJKNOOOHMCWTM-UHFFFAOYSA-N 240.259 1.109 30 40 BDEB SC(S)=NCCN=C(S)S 3875945 AWYFNIZYMPNGAI-UHFFFAOYSA-N 212.390 1.418 30 40 BDEB endogenous,in-man CCC[C@@H]1NC(=S)NC(C)=C1C(C)=O 2491310 JWDIVTBTLNMKFA-QMMMGPOBSA-N 212.318 1.496 30 40 BDEB C=C(Br)CNC(=O)NCCCC 57355777 DDQOQAFSPZAQRR-UHFFFAOYSA-N 235.125 1.994 30 40 BDEB N#Cc1ccc(C(=O)Nc2nncs2)cc1 3287569 SDULJEZDYFUIRG-UHFFFAOYSA-N 230.252 1.662 30 40 BDEB C=C(C)[C@@H]1CC[C@@](C)(NCCO)/C(=N/O)C1 4475266 BVVVQIVXMMNBRM-HHJBIIKPSA-N 226.320 1.533 30 40 BDEB CCOc1cccc(C(=O)N(C)CC#N)c1 69583944 HQRFYMJQNJEKDL-UHFFFAOYSA-N 218.256 1.681 30 40 BDEB Cc1cc(NC(=O)[C@H]2CCCO2)n(CCC#N)n1 84104624 UTYKTIKGNWNNKJ-SNVBAGLBSA-N 248.286 1.223 30 40 BDEB COc1ccc(C(=O)/C=C\C(=O)O)cc1 31623640 WORYXBDHTBWLLL-SREVYHEPSA-N 206.197 1.519 30 40 BDEB C[C@@]12CC[C@H]3C[C@@]1(C(=O)NO)OC[C@]32C 217600310 UDJWLHOFZKRTGA-VFRUTBLMSA-N 211.261 1.087 30 40 BDEB N#CC1(NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CCOCC1 95441854 USFNJTUUSJVKBZ-GRYCIOLGSA-N 246.310 1.388 30 40 BDEB C=CC[C@H](CC)NC(=O)NCCn1cccn1 252488359 IQEWGKGNIIMMON-NSHDSACASA-N 236.319 1.537 30 40 BDEB C=CCOc1cccc(CNn2cnnc2)c1 16138463 BNDJVPAZNUDJFK-UHFFFAOYSA-N 230.271 1.587 30 40 BDEB CCOC(=O)[C@H](O)c1ccc(C#N)cc1 16682195 PQYLNKQCZFKVDE-SNVBAGLBSA-N 205.213 1.155 30 40 BDEB CCO/C=N\Nc1ccc2nnc(Cl)n2n1 5441027 PCSWRJPXLQBQRO-YHYXMXQVSA-N 240.654 1.169 30 40 BDEB CCN(CC)C(=O)O[n+]1ccccc1C(C)C 368074 YICATVBHVKWXKK-UHFFFAOYSA-N 237.323 1.988 30 40 BDEB NC(=O)[C@@H]1OC1(c1ccccc1)c1ccccc1 1733984 PEWNYSHBYPBZQC-ZDUSSCGKSA-N 239.274 1.814 30 40 BDEB N#C/N=C(\N)Nc1cccc2ncccc12 100454325 SKVFKJPOYOQXMA-UHFFFAOYSA-N 211.228 1.442 30 40 BDEB COc1ccccc1/N=N/[C@H](C#N)C(N)=O 104337416 XUXLOCMVAROUNN-RFHJULCJSA-N 218.216 1.156 30 40 BDEB CN(CC#N)S(=O)(=O)Cc1cccc(F)c1 34610920 JRNKEYRCFMFZEA-UHFFFAOYSA-N 242.275 1.111 30 40 BDEB COc1ccc([C@@H]2OC[C@@H]3C[C@@H]4O[C@@H]4[C@@H]3O2)cc1 77293152 IBFVDAHLIIWJTI-FRVYIDGWSA-N 248.278 1.897 30 40 BDEB in-vitro C#CC[C@H](C)OC(=O)c1ccc2nncn2c1 83785124 HWZYDVNKHNPWSS-VIFPVBQESA-N 229.239 1.298 30 40 BDEB C[C@@H]1C[C@H](CC/N=C(\N)N(C)C)CCO1 195559397 RCZJQITUFPLRSK-NXEZZACHSA-N 213.325 1.068 30 40 BDEB COc1c(N)cc(C#N)n1Cc1ccccc1 225873081 WPSFVMPGLDLUFA-UHFFFAOYSA-N 227.267 1.999 30 40 BDEB N#C[C@H]1CC[C@H]1NC(=O)c1ccccc1 96347482 DKTSZQJYLGCNMM-GHMZBOCLSA-N 200.241 1.719 30 40 BDEB C#C[C@](O)(c1ccccc1)c1cccnc1 355755 ABFATXCDTYKYHI-AWEZNQCLSA-N 209.248 1.951 30 40 BDEB COc1cccc(OC)c1OC[C@H]1CO1 1571047 GTPYUQMUVPCWKN-MRVPVSSYSA-N 210.229 1.481 30 40 BDEB N#CCC(=O)Nc1ccc(N2CCOCC2)cc1 3321818 ZHVLIQVUAGHPCA-UHFFFAOYSA-N 245.282 1.375 30 40 BDEB N#CCOC(=O)c1cnn(-c2ccccc2)c1 12860083 JRRXXCVMHHNSRS-UHFFFAOYSA-N 227.223 1.553 30 40 BDEB COc1cc(/C=N/NC(=N)SC)ccc1O 4040013 CKXMSVDGRGEBOI-WUXMJOGZSA-N 239.300 1.622 30 40 BDEB CCNC(=S)N/N=C(\C)c1ccco1 13683656 YMFKMLILBXQDRK-YRNVUSSQSA-N 211.290 1.488 30 40 BDEB CCCS(=O)(=O)OC[C@@H]1CCCCC[C@H]1N 95469484 UPXNEKBNTYSUBS-WDEREUQCSA-N 249.376 1.650 30 40 BDEB C=CCO[C@H](C)C(=O)N1[C@@H](C)COC[C@H]1C 89941331 CVFANANOAWDFNX-OUAUKWLOSA-N 227.304 1.213 30 40 BDEB CCC[C@@H]1NC(=S)N(C)C(C)=C1C(C)=O 408729919 FCRKNDSOEDJQHN-VIFPVBQESA-N 226.345 1.838 30 40 BDEB C[C@@H](C[C@H]1CO1)NC(=O)OC(C)(C)C 1535643805 OCWWJVGITPNGQB-YUMQZZPRSA-N 201.266 1.689 30 40 BDEB CCOC(=O)c1cnc2ccc(C#N)cc2c1O 38844855 DRNLVFZCTWSAOW-UHFFFAOYSA-N 242.234 1.989 30 40 BDEB Cc1ccsc1/C=N\Nc1nnc(C)n1N 33612386 DXQZANDVRCXTPZ-WZUFQYTHSA-N 236.304 1.116 30 40 BDEB CCN/C(=N\C)NCCCN(C(C)C)C(C)C 95406722 AWRDDSLJCGFIGC-UHFFFAOYSA-N 242.411 1.680 30 40 BDEB C=C(C)CSCC(=O)NC[C@H]1CCCO1 96448039 OCHTURWWBNDWML-SNVBAGLBSA-N 229.345 1.591 30 40 BDEB Cn1ccc(COc2ccc(C#N)cc2)n1 95450378 GTFAJKXCTGYNFY-UHFFFAOYSA-N 213.240 1.871 30 40 BDEB CCOc1ccccc1-n1nc(C#N)c(NC)n1 256049274 ZEGBPGWRVVBLMV-UHFFFAOYSA-N 243.270 1.579 30 40 BDEB Cc1nn(C)c2sc(C(=O)OCC#N)cc12 11966965 YWABNLDNAGKLNG-UHFFFAOYSA-N 235.268 1.624 30 40 BDEB N#Cc1ccncc1OC1CCNCC1 135906583 LPPALAPVFBRPSR-UHFFFAOYSA-N 203.245 1.084 30 40 BDEB CCO/N=C(\C)c1ccc(-n2cnnn2)cc1 98055174 AZFDVSOBDASFTP-UKTHLTGXSA-N 231.259 1.423 30 40 BDEB CN(C)c1ccc(/C=N/S(C)(=O)=O)cc1 3040162 RDTHQQCPDKFJLQ-DHZHZOJOSA-N 226.301 1.131 30 40 BDEB O=[N+]([O-])c1ccccc1/C=C/C=N/n1cnnc1 2702551 NYSKTVRREGDPSR-VWQNNZLTSA-N 243.226 1.734 30 40 BDEB N#Cc1ccc(CN[C@H]2CC[C@H](N)CC2)cc1 100173884 VTFCSWLEKMNQEL-OKILXGFUSA-N 229.327 1.918 30 40 BDEB Cc1nnc(C)n1/N=C/c1cccn1C 551000 QQHSJAXVSGPZGA-YRNVUSSQSA-N 203.249 1.116 30 40 BDEB C#C[C@H](C)ON1C(=O)c2ccccc2C1=O 5641084 CQFZBQKDRBGMDJ-QMMMGPOBSA-N 215.208 1.236 30 40 BDEB Cc1cc(C)c(C(=O)/C=C(/O)C(F)F)c(=O)[nH]1 100190058 FZXYCVVCPDCYMG-XBXARRHUSA-N 243.209 1.881 30 40 BDEB N#Cc1cccnc1Oc1ccc(C(N)=O)cc1 20296945 YJQPVQUSGLJPPT-UHFFFAOYSA-N 239.234 1.844 30 40 BDEB N/N=C(\C1CC1)C1C(=O)c2ccccc2C1=O 100947267 WNGAKFIFEQVFON-RVDMUPIBSA-N 228.251 1.407 30 40 BDEB O=C1C=C(c2ccc(Cl)cc2)OC1=O 3188470 ONCUUQGAGUYRNZ-UHFFFAOYSA-N 208.600 1.807 30 40 BDEB C=CCNC(=O)CCc1ccc(OC)c(OC)c1 30753451 XYEFGNSFKZPKNR-UHFFFAOYSA-N 249.310 1.939 30 40 BDEB c1ccc(B2O[C@@H]3CCCC[C@H]3O2)cc1 195793300 NCNFRQNIFWKJTB-VXGBXAGGSA-N 202.062 1.740 30 40 BDEB CC/N=C(/NC1CC1)N1CCC(OCC)CC1 83866964 PTHFRCKXRQDJTB-UHFFFAOYSA-N 239.363 1.615 30 40 BDEB C#CCOc1cc([N+](=O)[O-])sc1C(=O)O 96511083 MWECGLHIGLCTJI-UHFFFAOYSA-N 227.197 1.367 30 40 BDEB C#C[C@H]1CN(C(=O)OC(C)(C)C)CCO1 98091063 JBOKXNRQCWCOJH-VIFPVBQESA-N 211.261 1.256 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@]2(CO2)[C@@H](F)C1 953091143 SALYLZTXVZGSGT-KWQFWETISA-N 231.267 1.734 30 40 BDEB C#CCN(C)Cc1ccc2c(c1C=O)OCO2 39041879 QMONOVFFRZIKJK-UHFFFAOYSA-N 231.251 1.293 30 40 BDEB CC(C)(NCC#N)c1ccc([N+](=O)[O-])cc1 96492252 UKDLVPUIIHFEGL-UHFFFAOYSA-N 219.244 1.943 30 40 BDEB C[C@H](COC[C@@H]1CO1)NC(=O)OC(C)(C)C 1772715134 GXJWOVWRSONIKJ-RKDXNWHRSA-N 231.292 1.315 30 40 BDEB CC(C)(C)O[C@H](O[C@@]1(C)COC1=O)[C@]1(C)CO1 5665328 FMZSUZDFSWOGEV-USWWRNFRSA-N 244.287 1.249 30 40 BDEB O/N=C\c1cc2c(cc1Br)OCO2 5824260 LDVWAWRHAYQDDA-KMKOMSMNSA-N 244.044 1.986 30 40 BDEB CC1=N/C(=C/c2cccc(C#N)c2)C(=O)O1 1624773 PXGKFQNSRJOPPS-IZZDOVSWSA-N 212.208 1.874 30 40 BDEB C=CCNC(=O)c1ccc([N+](=O)[O-])s1 4071730 BKMPFHBHNPYEGV-UHFFFAOYSA-N 212.230 1.572 30 40 BDEB C[C@H](C#N)CNC(=O)Nc1ccccc1 54157552 BGXUMYXISDEPSK-SECBINFHSA-N 203.245 1.968 30 40 BDEB N#CC[C@H]1c2ccccc2CCN1C(N)=O 3134659 GQCCNOOYNKQGSV-NSHDSACASA-N 215.256 1.578 30 40 BDEB CC(C)(CO)/N=C\c1ccc(O)cc1O 104086992 AQTLKYPXCJHWKJ-SDQBBNPISA-N 209.245 1.288 30 40 BDEB COc1ccc(N/N=C2\CCCNC2=O)cc1 100364305 OSNFOQUPPCGELM-RVDMUPIBSA-N 233.271 1.373 30 40 BDEB COC(=O)c1cc(C2CC2)nc2c(C#N)cnn12 13645176 MUJFRNMMRRJXIV-UHFFFAOYSA-N 242.238 1.265 30 40 BDEB N#Cc1ccccc1CN1CCC(O)CC1 16338488 COPODFLYJNEAKS-UHFFFAOYSA-N 216.284 1.515 30 40 BDEB in-vitro N#C[C@H](c1ccccc1F)N1CCOCC1 19934197 KHOOZWWRHRTHFL-GFCCVEGCSA-N 220.247 1.723 30 40 BDEB N#Cc1c(F)cc(N2CCOCC2)cc1F 34618110 DGSWSOFEDBDJQS-UHFFFAOYSA-N 224.210 1.673 30 40 BDEB CC1(C)OB(C[C@@H]2CCNC2)OC1(C)C 1554713955 PWQRLJLPEWSJSZ-VIFPVBQESA-N 211.114 1.688 30 40 BDEB CCOC(=O)[C@H](C#N)[C@H]1CCCCC1=O 38283808 WGMZNOGLEGTNEA-RKDXNWHRSA-N 209.245 1.449 30 40 BDEB CCOc1ccc(C#CC(=O)OC)cc1 39099286 QLRFTYVLYFNRMK-UHFFFAOYSA-N 204.225 1.610 30 40 BDEB COc1ccc2c(c1)c(=O)ccn2CCC#N 40227520 JJHMIVORYZTTMG-UHFFFAOYSA-N 228.251 1.924 30 40 BDEB C[C@@H](/C(=N/O)c1ccccc1)N1CC[C@@H](O)O1 195542016 IYWNAOSGSFKBIF-CHDCXINASA-N 236.271 1.209 30 40 BDEB N#Cc1ccccc1OC[C@@H]1CCNC1 51889128 CVRNREJRSOFZNR-SNVBAGLBSA-N 202.257 1.547 30 40 BDEB C#CCN[C@@H](CO)c1cc(F)c(F)c(F)c1 97238426 JPDRSYRTCNYJNI-JTQLQIEISA-N 229.201 1.360 30 40 BDEB C[C@H](NC[C@@H](O)CN(C)C)c1cccc(C#N)c1 97034515 IIRPFEJBJOXGEY-SMDDNHRTSA-N 247.342 1.131 30 40 BDEB Cc1c(CN[C@@H](C)[C@H]2CCCO2)cc(C#N)n1C 78912195 AXKURZMFAQQWGB-IINYFYTJSA-N 247.342 1.862 30 40 BDEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccco1 7988236 VKOGVPYVPICQIT-NSHDSACASA-N 244.254 1.749 30 40 BDEB COC(=O)[C@]12CCC[C@H]1CN([C@H](C)C#N)C2 97086232 CZRQXPFTFPLDRQ-SCVCMEIPSA-N 222.288 1.174 30 40 BDEB C#CCNC(=O)c1ccc(Cl)cc1F 26261816 GYNPNEMIXDFEQE-UHFFFAOYSA-N 211.623 1.842 30 40 BDEB C[C@@H]1CN(C(=O)c2ccccc2)CC/C1=N\O 104232379 HIQJUANRRVGHFC-NOHQBZTLSA-N 232.283 1.999 30 40 BDEB N#Cc1ccc(N[C@@H]2CCC[C@H]2C(N)=O)nc1 84425405 UIESJHZPKIHYMX-NXEZZACHSA-N 230.271 1.019 30 40 BDEB CN(Cc1cccc(C#N)c1)C(=O)C1CC1 45244159 TVIHNWZHBPCSPB-UHFFFAOYSA-N 214.268 1.927 30 40 BDEB N#C[C@@H](NC(=O)c1ccccc1)C1CC1 68575813 HRRFWVYCMGWODL-LLVKDONJSA-N 200.241 1.719 30 40 BDEB in-vitro C=CC/N=C(/NCC1CC1)N[C@@H](C)CC 71804078 ALXKSTMCYSHWKE-JTQLQIEISA-N 209.337 1.916 30 40 BDEB COc1ccc(C[C@H](C#N)CN)cc1OC 26892823 IIIMPZWTLFVSNM-JTQLQIEISA-N 220.272 1.345 30 40 BDEB C=C(COc1ccc([N+](=O)[O-])c(C)c1)C(=O)O 70380573 SRQCPMNWWWFOPG-UHFFFAOYSA-N 237.211 1.923 30 40 BDEB CC1=C[C@@H]2C=C[C@@H]3C[C@@H](OS(C)(=O)=O)[C@H]1[C@@H]32 45070794 GIANXRWUNDVYDF-MTVMDMGHSA-N 240.324 1.729 30 40 BDEB N#Cc1ccnc(OCCC2CCNCC2)c1 95072075 HURIPJAISUUEMU-UHFFFAOYSA-N 231.299 1.722 30 40 BDEB CC[C@@H](/C(=N/O)C1CC1)S(C)(=O)=O 96524587 QFCGVCIXYPMWSB-MXMZYCHESA-N 205.279 1.050 30 40 BDEB Cc1nc2ccccc2nc1/C(N)=N\O 16265075 RSECPAGMPOUIQV-UHFFFAOYSA-N 202.217 1.033 30 40 BDEB CCCCCCCNC(=O)C(=O)NC(C)C 100569136 ICCKFCABROXCHP-UHFFFAOYSA-N 228.336 1.598 30 40 BDEB CN(C(=O)c1ccccc1)c1nccnc1C#N 387564 CQNZUAHJAYWCNZ-UHFFFAOYSA-N 238.250 1.625 30 40 BDEB C#CCNC(=O)Cc1c(F)cccc1Cl 22761531 HLORDBDHYCULLA-UHFFFAOYSA-N 225.650 1.771 30 40 BDEB N#CCSCC(=O)NCc1ccc(F)cc1 46024373 IDZDSAWCPMYNCZ-UHFFFAOYSA-N 238.287 1.699 30 40 BDEB C#CCn1c(=N)sc2cc([N+](=O)[O-])ccc21 11919958 AIMVAQVDQRTDLW-UHFFFAOYSA-N 233.252 1.724 30 40 BDEB N#CCn1c(=O)oc2cc(Cl)ccc21 7866275 JABONAUNGHOZDO-UHFFFAOYSA-N 208.604 1.771 30 40 BDEB C=CCS(=O)(=O)NCc1nc(C)cs1 69491843 SDUKSXJQPQKUDG-UHFFFAOYSA-N 232.330 1.057 30 40 BDEB Cc1nn2c(O)c3c(nc2c1C#N)CCC3 18028618 AAAVYDCQJLQGPF-UHFFFAOYSA-N 214.228 1.104 30 40 BDEB CS(=O)(=O)OCc1cc(Cl)ccc1O 228959220 CCTPOXDCGDYSCX-UHFFFAOYSA-N 236.676 1.522 30 40 BDEB COc1cccc([C@H]2CNC[C@H]2C#N)c1 259828736 JSEJIBRRSDDEGN-ZYHUDNBSSA-N 202.257 1.522 30 40 BDEB C#CCCOC(=O)c1ccc(OC)cc1 1696679 WQBUYZNAXZQMGY-UHFFFAOYSA-N 204.225 1.875 30 40 BDEB C=CCNC(=S)NCc1nc(C)cs1 55024132 XRCXTUOJGAYBPZ-UHFFFAOYSA-N 227.358 1.602 30 40 BDEB C[C@]1(/[N+]([O-])=C/c2ccc[nH]2)CCCCC1=O 2227835 LHUVDCUKPQYTPS-CJAAZZPWSA-N 220.272 1.846 30 40 BDEB C[C@@](N)(C#N)COc1ccc(F)c(F)c1 45213626 OARQYBMWGIPPEQ-SNVBAGLBSA-N 212.199 1.585 30 40 BDEB in-vitro Cc1ncc(CO)c(/C=N/Cc2ccco2)c1O 5110466 CIEMTFPIEAEOPH-VGOFMYFVSA-N 246.266 1.800 30 40 BDEB C=C(Cl)CN1CCCC[C@H]1C1OCCO1 69619329 LROUTPAKORNWGO-JTQLQIEISA-N 231.723 1.966 30 40 BDEB CCC(CC)S(=O)(=O)/N=C(\O)C1CC1 84727691 AYPWQMKATKSSHM-UHFFFAOYSA-N 219.306 1.871 30 40 BDEB Cc1cc(/C=N/CCCN2CCOCC2)ccn1 38954514 CGKPAXBRIWFOOH-NTCAYCPXSA-N 247.342 1.531 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](C#N)C1 84238946 JVFCXPLRCMOAAG-IUCAKERBSA-N 226.276 1.128 30 40 BDEB CCN(CC)c1ccc(-n2cnnc2)cc1C#N 226279870 PCQTZKNSXFAIRQ-UHFFFAOYSA-N 241.298 1.985 30 40 BDEB CCS(=O)(=O)[C@]1(C#N)C[C@@H](COC)C[C@H]1C 242687775 UVEYMALRMPYQBB-VWYCJHECSA-N 245.344 1.376 30 40 BDEB N#Cc1nc2ccc(O)c(C=O)c2s1 1857794486 MEJLENFKIOXXMC-UHFFFAOYSA-N 204.210 1.686 30 40 BDEB CC(C)N(CC=O)C(=O)OC(C)(C)C 57340724 BPFOSYLYTJNHGY-UHFFFAOYSA-N 201.266 1.831 30 40 BDEB C=CCN(CC=C)C(=O)Cn1ccccc1=O 45000811 ZBQFMTQYENBQPV-UHFFFAOYSA-N 232.283 1.049 30 40 BDEB Cc1nnc(N[C@@H]2C[C@@H]3CC[C@@H]2O3)c(C#N)c1C 102682301 YIXXWHLGXLUMJZ-WCQGTBRESA-N 244.298 1.697 30 40 BDEB C/N=C(\NC)NC[C@@H]1CCc2ccccc21 111994550 PDGNWZGJVJTWNU-NSHDSACASA-N 217.316 1.511 30 40 BDEB N#Cc1c(CCCN)nn(-c2ccccc2)c1N 12896127 FTLDBWAOXGZCRB-UHFFFAOYSA-N 241.298 1.217 30 40 BDEB in-vitro N=C(N)N/N=C/c1c(F)cccc1Cl 6672956 VOHVPEXIOIAMMF-YIXHJXPBSA-N 214.631 1.296 30 40 BDEB Cc1n[nH]c(N/N=C/[C@@H]2CC=CCC2)nc1=O 15923639 ZVMYQFHBMMKIBH-SZJBZFAYSA-N 233.275 1.227 30 40 BDEB CSc1nc(-c2ccncc2)c(C#N)c(=O)[nH]1 26441809 OSBCRUPGTXLFDR-UHFFFAOYSA-N 244.279 1.425 30 40 BDEB C#CCCCCOC(=O)c1cnn(C)c1 190158177 LBJXXYLZMXEIMO-UHFFFAOYSA-N 206.245 1.380 30 40 BDEB CC(C)n1cccc1/C=N/OCC(=O)O 226032917 VMKRIHMMNWHCGA-IZZDOVSWSA-N 210.233 1.504 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@H](OC[C@@H]2CO2)C1 95095877 WCGLOBUMPCMWAO-NXEZZACHSA-N 243.303 1.411 30 40 BDEB CNc1nn(-c2ccc(Cl)cc2)nc1C#N 256047058 KADXGKPKNBWFMT-UHFFFAOYSA-N 233.662 1.834 30 40 BDEB C(=Nn1cncn1)c1c[nH]c2ccccc12 254405702 ZLUXXYHIJPELTH-UHFFFAOYSA-N 211.228 1.642 30 40 BDEB [N-]=[N+]=NCCOCCOCCOCCS 575448076 GAXDQYGDMXOVCJ-UHFFFAOYSA-N 235.309 1.276 30 40 BDEB COC(=O)C[C@@]1(O)C=C(C)C(=O)c2ccccc21 5641439 MLWIYELTJOHTPR-AWEZNQCLSA-N 246.262 1.580 30 40 BDEB CC1=C2C(=CC(C)(C)[C@H]2O)C(=O)[C@](C)(O)C12CC2 5766671 QVMDIQLUNODCTG-JSGCOSHPSA-N 248.322 1.744 30 40 BDEB biogenic Cc1ccc(OC/C=N\NC(=N)N)cc1C 5760598 CAFPVWIPCIIPAV-RZNTYIFUSA-N 220.276 1.151 30 40 BDEB N#Cc1c(N)oc2c(c1=S)C(=O)CCC2 16138207 YWTCXWXDSJKMOQ-UHFFFAOYSA-N 220.253 1.982 30 40 BDEB CC(=O)Oc1ccc(/C=N\N(C)C)cc1 5373145 OPDZKWLXOQYHHX-WQLSENKSSA-N 206.245 1.507 30 40 BDEB N#Cc1cc(N2CCN(C3CCC3)CC2)ccn1 287549809 WGMMTFVIJBZBGI-UHFFFAOYSA-N 242.326 1.628 30 40 BDEB Cc1nc(C(=O)NC2CC2)ccc1C#N 32815820 VZXVFRDIAFIJIE-UHFFFAOYSA-N 201.229 1.154 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H](C#N)C[C@H]1CO 116180571 HRHTUPLABYFOKC-IUCAKERBSA-N 226.276 1.128 30 40 BDEB C/N=C(/NC)NCCc1ccccc1Cl 58289337 APEKWNABYPFCRI-UHFFFAOYSA-N 225.723 1.677 30 40 BDEB C=CCOc1cc(C(=O)OCC)nn1C 45929897 WJZYTJGMVFGEPA-UHFFFAOYSA-N 210.233 1.162 30 40 BDEB in-vitro N#Cc1c(O)nc(S)nc1-c1cccc(O)c1 16972977 KOUXCBLZYXZFEE-UHFFFAOYSA-N 245.263 1.715 30 40 BDEB CN1CCC(Oc2cc(C#N)ccn2)CC1 41018729 DSBOVWOFKSMUOP-UHFFFAOYSA-N 217.272 1.426 30 40 BDEB C=CCCOCC/N=C(/N)N1CCCCCC1 195546177 DMBMUERTNLJQOH-UHFFFAOYSA-N 239.363 1.770 30 40 BDEB Cc1ccc(OCC(=O)NC[C@@H]2CO2)cc1C 95096778 HSDQVVDDHTUYJR-GFCCVEGCSA-N 235.283 1.197 30 40 BDEB CN(C)/C(N)=N/CCCOCc1ccco1 252509496 YOSMLBOBYACISX-UHFFFAOYSA-N 225.292 1.063 30 40 BDEB N#Cc1cccc(C(=O)C[n+]2ccccc2)c1 2565023 QMUUOQYZEVASLL-UHFFFAOYSA-N 223.255 1.729 30 40 BDEB Cc1ccc(/C=N/NC(N)=S)cc1C 1700258 MVLZAJPGODWMCF-WUXMJOGZSA-N 207.302 1.471 30 40 BDEB CC(C)(C)c1csc(/C(=N\O)C(N)=O)n1 5592208 VFSXWADOIYVJJI-SDQBBNPISA-N 227.289 1.104 30 40 BDEB CCOC(=O)CN[C@H](C#N)c1ccc(OC)cc1 20173578 SHXUVODMTDTHJU-GFCCVEGCSA-N 248.282 1.413 30 40 BDEB Cc1nnc(Sc2nccn2C)c(C#N)c1C 40217311 HZALUNDDUIRZPH-UHFFFAOYSA-N 245.311 1.850 30 40 BDEB CCCC(=O)OCC(=O)Nc1ccc(C#N)cc1 3348705 RORVXKPQEHYDNQ-UHFFFAOYSA-N 246.266 1.840 30 40 BDEB C=CCNC(=O)CSCc1csc(C)n1 9039994 GNKJTYZTFYLIFS-UHFFFAOYSA-N 242.369 1.987 30 40 BDEB C#CCN(CC1CC1)C(=O)CC1(O)CCCCC1 95435588 REBZEIUOLGJKKH-UHFFFAOYSA-N 249.354 1.944 30 40 BDEB N#CCCCCS(=O)(=O)c1ccccc1O 75093359 PYNZNMKKLFLVMV-UHFFFAOYSA-N 239.296 1.860 30 40 BDEB Cn1cc(CN)c(-c2ccc(C#N)cc2)n1 86443040 HITMFBDVGXZIJB-UHFFFAOYSA-N 212.256 1.417 30 40 BDEB in-vitro C=CCNC(=O)[C@H]1CCC(=O)N1Cc1ccco1 72238394 QWZGYLCZGPIZBU-LLVKDONJSA-N 248.282 1.073 30 40 BDEB CC(C)(C)OC(=O)N1[C@H](CC=O)COC1(C)C 34458337 GAWRNYMYEGSVFV-SECBINFHSA-N 243.303 1.947 30 40 BDEB N#C[C@@H](NC(=O)C1CC1)c1ccc2c(c1)OCO2 49831693 NNMDSYSHVUDVCL-SNVBAGLBSA-N 244.250 1.506 30 40 BDEB COc1ccc(Cl)cc1C#CC(=O)O 41225129 IWVHKOZEFKPBBK-UHFFFAOYSA-N 210.616 1.785 30 40 BDEB C#CCN1CCC(C(=O)Nc2ccccc2)CC1 48571800 HVUOTQIRNKCSHW-UHFFFAOYSA-N 242.322 1.970 30 40 BDEB CC(C)[C@H](/N=C\c1ccccc1O)C(=O)O 13099241 RUNAUAUFPNXLFO-HKMIMPICSA-N 221.256 1.920 30 40 BDEB in-vitro CC/C(=N/NC(=N)N)c1ccc(F)cc1 17327645 WYJVUIHLLAFKMP-ZROIWOOFSA-N 208.240 1.423 30 40 BDEB O=S1(=O)C=C[C@@H](/N=C\c2ccoc2)C1 18101664 KUDQFUJZKPMHJV-JRZFIGEHSA-N 211.242 1.009 30 40 BDEB C=C(C)CNC(=O)Nc1cn(CC)ccc1=O 157745772 ONPOXQXOYRCHEB-UHFFFAOYSA-N 235.287 1.566 30 40 BDEB C[C@@H](C1CCCCC1)[C@@H](C#N)C(=O)NC(N)=O 1680559 BTOCSVZQLWKORC-WCBMZHEXSA-N 237.303 1.537 30 40 BDEB Cc1cc(/C=N/n2cnnc2)cc(C)c1O 7891845 WLYMXQCWJOEMAK-LHHJGKSTSA-N 216.244 1.483 30 40 BDEB C[C@@H]1CN(C(=O)c2cccc(C#N)c2)C[C@@H](C)O1 19440344 PQZCPHNUCCNZMU-GHMZBOCLSA-N 244.294 1.808 30 40 BDEB C#CCOC(=O)C[N+](C)(C)[C@H](C=C)CC=C 4543465 AACJZWWGBLLLJC-GFCCVEGCSA-N 222.308 1.370 30 40 BDEB C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](N2CCOCC2)C1 71973824 YTJVBLPAMBTDCH-RDBSUJKOSA-N 239.359 1.814 30 40 BDEB C/N=C(/NC)NCCCN1CCCC[C@H]1C 75581896 DOVDUFBQADKAHM-LLVKDONJSA-N 226.368 1.046 30 40 BDEB CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1ccco1 408730516 HDXWAEXFGIAPNY-JTQLQIEISA-N 235.243 1.083 30 40 BDEB O/N=C/c1ccc(-c2nn3cnnc3s2)cc1 41127185 MZRGZXBIRKBHHU-LFYBBSHMSA-N 245.267 1.661 30 40 BDEB C=CCN(CCCO)C(=O)OC(C)(C)C 221958322 MXTVBAOOMOMSTO-UHFFFAOYSA-N 215.293 1.792 30 40 BDEB N/C(=N\O)c1cc2cccc3c2n(c1=O)CCC3 40165810 DWGAMWJYXMZALN-UHFFFAOYSA-N 243.266 1.042 30 40 BDEB CCN(CCC#N)C(=O)Cn1cc(Cl)cn1 96413702 XXNLRUAFCZKWLU-UHFFFAOYSA-N 240.694 1.299 30 40 BDEB C=CCCN(C)C1CN(c2nccnc2C#N)C1 1776009418 JVMKEJLWOCIGAO-UHFFFAOYSA-N 243.314 1.045 30 40 BDEB C[C@@H]1CC(C)(C)CC[C@H]1NCC(=O)NCC#N 97099832 SSZSSLAZRBWZTA-GHMZBOCLSA-N 237.347 1.431 30 40 BDEB CCOC(=O)[C@H](C#N)C(=O)c1ccccc1 333883 CXMQFPHQYBORTB-SNVBAGLBSA-N 217.224 1.572 30 40 BDEB CCCCNC1=CC(=O)c2ncccc2C1=O 5012903 IUQRFVREMWMGPS-UHFFFAOYSA-N 230.267 1.734 30 40 BDEB Cc1ccc(/C(=N\N=C(N)N)C2CC2)c(C)c1 17328668 KOIGDSKUBYIUIG-VBKFSLOCSA-N 230.315 1.691 30 40 BDEB C=CCN1CCN(c2ccc(N)cc2)CC1 11756033 MNOIEMTYMZVMIQ-UHFFFAOYSA-N 217.316 1.577 30 40 BDEB CC(C)=NNC(=S)NCc1ccco1 350960 IULVVILVNHWBFH-UHFFFAOYSA-N 211.290 1.640 30 40 BDEB CC(C)NC(=S)N/N=C1/C[C@@H]2CC=C[C@H]12 33364342 BMVHKVHNVGCXRH-GSHHHWRASA-N 223.345 1.811 30 40 BDEB CCOC(=O)C[C@@H](C)[C@]1(C=O)CCCCC1=O 1630029 HOBCAXFJIUOXQJ-ZWNOBZJWSA-N 240.299 1.904 30 40 BDEB N#CCCOC(=O)c1ccccc1C(=O)O 1671022 DKUUKDDUYQFPFQ-UHFFFAOYSA-N 219.196 1.455 30 40 BDEB C=C(C)C(=O)O[C@H](C)C(=O)OCC(C)C 2041782 YOJJQENMQOMOTE-SECBINFHSA-N 214.261 1.693 30 40 BDEB Cc1nnc(C)n1/N=C\c1ccncc1 28350159 AEFHNWVCHJMBNR-GHXNOFRVSA-N 201.233 1.172 30 40 BDEB C#CCN1CCC[C@@H](NC(=O)OC(C)(C)C)C1 56513821 SVAORWFWNYGRSZ-LLVKDONJSA-N 238.331 1.609 30 40 BDEB C#CCN1CCN(Cc2ccc(C#N)cc2)CC1 45911379 VNJFITZTBHKPCE-UHFFFAOYSA-N 239.322 1.309 30 40 BDEB Oc1ccc(/C=N/Nc2nncs2)cc1O 4476341 CEUPJPAGNXEVBT-ONNFQVAWSA-N 236.256 1.395 30 40 BDEB COc1ccc(/C(C)=N/NCC(N)=S)cc1 26959661 RVOBNQORAOLMRG-RIYZIHGNSA-N 237.328 1.295 30 40 BDEB CCCCCCCCS(=O)(=O)CC(=O)O 43352221 UVRFGGUGGJXONU-UHFFFAOYSA-N 236.333 1.846 30 40 BDEB CN(C)/C(N)=N/CCc1ccccc1Cl 225546340 XMJAONYXVIYZBU-UHFFFAOYSA-N 225.723 1.759 30 40 BDEB CS(=O)(=O)c1ccc(CCC=O)c(Cl)c1 199557425 LLIHWOBKDFVTHB-UHFFFAOYSA-N 246.715 1.875 30 40 BDEB C[C@H](Sc1ccc(C#N)cc1F)C(N)=O 96424946 PJEUPVDPWRPYSB-LURJTMIESA-N 224.260 1.663 30 40 BDEB N#Cc1ccc(Br)c2c1C(=O)NC2 716278350 MESWGGOFRUNGLK-UHFFFAOYSA-N 237.056 1.564 30 40 BDEB N#C[C@@H](c1ccc(F)cc1)N1CCOCC1 19934235 WAJVNKUMYPIUKO-LBPRGKRZSA-N 220.247 1.723 30 40 BDEB CCCCN(CCCC)C(=O)/C(=N/O)C(C)=O 6398613 BBWODSNCMHCMBZ-ACCUITESSA-N 242.319 1.834 30 40 BDEB CC(=O)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C 57359 JJRYPZMXNLLZFH-URWSZGRFSA-N 222.284 1.808 30 40 BDEB endogenous,in-man CC(C)Cc1nc(C#N)c(N2CCOCC2)o1 132944 XPIDXFSJYHJOGO-UHFFFAOYSA-N 235.287 1.581 30 40 BDEB CN(C)C[C@@H]1CCC[C@H](CN(C)C)C1=NO 4791863 IHSMVZZFRAARSH-PHIMTYICSA-N 227.352 1.356 30 40 BDEB O=C(C=C1NCCN1)c1ccc(F)cc1 103584574 CASRYWQLDQIFRO-UHFFFAOYSA-N 206.220 1.043 30 40 BDEB CC(=O)C(=CNC1CCCCC1)C(C)=O 100361551 DCCOAXUGZJUZLX-UHFFFAOYSA-N 209.289 1.971 30 40 BDEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C(\O)C(=O)O 100746663 ILLBDUDUKPLSTP-UYFZNCEMSA-N 224.256 1.908 30 40 BDEB C=C(C)CN/C(N)=N/CCc1ccccc1F 69514464 HFYBUCRYHIZHJJ-UHFFFAOYSA-N 235.306 1.849 30 40 BDEB COC(=O)c1cc(C(C)(C)C)nc(O)c1C#N 524728983 KGCQJCBFNULGOM-UHFFFAOYSA-N 234.255 1.743 30 40 BDEB CC[C@@H]1CN(CC#N)[C@H](CC)CN1CC#N 77318728 VLOKUKFNSDQHNG-VXGBXAGGSA-N 220.320 1.208 30 40 BDEB C#CCNC(=O)c1cnc(C(C)(C)C)s1 49084085 SATWZSZMJAKWAB-UHFFFAOYSA-N 222.313 1.804 30 40 BDEB Cn1cc(C#N)cc1C(=O)OCCCCC#N 96459749 DNFCJRVBMUBHMA-UHFFFAOYSA-N 231.255 1.747 30 40 BDEB Cc1oc(C)c2c1C(=O)C=C/C(=N/O)C2=O 95482134 ZEAUHFMQBMFRAI-GHXNOFRVSA-N 219.196 1.662 30 40 BDEB C=CCN1CCC[C@@]12CCCN(C(=O)CC#N)C2 96071466 RGBJIASSFMSIQD-CQSZACIVSA-N 247.342 1.543 30 40 BDEB Cc1ccc(C#N)c(N2CCCNCC2)n1 43395198 MTUJIZUWTHSCIL-UHFFFAOYSA-N 216.288 1.061 30 40 BDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccco2)C1=O 15354538 QIORBOVXTXFMSC-LAPSENCUSA-N 235.243 1.334 30 40 BDEB CC(C)c1c(C#N)c(N)nc(S)c1C#N 322443 FKUUEPRKDNNFNH-UHFFFAOYSA-N 218.285 1.819 30 40 BDEB C[C@@]1(c2ccccc2)CC/C(=N\NC(=N)N)NC1 4775343 ICVLISNZYCQEEK-CYBMUJFWSA-N 245.330 1.124 30 40 BDEB CCNc1ncnc2c1cnn2CCC#N 97200129 CMBGQFHNNOGWLG-UHFFFAOYSA-N 216.248 1.172 30 40 BDEB CC(C)(C)n1nnnc1SCCC#N 58262668 REGZXIMJSCMUCV-UHFFFAOYSA-N 211.294 1.434 30 40 BDEB CN(CCCO)Cc1cccc(C#N)c1 45915397 XYMFSFLAAQTYNM-UHFFFAOYSA-N 204.273 1.372 30 40 BDEB C#CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C 13002145 WTZFFLQAXMIOEW-UHFFFAOYSA-N 218.256 1.197 30 40 BDEB CN(C)/C=C/C(=O)c1ccc(C(C)(C)C)[nH]c1=O 4023580 JJLKBGNCFOOOKA-CMDGGOBGSA-N 248.326 1.930 30 40 BDEB N#CCN1CCCC[C@H]1Cn1cccn1 71875229 UAODREXDMJLMFM-NSHDSACASA-N 204.277 1.261 30 40 BDEB CC#CCn1nnc(-c2ccc(F)c(C)c2)n1 71921940 CWDHSSGJOQBMEP-UHFFFAOYSA-N 230.246 1.811 30 40 BDEB CCc1nnc(N/N=C\c2ccccc2F)n1N 33572652 DGHXNZQGSIGCPJ-AUWJEWJLSA-N 248.265 1.139 30 40 BDEB COC(=O)[C@@H]1O[C@]1(C)CCc1ccccc1 84324301 ZMTKMQODUMLHMJ-WCQYABFASA-N 220.268 1.950 30 40 BDEB O/N=C/c1cccc(-c2nn3cnnc3s2)c1 41127184 VTWSATJVHUPVTM-LFYBBSHMSA-N 245.267 1.661 30 40 BDEB CC1(C)CC(=O)C=C(Nc2nonc2N)C1 96837526 BTKQFVAEHCIANN-UHFFFAOYSA-N 222.248 1.337 30 40 BDEB C[C@@H]1CCCCN1c1nccnc1C#N 54378987 FQUVALLPHDQPFO-SECBINFHSA-N 202.261 1.727 30 40 BDEB CC(C)(C=O)c1ncc(Br)cn1 1536055112 MFIKFBRJNBGAJI-UHFFFAOYSA-N 229.077 1.716 30 40 BDEB N#CC1(C#N)[C@@H](C(N)=O)[C@H]1c1ccc(F)cc1 5863923 ZERARCKFWRIWRU-NXEZZACHSA-N 229.214 1.058 30 40 BDEB C[N+](C)(C)c1cccc2c1CCC/C2=N/N 17106210 AAUFCIKYTSOURF-QINSGFPZSA-N 218.324 1.882 30 40 BDEB N/C(=N\O)C(F)(F)C(F)(F)C(F)(F)F 5409978 PKJHWGYUOCAZRL-UHFFFAOYSA-N 228.067 1.566 30 40 BDEB C/C=C/C=N\Nc1ccc([N+](=O)[O-])cn1 4523028 DISZNMXDCFJPQT-OKAJUWNNSA-N 206.205 1.964 30 40 BDEB N#Cc1ccncc1N1C[C@@H]2CCC[C@@]2(CO)C1 1888844039 DDDNTWZRUFLBBM-JSGCOSHPSA-N 243.310 1.552 30 40 BDEB CCN(C)C1=CC(=O)c2ccccc2[C@H](O)N1C 491343 XWEJVEYSIKIMFW-AWEZNQCLSA-N 246.310 1.599 30 40 BDEB biogenic N#Cc1ccc(N2CCCOCC2)c(F)c1 60941545 SWNFOFDEGRLEET-UHFFFAOYSA-N 220.247 1.924 30 40 BDEB CC[C@@H](Oc1ccccc1C)C(=O)NCC#N 79018236 NKXVXBRXRPXMSO-LLVKDONJSA-N 232.283 1.792 30 40 BDEB CCc1ccc(-c2nnn(CCC#N)n2)cc1 4217826 APYJDVYNPBFSDB-UHFFFAOYSA-N 227.271 1.816 30 40 BDEB CN(CC(=O)NCCC#N)C1CCCCC1 27271222 YCJZBDLOWLLCON-UHFFFAOYSA-N 223.320 1.281 30 40 BDEB COc1ccnc(/N=C/N(C)C)c1C#N 100437511 GYPPGBCYEMWKMB-NTUHNPAUSA-N 204.233 1.183 30 40 BDEB C=C(Cl)CN1CCN(c2ncccn2)CC1 44871612 QHPDZGWAQHXLBD-UHFFFAOYSA-N 238.722 1.351 30 40 BDEB C/C(=N/CCO)c1c(O)c2ccccc2oc1=O 107751704 MMGMQMKACABQDU-ZSOIEALJSA-N 247.250 1.300 30 40 BDEB N#CC(C#N)=NNc1ccccc1[N+](=O)[O-] 4752104 NKWOBFAONPVDDE-UHFFFAOYSA-N 215.172 1.410 30 40 BDEB CC(C)n1c(SCCC#N)nnc1N(C)C 71799806 FTSYPGQIYHFXCE-UHFFFAOYSA-N 239.348 1.931 30 40 BDEB N#Cc1cnn(-c2ccc3c(c2)OCCO3)c1N 32100069 LDBRXNIVZLVRGA-UHFFFAOYSA-N 242.238 1.097 30 40 BDEB N#CC1(CNC(=O)c2cccnn2)CCCCC1 529519899 PQSBZSIHYKGPDQ-UHFFFAOYSA-N 244.298 1.680 30 40 BDEB N#CC[C@@H](NN)c1cccc(Br)c1 228918321 UEDQKJKOIYDAMV-SECBINFHSA-N 240.104 1.867 30 40 BDEB C=CCc1cc(C)cc(OC)c1OCC(N)=O 195572963 IPIHURTVVUXWKU-UHFFFAOYSA-N 235.283 1.596 30 40 BDEB N#Cc1cc(Br)cc(N)c1O 95933465 ACSSMNVQNSSHKN-UHFFFAOYSA-N 213.034 1.609 30 40 BDEB C/C(=N/OC[C@H](O)CNC(C)(C)C)C1CC1 28755584 IYQDIWRBEQWANY-RLIURORJSA-N 228.336 1.538 30 40 BDEB N/N=C(\N)c1ccc2ccc3cccnc3c2n1 13222988 PLTQNPCYDVLCRM-UHFFFAOYSA-N 237.266 1.362 30 40 BDEB C(=N/NC1=NCCN1)\c1ccnc2ccccc12 1609406 VNMIEIYSZTVQEP-RQZCQDPDSA-N 239.282 1.118 30 40 BDEB C=CCSc1nnc(SCC(N)=O)s1 10214436 WEVZZOYCLZDXLO-UHFFFAOYSA-N 247.370 1.394 30 40 BDEB CCN1CCN(/C(S)=N/CC(C)C)CC1 8686293 VQGFLDTZOXLYDR-UHFFFAOYSA-N 229.393 1.566 30 40 BDEB CC(=O)NC1=N/C(=C/c2cccnc2)C(=O)S1 13775333 JUSMFYWCDZXYRD-WEVVVXLNSA-N 247.279 1.188 30 40 BDEB CC1=Nc2ncnn2[C@H](c2ccccc2)/C1=N/O 100532914 SSMHTWAOMRASFS-HPUUJOOBSA-N 241.254 1.804 30 40 BDEB C#CCOC[C@H]1CN(c2ccccc2)C(=O)O1 1564791 RXVDTRQMYILFDO-GFCCVEGCSA-N 231.251 1.662 30 40 BDEB CCNC(=S)N/N=C/c1ccccc1F 3286949 LRMJBQSONUVBPR-NTUHNPAUSA-N 225.292 1.644 30 40 BDEB O=C1C([n+]2cc[nH]c2)=C(O)c2ccccc21 101462989 ZZCLBEFIJIGCPV-UHFFFAOYSA-O 213.216 1.382 30 40 BDEB CN(C)OC(=O)Oc1cccc([N+](C)(C)C)c1 20215585 ADGZHEBFJNXFKI-UHFFFAOYSA-N 239.295 1.875 30 40 BDEB CCNC(=O)CSc1nc(C)cc(C)c1C#N 6919447 FJRKRRZSNWWNJS-UHFFFAOYSA-N 249.339 1.798 30 40 BDEB CC(C)(C)OC(=O)N[C@@H](C#N)[C@H]1CCCO1 70453706 FHTZRPPYUMQFCJ-DTWKUNHWSA-N 226.276 1.582 30 40 BDEB Cc1nc(/C=C/C(=O)NCC#N)cs1 71850343 UIKZGKQKEMNCMZ-NSCUHMNNSA-N 207.258 1.105 30 40 BDEB Cc1nnnn1Cc1ccc(F)cc1C#N 95965621 LRWGULGFUHUDTM-UHFFFAOYSA-N 217.207 1.041 30 40 BDEB C[C@H](O)CN(C)Cc1cc(C#N)cs1 130733837 XXUPWFSCRWUWEJ-QMMMGPOBSA-N 210.302 1.432 30 40 BDEB C/N=C(\NC1CCCCC1)N1CCCC1 84136305 OSGDRSJYKAKVER-UHFFFAOYSA-N 209.337 1.990 30 40 BDEB C=CCNC(=S)Nc1cccnc1OC 223919309 NMTPEMADFQJHJO-UHFFFAOYSA-N 223.301 1.563 30 40 BDEB COc1ccc(C#CC[C@H](C)O)cc1OC 95631957 IOANQJKDFXHBNZ-JTQLQIEISA-N 220.268 1.826 30 40 BDEB C=CCn1cnnc1S[C@H]1C[C@@H](C)OC1=O 40462955 KLKRSDPUHWDFSV-SFYZADRCSA-N 239.300 1.260 30 40 BDEB CCSCCn1ccc(C)c(C#N)c1=O 97375737 OKGWLTUPBQTVOJ-UHFFFAOYSA-N 222.313 1.782 30 40 BDEB Nc1ccccc1S(=O)(=O)OC1CCCC1 20155271 MUQMVDLSRWUTRQ-UHFFFAOYSA-N 241.312 1.917 30 40 BDEB C#CCNC(=O)CCOc1ccccc1Cl 40506377 PTKQEPZWPKSTIW-UHFFFAOYSA-N 237.686 1.858 30 40 BDEB N#CCCCn1nnc(-c2ccccc2F)n1 12375708 STDFXDMZSROPBA-UHFFFAOYSA-N 231.234 1.783 30 40 BDEB Nc1scc[n+]1CC(=O)c1ccccc1 2900799 AXDMRELWHVGUEY-UHFFFAOYSA-O 219.289 1.501 30 40 BDEB COC(=O)c1cc(C#N)c(OC)nc1C 1382952 RHBGADHPORZASS-UHFFFAOYSA-N 206.201 1.057 30 40 BDEB N#CCN(CC#N)C(=O)CC1CCCCC1 57684053 YIDHEXJTRQCTLR-UHFFFAOYSA-N 219.288 1.833 30 40 BDEB N#CCN1CCCN(c2ccc(C#N)cc2)CC1 49442815 IJTLHJYGXCPLBY-UHFFFAOYSA-N 240.310 1.594 30 40 BDEB O/N=C/c1ccc(I)nc1 72225922 HIUZCHIQSMENQP-RUDMXATFSA-N 248.023 1.494 30 40 BDEB C/N=C(/NCc1ccn(C)c1)NCc1ccco1 97212847 OQOPIDDQJUOEEW-UHFFFAOYSA-N 246.314 1.483 30 40 BDEB COc1ccc(-n2nc(C)c(C#N)c2N)c(C)c1 604941596 RLDUEJZIZGOMCR-UHFFFAOYSA-N 242.282 1.952 30 40 BDEB C=CCCOC(=O)[C@@H](C)NC(=O)C1CCC1 84098929 NNRWNGHVNPABAC-SECBINFHSA-N 225.288 1.411 30 40 BDEB COC(=O)CO/N=C/c1cccc([N+](=O)[O-])c1 5007370 USCSCWAIKGCFFK-IZZDOVSWSA-N 238.199 1.118 30 40 BDEB N#Cc1ccc(N2C(=O)CCC2=O)c([N+](=O)[O-])c1 16384374 IOKJLXMGEAVPQX-UHFFFAOYSA-N 245.194 1.120 30 40 BDEB N#Cc1ccc(N2C[C@H]3CCC[C@H]3C2)nn1 301948082 HUXKWXNFDLEONW-AOOOYVTPSA-N 214.272 1.585 30 40 BDEB Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1C 100490403 DQJZLDPKLKHTIU-UHFFFAOYSA-N 247.250 1.524 30 40 BDEB C=CCN1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 40474025 KSQUQNIHYOGMRU-NSHDSACASA-N 249.310 1.739 30 40 BDEB CCOC(=O)C[C@H](C#N)[C@@H](C)C(=O)OCC 1571085 QJHNHSWVRDDGPR-RKDXNWHRSA-N 227.260 1.279 30 40 BDEB CCOC(=O)/C(C(C)=O)=C(/C)OCC 100068392 HRRZQHSALUPAON-HJWRWDBZSA-N 200.234 1.449 30 40 BDEB Cc1nnc(/N=C(\O)OCC(F)(F)F)s1 38342175 HQOUDDOJCNEHPP-UHFFFAOYSA-N 241.194 1.971 30 40 BDEB in-vitro O=C(/C=C/c1cnc2ccccc2c1)NO 3997491 BZEOWBGHBQKFDU-AATRIKPKSA-N 214.224 1.753 30 40 BDEB C[C@H](C#N)CN1C(=O)c2ccccc2C1=O 7137335 ZDBRALJOIKATDO-MRVPVSSYSA-N 214.224 1.442 30 40 BDEB COc1ccc(CONC(C)=O)cc1C#N 95442456 MMMOAZPTDFNNFP-UHFFFAOYSA-N 220.228 1.135 30 40 BDEB O=S1(=O)CC[C@H](/N=C/Cc2ccccc2)C1 35314427 PBTNBOJQADKGLH-OXBCTQFSSA-N 237.324 1.487 30 40 BDEB C=CCC/C(O)=N/S(=O)(=O)N1CCCCC1 79101945 YLMFNOLIPUSXCC-UHFFFAOYSA-N 246.332 1.640 30 40 BDEB C[C@]1(CO)O[C@H]1CCC#C[Si](C)(C)C 195801442 HBCXMCCENZMPCU-WDEREUQCSA-N 212.365 1.797 30 40 BDEB CCc1c(C=O)cc(C#N)n1C[C@H]1CCCO1 225303981 UTPXGYOPSLGHQH-GFCCVEGCSA-N 232.283 1.914 30 40 BDEB COc1ccccc1OCC#CCNC(C)=O 90610348 SFICCXKUCSYUEW-UHFFFAOYSA-N 233.267 1.214 30 40 BDEB O=C(O)c1cccc(/N=C2\NCCS2)c1 96516571 GKCNHQMQQVSKCI-UHFFFAOYSA-N 222.269 1.709 30 40 BDEB O=C1N/C(=N\O)S/C1=C/c1ccccc1 6192659 GHWZNRLETUSFRV-SOFGYWHQSA-N 220.253 1.636 30 40 BDEB C/C(=N/NC(=S)N1CCCC1)c1cnccn1 17138734 VYYCUPFQSXZZSA-ZROIWOOFSA-N 249.343 1.171 30 40 BDEB C=CCN1C2=NCCN2C(=O)c2ccccc21 20760273 OUSVKZKLBWSYSG-UHFFFAOYSA-N 227.267 1.504 30 40 BDEB biogenic CN1CCC(COc2ccc(C#N)cn2)CC1 585655267 ZPTDISOVNXCNNZ-UHFFFAOYSA-N 231.299 1.674 30 40 BDEB C#CCNC(=O)[C@H](C)Nc1ccc(C)c(C)c1 20364883 XFESQBAUAMDRBO-LBPRGKRZSA-N 230.311 1.853 30 40 BDEB N#Cc1ccnc(OC[C@H]2CCCCN2)c1 51883334 UYUQPRWHZOXWEA-LLVKDONJSA-N 217.272 1.474 30 40 BDEB N#Cc1c(F)c(F)cc(C(=O)O)c1F 59681550 GZUHLIHTFRDVMF-UHFFFAOYSA-N 201.103 1.674 30 40 BDEB N/C(=N\OC(=O)c1ccco1)c1ccccc1 18250256 FAHFPXYENKQFMS-UHFFFAOYSA-N 230.223 1.757 30 40 BDEB O=C(NO)c1ccc(-c2ccccc2[N+](=O)[O-])o1 226289904 GGZWASXKEURHGG-UHFFFAOYSA-N 248.194 1.974 30 40 BDEB N#Cc1ncc([N+](=O)[O-])cc1C(F)(F)F 95929985 IDGUNYFTVCEPGA-UHFFFAOYSA-N 217.106 1.880 30 40 BDEB C#CCO[C@@H](C(=O)OC)c1cccc(F)c1 96511262 VOZGEJLQEMBDOH-LLVKDONJSA-N 222.215 1.690 30 40 BDEB C=C1CCCN(C(=O)C[C@H]2CCCO2)C1 575606964 QFNTYUBOXDZHJM-LLVKDONJSA-N 209.289 1.734 30 40 BDEB C[C@@H](Oc1cccc(Cl)c1)C(=O)NCC#N 51018315 MOHVKLJFRLZGTH-MRVPVSSYSA-N 238.674 1.747 30 40 BDEB Cc1ccc(N/N=C(/C#N)C(N)=S)cc1 40070 RPVOSBBQXAMJEF-ZROIWOOFSA-N 218.285 1.573 30 40 BDEB N#Cc1cccc(N2C(=O)CSC2=S)c1 6220735 XINQIMCMPOABEI-UHFFFAOYSA-N 234.305 1.923 30 40 BDEB Cn1ncnc1NC(=O)c1sccc1C#N 84304036 ZBQPTBVHQZHMLC-UHFFFAOYSA-N 233.256 1.001 30 40 BDEB CC[C@@]12OCC(C#N)(C#N)[C@](C#N)(C(=N)O1)[C@H]2C 100998929 QWJFDRXIBCJDET-JFUSQASVSA-N 244.254 1.310 30 40 BDEB C=CCNC(=O)/C=C/c1cc(C(=O)OC)c(C)o1 12606015 LYMDWCIKCPBPFN-AATRIKPKSA-N 249.266 1.690 30 40 BDEB Cc1ccc(C#N)cc1NC(=O)N1CCOCC1 58453750 LNDXGZSCOBHHDU-UHFFFAOYSA-N 245.282 1.731 30 40 BDEB C/N=C1/S/C(=C\c2ccco2)C(=O)N1C 4695965 IDUWJUQEVLWERS-FEVLKHHISA-N 222.269 1.812 30 40 BDEB CCc1nc(C#N)c(N2C[C@@H](C)O[C@H](C)C2)o1 27061424 XHFZTMYUIRGEMW-RKDXNWHRSA-N 235.287 1.722 30 40 BDEB CCOC[C@]1(C#N)CC[C@@H](S(=O)(=O)CC)C1 217945597 HNMVXSGKNXRPBI-GHMZBOCLSA-N 245.344 1.520 30 40 BDEB C/N=C(/N[C@@H]1C[C@@H]1C)N1CCC(C)CC1 73461199 LDEJWQDVKZDZDJ-WDEREUQCSA-N 209.337 1.702 30 40 BDEB C=CCNC(=O)CN1C[C@H](C)S[C@@H](C)C1 75891330 WLVYODKKUNMCPH-UWVGGRQHSA-N 228.361 1.114 30 40 BDEB COC(=O)[C@H]1O[C@@]1(C)c1ccc(F)cc1F 84324290 IZJFPUGFJAOYSF-KOLCDFICSA-N 228.194 1.752 30 40 BDEB CCS(=O)(=O)C/C(=N/O)c1ccc(C)cc1 96524460 ZXHZFXPUGXMZTN-QXMHVHEDSA-N 241.312 1.608 30 40 BDEB Cc1cc2c(=O)n(CC#N)cnc2cc1F 96009538 JMKOUWQBPNGPAI-UHFFFAOYSA-N 217.203 1.368 30 40 BDEB O=[N+]([O-])/C(c1ccccc1Cl)=[N+](/[O-])O 95116266 KBHPAIKBDPUAJG-UHFFFAOYSA-N 216.580 1.263 30 40 BDEB CCNC(=NCC[C@@H]1CCCCO1)NCC 97235769 VYFKQPQJRBXELU-NSHDSACASA-N 227.352 1.521 30 40 BDEB CN(C)C(=NCc1ccc(C#N)cc1)N(C)C 104165511 AVXYUBDJYZQXCZ-UHFFFAOYSA-N 230.315 1.537 30 40 BDEB CN1CC[C@H](Oc2cnccc2C#N)C1 34134426 HFIPMKDJGNOZBI-JTQLQIEISA-N 203.245 1.036 30 40 BDEB C#CCN(CCC(N)=O)c1ccc(OC)cc1 40477303 WGDNPSJRRXEXBM-UHFFFAOYSA-N 232.283 1.010 30 40 BDEB CC1=C(c2ccccc2)C=NNCC1=O 1693764 RTEPNEJQSYBQHF-UHFFFAOYSA-N 200.241 1.618 30 40 BDEB CCOC(=O)C[C@@H](C)[C@H](C#N)C(=O)OCC 1696915 MJBWBQHWBRDLIR-BDAKNGLRSA-N 227.260 1.279 30 40 BDEB C#CCNC(=O)N(C1CC1)[C@H](C)C(C)C 79065643 HHWVSXUUKCCQNW-SNVBAGLBSA-N 208.305 1.838 30 40 BDEB C/C(=N\OC(=O)c1ccco1)c1cnccn1 12350764 FJDPBUAAEJPCLQ-RIYZIHGNSA-N 231.211 1.651 30 40 BDEB CCc1ccc(S(=O)(=O)N(C)CC#N)cc1 34254082 DGQQASNVIMRQIZ-UHFFFAOYSA-N 238.312 1.393 30 40 BDEB C#Cc1cccc(NC(=O)COCCOC)c1 25158391 RFQYOHHRROEFFJ-UHFFFAOYSA-N 233.267 1.269 30 40 BDEB CCC[C@@](C)(C#N)NC(=O)c1cc(C)on1 96009670 QJPHPEPZWOMVNI-NSHDSACASA-N 221.260 1.795 30 40 BDEB CCO/N=C(\C)Cc1nsc(NC)n1 17696340 ZXUDVLYGNLZPGF-IZZDOVSWSA-N 214.294 1.535 30 40 BDEB CCn1cc(C#N)c(=O)n([C@H]2C=CCCC2)c1=O 83843351 ZCENEYNXLHKPOZ-NSHDSACASA-N 245.282 1.183 30 40 BDEB N#Cc1ncn(CCc2ccccc2)c1C#N 95993059 GNFIUXLOFCOOOE-UHFFFAOYSA-N 222.251 1.869 30 40 BDEB C#CCNC(=O)N1CCC[C@H]1c1cc(C)no1 75117656 PXENEIFUYMKXJR-JTQLQIEISA-N 233.271 1.463 30 40 BDEB CC1(C)OB(c2ccc3cncn3c2)OC1(C)C 514251812 WZJJVTPTNZCPNF-UHFFFAOYSA-N 244.103 1.634 30 40 BDEB O=C(NO)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 226290066 BNTFDMLIWFXXMN-UHFFFAOYSA-N 248.194 1.974 30 40 BDEB Cc1cc(N2CCCC2=O)ccc1C#N 199761283 QZXGEIKXHOTEJU-UHFFFAOYSA-N 200.241 1.994 30 40 BDEB C[C@@H](OC[C@@H]1CO1)c1ccc2c(c1)OCO2 95096348 UNVXNVPCVOXXGC-PSASIEDQSA-N 222.240 1.892 30 40 BDEB CC[C@@H](CC#N)NC(=O)c1ccn2cncc2c1 97377477 JMJBZSMGOPBWNM-NSHDSACASA-N 242.282 1.756 30 40 BDEB COc1ccc(NC(=O)CC#N)c(C)c1 12650252 VSMZIVQOCJKOEZ-UHFFFAOYSA-N 204.229 1.856 30 40 BDEB O=C1C=C2CCC[C@@H]3OC(=O)C[C@]23CC1 17251268 SPBCLBYDKFLSBW-CMPLNLGQSA-N 206.241 1.762 30 40 BDEB CCNc1nc(C)c([N+](=O)[O-])c(C)c1C#N 19315324 WXPAHMUCQZPADZ-UHFFFAOYSA-N 220.232 1.910 30 40 BDEB CC1=C/C(=N\N=c2\[nH]ccs2)C(=O)C=C1 4529349 WWMBUKCSFMTGEN-XYOKQWHBSA-N 219.269 1.418 30 40 BDEB CCOC(=O)C[C@H](C#N)[C@H](C)C(=O)OCC 1571087 QJHNHSWVRDDGPR-DTWKUNHWSA-N 227.260 1.279 30 40 BDEB C=CCn1c(CC)nnc1SCC(=O)O 4294296 CACOUVJHTRANAQ-UHFFFAOYSA-N 227.289 1.203 30 40 BDEB C=C1C[C@]2(OC1=O)C(=O)N(C)c1ccccc12 6378822 XSOLZJMKFMUBMH-CYBMUJFWSA-N 229.235 1.361 30 40 BDEB COc1cc(OC)c(/C=N/O)c(OC)c1 33846435 UGCMJRGHQWYGCF-IZZDOVSWSA-N 211.217 1.521 30 40 BDEB in-vitro C=CC/N=C1/N=C(C)[C@@H](C(=O)OCC)S1 104282301 TZBXXJJVVBZVHF-IZXMIOPHSA-N 226.301 1.668 30 40 BDEB C[C@@H](C#N)NCc1ccc2c(c1)OCO2 20177491 WWFALCGFYXVWLG-QMMMGPOBSA-N 204.229 1.417 30 40 BDEB CC(C)C(=O)O/N=C(\N)c1ccccc1 4992254 ROFKSEUYQJDTMP-UHFFFAOYSA-N 206.245 1.506 30 40 BDEB CCN(CC)C(=O)CN(C)CCC(C)(C)C#N 71922035 JWMCARLSQQRSCU-UHFFFAOYSA-N 239.363 1.726 30 40 BDEB COc1ccc(C[C@H](C#N)CO)cc1OC 74467827 MYUDLFAVXSMMRM-SNVBAGLBSA-N 221.256 1.378 30 40 BDEB C=CCOCc1ccc(N)cc1C(=O)OC 72209176 PFGSMSTYNZSCMA-UHFFFAOYSA-N 221.256 1.758 30 40 BDEB C[C@H]1CN([C@@H](C#N)c2ccc(O)cc2)CCO1 41194349 YJEOMLNLYVWJAQ-GWCFXTLKSA-N 232.283 1.678 30 40 BDEB COc1ccc(C#CCN(C)C)cc1OC 26575155 LKVDUWKUINFEGD-UHFFFAOYSA-N 219.284 1.617 30 40 BDEB CC(C)(/C=N/O)/[N+]([O-])=C/c1ccccn1 337820 XZPWOVWWIJXOOJ-UPAULDTKSA-N 207.233 1.249 30 40 BDEB CNc1nc(CNc2nccnc2C#N)cs1 76061219 YAYVTUYPUAGWDA-UHFFFAOYSA-N 246.299 1.459 30 40 BDEB CC(=O)C[n+]1ccccc1Br 1760510 CJBJIQWQGXNWPP-UHFFFAOYSA-N 215.070 1.326 30 40 BDEB NC1=C(O)C(=O)[C@@H](c2cccc(F)c2)O1 103606083 KCWYHDAAPHQGSD-SECBINFHSA-N 209.176 1.152 30 40 BDEB C#C[C@H](C)OC(=O)c1cnn(C(C)(C)C)c1 96442422 RHDQCGXLYYASIX-VIFPVBQESA-N 220.272 1.817 30 40 BDEB CCn1ncc2c1NC(=O)[C@@H](C#N)C21CCCC1 9428909 KPYMLFMBHJPWBK-SECBINFHSA-N 244.298 1.807 30 40 BDEB COC[C@@H](C)NCc1ccc(C#N)cc1 19904717 WJWUYNYTPXVODQ-SNVBAGLBSA-N 204.273 1.683 30 40 BDEB N#CCC[C@@H](C#N)CN1CC[C@@]2(CCOC2)C1 89819362 NSBJLKMBKBJQGB-QWHCGFSZSA-N 233.315 1.542 30 40 BDEB C=CCNC(=O)CN1C[C@H]2CCC[C@@H]2C1 153233159 NLFCAVRFIAJDEP-GHMZBOCLSA-N 208.305 1.021 30 40 BDEB C=CCCC(=O)NC[C@H](O)Cc1ccccc1 70639108 MDNDHEBYKPEUGK-CYBMUJFWSA-N 233.311 1.672 30 40 BDEB C[C@H]1CN(C)CCN1C(=O)c1ccc(C#N)cc1 89938489 DQVWFTVBEHYLHZ-NSHDSACASA-N 243.310 1.334 30 40 BDEB COc1cc(C(=O)C#N)cc(OC)c1OC 95859927 NHZLVOHMHLFZLS-UHFFFAOYSA-N 221.212 1.419 30 40 BDEB CCCCCCCC(=O)NCCC(=O)O 100921973 RLSDVQWJHCQFFP-UHFFFAOYSA-N 215.293 1.938 30 40 BDEB N/C(=N\N=C(/O)C(F)(F)F)C(F)(F)F 16125591 ANQWQPHOLAKDED-UHFFFAOYSA-N 223.076 1.340 30 40 BDEB N#Cc1cnn2c(N)c(-c3ccccc3)cnc12 100311222 BPTOYHTWFIZGCH-UHFFFAOYSA-N 235.250 1.850 30 40 BDEB C[C@H](Oc1ccc(Cl)cc1)/C(N)=N\O 18068968 BXXLUKBAGKCLDB-LURJTMIESA-N 214.652 1.854 30 40 BDEB Cc1ccc(C/C=N\NC(N)=S)cc1 25628698 AXPCAXHMHLMRNY-GHXNOFRVSA-N 207.302 1.357 30 40 BDEB COc1cccc2cc(C#N)c(=O)[nH]c12 11956374 QBGGYAHRULDSJE-UHFFFAOYSA-N 200.197 1.408 30 40 BDEB C=CCO[C@@H]1CCN(Cc2cnn(CC)c2)C1 97108608 OMUCQGMCQZJNRN-CYBMUJFWSA-N 235.331 1.680 30 40 BDEB N#Cc1ncn(Cc2cccc(Cl)n2)n1 85696243 XPBMHXURCKBLPB-UHFFFAOYSA-N 219.635 1.246 30 40 BDEB CCNS(=O)(=O)c1cc(C#N)ccc1C 69977159 ZHJNSLWBJSYRDO-UHFFFAOYSA-N 224.285 1.165 30 40 BDEB N#Cc1cc2nc(N)sc2cc1C#N 35324843 RBKRIWGEEBMNOA-UHFFFAOYSA-N 200.226 1.622 30 40 BDEB C#CCNC(=O)N1CCC[C@@H]2CCC[C@@H]21 80587269 FQNXYCHYFIODAC-QWRGUYRKSA-N 206.289 1.594 30 40 BDEB C=CCOCCOCCC1CCNCC1 42772072 FHMDXXIFEYHTSK-UHFFFAOYSA-N 213.321 1.595 30 40 BDEB C=C[C@@H](CC)OC(=O)c1ccc(C(N)=O)cc1 195550526 DFCWTOFALXQNBP-NSHDSACASA-N 233.267 1.907 30 40 BDEB CCOC(=O)CC(C#N)CC(=O)OCC 196599333 AGAFHSVNJCPMTR-UHFFFAOYSA-N 213.233 1.033 30 40 BDEB C=C(C)Cn1ccn(-c2ccccc2)c(=O)c1=O 1776008460 GRYMOEREGGRQRC-UHFFFAOYSA-N 242.278 1.575 30 40 BDEB N#Cc1c[nH]ccc1=NC[C@H](CC(=O)O)C1CC1 690447025 VHZUGUHJUSYTET-JTQLQIEISA-N 245.282 1.288 30 40 BDEB C=CCNC(=S)Nc1ncc(C)s1 3210888 RKVRGGONMMJMAB-UHFFFAOYSA-N 213.331 1.924 30 40 BDEB C=CCN1CN(C(C)(C)C)CNC1=S 22634131 SGPQDZXHPQSWLS-UHFFFAOYSA-N 213.350 1.378 30 40 BDEB N#C[C@@H](C(=O)C[n+]1ccccc1)c1ccccc1 28114515 KNCJEVMFZORHIJ-CQSZACIVSA-N 237.282 1.851 30 40 BDEB N#Cc1cccc(CN2CC(n3nccn3)C2)c1 1850669854 RPRAZORPPVIUMN-UHFFFAOYSA-N 239.282 1.207 30 40 BDEB CC[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)O 35096206 NKWKAKADUOMCSY-SNVBAGLBSA-N 232.239 1.151 30 40 BDEB N#Cc1cccc(NC(=O)NC2CCOCC2)c1 62159890 VVPXHEJUYFEPNR-UHFFFAOYSA-N 245.282 1.859 30 40 BDEB C[C@H](CC#N)N(C)C(=O)[C@H]1Cc2ccccc2O1 63094021 WQRALSHOOCPJBN-ZWNOBZJWSA-N 244.294 1.751 30 40 BDEB N#Cc1ccccc1OCC(=O)N1CCCC1 19474874 AQBUJJWFHPWVEX-UHFFFAOYSA-N 230.267 1.559 30 40 BDEB N/C(=N\O)[C@@H]1c2ccccc2C(=O)N1C1CC1 94992641 AHSMKRRSTWTPLL-JTQLQIEISA-N 231.255 1.092 30 40 BDEB N#Cc1c2c(c(=S)n(CCO)c1N)CCCC2 13625031 NZYXDXXDXINECK-UHFFFAOYSA-N 249.339 1.543 30 40 BDEB C/C(=N/N1CCOCC1)c1cccc(N)c1 60027282 RXONAHLROKOUIM-UVTDQMKNSA-N 219.288 1.325 30 40 BDEB CCOc1ccc([C@H](C#N)N2CCOCC2)cc1 19934574 HYTILDAGYAEXQN-AWEZNQCLSA-N 246.310 1.982 30 40 BDEB C=CCn1cnc2c(C)cccc2c1=O 71905190 PPLYTJGGSPCSEZ-UHFFFAOYSA-N 200.241 1.891 30 40 BDEB C[C@]12CC[C@@H](C/C1=N\N)[C@@]2(C)CCC(=O)O 217615201 WWAVABRYZCOUEX-ZMXWYHAWSA-N 224.304 1.992 30 40 BDEB Cc1ccc(OCC/N=C(/N)NC2CC2)cc1 195529765 ZBNOZPKZCVVJCB-UHFFFAOYSA-N 233.315 1.441 30 40 BDEB COCCCC(=O)Nc1cccc(C#N)c1 19847241 KWWJNIUGCJNJBE-UHFFFAOYSA-N 218.256 1.923 30 40 BDEB N#Cc1ccc(-c2n[nH]c3c2CNCC3)cc1 13565475 KYGPNBGNKWCQKK-UHFFFAOYSA-N 224.267 1.594 30 40 BDEB CCOC(=O)CN=C(SC)SC 2568861 IBHAJSHOFWNLDW-UHFFFAOYSA-N 207.320 1.632 30 40 BDEB C/C(=N\NC(N)=S)[C@H]1C[C@@H]2CC[C@@H]1C2 100059026 CNMKSHVOZNSRQB-USHYMZNDSA-N 211.334 1.632 30 40 BDEB N#Cc1ccc(OCCCn2cncn2)cc1 34674765 BCEXMFSJCDBCBM-UHFFFAOYSA-N 228.255 1.619 30 40 BDEB N#C[C@@H](c1cccc(Cl)c1)N1CCNCC1 19396431 FLHZJVMVTDWPBV-LBPRGKRZSA-N 235.718 1.810 30 40 BDEB in-vitro CC[C@@H](CC#N)NC(=O)Cc1ccc(O)cc1 97140571 HRDFFMCLNLHWCW-NSHDSACASA-N 232.283 1.743 30 40 BDEB CC#CCOc1ccc(CC(=O)OC)cc1F 96004660 NABDSQAKROKDHS-UHFFFAOYSA-N 236.242 1.943 30 40 BDEB C=C(Cl)CN(C1CC1)[C@H](C)C(=O)OC 71910296 SJNPBEWLYVNLLJ-MRVPVSSYSA-N 217.696 1.765 30 40 BDEB CCOc1ccc([C@@H]2CNC[C@H]2C#N)cc1 409422275 DMLKHJRPBMCSBK-YPMHNXCESA-N 216.284 1.912 30 40 BDEB C[C@H](NC(=O)[C@@H]1CCCN1)c1cccc(C#N)c1 72542862 GANNZYYVIAHRFI-GWCFXTLKSA-N 243.310 1.487 30 40 BDEB N#Cc1cccc(CN[C@@H]2CCCC[C@H]2O)c1 37749346 YRJMKLQUOYALNS-ZIAGYGMSSA-N 230.311 1.951 30 40 BDEB N#Cc1ncccc1N1CCSCC1 129854812 VDNGEGPRUHHAGC-UHFFFAOYSA-N 205.286 1.506 30 40 BDEB CCOc1ccc([C@@H]2C[C@H]2N=C(NC)NC)cc1 195549114 DZSUJTPBHSYQEC-QWHCGFSZSA-N 247.342 1.736 30 40 BDEB C=CCOc1c(C(=O)O)cc(F)cc1[N+](=O)[O-] 225278433 YOADQGNIKRMJCG-UHFFFAOYSA-N 241.174 1.997 30 40 BDEB C[C@@H]1[C@H](CO)CCCN1c1cc(C#N)ccn1 516913932 HGSQOWZSGDPAOM-PWSUYJOCSA-N 231.299 1.550 30 40 BDEB N/C(=N\C1CCCC1)Nc1ccc([N+](=O)[O-])cn1 225233376 WWROUHVMQPDPPD-UHFFFAOYSA-N 249.274 1.659 30 40 BDEB CC(C)c1nn(C)cc1CN(C)[C@H](C)C#N 97371948 PYLBRYJZEMEMKN-SNVBAGLBSA-N 220.320 1.887 30 40 BDEB C=C(C)CSc1nnnn1Cc1ccco1 40485085 JVNOBGYZMQWPNH-UHFFFAOYSA-N 236.300 1.983 30 40 BDEB C[C@H]1CN(C(=O)Nc2cccc(C#N)c2)CCO1 40526263 HMZGNGZTGMDIHA-JTQLQIEISA-N 245.282 1.811 30 40 BDEB C=C(C)CN(CC(N)=O)Cc1ccccc1 71900607 XWAPYUSROFBSTH-UHFFFAOYSA-N 218.300 1.550 30 40 BDEB CCOc1ccc(/C=N\n2cncn2)cc1O 1880860 OHTKWJKKGUITEJ-MLPAPPSSSA-N 232.243 1.265 30 40 BDEB C[C@@]12CN(NC=O)[C@]3(C#N)C[C@@H]1CC[C@]23C 101041475 SIAMOYDZPWGQIM-QCNOEVLYSA-N 219.288 1.052 30 40 BDEB CN(CC(=O)NCCC#N)CC1CCCCC1 44715064 SLVRTEDNRKTRSC-UHFFFAOYSA-N 237.347 1.528 30 40 BDEB CC(C)=C[C@@H]1[C@@H](C(=O)/N=C2/N=C(O)CN2)C1(C)C 58191403 RESBPZBUARXFPS-SCZZXKLOSA-N 249.314 1.667 30 40 BDEB Cc1nc(C#N)c(NC[C@@H]2CCCO2)o1 27020733 JNYBZNALOVCENJ-QMMMGPOBSA-N 207.233 1.446 30 40 BDEB Fc1cccc(/C=N/n2cnnc2S)c1 7012931 WDUXYVRLDHKZDL-LFYBBSHMSA-N 222.248 1.588 30 40 BDEB CN(C(=O)[C@@H]1CCCOC1)c1ncccc1C#N 97085599 HVLKHRCTLXZATK-LLVKDONJSA-N 245.282 1.343 30 40 BDEB CN/C(N)=N/Cc1c(O)ccc2c1CCCC2 95961832 NDUPLRSUAWZZIN-UHFFFAOYSA-N 233.315 1.305 30 40 BDEB C[C@H]1CN(C)CCN1Cc1cc(C#N)ccc1F 89939263 QTHVWFGPVDSLSK-NSHDSACASA-N 247.317 1.833 30 40 BDEB C=C(Cl)Cn1c(C(=O)OCC)csc1=O 128071361 DTGSFIJWJAGRIK-UHFFFAOYSA-N 247.703 1.839 30 40 BDEB CCN(Cc1ccc(C#N)cc1)C(=O)[C@H](C)N 79420533 KYESCBCSOIPVPX-JTQLQIEISA-N 231.299 1.254 30 40 BDEB C=CCNc1nn(-c2ccccc2)nc1C#N 256047087 KGUICSBTHZIXMX-UHFFFAOYSA-N 225.255 1.737 30 40 BDEB COc1ccc(/C(=N/O)C(C)(C)O)cc1 100338120 CGEZMFBKMHEEFA-BENRWUELSA-N 209.245 1.644 30 40 BDEB CCOC(=O)CC/C(=N/O)c1cccnc1 100340221 GKSBRLHWUSPCQF-RAXLEYEMSA-N 222.244 1.603 30 40 BDEB in-vitro O/N=C1/CCCCCC[C@@H]1Sc1nn[nH]n1 6185593 TVOCLEIASWIVJE-VQLBTBKJSA-N 241.320 1.845 30 40 BDEB O=C(C[n+]1ccccc1)Nc1c(F)cccc1F 2557785 YKWZSALJTCPGAK-UHFFFAOYSA-O 249.240 1.891 30 40 BDEB C#CCNCc1nc2cc(Cl)ccc2c(=O)[nH]1 18940294 MFFXVZYLQRUNJG-UHFFFAOYSA-N 247.685 1.299 30 40 BDEB C=CCNC[C@@H](O)Cn1ccc2ccccc21 3127606 JXOQSVHPAGFMHY-CYBMUJFWSA-N 230.311 1.778 30 40 BDEB O=C1C=CC(=O)C1/N=N/c1ccccc1 104256600 GENPENPDONXCTN-OUKQBFOZSA-N 200.197 1.847 30 40 BDEB C[C@@]1(CO)CCC[C@@H]1Nc1ccc(C#N)cn1 96427239 ZJJMFNZDTADEEE-AAEUAGOBSA-N 231.299 1.916 30 40 BDEB C#C[C@H](C)OC(=O)c1cc(-n2cccn2)ccn1 96442456 DMUQWPIFQQQRNN-JTQLQIEISA-N 241.250 1.446 30 40 BDEB N#Cc1cccc(CSCC(=O)O)c1 20284364 ZUTJBZUVXGLAJA-UHFFFAOYSA-N 207.254 1.876 30 40 BDEB CC(C)(C)OC(=O)N[C@H](C=O)C[C@@H]1CCCO1 1554770412 WCXIEBYEAQBJHE-UWVGGRQHSA-N 243.303 1.648 30 40 BDEB C=CCN/C(=N/CC)N1CCC(C)CC1 195530268 QHGKTYDCCUCJQQ-UHFFFAOYSA-N 209.337 1.870 30 40 BDEB C[C@@]12CC[C@H](C/C1=N\N)[C@@]2(C)CCC(=O)O 225603853 WWAVABRYZCOUEX-MVWPISRISA-N 224.304 1.992 30 40 BDEB C#C[C@@H](C)OC(=O)c1ccc(F)c(NC(C)=O)c1 96420436 UVJCKNKPYLHIFL-MRVPVSSYSA-N 249.241 1.963 30 40 BDEB N#Cc1cnn(C/C=C/C(=O)N2CCCCC2)c1 96528710 RMIXHQZRTABDIU-SNAWJCMRSA-N 244.298 1.323 30 40 BDEB CCNC(=N[C@H]1[C@@H]2c3ccccc3C[C@H]21)NCC 253369598 FKKAHUXGKZGAKX-MGPQQGTHSA-N 243.354 1.900 30 40 BDEB C#CCNC(=O)N1CCc2sccc2C1 22390692 FIHGTRXAGHGDFH-UHFFFAOYSA-N 220.297 1.449 30 40 BDEB C/C=C\[C@H](C#N)Nc1ccccc1C(N)=O 5124672 QRPUZJMXWIPHOG-JHYPKJRRSA-N 215.256 1.666 30 40 BDEB COc1ccccc1N1CCN(C[C@H]2CO2)CC1 19471953 OCXUZXFYKMTQNS-LBPRGKRZSA-N 248.326 1.216 30 40 BDEB Cc1c(/C(N)=N/O)c2ccccc2n1C 26895481 JELVJVCHSUYRQV-UHFFFAOYSA-N 203.245 1.581 30 40 BDEB CSC(=N)N/N=C/c1ccccc1[N+](=O)[O-] 4040018 RLAKAGUXGQGJSG-IZZDOVSWSA-N 238.272 1.816 30 40 BDEB Cc1ccc(NC(=O)C/C(N)=N/O)cc1Cl 13656646 QAYBBLNEYRUEHH-UHFFFAOYSA-N 241.678 1.723 30 40 BDEB in-vitro C[C@@H]1CN(Cc2ccccc2C#N)CCO1 19426495 WOKSLUKXNBAJJQ-LLVKDONJSA-N 216.284 1.779 30 40 BDEB CC#CCSc1nnc(C(F)F)n1C 96008368 GKUMTOGUYAQCQL-UHFFFAOYSA-N 217.244 1.868 30 40 BDEB O=C1CN(/N=C/C2CCCCC2)C(=O)N1 8216808 NNDFWGYVHOOSNY-IZZDOVSWSA-N 209.249 1.104 30 40 BDEB Cc1cc(/C=N/O)cnc1Br 72221906 CYBHWCOWVVBJGO-ONNFQVAWSA-N 215.050 1.961 30 40 BDEB N#Cc1ccsc1NC(=O)CCn1ccnc1 9647966 YTLIDGDEBBHCBL-UHFFFAOYSA-N 246.295 1.845 30 40 BDEB O=C(O)c1nn(-c2ccccc2)cc1/C=N/O 72238882 YSKAIIDEXQRXBY-WUXMJOGZSA-N 231.211 1.379 30 40 BDEB O=C(NO)c1ccc(Cl)cc1[N+](=O)[O-] 34937165 KLHWGRPZCXINHN-UHFFFAOYSA-N 216.580 1.367 30 40 BDEB CCS(=O)(=O)[C@@H](C)/C(=N/O)C1CC1 96524547 FXIBYYPDHUKCKM-IOWVCKTOSA-N 205.279 1.050 30 40 BDEB COC(=O)c1c[nH]c2cc(C#N)cnc12 37593648 FYLPAWBXUUVQKY-UHFFFAOYSA-N 201.185 1.221 30 40 BDEB in-vitro C=CCN(CC(=O)O)C(=O)c1sccc1C 86137975 GQECTYXZCSMVCG-UHFFFAOYSA-N 239.296 1.769 30 40 BDEB O=C1NCCC/C1=N/Nc1ccccc1 12341820 YQCAVNMBDOXHCX-UVTDQMKNSA-N 203.245 1.365 30 40 BDEB COc1ccccc1[C@H](C#N)N1CCO[C@H](C)C1 41097126 WYTIIKVHAWXCFW-YPMHNXCESA-N 246.310 1.981 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1ccccc1Cl 100947320 VABLOMCQMPAAPU-QMMMGPOBSA-N 237.642 1.835 30 40 BDEB C=CCN1C(=O)/C(=N\O)c2cc(C)ccc21 101252251 QTIZOMOMTHOHFT-QBFSEMIESA-N 216.240 1.706 30 40 BDEB N#CC1(C#N)[C@H]2C3CC4[C@H]2[C@@H]4[C@H]3C1(C#N)C#N 100661194 GLTWQRWKUMNHFV-CMCWOASPSA-N 220.235 1.195 30 40 BDEB COc1cc(C#N)cc(NC(C)=O)c1O 85412488 WBXCOTRWZLYLLS-UHFFFAOYSA-N 206.201 1.231 30 40 BDEB C[C@H](O)[C@H]1CCCN(C[C@H](C#N)CCC#N)C1 89931781 VMDBIQVSEBIATQ-AVGNSLFASA-N 235.331 1.523 30 40 BDEB C[C@H]1CCCN(CC(=O)N[C@@](C)(C#N)C2CC2)C1 7016213 NRNMEMRVIBJUGY-FZMZJTMJSA-N 249.358 1.527 30 40 BDEB N#Cc1ccc(O)c(NC(=O)[C@H]2CCOC2)c1 96450039 KXYKYQMBMDORKR-VIFPVBQESA-N 232.239 1.239 30 40 BDEB CC[C@@H](CC#N)NC(=O)CCc1ccncc1 95941078 YKGLGHHOKUTECI-LBPRGKRZSA-N 231.299 1.823 30 40 BDEB Cc1cc(/N=C/c2ccccc2)c(=O)[nH]n1 5387213 IXDKRDCKVHUETI-MDWZMJQESA-N 213.240 1.829 30 40 BDEB C=CCN(CC=C)/N=N/c1[nH]cnc1C(N)=O 1605880 IPHZJMAEBGGXBQ-CCEZHUSRSA-N 234.263 1.181 30 40 BDEB CNC(=O)O/N=C/c1ccc([N+](=O)[O-])cc1 1719947 HDZYVDFFPHNXTD-IZZDOVSWSA-N 223.188 1.285 30 40 BDEB CN1CCC(=NNc2ccc(C(=O)O)cc2)CC1 5416730 MAZADVBMKKRQAY-UHFFFAOYSA-N 247.298 1.878 30 40 BDEB CC(C)NS(=O)(=O)c1ccc(C#N)cc1 7305938 XSLGWWJRQODFSY-UHFFFAOYSA-N 224.285 1.245 30 40 BDEB Cc1nc2c(c(N)nn2C)c(C#N)c1C 78549749 YGCZJZVWGZHHIW-UHFFFAOYSA-N 201.233 1.039 30 40 BDEB CC(=O)C[C@@]1(O)C(=O)C(C)=C(C)C=C1C 1681510 LWDKZIUHNIJHQX-LBPRGKRZSA-N 208.257 1.562 30 40 BDEB C[C@@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1N(C)C 78895407 PBAZQYHMPWTVOE-GHMZBOCLSA-N 235.331 1.089 30 40 BDEB N#CCn1ncnc1-c1cccc(C#N)c1 79012893 AVCXTOPXMBVHEQ-UHFFFAOYSA-N 209.212 1.340 30 40 BDEB C=CCNC(=O)CN(C)C1CCCCCC1 53847160 ODMZIAKSTRXCQO-UHFFFAOYSA-N 224.348 1.943 30 40 BDEB N#Cc1ccc(N2CCC(=O)CC2)cc1 19867353 RJWQDPGTDSRETR-UHFFFAOYSA-N 200.241 1.728 30 40 BDEB in-vitro CS(=O)(=O)OC[C@@H]1Cc2ccccc21 71790400 WTSWKCRVIXHSSH-VIFPVBQESA-N 212.270 1.303 30 40 BDEB in-vitro N#Cc1cc(F)ccc1N1CCC[C@@H](O)C1 82516585 FXAWEFKXNWIMFA-LLVKDONJSA-N 220.247 1.658 30 40 BDEB in-vitro COC(=O)C#Cc1cnn(C(C)C)c1C 72339669 TYPXYCJCVXFOES-UHFFFAOYSA-N 206.245 1.297 30 40 BDEB COc1ccc(F)cc1Cn1cnc(C#N)n1 14143912 DPLXKINDFFJBKZ-UHFFFAOYSA-N 232.218 1.346 30 40 BDEB C#CCOc1c([N+](=O)[O-])cccc1[N+](=O)[O-] 98175232 WGGCLDFAZWKSAQ-UHFFFAOYSA-N 222.156 1.515 30 40 BDEB N#Cc1cnn2cc(Br)ccc12 260329536 FKSZEAJOSLCWQJ-UHFFFAOYSA-N 222.045 1.968 30 40 BDEB O=C1Nc2ccccc2/C1=N/NC(=S)S 5731678 MCZKQKMWMYZWGA-UHFFFAOYSA-N 237.309 1.147 30 40 BDEB CC[C@](C)(C#N)NC(=O)c1ccc2c(c1)OCO2 40358248 BYAJYXYDNWQVLG-CYBMUJFWSA-N 246.266 1.837 30 40 BDEB N#Cc1ccc(/N=C2/NC(=O)CS2)cc1 2798551 FNKNVQWZXYUYGU-UHFFFAOYSA-N 217.253 1.409 30 40 BDEB Cn1c(SCC#N)nc2ccsc2c1=O 26098801 DDUYNCZVRJPEBO-UHFFFAOYSA-N 237.309 1.611 30 40 BDEB C#CC1(OC(=O)OC)Cc2ccccc2C1 26522682 FPSXEUMMBSZXAI-UHFFFAOYSA-N 216.236 1.940 30 40 BDEB CCCCNC(=O)[C@H]1CC[C@H](C)N(CC#N)C1 58363849 ADPGTEMPIBHIAM-RYUDHWBXSA-N 237.347 1.527 30 40 BDEB C/N=C(/NC)NC[C@H](Nc1ccccc1)C(C)C 65520179 LINOTVFKSLZXTF-ZDUSSCGKSA-N 248.374 1.918 30 40 BDEB C=CCNC(=O)Cn1ccc2ccccc21 4676447 JCORKKLQSQEBJL-UHFFFAOYSA-N 214.268 1.944 30 40 BDEB CC(C)(NC(=O)c1cccc(CC#N)c1)C(=O)O 95969796 GAZWFEYBPRQIQU-UHFFFAOYSA-N 246.266 1.346 30 40 BDEB C[C@H]1CCCC[C@@H]1OCC/N=C(\N)N(C)C 170904114 BTNKPRZCIBGUJB-QWRGUYRKSA-N 227.352 1.458 30 40 BDEB CCn1cc(C#N)c(Br)n1 218295964 ALYRGASJZMHYSC-UHFFFAOYSA-N 200.039 1.537 30 40 BDEB Cc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(C)(=O)=O)cc1 225662827 ITKJPFLNWMFZBT-IJLUTSLNSA-N 238.308 1.321 30 40 BDEB C=CCSc1nc(C)c(C#N)c(N)n1 225890942 QSXSEHYZBWPHEF-UHFFFAOYSA-N 206.274 1.517 30 40 BDEB CC1(C)CC(=O)c2cc(C#N)c(=O)[nH]c2C1 96300814 XRYRWQJSUJBOAB-UHFFFAOYSA-N 216.240 1.402 30 40 BDEB COC(=O)CCc1ccc(OC[C@H]2CO2)cc1 39377354 BDCUIFGTTIEBLT-LBPRGKRZSA-N 236.267 1.570 30 40 BDEB in-vitro CC/C(=N/N(C)C)C(=O)OC(C)(C)C 5663791 BRWIGGJHYMGEFO-FLIBITNWSA-N 200.282 1.656 30 40 BDEB COC(=O)/N=C(/C)NOCc1ccccc1 16922875 BMKATZRICATDFH-UHFFFAOYSA-N 222.244 1.893 30 40 BDEB C=CC/N=C(\SC)N1CCOCC1 100578031 MVNBZXVLUGIPRJ-KTKRTIGZSA-N 200.307 1.224 30 40 BDEB CCN1CCN(Cc2cc(C#N)ccc2F)CC1 19431013 ZMMZDTUDJLOKNN-UHFFFAOYSA-N 247.317 1.835 30 40 BDEB CO/N=C\CC(=O)Nc1ccc(F)cc1 100377979 QKEGANLGAJLDOT-GHXNOFRVSA-N 210.208 1.787 30 40 BDEB N#CCCNC(=O)CN1CCC[C@H]2CCCC[C@@H]21 40473964 TXDDMPNPIMTGPM-OLZOCXBDSA-N 249.358 1.671 30 40 BDEB COc1ccc([N+](=O)[O-])cc1NN=C(C#N)C#N 46484 MQXCHFGIODALHC-UHFFFAOYSA-N 245.198 1.418 30 40 BDEB C=CCNC(=S)NN1[C@H](C)CCC[C@H]1C 6266036 XHRMBJJORMQSQF-NXEZZACHSA-N 227.377 1.814 30 40 BDEB Cc1ccc(F)c(C(=O)/C=C(\O)C(=O)O)c1 106679578 ZIPRXPPGVTZCCS-YHYXMXQVSA-N 224.187 1.843 30 40 BDEB N#C[C@H](C(=O)C1CCCCC1)C(N)=S 36636011 DKHVKRAXKBRIAJ-MRVPVSSYSA-N 210.302 1.562 30 40 BDEB C=CCN1Cc2cccc(OC)c2O[C@H](C)C1=O 64542498 FMXZVXIASGVSDC-SNVBAGLBSA-N 247.294 1.991 30 40 BDEB NC(N)=N/N=C\c1cccc(Cl)c1Cl 6057425 WLTSTDGGFCQWTK-PQMHYQBVSA-N 231.086 1.601 30 40 BDEB C=C(C)[C@H]1CC[C@@](C)(NCCO)/C(=N/O)C1 4475269 BVVVQIVXMMNBRM-DRCWCDPKSA-N 226.320 1.533 30 40 BDEB COc1cc2c(cc1OC)C(=O)/C(=N\O)C2 17118487 AXBBGHFTZOZJHA-WQLSENKSSA-N 221.212 1.273 30 40 BDEB CCc1ccccc1OCC(=O)N[C@@H](C)C#N 89289589 NUOBZTIGNDANQY-JTQLQIEISA-N 232.283 1.656 30 40 BDEB Cc1cc(C)c2cc(/C(N)=N/O)c(=O)[nH]c2c1 22119515 IXYUCXSMPUVKGM-UHFFFAOYSA-N 231.255 1.239 30 40 BDEB C[C@]1(CO)O[C@@H]1CCC#C[Si](C)(C)C 195801444 HBCXMCCENZMPCU-GHMZBOCLSA-N 212.365 1.797 30 40 BDEB CCc1ccccc1NC(=O)/C(=N/O)C(C)=O 17996102 NKGHUXASFPRBKC-SDNWHVSQSA-N 234.255 1.607 30 40 BDEB [N-]=[N+]=NCCCCC(=O)ON1C(=O)CCC1=O 100168590 PJHPYOOVTLZAOG-UHFFFAOYSA-N 240.219 1.074 30 40 BDEB C=CCNC(=O)COc1ccc(C)c(C)c1 1808072 WSAYUDGIISLHNU-UHFFFAOYSA-N 219.284 1.984 30 40 BDEB CC(C)(C#N)C(=O)N=c1[nH]c2ccccc2[nH]1 42091783 OYFCSLAIZGDOLD-UHFFFAOYSA-N 228.255 1.473 30 40 BDEB Cc1nnsc1C(=O)Oc1ccc(C#N)cc1 8673485 CMDOJNKTMDCULX-UHFFFAOYSA-N 245.263 1.937 30 40 BDEB CCCCCCCCCNC(=O)C(=O)NCC 105651218 QZPWFLUSXWDTRP-UHFFFAOYSA-N 242.363 1.989 30 40 BDEB N#CCN1CCC[C@H]1C(=O)Nc1ccccc1 72277279 IHSGEWIMPIZFCA-LBPRGKRZSA-N 229.283 1.613 30 40 BDEB C=CCCCN[C@H]1CCCC[C@@H]1C(N)=O 97103582 RWOBILCJWKXNDD-QWRGUYRKSA-N 210.321 1.586 30 40 BDEB CCN(Cc1ccccc1C#N)C(=O)[C@H](C)N 37823064 GJMNUELOTJEBRW-JTQLQIEISA-N 231.299 1.254 30 40 BDEB CNc1ncc(Br)cc1C#N 74370413 VROAGYOFFQMNNV-UHFFFAOYSA-N 212.050 1.757 30 40 BDEB COCCn1c(C#N)cc(N)c1OC(C)(C)C 225875651 QEWICTMNSBWRAW-UHFFFAOYSA-N 237.303 1.766 30 40 BDEB C=CCNc1ccc(C(=O)NCCOC)cc1N 225409029 SZBNWNMMXILTLG-UHFFFAOYSA-N 249.314 1.243 30 40 BDEB N#Cc1ccc(-c2nn3cnnc3s2)cc1 41126822 XBNPURRHDFTJKN-UHFFFAOYSA-N 227.252 1.724 30 40 BDEB CN/C(N)=N/CC1(c2ccc(F)cc2)CC1 95958193 IHHXPJIJNMAJRX-UHFFFAOYSA-N 221.279 1.391 30 40 BDEB COc1cc(/C=C2/C(=O)ON=C2C)ccc1O 96585064 FTFHLAJKZPLEML-WEVVVXLNSA-N 233.223 1.717 30 40 BDEB C#CCN(Cc1ccco1)C(=O)[C@@H]1CCOC1 62900087 WZRKZDZYRMFIBG-LLVKDONJSA-N 233.267 1.278 30 40 BDEB CC1(C)OB(c2ncccc2C#N)OC1(C)C 169858430 QTLDCKOLCHHZGE-UHFFFAOYSA-N 230.076 1.252 30 40 BDEB NC(=S)N/N=C/c1ccc(N2CCCC2)cc1 1093595 AHMCAMFTTZJPKF-NTEUORMPSA-N 248.355 1.454 30 40 BDEB N#Cc1cc(Br)ncc1[N+](=O)[O-] 306605454 PUQBVHJPXLBQHO-UHFFFAOYSA-N 228.005 1.624 30 40 BDEB C/C(=N\N1CCN(C)CC1)c1ccc(O)cc1 5446211 IQHGZHHMLHQUQT-SDNWHVSQSA-N 233.315 1.364 30 40 BDEB CC(C)NNC(=S)N/N=C/c1ccccc1 59371088 GMFCPWRICDHSBF-XYOKQWHBSA-N 236.344 1.398 30 40 BDEB C=CCNC(=O)[C@@H](C)SC1=NCCS1 32774219 ILBSCHIRPOWOGF-SSDOTTSWSA-N 230.358 1.513 30 40 BDEB Cc1nc(CN(CCC#N)CC2CC2)no1 78993161 RWMSEWMPAYNTNF-UHFFFAOYSA-N 220.276 1.504 30 40 BDEB N#CC1CCN(C[C@H]2CCCCO2)CC1 57907693 LISKQHZEMCXRBS-GFCCVEGCSA-N 208.305 1.791 30 40 BDEB CCCCCCCCCCS(=O)(=O)NN 100075591 AASMROPMBPNNEJ-UHFFFAOYSA-N 236.381 1.920 30 40 BDEB CC(C)(C)OC(=O)N[C@H](CCC#N)C(=O)O 34375151 GFRAZDGVUSPMRH-SSDOTTSWSA-N 228.248 1.268 30 40 BDEB N#Cc1cnn(CCO)c1-c1ccccc1 85224467 MKKHERDEPNGSLZ-UHFFFAOYSA-N 213.240 1.414 30 40 BDEB CCN(CC)/C(N)=N/C[C@H]1CCC=CO1 252503296 VASWNBDAPLOBOB-SNVBAGLBSA-N 211.309 1.336 30 40 BDEB C[C@@H]1CN(Cc2ccccc2)C[C@H]2O[C@@H]12 252506368 WAJZNQCSIZHBAX-RTXFEEFZSA-N 203.285 1.906 30 40 BDEB N#Cc1cccc(NC(=O)N[C@H]2CCNC2)c1 52093236 MGJSZSJWBOEETE-NSHDSACASA-N 230.271 1.042 30 40 BDEB COc1ccc(NC(=O)C(C)(C)C#N)cn1 42105357 ZGLXYAPSXHHQGW-UHFFFAOYSA-N 219.244 1.578 30 40 BDEB CC[C@H](CC#N)NCc1cnn(CC)c1 97140659 WLVNBXDWZGXJFN-LLVKDONJSA-N 206.293 1.685 30 40 BDEB CC1(C)OB(c2cc(C=O)ccn2)OC1(C)C 206044811 LFVSHBKGJGQERY-UHFFFAOYSA-N 233.076 1.193 30 40 BDEB C[C@H]([C@H](O)c1ccccc1)N(C)CC#N 19703360 HNYFAXKSWRDTSJ-PWSUYJOCSA-N 204.273 1.564 30 40 BDEB biogenic Cn1nc(-c2ccccc2)c(/C=N/O)c1O 100271463 CFXGSIYPHVPXOA-KPKJPENVSA-N 217.228 1.601 30 40 BDEB COc1ccc(OC)c([C@@H](/C=N/O)OC)c1 104190139 SOOFYWAERRTYCE-LAPSENCUSA-N 225.244 1.851 30 40 BDEB C=CCNC(=O)CNC1(c2ccccc2F)CC1 97033518 FUUFZAKALLCESM-UHFFFAOYSA-N 248.301 1.707 30 40 BDEB O=C(/C(=N/O)c1ccccc1)N1CCCCC1 96297905 KWWZFTGKXYCQQT-WYMLVPIESA-N 232.283 1.877 30 40 BDEB N#Cc1cc(F)ccc1N1CCC[C@H](C(=O)O)C1 15443580 KTEZCPOWVJAFMP-VIFPVBQESA-N 248.257 1.998 30 40 BDEB Cc1ccc(/C=N/N=C2/NC(=O)[C@H](C)S2)o1 18136671 XYLBGDCXHPNRDG-AUEGDVLESA-N 237.284 1.529 30 40 BDEB CCCCSc1ncc(C#N)c(N)n1 8706726 SUNYCTMOZJKWQA-UHFFFAOYSA-N 208.290 1.823 30 40 BDEB NCC#CCN1CCc2ccccc2C1 75172911 CFYUUPMQILIHDQ-UHFFFAOYSA-N 200.285 1.007 30 40 BDEB Cc1ccc(N2CC(=O)[C@H](C#N)C2)c(C)c1 72206635 YRHCBTIZABKQLO-LLVKDONJSA-N 214.268 1.832 30 40 BDEB COc1cccc([C@@]2(/C=N/O)CCOC2)c1 72233363 LYPUAQJNLBPDRG-FMNNIJNLSA-N 221.256 1.813 30 40 BDEB C#Cc1ccc([C@@H]2C[C@]2(N)C(=O)OC)cc1 242581752 OEJHOECLGURUEW-WCQYABFASA-N 215.252 1.026 30 40 BDEB CN(C)/C=C(/Oc1ccccc1)C(=O)C=O 97447413 VUVZKQQQZILUCX-XYOKQWHBSA-N 219.240 1.236 30 40 BDEB C/C(=N\NC(=S)NC(C)C)c1ccncc1 7040689 UPNHTMWWNDZIJA-NTEUORMPSA-N 236.344 1.678 30 40 BDEB COC(=O)/C(=C\c1ccccc1[N+](=O)[O-])C(C)=O 285079 APKKCRAKPMSAEI-YFHOEESVSA-N 249.222 1.740 30 40 BDEB in-vitro CCOC(=O)[C@@]1(C#N)C(C#N)(C#N)C1(CC)CC 1643327 LXMFDDLRYDCCOL-CYBMUJFWSA-N 245.282 1.913 30 40 BDEB Cn1c(SCC#N)nnc1-c1ccncc1 3531891 FLOBEVIKFFXTPK-UHFFFAOYSA-N 231.284 1.493 30 40 BDEB N#Cc1ccc(-c2nc3c(N)ncnc3[nH]2)cc1 4773428 KTRUTMJMBDYQPP-UHFFFAOYSA-N 236.238 1.474 30 40 BDEB N#Cc1cccc(OCCN2CCC[C@H](O)C2)c1 42337745 RSMCHKIPAOAZOK-ZDUSSCGKSA-N 246.310 1.394 30 40 BDEB COc1ccc(/N=N/[C@H](C#N)C(N)=O)cc1 100405395 QUCGQRBUSSFDHR-MAEIDHKBSA-N 218.216 1.156 30 40 BDEB CC1=C/C(=N\c2ccc(O)cc2)C(N)=CC1=O 101002692 ABMNTQQGPYSROU-NTCAYCPXSA-N 228.251 1.836 30 40 BDEB COCC(=O)Nc1sc(C)c(C)c1C#N 27927972 ZJUWNUYFGLSIES-UHFFFAOYSA-N 224.285 1.822 30 40 BDEB C=CCOC[C@H]1CCC[C@@]12CNCCO2 306143355 XZZPFMIDLBAUOW-VXGBXAGGSA-N 211.305 1.348 30 40 BDEB CC(C)N(CC(=O)O)Cc1ccc(C#N)cc1 37994856 AGEUCKSRCVKCKP-UHFFFAOYSA-N 232.283 1.853 30 40 BDEB CCC(=O)OCC(=O)NC1(C#N)CCCCC1 6011149 CZGKGBFRWZQBBV-UHFFFAOYSA-N 238.287 1.282 30 40 BDEB N/C(=N\O)c1ccc(OC(F)F)cc1 34961492 WAYLYMZBISOHNJ-UHFFFAOYSA-N 202.160 1.383 30 40 BDEB COC(=O)[C@@H]1O[C@@]12CCc1ccccc1C2 84324047 BPWPEIAFRGSHIN-WCQYABFASA-N 218.252 1.486 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H](S)C[C@H]1C(=O)O 80407576 CJGXPXFOEKLTEP-RQJHMYQMSA-N 247.316 1.379 30 40 BDEB O=C(C1=COCC1)C(F)(F)Br 32628529 UDLVKGRNMLFELF-UHFFFAOYSA-N 227.004 1.847 30 40 BDEB in-vitro C=CCNC(=O)C(=O)NCCCc1ccccc1 9909226 MSSMAZADYRUEHG-UHFFFAOYSA-N 246.310 1.038 30 40 BDEB N#Cc1sc(=S)n(C[C@@H]2CCCO2)c1N 13547308 ILRJSOXEGLPPBI-LURJTMIESA-N 241.341 1.912 30 40 BDEB C/C(C[C@@]1(O)C(=O)N(C)c2ccccc21)=N\O 13135988 YYHDTQKJGZYRKU-OXBCTQFSSA-N 234.255 1.091 30 40 BDEB O=C1CSC(=S)N1/N=C\c1ccccc1 5340818 JSDMGFHQRBMZJS-WDZFZDKYSA-N 236.321 1.881 30 40 BDEB COC(=O)[C@@H]1CCCN1Cc1cccc(C#N)c1 50048636 OZOAXHUBGGTAFT-ZDUSSCGKSA-N 244.294 1.696 30 40 BDEB Cc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1 304825 YFOCQIRNFSISMK-UHFFFAOYSA-N 249.295 1.033 30 40 BDEB COc1ccc(-c2nnn(CCC#N)n2)cc1 4183743 BIENRSWPGQHFEH-UHFFFAOYSA-N 229.243 1.262 30 40 BDEB O=C(O)/C(Cc1ccc([N+](=O)[O-])cc1)=N/O 7995844 FDYHTQWURRLKGH-CSKARUKUSA-N 224.172 1.052 30 40 BDEB in-vitro COc1ccc(NC(=O)C2(C#N)CC2)cc1 28899349 ZDJFQWYHDJKJMW-UHFFFAOYSA-N 216.240 1.937 30 40 BDEB COC(=O)C(/C=C/C(=O)C(F)(F)F)=C(/C)N 100274052 CAPMVVIFURWOMI-ICWBMWKASA-N 237.177 1.080 30 40 BDEB COc1ccc(S(=O)(=O)OC)cc1 6018366 IQEHSUZNQISVKO-UHFFFAOYSA-N 202.231 1.030 30 40 BDEB N#CCS(=O)(=O)c1ccc(Cl)cc1F 67172794 ZPDMKWKRVBJDGU-UHFFFAOYSA-N 233.651 1.776 30 40 BDEB O=C(O)/C=N/Nc1nncc2ccccc12 72370093 JPYADYJIXPFWLY-WUXMJOGZSA-N 216.200 1.112 30 40 BDEB O=C(O)CCNC1=CC(=O)c2ccccc2C1=O 31750645 UBOBFXKJVLLOBY-UHFFFAOYSA-N 245.234 1.014 30 40 BDEB C=CC/N=C(/SC)N1CCOCC1 32628270 MVNBZXVLUGIPRJ-MDZDMXLPSA-N 200.307 1.224 30 40 BDEB CNc1ccc(N2CCN(C)CC2)c(C#N)c1 226280100 JFRLKVCKGXJHFO-UHFFFAOYSA-N 230.315 1.352 30 40 BDEB Cc1nsc(N2CC(CF)C2)c1C#N 334577553 GCMYDAVTDLJVNL-UHFFFAOYSA-N 211.265 1.729 30 40 BDEB COc1cc(C#C[C@H](C)O)cc(OC)c1 95631984 XBWOMCMIGQEPSO-VIFPVBQESA-N 206.241 1.436 30 40 BDEB CCOC(=O)C(=O)CC(=O)/C=C/c1ccccc1 100021701 ZYTPZSVMXSYIFE-CMDGGOBGSA-N 246.262 1.791 30 40 BDEB COCC1=C(C)C[C@H](CC(=O)OC)C1=O 5757420 DOBFNNRWIBZGFH-MRVPVSSYSA-N 212.245 1.101 30 40 BDEB O=S1(=O)CC[C@H](/N=C/c2ccccc2F)C1 16742193 RWHHZBDDRPUFNB-JLATVTFTSA-N 241.287 1.432 30 40 BDEB CCCn1ccc(B2OC(C)(C)C(C)(C)O2)n1 169956581 FPZKWHWWOXDDSR-UHFFFAOYSA-N 236.124 1.592 30 40 BDEB C/N=C(\N)SCC(=O)N1CCCCCCC1 29497585 WEAIANPMJVPYLM-UHFFFAOYSA-N 243.376 1.457 30 40 BDEB CC1=NNC(=O)[C@H]1[C@H](c1ccco1)C(C#N)C#N 100703265 OMHMIRFZCTWHGZ-MNOVXSKESA-N 242.238 1.148 30 40 BDEB Cn1cc(C(=O)OCC(C)(C)C#N)cn1 97081017 NCFYWYJNBQTJRG-UHFFFAOYSA-N 207.233 1.127 30 40 BDEB N#Cc1ccc(Nc2nccc(C(=O)O)n2)cc1 76818174 LTAPRASFDZZNLW-UHFFFAOYSA-N 240.222 1.790 30 40 BDEB C[C@@]12CC[C@@H](O1)[C@H]1C[N+](C)(CCC#N)C[C@@H]12 4803948 IZORIPWHIMIGJJ-HXMBFPRCSA-N 221.324 1.544 30 40 BDEB CC(=O)C/C(C)=N/CC/N=C(\C)CC(C)=O 100931139 PZRFMNQRPVQCIT-UTLPMFLDSA-N 224.304 1.866 30 40 BDEB N#Cc1cccc(S(=O)(=O)Nc2cnoc2)c1 60393568 PWEHNNCZUKKIOW-UHFFFAOYSA-N 249.251 1.347 30 40 BDEB N#Cc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 19867401 DQSKBVFZTSKDID-LLVKDONJSA-N 229.283 1.260 30 40 BDEB C=CCNC(=O)[C@H]1CCCCN1C(=O)CC 95954169 QUMPYLUPRJJRNU-SNVBAGLBSA-N 224.304 1.080 30 40 BDEB CC(C)COc1cncc(N(C)CCC#N)n1 89856416 BQRPLRGPNSMEDI-UHFFFAOYSA-N 234.303 1.861 30 40 BDEB N#Cc1ccccc1OCCC1OCCO1 95733660 FREUSCFLVLLWBQ-UHFFFAOYSA-N 219.240 1.700 30 40 BDEB CNC(=O)[C@H](Nc1cc(C#N)ccn1)C(C)C 343054848 QHRIIRGCGGXRGJ-LLVKDONJSA-N 232.287 1.136 30 40 BDEB COc1ccccc1/C=N/OCC(=O)O 68892536 CUXKUSPWXUYKMB-IZZDOVSWSA-N 209.201 1.130 30 40 BDEB CCONC(=O)[C@@H](C)Oc1cccc(C#N)c1 49346286 PVFFTYMLJJCJDX-SECBINFHSA-N 234.255 1.393 30 40 BDEB C#CCNC(=O)Nc1ccccc1OC 5938977 RPJYQMLCYHPSRI-UHFFFAOYSA-N 204.229 1.450 30 40 BDEB C#CCNC(=O)[C@@H]1Cc2ccc(C)cc2S1 32879874 RHNKGMMFRDPWLN-LBPRGKRZSA-N 231.320 1.761 30 40 BDEB Clc1ccc(N(C[C@H]2CO2)C[C@H]2CO2)cc1 1667567 CEGOCWZGIDQKJH-RYUDHWBXSA-N 239.702 1.944 30 40 BDEB C=CCNC(=S)Nc1nnc(CC)s1 3163421 NAESJFNCNHGNIJ-UHFFFAOYSA-N 228.346 1.573 30 40 BDEB C[C@@H](C#N)OC(=O)c1cc(=O)[nH]c2ccccc12 4829361 WCNJYVFXCKSEDW-QMMMGPOBSA-N 242.234 1.597 30 40 BDEB CCCCNC(=O)COc1ccccc1C#N 3445227 WQYJHQPZNMUEGH-UHFFFAOYSA-N 232.283 1.853 30 40 BDEB N#Cc1ccccc1OCCN1CCC[C@H](O)C1 42371545 BSJWHGPDMBRURF-ZDUSSCGKSA-N 246.310 1.394 30 40 BDEB CC1=NOC(=O)/C1=C\c1ccc2c(c1)OCO2 17176178 YQZOINRTUOVWGH-WTKPLQERSA-N 231.207 1.731 30 40 BDEB Cc1ccc2c(c1)[C@@H](CC#N)C(=O)N2CCN 218798776 DYLKUJHKFHVLGJ-SNVBAGLBSA-N 229.283 1.298 30 40 BDEB COc1cccnc1C1(C#N)CC(=O)C1 1535741692 GXMWQDLXYPCOSI-UHFFFAOYSA-N 202.213 1.214 30 40 BDEB CN(C)/N=C\C=C1/N=C(c2ccccc2)OC1=O 5707044 OWHKJWZRPQQUBC-QUDGVSLASA-N 243.266 1.421 30 40 BDEB O=C1NCCC/C1=N/Nc1ccc(F)cc1 13397832 PUMHCEHOSCFOTP-GDNBJRDFSA-N 221.235 1.504 30 40 BDEB Cc1ccccc1N1CCN(CC#N)CC1 19911460 NVGNESCSTKCRMD-UHFFFAOYSA-N 215.300 1.641 30 40 BDEB Cc1ccc(N/N=C(/C#N)C(N)=S)c(C)c1 100470506 LBIBVRVLWYKSPV-GDNBJRDFSA-N 232.312 1.881 30 40 BDEB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(O)[C@@H]2C(=O)O 28580609 DZXZRKNGUCWZFE-OKTBNZSVSA-N 227.260 1.114 30 40 BDEB CS(=O)(=O)CCCNc1cccc(C#N)c1 63014707 FCGDNOAIVJRGAX-UHFFFAOYSA-N 238.312 1.405 30 40 BDEB C=C(C)[C@@H]1CC[C@](C)(NCCO)/C(=N/O)C1 4475272 BVVVQIVXMMNBRM-QWXOSHMISA-N 226.320 1.533 30 40 BDEB Cc1nn(C)c(C)c1/C=C/C(=O)c1cnn(C)c1 6920989 SOCXCHJJNDUUIV-AATRIKPKSA-N 244.298 1.667 30 40 BDEB CC[C@@](C)(C#N)NC(=O)C[C@H]1CCCO1 84718803 YLGYROMXGDVZCD-KOLCDFICSA-N 210.277 1.364 30 40 BDEB COC(=O)N1CC[C@H](Nc2ccc(C#N)cn2)C1 96429729 DRXBZGQUOFNEAR-JTQLQIEISA-N 246.270 1.206 30 40 BDEB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CCC#N 69366771 QGQOPXUGUQJGBN-WOPDTQHZSA-N 236.315 1.706 30 40 BDEB CN/C(=N\Cc1ccccc1)NC[C@H]1CCCO1 75583166 UERQQGAKOJOLFF-CYBMUJFWSA-N 247.342 1.531 30 40 BDEB CCN(CCC#N)[C@@H](C)C(=O)Nc1ncccn1 81039404 CTYLGGXKDDAKEF-JTQLQIEISA-N 247.302 1.039 30 40 BDEB N#Cc1cc(F)ccc1CSC(=N)N 82087345 ULHZZAJBWJGTPC-UHFFFAOYSA-N 209.249 1.824 30 40 BDEB C#CCNC(=O)N1CC(Cc2cccc(C)c2)C1 83991194 AWSPWYUINQZOCW-UHFFFAOYSA-N 242.322 1.812 30 40 BDEB CCOc1ccc(C#CCN(C)C)cc1 95632080 UWSOUFUXPUOKAU-UHFFFAOYSA-N 203.285 1.998 30 40 BDEB COc1cc(C#CCN(C)C)cc(OC)c1 95631989 KEVYZXQKHCXASJ-UHFFFAOYSA-N 219.284 1.617 30 40 BDEB C=CCCS(=O)(=O)N(C(C)C)C1CC1 95420574 PLBPODYNMHDJHV-UHFFFAOYSA-N 217.334 1.765 30 40 BDEB CN(C)/C(=C/C=[N+](C)C)c1ccccc1 16162992 ANAATXNQTYEYFW-UHFFFAOYSA-N 203.309 1.932 30 40 BDEB C=CCCC(=O)N1CC[C@@H](Oc2ccncn2)C1 575606334 NWTSYBJVGFHBLL-LLVKDONJSA-N 247.298 1.423 30 40 BDEB C#CCN(C)CCOc1ccccc1OC 52452062 AMSCWRMGRPOTJY-UHFFFAOYSA-N 219.284 1.639 30 40 BDEB Cc1ccc(OC[C@@H]2CO[S@](=O)O2)cc1 4954173 SGQZGWZFULSXTC-MEBBXXQBSA-N 228.269 1.368 30 40 BDEB N/N=C1/c2cc(N)ccc2-c2cc(N)ccc21 8627713 RAKUGONLHQAHRC-GHRIWEEISA-N 224.267 1.543 30 40 BDEB N#Cc1cccc(NCC(=O)NC2CC2)c1 9338670 RDQGNHZEGFQTON-UHFFFAOYSA-N 215.256 1.249 30 40 BDEB C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC 82048424 APXWRHACXBILLH-MRVPVSSYSA-N 229.276 1.629 30 40 BDEB in-vitro COc1cc(CC#N)c([N+](=O)[O-])c(OC)c1 95829561 STAGKOATYXUYMV-UHFFFAOYSA-N 222.200 1.678 30 40 BDEB in-vitro CCOC[C@@]1(C#N)CC[C@H](S(=O)(=O)CC)C1 217945519 HNMVXSGKNXRPBI-QWRGUYRKSA-N 245.344 1.520 30 40 BDEB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CO1 72207780 LDZCTYGMFKYVKW-RKDXNWHRSA-N 213.277 1.785 30 40 BDEB C=CCCN1C(=O)N[C@H](CCSC)C1=O 77238374 HEKXXWDYUWUOPL-MRVPVSSYSA-N 228.317 1.236 30 40 BDEB COC(=O)[C@@]1(C)O[C@@]12CCc1ccccc12 85657736 UNIQAXMWYOMREA-CHWSQXEVSA-N 218.252 1.790 30 40 BDEB COC(=O)C#CCOc1cccc([N+](=O)[O-])c1 953032457 TZCIEQVADKNJTO-UHFFFAOYSA-N 235.195 1.150 30 40 BDEB C=CCCN[C@@H](Cc1ccccc1)C(=O)O 1588459939 KWRJTUBRPDGNEX-LBPRGKRZSA-N 219.284 1.848 30 40 BDEB CC/N=C(/NCC)NCCc1ccccn1 97199644 YYCQOSQEHWCDTP-UHFFFAOYSA-N 220.320 1.199 30 40 BDEB C=CCn1ccn(C2CCCC2)c(=O)c1=O 1888834213 YRVIAFRMCSKSED-UHFFFAOYSA-N 220.272 1.311 30 40 BDEB C/C(=N\O)c1ccc(OC[C@@H](C)O)cc1O 5532433 NATRJXKKFIHPAW-MEEZGBQKSA-N 225.244 1.350 30 40 BDEB N#Cc1cccc(NC(=O)N2CC[C@H](O)C2)c1 61706577 SLJDETFNJXXLEV-NSHDSACASA-N 231.255 1.157 30 40 BDEB C#CCN1CC[C@H](NC(=O)OC(C)(C)C)C1 106869608 GCSGXKDBGOAZAG-JTQLQIEISA-N 224.304 1.219 30 40 BDEB COC(=O)/C=C\C(=O)c1cc(C)cc(C)c1O 104360323 HUTNDYKPNDNMIF-PLNGDYQASA-N 234.251 1.921 30 40 BDEB CCOC(=O)/C(=N/O)C(=O)c1ccccc1 100206545 XTZATYMLMXUNQW-FMIVXFBMSA-N 221.212 1.263 30 40 BDEB CCc1ccccc1OCC(=O)OC[C@@H]1CO1 3444857 AAIFLAQXSUTJIA-NSHDSACASA-N 236.267 1.570 30 40 BDEB COc1ccc([C@H](CO)N(C)CC#N)cc1 71904371 KNZBNBFBIDGEFE-LBPRGKRZSA-N 220.272 1.184 30 40 BDEB CS(=O)(=O)C[C@H](C#N)C1CCCCC1 217755618 QSKPVBSVRDVCKF-JTQLQIEISA-N 215.318 1.751 30 40 BDEB C=C(C)Cn1cc(C(N)=O)nc1C1CC1 96490256 FPZGWPDUQJQPJQ-UHFFFAOYSA-N 205.261 1.436 30 40 BDEB N/N=C\c1cc(Cl)cc(Cl)c1O 95917762 MFGATNXEAQDBJY-JYOAFUTRSA-N 205.044 1.992 30 40 BDEB N#Cc1ccc(OC[C@H]2CC2(F)F)nc1 96515616 ABIBHPWJKOWAFH-MRVPVSSYSA-N 210.183 1.987 30 40 BDEB O=[N+]([O-])c1ccccc1C(Cl)=NO 256081544 SQHJGNRLAWHRNE-UHFFFAOYSA-N 200.581 1.969 30 40 BDEB N#CC1(c2ccc(N)cc2)CCOCC1 91365846 WKWDRVCOTROABG-UHFFFAOYSA-N 202.257 1.841 30 40 BDEB CCCN1CCCN(c2ncccc2C#N)CC1 95954917 LSQMWEMCZSKHSA-UHFFFAOYSA-N 244.342 1.875 30 40 BDEB O/N=C1/[C@H]2[C@H]3/C(=N/O)[C@@H]4[C@@H]5C[C@H]([C@H]2[C@H]35)[C@@H]14 101482261 SVFZGSIUSSQSRE-KYEHFNCYSA-N 204.229 1.035 30 40 BDEB N#CC[C@](O)(c1ccco1)C(F)(F)F 8981528 CJGDOTCKAOBEIY-ZETCQYMHSA-N 205.135 1.943 30 40 BDEB in-vitro CC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1ccco1 408732317 UKDYEZMKDFUXFI-LLVKDONJSA-N 244.254 1.214 30 40 BDEB C#CCOC(=O)c1ncoc1[C@@H]1CCCO1 75139990 WQVJMTQXZIAJEH-QMMMGPOBSA-N 221.212 1.316 30 40 BDEB N/C(=N\C(=O)c1ccccc1)N1CCCCC1 33728216 BUOBWDITQXTHGK-UHFFFAOYSA-N 231.299 1.627 30 40 BDEB N#Cc1ccc(N2CCC[C@@H](O)C2)cc1 36438656 SNVGETHPJOYMHG-GFCCVEGCSA-N 202.257 1.519 30 40 BDEB Cc1ccc2c(c1)[C@@H](CC#N)C(=O)N2CCO 218798603 AGQHOBONSYPWBQ-SNVBAGLBSA-N 230.267 1.331 30 40 BDEB N#Cc1cc(Br)c(O)nc1O 96032592 RXQOSISJLCVABE-UHFFFAOYSA-N 215.006 1.127 30 40 BDEB COP(=O)(CCCOC[C@@H]1CO1)OC 33889905 IKLXPBDCWTZFQJ-MRVPVSSYSA-N 224.193 1.278 30 40 BDEB N#CCOC(=O)/C=C/c1ccc2c(c1)OCO2 4836424 BOAPOSHANAZCIV-DUXPYHPUSA-N 231.207 1.495 30 40 BDEB N#Cc1c(N)nc(N)nc1Nc1ccccc1 13284067 ZOBQTTFHXHCHHP-UHFFFAOYSA-N 226.243 1.256 30 40 BDEB N/N=C1\c2cc(N)ccc2-c2cc(N)ccc21 4825279 RAKUGONLHQAHRC-LGMDPLHJSA-N 224.267 1.543 30 40 BDEB C[C@@H](Cn1cccn1)NCc1cccc(C#N)c1 35259043 JXXLGBBGPICQPL-LBPRGKRZSA-N 240.310 1.933 30 40 BDEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1NCc1ccco1 100964774 NSLUZWCCCMAJIH-ODKLWGJASA-N 220.272 1.998 30 40 BDEB Cc1cccc(/C=N/Nc2nc(=O)[nH]nc2C)c1 3946857 NCZSLYVOOLZRQW-NTUHNPAUSA-N 243.270 1.228 30 40 BDEB C#CCOc1c(C#N)cccc1OCC 225289820 UKVFHAKTWVCSQD-UHFFFAOYSA-N 201.225 1.969 30 40 BDEB CN(/C(N)=N/CCOC(C)(C)C)C1CC1 195559336 FGMYAHGUGMDJID-UHFFFAOYSA-N 213.325 1.210 30 40 BDEB COC(=O)/C(O)=C/C(=O)c1ccc(F)cc1 100027835 ZJUQNFZUEXNPSA-POHAHGRESA-N 224.187 1.623 30 40 BDEB CN(C)C(=NCCCN1CCCCC1)N(C)C 170908581 BZMKPJMKQHTLRR-UHFFFAOYSA-N 240.395 1.342 30 40 BDEB N#Cc1cc(N2C[C@H]3CCC[C@]3(CO)C2)ccn1 1888844034 CWWLPSUKPXXFBI-BXUZGUMPSA-N 243.310 1.552 30 40 BDEB O=C1C[C@H](c2ccccc2)CC(=N\O)/C1=N\O 100938140 UFWIQFLJKIESDI-ILXWCHDESA-N 232.239 1.794 30 40 BDEB C=CCOC1=C2CC[C@@H](O)[C@@]2(C)CCC1=O 8656103 ZRKHWASNCRZRPX-YPMHNXCESA-N 222.284 1.967 30 40 BDEB CC(=O)C(=CNCc1ccccc1)C(C)=O 100361545 CNAHYYRIOMLQFP-UHFFFAOYSA-N 217.268 1.838 30 40 BDEB Cc1cccn2cc(Cn3cnc(C#N)n3)nc12 12628541 NGIYVBVSLRBEHE-UHFFFAOYSA-N 238.254 1.154 30 40 BDEB CC(=O)Nc1nonc1/N=C\c1ccc(F)cc1 100071395 GQQSPYCEIXGAIF-MLPAPPSSSA-N 248.217 1.918 30 40 BDEB N#Cc1ccc(CN2CCC[C@H](O)C2)c(F)c1 29597219 DQYIHXBVHKZBDC-LBPRGKRZSA-N 234.274 1.654 30 40 BDEB C[C@H]1CN(C)CCN1Cc1ccc(F)cc1C#N 71889225 QJZWBBPIXZJFGR-NSHDSACASA-N 247.317 1.833 30 40 BDEB NCC#Cc1ccc(Br)cc1 82641204 RILNDOLMVPZNPW-UHFFFAOYSA-N 210.074 1.759 30 40 BDEB COc1ccc(S(=O)(=O)OC)cc1C 259354212 YXWDPQTYEDCBOF-UHFFFAOYSA-N 216.258 1.339 30 40 BDEB N#C[C@@H](NC(=O)[C@H]1COc2ccccc21)C1CC1 70988719 WJKMWVIPZPQVSC-NWDGAFQWSA-N 242.278 1.581 30 40 BDEB C/C(=N\N=C(N)N)c1cccc2ccccc12 17014191 SNOJAFDAVAHMHS-CXUHLZMHSA-N 226.283 1.837 30 40 BDEB O[C@@H]1C[C@H]2O[C@H]2[C@H]1COCc1ccccc1 217971655 LPHHAQDOQOLDFK-LOWDOPEQSA-N 220.268 1.351 30 40 BDEB in-vitro CN(C)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 3225813 FFXBEWGMIYXZCO-VZUCSPMQSA-N 243.650 1.849 30 40 BDEB CC(C)CCCN(C)CCCNC(=O)/C=N/O 2899596 SWUUJKQPUILMTP-GXDHUFHOSA-N 243.351 1.321 30 40 BDEB CC[C@H](Oc1ccccc1C)C(=O)NCC#N 79018232 NKXVXBRXRPXMSO-NSHDSACASA-N 232.283 1.792 30 40 BDEB C=C(C)CNC(=S)N/N=C1/C[C@@H]2CC=C[C@H]12 33679083 VZAATXKCIMGLGD-CRLTZBKTSA-N 235.356 1.979 30 40 BDEB N/C(Cc1cccc(C(F)(F)F)c1)=N\O 26514550 QEYLQLHFBVNBCI-UHFFFAOYSA-N 218.178 1.994 30 40 BDEB C#CCN1C(=O)[C@@H]2CC[C@@](C)(C1=O)C2(C)C 100746970 XAPARILERDDUIA-ZANVPECISA-N 219.284 1.431 30 40 BDEB C[C@@H](C1CC1)N(CCC#N)C(=O)N(C)C 96007669 TWHHABRSVPMMNE-VIFPVBQESA-N 209.293 1.682 30 40 BDEB CC(C)(C)NS(=O)(=O)c1ccc(C#N)cc1 7308639 IYZWYJBSBBHSRH-UHFFFAOYSA-N 238.312 1.635 30 40 BDEB C#CCN(Cc1ccco1)C(=O)[C@H]1CCOC1 68739349 WZRKZDZYRMFIBG-NSHDSACASA-N 233.267 1.278 30 40 BDEB Cc1n[nH]c(/N=C(\O)Cc2cccnc2)n1 83748472 DVCOBIUCYNVUJC-UHFFFAOYSA-N 217.232 1.339 30 40 BDEB COC[C@H](C)OC(=O)c1cccc(C#N)c1 73833200 DVOUQELLDYWXTB-VIFPVBQESA-N 219.240 1.750 30 40 BDEB C=CCNC(=O)NCCc1ccccc1 32862603 IUTVHSSXNPRASH-UHFFFAOYSA-N 204.273 1.714 30 40 BDEB COc1ncccc1NC(=O)NC[C@@H](C)C#N 72314054 RKSOJNUQMLSITM-QMMMGPOBSA-N 234.259 1.371 30 40 BDEB N#C/C(=N/O)S(=O)(=O)c1ccc(Cl)cc1 100015899 HJVLCJDWUSCNDF-FLIBITNWSA-N 244.659 1.425 30 40 BDEB N#Cc1ccc(N2CCOCC2)cc1C(=O)O 169805444 JQCQVKNXZJCQNH-UHFFFAOYSA-N 232.239 1.093 30 40 BDEB C/C(=N/NC(=S)N(C)C)c1ccccn1 5648660 ZMZIYBQONAEPNV-WQLSENKSSA-N 222.317 1.242 30 40 BDEB C=C1OC(=O)c2c(O)cc(O)c(C=O)c2[C@@H]1C 13373362 XLKIJHXPWYIGIM-RXMQYKEDSA-N 234.207 1.698 30 40 BDEB biogenic,in-vitro CCOC(=O)CN(CCC#N)Cc1ccccc1 34485763 SEJYFISUUHLFAB-UHFFFAOYSA-N 246.310 1.965 30 40 BDEB in-vitro COC[C@@H](C)NC(=S)N/N=C1\C=C(C)CC1 56696183 PUPRGKRCRPQCQS-BLKPKJALSA-N 241.360 1.582 30 40 BDEB C=CCCN1C(=O)c2ccc(F)cc2C1=O 84638110 YCTZPEOJTMPNIA-UHFFFAOYSA-N 219.215 1.998 30 40 BDEB Cc1onc(-c2ccccc2)c1C(=O)NCC#N 4696148 SSGZUDBUXVAPPD-UHFFFAOYSA-N 241.250 1.903 30 40 BDEB C#CCSc1nnnn1-c1ccccc1OC 6762709 VINJLIRLESUCIT-UHFFFAOYSA-N 246.295 1.396 30 40 BDEB C[C@H](C#N)CNC(=O)/C=C/c1ccccc1 71893487 ZWTWCBIMTVJKKF-WSKFYRRCSA-N 214.268 1.976 30 40 BDEB N#Cc1ccc(Cn2ccccc2=O)cc1 17477364 BTICPZDTDDUUHT-UHFFFAOYSA-N 210.236 1.768 30 40 BDEB C#CCNC(=O)c1cc(F)ccc1Cl 83812652 MNARFBDUDNDVIX-UHFFFAOYSA-N 211.623 1.842 30 40 BDEB N#Cc1c(C(=O)O)nn(-c2ccccc2)c1N 35572003 XYHLZNGGMFETLT-UHFFFAOYSA-N 228.211 1.024 30 40 BDEB N#Cc1ccc(CNC[C@@H]2CCCNC2)cc1 79439219 IXLABWAWHXNGCL-CQSZACIVSA-N 229.327 1.647 30 40 BDEB Cc1[nH]c(=O)c(C#N)c2c1CCCCC2 82381642 JONNLPPUAHXEMS-UHFFFAOYSA-N 202.257 1.824 30 40 BDEB COC(=O)C[N@@+]1(C)CCCC[C@@H]1c1cccnc1 248164429 YYMXZRNCLKLICR-CZUORRHYSA-N 249.334 1.926 30 40 BDEB N#C[C@H]1CNC[C@H]1c1ccc2c(c1)OCO2 259846038 QXIMYRMWGKAGJF-UWVGGRQHSA-N 216.240 1.242 30 40 BDEB Cc1ccc(/N=C/[C@@H](C=O)[N+](=O)[O-])cc1 16291597 JNHRIANOMGFDCN-OTXQMUPVSA-N 206.201 1.542 30 40 BDEB C=CCN1[C@@H]2CCCC[C@H]2OC[C@@]1(C#N)CO 1772820924 WWRNRXYOPCEPFW-JHJVBQTASA-N 236.315 1.070 30 40 BDEB NC(=S)N/N=C\c1c(F)cccc1Cl 12410116 BPQDBWYSKJBEOP-QCDXTXTGSA-N 231.683 1.646 30 40 BDEB COc1cc(Cl)cc(/C=N\O)c1O 5915523 WVUJKHCZTUDPSG-WMZJFQQLSA-N 201.609 1.862 30 40 BDEB N#Cc1cc(Cl)ccc1N1CCNCC1 52856076 IVPNTGSEDGDHOZ-UHFFFAOYSA-N 221.691 1.621 30 40 BDEB N#C[C@@H]1C(=O)CC(=O)C[C@@H]1c1ccccc1 100364990 HDOYKMMLTJTTEK-NEPJUHHUSA-N 213.236 1.842 30 40 BDEB CCN1CCOC1=C1C(=O)CC(C)(C)CC1=O 9288001 CROLWOQOPVGBFG-UHFFFAOYSA-N 237.299 1.508 30 40 BDEB N#Cc1cccc(C(=O)NC2CCNCC2)c1 37116523 KSBSZPHGGWNTNV-UHFFFAOYSA-N 229.283 1.040 30 40 BDEB C=CCNC(=O)CCNC(=O)c1ccccc1 3419572 DFFCKQSAOWZEFC-UHFFFAOYSA-N 232.283 1.109 30 40 BDEB N#Cc1ccc(Cn2ccnc2)c(F)c1 19439538 ZHXDWSYDVNFYID-UHFFFAOYSA-N 201.204 1.942 30 40 BDEB N#Cc1cc2c(nc1S)CCCC2=O 4364998 VQSFARIYUUEKEA-UHFFFAOYSA-N 204.254 1.761 30 40 BDEB in-vitro C[C@@H]1CCCC[C@@]12NC(=O)N(CCC#N)C2=O 7975627 XECMBQJREKNTNY-BXKDBHETSA-N 235.287 1.401 30 40 BDEB C#CCOc1c(C=O)cccc1OCC 36672316 SRYABHJLJHUBSU-UHFFFAOYSA-N 204.225 1.910 30 40 BDEB CCCCn1c(C)ccc(/C(N)=N/O)c1=O 89263157 IEFUXNUXTOKJFS-UHFFFAOYSA-N 223.276 1.051 30 40 BDEB CCCc1nc(SCC)nc(N)c1C#N 225891727 QMQFFNQTAVPWSR-UHFFFAOYSA-N 222.317 1.995 30 40 BDEB CC1=C[C@H](Oc2ccc(C#N)cc2)OC1=O 147249117 UUFNYHLSDRHEEM-LLVKDONJSA-N 215.208 1.766 30 40 BDEB N#CC1(CN2C(=O)CC3(CCC3)C2=O)CCC1 333484031 FYEYVQMDEWYTIK-UHFFFAOYSA-N 232.283 1.609 30 40 BDEB COc1cc(C#CCCCO)cc(OC)c1 95632001 RSPSZUWHPWIKMT-UHFFFAOYSA-N 220.268 1.828 30 40 BDEB CCN(C[C@H](C)C#N)[C@@H]1CCN(C(C)C)C1=O 96485284 FXZKOGYYYPDUFT-VXGBXAGGSA-N 237.347 1.477 30 40 BDEB CC(=O)Nc1ccc(/C=N/n2cnnc2)cc1 243232 ZAYWVFRHPAOPSU-MKMNVTDBSA-N 229.243 1.119 30 40 BDEB C[C@@H](C#N)NC(=O)c1ccc(F)cc1F 40350593 WOIOKWHHPSANEX-LURJTMIESA-N 210.183 1.607 30 40 BDEB CCc1[nH]c(=O)c(C#N)c2c1CO[C@H](C(C)C)C2 485678 ORKGLTGGQFVXJE-ZDUSSCGKSA-N 246.310 1.906 30 40 BDEB biogenic Cc1ccc(=O)n(Cc2ccc(C#N)cc2)n1 61810509 CWFOXMJSEGRQJQ-UHFFFAOYSA-N 225.251 1.472 30 40 BDEB CCc1[nH]c(=O)c(C#N)cc1-c1ccncc1 27716728 RWYYNPUQZIPKQN-UHFFFAOYSA-N 225.251 1.871 30 40 BDEB in-vitro CC[C@@H]1CN(C(=O)c2ccc(C#N)cc2)CCO1 23893749 BOBWXKHERXNMBY-CYBMUJFWSA-N 244.294 1.809 30 40 BDEB C=CCCC(=O)NC1CCC(CO)CC1 97085070 ILLNUYGTLRWCGA-UHFFFAOYSA-N 211.305 1.620 30 40 BDEB C=CCNC(=O)COc1ccccc1F 44865762 XPBHMWMGZIPULK-UHFFFAOYSA-N 209.220 1.507 30 40 BDEB C#CCOc1c(Cl)cc(CO)cc1OC 12737901 NEXRKIZAMUDJJN-UHFFFAOYSA-N 226.659 1.853 30 40 BDEB C[C@@H](C#N)CNC(=N)NCc1ccccc1 72301898 RHRWKJARAZNVNR-JTQLQIEISA-N 216.288 1.460 30 40 BDEB C#CCOc1ccccc1OC[C@H]1CO1 39299117 OCDHRUIARWXIBR-SNVBAGLBSA-N 204.225 1.476 30 40 BDEB N#CC1(C#N)[C@H]2C=CC3C=C[C@@H](C32)C1(C#N)C#N 44082693 OANBGSAFEXMSSS-YECOWLKZSA-N 232.246 1.672 30 40 BDEB C=CCNC(=O)c1cc2ccccc2nc1N 252490375 KRKPNSVPRHIKAI-UHFFFAOYSA-N 227.267 1.733 30 40 BDEB N#Cc1ccc(N[C@@H]2C[C@H]3CC[C@@H]2O3)cn1 132092036 FGMSHLFPZRERPR-UTUOFQBUSA-N 215.256 1.685 30 40 BDEB CC(C)(C)OC(=O)N1CCO[C@@H](CC#N)C1 71611309 WHRDWLLTRDAEFB-VIFPVBQESA-N 226.276 1.536 30 40 BDEB in-vitro C[C@H](C[S@](C)=O)N(C)c1ccc(C#N)cn1 97373107 KWQHBANSBUDQFD-JDNHERCYSA-N 237.328 1.156 30 40 BDEB C=C1C(=O)O[C@@H]2CC[C@H]3OC(C)(C)O[C@H]3[C@@H]12 5437125 QAOPLWOFJULFQZ-DOLQZWNJSA-N 224.256 1.398 30 40 BDEB COc1ccc(/C=N/C(C)(C)CO)c(OC)c1 17916872 AUJYUXZAGPEFMQ-RIYZIHGNSA-N 237.299 1.894 30 40 BDEB CCOC(=O)/C(C#N)=N/Nc1ccccc1O 49622 JGFUQZRKLXHFBX-NTEUORMPSA-N 233.227 1.247 30 40 BDEB C[C@]12CN([N+](=O)[O-])[C@]3(C#N)C[C@H]1CC[C@]23C 1462911 KFBZGFJRHWJDSU-YTWAJWBKSA-N 221.260 1.582 30 40 BDEB COc1ccc(-c2cc(C#N)nc(NN)n2)cc1 1294209 WENPCONYQSAASW-UHFFFAOYSA-N 241.254 1.309 30 40 BDEB C=CCNC(=O)c1cc2ccccc2c(=O)[nH]1 26456737 KTPFDTJDODQMIU-UHFFFAOYSA-N 228.251 1.444 30 40 BDEB C=C(C)CN1CCC[C@@H](C(=O)NCC2CC2)C1 47979810 LTQHSXXBOGJJBW-CYBMUJFWSA-N 236.359 1.801 30 40 BDEB C[C@H]1CN/C(=C\C(=O)c2ccc(F)cc2)C(=O)N1 103815332 COKHVGGYRNRXKQ-OITNDJBGSA-N 248.257 1.000 30 40 BDEB CC1(C)[C@@H]2CC[C@]1(C)C(O)=C2C(=O)C(=O)O 100835147 WGKAYAGSYUSGLX-SREIQFSDSA-N 224.256 1.908 30 40 BDEB N#Cc1ncn(-c2ccc([N+](=O)[O-])cc2Cl)n1 12857329 PMARTHHNXCCIIH-UHFFFAOYSA-N 249.617 1.701 30 40 BDEB C=CCNC(=O)CCCC(=O)Nc1ccccn1 4676870 FTJOMQLEGGQUMN-UHFFFAOYSA-N 247.298 1.493 30 40 BDEB Cc1nn(C[C@@H]2CCCCO2)c(=O)c(C#N)c1C 8251570 SKVXKSFSOOMRPB-NSHDSACASA-N 247.298 1.301 30 40 BDEB C=CCCOC(=O)c1ccc(CNC(N)=O)cc1 71803572 SFRIBHVBGGXSCG-UHFFFAOYSA-N 248.282 1.588 30 40 BDEB Cn1cc(C#N)cc1C(=O)NC1CCCCC1 75106830 DGMPMIKKGOXXDC-UHFFFAOYSA-N 231.299 1.959 30 40 BDEB C#CCN1CCC[C@@H]1CNC(=O)OC(C)(C)C 76008457 LQNRSBPPKXKPSC-LLVKDONJSA-N 238.331 1.609 30 40 BDEB C#CCOC(=O)c1cc(Cl)c2n[nH]nc2c1 73633956 OQNXDUOJPCFWOE-UHFFFAOYSA-N 235.630 1.401 30 40 BDEB Cc1c(N)cc(C#N)n1CC(=O)N1CCCCC1 225857943 GGJLCXZHQFWVKN-UHFFFAOYSA-N 246.314 1.263 30 40 BDEB C[C@@H](C#N)N1CCN(C(=O)c2ccccc2)CC1 49605864 GEFZEWFEUWRHKJ-LBPRGKRZSA-N 243.310 1.356 30 40 BDEB N#CCN1CCC(CNC(=O)C2CC=CC2)CC1 96449627 DEJJYYULQPRGQY-UHFFFAOYSA-N 247.342 1.304 30 40 BDEB O=S1(=O)CC[C@@H](/N=C/c2ccccc2)C1 1452544 BPDABAOMLXHFRX-OYGDSYQHSA-N 223.297 1.293 30 40 BDEB CN1CCN(c2ccc(C(=O)CC#N)cc2)CC1 32911309 RQLABLZEBKNFTK-UHFFFAOYSA-N 243.310 1.535 30 40 BDEB in-vitro O=C(O[n+]1ccccc1)c1ccccc1 1662585 IQYRRDZZXXKMAN-UHFFFAOYSA-N 200.217 1.243 30 40 BDEB N#Cc1ccc(OC[C@H]2CO2)c([N+](=O)[O-])c1 43414493 FGXGLHPZJRBESD-MRVPVSSYSA-N 220.184 1.244 30 40 BDEB in-vitro CC(=O)Nc1ccc(/N=C\N(C)C)cc1 104150570 WRETZXASQHUOEK-WQLSENKSSA-N 205.261 1.866 30 40 BDEB CC(C)[C@H]1Cc2[nH]c(=O)c(C#N)cc2CO1 9007567 GVUFLWNXLIHNNK-LLVKDONJSA-N 218.256 1.344 30 40 BDEB biogenic,in-vitro COc1cc(C(C)=O)ccc1OC[C@H]1CO1 4200185 SEIIAIINWYFXFL-SNVBAGLBSA-N 222.240 1.675 30 40 BDEB in-vitro C[C@@H](C#N)CNC(=O)Cc1ccccc1O 93412381 UHKNGJFSKNRQSA-VIFPVBQESA-N 218.256 1.211 30 40 BDEB C#CCOC(=O)C[C@@H](C)NC(=O)C1CCCC1 66231261 CIUXOZIAOSEZAH-SNVBAGLBSA-N 237.299 1.248 30 40 BDEB CN(C)/C(N)=N/CCSc1ccccc1 170908224 UHJMKYHONSUOES-UHFFFAOYSA-N 223.345 1.655 30 40 BDEB C#C[C@H](O)c1cc(OC)c(OC)c(OC)c1 35259687 QLURCXIOPBRTBZ-VIFPVBQESA-N 222.240 1.379 30 40 BDEB O=C(CCc1ccccc1)NC[C@H]1CO1 95096829 XLONMFRJOAYBOG-NSHDSACASA-N 205.257 1.134 30 40 BDEB Cc1nc(C(=O)NCC(C)C)ccc1C#N 32815825 GMMKWEAMFFNZNP-UHFFFAOYSA-N 217.272 1.648 30 40 BDEB Oc1ccc(/C=N/Nc2ccncc2)c(O)c1 6828743 KHZUNDIGTGENQV-RIYZIHGNSA-N 229.239 1.939 30 40 BDEB CC(=O)c1ccc(C#N)cc1N[C@H](C)CO 97379698 XNCVLWRAOODJJF-MRVPVSSYSA-N 218.256 1.554 30 40 BDEB C#CCNC(=O)[C@H](c1ccccc1)N(CC)CC 69808870 BJDVLLZQMQKBAI-AWEZNQCLSA-N 244.338 1.819 30 40 BDEB C=CCN1C(=O)N/C(=C/c2cccn2C)C1=O 409130724 UKEHBSTZOQYSQK-CSKARUKUSA-N 231.255 1.104 30 40 BDEB CC(C)(C)OC(=O)N[C@H](C=O)C1(C)CC1 1535974470 VWBYNAWIRZKTBZ-MRVPVSSYSA-N 213.277 1.879 30 40 BDEB COc1ccc(C[C@@H](C#N)CO)cc1OC 74467830 MYUDLFAVXSMMRM-JTQLQIEISA-N 221.256 1.378 30 40 BDEB C=C[C@H](CC(=O)N(C)C)NC(=O)OC(C)(C)C 72482027 ZCILRBCMYVFZIB-SECBINFHSA-N 242.319 1.544 30 40 BDEB Cc1nc(N)nc(Cc2ccc(F)cc2)c1C#N 223699414 SQMCULJDNONZOP-UHFFFAOYSA-N 242.257 1.969 30 40 BDEB N#CC1(C(=O)NCc2ccccc2F)CC1 95884078 IUCXAQHMSJGYGO-UHFFFAOYSA-N 218.231 1.746 30 40 BDEB COC(=O)CSc1cc(C)nc(C)c1C#N 95967045 LBIGRJUJAXSHLV-UHFFFAOYSA-N 236.296 1.835 30 40 BDEB N#CCC(=O)N(CC(F)(F)F)C1CC1 44415938 CUXHFJDZDVFZBX-UHFFFAOYSA-N 206.167 1.453 30 40 BDEB in-vitro N#Cc1ccc(N)c(C(=O)C(F)(F)F)c1 100042610 LDPFSIAYFCVPJV-UHFFFAOYSA-N 214.146 1.885 30 40 BDEB C[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 1693537 TUTQORSNAITDSX-ONUAPLEPSA-N 239.187 1.362 30 40 BDEB in-man CCc1cc(N2CCC(C#N)CC2)ncn1 575606923 PAXMAOONTZXTBV-UHFFFAOYSA-N 216.288 1.779 30 40 BDEB CCOc1ccccc1C(=O)N(CC#N)CC#N 30274 COPLMCGAOOKLLR-UHFFFAOYSA-N 243.266 1.575 30 40 BDEB C=CCN1CCN(Cc2cc(C)on2)CC1 61801210 MURWZWRPYNEKKM-UHFFFAOYSA-N 221.304 1.287 30 40 BDEB N#CCNC(=O)c1cccc(Br)c1 1794288 IINQTQUFQMXDLR-UHFFFAOYSA-N 239.072 1.702 30 40 BDEB COC(C)=C1C(=O)c2ccccc2C1=O 2562037 DVAXRVADTHJFHE-UHFFFAOYSA-N 202.209 1.986 30 40 BDEB COC(=O)c1cccc(OC[C@H]2CO2)c1 6180049 NLGAZNQSUHYNGJ-JTQLQIEISA-N 208.213 1.251 30 40 BDEB N#Cc1ccc(CSc2ncn[nH]2)cc1 6415164 AZFXXVUZJGCSPH-UHFFFAOYSA-N 216.269 1.969 30 40 BDEB C#CCNC(=O)CN(C)Cc1cccc(F)c1 7360428 FNWJZPNCNNLDNW-UHFFFAOYSA-N 234.274 1.007 30 40 BDEB CCc1ccccc1OCC(=O)NC[C@@H](C)C#N 71893483 ZBPYTTNGPZOIJA-NSHDSACASA-N 246.310 1.904 30 40 BDEB N#Cc1ccc(N2CC(C(=O)O)C2)cc1 70569496 WNSFGMSOYHIMCH-UHFFFAOYSA-N 202.213 1.079 30 40 BDEB CN(CCCC#N)Cc1cnc(N(C)C)nc1 97055984 UPQMFYRLKVJWRM-UHFFFAOYSA-N 233.319 1.278 30 40 BDEB Cc1cc(C#N)cnc1N1CCN(C(C)C)CC1 72222657 KBGBXPGKQNAVJM-UHFFFAOYSA-N 244.342 1.792 30 40 BDEB COC(=O)[C@H](C#N)[C@H](C#N)c1ccc(OC)cc1 96096206 DYTBPMLKOMKYNA-VXGBXAGGSA-N 244.250 1.615 30 40 BDEB Cc1ccc(S(=O)(=O)OC[C@H](C)CO)cc1 95626741 SGJMAKSWAXRDRT-SNVBAGLBSA-N 244.312 1.329 30 40 BDEB in-vitro O/N=C1/CCCc2nnc3c(c21)CCCC3 100004029 TVZHVEVFGFUYLP-PTNGSMBKSA-N 217.272 1.870 30 40 BDEB CC(=O)OC/C=C\B1OC(C)(C)C(C)(C)O1 206008754 ZXBRLGZFCXGTBA-SREVYHEPSA-N 226.081 1.737 30 40 BDEB COc1ccccc1N1CCN(C[C@@H]2CO2)CC1 19471951 OCXUZXFYKMTQNS-GFCCVEGCSA-N 248.326 1.216 30 40 BDEB O=C1CCc2cc(OC[C@H]3CO3)ccc2N1 22215200 DYLLIXGCEBNMDQ-JTQLQIEISA-N 219.240 1.349 30 40 BDEB C[C@@]1(c2ccccc2)OC(=O)C=CC1=O 1611759 YHOYJNAKBOGOCW-LBPRGKRZSA-N 202.209 1.584 30 40 BDEB COc1ccc2cc(C#N)c(=N)oc2c1 67350803 MUNVHTPOCHPVLK-UHFFFAOYSA-N 200.197 1.793 30 40 BDEB CC/N=C1\S/C(=C/C(=O)OC)C(=O)N1CC 4682455 VERPJSITITWXSK-WFKFFMJQSA-N 242.300 1.015 30 40 BDEB Cc1cc(C)c(C#N)c(S[C@H](C)C(N)=O)n1 5642791 CTFIOXOZXZMSTD-MRVPVSSYSA-N 235.312 1.536 30 40 BDEB N#Cc1nccnc1Oc1cccc(C(N)=O)c1 72082193 IAZUWQNYZIDVSK-UHFFFAOYSA-N 240.222 1.239 30 40 BDEB CN(C(=O)OCc1ccccc1)[C@@H]1CO1 114277629 OWUWFJJXQAWCIN-JTQLQIEISA-N 207.229 1.611 30 40 BDEB N#CC1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1 217973395 KBZVYGHPSPCYLI-JTQLQIEISA-N 232.264 1.266 30 40 BDEB CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1C(=O)O 31489950 FWQMVTACSLVNOW-UHFFFAOYSA-N 237.255 1.016 30 40 BDEB Cc1ccc([C@H]2[C@@H](C=O)[C@H]2S(C)(=O)=O)cc1 225662876 ITKJPFLNWMFZBT-GRYCIOLGSA-N 238.308 1.321 30 40 BDEB Cc1cccc(N)c1B1OC(C)(C)C(C)(C)O1 196569505 UVWPWCJNTASFAF-UHFFFAOYSA-N 233.120 1.876 30 40 BDEB CC(=O)Nc1ccccc1OCC[C@H]1CO1 40448130 BJWFINRNCFGNMO-JTQLQIEISA-N 221.256 1.813 30 40 BDEB Cn1ccc2cc(B3OCC(C)(C)CO3)ccc21 169810306 TWCRHUZTWUNJMB-UHFFFAOYSA-N 243.115 1.947 30 40 BDEB CSc1nc(Cl)c(C#N)c(N(C)C)n1 5509155 JWNKREMBCDNPLJ-UHFFFAOYSA-N 228.708 1.790 30 40 BDEB C#Cc1cccc(NC(=O)Cn2cccn2)c1 25158575 SMTQOKMTACFCOC-UHFFFAOYSA-N 225.251 1.503 30 40 BDEB Cc1noc(COc2cccc(/C(N)=N/O)c2)n1 57352835 WGIOQIKZVCRBGN-UHFFFAOYSA-N 248.242 1.052 30 40 BDEB CC1=NN(c2ccccc2)C(=O)[C@H]1C=O 100303311 RGDIXYRCPLMSGT-JTQLQIEISA-N 202.213 1.224 30 40 BDEB CCOC(=O)CN(CCC#N)c1ccccc1 19476440 BRRBUQQKVXOEEU-UHFFFAOYSA-N 232.283 1.970 30 40 BDEB CC1(C)COCN1C(=O)c1ccc(C#N)cc1 4108429 VPPNTSFMZDVCSH-UHFFFAOYSA-N 230.267 1.767 30 40 BDEB CNC(=S)N/N=C/c1ccc(C)s1 5163604 RDTDNZWXNRCCBQ-BJMVGYQFSA-N 213.331 1.484 30 40 BDEB C#CCN(Cc1ccccc1)[C@H](C)CO 96441570 FXEVGDQFHRNURZ-GFCCVEGCSA-N 203.285 1.503 30 40 BDEB C=CCOC(=O)CCNC(=O)C1CCC1 71853919 IQZCRQFGFKHAAN-UHFFFAOYSA-N 211.261 1.022 30 40 BDEB CNC(=NCCCN1CCCCCC1)NC 225528036 LBRQEEDSXQTGGZ-UHFFFAOYSA-N 226.368 1.047 30 40 BDEB N#CCN(CC#N)C(=O)Nc1ccccc1 16489359 NBNGGEMAYXMKOH-UHFFFAOYSA-N 214.228 1.568 30 40 BDEB ON=C1CCCc2nnc3c(c21)CCCC3 90741606 TVZHVEVFGFUYLP-UHFFFAOYSA-N 217.272 1.870 30 40 BDEB O=C(CCCOc1ccccc1F)NO 94992642 VFKLDMIWXRMWSK-UHFFFAOYSA-N 213.208 1.490 30 40 BDEB CCO[C@@H]1[C@H]2CC[C@H]1N(c1ccc(C#N)cn1)C2 248382128 VZBJSMFMESUPRX-OUCADQQQSA-N 243.310 1.957 30 40 BDEB O=C(/C=N/O)Nc1ccc(Cl)cc1F 47843785 PMHDWIOOTCBSKU-NYYWCZLTSA-N 216.599 1.878 30 40 BDEB in-vitro Cc1nc(C(=O)Nc2cccnc2)ccc1C#N 32816506 ORQHSMLUXXQSNE-UHFFFAOYSA-N 238.250 1.909 30 40 BDEB COC(=O)c1cc(C)nc(Cl)c1C#N 1712915 NWWBHRSPKWWFEO-UHFFFAOYSA-N 210.620 1.702 30 40 BDEB O=C1NN(Cc2ccc(Cl)cc2)NO1 8378921 DCGULAJWTXBYDK-UHFFFAOYSA-N 213.624 1.216 30 40 BDEB Cc1nc(O)c(C#N)c(N2CCCCC2)n1 57352275 UJCYGXORLKQNRS-UHFFFAOYSA-N 218.260 1.353 30 40 BDEB O=C(O)C12C[C@@H]3CC(C[C@@H](C3)C1)/C2=N\O 108424482 WHCYPTPQWKLIPU-RTGSPWJFSA-N 209.245 1.728 30 40 BDEB C(\CCc1ccccc1)=N/n1cnnc1 4165767 QHXRYVFULKMUBQ-RIYZIHGNSA-N 200.245 1.745 30 40 BDEB C=CCNC(=O)c1ccc(S(C)(=O)=O)cc1 8316697 GWLVFDROVBMRMH-UHFFFAOYSA-N 239.296 1.006 30 40 BDEB NC(=O)c1ccccc1/N=C/c1cccnc1 17948598 CNVVEQXWXFDLRX-CXUHLZMHSA-N 225.251 1.931 30 40 BDEB C=CCNC(=O)Nc1cccc(NC(C)=O)c1 43656611 MUORZXFUXVKKDL-UHFFFAOYSA-N 233.271 1.953 30 40 BDEB CC#CCCOC(=O)c1c[nH]c(C#N)c1 97376733 MFSXSTMSOHXNMV-UHFFFAOYSA-N 202.213 1.457 30 40 BDEB CSC(=S)N/N=C/c1ccccn1 5640966 YLAWGUKUAFQSDH-UXBLZVDNSA-N 211.315 1.653 30 40 BDEB CC1(C)OB(c2cncc3cc[nH]c23)OC1(C)C 206023112 IESPPSUFPUUDOR-UHFFFAOYSA-N 244.103 1.862 30 40 BDEB N#CCN(CC#N)C(=O)Cc1ccc(Cl)cc1 373062 YSJIUROTHCLGEG-UHFFFAOYSA-N 247.685 1.758 30 40 BDEB CC(C)N(CCO)c1ccc(C#N)cn1 40452539 FYHWKFBNDMVBMC-UHFFFAOYSA-N 205.261 1.160 30 40 BDEB CC(=O)C1=C(O)C(=O)O[C@@H]1c1ccccc1 486211 NAONGLJFJCQBGM-LLVKDONJSA-N 218.208 1.686 30 40 BDEB biogenic C=CCNC(=O)[C@@H](C)Nc1cccc(COC)c1 42239964 KRIFWAYNWDKJNI-LLVKDONJSA-N 248.326 1.936 30 40 BDEB O=CC(C=O)c1ccc(Cl)cc1[N+](=O)[O-] 100000514 NYLPVNGQGLWFEA-UHFFFAOYSA-N 227.603 1.730 30 40 BDEB in-vitro COC(=O)N1CCc2ccccc2[C@H]1C#N 3163576 RITVWJGKVLKGHU-LLVKDONJSA-N 216.240 1.876 30 40 BDEB CCCCCCCCS(=O)(=O)NN 59623373 CNXXUGXCLRRGMF-UHFFFAOYSA-N 208.327 1.140 30 40 BDEB N#Cc1cnc(NC(=O)c2ccco2)s1 56908289 RTPLYRQKUHLLEJ-UHFFFAOYSA-N 219.225 1.860 30 40 BDEB C=CCNC(=O)c1ccc(N(C)C)cc1 12749691 XTMRSEVZYFSPHW-UHFFFAOYSA-N 204.273 1.668 30 40 BDEB CC(C)(C)OC(=O)N1CC2=CC(=O)C[C@@H]2C1 13975617 WCOQHCYSCIMEEM-SECBINFHSA-N 223.272 1.753 30 40 BDEB C#C[C@@H](C)OC(=O)c1ccc(NC(C)=O)cc1 96442443 NOAABIRYBYCPOZ-SECBINFHSA-N 231.251 1.824 30 40 BDEB N#CCN1CC[C@H](CNc2ccccn2)C1 97200604 FFCMVNGUPGMTMN-LLVKDONJSA-N 216.288 1.339 30 40 BDEB C=C(COc1ccc([N+](=O)[O-])cc1F)C(=O)O 70380754 ZDKWHXQNSUHTCL-UHFFFAOYSA-N 241.174 1.754 30 40 BDEB Cc1ccccc1NC(=O)NCC#CCN(C)C 75164360 UUBBGWUQVHJFMO-UHFFFAOYSA-N 245.326 1.682 30 40 BDEB N#CCCn1cnc2cc([N+](=O)[O-])ccc21 40537974 UYHONRSCYUCMSE-UHFFFAOYSA-N 216.200 1.858 30 40 BDEB COC(=O)c1c(C#N)ccc(OC)c1OC 95635184 XWMHYVDMBRFDPV-UHFFFAOYSA-N 221.212 1.362 30 40 BDEB in-vitro CC(C)N1CC[C@H](Nc2ccc(C#N)nc2)C1=O 195535308 HKYQQCSAKAJALQ-LBPRGKRZSA-N 244.298 1.374 30 40 BDEB C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](C)(O)C=CC2(C)C 5016622 LDQHXLKFDJPKID-RULNRJAQSA-N 249.310 1.121 30 40 BDEB C#CC(C)(C)OC[C@H](O)CN1CCCCC1 12381125 PXCCNJYTFLPBMS-GFCCVEGCSA-N 225.332 1.262 30 40 BDEB N#CC1CCN(C(=O)C(F)(F)F)CC1 12359430 MHJDPMGTFYYMMM-UHFFFAOYSA-N 206.167 1.311 30 40 BDEB in-vitro COc1ccccc1[C@@H]1NC(=O)C(O)=C1C(C)=O 4453216 OBPSYBXHAXVGBO-NSHDSACASA-N 247.250 1.267 30 40 BDEB CC(C)c1n[nH]c(/N=C(\O)COCC2CC2)n1 58330439 CHYKONUFDIYAQD-UHFFFAOYSA-N 238.291 1.943 30 40 BDEB CC[C@@H](CO)Nc1ccc([N+](=O)[O-])cc1C#N 28498993 LLAHIRRTUMYMSJ-VIFPVBQESA-N 235.243 1.649 30 40 BDEB C=CCN1CC(=O)N(c2cccc(F)c2)C1=O 92469749 PMILIPIEQOKPGJ-UHFFFAOYSA-N 234.230 1.780 30 40 BDEB NC(N)=NCc1c(Cl)cccc1Cl 38392418 RGVMWJYLTMLTMW-UHFFFAOYSA-N 218.087 1.767 30 40 BDEB Cc1nc(CNC(=O)CC#N)sc1C 41569305 CKDMSIMXYQNJTR-UHFFFAOYSA-N 209.274 1.290 30 40 BDEB Cc1cc(=O)n(Cc2ccccc2C#N)cn1 40728276 VANWNWZNDLWMGK-UHFFFAOYSA-N 225.251 1.472 30 40 BDEB CC(C)(C)OC(=O)N1CCC(=NO)[C@@H](F)C1 396131364 DDCRUWCZTZEPRX-ZETCQYMHSA-N 232.255 1.796 30 40 BDEB N#Cc1nccnc1N1CCC[C@H](CF)C1 711509629 CYUPASSFKFNMTJ-SECBINFHSA-N 220.251 1.534 30 40 BDEB C=C(C)CN(CC)[C@@H]1CCN(C(C)C)C1=O 95442096 LEOGQOZRQUTFBB-GFCCVEGCSA-N 224.348 1.894 30 40 BDEB COP(=O)(CCCOC[C@H]1CO1)OC 33889907 IKLXPBDCWTZFQJ-QMMMGPOBSA-N 224.193 1.278 30 40 BDEB O=C1C=C(Nc2ncn[nH]2)c2ccccc2C1=O 16926119 WKPJGQPOZMSJCP-UHFFFAOYSA-N 240.222 1.023 30 40 BDEB CC/N=C(/NCC)NCCc1cccc(OC)c1 58404829 WHMUDQKHVWVJSX-UHFFFAOYSA-N 249.358 1.813 30 40 BDEB C#CC[C@@H](OC(=O)c1cccn1C)C1CC1 79208971 MFJZACXXXSPBMC-GFCCVEGCSA-N 217.268 1.984 30 40 BDEB CCOCCn1c(C#N)cc(N)c1OCC 225873933 QZKZDKBVZPXPNA-UHFFFAOYSA-N 223.276 1.377 30 40 BDEB c1cc(-c2csnn2)ccc1OC[C@H]1CO1 165123 LIGGKGOCYSZEDL-JTQLQIEISA-N 234.280 1.983 30 40 BDEB C/C(CS)=C(/O)[N+]1=C(C(=O)O)CCC1 1560411604 JIXALHPAJZPEAL-VURMDHGXSA-O 216.282 1.038 30 40 BDEB Cc1n[nH]c(N/N=C/c2ccccc2F)nc1=O 6565165 FIILXISPDZVPEM-AWNIVKPZSA-N 247.233 1.058 30 40 BDEB Cc1cc(C)c(C#N)c(N(C)C[C@H](C)C(=O)O)n1 42704192 AQXSBISVCNSXRY-VIFPVBQESA-N 247.298 1.727 30 40 BDEB CC#CCOc1c(OC)cccc1C(N)=O 97379522 JLKIQPNNAMNQMS-UHFFFAOYSA-N 219.240 1.196 30 40 BDEB CN[C@H](C#N)c1cc(F)c(F)c(F)c1 62711885 ZXDKOIYVNCYSGD-MRVPVSSYSA-N 200.163 1.888 30 40 BDEB CCOC(=O)[C@@H](C#N)c1ccc(OC)cc1 2530098 DHRZNYVSWZTZMD-NSHDSACASA-N 219.240 1.865 30 40 BDEB N#Cc1cc(F)ccc1-n1ccc(N)n1 82516604 VFQMABBUQGBMGG-UHFFFAOYSA-N 202.192 1.465 30 40 BDEB in-vitro C=CC/N=C(\C)c1c(O)cc(C)n(C)c1=O 4626041 AWSIYYXQULBINM-UKTHLTGXSA-N 220.272 1.394 30 40 BDEB N#Cc1cccc2c3c(cnc12)C(=O)NCCN3 64873747 PDZCPOYWZAKEQO-UHFFFAOYSA-N 238.250 1.262 30 40 BDEB N#Cc1c(F)cccc1N1CC[C@@H](O)C1 69699651 CKTJGFAYIJNBEI-MRVPVSSYSA-N 206.220 1.268 30 40 BDEB O[C@@H](C#CCN1CCOCC1)c1cccs1 19812287 QLCHVUPCWCCRBV-NSHDSACASA-N 237.324 1.117 30 40 BDEB Cc1cc(F)cc(C(=O)N2CCOC[C@H]2C#N)c1 96449689 IGMJBWMBPRBSHY-GFCCVEGCSA-N 248.257 1.499 30 40 BDEB CC(C)[C@@](C)(O)CNc1ccc(C#N)cn1 71902770 SIVKGUBEQYQVMC-LBPRGKRZSA-N 219.288 1.772 30 40 BDEB C#CCNC(=O)NCc1cccc(C)c1 32779738 POWCSFNYWJSLEM-UHFFFAOYSA-N 202.257 1.427 30 40 BDEB CCN(CCN)Cc1ccccc1C#N 79420158 JHYIJHAZSXCVON-UHFFFAOYSA-N 203.289 1.339 30 40 BDEB C=CC[C@@H](O)OS(=O)(=O)c1ccc(C)cc1 71605731 ZXDKBHJTJJYXOT-NSHDSACASA-N 242.296 1.595 30 40 BDEB C#CCNC(=O)c1ccc(N(C)C)c(F)c1 49423249 FYPIYEKMCPVWLW-UHFFFAOYSA-N 220.247 1.255 30 40 BDEB CC/N=C(/N)N[C@@H]1CC[C@H](SC)C1 72791091 SSKAJTSKEVHBGZ-SFYZADRCSA-N 201.339 1.195 30 40 BDEB C=CCCC(=O)N[C@@](C)(CCC)C(=O)O 54399754 QYXWNUPQYSHGBV-NSHDSACASA-N 213.277 1.712 30 40 BDEB COS(=O)(=O)[C@@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 100967322 TWBPWUDAISZTLC-VHSKPIJISA-N 246.328 1.356 30 40 BDEB C#CCN1CCC[C@H](NC(=O)OC(C)(C)C)C1 56513822 SVAORWFWNYGRSZ-NSHDSACASA-N 238.331 1.609 30 40 BDEB N#CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 2070825 CELDIKWDJUOOMM-UHFFFAOYSA-N 239.618 1.502 30 40 BDEB C=CCNC(=O)C[C@@H](CC(=O)O)c1ccccc1 57536208 OQWILQYKFRZSRY-LBPRGKRZSA-N 247.294 1.937 30 40 BDEB C#CCN1CCCN(Cc2cccs2)CC1 45915728 FTEKOWTYCXTVAC-UHFFFAOYSA-N 234.368 1.889 30 40 BDEB C=C(C)CNCCc1nnc2n1CCCCC2 84670843 ARALCGMIXLZGBM-UHFFFAOYSA-N 234.347 1.713 30 40 BDEB O=C(C[n+]1cccc(O)c1)Nc1cccc(F)c1 7663889 ZLHHQPRGTMYKAX-UHFFFAOYSA-O 247.249 1.458 30 40 BDEB C=CCN1CCC(NC(=O)c2ccoc2C)CC1 66890473 YEYCSOYDALIOQV-UHFFFAOYSA-N 248.326 1.968 30 40 BDEB O=C1CCc2c(cccc2OC[C@@H]2CO2)N1 39333910 VQTWQOBNPISQPG-QMMMGPOBSA-N 219.240 1.349 30 40 BDEB in-vitro CCCn1cc(C#N)c(Br)n1 218296313 YWTQMTLZJVJPDR-UHFFFAOYSA-N 214.066 1.927 30 40 BDEB CCS(=O)(=O)[C@@H]1CCC(C#N)(C#N)C1 217943108 HZUFFGJKEKQZQR-MRVPVSSYSA-N 212.274 1.007 30 40 BDEB C=C[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1O 195567548 ZLVHBAQATQJPKJ-SSDOTTSWSA-N 236.227 1.605 30 40 BDEB C[C@@]1(O)CC(=O)C=C(c2ccncc2)C1 40538553 MQENMLAMKXHELI-LBPRGKRZSA-N 203.241 1.579 30 40 BDEB CCCn1c(C#N)cc(N)c1O[C@@H](C)COC 225876855 UXYVWTMJJSMILS-VIFPVBQESA-N 237.303 1.766 30 40 BDEB O=C(O)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 97439035 IJSPOBHLFLGFMQ-UWTATZPHSA-N 242.046 1.630 30 40 BDEB COC(=O)/C=C1\OC(c2ccc(C)cc2)=CC1=O 5543808 VEIIXMIJRSTZOE-JYRVWZFOSA-N 244.246 1.992 30 40 BDEB COc1ccccc1C/N=C1\CCCN1 2659324 LGBBLXZEGDPQJZ-UHFFFAOYSA-N 204.273 1.977 30 40 BDEB COC(=O)C(C)(C)NC(=O)c1cccc(C#N)c1 32816735 TUBWQUYGUDXENS-UHFFFAOYSA-N 246.266 1.240 30 40 BDEB CN1CCC[C@H](COc2ncccc2C#N)C1 259498728 QHUMSCFUWXJDSE-NSHDSACASA-N 231.299 1.674 30 40 BDEB CN1CC[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21 1565547683 RLJQHQTWQMVESY-VXGBXAGGSA-N 247.342 1.233 30 40 BDEB CNC(=O)Cn1c(C)c(C#N)c2ccccc21 555449 RTGCJFGZTNBDBL-UHFFFAOYSA-N 227.267 1.567 30 40 BDEB CCNc1sc(C(=O)OCC)c(N)c1C#N 3394066 HMIQCJAVDMBMET-UHFFFAOYSA-N 239.300 1.810 30 40 BDEB CN(C)/N=C/c1ccc(N2CCOCC2)cc1 3225588 CATHMCNWQJTHEW-SDNWHVSQSA-N 233.315 1.419 30 40 BDEB COc1cccc(/C=N/OCC(=O)O)c1OC 69054831 CBHJWMXIMZVZGD-WUXMJOGZSA-N 239.227 1.139 30 40 BDEB CN(C)c1ccnc(-n2ccnc2)c1C#N 20218976 PMMAXYGFODZVMX-UHFFFAOYSA-N 213.244 1.205 30 40 BDEB Cc1cccc(C(=O)O[C@@H](C)C#N)c1O 4923220 MDPULDQRZLDJAP-QMMMGPOBSA-N 205.213 1.770 30 40 BDEB C=CCN1CCC[C@H]1c1noc(CC)n1 72279307 CAYGOZLJMVRHSU-VIFPVBQESA-N 207.277 1.955 30 40 BDEB CC(C)[C@](C)(O)CNc1ccc(C#N)cn1 71902769 SIVKGUBEQYQVMC-GFCCVEGCSA-N 219.288 1.772 30 40 BDEB COC[C@H](C)N/C(N)=N/CCc1cccs1 69809892 RJFOTPOZCDSUPI-VIFPVBQESA-N 241.360 1.230 30 40 BDEB C#CCN1CCN(CC#C)[C@H](CCC)C1 95413950 NSUKIMSOOWRNST-CYBMUJFWSA-N 204.317 1.039 30 40 BDEB Cc1c(C#N)cc(C=O)n1C[C@@H]1CCCO1 225301268 DLINOLAPSZXXTE-LBPRGKRZSA-N 218.256 1.660 30 40 BDEB COc1ccc(C=O)cc1OCCC#N 95733032 AYFXBFJGYXDBEN-UHFFFAOYSA-N 205.213 1.800 30 40 BDEB CC[C@@H](CC#N)NC(=O)c1cnc(S)n1C 585141378 URYBGAAEQAOWJN-ZETCQYMHSA-N 238.316 1.131 30 40 BDEB CC(C)(C)OC(=O)N1CCC(NCC#N)CC1 95932337 AYWRSPLNIYUZOA-UHFFFAOYSA-N 239.319 1.499 30 40 BDEB O=[N+]([O-])c1ccc(N/N=C\c2ccccn2)nc1 17380931 DZAZSTFYVWRTEE-AUWJEWJLSA-N 243.226 1.831 30 40 BDEB C#CCNC(=O)N(CCC)CCc1ccccn1 78550632 JSNPYOUCCCWAKZ-UHFFFAOYSA-N 245.326 1.679 30 40 BDEB COC(=O)C[n+]1cccc2ccccc21 3168169 MXQHJTWXYFMGEV-UHFFFAOYSA-N 202.233 1.300 30 40 BDEB CCCc1cc(COC)c(C#N)c(=O)[nH]1 8602463 LDWHLYYIBAQNPG-UHFFFAOYSA-N 206.245 1.345 30 40 BDEB in-vitro C=C1N(C(C)=O)c2ccccc2[C@@]1(C)C(=O)OC 3847673 SSRZIYOLQPCFAL-AWEZNQCLSA-N 245.278 1.998 30 40 BDEB biogenic Cc1nc(C#N)c(NCc2csnn2)o1 80343772 UHRNUMBCXXUHLU-UHFFFAOYSA-N 221.245 1.318 30 40 BDEB CC#CCn1nc(-c2cccs2)oc1=O 95961143 GSGBSRYUQULHOZ-UHFFFAOYSA-N 220.253 1.588 30 40 BDEB C=CCOCC(=C)B(O)OC(C)(C)C(C)(C)O 263583627 ODINJBANCRKIDO-UHFFFAOYSA-N 242.124 1.331 30 40 BDEB COc1cccc(NC(=O)CSCC#N)c1 40505040 MDHWIXJKUBYOKJ-UHFFFAOYSA-N 236.296 1.890 30 40 BDEB N#CCOC(=O)Cc1coc(-c2ccccc2)n1 32837701 LJHMXIVEGMZEFC-UHFFFAOYSA-N 242.234 1.951 30 40 BDEB CCNC1=CC(=O)c2ccccc2C1=O 4771905 NOXOPRHUVGLIBX-UHFFFAOYSA-N 201.225 1.559 30 40 BDEB C=CCCC(=O)NC(C)(C)CCC(=O)O 54400126 YMDJAIKZSSDVMD-UHFFFAOYSA-N 213.277 1.712 30 40 BDEB CN(Cc1cnn(C)c1)C(=O)C1(C#N)CCCC1 24478161 XGSXQZUVAPSOPB-UHFFFAOYSA-N 246.314 1.462 30 40 BDEB C#CCOC(=O)CCNc1ccccc1[N+](=O)[O-] 44895470 OTRJDJJAMQYBDP-UHFFFAOYSA-N 248.238 1.573 30 40 BDEB CCOC(=O)/C(CC[N+](C)(CC)CC)=N/O 13765470 VBSADSWMYHVAFI-UHFFFAOYSA-O 231.316 1.256 30 40 BDEB C=CCNC(=S)Nc1ccc(C(=O)O)cc1 5480602 GYUVRZXGVDBGSA-UHFFFAOYSA-N 236.296 1.857 30 40 BDEB O=C(C/N=C1/CCCN1)c1cccs1 4614932 NQIXWOFVOFNYFM-UHFFFAOYSA-N 208.286 1.713 30 40 BDEB C#CCNC(=O)N[C@H]1CCC[C@@H](SCC)C1 96452303 ZJOPDTHOENJLOK-WDEREUQCSA-N 240.372 1.983 30 40 BDEB CC(C)(C)OC(=O)NC[C@H]1CCCN1CC#N 76008061 IMKPOBSXRMFRRJ-SNVBAGLBSA-N 239.319 1.499 30 40 BDEB C[C@H]1CN(C(=O)c2ccc(C#N)cc2)[C@H](C)CO1 32797041 VBYWURNAZSFQKJ-MNOVXSKESA-N 244.294 1.808 30 40 BDEB Cc1ccc2c(n1)OCCN2C(=O)C(C)(C)C#N 189135303 GTLVWOGZJJKHNW-UHFFFAOYSA-N 245.282 1.665 30 40 BDEB C#CC[n+]1c(N)sc2cc(F)ccc21 34651021 HWNSADKFFWYYGU-UHFFFAOYSA-O 207.253 1.543 30 40 BDEB Cc1nc(I)ccc1C#N 72219671 GLRKVYKWALVPLJ-UHFFFAOYSA-N 244.035 1.866 30 40 BDEB COc1ccc(F)cc1C/N=C(\N)N(C)C 186864423 OTLFNTQGDUYSJY-UHFFFAOYSA-N 225.267 1.211 30 40 BDEB CC[C@H](C)OS(=O)(=O)c1cccc(N)c1 20155344 XUHYVKCTVIRIJP-QMMMGPOBSA-N 229.301 1.773 30 40 BDEB CCOC(=O)c1cc(CC)n(CCC#N)n1 96484758 FIJXPQJCJJGWES-UHFFFAOYSA-N 221.260 1.536 30 40 BDEB CNc1cc(C#N)c(Br)cc1N 113825578 MDVUUYGJPLFZSO-UHFFFAOYSA-N 226.077 1.945 30 40 BDEB C#CCNC(=O)Cc1csc(C(C)C)n1 32488734 MCDWOAQTRQEYFB-UHFFFAOYSA-N 222.313 1.558 30 40 BDEB C=CCOC[C@H]1CN(C(C)=O)Cc2ccnn2C1 2055713220 IENFGUKRJZFICT-LBPRGKRZSA-N 249.314 1.064 30 40 BDEB C=C(C)COC(=O)c1cccnc1N(C)C 58786535 PNOZTRQOEIMOIH-UHFFFAOYSA-N 220.272 1.881 30 40 BDEB O/N=C\c1nncc(-c2ccccc2)n1 100642970 MUCFVKVYEZRNGZ-GHXNOFRVSA-N 200.201 1.347 30 40 BDEB Cn1cnnc1SCc1cccc(C#N)c1 5118719 URTDYSOHNHTKDB-UHFFFAOYSA-N 230.296 1.979 30 40 BDEB O=C(O)/C=C/C(=O)c1ccc(F)cc1F 75621054 GYTCEHNGUPAFMD-ONEGZZNKSA-N 212.151 1.788 30 40 BDEB in-vitro C[C@@H]1C[C@@H](Cn2ccn3ncc(C#N)c23)CCO1 329160770 DWNAXQMLQFBGMR-MNOVXSKESA-N 244.298 1.823 30 40 BDEB N#CCc1cc(N2CCCCC2=O)ccc1N 228952388 PPVMTDRBFJMGKE-UHFFFAOYSA-N 229.283 1.852 30 40 BDEB N#Cc1cccc(OCC2CCNCC2)n1 81598714 RMEPZNLPUITYFS-UHFFFAOYSA-N 217.272 1.332 30 40 BDEB C=C(Cl)CNC(=O)[C@@H](N)CC(C)C 96523452 GQWDGTNVCLYTRC-QMMMGPOBSA-N 204.701 1.229 30 40 BDEB CCc1cccnc1C(=O)N[C@H](C)CC#N 270923594 DQWBJDHILVDVFG-SECBINFHSA-N 217.272 1.676 30 40 BDEB C#CCNC(=O)[C@@H](c1ccccc1)N(CC)CC 69808871 BJDVLLZQMQKBAI-CQSZACIVSA-N 244.338 1.819 30 40 BDEB CCCCOc1ccc(C(=O)NO)cc1 19470149 OUPCXTHNLHKCDS-UHFFFAOYSA-N 209.245 1.985 30 40 BDEB C/C(=N/O)[C@H]1C[C@@](C)([N+](=O)[O-])CC[C@@]1(C)O 17158109 WVKPKMDMTICDFI-CDWLJYLDSA-N 230.264 1.423 30 40 BDEB CC(=O)/C(=C/c1ccco1)C(=O)CCN(C)C 1589322 NHLQUGRRMPYAOO-XFXZXTDPSA-N 235.283 1.773 30 40 BDEB N#Cc1ccnc(N2C[C@@H]3CCC[C@@]3(CO)C2)c1 1888844194 WPOFWQALAGDPHI-JSGCOSHPSA-N 243.310 1.552 30 40 BDEB COC(=O)[C@@H](C#N)[C@H](C#N)c1ccc(OC)cc1 96096208 DYTBPMLKOMKYNA-NEPJUHHUSA-N 244.250 1.615 30 40 BDEB CN(C)c1ccc(C(=O)N(CC#N)CC#N)cc1 284862 PNEBTPSZLHHPLC-UHFFFAOYSA-N 242.282 1.242 30 40 BDEB CC(=O)C[C@]1(O)C(=O)C(C)=C(C)C=C1C 2044749 LWDKZIUHNIJHQX-GFCCVEGCSA-N 208.257 1.562 30 40 BDEB CCN(C[C@@H]1CCCO1)c1ncccc1C#N 42470908 VCUVTCDUUWAFMG-LBPRGKRZSA-N 231.299 1.959 30 40 BDEB C[C@H]1CN(C2=CC(=O)CCC2)C[C@@H](C)O1 12408996 UWKQTBRFDQZZRN-AOOOYVTPSA-N 209.289 1.733 30 40 BDEB N#C[C@H](CN1CCCC1)[C@@H](O)c1ccccn1 58159393 OFHWHGXMMUOASM-DGCLKSJQSA-N 231.299 1.351 30 40 BDEB C[C@H](CC#N)NC(=O)CCc1ccccc1O 58341262 CGZBILHBAYIWHS-SNVBAGLBSA-N 232.283 1.743 30 40 BDEB CS(=O)(=O)OCc1ccccc1[N+](=O)[O-] 26423127 OYWSURWXROADBH-UHFFFAOYSA-N 231.229 1.071 30 40 BDEB N/C(=N\OC(=O)c1ccccc1)c1ccncc1 13572092 QXZLQVCGNJNETB-UHFFFAOYSA-N 241.250 1.559 30 40 BDEB CN1CCN(/N=C/c2c[nH]c3ccccc23)CC1 4833445 UOIAJZPVKXLLOX-LFIBNONCSA-N 242.326 1.749 30 40 BDEB C/C(=C/c1ccc(F)cc1)C(=O)NCC#N 96454256 ZUDAQZFWLSFFKC-HJWRWDBZSA-N 218.231 1.869 30 40 BDEB C#CCN[C@@H](c1nc(C2CC2)no1)C(C)C 97034222 BWYUNDFRNGRQGK-SNVBAGLBSA-N 219.288 1.867 30 40 BDEB COC(=O)CN(CC#N)C[C@H]1CCCC[C@@H]1C 97108461 AGQYMEBZTFSOQR-NWDGAFQWSA-N 238.331 1.811 30 40 BDEB COc1ccc(CN(C)C(=O)C2(C#N)CC2)cc1 126267852 UUMCMBVUAPSCJC-UHFFFAOYSA-N 244.294 1.957 30 40 BDEB C=CCn1c(C#N)cc(N)c1N1CCCC1 225864623 AAXVKGYRAQROON-UHFFFAOYSA-N 216.288 1.728 30 40 BDEB CCNC(=N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)NCC 195540378 FKKAHUXGKZGAKX-HZSPNIEDSA-N 243.354 1.900 30 40 BDEB C=C(C)C1=NN[C@@H]2CC(C)(C)CC(=O)[C@@H]12 228930167 PRTIATIGSHEICH-SCZZXKLOSA-N 206.289 1.896 30 40 BDEB N#CCN(CC#N)C(=O)CC1CCSCC1 532137346 LZQBIKCQVXHAJW-UHFFFAOYSA-N 237.328 1.395 30 40 BDEB C=CCOC[C@H]1NCCc2ncn(C(C)C)c21 96260298 GECAURAEMJTDBZ-GFCCVEGCSA-N 235.331 1.853 30 40 BDEB COC(=O)/C=C1\OC(c2ccccc2)=CC1=O 12368290 BNDXBUTZZWDWHM-WQLSENKSSA-N 230.219 1.684 30 40 BDEB aggregator CC(C)(C)OC(=O)[C@H]1O[C@@H]1c1ccncc1 13213340 XHUUVFRQUNBJMF-ZJUUUORDSA-N 221.256 1.863 30 40 BDEB N#CCCN[C@@H](COCc1ccccc1)C(=O)O 1706563 KUBDYHGTPZLOAA-LBPRGKRZSA-N 248.282 1.160 30 40 BDEB COc1ccccc1C/C(C)=N/NC(N)=S 6600311 IFCWSQGBMDKYNB-MDWZMJQESA-N 237.328 1.447 30 40 BDEB CN/C(=N/Cc1ccccc1)NC1CC1 72270947 HZDILXRGSWNGFE-UHFFFAOYSA-N 203.289 1.514 30 40 BDEB C=CCOC[C@@H]1CNCc2nnn(CC3CC3)c21 107488373 GCDAJKSTSMTNAY-NSHDSACASA-N 248.330 1.078 30 40 BDEB CCc1nc(=O)c(C#N)nn1-c1ccccc1 5274202 HUJLXESUFFHKKL-UHFFFAOYSA-N 226.239 1.062 30 40 BDEB C=CC[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O 4888439 UUNSFDBJZSYPDP-SZUMLMDFSA-N 249.295 1.777 30 40 BDEB C=CCCCN1CCSC[C@H]1CC(=O)OC 89400776 AAVYJQNHWPDFAY-LLVKDONJSA-N 243.372 1.933 30 40 BDEB COc1ccc(C2=NO[C@@H](C/C(N)=N/O)C2)cc1 34929367 QBNUIJFWMOJZKZ-SNVBAGLBSA-N 249.270 1.325 30 40 BDEB COCCNc1oc(-c2cccnc2)nc1C#N 35672273 VEHUHGKVEYXEPI-UHFFFAOYSA-N 244.254 1.667 30 40 BDEB C/N=C(/NCC1CCC1)NC1CC=CC1 195546238 WKKLJSRGPOTXDI-UHFFFAOYSA-N 207.321 1.670 30 40 BDEB CN(C)c1ccc([C@H]2CNC[C@@H]2C#N)cc1 259802738 NTSHXXPKQIWHED-WCQYABFASA-N 215.300 1.579 30 40 BDEB CN(C)c1ccc([C@H]2CNC[C@H]2C#N)cc1 259802735 NTSHXXPKQIWHED-DGCLKSJQSA-N 215.300 1.579 30 40 BDEB N/C(CC(=O)Nc1ccc(F)c(Cl)c1)=N/O 12428533 QIDIRJFTYVAHOJ-UHFFFAOYSA-N 245.641 1.554 30 40 BDEB O=C1CCCC2=C1[C@@H]1CCC[C@@](O)(C1)O2 4265239 ZPAFPTCWXXUNSP-PELKAZGASA-N 208.257 1.903 30 40 BDEB N#CCCCCn1cnc2c(N)ncnc21 1621280 LWZINUSWGACPKM-UHFFFAOYSA-N 216.248 1.102 30 40 BDEB CCOC(=O)[C@]1(C#N)C(C#N)(C#N)[C@]1(C)CC 1638543 UBGDWKOORIQFIS-JQWIXIFHSA-N 231.255 1.523 30 40 BDEB C/N=C(\NC)NCc1ccc(OCC2CC2)nc1 58245906 YEOIQUARPCGMIO-UHFFFAOYSA-N 248.330 1.165 30 40 BDEB C=C(C)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 12781954 PRJSXGHLVQYRAR-UHFFFAOYSA-N 246.222 1.767 30 40 BDEB CCCN/C(N)=N/CCCOCC(C)C 69569055 TVOIDFCKGVVKLW-UHFFFAOYSA-N 215.341 1.363 30 40 BDEB COc1nc(C)ccc1CN1C[C@H]1C#N 31298040 KOYMTVWMCXDJNV-IAPIXIRKSA-N 203.245 1.106 30 40 BDEB in-man O=C(O)c1ccc(-n2cccc2C=NO)cc1 254295833 GDBHMVXXUMNMMX-UHFFFAOYSA-N 230.223 1.984 30 40 BDEB N#C[C@]1(c2ccccc2)CCC(=O)[C@H](C(=O)O)C1 669371004 MNVAICNAWZPSCR-RISCZKNCSA-N 243.262 1.902 30 40 BDEB CC1(C)OC[C@H](/C=[N+](\[O-])Cc2ccccc2)O1 4292822 SBWVZNCDVKIVPK-CJAAZZPWSA-N 235.283 1.919 30 40 BDEB N#Cc1ccc(NC(=O)c2cccc(O)c2)nc1 51952870 RTSOBRXNASRQKJ-UHFFFAOYSA-N 239.234 1.911 30 40 BDEB COc1cccc2cc(C#N)c(=N)oc12 66961 BJYVLSVBTBFPRU-UHFFFAOYSA-N 200.197 1.793 30 40 BDEB O=C(O)c1ccc(/N=C/C(=C/O)[N+](=O)[O-])cc1 104157183 UOLZXAWDNSWALY-YHJPOJEASA-N 236.183 1.763 30 40 BDEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(O)[C@@H]2C(=O)O 103708220 DZXZRKNGUCWZFE-PTZCXBDSSA-N 227.260 1.114 30 40 BDEB CSc1nncn1/N=C/c1ccncc1 408819963 SCJDLKABWLZZRI-WUXMJOGZSA-N 219.273 1.277 30 40 BDEB N#C[C@H](N)c1ccccc1Br 19472897 OMPSUGJUNFVJEH-QMMMGPOBSA-N 211.062 1.972 30 40 BDEB C=CCNc1nnc(Cc2ccccc2)c(=O)[nH]1 5154547 AGKCBNONKRGJRK-UHFFFAOYSA-N 242.282 1.354 30 40 BDEB N#Cc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 19867404 DQSKBVFZTSKDID-NSHDSACASA-N 229.283 1.260 30 40 BDEB CC#CCNC(=O)N[C@H](CO)c1ccccc1 97048334 FNLDJSWHFKJHES-GFCCVEGCSA-N 232.283 1.043 30 40 BDEB N#Cc1ccc(N2CCC[C@H](O)C2)cc1 36438655 SNVGETHPJOYMHG-LBPRGKRZSA-N 202.257 1.519 30 40 BDEB COCCn1c(C#N)cc(N)c1CC(C)C 225853570 DHZSNOZIDGKMJY-UHFFFAOYSA-N 221.304 1.787 30 40 BDEB N#CCCCCN1C[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1 195532085 CXKSZLDEFRQWJK-MPZDIEGVSA-N 220.316 1.789 30 40 BDEB N#Cc1cc(F)c(N2CCC[C@H]2CO)c(F)c1 90794774 MVSJOKKIHLKESS-VIFPVBQESA-N 238.237 1.798 30 40 BDEB C=C(Cl)CN1CCSC[C@@H]1CC(=O)OC 96475974 WUMHNGBVQMQFLR-VIFPVBQESA-N 249.763 1.719 30 40 BDEB C#C[C@@H]1COCCN1C(=O)OC(C)(C)C 90628161 UCNLYXLRSYTFSG-SECBINFHSA-N 211.261 1.256 30 40 BDEB CC(C)[C@H](/N=C/c1ccccc1O)C(=O)O 1654229 RUNAUAUFPNXLFO-DELQEKLWSA-N 221.256 1.920 30 40 BDEB in-vitro COc1ccccc1NC(=O)/C(=N/O)C(C)=O 100294044 DYBHMKMYRGOXDC-JLHYYAGUSA-N 236.227 1.053 30 40 BDEB Cn1ccs/c1=N\C(=O)c1cccc(C#N)c1 102738832 MUPJLQYKGXZVIZ-OWBHPGMISA-N 243.291 1.699 30 40 BDEB C=CCN(CC=C)CC(=O)Nn1c(C)ccc1C 1581198 LJJAJDMZXHQKFD-UHFFFAOYSA-N 247.342 1.849 30 40 BDEB C=CCc1ccc2c(c1)O[C@@H](CO)CO2 1628252 YAODEEPXUUXMDR-JTQLQIEISA-N 206.241 1.547 30 40 BDEB O=CC1CCN(CCN2CCCCC2)CC1 54239113 JNRXJBAKSKVKEE-UHFFFAOYSA-N 224.348 1.383 30 40 BDEB C=CCSc1nc(N)nc2[nH]cnc12 8615496 PJZFZUHKIPWMND-UHFFFAOYSA-N 207.262 1.213 30 40 BDEB N#Cc1c(F)cccc1N1CCC(CO)CC1 48560396 WBGAKHAXMKSLTC-UHFFFAOYSA-N 234.274 1.906 30 40 BDEB C/C(=N\Nc1[nH]c(=O)nnc1C)c1ccccc1 3947141 JENSSDPDCODLRG-RIYZIHGNSA-N 243.270 1.309 30 40 BDEB N/N=C(\S)Nc1ccccc1Cl 13684739 OLLXBDOYXPALCA-UHFFFAOYSA-N 201.682 1.911 30 40 BDEB in-vitro Cc1cc(N/N=C/c2ccco2)nc(N)n1 4826893 YRBBEJFBSZCCMJ-WUXMJOGZSA-N 217.232 1.406 30 40 BDEB C=C(Cl)CN1C[C@H](C(N)=O)CC[C@@H]1C 69509395 UHSDQSVUZBZLNG-DTWKUNHWSA-N 216.712 1.325 30 40 BDEB CN(C)/C=N/C1=CC=CC2=NS[N][C@H]12 409415855 JHUBEAULIJVGDY-ZFZMKPAXSA-N 207.282 1.021 30 40 BDEB C[C@H]1CCC[C@H](C)N1C(=O)CN(C)CC#N 57925034 MPSKTYVIZAYNNO-QWRGUYRKSA-N 223.320 1.231 30 40 BDEB CCCCOCC/N=C(\N)NC(C)C 52043440 DPWLBIRTGFTEFS-UHFFFAOYSA-N 201.314 1.116 30 40 BDEB N#Cc1ccc(Br)cc1OCCO 98210435 CSVOHAIQFDAKCY-UHFFFAOYSA-N 242.072 1.692 30 40 BDEB in-vitro c1ccc(N2CCN(C[C@H]3CO3)CC2)cc1 19390143 ODICSUWNOCWVPI-ZDUSSCGKSA-N 218.300 1.207 30 40 BDEB CC(=O)c1c(C)[nH]c(C(=O)OCC#N)c1C 3531967 PUADCTNRAIATLW-UHFFFAOYSA-N 220.228 1.515 30 40 BDEB N#CCCN1CCN(c2ccc(O)cc2)CC1 24165143 JJOOOEGYJRVOLD-UHFFFAOYSA-N 231.299 1.428 30 40 BDEB C[C@@H](NC(=O)CC#N)[C@H]1COc2ccccc2O1 242640 WUWMRGHKFLCNKK-BXKDBHETSA-N 246.266 1.245 30 40 BDEB COCc1ccccc1C(=O)N[C@H](C)CC#N 58393903 JWVQVPMEQLKQME-SNVBAGLBSA-N 232.283 1.865 30 40 BDEB O=C(C/C=N\O)Nc1ccc(F)cc1F 11536015 HKISECSSLODZRP-QCDXTXTGSA-N 214.171 1.753 30 40 BDEB C[C@H]1CN(C)[C@H](C)c2cc(/C=N/CCO)[nH]c21 5358515 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1.997 30 40 BDEB N#Cc1ccc(N2C(=O)CSC2=S)cc1 6221242 MUKPZHFDGLGFSZ-UHFFFAOYSA-N 234.305 1.923 30 40 BDEB Cc1ccc(NC(=O)[C@H](C#N)N=O)cc1 6996651 XDDLHKDCBPCIAT-VIFPVBQESA-N 203.201 1.592 30 40 BDEB CN(C)/C=C1\C(=O)ON=C1c1ccccc1 29763298 SAAHHEOMOHOCNQ-NTMALXAHSA-N 216.240 1.393 30 40 BDEB C=CCNC(=O)N[C@@H](C)c1cccc(O)c1 69483922 FYNXTFUUDUVHLZ-VIFPVBQESA-N 220.272 1.938 30 40 BDEB N#C[C@H]1CNC[C@H]1c1ccc2c(c1)CCO2 409422285 DQEWVZGWZLJDMO-RYUDHWBXSA-N 214.268 1.448 30 40 BDEB C=CCN(CC=C)c1ccc(CN)cn1 42783587 SGAPMBSNTFAMQD-UHFFFAOYSA-N 203.289 1.719 30 40 BDEB COc1ccc(C2(C=O)CCOCC2)cc1 84401966 RAAUFPYEEWPBLG-UHFFFAOYSA-N 220.268 1.942 30 40 BDEB CO[C@]1(C(O)=Nc2ccnnc2C)CCOC1 330024938 KDKARTNMOXQMNF-LLVKDONJSA-N 237.259 1.179 30 40 BDEB C=CCNC[C@@H]1CC(Br)=NO1 95098365 MBAKWRYAYXHCPF-LURJTMIESA-N 219.082 1.259 30 40 BDEB O=CCc1ccc(Br)nc1 39117547 PJLNITMWYAUGFM-UHFFFAOYSA-N 200.035 1.586 30 40 BDEB Cc1c(Cl)nnc(/N=C/N(C)C)c1C 100011015 WKUYOZUIYBNZED-VZUCSPMQSA-N 212.684 1.968 30 40 BDEB c1ccc(-n2nnnc2SC[C@@H]2CO2)cc1 16523820 HHIHLFFXNYWRPF-VIFPVBQESA-N 234.284 1.153 30 40 BDEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/O)C(=O)O 16778832 ILLBDUDUKPLSTP-VAPHEVMYSA-N 224.256 1.908 30 40 BDEB CC(/C=C/c1ccc(O)cc1)=N/NC(N)=S 5369789 FMOKQBJAGJDUOW-CQKMHEBXSA-N 235.312 1.615 30 40 BDEB CC(=O)c1cc(CC#N)c([N+](=O)[O-])s1 195152 QJLCKDNFEKFWAU-UHFFFAOYSA-N 210.214 1.925 30 40 BDEB CC(C)Oc1ccc([C@@H]2OC(N)=C(O)C2=O)cc1 103606171 UGFYTWBBRWCFGP-LBPRGKRZSA-N 249.266 1.800 30 40 BDEB COc1ccc(/C=N\C(C)(C)CO)cc1OC 100523417 BQFURWUNRXFNFQ-ZSOIEALJSA-N 237.299 1.894 30 40 BDEB C/N=C(/C#N)c1ccc(OC)c(OC)c1 104076805 QPCYOVIEBNCWMU-LCYFTJDESA-N 204.229 1.646 30 40 BDEB CC(C)[C@@H]1Cc2[nH]c(=O)c(C#N)cc2CO1 9007566 GVUFLWNXLIHNNK-NSHDSACASA-N 218.256 1.344 30 40 BDEB biogenic N#C[C@@H]1COCCN1C(=O)CC1=CCCCC1 98016473 QQWCRFWKSSONPB-GFCCVEGCSA-N 234.299 1.628 30 40 BDEB CC(=O)C(=CNc1cccc(O)c1)C(C)=O 4235450 IYBLRNWGVNCPDW-UHFFFAOYSA-N 219.240 1.866 30 40 BDEB biogenic N#C[C@@H]1CN(Cc2ccccc2)CCCO1 199784600 PPQXXKABRQCAJX-CYBMUJFWSA-N 216.284 1.801 30 40 BDEB N#Cc1cc(N2CCCCC2=O)ccc1N 199747692 JLSJRLGTNUNLRY-UHFFFAOYSA-N 215.256 1.657 30 40 BDEB COCCN/C(N)=N/Cc1ccccc1Cl 195529759 IEJQQFMLJFNTQE-UHFFFAOYSA-N 241.722 1.391 30 40 BDEB C=CCN1CC[C@H]2[C@@H]1CCN2c1ncc(F)cn1 96184332 RSUKHAWZLPZCOT-RYUDHWBXSA-N 248.305 1.455 30 40 BDEB O=C(NCCS)c1ccc(Cl)cc1 170186590 TWTVLBCKCXYHPV-UHFFFAOYSA-N 215.705 2.000 30 40 BDEB CC1=Nc2ncnn2[C@@H](c2ccccc2)/C1=N/O 100532917 SSMHTWAOMRASFS-YAFRSCOQSA-N 241.254 1.804 30 40 BDEB C/C(CS(=O)(=O)c1ccc(Cl)cc1)=N\O 12410354 IOPQYVROJUUSHR-YRNVUSSQSA-N 247.703 1.964 30 40 BDEB C=CCNC(=O)C[C@H](CC(=O)O)c1ccccc1 57536209 OQWILQYKFRZSRY-GFCCVEGCSA-N 247.294 1.937 30 40 BDEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N(C)C 12870293 GOECMERHWWAZIO-UHFFFAOYSA-N 243.266 1.952 30 40 BDEB O=S1(=O)CC[C@@H](/N=C/c2ccc(F)cc2)C1 16741264 GNKKVRFKRMBLSP-ZTFCMROMSA-N 241.287 1.432 30 40 BDEB C[C@@H](c1ccccc1)[C@@](C)(O)C(=O)OCC#N 95963501 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COC1=CC(=O)C(CC=C(C)C)=CC1=O 1578585 OFDFNYYEASRABR-UHFFFAOYSA-N 206.241 1.951 30 40 BDEB C[C@@H]1CNCCN1Cc1ccccc1C#N 54373504 BBJSLYHXVRKBKM-LLVKDONJSA-N 215.300 1.352 30 40 BDEB N#Cc1cnn(Cc2ccccc2F)c1N 38763046 SZXGPCLNEWJEBP-UHFFFAOYSA-N 216.219 1.524 30 40 BDEB CC#CCc1cc(S(=O)(=O)O)ccc1C 80851353 XPZANRCWONBJKE-UHFFFAOYSA-N 224.281 1.808 30 40 BDEB O=C(O)C#Cc1cc(Br)cs1 84511689 YMTOIYVJOGMCIS-UHFFFAOYSA-N 231.070 1.947 30 40 BDEB C[C@@H]1CN([C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)C[C@@H](C)O1 257345343 LBUFKKCLEPGQPI-XYASUSNNSA-N 238.331 1.724 30 40 BDEB CC(C)NC(=S)N/N=C1/C[C@@H]2CC=C[C@@H]12 36239739 BMVHKVHNVGCXRH-NODHTMHHSA-N 223.345 1.811 30 40 BDEB CCOc1ccc(NC(=O)/C=N/O)cc1 160908 LCSKYCHMODBOPE-YRNVUSSQSA-N 208.217 1.484 30 40 BDEB Cc1ccccc1/C=N/N1CCN(C)CC1 3225547 VTZDYIZEHGFFCJ-SDNWHVSQSA-N 217.316 1.576 30 40 BDEB COC(CNc1ccc(N)cc1C#N)OC 408712788 RGNSOCILYHCFNF-UHFFFAOYSA-N 221.260 1.171 30 40 BDEB CN1CCO[C@H]2CN(c3ccc(C#N)cc3)C[C@H]21 96081674 GCXBDGBTTFVFSM-KGLIPLIRSA-N 243.310 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241.331 1.437 30 40 BDEB COc1ccc(OC)c(C[C@@H](C#N)C(=O)O)c1 19730254 NZZIPZRDXHRVHA-VIFPVBQESA-N 235.239 1.471 30 40 BDEB CC[C@@H](CO)/N=C/c1cc([N+](=O)[O-])ccc1O 20058049 RGUNZRKDOFNFNR-DAVUEJTQSA-N 238.243 1.490 30 40 BDEB CCOS(=O)(=O)c1ccc(C(=O)O)cc1 1558121 NUYAVDLRVAIXLS-UHFFFAOYSA-N 230.241 1.110 30 40 BDEB C#CCOCNC(=S)Nc1ccccc1N 3047995 FFUXRNFEDOTUQT-UHFFFAOYSA-N 235.312 1.163 30 40 BDEB Cc1ccccc1C(=O)/C=C1\NC(=O)CS1 12408851 WIBUPYDOTYSKFW-WUXMJOGZSA-N 233.292 1.882 30 40 BDEB C[C@H]1CCCCN1CC(=O)N[C@](C)(C#N)C1CC1 105927735 YFYWPGZJCQBLLV-SMDDNHRTSA-N 249.358 1.669 30 40 BDEB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CC#N 3280888 IUNVPJWVTIOOSY-UHFFFAOYSA-N 234.255 1.905 30 40 BDEB C=CCN(C)C[C@@H]1COc2ccccc2O1 44871185 NKZWUXOLTUCZIR-LLVKDONJSA-N 219.284 1.944 30 40 BDEB CN1CCCN(c2cc(C#N)ccn2)CC1 20246537 YUGGNRZDENOCAF-UHFFFAOYSA-N 216.288 1.095 30 40 BDEB N#Cc1cccc(NC(=O)C2CCNCC2)c1 19413360 ZYEYQJCXLAZBOS-UHFFFAOYSA-N 229.283 1.496 30 40 BDEB N/C(=N\O)c1ccc(-c2cnco2)cc1 14007906 FSHITYCWDSCAQO-UHFFFAOYSA-N 203.201 1.436 30 40 BDEB O=C(O)c1ccc(-n2cccc2/C=N/O)cc1 4739429 GDBHMVXXUMNMMX-MDWZMJQESA-N 230.223 1.984 30 40 BDEB Cc1ccnn1-c1ccc(C(=O)OCC#N)cc1 7454179 WVBDWNRZQOQGEO-UHFFFAOYSA-N 241.250 1.861 30 40 BDEB CC(C)c1ccccc1OC/C=N/N(C)C(=N)N 19851079 ZAQHIJTXBSCVOC-LZYBPNLTSA-N 248.330 2.000 30 40 BDEB N#Cc1ccc(C(=O)NC[C@H]2CCCS2)nc1 96462170 IXSOEDQSTDBEFY-SNVBAGLBSA-N 247.323 1.579 30 40 BDEB C=CCNC(=O)C[C@@H](NC(C)=O)c1ccccc1 8316822 DUNBSSVUCPTBNX-CYBMUJFWSA-N 246.310 1.556 30 40 BDEB C[C@@H](CC#N)NC(=O)[C@@H]1COc2ccccc21 70379842 XUPQWVBQCNIDGL-GXSJLCMTSA-N 230.267 1.581 30 40 BDEB CC[C@H](NCCCC#N)c1noc(C)n1 97374418 MLNWLWPGESIQCH-VIFPVBQESA-N 208.265 1.723 30 40 BDEB CC(C)[C@H](N)C(=O)NCc1ccccc1C#N 79420346 OOEZKSHVUQGUHI-LBPRGKRZSA-N 231.299 1.158 30 40 BDEB [O-][n+]1ccc(/C=N\Nc2ccccn2)cc1 43761437 ZFZPUCUEMUXDHR-LCYFTJDESA-N 214.228 1.161 30 40 BDEB COc1cc(C#N)ccc1OCCC=O 62544632 SRDJJBDLHZNBFW-UHFFFAOYSA-N 205.213 1.535 30 40 BDEB in-vitro C#Cc1cc([C@@H]2CCNC(=O)C2)ccc1N 199778152 HNRQYCCETVHLAM-LLVKDONJSA-N 214.268 1.244 30 40 BDEB N#Cc1ccc(N2CCC[C@@H](CO)C2)cc1 35151486 AAYZHMWZPWIFFY-GFCCVEGCSA-N 216.284 1.767 30 40 BDEB CC(C)(O)[C@@H]1CCCN1c1ncccc1C#N 96486983 ISQBOWCQXBEOBV-NSHDSACASA-N 231.299 1.693 30 40 BDEB CC(=O)c1cccc(N/N=C2\C(=O)ON=C2C)c1 12346315 LMEFRZFSBFYKTC-KAMYIIQDSA-N 245.238 1.590 30 40 BDEB C[C@@H]1ON=C(/C(=N/O)c2ccccc2)O1 100741689 YSMUOSSHRWSSSL-MCTJWZARSA-N 206.201 1.571 30 40 BDEB biogenic O=S(=O)(Cc1ccccc1)C[C@H]1CO1 36602 URJHRUNEWOBDPW-SNVBAGLBSA-N 212.270 1.000 30 40 BDEB C#CCNC(=O)c1ccc(-n2nccc2C)cc1 22762573 UYPWSEVKCHRKSE-UHFFFAOYSA-N 239.278 1.544 30 40 BDEB Cc1ccc(C(=O)C=C2NCCN2)cc1 100027388 LCXYYYKMWYKEAG-UHFFFAOYSA-N 202.257 1.212 30 40 BDEB C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1CCCO1 27914888 OQDKEZDHWOYJCH-ZWNOBZJWSA-N 244.294 1.856 30 40 BDEB C[C@@H](C#N)Sc1nc(N)cc(N)c1C#N 36397961 DSAICUQSMZFXNU-YFKPBYRVSA-N 219.273 1.122 30 40 BDEB Cn1cc(/C=N/Nc2ccc(C(=O)O)cc2)cn1 13087003 RSAJMTXJJQEDBT-AWNIVKPZSA-N 244.254 1.564 30 40 BDEB Oc1ccc(/C=N/N2CCCCC2)c(O)c1 5164019 OMCGXNKKRGGPCS-UKTHLTGXSA-N 220.272 1.918 30 40 BDEB C[C@H]1CCC[C@@]1(C#N)NC(=O)CCn1cccn1 96004685 DDVWRTOEFPXMDP-AAEUAGOBSA-N 246.314 1.472 30 40 BDEB C#CCN(CC#CC)C(=O)NCc1ccco1 76066390 XSRAKFMEENHKDI-UHFFFAOYSA-N 230.267 1.448 30 40 BDEB COCc1cc(C)n(C(C)C)c(=O)c1C#N 408606852 RMFRSSQCELCOIO-UHFFFAOYSA-N 220.272 1.756 30 40 BDEB C=CCCC(C(=O)OCC)C(=O)OCC 2578794 SNZFLJWANPHXKY-UHFFFAOYSA-N 214.261 1.695 30 40 BDEB biogenic C#C[C@@H](O)c1cc(OC)c(OC)c(OC)c1 35259686 QLURCXIOPBRTBZ-SECBINFHSA-N 222.240 1.379 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1cccc([N+](=O)[O-])c1 226102223 UEQSSFMNHCXCCW-VIFPVBQESA-N 248.194 1.090 30 40 BDEB C=CC[C@H](C)NC(=O)CC1C[C@@H]2CC[C@@H](C1)N2 157114392 LASXMWHMOUSVCX-DRZSPHRISA-N 236.359 1.988 30 40 BDEB COC(=O)c1c(C#N)c(N)nc2c1CCCC2 20024914 KTHIJTUJUXPDDZ-UHFFFAOYSA-N 231.255 1.201 30 40 BDEB C/C=C/C=C1/OC(C)=C(C(=O)OCC)C1=O 1866280 UNYZOHAVVZXXMT-ADIUVMHLSA-N 222.240 1.883 30 40 BDEB N#Cc1c(-c2ccc(F)cc2)noc1N 4961241 YQXLNBUELUXLNO-UHFFFAOYSA-N 203.176 1.935 30 40 BDEB O/N=C/c1ccc(I)o1 28293075 QNVJIYRXICPKAZ-XVNBXDOJSA-N 236.996 1.692 30 40 BDEB O=[N+]([O-])c1ccc(N/N=C/c2cccnc2)nc1 5589194 BNMDYNAUIHWDCM-VGOFMYFVSA-N 243.226 1.831 30 40 BDEB CC(C)c1cc(CN/C(N)=N/C2CC2)on1 95397265 OTVAMKBCFQLIQX-UHFFFAOYSA-N 222.292 1.365 30 40 BDEB CCN(CC(=O)O)Cc1cccc(C#N)c1 38017825 WIKWPPOOFCUBOB-UHFFFAOYSA-N 218.256 1.465 30 40 BDEB CC(=O)[C@H](C#N)C(=S)NC(=O)c1ccccc1 73658753 JMSWYZCHWHNWJZ-JTQLQIEISA-N 246.291 1.473 30 40 BDEB C=CCc1cc([N+](=O)[O-])cc(C=O)c1O 37630350 MZVXMHBNAWVNMO-UHFFFAOYSA-N 207.185 1.841 30 40 BDEB Cc1ccc(S(=O)(=O)[C@H]2C[C@H]2C=O)cc1 217995325 ZOKJHZWUXBBWLS-ONGXEEELSA-N 224.281 1.356 30 40 BDEB N#Cc1ccc(N2CCCC2=O)c(F)c1 89065179 PTKKTMWCOFANJR-UHFFFAOYSA-N 204.204 1.824 30 40 BDEB C=CCN1C[C@@H]2CN(CCC(C)C)C[C@@H]2C1=O 96244999 JDUCSLVHCKFAGV-STQMWFEESA-N 236.359 1.609 30 40 BDEB N#CC1(c2ccc(Cl)cn2)CC(=O)C1 1536191622 IPQXDHKXOQZTHR-UHFFFAOYSA-N 206.632 1.859 30 40 BDEB N#Cc1cc(O)c(Br)cc1O 19075673 LMWBPNZLDVYSEH-UHFFFAOYSA-N 214.018 1.732 30 40 BDEB CCc1ccc(-c2nnn(CC#N)n2)cc1 414729 UKQPTUDBACPHKW-UHFFFAOYSA-N 213.244 1.426 30 40 BDEB CC(=O)Oc1cccnc1C(C#N)C#N 1574920 GXOVWLVFYAGVCH-UHFFFAOYSA-N 201.185 1.138 30 40 BDEB C#CCNC(=O)c1cc(C)ccc1OC 22762364 DTMKAXMWXVOIMZ-UHFFFAOYSA-N 203.241 1.367 30 40 BDEB CN(C)C1=C(Cl)C(=O)c2ncccc2C1=O 4896709 ITWQCYYPIOHYHU-UHFFFAOYSA-N 236.658 1.473 30 40 BDEB C=CCNC(=O)c1cccc(C)c1[N+](=O)[O-] 23681985 GZVNBNNYUBBUTO-UHFFFAOYSA-N 220.228 1.819 30 40 BDEB Cc1ccc([C@H](C#N)c2ccc(NN)nn2)cc1 1400040 KHRPLAATYKUYGE-NSHDSACASA-N 239.282 1.726 30 40 BDEB COC(=O)COc1ccc(C#N)cc1Cl 36393313 IXFBCNJGXFVFBQ-UHFFFAOYSA-N 225.631 1.763 30 40 BDEB CC1(COc2ccccc2C#N)COC1 71911283 VEMGKCZUMBMPBC-UHFFFAOYSA-N 203.241 1.974 30 40 BDEB CC(C)n1nnnc1Sc1nccnc1C#N 72082134 OVCOCDRJLZWQQI-UHFFFAOYSA-N 247.287 1.067 30 40 BDEB C=CCNC(=O)N[C@@H]1CCN(c2ccccc2)C1 72270016 OAZKSHJJRKMWHT-GFCCVEGCSA-N 245.326 1.751 30 40 BDEB C[C@@]1(C(=O)O)CCCN1Cc1ccccc1C#N 79487273 FAUJEOWSYGAXKF-AWEZNQCLSA-N 244.294 1.997 30 40 BDEB CC(C)Oc1c(N)cc(C#N)n1C[C@@H]1CCCO1 225874849 WXXYSNSPIGQFEP-NSHDSACASA-N 249.314 1.908 30 40 BDEB N#Cc1c(Cl)nc(N)n1-c1ccccc1 69949560 RWJKEXFGGHVFPI-UHFFFAOYSA-N 218.647 1.980 30 40 BDEB C=CCNC(=O)Nc1ccc(C(=O)NC)cc1 43673255 XKLXWVOOEUFJHD-UHFFFAOYSA-N 233.271 1.354 30 40 BDEB C=CCN(CC(=O)N1CCC1)C1CCCC1 84638116 VYMMAHPIFKLPOW-UHFFFAOYSA-N 222.332 1.649 30 40 BDEB C=C(Cl)/C=N/C(=O)N[C@H](O)C(=C)Cl 17751803 CQPKEZIEFYDHAY-ZQZRWKAKSA-N 223.059 1.590 30 40 BDEB Cc1nc(NCc2cccc(C#N)c2)n(C)n1 162499568 BXADEFWMXUQOMF-UHFFFAOYSA-N 227.271 1.607 30 40 BDEB C=C(C)c1c(C(N)=O)noc1C(C)(C)O 12363840 VQTZLLPDQBFLMC-UHFFFAOYSA-N 210.233 1.034 30 40 BDEB N#Cc1cccc(NC(=O)N2CCC[C@H](O)C2)c1 35234359 MTJVYIGPXBRUDO-LBPRGKRZSA-N 245.282 1.547 30 40 BDEB CSc1sc2c(N)nc(N)nc2c1C#N 2490007 OKZPACKGVPKZMC-UHFFFAOYSA-N 237.313 1.449 30 40 BDEB CCc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 14143247 LTXDLRDHOYZLOF-UHFFFAOYSA-N 240.266 1.595 30 40 BDEB C#C[C@H](C)OC(=O)c1cccc(C(=O)NC)c1 96442462 QGXFOZBMVMKBEL-VIFPVBQESA-N 231.251 1.225 30 40 BDEB COC(=O)c1cc2ncc(C#N)cc2[nH]1 15446287 ZPCPBWZYUIPQOY-UHFFFAOYSA-N 201.185 1.221 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]2(C=O)C1 259961698 HJAHXDBCKGCCRF-CABZTGNLSA-N 225.288 1.832 30 40 BDEB Cn1/c(=N\N=C\C(=O)O)sc2ccccc21 12912451 ZCLADCIJWYXODG-BFPRWLMKSA-N 235.268 1.211 30 40 BDEB Cc1nn(-c2ccccc2)c(O)c1/C=N/C(=N)N 16249361 UVDSEVOGPFCTEG-VIZOYTHASA-N 243.270 1.199 30 40 BDEB C=CC/N=C1/N=C(CC(=O)OCC)CS1 17196503 CSUANYZLGMEEHL-KHPPLWFESA-N 226.301 1.669 30 40 BDEB COc1cc(/C=N/[N+](C)(C)C)ccc1O 1637923 ZGZHEIXFJLXKAH-UHFFFAOYSA-O 209.269 1.441 30 40 BDEB N/C(=N\O)c1ccccc1N1CCCC1 20075699 WTPHRKBZCVHBRY-UHFFFAOYSA-N 205.261 1.381 30 40 BDEB C=CCNCc1cc(OC)c(OC)c(OC)c1 8469952 QPCCNXISNYIUGC-UHFFFAOYSA-N 237.299 1.988 30 40 BDEB CC(=O)NC(=S)Nc1ccccc1C#N 8555186 GUSZRONJBISHLD-UHFFFAOYSA-N 219.269 1.391 30 40 BDEB N#Cc1ccc[n+](CC(=O)c2ccc(F)cc2)c1 1666164 YHACZTATVNMHAB-UHFFFAOYSA-N 241.245 1.868 30 40 BDEB CCOC(=O)[C@@H](C#N)C(=O)c1ccc(F)cc1 104510413 DHHMSKCLHVABCE-JTQLQIEISA-N 235.214 1.711 30 40 BDEB N#Cc1n[nH]nc1-c1ccc(Cl)cc1 22004877 KBDVIKMDRWVMPM-UHFFFAOYSA-N 204.620 1.997 30 40 BDEB in-vivo CCc1cc(O)n2nc(C)c(C#N)c2n1 8927342 LRQYWTFIXNQPTG-UHFFFAOYSA-N 202.217 1.177 30 40 BDEB in-vitro Cn1c(SCCC#N)nnc1-c1ccncc1 6139406 MKTSMEREEWBESA-UHFFFAOYSA-N 245.311 1.883 30 40 BDEB CS[C@H](C)CCN/C(N)=N/C[C@@H]1CCCO1 65503017 NLAJHTVJBGMMOL-ZJUUUORDSA-N 245.392 1.211 30 40 BDEB N#Cc1ncn(CC(=O)c2ccc(F)cc2)n1 14142954 QWPPPDFRBSZHHR-UHFFFAOYSA-N 230.202 1.172 30 40 BDEB CCO/N=C(\C)c1sc2ncnn2c1C 5952651 WNPNYOUHXYQYRM-WUXMJOGZSA-N 224.289 1.860 30 40 BDEB C[C@@]12CCC(=O)C=C1[C@@](C)(O)[C@H](O)CC2 26280943 ORLGUEREMYIFNG-GRYCIOLGSA-N 210.273 1.188 30 40 BDEB biogenic,in-vitro N#Cc1ccc(CN2CCCC3(C2)OCCO3)o1 97139091 ODTVZPSPJQOVRO-UHFFFAOYSA-N 248.282 1.490 30 40 BDEB NC(N)=N/N=C\c1cccc(Br)c1 31647973 HDBMYFNAHBEHSA-XGICHPGQSA-N 241.092 1.056 30 40 BDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccccc1 218031494 PUBNILRBXYDFOL-GRYCIOLGSA-N 238.308 1.402 30 40 BDEB CCCc1nn(CC(C)C)c(N)c1C#N 87503569 KNVINJXVGJZUBI-UHFFFAOYSA-N 206.293 1.945 30 40 BDEB C[C@H](CO[C@H]1CCOC1)Nc1cc(C#N)ccn1 287956672 SOPFUNYDFCWETL-PWSUYJOCSA-N 247.298 1.559 30 40 BDEB C=CCOC(=O)[C@H](NC(=O)OCC)C(C)C 84794346 KDOHKMLCNLPABR-SECBINFHSA-N 229.276 1.486 30 40 BDEB C=CCN(C)C(=O)NC[C@@H](C)Cn1cccn1 153948264 PSYPKETYOXUDLM-LLVKDONJSA-N 236.319 1.347 30 40 BDEB C[C@H](Oc1cccc(Cl)c1)C(=O)NCC#N 51018314 MOHVKLJFRLZGTH-QMMMGPOBSA-N 238.674 1.747 30 40 BDEB Cc1cc(C/N=C(/N)NC2CC2)ccc1F 95958190 WSLUZQRGHBLQRO-UHFFFAOYSA-N 221.279 1.701 30 40 BDEB CC[C@]1(c2ccccc2)NC(=O)N(CC#N)C1=O 3462115 SAUOPQHAENKSCC-CYBMUJFWSA-N 243.266 1.367 30 40 BDEB C=CCN(CC=C)C(=O)[C@H]1CCCNC1 19503108 KZSGYNYPRLFBJH-NSHDSACASA-N 208.305 1.187 30 40 BDEB CN(CC#N)C(=O)c1ccn(-c2ccccc2)n1 65592346 UDJCTVIHWKOCQB-UHFFFAOYSA-N 240.266 1.468 30 40 BDEB C=CCN1C(=O)CC[C@]12CCCN[C@H]2CC 306145001 ZULYZEPAHPCQFI-AAEUAGOBSA-N 222.332 1.696 30 40 BDEB COC(=O)CCc1ccc(OC[C@@H]2CO2)cc1 39377353 BDCUIFGTTIEBLT-GFCCVEGCSA-N 236.267 1.570 30 40 BDEB in-vitro CC(C)N1CCN(c2ccc(C#N)cn2)CC1 35216016 UBQZYDDWRZOIRO-UHFFFAOYSA-N 230.315 1.484 30 40 BDEB Cc1ccnc(S(=O)(=O)/N=C(\O)C(C)C)c1 79306279 WLXULLJGXMRIAW-UHFFFAOYSA-N 242.300 1.691 30 40 BDEB C#CCNC(=O)N[C@H]1CCc2ccccc21 32843820 BQEONHILVHUDEX-LBPRGKRZSA-N 214.268 1.606 30 40 BDEB C=CCC[C@H](O)CN1CCC[C@@H]([C@@H](C)O)C1 195546612 JZDDUWCUHABRTD-UPJWGTAASA-N 227.348 1.406 30 40 BDEB O=C(CCCc1ccccc1)NC[C@@H]1CO1 95097079 DJBNVVWAXBSGRC-GFCCVEGCSA-N 219.284 1.524 30 40 BDEB N/C(=N/C1CC1)NCCCOc1ccccc1 52091934 YVYHXVJDYQOGQB-UHFFFAOYSA-N 233.315 1.522 30 40 BDEB CC[C@@H](C)/N=C(/N)NCCCCN(C)C(C)C 58304769 ORVTZDPUDBAMDY-GFCCVEGCSA-N 242.411 1.810 30 40 BDEB CCCCCCCCNC(=O)[C@@H](C)O 1712703 QGZRRRDVKLFCCS-SNVBAGLBSA-N 201.310 1.844 30 40 BDEB C[C@H]1CN(c2ncc(/C=N\O)s2)C[C@H](C)O1 100913395 ROFRUFGXDYFUTF-PTWXPENASA-N 241.316 1.565 30 40 BDEB CC(C)Oc1ncccc1CN/C(N)=N/C1CC1 52044741 MKPBGQWOMLSZTC-UHFFFAOYSA-N 248.330 1.436 30 40 BDEB N#Cc1ccc(NC(=O)NCc2cc[nH]n2)cc1 32927901 KAUHPVMASXJMIG-UHFFFAOYSA-N 241.254 1.603 30 40 BDEB CC(=O)n1nnc(CC#N)c1-c1ccccc1 1710316 HMHMCNZHCXHSGD-UHFFFAOYSA-N 226.239 1.671 30 40 BDEB C/N=C(/N)NCCCCN(C)c1ccccc1 58304738 KOWFRPCKKCMQMW-UHFFFAOYSA-N 234.347 1.437 30 40 BDEB C[C@@H](CC#N)NC(=O)CCc1ccccc1O 58341261 CGZBILHBAYIWHS-JTQLQIEISA-N 232.283 1.743 30 40 BDEB C[C@H](CC#N)NC(=O)Cc1cn2ccsc2n1 58393873 KXKTWSQLKAMQLU-MRVPVSSYSA-N 248.311 1.357 30 40 BDEB C#CCNC(=O)N1CCc2cc(OC)ccc21 58482590 SQDRODNWXPTWKP-UHFFFAOYSA-N 230.267 1.401 30 40 BDEB N#CCSc1nsc(SCC#N)n1 4008980 DEINMJVIGSQZRF-UHFFFAOYSA-N 228.327 1.769 30 40 BDEB CN(CCC#N)[C@H](CCO)c1ccccc1 75898134 IVOVQVSEHJSBTF-CYBMUJFWSA-N 218.300 1.956 30 40 BDEB Cc1cn2c(n1)CC[C@H](NC(=O)C(C)(C)C#N)C2 72279023 GPADVRVDMWMPBZ-JTQLQIEISA-N 246.314 1.172 30 40 BDEB N#C[C@H]1CN(c2cccc(Cl)c2)CC1=O 72206674 GILXAQVWRBQZAX-QMMMGPOBSA-N 220.659 1.869 30 40 BDEB N#Cc1ccc(OC[C@@H]2CC2(F)F)nc1 96515615 ABIBHPWJKOWAFH-QMMMGPOBSA-N 210.183 1.987 30 40 BDEB Cc1nc(C(=O)N(C)C2(C#N)CCC2)cs1 49313777 MEJOARAXFKKYQR-UHFFFAOYSA-N 235.312 1.970 30 40 BDEB Cc1nnc(N2CCSCC2)c(C#N)c1C 40221107 ISSPAMJBISZONA-UHFFFAOYSA-N 234.328 1.518 30 40 BDEB CN1CCCN(c2ccc(C#N)cn2)CC1 20246539 NHPUQCLXYUTUAT-UHFFFAOYSA-N 216.288 1.095 30 40 BDEB in-vitro c1ccc2c(c1)CC/C2=N\OC[C@@H]1CO1 17861820 MPOHYJRZDMKDNL-ZFEMDRMUSA-N 203.241 1.752 30 40 BDEB O=S1(=O)CC/C(=N\O)c2ccccc21 100241493 WBAJTBLIYAEXCU-CSKARUKUSA-N 211.242 1.042 30 40 BDEB Cc1sc2ncn(CC#N)c(=O)c2c1C 144664 GCWJVKKFIHJOJF-UHFFFAOYSA-N 219.269 1.598 30 40 BDEB COc1cccc[n+]1CC(=O)c1ccccc1 1556839 ZCGBIFRQTAEMEL-UHFFFAOYSA-N 228.271 1.866 30 40 BDEB Cc1nn(CCC#N)cc1Br 2390437 NNPOKUNWJFJHBG-UHFFFAOYSA-N 214.066 1.868 30 40 BDEB COc1cc(/C(C)=N/N(C)C)ccc1O 104076798 GHDRWVIVQLRPTP-XYOKQWHBSA-N 208.261 1.686 30 40 BDEB C=C(C)CN1CCC[C@H](C(=O)NCC2CC2)C1 47979808 LTQHSXXBOGJJBW-ZDUSSCGKSA-N 236.359 1.801 30 40 BDEB Cn1cc(C#N)cc1C(=O)NCc1cccnc1 80926291 ZEWHGWIXNUQNFM-UHFFFAOYSA-N 240.266 1.222 30 40 BDEB N#Cc1cc(N)ccc1NCCc1cnc[nH]1 20134925 KZJKTCHZSQRMCL-UHFFFAOYSA-N 227.271 1.518 30 40 BDEB C#CCNC(=O)NC(C)(C)c1ccc(F)cc1 78403057 HHPAHDKXYRUKCZ-UHFFFAOYSA-N 234.274 1.993 30 40 BDEB COc1cc(C#CC(C)(C)O)cc(OC)c1 95631965 YYAOFIUXGLNBGE-UHFFFAOYSA-N 220.268 1.826 30 40 BDEB COc1ccc(OC)c(C#C[C@@H](C)O)c1 95632960 CQUGZJJHMFXAPE-SECBINFHSA-N 206.241 1.436 30 40 BDEB COCC[C@@H]1COCCN1c1cccc(C#N)n1 292407209 SFUVPBZHSSUXNK-GFCCVEGCSA-N 247.298 1.195 30 40 BDEB C#C[C@H](C)NC(=O)OCc1ccccc1 95774739 PKTVPNRRPSWWMS-JTQLQIEISA-N 203.241 1.935 30 40 BDEB CC(C)(C)OC(=O)N[C@H]1COC[C@@H](C#N)C1 261356437 UCPORZVNQYIJOR-RKDXNWHRSA-N 226.276 1.440 30 40 BDEB C=C/C(C)=N/NS(=O)(=O)c1ccc(C)cc1 16928511 CYAJIWLPEKSIIZ-ZRDIBKRKSA-N 238.312 1.835 30 40 BDEB C[C@H](C#N)N1CCN(c2ccccc2)CC1 19935124 PVCSUZKSLCHICC-GFCCVEGCSA-N 215.300 1.721 30 40 BDEB N#CCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1 4508198 AFRRTBVHVZPJFI-SNAWJCMRSA-N 231.211 1.248 30 40 BDEB CCN(CC)c1ccccc1/C(N)=N/O 20075711 AWRDQZVDUGULLH-UHFFFAOYSA-N 207.277 1.627 30 40 BDEB COC(=O)[C@@H]1CNC[C@H]1c1ccccc1C#N 56958572 ZIIAJWIJCRPMII-NWDGAFQWSA-N 230.267 1.034 30 40 BDEB C/C(=N\c1cc(C)n[nH]1)[C@H]1CCOC1=O 100919853 JAPVQIZRYDYWMZ-XAPLUZPNSA-N 207.233 1.374 30 40 BDEB C#CCNC(=O)N(C1CC1)[C@@H](C)c1cccnc1 96431303 IDMGSJKYIDPLQY-NSHDSACASA-N 243.310 1.950 30 40 BDEB N#CCCN1CCCC[C@@H]1Cn1cccn1 71876974 RZVYYQIILVRQNB-GFCCVEGCSA-N 218.304 1.651 30 40 BDEB C=C(C)CN1Cc2ccccc2C[C@H]1C(N)=O 71921859 PIKDNFQFAICWAI-ZDUSSCGKSA-N 230.311 1.475 30 40 BDEB CCOC(=O)c1cn2cccc(C#N)c2n1 89201723 OPZHQVQWYMSQSZ-UHFFFAOYSA-N 215.212 1.383 30 40 BDEB in-vitro CC(C)(C)OC(=O)N[C@H](C=O)C[C@H]1CCCO1 1554770413 WCXIEBYEAQBJHE-VHSXEESVSA-N 243.303 1.648 30 40 BDEB CCn1nc(C(F)(F)F)c(C#N)c1N 218051518 DMFWBWJDYZMRGA-UHFFFAOYSA-N 204.155 1.376 30 40 BDEB Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@H]2C=O)cc1 225662904 ITKJPFLNWMFZBT-SDDRHHMPSA-N 238.308 1.321 30 40 BDEB COc1cccc(-c2n[nH]nc2C#N)c1 82326853 PLOOXLZIGFQICI-UHFFFAOYSA-N 200.201 1.352 30 40 BDEB C[C@@]12CC[C@@H]3C[C@]1(C#N)[S@](=O)C[C@]32C 252495738 OYLRLYPKZILIRL-YNXVLUOKSA-N 209.314 1.837 30 40 BDEB C[Si](C)(C)C#Cc1cnc2c(c1)OCC(=O)N2 725327919 XKAKNMWNVCXGFI-UHFFFAOYSA-N 246.342 1.641 30 40 BDEB CC(C)(C)OC(=O)N1CCC2(C=O)CC1C2 953105998 PHIQNGQZHIOIHZ-UHFFFAOYSA-N 225.288 1.975 30 40 BDEB C#C[C@@H](OC(=O)c1cncc(F)c1)C1CC1 97230463 ZACOYKYPPQOOEI-LLVKDONJSA-N 219.215 1.789 30 40 BDEB C[C@@]1(/N=C/c2ccoc2)CCS(=O)(=O)C1 5677628 DNCRDXJPCGNFCV-VUUNSECVSA-N 227.285 1.276 30 40 BDEB C(=N/N=C1NCCN1)\c1ccc2ccccc2c1 1645640 YGUBABMYJVJMMM-LICLKQGHSA-N 238.294 1.723 30 40 BDEB COc1ncccc1CNc1ccc(C#N)cn1 32779276 CIUIODVWIYBRRS-UHFFFAOYSA-N 240.266 1.969 30 40 BDEB C#CCNC(=O)NCCc1ccc(OC)cc1 32862651 LXWNWBNPTNGQBE-UHFFFAOYSA-N 232.283 1.170 30 40 BDEB COC(=O)C(C)(C)c1ccc(C#CCCO)cc1 2583555 QZGRXTVHAIGNKD-UHFFFAOYSA-N 246.306 1.871 30 40 BDEB in-vitro O=C1CCCC2=C1[C@@H]1CCC[C@](O)(C1)O2 100370223 ZPAFPTCWXXUNSP-PRHODGIISA-N 208.257 1.903 30 40 BDEB N#Cc1ccc(C(=O)N2CCC(CN)CC2)cc1 44513010 REYKXBTVPPJYHO-UHFFFAOYSA-N 243.310 1.369 30 40 BDEB C#CCNC(=O)/C=C/c1ccc(OC)c(OC)c1 12973832 DGLCRRKUXKFLMY-SOFGYWHQSA-N 245.278 1.466 30 40 BDEB N#Cc1ncn(Cc2ccc(Cl)cc2)n1 14142937 TXJKPKBIHZFNKG-UHFFFAOYSA-N 218.647 1.851 30 40 BDEB C#CCNC(=O)COc1ccc2c(c1)CCC2 9254107 AMMYEDHTRJFTCW-UHFFFAOYSA-N 229.279 1.304 30 40 BDEB COc1ccc(C(=O)O[C@H](C)C#N)c(O)c1 7396601 YDIPDBZQZBYTMX-SSDOTTSWSA-N 221.212 1.470 30 40 BDEB COc1ccccc1-c1n[nH]nc1C#N 75601479 YNRNLHOOHDGBFN-UHFFFAOYSA-N 200.201 1.352 30 40 BDEB COC(=O)[C@@H]1O[C@@]1(C)c1ccc(F)cc1F 84324288 IZJFPUGFJAOYSF-ONGXEEELSA-N 228.194 1.752 30 40 BDEB CC1=C[C@@H](Oc2ccc(C#N)cc2)OC1=O 147248960 UUFNYHLSDRHEEM-NSHDSACASA-N 215.208 1.766 30 40 BDEB CC/N=C(\NCC)NC[C@@]1(C)CCCS1 97227744 VIMBKUHTMFPBJO-LLVKDONJSA-N 229.393 1.847 30 40 BDEB c1ccc(CO[C@H]2[C@@H]3O[C@@H]3[C@@H]3OC[C@H]2O3)cc1 14987384 YVZYNXNBLFZJNU-NAWOPXAZSA-N 234.251 1.094 30 40 BDEB N#C[C@@H](c1ccccc1F)N1CCOCC1 19934199 KHOOZWWRHRTHFL-LBPRGKRZSA-N 220.247 1.723 30 40 BDEB N#Cc1ccnc(OCC(F)(F)F)c1 19441746 MZMHDUGIMFIZLK-UHFFFAOYSA-N 202.135 1.894 30 40 BDEB in-vitro CC1(C)CC(=O)C/C(=N/c2nn[nH]n2)C1 5257555 RFOZESXZMOGJHC-POHAHGRESA-N 207.237 1.051 30 40 BDEB C[C@@H](C#N)Sc1nnnn1C1CCCC1 40468483 HHQVIQBXQVBXTD-ZETCQYMHSA-N 223.305 1.792 30 40 BDEB CNC(=S)N/N=C/c1c(F)cccc1F 3287459 UJYMQICVOZEGSD-WLRTZDKTSA-N 229.255 1.393 30 40 BDEB C/[N+]([O-])=C/c1cccc(-c2ccccn2)n1 36724589 HEQBAEGJLJAQGG-DHDCSXOGSA-N 213.240 1.703 30 40 BDEB N#CC1(N2CCOCC2)Cc2ccccc2C1 37374900 QPJQOTYWWDHOPP-UHFFFAOYSA-N 228.295 1.380 30 40 BDEB COC(=O)CC(=O)c1cccc(C#N)c1 84199428 ZOAIIXLGOOLTPF-UHFFFAOYSA-N 203.197 1.304 30 40 BDEB CC(C)Cn1nc(C2CC2)c(C#N)c1N 225834200 WNMIYHOZSHPKSP-UHFFFAOYSA-N 204.277 1.870 30 40 BDEB N#Cc1cccnc1O[C@@H]1CN2CCC1CC2 259375024 GUIWPLXZOSOKFN-GFCCVEGCSA-N 229.283 1.426 30 40 BDEB C=CCCC(=O)N1CC[C@@H](OCC2CC2)C1 390831904 VVYFVQHIIDVUNM-GFCCVEGCSA-N 223.316 1.980 30 40 BDEB C/N=C(/NC)NC[C@H](OC)c1ccc(F)cc1 72914093 SJIYLCVCJQVHHR-NSHDSACASA-N 239.294 1.308 30 40 BDEB C=CCNC(=S)Nc1ccccc1C(=O)O 205313436 IIKDPLUKDPUGQB-UHFFFAOYSA-N 236.296 1.857 30 40 BDEB CN(C)/C=C\C(=O)c1cccc(C#N)c1 102660228 SLKQIWXTDLZLPZ-SREVYHEPSA-N 200.241 1.816 30 40 BDEB CCN(CC)[C@H]1C(=O)N[C@H]1C#Cc1ccccc1 1651622 CNJGEBDMMZACBG-UONOGXRCSA-N 242.322 1.247 30 40 BDEB O=C(O)c1ccccc1/C=N\N=c1/cccc[nH]1 4974634 KTLKQLVQCFUCET-DHDCSXOGSA-N 241.250 1.648 30 40 BDEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/C(N)=O 100366745 CLECQSUTSRPRMN-UCNCVTQBSA-N 207.273 1.423 30 40 BDEB N#Cc1ccccc1[C@@H](C#N)n1cncn1 1396668 CJRJBHQEZZCYQD-LLVKDONJSA-N 209.212 1.263 30 40 BDEB CN(CC(=O)NCCC#N)Cc1ccccc1 58007400 ZBMYVYUGCUGPGJ-UHFFFAOYSA-N 231.299 1.148 30 40 BDEB O=C(/C(Cl)=N\O)c1ccc(O)c(O)c1 104327968 ZSVQBNPIBKJYIE-CSKARUKUSA-N 215.592 1.307 30 40 BDEB Cc1ccccc1-c1noc(=O)n1CC#N 58283004 CRZDTVCZRLPFAN-UHFFFAOYSA-N 215.212 1.335 30 40 BDEB OC1(C#CC#CC2(O)CCCC2)CCCC1 2121790 UOUCEWJFYFFIKW-UHFFFAOYSA-N 218.296 1.603 30 40 BDEB C=CCNS(=O)(=O)c1cccc(C)c1 3295225 NORUTKSQIQZXPB-UHFFFAOYSA-N 211.286 1.459 30 40 BDEB CCCOc1ccc(/C=N/n2cnnc2)cc1 2278779 ICFLVFHXIYLEBL-OVCLIPMQSA-N 230.271 1.949 30 40 BDEB CC[C@@H](C)/C(O)=N/S(=O)(=O)N1CCCCC1 48869724 QKBVAXVAGIVSFQ-SECBINFHSA-N 248.348 1.720 30 40 BDEB N#CCNC(=O)/C=C/c1ccc2c(c1)OCO2 4508203 LLNDJXDJFCGUHZ-DUXPYHPUSA-N 230.223 1.068 30 40 BDEB CN(CC#N)C(=O)Cc1ccc2c(c1)CCC2 69538356 USPLRXDTXADLGG-UHFFFAOYSA-N 228.295 1.700 30 40 BDEB C#CCNc1c(F)cc(C(=O)O)cc1F 63004035 BSHPQNPRJKROBP-UHFFFAOYSA-N 211.167 1.708 30 40 BDEB C#CCOC(=O)c1[nH]c2c(c1C)C(=O)CCC2 60711423 DBGAXEOFDVPYSO-UHFFFAOYSA-N 231.251 1.632 30 40 BDEB N#Cc1cccc(C(=O)Nc2cnoc2)c1 60393509 RRIMYAZNHYFNMP-UHFFFAOYSA-N 213.196 1.799 30 40 BDEB COc1cc2c(CC#N)c(C(=O)O)[nH]c2cn1 30678214 AMKAGURTLGTPNF-UHFFFAOYSA-N 231.211 1.336 30 40 BDEB C=CCNC(=O)c1c[nH]c2ccccc2c1=O 32649652 RTSXHORDXYTBMK-UHFFFAOYSA-N 228.251 1.444 30 40 BDEB CCC/N=C(\N)Nc1ncccc1[N+](=O)[O-] 225240584 BNKHZOCJMRHKPV-UHFFFAOYSA-N 223.236 1.126 30 40 BDEB CC(=O)N1c2ccccc2[C@@H]2O[C@@H]2[C@@H]1C 196286069 HUYBYZOPWRMUER-BPTDKIDVSA-N 203.241 1.882 30 40 BDEB COC(=O)c1ccc(C(=O)/C=C\N(C)C)cc1 97447417 LRDCVLADWWVIHL-HJWRWDBZSA-N 233.267 1.731 30 40 BDEB C=CCN(C(=O)[C@H]1C[C@H]1C(=O)O)C1CCCC1 37834035 JAEUQBRVMXTZLU-WDEREUQCSA-N 237.299 1.664 30 40 BDEB O=C(C[n+]1ccccc1/C=N\O)c1ccccc1 5119145 LMUORJCAGYFLDV-UHFFFAOYSA-O 241.270 1.665 30 40 BDEB CCN(CC)c1ccc(/C=N/N=C(N)N)cc1 5422341 USSKVRINIDXTJL-OQLLNIDSSA-N 233.319 1.140 30 40 BDEB in-vitro N#Cc1ccc(NCCCO)c([N+](=O)[O-])c1 32533579 LFVCWAFESVHENQ-UHFFFAOYSA-N 221.216 1.261 30 40 BDEB COc1cc(OC)c2ncc(C#N)c(O)c2c1 100464090 OBTACCPRZUTOOC-UHFFFAOYSA-N 230.223 1.829 30 40 BDEB in-vitro CCc1nnc(N/N=C/c2cccc(F)c2)n1N 6451330 HSVQHMKRPXFMST-VGOFMYFVSA-N 248.265 1.139 30 40 BDEB N#CCNC(=O)CSc1ccc(F)c(F)c1 58412444 VFDAJYVQFPCKQJ-UHFFFAOYSA-N 242.250 1.697 30 40 BDEB Cc1ccc(O[S@+](C)(=O)N(C)C)cc1 104092536 IMEWXLSCFGPPJL-AWEZNQCLSA-N 214.310 1.895 30 40 BDEB N#CCn1c(-c2ccncc2)nc(C#N)c1C#N 72284448 QPUUMBCRXZGNEF-UHFFFAOYSA-N 234.222 1.212 30 40 BDEB C=CCN1C(=O)N/C(=C/C=C/c2ccco2)C1=O 409135352 UNPJPNUZLYOJDD-RBMCBPMHSA-N 244.250 1.915 30 40 BDEB N#Cc1ccc(F)c(CNCCn2cccn2)c1 42541076 TUZKFVMRDYSHEJ-UHFFFAOYSA-N 244.273 1.684 30 40 BDEB CO[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@H]1C=O 218282307 RAZFYGCFPCQZSU-UWVGGRQHSA-N 239.658 1.269 30 40 BDEB C/N=C(\N)NCc1nc(C(F)(F)F)cs1 195530763 CZENRESNAGKIFA-UHFFFAOYSA-N 238.238 1.196 30 40 BDEB C=CCC[C@@H](O)CN1CCC[C@@H]1C(C)(C)O 96486811 ZQPBUUQXJBQKMX-VXGBXAGGSA-N 227.348 1.549 30 40 BDEB CN(C)c1ccc(COC[C@H]2CO2)cc1 95096152 INCKFOUJLNMXQO-LBPRGKRZSA-N 207.273 1.668 30 40 BDEB C(=N\N=C\c1cccnc1)\c1ccccn1 12495637 VZJYNHKJKDXCLF-TYVLLQCESA-N 210.240 1.930 30 40 BDEB N#Cc1ccc(N2CCC(O)CC2)c([N+](=O)[O-])c1 12633467 NBUNAMRYMSSTJE-UHFFFAOYSA-N 247.254 1.428 30 40 BDEB CC(C)(C)OC(=O)[C@@H]1CCN[C@H](C#N)C1 39583281 VJOOKFRIALMVBT-BDAKNGLRSA-N 210.277 1.220 30 40 BDEB CN(C)C(=NC[C@H]1CC=CCC1)N(C)C 195529975 SGJOCDJRJCNMTB-NSHDSACASA-N 209.337 1.822 30 40 BDEB CCc1c(C)[nH]c2c(C#N)c(C)nn2c1=O 100261253 ZCAHZFVKTFERAJ-UHFFFAOYSA-N 216.244 1.074 30 40 BDEB in-vitro N#Cc1ccccc1CN1CCCC[C@H]1CO 42222035 HGZKNPKVZCRTHF-AWEZNQCLSA-N 230.311 1.905 30 40 BDEB CC(=O)C1=C(C)O[C@@]2(O)c3ccccc3C[C@@]12O 4551425 QKHMUNCINCWECS-KGLIPLIRSA-N 246.262 1.012 30 40 BDEB CN(C)c1cc[n+](CC(=O)c2ccccc2)cc1 6177381 IOCMJYSYRZVNMT-UHFFFAOYSA-N 241.314 1.923 30 40 BDEB N#C[C@H]1C(=O)CC(=O)C[C@@H]1c1ccccc1 100364981 HDOYKMMLTJTTEK-VXGBXAGGSA-N 213.236 1.842 30 40 BDEB CC(C)(C)c1cc(=O)n2c(C#N)c(C#N)nc2[nH]1 2633311 YYMUPVOQOOOJLA-UHFFFAOYSA-N 241.254 1.063 30 40 BDEB Cc1cnc(N/N=C/c2cccs2)[nH]c1=O 4159613 VZUSKOYRCPENNO-WUXMJOGZSA-N 234.284 1.586 30 40 BDEB Cc1cc(CN(C)c2ccc(C#N)nc2)no1 91429332 WFPMETQQWWOIKG-UHFFFAOYSA-N 228.255 1.886 30 40 BDEB C[C@H](NC[C@H](C#N)CCC#N)[C@@H](C)n1cccn1 72269889 LIHKPULQHLYWOV-XQQFMLRXSA-N 245.330 1.866 30 40 BDEB CCc1ccccc1OCC(=O)N[C@H](C)C#N 89289590 NUOBZTIGNDANQY-SNVBAGLBSA-N 232.283 1.656 30 40 BDEB CCOC(OCC)/C(C)=N\[N+](C)(C)C 31946844 KGQNFXXUJCJEON-LUAWRHEFSA-N 203.306 1.468 30 40 BDEB Cc1cccc(N2CC(=O)[C@@H](C#N)C2)c1C 72206641 SWWZLFCMFRRRDR-NSHDSACASA-N 214.268 1.832 30 40 BDEB COC(=O)c1ccc(C)cc1OCC#N 217374353 RKGLWYLNEIHNDY-UHFFFAOYSA-N 205.213 1.684 30 40 BDEB c1ccc(-c2nnc(N=C3NCCN3)s2)cc1 38327874 QUPSGPOQABDZPA-UHFFFAOYSA-N 245.311 1.385 30 40 BDEB Cc1ccc(S(=O)(=O)[C@@H]2C[C@H]2C=O)cc1 217995249 ZOKJHZWUXBBWLS-GXSJLCMTSA-N 224.281 1.356 30 40 BDEB COc1cc(C#N)c(Cl)cc1OCC(=O)O 218294693 ZDDGOKFFSMGYJY-UHFFFAOYSA-N 241.630 1.684 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](C#N)[C@@H](O)C1 84238934 KUAAPLIYEFPNBA-BDAKNGLRSA-N 226.276 1.128 30 40 BDEB C[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1N(C)C 78895459 MWGLVJFOXORZIY-VXGBXAGGSA-N 249.358 1.479 30 40 BDEB N#Cc1ncc(Cc2ccccc2)nc1C#N 337890 DNHHMCCHHKLHOQ-UHFFFAOYSA-N 220.235 1.811 30 40 BDEB N#C[C@H](c1ccccc1)[C@@H]1N[C@H](C(=O)O)CS1 5575289 QTKKXJDUWHUMDJ-OUAUKWLOSA-N 248.307 1.409 30 40 BDEB COC(=O)[C@H](C#N)c1ccccc1[N+](=O)[O-] 161442 NSMXJMPKVCIXCH-MRVPVSSYSA-N 220.184 1.375 30 40 BDEB biogenic,in-vitro C#CCOc1ccc(OC)c(C(C)=O)c1 97379556 PZWNAKLWHAKMLY-UHFFFAOYSA-N 204.225 1.910 30 40 BDEB Cc1ccc(NC(=O)C[n+]2ccccc2)cc1 1829086 OTSZXAQEBMPJAL-UHFFFAOYSA-O 227.287 1.921 30 40 BDEB N#Cc1cc(C(C#N)C#N)c(O)cc1C(C#N)C#N 6862773 RKMVNPCIPHHNMM-UHFFFAOYSA-N 247.217 1.525 30 40 BDEB C=CCO[C@@H]1CCN(C(=O)c2cncc(O)c2)C1 96502618 QFDKRDFSEXBOLG-GFCCVEGCSA-N 248.282 1.204 30 40 BDEB CN(C)CCCCCCC(=O)/C=N/O 2220813 RLCJXTDZCDTLQI-PKNBQFBNSA-N 200.282 1.528 30 40 BDEB Cc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)s1 11905852 RFGYGUNKCIHTCD-VZUCSPMQSA-N 249.299 1.289 30 40 BDEB CC(C)(C)C(=O)N1CCN(CCCC#N)CC1 71950293 PYWLSLCZJDIOHI-UHFFFAOYSA-N 237.347 1.480 30 40 BDEB Cn1cc(C#N)c2cc(C(=O)O)cnc21 72190679 CEXOQDQNAQGJNX-UHFFFAOYSA-N 201.185 1.143 30 40 BDEB C(=N/c1nncs1)\Nc1nncs1 17164729 KVOZCHMPXZDMOP-UHFFFAOYSA-N 212.263 1.162 30 40 BDEB Cc1cc2c(cc1[N+](=O)[O-])N(CC#N)CC2 95459855 GJBBCJMPVIBNLE-UHFFFAOYSA-N 217.228 1.789 30 40 BDEB N#CCN1C(=O)COc2ccc(Cl)cc21 36923509 NYWPHMKHKNSBND-UHFFFAOYSA-N 222.631 1.589 30 40 BDEB COC(=O)c1cc(CC(C)C)[nH]c(=O)c1C#N 225724659 OPSBTXJBJPDTSH-UHFFFAOYSA-N 234.255 1.232 30 40 BDEB COC(=O)[C@@H]1O[C@@]1(C)c1ccc(F)c(F)c1 84324140 YBQPGIINHVKEHK-ONGXEEELSA-N 228.194 1.752 30 40 BDEB Cn1cc2ccc(/C(Cl)=N/O)cc2n1 514252409 OIAADGANQSGZAU-XFXZXTDPSA-N 209.636 1.948 30 40 BDEB C#CCOC[C@@H](O)CNC(C)(C)CC(C)(C)C 96305982 LMQPIYCHWASZDZ-LBPRGKRZSA-N 241.375 1.802 30 40 BDEB COCC1(C(=O)Nc2cc(C#N)ccn2)CCC1 332424962 HCUFFWWYWULENR-UHFFFAOYSA-N 245.282 1.708 30 40 BDEB C[C@H]1[C@H]2C[C@H](C/C2=N/NC(N)=S)C1(C)C 4417186 FFVDDDDYYODYEL-GWENVTBRSA-N 225.361 1.878 30 40 BDEB Cc1nn(C/C(N)=N/O)c(C)c1Br 12357384 SUMHLVREPKLBKM-UHFFFAOYSA-N 247.096 1.009 30 40 BDEB N/C(=N\O)c1cc(F)c(F)c(F)c1F 2547534 FYSKLIUZFWXKMX-UHFFFAOYSA-N 208.114 1.338 30 40 BDEB N#CCCN(CCC#N)c1ccncc1 100471516 NOBXIFMVFNTKIW-UHFFFAOYSA-N 200.245 1.715 30 40 BDEB COC(=O)/C(O)=C/C(=O)c1ccccc1F 3888456 VTQKWBYSGWDQQQ-POHAHGRESA-N 224.187 1.623 30 40 BDEB C/C(=N\NS(=O)(=O)c1ccccc1)C(C)C 5081737 AVBGVWZNZCDRDH-ZRDIBKRKSA-N 240.328 1.997 30 40 BDEB C=CCNc1nc(C(=O)OCC)cs1 4290649 PFGIVCNFWXBOPM-UHFFFAOYSA-N 212.274 1.918 30 40 BDEB C/C(=N\Nc1nnn[nH]1)c1c[nH]c2ccccc12 4785747 PYOWRQCKXZIXER-NTUHNPAUSA-N 241.258 1.517 30 40 BDEB COCC(=O)[C@@H](C#N)c1ccc(OC)cc1 9592625 STXFMNUTABQCQW-NSHDSACASA-N 219.240 1.518 30 40 BDEB CC(=O)NC1CCN(c2ccc(C#N)cc2)CC1 96999984 FFNJGLOJHRPEOO-UHFFFAOYSA-N 243.310 1.663 30 40 BDEB C/N=C(/NCCCN(C(C)C)C(C)C)N(C)C 95963373 AEUBTZPYFIXXFZ-UHFFFAOYSA-N 242.411 1.632 30 40 BDEB C=CCSc1nc(N)c(C#N)c(CC)n1 225891427 LFTLPLPBSBPCRD-UHFFFAOYSA-N 220.301 1.771 30 40 BDEB C#CCC(C)(C(=O)OCC)C(=O)OCC 34188479 BAFKITGIBLTYMM-UHFFFAOYSA-N 212.245 1.142 30 40 BDEB CC(=O)c1cc(NC(=O)CC#N)ccc1F 335951549 PBOWNMHOXDBYJT-UHFFFAOYSA-N 220.203 1.880 30 40 BDEB CC[C@](Br)(C#N)S(=O)(=O)CC 96522103 VGKOHBFMVIASQD-ZCFIWIBFSA-N 240.122 1.446 30 40 BDEB Cc1nc(CN2CCC(C#N)CC2)co1 675008078 WKHOFXPGJGCCGL-UHFFFAOYSA-N 205.261 1.719 30 40 BDEB C#CCNC(=O)c1cc(Cl)ccc1O 12977310 ZGSRAQISQJMOTR-UHFFFAOYSA-N 209.632 1.409 30 40 BDEB Cc1nc(N=C(N)N)nc2c(Cl)cccc12 16971854 VPXDNWYQGDRGJM-UHFFFAOYSA-N 235.678 1.497 30 40 BDEB C[C@@H]1CN(c2ccc(C#N)cn2)C[C@@H](C)O1 19423585 FDZTWMJSWLBPGH-NXEZZACHSA-N 217.272 1.567 30 40 BDEB COC[C@@H](C)OS(=O)(=O)c1ccc(N)cc1 20155404 YTPHPNMLVPXNCE-MRVPVSSYSA-N 245.300 1.009 30 40 BDEB C#CCNC(=O)[C@@H](C)Nc1ccc(C)c(C)c1 20364882 XFESQBAUAMDRBO-GFCCVEGCSA-N 230.311 1.853 30 40 BDEB Cc1c(C=O)c(Cl)n(C)c(=O)c1C#N 3265884 SIVWIBYTOLEQOZ-UHFFFAOYSA-N 210.620 1.031 30 40 BDEB CN/C(S)=N/N=C/c1ccc(C(=O)O)cc1 1968627 KZUPPLAKFHNYDV-WUXMJOGZSA-N 237.284 1.224 30 40 BDEB CC1=C[C@H]2CC[C@@H]1C1=C2C(=O)C=CC1=O 101047724 UIWICLFQGRBXIP-BDAKNGLRSA-N 200.237 1.977 30 40 BDEB C1CNC(SC[C@@H]2C[C@@H]3C[C@@H]2[C@H]2O[C@H]32)=N1 103902310 ZFGPXHJCMIGPJI-SOYHJAILSA-N 224.329 1.102 30 40 BDEB O=C1C=CC(=O)C23[C@H]4C=C[C@H]5C4C4[C@H](C=C[C@@H]42)C153 104289098 GBOQAUCZOYPVJT-CQEJHACOSA-N 236.270 1.545 30 40 BDEB C=CCNC(=O)COc1ccc(C#N)cc1 3308284 VFRVQEDKQGZYIY-UHFFFAOYSA-N 216.240 1.239 30 40 BDEB CNC(=O)[C@H](C)Oc1ccc(C#N)cc1 8944967 XMZHPARKMGUZKJ-QMMMGPOBSA-N 204.229 1.072 30 40 BDEB C=C(CO)[C@@H]1Cc2cc(C(C)=O)ccc2O1 13378416 JRWKMIYLVXKKAN-ZDUSSCGKSA-N 218.252 1.741 30 40 BDEB endogenous,in-man N#CCC(=O)N1CCN(Cc2ccccc2)CC1 19514348 RDOXBAQERUMMSO-UHFFFAOYSA-N 243.310 1.244 30 40 BDEB N#CCN1CCC[C@@H]1CN1CCCCC1 69076610 BZQNIRYUJRHSRC-GFCCVEGCSA-N 207.321 1.460 30 40 BDEB N#Cc1ccc(SCCC(=O)NC(N)=O)cc1 69772423 HLGGUAWVPVJZNF-UHFFFAOYSA-N 249.295 1.235 30 40 BDEB N#CC1(NC(=O)c2ccoc2)CCSCC1 95440093 ABMGFMYXSKNSJK-UHFFFAOYSA-N 236.296 1.799 30 40 BDEB COc1ccc(N2CC(=O)[C@H](C#N)C2)cc1 34260440 FUQIKFSYZQMWHZ-SECBINFHSA-N 216.240 1.224 30 40 BDEB C=CCOc1c(C=O)cc(OC)cc1[N+](=O)[O-] 225273925 MXNSAVNYHFHHSO-UHFFFAOYSA-N 237.211 1.981 30 40 BDEB C[C@@H](O)[C@@H]1CCN(Cc2ccccc2C#N)C1 95993812 ZYKZEXTWTOMJBH-DGCLKSJQSA-N 230.311 1.761 30 40 BDEB C=CCNC(=O)c1cncc([C@H]2CCCN2C)n1 257218100 DBXCOFRNQZPHMW-GFCCVEGCSA-N 246.314 1.159 30 40 BDEB C/N=C(/NC)NCc1coc(-c2ccccc2)n1 76061734 IXEACPVIISCCRR-UHFFFAOYSA-N 244.298 1.636 30 40 BDEB CCCCN1C(=O)/C(=N\N)c2ccccc21 7276637 DWXLNZVQCOMVOH-KAMYIIQDSA-N 217.272 1.496 30 40 BDEB CC(C)(C)OC(=O)[C@H]1CCN[C@H](C#N)C1 39583282 VJOOKFRIALMVBT-IUCAKERBSA-N 210.277 1.220 30 40 BDEB N#C[C@@H](N)c1cccc(Br)c1 20176113 ZJTSSLCMKVEGLB-MRVPVSSYSA-N 211.062 1.972 30 40 BDEB CCOC(=O)c1cc(C#N)c2ccccn12 338545 UDOULSMPLYHFJV-UHFFFAOYSA-N 214.224 1.988 30 40 BDEB N#Cc1ccccc1NC(=O)CCC(=O)O 8025042 WERGBWJJKMEKED-UHFFFAOYSA-N 218.212 1.362 30 40 BDEB CCc1ccc(/C=N/N2CCN(C)CC2)cc1 3259090 OGOINQMUNWLLCI-NTCAYCPXSA-N 231.343 1.830 30 40 BDEB COC(=O)[C@H]1CNC[C@@H]1c1ccc(C#N)cc1 54965242 ZDBJRAVHOPFWTB-NEPJUHHUSA-N 230.267 1.034 30 40 BDEB C=CCN(CCO)c1cc(Cl)nc(C)n1 78428698 MKRPQCKJMSNIGP-UHFFFAOYSA-N 227.695 1.423 30 40 BDEB C#CCS/C(N)=N/N=C\c1cccs1 33734755 DNNKWAODTMFUIB-XFFZJAGNSA-N 223.326 1.763 30 40 BDEB Cc1nc(N)nc(Cc2cccc(F)c2)c1C#N 223699175 DYWFWQCIXNUHAJ-UHFFFAOYSA-N 242.257 1.969 30 40 BDEB CCCc1c(N)cc(C#N)n1CC(=O)NC(C)C 225857528 KDQKOMIUTNZFRJ-UHFFFAOYSA-N 248.330 1.419 30 40 BDEB O=CCCCCN1C(=O)c2ccccc2C1=O 34597941 WMJZCJDWHBNSLB-UHFFFAOYSA-N 231.251 1.652 30 40 BDEB C=CCN(Cc1nccc(N)n1)C1CCCC1 97020575 CTVMOHFLVGCKJM-UHFFFAOYSA-N 232.331 1.989 30 40 BDEB C/C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N\O 17300298 MZISWTHYYSCWSH-UXBLZVDNSA-N 239.187 1.896 30 40 BDEB CCOC(=O)[C@@H](C#N)[C@@H](C#N)c1ccccc1 1652293 AJIQVNWYQUEXKT-RYUDHWBXSA-N 228.251 1.997 30 40 BDEB O=C(O)[C@H]1CCCN1/C=C/C(=O)C(F)(F)F 19225905 CRARUCXWDNEBTJ-MXTDHUQFSA-N 237.177 1.181 30 40 BDEB C=CCNC(=O)[C@@H](C#N)C(=O)CC1=CCCCC1 103959445 SLFIBZRIJSVRSR-LBPRGKRZSA-N 246.310 1.888 30 40 BDEB C=CCNC(=O)c1cc2c(C)nn(C)c2nc1C 29055512 BVWHYAZUZDRLNI-UHFFFAOYSA-N 244.298 1.501 30 40 BDEB C=CCn1c(C(F)(F)F)ccc(C(N)=O)c1=O 14153086 JEZQEUSBEFZOAI-UHFFFAOYSA-N 246.188 1.152 30 40 BDEB C#C[C@@H](C)OC(=O)c1cnn(C(C)(C)C)c1 96442423 RHDQCGXLYYASIX-SECBINFHSA-N 220.272 1.817 30 40 BDEB C=C(Br)CN(C)Cc1cnccn1 89364863 HJICCRCYMKBRSE-UHFFFAOYSA-N 242.120 1.817 30 40 BDEB CC(C)(O)CCNCc1ccc(C#N)cc1 86235385 LETCEXKTNXPWHE-UHFFFAOYSA-N 218.300 1.809 30 40 BDEB CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CO1 34527645 LDZCTYGMFKYVKW-IUCAKERBSA-N 213.277 1.785 30 40 BDEB Fc1ccc([C@H]([C@@H]2CO2)n2cncn2)c(F)c1 95864934 HQPPOLDBCZNBEL-WDEREUQCSA-N 237.209 1.545 30 40 BDEB COC(=O)c1c(N)c(C#N)c2ccccn12 257173777 WWBIPZVVVIJDLX-UHFFFAOYSA-N 215.212 1.180 30 40 BDEB CCOc1cc(/C=C\C(N)=O)ccc1OCC#N 361633768 FDPJOVZMCDNNMX-XQRVVYSFSA-N 246.266 1.486 30 40 BDEB CCOC(=O)[C@@]1(C)O[C@@]12C[C@H](C)N(C)C[C@@H]2C 5253532 NUSPFIPXZQKSOH-YRRQLQLVSA-N 241.331 1.437 30 40 BDEB O/C(=N\c1ncn[nH]1)[C@H]1COc2ccccc2C1 36395241 OHVQXCOVOZMGIC-SECBINFHSA-N 244.254 1.644 30 40 BDEB CC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccco1 19927641 FLNMIYMKGUMBTR-NSHDSACASA-N 234.255 1.839 30 40 BDEB Cc1ccc(-c2ccc(C#N)c(=O)[nH]2)o1 31816032 CKOIVSBLEAPCBE-UHFFFAOYSA-N 200.197 1.815 30 40 BDEB N#C[C@@H](c1cccc(F)c1)N1CCOCC1 26830545 DJQGAUXZZNJOHY-LBPRGKRZSA-N 220.247 1.723 30 40 BDEB Cc1cc(C)n2c(SCC#N)nnc2n1 1803420 FQQOVSALWJERHL-UHFFFAOYSA-N 219.273 1.357 30 40 BDEB O=C1C=CC(=O)C23[C@H]4C=C[C@H]5C4C4[C@H](C=C[C@H]42)C153 101003891 GBOQAUCZOYPVJT-LGUAXLLOSA-N 236.270 1.545 30 40 BDEB COC(=O)CCC(=O)O/N=C(/C)c1ccccc1 5221112 BHUNSLMNXNMUSX-UVTDQMKNSA-N 249.266 1.907 30 40 BDEB COc1ccc(/C(N)=N/O)cc1Br 8209079 ACPSRWAPDRMQED-UHFFFAOYSA-N 245.076 1.552 30 40 BDEB N/C(=N/Cc1cccnc1)N1CCCCCC1 97015381 OPHDXCKGOLJGOY-UHFFFAOYSA-N 232.331 1.772 30 40 BDEB C#Cc1ccc(NC(=O)OC(C)(C)C)nn1 217471531 WTJJLULWCPAQLX-UHFFFAOYSA-N 219.244 1.805 30 40 BDEB C=CCn1c(C#N)cc(N)c1OC(C)C 225874833 ZXKPNDPTFQSZKG-UHFFFAOYSA-N 205.261 1.915 30 40 BDEB CCSc1nc(N)c(C#N)c(CC)n1 225891286 PSBOXQGTIBCTDS-UHFFFAOYSA-N 208.290 1.605 30 40 BDEB C#CCNC(=O)N1CCCCC[C@H]1CC 98012748 JSTWTHFZVHXKBM-LLVKDONJSA-N 208.305 1.984 30 40 BDEB Cc1cc(N=C2CC(=O)C=CC2=O)c(N)cc1N 604970562 RHNCYPPTIJYRDG-UHFFFAOYSA-N 243.266 1.330 30 40 BDEB COC(=O)/C=C1\Nc2ccccc2SC1=O 100640221 VGBWLEISWLDUGT-VURMDHGXSA-N 235.264 1.788 30 40 BDEB CC(=O)N(C)[C@@H]1CCN(c2ccc(C#N)nc2)C1 1062864054 FSQASFMCGLXXEV-CYBMUJFWSA-N 244.298 1.010 30 40 BDEB COc1ccc(/N=C2/NC(=O)[C@H](C)S2)cc1 7277313 UEWVWRMOBQYTPZ-ZETCQYMHSA-N 236.296 1.934 30 40 BDEB COc1cccc(C(=O)CC#N)c1OC 2579811 OHKYIUYPQIFGKN-UHFFFAOYSA-N 205.213 1.800 30 40 BDEB in-vitro Cc1cc(C)nc(N/N=C/c2ccccn2)n1 5157913 OQOITQWLKOCMKO-RIYZIHGNSA-N 227.271 1.934 30 40 BDEB CCOS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1 1769041 HWRUIKOUKIKIFH-UHFFFAOYSA-N 249.219 1.459 30 40 BDEB O=C1C=C(NCCNC2=CC(=O)CCC2)CCC1 22940156 IVZFHEUZJWNHRY-UHFFFAOYSA-N 248.326 1.439 30 40 BDEB CC1(C)[C@]2(C(=O)O)CC[C@]1(C)/C(=N/N)C2 100234332 RHFYQGSVOPZKPI-AHCVXCRNSA-N 210.277 1.602 30 40 BDEB N#Cc1cccc(S(=O)(=O)Nc2cn[nH]c2)c1 35732216 LWQORVBOQCKBGK-UHFFFAOYSA-N 248.267 1.082 30 40 BDEB in-vitro Cc1ccc(NC(=O)CSCC#N)nc1 48696793 GASWDNMLJWKAER-UHFFFAOYSA-N 221.285 1.585 30 40 BDEB C=CCNC(=O)[C@@H](C)Sc1nccn1C 7119077 ROHKKRYPMOTFJV-MRVPVSSYSA-N 225.317 1.203 30 40 BDEB C[C@@H](C#N)CNC(=O)[C@@]1(C)CC1(Cl)Cl 71893496 MDKIBCLMQNLIOU-POYBYMJQSA-N 235.114 1.846 30 40 BDEB C[C@H](CO[C@@H]1CCOC1)Nc1cc(C#N)ccn1 287956675 SOPFUNYDFCWETL-ZYHUDNBSSA-N 247.298 1.559 30 40 BDEB C#CCNC(=O)CSc1ccc(F)c(F)c1 40464658 STURJFFYPLGLOR-UHFFFAOYSA-N 241.262 1.806 30 40 BDEB C=CCn1c(=O)[nH]c2ccc(F)cc2c1=O 198576127 GEHMGHDMCLVFBS-UHFFFAOYSA-N 220.203 1.015 30 40 BDEB N#Cc1sc2c(C#N)c(N)sc2c1N 5620452 FRFIQWUYRKZSMX-UHFFFAOYSA-N 220.282 1.871 30 40 BDEB Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1 101356291 STJGCFDYPNABQG-UHFFFAOYSA-N 233.223 1.216 30 40 BDEB CC(=O)Oc1ccc(O)c2c1C(=O)C=CC2=O 340865 ZURGQHPGRJXQFH-UHFFFAOYSA-N 232.191 1.253 30 40 BDEB N#CC(C#N)[C@@H](O)c1c[nH]c2ccccc12 2044045 IWLHRBWNHKDGRS-GFCCVEGCSA-N 211.224 1.865 30 40 BDEB C#CCCN1CCN(c2ncccc2C#N)CC1 49432281 NXTLREKVOCSASD-UHFFFAOYSA-N 240.310 1.099 30 40 BDEB COc1cc(C#CC(=O)O)cc(OC)c1 70835753 WKKOWKUKCTYOOG-UHFFFAOYSA-N 206.197 1.140 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1cccc(F)c1 226102125 HSQGFYAZRNOIEC-VIFPVBQESA-N 221.187 1.321 30 40 BDEB CN1CCN([C@H](C#N)c2ccsc2)CC1 88045000 BLBFTNZJMIGSLZ-LLVKDONJSA-N 221.329 1.560 30 40 BDEB C=CCC1([C@@H](C)/C=C/C)C(=O)NC(=O)NC1=O 1714789 GLTRRADIYYHNNJ-JQTRYQTASA-N 236.271 1.127 30 40 BDEB CC[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1 6602955 NBMOCYACZXDBDM-SECBINFHSA-N 238.312 1.635 30 40 BDEB CC(C)(O)C(=O)/C=C/c1cccc([N+](=O)[O-])c1 67698 ZZHVMZIMSODGTH-VOTSOKGWSA-N 235.239 1.948 30 40 BDEB C[C@@H](C(=O)O)C(=O)ONc1ccccc1 156384 KWJRUPSNNJQWAY-ZETCQYMHSA-N 209.201 1.277 30 40 BDEB Cc1ccc(C(=O)C[n+]2ccccc2)c(O)c1 1640801 JTGVPXKYHZFELY-UHFFFAOYSA-O 228.271 1.871 30 40 BDEB CCS(=O)(=O)Nc1nn(C(C)C)cc1C#N 97098355 JWVABIZLGQHTDX-UHFFFAOYSA-N 242.304 1.097 30 40 BDEB C=CCNC(=O)CSc1nc(CC)c[nH]1 95416430 ZLVXFUZARNJORQ-UHFFFAOYSA-N 225.317 1.366 30 40 BDEB C[C@@H](Cn1cccn1)Nc1cnccc1C#N 89904405 SVBFTXXWDDHJNH-JTQLQIEISA-N 227.271 1.650 30 40 BDEB N#Cc1nn(-c2ccccc2)[n+](-c2ccccc2)n1 34470198 ZNARSZWRLCYLJU-UHFFFAOYSA-N 248.269 1.416 30 40 BDEB N#CCn1nnc2cccc(Br)c21 218252018 KWUAZNCAXQYVJG-UHFFFAOYSA-N 237.060 1.717 30 40 BDEB C=C[C@@](C)(CC(N)=O)NC(=O)OC(C)(C)C 72481992 YNIXWVYBPKULAR-NSHDSACASA-N 228.292 1.331 30 40 BDEB CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1ccccc1 218031424 PUBNILRBXYDFOL-SRVKXCTJSA-N 238.308 1.402 30 40 BDEB CCC(=O)Cn1nc(CC)c(CC)c(C#N)c1=O 78610639 NMUSIDXSKVWWDR-UHFFFAOYSA-N 247.298 1.219 30 40 BDEB C=CCN1CCN(c2ccccc2)C(=O)C1=O 1888849367 BVRZFFIAAIWIAC-UHFFFAOYSA-N 230.267 1.048 30 40 BDEB Cc1cc(B2OC(C)(C)C(C)(C)O2)no1 238527137 BGRXDCZGGJBEFS-UHFFFAOYSA-N 209.054 1.282 30 40 BDEB C#CCNC(=O)NCCc1cccc(Cl)c1 32862881 HQTQGBKHBGOICU-UHFFFAOYSA-N 236.702 1.815 30 40 BDEB C=CCN1CCC2(C1)CN(C(=O)C1CC(C)C1)C2 1072604614 CYOYUSHPXBLGIX-UHFFFAOYSA-N 248.370 1.753 30 40 BDEB CCOC(=O)C(=O)c1ccccc1C#N 2245425 VXIBICBTKBZBPW-UHFFFAOYSA-N 203.197 1.304 30 40 BDEB COc1ccc(/C=N/O)c(OC)c1OC 100301451 ZWGRTKBQWHZYFL-IZZDOVSWSA-N 211.217 1.521 30 40 BDEB Cc1noc(NC(=O)c2ccc(C#N)cc2)n1 42702812 GOWPVMKXIJAOLC-UHFFFAOYSA-N 228.211 1.502 30 40 BDEB C[C@@H]1CCCC[C@H]1OCC/N=C(\N)N(C)C 170904115 BTNKPRZCIBGUJB-GHMZBOCLSA-N 227.352 1.458 30 40 BDEB Cc1cccc(NN=C2C(=O)CCC2=O)c1 107384479 VWGQPUMIPBQCJA-UHFFFAOYSA-N 216.240 1.695 30 40 BDEB COc1cccc(OC)c1C(=O)O[C@@H](C)C#N 3395102 UXPXFOPIIUVUPB-QMMMGPOBSA-N 235.239 1.773 30 40 BDEB C[C@@H](C#N)OC(=O)c1ccc2c(c1)OCO2 3436950 UNGVQAKWVDXQPR-ZETCQYMHSA-N 219.196 1.484 30 40 BDEB N#Cc1ccc(F)c(Cn2cnc(C#N)n2)c1 14144532 SDQBHECVOAHFIK-UHFFFAOYSA-N 227.202 1.209 30 40 BDEB COc1ccc(/C=N/c2nnc[nH]2)cc1 17086100 MZYMMGYRDKEQQI-IZZDOVSWSA-N 202.217 1.564 30 40 BDEB COC(=O)/C(=C\c1ccccc1)C(C)=O 33411621 DQODZEKNJPJKED-FLIBITNWSA-N 204.225 1.832 30 40 BDEB N#CCC(=O)c1cccc(N2CCOCC2)c1 89211654 BVIYQRQIFHQBSJ-UHFFFAOYSA-N 230.267 1.620 30 40 BDEB Cc1ccccc1/C(O)=N/[C@@H](C)C(=O)O 82067938 NHVAASARHSFWSJ-QMMMGPOBSA-N 207.229 1.773 30 40 BDEB CC[C@H]1CN(CCC#N)[C@@H](CC)CN1CCC#N 195530719 RZTFVOGRPPFKHB-KBPBESRZSA-N 248.374 1.989 30 40 BDEB CN(N=C1CCCOC1=O)c1ccccc1 253618213 JBEWEOLBBMLELY-UHFFFAOYSA-N 218.256 1.816 30 40 BDEB Cc1ccc(C(=O)/C=C2/N=C(S)NC2=O)cc1 19202692 JQJWILKVEKJPMA-RMKNXTFCSA-N 246.291 1.477 30 40 BDEB CC(C)(C#N)NC(=O)C(Cl)(Cl)Cl 5543931 YRPYFHKEWGKUMN-UHFFFAOYSA-N 229.494 1.775 30 40 BDEB O/N=C(/Cn1cncn1)c1ccccc1 5368847 LSUILBQVJZPPQG-RAXLEYEMSA-N 202.217 1.157 30 40 BDEB C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)c1cc[nH]n1 1565548289 AYALHLTWBJNDFN-HOSYDEDBSA-N 247.298 1.215 30 40 BDEB Cc1ccc(C2=CC(=O)C=CC2=O)c([N+](=O)[O-])c1 107758 PZJIYDYXYNNISB-UHFFFAOYSA-N 243.218 1.995 30 40 BDEB COc1cc(C/C=N\O)c(OC)c2c1OCO2 15107144 HRTGCVKWTQOBPZ-QCDXTXTGSA-N 239.227 1.435 30 40 BDEB COC(=O)c1cc(C#N)c(N(C)C)nc1C 20218912 IMXUPQIJCWYODM-UHFFFAOYSA-N 219.244 1.114 30 40 BDEB CC[C@](C)(C#N)NC(=O)c1ccc(C)nc1 40358048 YZQLRXYLRONRFB-GFCCVEGCSA-N 217.272 1.812 30 40 BDEB CC(=O)O[C@H]1C[C@@H]2C[C@@H]1[C@@H]1[C@@H]2C[C@H]2O[C@H]12 100941481 INYGWUFTISSLHX-MQOZHFKUSA-N 208.257 1.361 30 40 BDEB C#CCN1CCC[C@@H]1C(=O)OC(C)(C)C 77986639 HLNMWWGWRLEMBC-SNVBAGLBSA-N 209.289 1.426 30 40 BDEB COC(=O)c1sc(NC(C)=O)c(C#N)c1C 1428466 YSMFSXGOYVAGAF-UHFFFAOYSA-N 238.268 1.673 30 40 BDEB Cc1ccccc1N(C[C@H]1CO1)C[C@H]1CO1 1560521 OVEUFHOBGCSKSH-RYUDHWBXSA-N 219.284 1.599 30 40 BDEB COC1=C(N2CC2)C(=O)c2ccccc2C1=O 1671074 MEUGANDXOITPOM-UHFFFAOYSA-N 229.235 1.239 30 40 BDEB C=CCNC(=O)NCC#Cc1ccccc1 45857606 YNKWYQCBGHCWPM-UHFFFAOYSA-N 214.268 1.523 30 40 BDEB O=C(OCc1ccccc1)N1CC2(CO2)C1 72194364 YRLVOLHADPETMY-UHFFFAOYSA-N 219.240 1.408 30 40 BDEB in-vitro N#Cc1ncn(CCCC(=O)c2cccs2)n1 14143856 HNEASKFCUYFXED-UHFFFAOYSA-N 246.295 1.874 30 40 BDEB N#C[C@H](c1nc2ccc([N+](=O)[O-])cc2[nH]1)[N+](=O)[O-] 5626293 RXLLJIZGDHMBDH-MRVPVSSYSA-N 247.170 1.312 30 40 BDEB CC[C@@H]1CN(CC)CCN1c1cncc(C#N)n1 518156403 GFAKAELQWJAZBZ-GFCCVEGCSA-N 245.330 1.269 30 40 BDEB COc1ccc(/C=C\C=N/NC(N)=S)cc1 35618601 ORFNREOSBWPYJL-YSWQPJJHSA-N 235.312 1.527 30 40 BDEB C=CCn1c(CCC)nnc1SCC(=O)O 85397441 RCAVXCAONDTSPZ-UHFFFAOYSA-N 241.316 1.593 30 40 BDEB C[C@@H]1CN(C)CCN1Cc1ccccc1C#N 89939297 AVHUAKHCRTVRLT-GFCCVEGCSA-N 229.327 1.694 30 40 BDEB COC(=O)CCC(=O)c1ccc(F)c(C#N)c1 234686252 KLPOEEBBVGNWBO-UHFFFAOYSA-N 235.214 1.833 30 40 BDEB C#CCNC(=O)c1cc2cc(C)ccc2[nH]1 29519723 GQBIVZSMMZSDTI-UHFFFAOYSA-N 212.252 1.839 30 40 BDEB Cc1nc(C(=O)NCC(F)(F)F)ccc1C#N 32818133 VNBMVLUQICOCCY-UHFFFAOYSA-N 243.188 1.554 30 40 BDEB CCOC(=O)CNC(=O)Nc1cccc(C#N)c1 33040360 HEUYZQSROCBFRK-UHFFFAOYSA-N 247.254 1.243 30 40 BDEB CN(C)CCCCCCC(/C=N/O)=N/O 20215507 YGXRUOLEYNCCJN-IXIPZQGVSA-N 215.297 1.789 30 40 BDEB Cc1cc(=O)oc2c3c(ccc12)OC/C3=N\O 272366 HNFICSMJKHNUDK-MDWZMJQESA-N 231.207 1.672 30 40 BDEB biogenic CCOC(=O)[C@]1(C#N)C(C#N)(C#N)[C@@]1(C)CC 1638544 UBGDWKOORIQFIS-PWSUYJOCSA-N 231.255 1.523 30 40 BDEB C=C(C)CNC(=S)NCc1ccco1 6262225 YZBMABTXYJQOQV-UHFFFAOYSA-N 210.302 1.820 30 40 BDEB N#Cc1cnn2c(-c3ccccn3)ccnc12 1393365 GMZCBFKUZYOXRP-UHFFFAOYSA-N 221.223 1.663 30 40 BDEB C=CCC/C(C)=N/Nc1nc(=O)c(C)n[nH]1 8735716 PVMQDLAKUZTWRN-KPKJPENVSA-N 221.264 1.227 30 40 BDEB CCOc1ccccc1[C@H]1CNC[C@@H]1C#N 409423628 TVGIFDQNFQPSEW-JQWIXIFHSA-N 216.284 1.912 30 40 BDEB CC1=CC(=O)/C(=C\c2ccc(O)c(O)c2)O1 22061430 NLZQGBCUKNUDED-WUXMJOGZSA-N 218.208 1.942 30 40 BDEB in-vitro Cc1nc(NCCO)c(C#N)c2c1CCCC2 20588979 LOHFOYBCHNDDNW-UHFFFAOYSA-N 231.299 1.545 30 40 BDEB CCCCn1c(C#N)cc(N)c1N(C)C 225863342 DFCAXFIEIPMHNQ-UHFFFAOYSA-N 206.293 1.808 30 40 BDEB C#CCOc1c(C)cc([N+](=O)[O-])cc1C(=O)O 225279728 UKQOQDGPMIBSGX-UHFFFAOYSA-N 235.195 1.613 30 40 BDEB C=CCNC(=S)Nc1ncccc1O 196721565 FRBCXTSYRUSWAN-UHFFFAOYSA-N 209.274 1.260 30 40 BDEB C#CC[C@H](C)OC(=O)c1ccc(C(N)=O)cc1 83789368 QPNJCLVMVBRECH-VIFPVBQESA-N 231.251 1.354 30 40 BDEB C#CCCN1CCN(C(=O)OC(C)(C)C)CC1 95762398 NDBBLLCYPXUQNU-UHFFFAOYSA-N 238.331 1.562 30 40 BDEB C=CCCCN[C@@H]1CCCC[C@H]1C(N)=O 97103583 RWOBILCJWKXNDD-GHMZBOCLSA-N 210.321 1.586 30 40 BDEB C#CCNC(=O)CN(CCC)Cc1ccccc1 40466161 OXUNCTDEJAFSEY-UHFFFAOYSA-N 244.338 1.648 30 40 BDEB C[C@H](C(=O)NC1(C#N)CCC1)N1CCCCCC1 77983894 OPDTWGPPKBIDKH-GFCCVEGCSA-N 249.358 1.813 30 40 BDEB CCOC(=O)CC[C@@](F)(C#N)C(=O)OCC 2035873 VTRDNWSCCYTUAG-SNVBAGLBSA-N 231.223 1.125 30 40 BDEB C#C[C@@](C)(O)[C@@H]1C[C@@H](CC(=O)O)C1(C)C 4958434 FZCUXHXSOMOLQL-YGOYTEALSA-N 210.273 1.508 30 40 BDEB Cc1ccc(/C=N/N2CCOCC2)cc1 6844923 BWFJPCRCDJGBAI-JLHYYAGUSA-N 204.273 1.661 30 40 BDEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1NC[C@@H]1CCCO1 100964841 SWFAXNZONMKAJP-RDJJXMDKSA-N 224.304 1.384 30 40 BDEB Cc1ccc(N2C[C@@H](C#N)CC2=O)cc1 11894138 RQGYAEAQCQFKEO-SNVBAGLBSA-N 200.241 1.872 30 40 BDEB CC[C@@H](OC1CCCC1)C(=O)N[C@H](C)C#N 89941863 QQAVBMQRIXELBB-MWLCHTKSSA-N 224.304 1.752 30 40 BDEB CC(C)n1c(C#N)cc(N)c1N1CCN(C)CC1 225868974 LHCZOSXTVKJVBS-UHFFFAOYSA-N 247.346 1.275 30 40 BDEB C=CCC[C@@H](O)CN1CCC[C@@H]([C@H](C)O)C1 89933146 JZDDUWCUHABRTD-YNEHKIRRSA-N 227.348 1.406 30 40 BDEB C#C[C@@H](C)OC(=O)c1ccc(OC)cc1OC 71921503 LTXFXGPHEPCDKQ-SECBINFHSA-N 234.251 1.882 30 40 BDEB N#Cc1cc(N)c(C(=O)O)cc1Br 169801048 NKOPJFXGOLFLRK-UHFFFAOYSA-N 241.044 1.601 30 40 BDEB CCc1ccc(/C=N\n2cnnc2)cc1 229036 AQCNDIUVPKLJMW-AUWJEWJLSA-N 200.245 1.723 30 40 BDEB C/C(CS)=C(\O)[N+]1=C(C(=O)O)CCC1 1560411603 JIXALHPAJZPEAL-SOFGYWHQSA-O 216.282 1.038 30 40 BDEB CC(=O)C1=CN(C)c2ccccc2[S@@]1=O 5498693 DJZLTEWZKAOFNE-OAHLLOKOSA-N 221.281 1.674 30 40 BDEB C=CC#CCSc1ncnc2[nH]cnc12 5290588 ILJCHAXBFMUUCH-UHFFFAOYSA-N 216.269 1.634 30 40 BDEB CCC[C@@H](C=O)NC(=O)OC(C)(C)C 13588582 POQXUDBUMCSVHF-QMMMGPOBSA-N 201.266 1.879 30 40 BDEB CC(=O)[C@@H](C(C)C)C(C#N)(C#N)C(C#N)C#N 1438223 XZFJUDJCUVRSRX-LLVKDONJSA-N 228.255 1.545 30 40 BDEB CN/C(S)=N/N=C\c1ccc(O)c(OC)c1 12416470 WUDYOZUPJMPOSS-SDQBBNPISA-N 239.300 1.240 30 40 BDEB CCCCN(CC#CCOCCO)CCCC 3040293 RXAXERCAXYOGHY-UHFFFAOYSA-N 241.375 1.901 30 40 BDEB N#CC(C#N)CC(C#N)(C#N)CC(C#N)C#N 4825923 CPVLKUBVNJBAKB-UHFFFAOYSA-N 222.211 1.127 30 40 BDEB C=CCNC(=O)n1c(=O)oc2ccccc21 3161601 NVLHLDWMBJFBSS-UHFFFAOYSA-N 218.212 1.338 30 40 BDEB COc1ncc(Br)cc1CC#N 90225691 VSLFDQTTYUKQPQ-UHFFFAOYSA-N 227.061 1.919 30 40 BDEB in-vitro C=CCN(CC=C)c1cc(C(=O)O)ccn1 19844485 DHKGNYROUPULOG-UHFFFAOYSA-N 218.256 1.958 30 40 BDEB CC[C@H]1CN(CCCC#N)CCN1C[C@@H](C)O 72279715 PPMRQOXIQLAMKQ-OLZOCXBDSA-N 239.363 1.067 30 40 BDEB CCOc1ccncc1B1OC(C)(C)C(C)(C)O1 170028102 NBRSMFNPDQUTDS-UHFFFAOYSA-N 249.119 1.780 30 40 BDEB COCc1nc2ccccc2n1CC/C(N)=N/O 32499968 XRUWTKCOPNQKEB-UHFFFAOYSA-N 248.286 1.319 30 40 BDEB Fc1ccc([C@@H]([C@@H]2CO2)n2cncn2)c(F)c1 95864932 HQPPOLDBCZNBEL-QWRGUYRKSA-N 237.209 1.545 30 40 BDEB CC(C)(C)OC(=O)c1ccc([C@H](N)C=O)cc1 604937800 SCPOOUZYZUGONV-LLVKDONJSA-N 235.283 1.841 30 40 BDEB C[C@H]([C@H]1CO1)N1C(=O)c2ccccc2C1=O 256049766 BJELZVMDDQDMFP-GMSGAONNSA-N 217.224 1.070 30 40 BDEB CCOCCN/C(=N/C)NCc1ccccc1 78751849 GESHXJUIZDUWTA-UHFFFAOYSA-N 235.331 1.388 30 40 BDEB N#Cc1nc(-c2ccccc2O)oc1N 1652430 FFJQYSRFTLWTPX-UHFFFAOYSA-N 201.185 1.501 30 40 BDEB COc1ccccc1N/N=C(\C#N)C(N)=S 2197057 BIHAZXBINRVILX-RIYZIHGNSA-N 234.284 1.273 30 40 BDEB C#CCOC(=O)C[N+](C)(C)[C@@H](C=C)CC=C 4543466 AACJZWWGBLLLJC-LBPRGKRZSA-N 222.308 1.370 30 40 BDEB N#Cc1c[nH]c(C(=O)NCc2ccco2)c1 72312155 AFSWCQXJDWWHTJ-UHFFFAOYSA-N 215.212 1.409 30 40 BDEB CCOC(=O)C(=O)c1cccc(F)c1C#N 85650773 OTFUAMDMVMUFAN-UHFFFAOYSA-N 221.187 1.443 30 40 BDEB O=[N+]([O-])c1ccccc1/C=N\n1cnnc1 229047 KUPRONFXIPRGPP-XGICHPGQSA-N 217.188 1.069 30 40 BDEB C=C1CCCN(Cc2nnc3n2CCC3)C1 618254332 XJMINUOKXSCKRV-UHFFFAOYSA-N 218.304 1.376 30 40 BDEB C/C(=N\NC(=S)C#N)c1ccc(N)cc1 5260654 UNPNMUFSMCHDDZ-NTUHNPAUSA-N 218.285 1.433 30 40 BDEB COC(=O)c1cc(C=[N+](C)C)c(N(C)C)s1 16186291 VCPBPCFRSBAVFC-UHFFFAOYSA-N 241.336 1.292 30 40 BDEB CCOC(=O)C/C(C)=N\N=C(/C)C(=O)OCC 17423041 IOPAMVYOFPGPCZ-QRBCZBMESA-N 242.275 1.340 30 40 BDEB C#Cc1cnn(C2CN(C(=O)OC(C)(C)C)C2)c1 585144050 AEWFIEXPPDMJOZ-UHFFFAOYSA-N 247.298 1.656 30 40 BDEB N#Cc1cccnc1OCC1CCNCC1 51869875 CIGPIHJXEJNRRS-UHFFFAOYSA-N 217.272 1.332 30 40 BDEB C#CCN(C)Cc1cccc(OC)c1OC 58155410 QDSHESSIOPWLHL-UHFFFAOYSA-N 219.284 1.769 30 40 BDEB CCN(CC)/C(N)=N/CCc1ccsc1 170903879 NCYLTAKTZWKKFR-UHFFFAOYSA-N 225.361 1.947 30 40 BDEB C=C(C)CN(CC)S(=O)(=O)c1cnn(C)c1 65521142 OEAAEUHPUMQKHC-UHFFFAOYSA-N 243.332 1.007 30 40 BDEB O=c1[nH]c(CS)nc(O)c1-c1ccccc1 8691831 UDUMXMPBCMPSPN-UHFFFAOYSA-N 234.280 1.572 30 40 BDEB CNC(=N[C@@H]1C[C@H]1C1CCCCC1)NC 97009511 JSLHFUGSFOKNEJ-WDEREUQCSA-N 209.337 1.750 30 40 BDEB O=C(O)c1ccccc1C/C(O)=N/c1ncn[nH]1 71288856 UUWFWWMBFKAANV-UHFFFAOYSA-N 246.226 1.334 30 40 BDEB CON(C)C(=O)c1ccc(C#N)c(F)c1 135916445 VHRLESBEULDMQS-UHFFFAOYSA-N 208.192 1.331 30 40 BDEB O=C1Nc2cc(Cl)ccc2C[C@H]1[N+](=O)[O-] 13775741 JXGOSNKBNBJAGV-MRVPVSSYSA-N 226.619 1.480 30 40 BDEB in-vivo CC(=O)/N=C(\NC(C)=O)c1cccc([N+](=O)[O-])c1 5480895 SOTZRSXRLSMWIJ-UHFFFAOYSA-N 249.226 1.024 30 40 BDEB OCC#Cc1ccccc1OC(F)(F)F 37470441 PPXYYJKZBRZTJT-UHFFFAOYSA-N 216.158 1.929 30 40 BDEB CO[C@H]1[C@H](/C=C\C(C)=O)O[C@H]2OC(C)(C)O[C@@H]21 104201190 OQISWJYJRSDORX-NKEFBVMDSA-N 242.271 1.023 30 40 BDEB C=CCOc1ccc(OCC(N)=O)cc1 101303132 XNINEWHQEDAOBQ-UHFFFAOYSA-N 207.229 1.116 30 40 BDEB N#Cc1cc(N)ccc1N1CCC(C(=O)O)CC1 20135223 WGFVFXGIJZVNIX-UHFFFAOYSA-N 245.282 1.441 30 40 BDEB COCCNC(=S)N/N=C/[C@@H]1CC=CCC1 5446167 YQLRYUGSLKQYMJ-QQMDNXKGSA-N 241.360 1.439 30 40 BDEB C=CCNC(=O)CNC(=O)c1ccc(C)c(C)c1 8316799 PHJSWAGOTYVLLL-UHFFFAOYSA-N 246.310 1.335 30 40 BDEB CCNC(=N)N/C(N)=N/c1ccc(C)cc1 39110124 HKNZEGSMGHLSRL-UHFFFAOYSA-N 219.292 1.075 30 40 BDEB COC(=O)C[N+]1(C)CCCC[C@@H]1c1cccnc1 66087813 YYMXZRNCLKLICR-JBZHPUCOSA-N 249.334 1.926 30 40 BDEB C/N=C(\NC)NCc1ccc(-n2cccn2)cc1 75581906 PFGNVDVKBKSAPH-UHFFFAOYSA-N 243.314 1.167 30 40 BDEB Cn1ccc(C/N=C(/N)N2CCCCCC2)c1 97015419 LBDQYIXYCAKAGX-UHFFFAOYSA-N 234.347 1.716 30 40 BDEB CC(C)(C)[C@H](C#N)NC(=O)C1=CCCCO1 85439110 VTGMOJMBEGPBEP-JTQLQIEISA-N 222.288 1.735 30 40 BDEB N#Cc1ccnc(N2CCC[C@H](CF)C2)n1 711510457 MKGWVPYKAYKVOY-SECBINFHSA-N 220.251 1.534 30 40 BDEB CC(C)(O)[C@H]1CCCN1c1ncccc1C#N 96486984 ISQBOWCQXBEOBV-LLVKDONJSA-N 231.299 1.693 30 40 BDEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C(=N/O)C2=O 4266949 XGAFRMCEJGTINK-JTENSXIJSA-N 209.245 1.411 30 40 BDEB CC(C)[C@](C#N)(C(N)=O)c1ccccc1 1751896 QMNHMAADXJAVLH-LBPRGKRZSA-N 202.257 1.589 30 40 BDEB Cc1cc(/C=N/O)c(S(C)(=O)=O)s1 101662004 JYHDDCMEASWMCM-XBXARRHUSA-N 219.287 1.268 30 40 BDEB C=CCn1cnc2ccc([N+](=O)[O-])cc2c1=O 10618156 UNNDEAFPVLTKLV-UHFFFAOYSA-N 231.211 1.491 30 40 BDEB N#CCOc1ccc2ccc(=O)oc2c1 3493766 LAVBVRBYBVONMF-UHFFFAOYSA-N 201.181 1.695 30 40 BDEB C[C@H]1CCC[C@]1(C#N)NC(=O)CCn1cccn1 96004687 DDVWRTOEFPXMDP-WCQYABFASA-N 246.314 1.472 30 40 BDEB C/[N+]([O-])=C\c1ccc2cccc(O)c2n1 4981419 RSUJKVFIFBVKPR-NTUHNPAUSA-N 202.213 1.499 30 40 BDEB C[C@H](OC[C@@H]1CO1)[C@H]1COc2ccccc2O1 37014438 JZEPVDSEIKKIGE-OPQQBVKSSA-N 236.267 1.630 30 40 BDEB C=CCNS(=O)(=O)c1ccc(Cl)c(N)c1 40316092 RJOQNSQRKNLYMC-UHFFFAOYSA-N 246.719 1.387 30 40 BDEB O=C(NC[C@@H]1CO1)c1cccc(C(F)(F)F)c1 95097001 QMDTURGSYUIHFO-SECBINFHSA-N 245.200 1.834 30 40 BDEB C=CCOC(=O)c1ccc(NC(N)=O)cc1 10208448 UIBOMHCTHHPBNV-UHFFFAOYSA-N 220.228 1.520 30 40 BDEB C#CCNC(=O)Cc1ccc2c(c1)CCCC2 27990546 UNJQXMKREZMMNH-UHFFFAOYSA-N 227.307 1.857 30 40 BDEB C=CCc1c(C)nc2c(C(=O)O)cnn2c1C 259480 XUPKASLYLOXEFB-UHFFFAOYSA-N 231.255 1.773 30 40 BDEB N#Cc1ccc(NC(=O)c2cnccn2)cc1 3283786 RAAYLTQEXQLDEA-UHFFFAOYSA-N 224.223 1.601 30 40 BDEB C#CCN(C)CCc1ccc(OC)c(OC)c1 58087331 HOZSAUUNCJBSKW-UHFFFAOYSA-N 233.311 1.811 30 40 BDEB CC1(C)[C@@H]2C[C@@H]1C(/C=N/OCC(=O)O)=CC2=O 103850746 SBBOGLWDNWHTEZ-GDVGDNQUSA-N 237.255 1.245 30 40 BDEB N#Cc1ccc([C@@H](NC2CCCC2)C(N)=O)cc1 37968877 KOWPBURELDWDMJ-CYBMUJFWSA-N 243.310 1.617 30 40 BDEB C=CCN(CC(=O)NC1CC1)Cc1ccccc1 45796691 PJODIEVUZKDNJG-UHFFFAOYSA-N 244.338 1.953 30 40 BDEB C(=N\N=C/c1ccccn1)\c1ccccn1 4758418 DMQJTSJKMFPBMN-VULZFCBJSA-N 210.240 1.930 30 40 BDEB N/C(=N\O)c1ccccc1OC(F)F 36893249 FLPXTIKAOMUYKG-UHFFFAOYSA-N 202.160 1.383 30 40 BDEB CCO[C@@H](C)/C(O)=N/c1nc(C)nn1C 97374338 KWTZXUSRUAPVIF-LURJTMIESA-N 212.253 1.137 30 40 BDEB C=CCN(CC=C)C(=O)Cn1ccnc1 122500156 HTIUVVYUWNVFAN-UHFFFAOYSA-N 205.261 1.084 30 40 BDEB CN(/N=C1/CCCOC1=O)c1ccccc1 68605258 JBEWEOLBBMLELY-QBFSEMIESA-N 218.256 1.816 30 40 BDEB C[C@H]1CN(c2ccc(C#N)cc2N)C[C@@H](C)O1 35674163 OWZZICLOCFFEKU-AOOOYVTPSA-N 231.299 1.754 30 40 BDEB CN1CCC(NC(=O)c2ccc(C#N)cc2)CC1 37247950 JWJCJXLGIMBQAZ-UHFFFAOYSA-N 243.310 1.382 30 40 BDEB C=CCn1c(C#N)cc(N)c1O[C@H](C)COC 225877167 KHKDQLBYBMIRHR-SECBINFHSA-N 235.287 1.542 30 40 BDEB C=CCn1nc(CNc2ccccc2)[nH]c1=O 40286709 LSFVZRANIKRTIR-UHFFFAOYSA-N 230.271 1.370 30 40 BDEB COc1ccc(Br)cc1C(=O)NO 226290395 VNHHXUCGWDKBJU-UHFFFAOYSA-N 246.060 1.577 30 40 BDEB N#Cc1cccc(N2CCCC[C@@H]2CC(N)=O)n1 91016959 YNEICBPVKOANLW-LLVKDONJSA-N 244.298 1.188 30 40 BDEB COC[C@H](C)OS(=O)(=O)c1ccc(N)cc1 20155406 YTPHPNMLVPXNCE-QMMMGPOBSA-N 245.300 1.009 30 40 BDEB C#CCn1cc(C(=O)N(C)C)c2ccccc21 1775971918 YFCXMXABDUVRBM-UHFFFAOYSA-N 226.279 1.976 30 40 BDEB N#CCc1nc2scc(C3CC3)c2c(=O)[nH]1 20282787 DIKHBTPLVBHUIW-UHFFFAOYSA-N 231.280 1.928 30 40 BDEB in-vitro N#Cc1c(F)cccc1N1CCC(C(N)=O)CC1 141699 ULUBUCYVLARITI-UHFFFAOYSA-N 247.273 1.399 30 40 BDEB C=C1C(=O)N(C)CC[C@@H]1[C@@H](CC)C(=O)OC 1711432 CPVXNWKMPNIHFB-ZJUUUORDSA-N 225.288 1.220 30 40 BDEB N#Cc1ccc(-n2ccc([N+](=O)[O-])n2)nc1 57990951 SLZIWUPQSYLKQQ-UHFFFAOYSA-N 215.172 1.047 30 40 BDEB N#CCc1nc(CCNc2ccccc2)no1 3888617 GBUREMQPPBBZJO-UHFFFAOYSA-N 228.255 1.790 30 40 BDEB CCN(CCC#N)c1ncc(Cl)cn1 96462060 ODQNZMCPEVCXHA-UHFFFAOYSA-N 210.668 1.870 30 40 BDEB F[C@@H](C(F)(F)F)C(F)(F)OC[C@H]1CO1 80440378 JMOAWAFFKGTPJU-DMTCNVIQSA-N 224.100 1.895 30 40 BDEB COC(C)(C)CCOc1c(N)cc(C#N)n1C 225877861 AMFOQSSUDXQYNB-UHFFFAOYSA-N 237.303 1.673 30 40 BDEB COc1ccc(C#CCN(C)C)cc1F 95632220 KGOSMVRXRUYMKD-UHFFFAOYSA-N 207.248 1.747 30 40 BDEB COC(=O)/C(C)=N/Nc1ccccc1[N+](=O)[O-] 16137212 PRQBOLJKAWXUBC-YRNVUSSQSA-N 237.215 1.556 30 40 BDEB C/C(CCc1ccccc1)=N/NC(N)=S 17189645 WZAXFTMBTLZLKA-LCYFTJDESA-N 221.329 1.828 30 40 BDEB COc1ccccc1-[n+]1ccn(C)c1/C=N\O 17888357 HMKYQGKJWXBJRT-UHFFFAOYSA-O 232.263 1.119 30 40 BDEB N#Cc1ccc(C(=O)NCC[C@@H](O)C2CC2)cc1 77107507 FRSCFJVBRZYWGO-CYBMUJFWSA-N 244.294 1.449 30 40 BDEB N#Cc1c2c([nH]c(=O)c1C(=O)O)CCCCCC2 78550010 NPFZEWGXWXYJJA-UHFFFAOYSA-N 246.266 1.604 30 40 BDEB C[C@@H]1CCCCN1CC(=O)NC1(C#N)CCCC1 21334595 WSAPFHVLVJYOAF-GFCCVEGCSA-N 249.358 1.813 30 40 BDEB C=C1[C@@H](C(=O)N2CCCC2)[C@@H]1C(=O)N1CCCC1 1462508 JAQUHTCGRHRXJN-VXGBXAGGSA-N 248.326 1.033 30 40 BDEB O=C1C[N+]2(Cc3ccccc3)CCC1CC2 1564021 FVHJUTYAQQXYIV-UHFFFAOYSA-N 216.304 1.996 30 40 BDEB N#CCN(C1CC1)S(=O)(=O)c1cccs1 57533904 JUGRSHFUBCZYIO-UHFFFAOYSA-N 242.325 1.425 30 40 BDEB C=CCNC(=O)N[C@@H](CC(C)C)C(=O)OC 2211027 BWEXWTQLDVDIDV-VIFPVBQESA-N 228.292 1.059 30 40 BDEB C#CCNC(=O)NC[C@@H](C)Oc1ccc(C)cc1 96431315 ASQTVXWPHYBOTE-GFCCVEGCSA-N 246.310 1.695 30 40 BDEB CC(C)C[C@@H](C/N=C(\N)NC(C)C)N(C)C 69569132 XYDWQBUCAVKRGE-NSHDSACASA-N 228.384 1.275 30 40 BDEB C=C(Br)Cn1cc(C(=O)O)cn1 37681717 CVLYEMBPUDDMEY-UHFFFAOYSA-N 231.049 1.490 30 40 BDEB N#CCC(=O)c1cccnc1Br 44563833 CPEWMXIVGMLEAQ-UHFFFAOYSA-N 225.045 1.940 30 40 BDEB N#Cc1cc(N2CCCC2=O)ccc1C=O 199760367 XLWMXGDCUNDKDD-UHFFFAOYSA-N 214.224 1.498 30 40 BDEB C=CCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 83259259 AJBUKLQZLAOFEA-MRVPVSSYSA-N 245.275 1.167 30 40 BDEB Cc1c(C#N)cnc(O)c1Br 48623217 BZAYTLZKBSWGNW-UHFFFAOYSA-N 213.034 1.730 30 40 BDEB COC(=O)c1cc(Br)c(C#N)[nH]1 96179472 ZPZONPWQSYVMFI-UHFFFAOYSA-N 229.033 1.435 30 40 BDEB CN(C)c1ccc(COC[C@@H]2CO2)cc1 95096151 INCKFOUJLNMXQO-GFCCVEGCSA-N 207.273 1.668 30 40 BDEB Cc1cccc(B2OC(C)(C)C(C)(C)O2)n1 169858387 CDNAXFHDHVSHSY-UHFFFAOYSA-N 219.093 1.689 30 40 BDEB N#Cc1ccc(CN2CC[C@H](N)[C@@H](F)C2)cc1 209780370 VCAUKUUAPWOGMN-STQMWFEESA-N 233.290 1.429 30 40 BDEB CCCCN(CC(N)=O)Cc1ccc(C#N)cc1 40540772 QNGLJLFHKQFNME-UHFFFAOYSA-N 245.326 1.646 30 40 BDEB O=C1C=C(Cl)[C@H](O)C1(Cl)Cl 1573506 CORISGHUUZQHJD-BYPYZUCNSA-N 201.436 1.227 30 40 BDEB CC(=O)CCC1=C(O)C(=O)C(C)=C(C)C1=O 100252654 WXZYOLICYYVCEM-UHFFFAOYSA-N 222.240 1.656 30 40 BDEB O=C1[C@H](c2ccccc2)[C@@H]2C=C[C@H](C2)N1O 103050847 RIMKUYAISOWOOS-IJLUTSLNSA-N 215.252 1.946 30 40 BDEB C[C@@]1(/[N+]([O-])=C/c2ccc[nH]2)CCCCC1=O 2227833 LHUVDCUKPQYTPS-OJLMPMFISA-N 220.272 1.846 30 40 BDEB C=C(C)CN1CC[C@@H](N2CCN(CC)CC2)C1 84789307 RPAGJRVOJHHOIR-CQSZACIVSA-N 237.391 1.274 30 40 BDEB N#Cc1cccc(CNC2CCNCC2)c1 38041476 YXFRKRGITDTWPE-UHFFFAOYSA-N 215.300 1.400 30 40 BDEB CCOC(=O)CSc1n[nH]c(/N=C(/C)O)n1 13142600 BOKWNFQWXPNMPK-UHFFFAOYSA-N 244.276 1.068 30 40 BDEB CC(/C=N/n1cnnc1)=C\c1ccco1 4616839 URTKAHOGXVJFOY-PMHYKQBESA-N 202.217 1.809 30 40 BDEB N#Cc1cn(-c2ccccc2[N+](=O)[O-])nc1N 68590054 DLMFOQVKULUITM-UHFFFAOYSA-N 229.199 1.234 30 40 BDEB in-vitro COCCN(C(=O)COC)c1ccc(C#N)cc1 76023205 SRDVYEYMBODUNB-UHFFFAOYSA-N 248.282 1.184 30 40 BDEB Cc1cc(F)ccc1B1OCC(C)(C)CO1 307180740 LTQNHCLISVLOTB-UHFFFAOYSA-N 222.068 1.902 30 40 BDEB CNc1nc(C)nc(N/N=C\c2ccccc2)n1 33927964 DWCPDLIVXCXBBB-ZSOIEALJSA-N 242.286 1.668 30 40 BDEB N#Cc1ccc(CC(=O)O)cc1Br 72233084 ZCJFKKAJDJUIOI-UHFFFAOYSA-N 240.056 1.948 30 40 BDEB CC(C)CCc1c(N)cc(C#N)n1CC(N)=O 225857297 IAAZXUNKDNXJMX-UHFFFAOYSA-N 234.303 1.016 30 40 BDEB CN(Cc1ccccc1C#N)[C@H]1CCCNC1 85332570 QPPZEYZCRVFEDU-AWEZNQCLSA-N 229.327 1.742 30 40 BDEB CNc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C#N 225728217 ZUHDRZMQSKWDBQ-UHFFFAOYSA-N 222.160 1.416 30 40 BDEB COc1cccc(COc2noc(N)c2C#N)c1 225849975 WLZCZMBGINLGKS-UHFFFAOYSA-N 245.238 1.716 30 40 BDEB O=[N+]([O-])/C=N/Nc1ccccc1[N+](=O)[O-] 5514925 JOBJWTMVQGLHFR-VMPITWQZSA-N 210.149 1.227 30 40 BDEB N#Cc1cc(C=O)ccc1OCC1COC1 575423395 MUYBSAGUDKUIGS-UHFFFAOYSA-N 217.224 1.396 30 40 BDEB Cn1nc(-c2ccc(C#N)cc2)c2c1CCNC2 13565473 DOFHXPOIBNVOMC-UHFFFAOYSA-N 238.294 1.604 30 40 BDEB O=C(c1[nH]ncc1-c1ccccc1)[C@@H]1CO1 13143373 PLRHAFUEBURSIK-JTQLQIEISA-N 214.224 1.658 30 40 BDEB COCCCNC(=O)CNc1ccc(C#N)cc1 42207982 AEBCMXQQAHZITI-UHFFFAOYSA-N 247.298 1.123 30 40 BDEB N#Cc1ccc(C(=O)N2CCCC[C@H]2CO)cc1 6471937 GQFWSXALLUWULF-ZDUSSCGKSA-N 244.294 1.545 30 40 BDEB CC(C)(C#N)COC(=O)c1cccnc1 97081013 RFWARXFDGNTKII-UHFFFAOYSA-N 204.229 1.788 30 40 BDEB C=CCCCCC[C@H](NC(C)=O)C(=O)O 61957889 ZVOCMVHWFJWMEB-JTQLQIEISA-N 213.277 1.712 30 40 BDEB in-vitro CCn1c(=O)n(CCC#N)c2cccnc21 57467151 SVECGXRTTUHKIB-UHFFFAOYSA-N 216.244 1.132 30 40 BDEB CC1=C[C@]2(C=CC1=O)CC(C)(C)N/C2=C/C(N)=O 108122486 VDBXMPKPMDHBPE-JBNJFFQFSA-N 246.310 1.199 30 40 BDEB N#Cc1cccc(S(=O)(=O)N2CCCC2)c1 6314709 BASQEQQOGLYRSJ-UHFFFAOYSA-N 236.296 1.343 30 40 BDEB C#CC(C)(C)N1CCC(=O)[C@@H]2CCC[C@@H]21 19798242 FZSAALMSLBQPTN-MNOVXSKESA-N 205.301 1.842 30 40 BDEB CN1C(=O)/C(=N\O)c2cccc(Cl)c21 46084714 UFFCZRVSDBMEKO-XFFZJAGNSA-N 210.620 1.495 30 40 BDEB C=CCOC(=O)[C@H](N)[C@@H](C)OC(C)(C)C 196262513 SDTMVIKHZLMJBS-RKDXNWHRSA-N 215.293 1.247 30 40 BDEB CC(C)[C@@H](CO)C/N=C(/O)c1cc[nH]c1 330687537 WIOCKFOXWDGIIH-SNVBAGLBSA-N 210.277 1.584 30 40 BDEB CC(C)(C)OC(=O)[C@H](c1ccccc1)[C@H](N)C#N 83263167 HSFLTNVWUWGPIR-VXGBXAGGSA-N 246.310 1.963 30 40 BDEB CC(C)Oc1ccc(C(=O)N(C)CC#N)cn1 69586196 LRSGFBCMSZFLQF-UHFFFAOYSA-N 233.271 1.464 30 40 BDEB Cc1cncc(C(=O)N2CC[C@@H]3O[C@@H]3C2)c1 252479472 BFYJVTDYYKIOTE-WDEREUQCSA-N 218.256 1.003 30 40 BDEB N#Cc1cc(CN)cnc1Br 953077182 CJZYCGXEGAPXOI-UHFFFAOYSA-N 212.050 1.174 30 40 BDEB N#Cc1ccc(CN[C@@H]2CCCC[C@H]2O)cc1 37749121 JOTPZXGDBXJJEJ-ZIAGYGMSSA-N 230.311 1.951 30 40 BDEB C/C(=N\N)c1cc([N+](=O)[O-])ccc1Cl 15022711 XXNREGWCGVDDQI-VZUCSPMQSA-N 213.624 1.931 30 40 BDEB CC1=C/C(=N/NC(N)=S)c2ccccc2C1=O 18209269 PKUQJKPPQSIFFI-UVTDQMKNSA-N 245.307 1.367 30 40 BDEB O=C(/C=N/O)Nc1ccc(OC(F)(F)F)cc1 2510273 FCMKVCIOAJDYFU-WLRTZDKTSA-N 248.160 1.984 30 40 BDEB N#Cc1ccc(N2CCC(F)(F)CC2)nn1 404773439 KHPJCXJNJRIOIL-UHFFFAOYSA-N 224.214 1.584 30 40 BDEB N#CCSCC(=O)NCc1cccc(F)c1 40516218 COOZXHXECOXRHH-UHFFFAOYSA-N 238.287 1.699 30 40 BDEB CC1(C)OC(=C/C=N/C(N)=O)OC1(C)C 499263 JHVNOPBNMRILPL-WUXMJOGZSA-N 212.249 1.581 30 40 BDEB C=CCN1C(=O)C2(OCCO2)c2cc(C)ccc21 60586 SXSOPDXHKXLOGA-UHFFFAOYSA-N 245.278 1.727 30 40 BDEB C#CC1(OCCOC(=O)NC)CCCCC1 1571329 PUMMTGYHCPRXPN-UHFFFAOYSA-N 225.288 1.695 30 40 BDEB CSC(=O)N=C(N)NC(=O)c1ccccc1 6425146 LJKDNVBJGZRSGN-UHFFFAOYSA-N 237.284 1.214 30 40 BDEB C=CCCC(=O)N[C@@H](C(=O)O)[C@H](C)CC 54399455 NTJRSUCGNYCBNO-PSASIEDQSA-N 213.277 1.568 30 40 BDEB CS(=O)(=O)OCc1ccccc1Cl 59512040 QYLQBFMUUVTCSQ-UHFFFAOYSA-N 220.677 1.816 30 40 BDEB N#Cc1cccnc1N1CCC2(CC1)OCCO2 26705211 SPSRSEASJCCHFD-UHFFFAOYSA-N 245.282 1.297 30 40 BDEB CCN(C[C@H]1CCCO1)C(=O)C(C)(C)C#N 44752673 CHGUTROUFDFETA-SNVBAGLBSA-N 224.304 1.564 30 40 BDEB CC(C)Oc1ccc([C@H]2OC(N)=C(O)C2=O)cc1 103606167 UGFYTWBBRWCFGP-GFCCVEGCSA-N 249.266 1.800 30 40 BDEB COC(CN/C(C)=C/C(=O)C(F)(F)F)OC 16045150 UFOWOORSVSYSHX-GQCTYLIASA-N 241.209 1.230 30 40 BDEB CC(C)[C@@H]1CN(C)CCN1Cc1ccc(C#N)o1 97139302 WWGRCJFHKKEHRN-AWEZNQCLSA-N 247.342 1.923 30 40 BDEB CCCCc1nc(N)c(C#N)c(N)c1C#N 23477941 NXGUDPFKSIARMJ-UHFFFAOYSA-N 215.260 1.332 30 40 BDEB CCc1nc(Cn2cc(C#N)cn2)cs1 96526513 ZUSCHBOAYIRSLS-UHFFFAOYSA-N 218.285 1.822 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H](C=O)C[C@H](C=O)C1 242687946 VASIIZIKFWXXCT-UWVGGRQHSA-N 241.287 1.257 30 40 BDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(c1ccc(C)nn1)C2 247932693 RALWQPSPCQURES-SCRDCRAPSA-N 245.326 1.955 30 40 BDEB CC(C)(C)OC(=O)N[C@@H]1COC[C@@H](C#N)C1 261356434 UCPORZVNQYIJOR-BDAKNGLRSA-N 226.276 1.440 30 40 BDEB COc1ccccc1/C=N/c1nnc[nH]1 40058 OIGBTAZAZAXXKD-IZZDOVSWSA-N 202.217 1.564 30 40 BDEB COC(=O)[C@@H]1[C@@H](c2ccccc2)C1(C#N)C#N 1591015 MQKJLLDSSVRDDE-MNOVXSKESA-N 226.235 1.607 30 40 BDEB C[C@@]1(CO)CS/C(=N\c2ccc(F)cc2)N1 6482241 VIZDWDRPPGVAJO-LLVKDONJSA-N 240.303 1.901 30 40 BDEB CC(=O)O/N=C/c1c(C)c(C=O)n2ccccc12 3193714 QGJVECODTGQICI-VGOFMYFVSA-N 244.250 1.957 30 40 BDEB C=CCSCC/N=C(/N)N1CCCCC1 97001353 LLLRVUKKEDVSFQ-UHFFFAOYSA-N 227.377 1.706 30 40 BDEB COc1cc(/C=N/N(C)C)cc(OC)c1O 3225847 KAEBWINTKXWXBN-KPKJPENVSA-N 224.260 1.305 30 40 BDEB C=CCNC(=O)Nc1ccn(CC(F)F)n1 72313324 OJMUWYOKZYSIHX-UHFFFAOYSA-N 230.218 1.456 30 40 BDEB CO/N=C/CC(=O)Nc1ccc(F)cc1F 4040993 TYCSSPMCZUVOBL-WLRTZDKTSA-N 228.198 1.926 30 40 BDEB N#Cc1nc(N2CCOCC2)ccc1Cl 65528962 HWEFLMVXRPYZJR-UHFFFAOYSA-N 223.663 1.443 30 40 BDEB CC(C)(C#N)C(=O)N1CCC[C@H](n2cccn2)C1 65624882 MDKQNFKRZXOIDE-NSHDSACASA-N 246.314 1.596 30 40 BDEB N#Cc1ccccc1CN[C@@H]1CCCNC1 79439228 JUUBZGPTPSYLRC-CYBMUJFWSA-N 215.300 1.400 30 40 BDEB COc1ccc2c(c1)[C@H](CC#N)C(=O)N2C 218747935 QPKLGKFDDVOMGY-VIFPVBQESA-N 216.240 1.669 30 40 BDEB C=CCN1CCN(c2oc(C)nc2C#N)CC1 72238499 CXMNYUSUWCACPS-UHFFFAOYSA-N 232.287 1.163 30 40 BDEB O=C1/C(=N\O)CCN1Cc1ccccc1 45929842 PVGRZVDDCGRIOF-BENRWUELSA-N 204.229 1.249 30 40 BDEB N#Cc1nc(O)c(-c2ccsc2)nc1C#N 84847046 UNKZQYRUAFQDJO-UHFFFAOYSA-N 228.236 1.654 30 40 BDEB O=C(CCC1CCCCC1)NC[C@H]1CO1 95096983 VPLYJPSLENWXBS-NSHDSACASA-N 211.305 1.862 30 40 BDEB CO[C@H](C)C(=O)Nc1cc(C#N)ccc1O 96450050 STTISUUKDUNMSK-SSDOTTSWSA-N 220.228 1.237 30 40 BDEB C=CCOc1cc(OC)ccc1C(=O)NC 97379796 ZDPRRFKRBMLYLR-UHFFFAOYSA-N 221.256 1.620 30 40 BDEB Cc1c(CN[C@@H](C)[C@@H]2CCCO2)cc(C#N)n1C 78912184 AXKURZMFAQQWGB-HZMBPMFUSA-N 247.342 1.862 30 40 BDEB N#CCOC(=O)c1c[nH]c2ccccc12 7191836 CKRRDEXIGHEYGO-UHFFFAOYSA-N 200.197 1.848 30 40 BDEB N#Cc1cccc(CN2CCC[C@H](O)C2)c1 20941468 XFVBBBVYPFNPMF-ZDUSSCGKSA-N 216.284 1.515 30 40 BDEB N#Cc1ccc(CN[C@H]2CCCNC2)cc1 43327118 UMYBFQAIEMSSQO-ZDUSSCGKSA-N 215.300 1.400 30 40 BDEB CCCN(CC#N)CC(=O)NCc1ccccc1 45092543 UYQWBZHSSPPSMT-UHFFFAOYSA-N 245.326 1.538 30 40 BDEB CCCNS(=O)(=O)c1cc(C#N)ccc1C 69977163 IXSPAXGGPLWTAT-UHFFFAOYSA-N 238.312 1.555 30 40 BDEB C=CCNC[C@H](O)c1cccc(OC)c1 32011684 UDGTZYHATIBJGJ-LBPRGKRZSA-N 207.273 1.504 30 40 BDEB C#CCOC(=O)c1snnc1-c1ccccc1 223832732 CIZFJQSLWQPCKI-UHFFFAOYSA-N 244.275 1.995 30 40 BDEB N#Cc1cccc(N2CCCOCC2)n1 80118667 INIXBSIFGWVRGS-UHFFFAOYSA-N 203.245 1.180 30 40 BDEB COc1ccc2c(c1)[C@@H]1O[C@H]1[C@@H](C)N2C(C)=O 252508498 XOFRSZYRKITHMQ-RDZIJCNDSA-N 233.267 1.890 30 40 BDEB N#C[C@@]1(c2ccccc2)CCC(=O)[C@H](C(=O)O)C1 669371002 MNVAICNAWZPSCR-BXUZGUMPSA-N 243.262 1.902 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@]2(CO2)[C@@H](F)C1 953091141 SALYLZTXVZGSGT-GZMMTYOYSA-N 231.267 1.734 30 40 BDEB C=CCCCNc1ccccc1C(=O)NCCO 77245977 OLRXKNOAUUQZEJ-UHFFFAOYSA-N 248.326 1.787 30 40 BDEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C=CC(=O)[C@@H]3C[C@@H]12 5437864 GQOWVFHMXITOCQ-QYJMMOQNSA-N 232.279 1.885 30 40 BDEB CCOC(=O)Nc1ccc[n+](CC#N)c1 20281528 HBWHAYCRUZKQCS-UHFFFAOYSA-O 206.225 1.066 30 40 BDEB in-vitro C[C@@H]1CCCC(C)(C)[C@]1(O)C#CC(=O)O 1599885 CLECYQRDJATPOF-SKDRFNHKSA-N 210.273 1.652 30 40 BDEB CN(C)C1CCC(NC2=CC(=O)C=CC2=O)CC1 1614482 PTWAEIUROSZOSN-UHFFFAOYSA-N 248.326 1.041 30 40 BDEB C(=N\n1cncn1)\c1c[nH]c2ccccc12 1877365 ZLUXXYHIJPELTH-NSIKDUERSA-N 211.228 1.642 30 40 BDEB N#Cc1cccnc1N1CCC(CN)CC1 44514835 YBQRQUYZZBTVAU-UHFFFAOYSA-N 216.288 1.128 30 40 BDEB CC(=O)O/N=C(Cl)/C(Cl)=N\OC(C)=O 33355091 KIGDWMWQZPZZOW-VTBWALSUSA-N 241.030 1.217 30 40 BDEB CCn1nc(CC#N)cc1C(F)(F)F 72209579 BLXJPXNJUZPVLV-UHFFFAOYSA-N 203.167 1.988 30 40 BDEB CC(C)(N)CNc1ccc(Cl)c(C#N)n1 261536885 UCDGUAYSXOXWQA-UHFFFAOYSA-N 224.695 1.756 30 40 BDEB CC[C@H](NC(=O)OC(C)(C)C)/C(N)=N/O 48686998 UXBYHJBZTWQSRO-LURJTMIESA-N 217.269 1.036 30 40 BDEB C#CCC(C)(C)COC(=O)c1ccnn1C 97376731 XVYVSNIIRZIIHB-UHFFFAOYSA-N 220.272 1.626 30 40 BDEB CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C=O 95803014 FLLMFXSFFYGQFI-VIFPVBQESA-N 225.288 1.975 30 40 BDEB N#Cc1ccccc1/C=C/C(=O)N1CCOCC1 263763 OXJMWNFKBFRJMF-AATRIKPKSA-N 242.278 1.430 30 40 BDEB CCOC(=O)[C@H]1O[C@@H]1C(Cl)(Cl)Cl 1717205 RBBLXYPYAFKWHX-IMJSIDKUSA-N 233.478 1.687 30 40 BDEB CC(=O)C(=CN/N=C(\C)c1c[nH]nc1C)C(C)=O 8651758 SUODBNMEDQBGHU-LZYBPNLTSA-N 248.286 1.094 30 40 BDEB COc1ccc(NC(=O)/C=N\O)c(Cl)c1 104359238 GRSYEABXQWAIBV-WZUFQYTHSA-N 228.635 1.747 30 40 BDEB C/C(=N\NC(=S)NC1CC1)c1ccco1 44063320 BCYXNOLDMFVCQY-KPKJPENVSA-N 223.301 1.630 30 40 BDEB C=CCOc1c(C=O)c(C(F)(F)F)nn1C 2567155 QBUPPHAIQCBXDC-UHFFFAOYSA-N 234.177 1.816 30 40 BDEB C#CCNC(=O)CN(CC)c1cc(C)cc(C)c1 48840097 FBZRVQCRKVIGSU-UHFFFAOYSA-N 244.338 1.879 30 40 BDEB CC(C)OCCn1cnc(C#N)c1C#N 97046121 CVPMDFOWWNNTCJ-UHFFFAOYSA-N 204.233 1.051 30 40 BDEB Cc1nnccc1C(=O)N(C)CC(C)(C)C#N 554559065 XVNDRMPCJPDMJJ-UHFFFAOYSA-N 232.287 1.407 30 40 BDEB C#CCNC(=O)c1cc2c(s1)CCCC2 32747942 VKKLNEDBQZCBFD-UHFFFAOYSA-N 219.309 1.990 30 40 BDEB Cc1nn(C)c2nc(Cl)c(C#N)cc12 33419699 ZFVCTMZYYFMTSL-UHFFFAOYSA-N 206.636 1.802 30 40 BDEB C=CCNC(=S)Nc1nc(C)cc(OC)n1 225925614 CVHFFTAGIHHYGN-UHFFFAOYSA-N 238.316 1.266 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@](C)(C=O)C1 95883916 WMUWPLWYXGELEE-NSHDSACASA-N 213.277 1.832 30 40 BDEB N#Cc1ccc([C@H]2N=C(O)[C@H]3CCCCN32)o1 95403390 ONFAXJMAYQTNIJ-KOLCDFICSA-N 231.255 1.974 30 40 BDEB C=CCNC(=O)COc1ccc(C=O)cc1OC 13608918 WXLIPTXIEUNDQQ-UHFFFAOYSA-N 249.266 1.189 30 40 BDEB N/C(=N\O)c1ccc(OCC(F)(F)F)nc1 19474948 SKVJWROXEQYVMB-UHFFFAOYSA-N 235.165 1.117 30 40 BDEB NC(=S)N/N=C/c1ccc(C(F)(F)F)o1 142057289 KIHRLXRAZFXGRA-KGVSQERTSA-N 237.206 1.466 30 40 BDEB C#CCNS(=O)(=O)c1cc(F)ccc1C 32406077 YVQMQTBTIQGYGR-UHFFFAOYSA-N 227.260 1.046 30 40 BDEB N#C[C@@H]1CN(Cc2ccccc2F)CCO1 106307561 JBRAPAOIBVQGST-LLVKDONJSA-N 220.247 1.550 30 40 BDEB Cc1ccccc1-c1nc(C#N)c(NN)o1 35672096 ASSJZTKLUZZLFZ-UHFFFAOYSA-N 214.228 1.807 30 40 BDEB N#Cc1c(-c2ccco2)nc(=S)[nH]c1O 2757968 NASUXDVGVOXDOR-UHFFFAOYSA-N 219.225 1.976 30 40 BDEB CCOC(=O)[C@H](C#N)[C@@H]1CCCCC1=O 38283806 WGMZNOGLEGTNEA-DTWKUNHWSA-N 209.245 1.449 30 40 BDEB CCCN/C(=N\C1CC1)NCc1cccc(O)c1 72283467 ILYYMLXZDDCHRP-UHFFFAOYSA-N 247.342 2.000 30 40 BDEB COc1cc(C)c(NC(=O)C(C)(C)C#N)cn1 225959160 CWOFYKXQRNKKLE-UHFFFAOYSA-N 233.271 1.887 30 40 BDEB C#CCNC(=O)[C@H]1CC(c2cccc(F)c2)=NO1 47932274 UXPBZFRFGPUIIV-GFCCVEGCSA-N 246.241 1.068 30 40 BDEB N#Cc1cc(Br)cc(CN)c1 95762105 OCPATBUYJSSEMJ-UHFFFAOYSA-N 211.062 1.779 30 40 BDEB C=C(C)CCOC(=O)c1cc(C(N)=O)cs1 96442862 XBYPRBJGQHLXHO-UHFFFAOYSA-N 239.296 1.970 30 40 BDEB O=CC12CC(OC(=O)c3ccccc3)(C1)C2 888088131 PYMYHHJBBINBDJ-UHFFFAOYSA-N 216.236 1.965 30 40 BDEB Cn1c(/C=N/O)nc2cc([N+](=O)[O-])ccc21 297686 RMXNAFJTPISZRR-BJMVGYQFSA-N 220.188 1.290 30 40 BDEB N/C(S)=N/N=C\c1ccc([N+](=O)[O-])cc1 15988079 HSDCBIHJEGDMDO-YHYXMXQVSA-N 224.245 1.173 30 40 BDEB COC(=O)/C(CCC(=O)O)=N\c1ccccc1 16189560 SOVBUXJAUVHDSK-RAXLEYEMSA-N 235.239 1.797 30 40 BDEB N/N=C1\C(=O)Nc2ccc(Br)cc21 7276326 XBENGBSMHPMKTK-UHFFFAOYSA-N 240.060 1.064 30 40 BDEB COc1cc(CC=O)cc(OC)c1OC 19729373 PDZYOCOHQGFKLC-UHFFFAOYSA-N 210.229 1.454 30 40 BDEB C=CCNC(=S)N/N=C1/C[C@@H]2CC=C[C@H]12 33691563 YXQRNZNIJLPEDN-GSHHHWRASA-N 221.329 1.589 30 40 BDEB CO[C@@H]1C=C(Br)C(=O)[C@H](C)O1 1566114 SZEBFBITOQGJBK-NJGYIYPDSA-N 221.050 1.226 30 40 BDEB CCCCCCCNC(=O)C(=O)NCC(C)C 111501347 LBBLZACDCXJQJE-UHFFFAOYSA-N 242.363 1.845 30 40 BDEB N#CCCN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 103878452 ACXNYGJPWCYWMB-RYUDHWBXSA-N 243.310 1.181 30 40 BDEB Cc1cc(Br)ccc1/C(N)=N/O 2547100 MHNDXOXCHFSJIY-UHFFFAOYSA-N 229.077 1.852 30 40 BDEB C#CC(=O)Nc1cccc(C(=O)O)c1C 61857157 GDSDMGQBWTWVAI-UHFFFAOYSA-N 203.197 1.265 30 40 BDEB CO/N=C(\C)c1sc2ncnn2c1C 5721873 FRINKJJGPDTYSB-VZUCSPMQSA-N 210.262 1.470 30 40 BDEB N#Cc1ccccc1CN(CCO)C1CC1 48065214 PLEMSLULMOQVSN-UHFFFAOYSA-N 216.284 1.515 30 40 BDEB COCc1nn(C(C)(C)C)c(N)c1C#N 225835095 PTQBPUSUTHLFGT-UHFFFAOYSA-N 208.265 1.238 30 40 BDEB C=C(Cl)Cn1cc(/C=C/C(=O)O)cn1 96528140 MECYQMCYSGUYTH-NSCUHMNNSA-N 212.636 1.733 30 40 BDEB C=C(CO)[C@H]1Cc2cc(C(C)=O)ccc2O1 13378415 JRWKMIYLVXKKAN-CYBMUJFWSA-N 218.252 1.741 30 40 BDEB endogenous,in-man CC1(C)O[C@@H]1C[S@@](=O)c1ccccc1 5432845 BOXNSHNNZJYOPI-YGRLFVJLSA-N 210.298 1.972 30 40 BDEB CSc1c(C(C)=O)c(C)oc(=O)c1C#N 16249238 PZKQYZCSTMODPH-UHFFFAOYSA-N 223.253 1.744 30 40 BDEB C=CCNC(=S)/N=c1\sccn1C 18202827 WROOCHFCOMMYDE-NTMALXAHSA-N 213.331 1.048 30 40 BDEB COc1ccc([C@@H](C#N)N2CCC(O)CC2)cc1 20178597 JIYVHAQFESCTSM-CQSZACIVSA-N 246.310 1.717 30 40 BDEB N#Cc1nnn2c1nc(N)c1c(Cl)cccc12 1590891 FZMFZBNZMLAYOQ-UHFFFAOYSA-N 244.645 1.385 30 40 BDEB CCCCCCCC(=O)N(CCO)CCO 1730216 FZQAYFWUOCXLKJ-UHFFFAOYSA-N 231.336 1.160 30 40 BDEB C#CCNC(=O)CSc1ccc(F)cc1F 58196032 JIQRYJCQIZOFCA-UHFFFAOYSA-N 241.262 1.806 30 40 BDEB Cn1nccc1C1CCN(CC#N)CC1 58355154 KIDHPENSYUDMDM-UHFFFAOYSA-N 204.277 1.123 30 40 BDEB COc1ccc(Cl)cc1/C(N)=N\O 16957901 KPARRGPIIUVUEI-UHFFFAOYSA-N 200.625 1.443 30 40 BDEB C=C(Cl)CN1CCCC[C@@H]1[C@H](C)O 69738374 DHORMPRNLNSCRW-VHSXEESVSA-N 203.713 1.974 30 40 BDEB C#CCNC(=O)c1nc(Cl)ccc1Cl 19965950 HMPAXBMRYANHPG-UHFFFAOYSA-N 229.066 1.751 30 40 BDEB N#Cc1nccnc1N1C[C@@H]2CCC[C@H]2C1 148310030 ROPWNSAQHRMCST-UWVGGRQHSA-N 214.272 1.585 30 40 BDEB N#C[C@H]1CN(Cc2ccccc2)CCC1=O 82371068 SQTSZZVHXRBLHW-LBPRGKRZSA-N 214.268 1.601 30 40 BDEB COc1ccc2c(c1)NC(=C(C(C)=O)C(C)=O)O2 40545986 YSMOIHYSAQGVNU-UHFFFAOYSA-N 247.250 1.889 30 40 BDEB CCCn1ncc(Br)c1C#N 96524376 YRBVLVOIHPMCJQ-UHFFFAOYSA-N 214.066 1.927 30 40 BDEB CS(=O)(=O)C/C(=N/O)c1ccc(F)cc1 96524443 UTUYPSKJMSMASC-LUAWRHEFSA-N 231.248 1.049 30 40 BDEB CC(C)(C)OC(=O)N1CC(OC[C@H]2CO2)C1 66309235 OTCZCPIWHUSOBM-VIFPVBQESA-N 229.276 1.021 30 40 BDEB COc1ccc2oc(/C=N/NC(N)=S)cc2c1 530751 STMKSNZPFBJNCW-AWNIVKPZSA-N 249.295 1.609 30 40 BDEB CN1CCC[C@@H](OC(=O)c2ccc(C#N)cc2)C1 3258325 UBTMNZQLYVCKMU-CYBMUJFWSA-N 244.294 1.809 30 40 BDEB C(=N/c1nc[nH]n1)\c1n[nH]nc1-c1ccccc1 6694710 XPLJIPPJYHAVND-WUXMJOGZSA-N 239.242 1.340 30 40 BDEB CC1=CC(=O)CC(=O)N1Cc1ccccc1 100128322 JBJKYANBIQOAGK-UHFFFAOYSA-N 215.252 1.892 30 40 BDEB N#CCN1CCC(OC[C@@H]2CCCCO2)CC1 84544099 MVUJDSNUQDQCBL-ZDUSSCGKSA-N 238.331 1.560 30 40 BDEB N#Cc1cccc(CN2C(=O)CSC2=O)c1 39947627 WKBNKRHXUBMWPG-UHFFFAOYSA-N 232.264 1.754 30 40 BDEB in-vitro COCCN(CCC#N)[C@@H]1C=CCCC1 83902731 WTCLKHKHLCSEFB-GFCCVEGCSA-N 208.305 1.957 30 40 BDEB O/N=C/c1c(Cl)nc2sccn12 17127300 DXQFSANBUYDTFX-FPYGCLRLSA-N 201.638 1.857 30 40 BDEB CC(C)(C)OC(=O)N1CCN[C@H](CC#N)C1 82360618 PQMGXPIFQIFJEX-SECBINFHSA-N 225.292 1.109 30 40 BDEB CCOC(=O)CCOc1ccc(C#N)cc1OC 36985588 ILMNKZNCCFOCHQ-UHFFFAOYSA-N 249.266 1.899 30 40 BDEB Cc1ccc(N2CC(=O)[C@H](C#N)C2)cc1 72206623 MITGKUVDEUIDBZ-SNVBAGLBSA-N 200.241 1.524 30 40 BDEB Cc1ccccc1Cn1ncc(C#N)c1N 70821453 YZGSDVKIWKHEPA-UHFFFAOYSA-N 212.256 1.694 30 40 BDEB C[C@]1(O)CC(=O)C=C(c2ccncc2)C1 40538554 MQENMLAMKXHELI-GFCCVEGCSA-N 203.241 1.579 30 40 BDEB CCC(=O)N[C@@H](C#N)c1ccccc1OC 49816540 SRDMYPFUBZEVBJ-JTQLQIEISA-N 218.256 1.786 30 40 BDEB CC1(C)OB([C@H](N)CCCF)OC1(C)C 196556838 QMVRVNLVINXMMC-MRVPVSSYSA-N 217.093 1.695 30 40 BDEB O=C(NC[C@@H]1CO1)c1ccn(C2CCCC2)n1 95096806 CQQPUDUTNOVGMS-SNVBAGLBSA-N 235.287 1.127 30 40 BDEB N#CC1CN(c2cc(C3CC3)ncn2)C1 390830699 MRWIHCUSSLMHAZ-UHFFFAOYSA-N 200.245 1.314 30 40 BDEB O=C(O)CC/C(=N/Nc1ccccc1)C(=O)O 17299870 IOQUUMIZAKYMNL-LCYFTJDESA-N 236.227 1.404 30 40 BDEB CCC(/C=N/Nc1nc(=O)c(C)n[nH]1)CC 6210932 JQYJFBJRMSXSRE-IZZDOVSWSA-N 223.280 1.307 30 40 BDEB CCc1nnc(S)n1/N=C/c1cccnc1 5410356 XLCOOTJSOOXCBI-KPKJPENVSA-N 233.300 1.406 30 40 BDEB C(=N/N=C/c1ccccn1)\c1cccnc1 1704052 VZJYNHKJKDXCLF-KAVGSWPWSA-N 210.240 1.930 30 40 BDEB N#CC1(C(=O)NCc2ccccc2)CC1 156818671 IHCXKNGZZHUEDB-UHFFFAOYSA-N 200.241 1.607 30 40 BDEB COCCN/C(N)=N/[C@H]1CCOc2ccccc21 75581892 USJLIDORIMETOO-NSHDSACASA-N 249.314 1.061 30 40 BDEB O=C(C[n+]1ccccc1)c1ccc(O)cc1 1685110 GJHFFLSKBCWFDN-UHFFFAOYSA-O 214.244 1.563 30 40 BDEB CN(CC#N)[C@@H](CCO)c1ccccc1 78947748 IEGBRTFKWZUNLU-LBPRGKRZSA-N 204.273 1.565 30 40 BDEB Cc1onc(C#N)c1C(=O)Nc1ccccn1 1382369 XVSFKUDGCZZQST-UHFFFAOYSA-N 228.211 1.502 30 40 BDEB Cc1ccc(/C=N\NC(N)=S)cc1C 56663772 MVLZAJPGODWMCF-SDQBBNPISA-N 207.302 1.471 30 40 BDEB C#CCCNC(=O)Cc1cccc(C)c1 70247084 JIFYTSAPXQWUJJ-UHFFFAOYSA-N 201.269 1.677 30 40 BDEB N#Cc1ccc(COC(=O)c2cnccn2)cc1 3556008 JVZFVUCGACBBBG-UHFFFAOYSA-N 239.234 1.705 30 40 BDEB CC[C@H](C)/C(O)=N/S(=O)(=O)N1CCCC1 48869443 GWZXHKQMRZHGKF-QMMMGPOBSA-N 234.321 1.330 30 40 BDEB CN/C(N)=N\C(=O)Nc1c(C)cccc1C 13115357 RRHJHSBDJDZUGL-UHFFFAOYSA-N 220.276 1.369 30 40 BDEB in-man C#CC[n+]1c(N)sc2cc(C)ccc21 39715816 IUEABMPIJVCILT-UHFFFAOYSA-O 203.290 1.713 30 40 BDEB CC[C@H](C)N/C(=N/C)NCCc1ccccn1 65502950 XBIMSKZKYRJAPR-NSHDSACASA-N 234.347 1.588 30 40 BDEB COC(OC)C(=O)C=C(SC)SC 38313304 AHQXYBZUUXDFAX-UHFFFAOYSA-N 222.331 1.742 30 40 BDEB CN1CCN(C2=CC(=O)CC(C)(C)C2)CC1 33850731 OUUOHGYXUMMUBZ-UHFFFAOYSA-N 222.332 1.507 30 40 BDEB O=C(O)C1=CC2=C(CCCC2)N[C@H]1S 217677320 OGMVAEZPALEAEI-VIFPVBQESA-N 211.286 1.685 30 40 BDEB CS(=O)(=O)C[C@@H](C#N)C1CCCCC1 217755549 QSKPVBSVRDVCKF-SNVBAGLBSA-N 215.318 1.751 30 40 BDEB CN(C)c1c(N)cc(C#N)n1C[C@@H]1CCCO1 225863475 RDJDHSNUCMCKLW-JTQLQIEISA-N 234.303 1.187 30 40 BDEB C#CCOc1c(C)cc([N+](=O)[O-])cc1C=O 225272734 PJYVPJOCAUGQIU-UHFFFAOYSA-N 219.196 1.728 30 40 BDEB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@H]2C#N)cc1 242574974 NNJZGGBLFKWIKN-YNEHKIRRSA-N 249.335 1.899 30 40 BDEB CC1(C)OB(c2cc(O)cc(C#N)c2)OC1(C)C 200805081 QAUOMWWGBVRQMR-UHFFFAOYSA-N 245.087 1.563 30 40 BDEB CC[C@H](C)/N=C(\N)NC[C@@H]1CCN(CC)C1 65503130 XLIXXLVPUWOSNX-QWRGUYRKSA-N 226.368 1.031 30 40 BDEB O=C(/C=C/c1ccccc1)CCN1CCOCC1 27430678 GBODZDQQWLZBRS-VOTSOKGWSA-N 245.322 1.991 30 40 BDEB CC(C)N(Cc1cccc(C#N)c1)C(=O)[C@H](C)N 79420946 FVIUEHFWTRWVKL-NSHDSACASA-N 245.326 1.642 30 40 BDEB CC(=O)C1=C(OCC(C)C)C=[S@@](C)(=O)N=C1 218808282 IJOMGTRSKZYOCJ-MRXNPFEDSA-N 243.328 1.218 30 40 BDEB C=C(C)[C@](C)(CC(N)=O)NC(=O)OC(C)(C)C 72481994 MHBCJYSNXINLOR-LBPRGKRZSA-N 242.319 1.721 30 40 BDEB COCCn1nc(CC(C)C)c(C#N)c1N 225837633 VGVWFPYKJAOCSK-UHFFFAOYSA-N 222.292 1.182 30 40 BDEB C=C[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1O 195567549 ZLVHBAQATQJPKJ-ZETCQYMHSA-N 236.227 1.605 30 40 BDEB C=C1CCC(NC(=O)[C@H]2CCOC2)CC1 618256433 IGSWMFSSNSJRJO-JTQLQIEISA-N 209.289 1.638 30 40 BDEB C=CCCC(=O)N1CC[C@H](Oc2ccncn2)C1 575606335 NWTSYBJVGFHBLL-NSHDSACASA-N 247.298 1.423 30 40 BDEB C=C(C)CNC(=S)Nc1cc(C)nc(C)n1 16283500 JVFAQVMXPJTKPD-UHFFFAOYSA-N 236.344 1.956 30 40 BDEB COc1ccc(/C=C2\COC(=O)C2=O)cc1OC 1653793 ZDESDODYHMUGKZ-WEVVVXLNSA-N 248.234 1.213 30 40 BDEB CO/N=C(\C)c1nc2ccccc2n1C 17696882 NFYWGQKDBFWLKZ-MDWZMJQESA-N 203.245 1.944 30 40 BDEB CCC[C@H]1O[C@@]1(CC)COC(=O)NC 1690650 XMPDSPRZQUTOJO-SCZZXKLOSA-N 201.266 1.690 30 40 BDEB Cc1ccc(NN=C2C(=O)CCC2=O)cc1 109708034 BPWMYISCFWNPFW-UHFFFAOYSA-N 216.240 1.695 30 40 BDEB CCCCCCCCN(CCO)CCO 100063548 QZQNMMLYACBCMJ-UHFFFAOYSA-N 217.353 1.634 30 40 BDEB C#CCNC(=O)N[C@H](C)CCc1cccn1C 96431296 NSMZZNCVPIQVNN-LLVKDONJSA-N 233.315 1.279 30 40 BDEB Cc1ccc([C@@H](C#N)N2CCOCC2)cc1 19934162 IWXFEKAXNRNYTE-CYBMUJFWSA-N 216.284 1.892 30 40 BDEB C#CCNC(=O)CN(C)[C@@H](C)c1ccc(F)cc1 16431829 XZZBPDVZSHDXND-NSHDSACASA-N 248.301 1.568 30 40 BDEB CCCC(=O)Nc1n[nH]c(SC)c1C#N 5237307 AFPFWFAAVAZBOO-UHFFFAOYSA-N 224.289 1.742 30 40 BDEB CC(=O)c1c(C)[nH]c(C(=O)CC#N)c1C 3280891 LPPFGQJSMHXOMT-UHFFFAOYSA-N 204.229 1.931 30 40 BDEB in-vitro C[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H](C)O1 44292778 JKGSSKJYWIWSLJ-QWRGUYRKSA-N 236.315 1.706 30 40 BDEB C1[C@H]2C3C(C4C3[C@@H]3C[C@H]4[C@H]4O[C@H]34)[C@H]1[C@H]1O[C@H]21 104146316 GRUYMPCCSKMLJH-RFMMNDDNSA-N 216.280 1.299 30 40 BDEB N#CCSc1nnc(-c2cccnc2)o1 5008026 RYXSXMHNDQQAEA-UHFFFAOYSA-N 218.241 1.747 30 40 BDEB Oc1ccc(/C=N/Nc2nncs2)c(O)c1 4476332 GRDDABOEIJOKSJ-ONNFQVAWSA-N 236.256 1.395 30 40 BDEB C[C@@H]1CCCN(CC(=O)N[C@@](C)(C#N)C2CC2)C1 7016211 NRNMEMRVIBJUGY-RISCZKNCSA-N 249.358 1.527 30 40 BDEB C#CCNC(=O)c1cccc(Br)c1 18891232 PYWDQBUVPKGSAD-UHFFFAOYSA-N 238.084 1.812 30 40 BDEB N#C[C@@H]1CNc2cc(F)c(F)cc2C1=O 67341194 MIHNJHFLPKNLHA-RXMQYKEDSA-N 208.167 1.713 30 40 BDEB N#C[C@@H]1C2(CCCCC2)[C@@]1(C#N)C(=N)N 138835886 LFZGCAWKCKJDNI-LDYMZIIASA-N 202.261 1.536 30 40 BDEB N#Cc1cccc(-c2nn3cnnc3s2)c1 41126821 ZXNBTBKSMWMNOO-UHFFFAOYSA-N 227.252 1.724 30 40 BDEB C=C[C@H](C)NC(=O)N1CCC[C@@H](OC)C1 94039823 MYLMKSCVCKKFPB-VHSXEESVSA-N 212.293 1.381 30 40 BDEB CNc1nn(-c2ccc(C)c(C)c2)nc1C#N 256046325 FGZBHSDSFACAPM-UHFFFAOYSA-N 227.271 1.798 30 40 BDEB C=CCNC(=O)N[C@@H](CCOC)C(C)(C)C 252489716 JYFIJLDAWKNACC-JTQLQIEISA-N 228.336 1.923 30 40 BDEB CC(C)(C)OC(=O)N1CC/C(=N\O)C1 100051096 VGGFRVVFQKZXFV-JXMROGBWSA-N 200.238 1.457 30 40 BDEB COC(=O)[C@@H]1C(OC)=CC(=O)[C@@H]2CCCC[C@@H]12 5028808 MGBQQBHMGPBISH-LNLATYFQSA-N 238.283 1.695 30 40 BDEB C(=C\c1ccccc1)\B1OCCNCCO1 204361741 FYJQNZMVWCSWMH-SREVYHEPSA-N 217.077 1.364 30 40 BDEB CC#CCN1CCC[C@H]1c1noc(C)n1 76040184 SWSNKLVJCFAGPQ-JTQLQIEISA-N 205.261 1.538 30 40 BDEB O/N=C(\Cn1ccnc1)c1ccccc1 13133563 SJCZWQOTCWDEHH-ACCUITESSA-N 201.229 1.762 30 40 BDEB CN1Cc2sc(N)c(C#N)c2CC1(C)C 210021 UPOCLQGBJVGXOX-UHFFFAOYSA-N 221.329 1.968 30 40 BDEB C=C[C@@H](C)ON1C(=O)c2ccccc2C1=O 40601 DPOPIOOTOIHQKS-MRVPVSSYSA-N 217.224 1.789 30 40 BDEB CC(C)(C)OC(=O)n1ncc(C#N)c1N 44903044 BAULGKJYCUDWDR-UHFFFAOYSA-N 208.221 1.120 30 40 BDEB in-vitro N#Cc1cccnc1NCCNc1ccccn1 48374714 SKOUVAZCYBTONW-UHFFFAOYSA-N 239.282 1.872 30 40 BDEB Cc1nc(S[C@H](C)C(N)=O)c(C#N)c(C)c1C 5172498 RVGNNANOHBHLEJ-SECBINFHSA-N 249.339 1.844 30 40 BDEB N#Cc1ncn(C[C@@H]2CCCCO2)c1C#N 97232544 LIXWDWPQAPSGOA-VIFPVBQESA-N 216.244 1.196 30 40 BDEB CCCc1nn(Cc2ccc(C#N)cc2)c(=O)o1 96474549 LOOMCMOANMNWNE-UHFFFAOYSA-N 243.266 1.709 30 40 BDEB C=CCn1ncc(CN2CCC[C@H](O)C2)c1C 72397842 CFYDHZIKRDIQKJ-ZDUSSCGKSA-N 235.331 1.334 30 40 BDEB C=CCN[C@@H]1CCN(C(=O)OC(C)(C)C)C1 95628567 BASDAUCXSBFIQQ-SNVBAGLBSA-N 226.320 1.771 30 40 BDEB CCOC(=O)c1cc(C#N)c(Cl)nc1C=O 256051260 ILFGJQVNBXARHQ-UHFFFAOYSA-N 238.630 1.596 30 40 BDEB C=CCN(CC=C)C(=O)CN1CCSCC1 47987139 QWCQTLKKWUTYEY-UHFFFAOYSA-N 240.372 1.236 30 40 BDEB O=C(NO)C(=O)Nc1cc(Cl)ccc1Cl 5497494 IWUWLVFWWFTOAC-UHFFFAOYSA-N 249.053 1.437 30 40 BDEB CC1=N/C(=C\c2ccc(C#N)cc2)C(=O)O1 5722780 NHXUQWNMPAHIRM-WDZFZDKYSA-N 212.208 1.874 30 40 BDEB C=CCN(C)C(=O)NC[C@H](C)Cn1cccn1 153948168 PSYPKETYOXUDLM-NSHDSACASA-N 236.319 1.347 30 40 BDEB C=CCNC(=O)NCCOc1cccc(C)c1 32862642 OJQOZZRFRIJUNQ-UHFFFAOYSA-N 234.299 1.859 30 40 BDEB N#CCCN[C@H](Cc1ccccc1)C(=O)O 3046077 RDEPSYXOVXRWGR-LLVKDONJSA-N 218.256 1.186 30 40 BDEB N=C(N)N/N=C(\c1ccc(F)cc1)C1CC1 8622629 LNAQGHRFQOUMMN-GDNBJRDFSA-N 220.251 1.423 30 40 BDEB C[C@H](C#N)CNC(=O)[C@@]1(C)CC1(Cl)Cl 71893495 MDKIBCLMQNLIOU-HTRCEHHLSA-N 235.114 1.846 30 40 BDEB C=C1C(C)(C)[C@@]2(C(=O)O)CC[C@]1(C(N)=O)C2 26441732 UEWSBSSBTWURBG-RYUDHWBXSA-N 223.272 1.309 30 40 BDEB CCCc1c(N)cc(C#N)n1CCOC 225853599 IMANZCRHEXAMFD-UHFFFAOYSA-N 207.277 1.541 30 40 BDEB C(#C[C@]12CCOC[C@H]1O2)c1ccccc1 95951692 JUXFFCLJWHMWIW-OLZOCXBDSA-N 200.237 1.596 30 40 BDEB CCOc1ccccc1C(=O)NC[C@H]1CO1 95096887 HUVGMYQKKUIUNZ-VIFPVBQESA-N 221.256 1.214 30 40 BDEB O=C(/C=C/N1CCOCC1)c1ccccc1O 96137222 SLAKBDHQVOYWDP-AATRIKPKSA-N 233.267 1.421 30 40 BDEB Cc1nn(-c2ccc3c(c2)OCO3)c(N)c1C#N 604941601 TYDLKGTXORCRLG-UHFFFAOYSA-N 242.238 1.363 30 40 BDEB CN/C(N)=N/CCCOCCc1ccccc1 252497804 QQRWFJWSKLRSML-UHFFFAOYSA-N 235.331 1.170 30 40 BDEB CC(C)(C)OC(=O)c1ccc([C@@H](N)C=O)cc1 604937801 SCPOOUZYZUGONV-NSHDSACASA-N 235.283 1.841 30 40 BDEB C#CCN(CC)C(=O)Nc1nccs1 56517454 NBHHIKURGTXNSO-UHFFFAOYSA-N 209.274 1.630 30 40 BDEB CC[C@@H](NCCCC#N)c1noc(C)n1 97374419 MLNWLWPGESIQCH-SECBINFHSA-N 208.265 1.723 30 40 BDEB N#CC(C#N)/N=N\c1ccc(C(=O)O)cc1 17285676 WNVACCWQWPVLTG-YPKPFQOOSA-N 214.184 1.884 30 40 BDEB CC[P+](CC)(CC)C/C(=N/O)NC(N)=O 4277539 VGSFWEILUCCHJQ-UHFFFAOYSA-O 234.260 1.520 30 40 BDEB COc1c(C#N)c(OC)c(OC)c(C#N)c1OC 387684 GSOLBFAKWMFRIO-UHFFFAOYSA-N 248.238 1.464 30 40 BDEB C=CCNC(=O)NC(=O)Cc1ccccc1 1724657 PKDXIKXNQZGNSG-UHFFFAOYSA-N 218.256 1.241 30 40 BDEB Cc1nc(S)nc(O)c1CCS 8627354 CEWUFZNZIMPMCT-UHFFFAOYSA-N 202.304 1.252 30 40 BDEB C#CCC(C)(C)OC[C@H](O)CN1CCCCC1 28295168 GPBKIEXKUNZFBT-CYBMUJFWSA-N 239.359 1.652 30 40 BDEB N#Cc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1 2731820 YIALWNWWJOVCJG-ZJUUUORDSA-N 234.280 1.346 30 40 BDEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(O)[C@@H]2C(=O)O 28580607 DZXZRKNGUCWZFE-BUYFANAVSA-N 227.260 1.114 30 40 BDEB 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CTOJNROIDREKMJ-QWHCGFSZSA-N 234.343 1.939 30 40 BDEB Cc1ccc(/C([N+](=O)[O-])=[N+](\[O-])O)c(C)c1 95116270 XOQGPFDFRJLSBT-UHFFFAOYSA-N 210.189 1.226 30 40 BDEB CC(C)(C)OC(=O)NC12COC(C=O)(C1)C2 1083103447 DBMVYXSRNBLZLX-UHFFFAOYSA-N 227.260 1.012 30 40 BDEB C=CCNC(=O)NCCc1ccc(N(C)C)cc1 38585527 PBKCUGHUCHIWMJ-UHFFFAOYSA-N 247.342 1.780 30 40 BDEB CC(=O)/C=C1\CC(=O)Nc2ccccc2N1 16952872 RCYMCAMDQNXWCC-RMKNXTFCSA-N 216.240 1.914 30 40 BDEB Cc1ccc(OCC#CCN2CCNCC2)cc1 23116704 UNDPSASGNRKGQL-UHFFFAOYSA-N 244.338 1.282 30 40 BDEB COC(=O)[C@H](C)CN(C)c1cc(C#N)ccn1 42707627 VOPJESOZURRWCB-SECBINFHSA-N 233.271 1.199 30 40 BDEB CCOC(=O)[C@@H](C#N)C(=O)c1ccco1 12016188 MGSRVZOQMCXRTG-ZETCQYMHSA-N 207.185 1.165 30 40 BDEB Cc1nn(CC#N)c(=O)n1-c1ccccc1F 4072950 QEZLYBHIRMYROL-UHFFFAOYSA-N 232.218 1.005 30 40 BDEB CC[C@H](C)/N=C(\N)NC[C@H]1CCN(CC)C1 65503140 XLIXXLVPUWOSNX-WDEREUQCSA-N 226.368 1.031 30 40 BDEB C[C@](O)(CNC(=O)C#Cc1ccccc1)C1CC1 95406203 RYDDUNWBEBYSMC-HNNXBMFYSA-N 243.306 1.315 30 40 BDEB Cc1ccc2cccc(N=C(N)N)c2n1 61875565 XRMHVGZXXCTUAV-UHFFFAOYSA-N 200.245 1.448 30 40 BDEB COC(=O)C#Cc1cn(C(C)C)nc1C 72339671 OEWCSJYKKZROAC-UHFFFAOYSA-N 206.245 1.297 30 40 BDEB CN1CCN/C1=C\C(=O)c1ccccc1 72329871 OFNZNOUQHFYJGA-FMIVXFBMSA-N 202.257 1.246 30 40 BDEB N#C[C@H](Cc1c[nH]c2ccccc12)C(N)=O 44903967 IACAYKZJTOEXEO-QMMMGPOBSA-N 213.240 1.335 30 40 BDEB N#Cc1cccc(N2C[C@@]3(CCNC3)CC2=O)c1 96238871 JHHPPYQMEFEWMS-AWEZNQCLSA-N 241.294 1.275 30 40 BDEB N#CCCCCN1CC[C@](O)(C(F)(F)F)C1 97227400 ZGGIMMGYMFKJIZ-SECBINFHSA-N 236.237 1.679 30 40 BDEB CC(=O)/C=C1\Nc2cccnc2N=C1O 12363976 KXUKTFMLONEVRT-YVMONPNESA-N 203.201 1.568 30 40 BDEB C=CCNC(=O)N(C)Cc1ccc(C(N)=O)cc1 32779640 VWFYAKHUDQADOB-UHFFFAOYSA-N 247.298 1.113 30 40 BDEB C=CCOC[C@@H](O)CN(C)C1CCCCC1 6375394 HNETUZWEGUBQHT-ZDUSSCGKSA-N 227.348 1.814 30 40 BDEB Cc1cc(C)n(CCC#N)c(=O)c1C#N 43179049 HHFKYGKUFGMCIC-UHFFFAOYSA-N 201.229 1.251 30 40 BDEB C[C@H]1CC(C)(C)CC[C@@H]1NCC(=O)NCC#N 97099830 SSZSSLAZRBWZTA-QWRGUYRKSA-N 237.347 1.431 30 40 BDEB N/C(=N\O)c1cc(-c2ccccc2F)ccn1 117579407 VDNXVIREQXRLTL-UHFFFAOYSA-N 231.230 1.982 30 40 BDEB O/N=C\c1cc(Br)ccc1O 100113487 YSDJVLAQRCCLPB-WTKPLQERSA-N 216.034 1.963 30 40 BDEB Cc1cc(/N=C2\CCC[C@@H]2C(=O)C(=O)O)n(C)n1 97679525 GIXKATVMUJLLLY-AXPYHWFSSA-N 249.270 1.255 30 40 BDEB Oc1cccc(/C=N/N2CCOCC2)c1 20929934 MBZQQQFSPDMSGC-FMIVXFBMSA-N 206.245 1.058 30 40 BDEB N#CCN[C@@H](CO)c1ccc(Cl)c(F)c1 97238456 ULSRDGLMVKKADX-JTQLQIEISA-N 228.654 1.626 30 40 BDEB Cc1nc(N2CCN(C)CC2)ccc1C#N 72224640 SFEVCNGNOGSCML-UHFFFAOYSA-N 216.288 1.014 30 40 BDEB CN(C)C(=NCCCc1ccc(O)cc1)N(C)C 97227334 OEUVRNWMMNAMTK-UHFFFAOYSA-N 249.358 1.804 30 40 BDEB CCOC=C(C(=O)OCC)C(=O)C(F)(F)F 1857777488 XNGGOXOLHQANRB-UHFFFAOYSA-N 240.177 1.601 30 40 BDEB C=C(C)CN1CCC(CNC(C)=O)CC1 47772011 XTHQQMQMFWGBJN-UHFFFAOYSA-N 210.321 1.411 30 40 BDEB N#Cc1cc(N(C#N)CCCO)ccc1F 96436677 GLJIKLBMBGFIHU-UHFFFAOYSA-N 219.219 1.367 30 40 BDEB O=C(O)CCC(=O)/C=C1/Nc2ccccc2C1=O 5159136 CQGTWYJXHYSYMN-YRNVUSSQSA-N 245.234 1.613 30 40 BDEB Cc1ccccc1N/N=C(/C#N)C(N)=S 46208 YILSEDNYFOYLLU-ZROIWOOFSA-N 218.285 1.573 30 40 BDEB CSc1snc(SCC(N)=O)c1C#N 2190322 YNUXXVYWLRMLJK-UHFFFAOYSA-N 245.354 1.314 30 40 BDEB C=C(C)CNC(=S)N/N=C1/C[C@H]2CC=C[C@@H]12 36235243 VZAATXKCIMGLGD-IUVOVWGLSA-N 235.356 1.979 30 40 BDEB O=C1c2ccccc2C(=O)N1CCC[C@@H]1CO1 5552489 DDJPULUYCYQIBS-SECBINFHSA-N 231.251 1.462 30 40 BDEB C=CCN(CC(=O)O)C(=O)C1CC=CC1 86138023 CKFYQVSOAPJNRH-UHFFFAOYSA-N 209.245 1.052 30 40 BDEB C=CCNC(=O)[C@@H]1CCC(=O)N1Cc1ccco1 72238393 QWZGYLCZGPIZBU-NSHDSACASA-N 248.282 1.073 30 40 BDEB CC/N=C(/NCCCCC#N)NC1CC1 225543170 XYCQTIGFCLVSFQ-UHFFFAOYSA-N 208.309 1.398 30 40 BDEB C=C(C)CN1C(=O)N[C@@](C)(C(C)C)C1=O 92892557 FMVIWFWKHMLPHC-NSHDSACASA-N 210.277 1.529 30 40 BDEB C=CCNc1nn(-c2ccccc2)nc1C(=O)O 256048565 UKZRPNDDOPVVHQ-UHFFFAOYSA-N 244.254 1.563 30 40 BDEB CN(C)/C(N)=N/CCc1cccc(Cl)c1 252506971 WEFQYCSAWDLQJO-UHFFFAOYSA-N 225.723 1.759 30 40 BDEB Cc1c(C#N)c(N(C)C)nc(N(C)C)c1C=O 98180792 NROFSKZJMSVNJA-UHFFFAOYSA-N 232.287 1.206 30 40 BDEB C[C@@H](O)CN(CC#N)Cc1ccccc1 96421163 WCSASNPYZYKCBK-LLVKDONJSA-N 204.273 1.393 30 40 BDEB CCOC(=O)c1cnn(C(C)(C)C)c1C#N 5858397 LAGPFWNCTYDVGM-UHFFFAOYSA-N 221.260 1.686 30 40 BDEB C#CCn1c(=N)sc2cc(OC)c(OC)cc21 100968542 BGDTWRWJDAXJGC-UHFFFAOYSA-N 248.307 1.833 30 40 BDEB C=C(C)[C@@H]1CC(NC(C)=O)=C(C(C)=O)C1 517454 ISNFTCQSWVZKNA-JTQLQIEISA-N 207.273 1.952 30 40 BDEB biogenic CC(=O)Oc1cc([N+](=O)[O-])ccc1C#N 1661268 BZZOKDPKFCHIGN-UHFFFAOYSA-N 206.157 1.392 30 40 BDEB CC(C)SC/C(O)=N/c1ncn[nH]1 23140556 UNTUHWLFOIHABH-UHFFFAOYSA-N 200.267 1.534 30 40 BDEB N#CCS(=O)(=O)c1ccc(F)cc1F 35676548 HQEVHJPBWRKDAA-UHFFFAOYSA-N 217.196 1.262 30 40 BDEB C=C[C@@H](CCO)NC(=O)OC(C)(C)C 39091346 VNWPKAFSYOPPBD-QMMMGPOBSA-N 201.266 1.448 30 40 BDEB CN1CCN(Cc2ccccc2C#N)CC1 19519356 SZENQRLSNAOEPP-UHFFFAOYSA-N 215.300 1.306 30 40 BDEB in-vitro C/C(=N\N=C(N)N)c1cccc(Cl)c1 5446536 KZWOILLLEJJMPT-AWNIVKPZSA-N 210.668 1.337 30 40 BDEB Cc1nccn1CC(=O)Nc1ccccc1C#N 19847105 SDPJKTVLOQSNSF-UHFFFAOYSA-N 240.266 1.702 30 40 BDEB N#Cc1cc(F)c(N2CC[C@H](O)C2)c(F)c1 71916168 YBHLFENDIAXXCZ-QMMMGPOBSA-N 224.210 1.407 30 40 BDEB CCN/C(=N\Cc1ccccc1C)NC 95959826 BGLDKTCKVCNWMR-UHFFFAOYSA-N 205.305 1.680 30 40 BDEB C=CCOCC/N=C(\N)N1CCC[C@H](C)C1 195556012 LTRWGIODBIGEBP-NSHDSACASA-N 225.336 1.236 30 40 BDEB O[C@@H]1c2ccc3ccccc3c2[C@@H]2O[C@H]2[C@@H]1O 141830494 YMUIEZKBBVSZNE-MQYQWHSLSA-N 228.247 1.688 30 40 BDEB CN(C)C(=NCC(=O)Nc1ccccc1)N(C)C 252495721 OXQABMRRSKIBKO-UHFFFAOYSA-N 248.330 1.104 30 40 BDEB C[C@@H]1C[C@H]2O[C@@H]2CN1C(=O)OC(C)(C)C 252479671 BJRIOZBLAYIWJA-IWSPIJDZSA-N 213.277 1.783 30 40 BDEB CNc1ccc(Nc2cnc(C#N)cn2)cn1 97377609 QZVGVXCEXJYYJT-UHFFFAOYSA-N 226.243 1.529 30 40 BDEB C=C(Br)CN1CCOCC1 20169347 NGJIFSVCTDWVQT-UHFFFAOYSA-N 206.083 1.227 30 40 BDEB in-vitro COc1c(F)c(C#N)c(F)c(F)c1C#N 387683 YLHVTXTXEMXKAN-UHFFFAOYSA-N 212.130 1.856 30 40 BDEB N#CCSC1=NS(=O)(=O)c2ccccc21 79052167 MHASPMMPFSXRFD-UHFFFAOYSA-N 238.293 1.392 30 40 BDEB C=CCOC[C@H](O)CN(C)C1CCCCC1 1640255 HNETUZWEGUBQHT-CYBMUJFWSA-N 227.348 1.814 30 40 BDEB C1CCN2CCC[C@H](COC[C@@H]3CO3)[C@H]2C1 109687407 VGHVJYWAZOHUPH-JHJVBQTASA-N 225.332 1.666 30 40 BDEB N#C/C(=N/O)C(=O)Nc1ccc(Cl)cc1 101390789 FXQJMCJDVKJNBP-JYRVWZFOSA-N 223.619 1.632 30 40 BDEB C[C@@H](C#N)Sc1nnc2ccccn12 3363649 BYLJYWDKVKQJNK-ZETCQYMHSA-N 204.258 1.733 30 40 BDEB Cc1nn(C)c(C)c1C(=O)/C=C/c1csnn1 49151542 RCZRRXOXOIZXAI-SNAWJCMRSA-N 248.311 1.785 30 40 BDEB N#CCSCCCn1nccc1[N+](=O)[O-] 89885090 OPVBRMAFWAMISX-UHFFFAOYSA-N 226.261 1.438 30 40 BDEB CC(/C=N\NC(=N)N)=C/c1ccccc1 31647653 JWXAGPNSDZBUAD-LKHNBVGISA-N 202.261 1.559 30 40 BDEB C=C1C(=O)O[C@H](CCCCC)[C@@H]1C(=O)O 1620008 YZCRACGZKLIGLZ-RKDXNWHRSA-N 212.245 1.749 30 40 BDEB biogenic C=CCNC(=O)c1c(N)c2ccccc2[nH]c1=O 34633137 LCJWXUUZHRVUKZ-UHFFFAOYSA-N 243.266 1.026 30 40 BDEB Cc1ccccc1NC(=O)NC[C@H]1CO1 95096995 BURIUVUFMATOBV-VIFPVBQESA-N 206.245 1.515 30 40 BDEB O=c1c(/C=N\O)coc2ccc(F)cc12 100918300 NZZHRRVPHZASLL-QCDXTXTGSA-N 207.160 1.740 30 40 BDEB C#C[C@H](NC[C@@H](O)c1ccccc1)[C@H]1CCCO1 390834405 YDMRTROADGGPEA-RRFJBIMHSA-N 245.322 1.490 30 40 BDEB C=CCCCCCN1CCOC[C@H]1C#N 193431681 QKVQIVKWURSDOQ-GFCCVEGCSA-N 208.305 1.957 30 40 BDEB C[C@](C#N)(NC(=O)CN1CCCCCC1)C1CC1 7016084 YJEOZPGAOWRSOC-CQSZACIVSA-N 249.358 1.671 30 40 BDEB C=C[C@H]1[C@@H](C(=O)Nc2ccccc2)CN1C 5064108 IRXXHPHZAMIKON-RYUDHWBXSA-N 216.284 1.741 30 40 BDEB CNC(=O)O/N=C(/C)c1ccc(C#N)cc1 5412598 VPOLOTIWWHCEOB-ZSOIEALJSA-N 217.228 1.638 30 40 BDEB N#CC1(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1 156839788 GXSJWJBMORNFCA-UHFFFAOYSA-N 231.211 1.837 30 40 BDEB N#CCC(=O)NC(=O)Nc1cccc(Cl)c1 239562697 KTLFNJSKSHKLLQ-UHFFFAOYSA-N 237.646 1.902 30 40 BDEB C=CCNC(=O)CSCc1c(C)noc1C 41294747 MRYISHLEHYFOGY-UHFFFAOYSA-N 240.328 1.827 30 40 BDEB O=C1C=CC(=NOC(=O)Cc2ccccc2)C=C1 265556 KCSLIOWOGOVVCX-UHFFFAOYSA-N 241.246 1.823 30 40 BDEB N#CCSc1nncn1-c1ccccc1 3452884 JLBXCAIRGBJCAV-UHFFFAOYSA-N 216.269 1.883 30 40 BDEB O=c1nc(N/N=C/c2ccccc2Cl)cn[nH]1 3946744 RFEUOGIPSVJSNL-LFYBBSHMSA-N 249.661 1.264 30 40 BDEB Cc1nc(OCC(N)=O)c(C#N)c2c1CCCC2 13692606 VATIAKSFDQFHKY-UHFFFAOYSA-N 245.282 1.005 30 40 BDEB CC(C)(O)Cn1ncnc1-c1cccc(C#N)c1 96435848 BPJFITPHUVMELO-UHFFFAOYSA-N 242.282 1.588 30 40 BDEB N#Cc1c(N)c2c3c(sc2[nH]c1=O)CCC3 28286664 HKRNOPQHHYZYIA-UHFFFAOYSA-N 231.280 1.532 30 40 BDEB CCOc1ccccc1[C@@H]1CNC[C@H]1C#N 409423632 TVGIFDQNFQPSEW-ZYHUDNBSSA-N 216.284 1.912 30 40 BDEB C=CCCC(=O)Nc1ccc(CC(N)=O)cc1 49509986 AVFZERWMGOBMMY-UHFFFAOYSA-N 232.283 1.619 30 40 BDEB COc1cc(C#N)cc(CN(C)C)c1OC 225722841 GSTVLKGLYWWFOH-UHFFFAOYSA-N 220.272 1.637 30 40 BDEB CCOc1ccc([C@@H]2C[C@@H]2N=C(NC)NC)cc1 195549111 DZSUJTPBHSYQEC-STQMWFEESA-N 247.342 1.736 30 40 BDEB CC[C@H](C)n1c(C#N)cc(N)c1OCCOC 225875829 DILPPFBOWKBQQT-VIFPVBQESA-N 237.303 1.938 30 40 BDEB C#CCNC(=O)N1CC[C@@H](C(C)(C)C)[C@@H](O)C1 95996640 YXNDPRTZOCUMHT-MNOVXSKESA-N 238.331 1.058 30 40 BDEB C=CCNC(=S)/N=c1/ccccn1CC 100686809 QVUWABDDWWLZLK-RAXLEYEMSA-N 221.329 1.469 30 40 BDEB CC(C)=CC(=O)[C@@H](C#N)C(=O)N1CCCC1 103502689 WFRYRWBGMMCXHY-SNVBAGLBSA-N 220.272 1.284 30 40 BDEB C[C@@H](CCC#CC(=O)O)O[C@@H]1CCCCO1 1642766 FPHLQDZWQSLPMK-CMPLNLGQSA-N 226.272 1.786 30 40 BDEB COC(=O)/C(C#N)=N/Nc1cc(C)ccc1O 23410419 NPGVJMGEBWLHSY-NTEUORMPSA-N 233.227 1.165 30 40 BDEB [N-]=[N+]=C1C(=O)C=Cc2nc3ccccc3nc21 4962630 PNDCJNGNAFSTFE-UHFFFAOYSA-N 222.207 1.245 30 40 BDEB C[C@@H](C#N)OC(=O)[C@H](C)Oc1ccc(C#N)cc1 24724306 YUGACSAIYSXADB-UWVGGRQHSA-N 244.250 1.781 30 40 BDEB CCn1c(=O)c(/C=N/O)c(O)c2ccccc21 100192974 KHBNXTSEHQDEOR-NTUHNPAUSA-N 232.239 1.535 30 40 BDEB CS(=O)(=O)OCCc1cccs1 22006973 VUMFRFIVUQTAPJ-UHFFFAOYSA-N 206.288 1.267 30 40 BDEB in-vitro NC(=S)N/N=C/c1ccc(Cl)s1 1700315 HPZHOKAWTSGMBP-YCRREMRBSA-N 219.722 1.569 30 40 BDEB CC(=O)/C=C(/C)NCCN/C(C)=C\C(C)=O 104245318 JBPDKWSODLKWPV-XOHWUJONSA-N 224.304 1.151 30 40 BDEB CO/N=C/NC(=O)NOCc1ccc(C)cc1 12954757 WQCUPMYDOVCSDW-UHFFFAOYSA-N 237.259 1.316 30 40 BDEB CCOc1ccc(C#N)cc1N[C@@H](C)C(N)=O 49080560 KFBYGUZCOCCNJQ-QMMMGPOBSA-N 233.271 1.243 30 40 BDEB C=C1CN(C(=O)OC(C)(C)C)C(=O)C1(F)F 118827486 WXNCMZAIMHJSPI-UHFFFAOYSA-N 233.214 1.955 30 40 BDEB N#Cc1ccc(C(=O)NCc2ccccn2)cc1 7718759 CVOCDFZQRNUYBF-UHFFFAOYSA-N 237.262 1.883 30 40 BDEB C#CCNC(=O)c1cc2ccc(C)cc2[nH]1 84209980 JLKBJOVGYPVXKR-UHFFFAOYSA-N 212.252 1.839 30 40 BDEB C#Cc1cccc(NC(=O)NCC=C)c1 43986342 VGRWBHFVEJNGOI-UHFFFAOYSA-N 200.241 1.975 30 40 BDEB Cc1cc(C)c(C#N)c(N(C)C[C@@H](C)C(=O)O)n1 42704190 AQXSBISVCNSXRY-SECBINFHSA-N 247.298 1.727 30 40 BDEB CN(CC/C(=N/O)C(=O)c1cccnc1)N=O 100498281 WUKFKMZZMBVCDX-XFXZXTDPSA-N 236.231 1.098 30 40 BDEB in-vitro CC(C)[C@@H](/N=C/c1ccccc1O)C(=O)O 13099239 RUNAUAUFPNXLFO-ZTFCMROMSA-N 221.256 1.920 30 40 BDEB in-vitro Cc1noc(COc2ccc(C#N)cc2)n1 20253714 WSFUZAFQOLLWMY-UHFFFAOYSA-N 215.212 1.829 30 40 BDEB C#Cc1cc(N2CCOCC2)cc2nonc12 78546333 WJIAPZQEIGNDQV-UHFFFAOYSA-N 229.239 1.041 30 40 BDEB C[C@]12CN([N+](=O)[O-])[C@]3(C#N)C[C@@H]1CC[C@]23C 100319087 KFBZGFJRHWJDSU-MMWGEVLESA-N 221.260 1.582 30 40 BDEB N#C[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1 11893937 KUSGKIQECFLDNO-JTQLQIEISA-N 218.231 1.698 30 40 BDEB N#Cc1cccc(CN(CC(=O)O)C2CC2)c1 37598020 JDBDYQHVKZJBED-UHFFFAOYSA-N 230.267 1.607 30 40 BDEB N#Cc1ccccc1CN1CCCC[C@H]1CN 44557088 URFCSHSDONQURY-AWEZNQCLSA-N 229.327 1.871 30 40 BDEB CCCN1C(=O)/C(=N\O)c2c(C)cccc21 46085146 HOKHHAWQPKTSQG-QBFSEMIESA-N 218.256 1.930 30 40 BDEB COc1ccc([C@@H]2CNC[C@H]2C#N)cc1 260030142 ZCTPTWWEYPDCGE-PWSUYJOCSA-N 202.257 1.522 30 40 BDEB CNC(=O)O/N=C(\C)c1ccc(C#N)cc1 4963929 VPOLOTIWWHCEOB-RIYZIHGNSA-N 217.228 1.638 30 40 BDEB C=CCNc1ccc([N+](=O)[O-])cc1C(=O)O 19844508 DDKSRHIAWDAVFC-UHFFFAOYSA-N 222.200 1.891 30 40 BDEB COC(=O)/C(=C\Nc1ccccc1)C(C)=O 17060624 GHJUCBFRHGDREQ-FLIBITNWSA-N 219.240 1.744 30 40 BDEB C/C(CC(C)(C)O)=N\N=C(/N)c1ccccc1 5369903 VJHDJSFFAQRMEL-XNTDXEJSSA-N 233.315 1.929 30 40 BDEB CN(/N=C/c1ccccn1)C1=NCCCCN1 1643161 WDVYWUFPPHSDHP-MHWRWJLKSA-N 231.303 1.087 30 40 BDEB CN(C)C(=O)CSCc1ccc(C#N)cc1 40460241 YSVAYVIUJUYMKV-UHFFFAOYSA-N 234.324 1.880 30 40 BDEB C=C1CC2(CCC3(CC2)OCCO3)OC1=O 1557794 XKRRYSMTISKFEJ-UHFFFAOYSA-N 224.256 1.545 30 40 BDEB Cc1cc(=O)n2c3c(cc(C#N)cc13)OC2 1583334 FGADFMQGHLCLEW-UHFFFAOYSA-N 212.208 1.532 30 40 BDEB CCOC(=O)[C@H](C#N)c1ccc(Cl)nn1 828421 GWAWAZHRUNXMLE-ZCFIWIBFSA-N 225.635 1.300 30 40 BDEB CC(=O)NCCCNCc1cccc(C#N)c1 44862754 GGVBPXUZNKKZHQ-UHFFFAOYSA-N 231.299 1.174 30 40 BDEB C=CCNCc1cnc(SCC)nc1 62717304 CYPOJXAVAYWAIA-UHFFFAOYSA-N 209.318 1.864 30 40 BDEB O=C(NO)c1cccc(Br)c1 19507908 PQVYIMXUQABVAB-UHFFFAOYSA-N 216.034 1.568 30 40 BDEB in-vitro CC[C@H](C)CS(=O)(=O)/N=C(\O)C1CC1 84721712 FWRYTYSBUKBSMO-ZETCQYMHSA-N 219.306 1.729 30 40 BDEB N#CCc1cccc(CN2CCCC2=O)c1 68592273 ZZZWCGKBIXWHNK-UHFFFAOYSA-N 214.268 1.875 30 40 BDEB C=CCCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1 85006743 WLGFLSDIZQDXAE-DTWKUNHWSA-N 211.261 1.322 30 40 BDEB CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB(CN)O[C@@H]1C2 170026543 GMWJKKPSKPSEBE-CKEKPRIKSA-N 209.098 1.213 30 40 BDEB C=CCNC(=O)c1ccc2c(c1)CCO2 45129268 MBGOLVPSPWICCE-UHFFFAOYSA-N 203.241 1.537 30 40 BDEB COC(=O)[C@H](C#N)Cc1ccc(OC)c(OC)c1 49836753 RXZCURYMDVYYJC-JTQLQIEISA-N 249.266 1.559 30 40 BDEB OCCCn1ncnc1N/N=C\c1ccccc1 227149980 ZKXBAEBRXXBMSX-ZROIWOOFSA-N 245.286 1.107 30 40 BDEB CNC(=NCc1ccnc(OC2CCC2)c1)NC 89584723 VQEJQMBDUYJJMT-UHFFFAOYSA-N 248.330 1.308 30 40 BDEB C#CC[C@@H](C)OC(=O)c1cccc(C(=O)NC)c1 96459833 BXCFOQPWFYVERP-SNVBAGLBSA-N 245.278 1.615 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C#N 95913184 QAKRZINKSNCLEV-JGVFFNPUSA-N 214.240 1.857 30 40 BDEB CNC(=NCc1ccc2c(c1)CCC2)NC 97199630 HTLNPKVACVXDDY-UHFFFAOYSA-N 217.316 1.470 30 40 BDEB CCCCNS(=O)(=O)c1ccc(C#N)cc1 7308673 BGTPDZOISVJSGO-UHFFFAOYSA-N 238.312 1.637 30 40 BDEB C#C[C@]1(O)C[C@H](c2ccccc2)N(C)C[C@@]1(C)O 1408432 CCFDMNFFOBENMZ-KFWWJZLASA-N 245.322 1.179 30 40 BDEB C#CCNC(=O)N(C[C@@H]1C[C@@H]1C)C(C)C 72302922 MZSQAQXVEACHNV-QWRGUYRKSA-N 208.305 1.696 30 40 BDEB COC(=O)c1ccc(OC[C@H]2CO2)c(OC)c1 8075016 SRRRXFGBRKQYOV-SECBINFHSA-N 238.239 1.259 30 40 BDEB CC[C@@H]1CN(C(=O)C(C)(C)C#N)C[C@@H]1N(C)C 84735515 XVEKAVUYXMUQRD-MNOVXSKESA-N 237.347 1.335 30 40 BDEB CN(/N=C/C=C/c1ccccc1)C(=N)N 408722987 KIPZDZZWCURESZ-KBEUXKDCSA-N 202.261 1.511 30 40 BDEB C[C@@H](CCOc1ccccc1)C(=O)NCC#N 73060563 JXHFPLODDYTBQK-NSHDSACASA-N 232.283 1.731 30 40 BDEB CC(C)(C)NC(=O)NCC#CCN1CCCC1 75164659 KBDCBPXSXPZXEW-UHFFFAOYSA-N 237.347 1.183 30 40 BDEB C[C@@](O)(CNC(=O)C#Cc1ccccc1)C1CC1 95406202 RYDDUNWBEBYSMC-OAHLLOKOSA-N 243.306 1.315 30 40 BDEB C[C@@H](C[S@](C)=O)N(C)c1ccc(C#N)cn1 97373105 KWQHBANSBUDQFD-XXFAHNHDSA-N 237.328 1.156 30 40 BDEB O=C1C=C2CCC[C@@H]3OC(=O)C[C@@]23CC1 17251264 SPBCLBYDKFLSBW-JQWIXIFHSA-N 206.241 1.762 30 40 BDEB N#C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 166312396 QBESZVDHHCKBAK-VIFPVBQESA-N 217.184 1.611 30 40 BDEB Cc1ccc(S(=O)(=O)OCC[C@@H]2CO2)cc1 2581378 OOCUYWYPDMKZOQ-SNVBAGLBSA-N 242.296 1.489 30 40 BDEB CC1=C[C@H](C)[C@@H](/C=N/NC(=N)N)[C@@H](C)C1 108233619 ZAIQQVUSAHLLDH-JVQRSGHZSA-N 208.309 1.694 30 40 BDEB O=C(O)CSC1=CC(=O)c2ccccc2C1=O 28464544 JSXVNSXLESSQMA-UHFFFAOYSA-N 248.259 1.767 30 40 BDEB N#C[C@@H]1CNC[C@H]1c1ccc(Br)o1 238009602 DYOLVNIOYMTSKS-RNFRBKRXSA-N 241.088 1.869 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](C#N)C(=O)C1 94967037 TZSKJTYCMOGQAE-MRVPVSSYSA-N 224.260 1.336 30 40 BDEB CCCC/N=C/c1c(CO)cnc(C)c1O 17325044 BDZDJYSJICJGJN-NTUHNPAUSA-N 222.288 1.807 30 40 BDEB C#CCNS(=O)(=O)c1cc(C)ccc1C 8225218 XLLGMINCXGRVHM-UHFFFAOYSA-N 223.297 1.215 30 40 BDEB CC1=CC(=O)/C(=C/Nc2cccc(C)n2)C(=O)O1 100856164 VYXFGPCTDHDCIE-YFHOEESVSA-N 244.250 1.716 30 40 BDEB C#CCNC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 103259069 JCDXUDAOWLXJHD-HGWMRPEMSA-N 247.338 1.457 30 40 BDEB N#Cc1cc(Cl)c(N2CCOCC2)cc1C#N 53408 VPWNQSVHOJKQAV-UHFFFAOYSA-N 247.685 1.920 30 40 BDEB COc1ccc(/C(N)=N/OC(C)C)cc1 79075735 ZOEOHFYXFWXMIS-UHFFFAOYSA-N 208.261 1.741 30 40 BDEB C[C@@H]1CCC[C@@H](C)N1C(=O)CN(C)CC#N 57925038 MPSKTYVIZAYNNO-GHMZBOCLSA-N 223.320 1.231 30 40 BDEB CCN(CC#N)Cc1nc2ccccc2c(=O)[nH]1 58264209 RUGYYDHJEOBQDO-UHFFFAOYSA-N 242.282 1.269 30 40 BDEB C[C@H](NC[C@@H]1CO1)[C@H]1COc2ccccc2O1 4024056 ASWWZSSOKRTFCQ-OPQQBVKSSA-N 235.283 1.203 30 40 BDEB biogenic C=CCOC[C@]12CCCO[C@@H]1CCNC2 306143161 XUWIOPKATHKKNQ-VXGBXAGGSA-N 211.305 1.348 30 40 BDEB COc1ccc(/C=C/C(=O)O)c(C#N)c1 39218351 YWQPOGXXWTVVQY-HWKANZROSA-N 203.197 1.665 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](OC[C@@H]2CO2)C1 95095876 WCGLOBUMPCMWAO-VHSXEESVSA-N 243.303 1.411 30 40 BDEB C#CCNC(=O)N(C[C@H]1C[C@@H]1C)C(C)C 72302920 MZSQAQXVEACHNV-WDEREUQCSA-N 208.305 1.696 30 40 BDEB CC(C)(/C=N/O)/N=[N+](\[O-])C(C)(C)/C=N/O 2294708 IUZOTYLWUPOGAH-UQJNHALASA-N 216.241 1.426 30 40 BDEB CCOC(=O)/C(Cc1ccccc1)=N/O 104374849 QGTGTZUULIEJAP-ZRDIBKRKSA-N 207.229 1.622 30 40 BDEB N#Cc1c(NCCO)nc2c(c1C#N)CCCC2 35323811 WOQVRAXUMIFUST-UHFFFAOYSA-N 242.282 1.108 30 40 BDEB N#Cc1cccc(N2CCC(=O)CC2)c1 84858479 KTFDPROGJLISAO-UHFFFAOYSA-N 200.241 1.728 30 40 BDEB CSc1nc(N)c(C#N)c(CC(C)C)n1 225893123 LRLGZEACDHZGQG-UHFFFAOYSA-N 222.317 1.851 30 40 BDEB CNC(=NCCC1Cc2ccccc2C1)NC 97229788 LKEOREJJJGSMLZ-UHFFFAOYSA-N 231.343 1.586 30 40 BDEB N#C[C@H]1CNC[C@H]1c1ccc(Br)o1 238009491 DYOLVNIOYMTSKS-NKWVEPMBSA-N 241.088 1.869 30 40 BDEB C=C(Cl)CN1CCCC[C@H]1[C@H](C)O 69738372 DHORMPRNLNSCRW-UWVGGRQHSA-N 203.713 1.974 30 40 BDEB CC(C)(C)OC(=O)N1CCNC[C@]1(C)C#N 725239029 AGUJHPCBSXOCJG-NSHDSACASA-N 225.292 1.109 30 40 BDEB CC1(C)CC(=O)C2=C(C1)OC(C)(C)[C@@H](O)[C@H]2O 2037849765 GMRKXAXIQRSDBL-QWRGUYRKSA-N 240.299 1.160 30 40 BDEB COc1ccc(/C=N/NC(N)=S)cc1Cl 979672 CUFMMLKTIXTMEU-LFYBBSHMSA-N 243.719 1.516 30 40 BDEB C=CCNC(=S)NCCCN(CC)CC 6462740 SMUSRSDHBDPLBK-UHFFFAOYSA-N 229.393 1.368 30 40 BDEB COC(=O)C(=O)[C@@H](C#N)c1ccccc1 8466709 CNYOAFQKKKAQRW-VIFPVBQESA-N 203.197 1.036 30 40 BDEB C=CCN(CC=C)C(=O)c1cnsn1 33748312 LJZAPSUMQCTYKD-UHFFFAOYSA-N 209.274 1.352 30 40 BDEB N#C[C@H]1CC(=O)N(Cc2ccccc2)C1 11893906 CDDZWHLPCYLXLK-LLVKDONJSA-N 200.241 1.559 30 40 BDEB in-vitro CCc1ccc(OCCOS(C)(=O)=O)cc1 4105568 ZIQAPOPYQLCCIC-UHFFFAOYSA-N 244.312 1.604 30 40 BDEB N#CCN1C(=O)c2cccc3cccc(c23)C1=O 5127431 ZLWKMDIHZVFYMS-UHFFFAOYSA-N 236.230 1.959 30 40 BDEB COc1ccccc1/C(O)=C/C(=O)C(=O)O 6740863 YMOBGUUTEROXGI-VURMDHGXSA-N 222.196 1.248 30 40 BDEB Cc1ccc(/C=N/n2cnnc2S)s1 8551017 NWUUSRSRQMEAFG-ONNFQVAWSA-N 224.314 1.819 30 40 BDEB CO[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1C=O 218282255 RAZFYGCFPCQZSU-ZJUUUORDSA-N 239.658 1.269 30 40 BDEB CO[C@H]1CCN(c2ncccc2C#N)C1 235001185 HXTVNCXHFMVBHK-JTQLQIEISA-N 203.245 1.178 30 40 BDEB N#Cc1ccc(N2CCCC2=O)c(C=O)c1 199770679 ZYJRSORYNKDDEE-UHFFFAOYSA-N 214.224 1.498 30 40 BDEB CC(=O)N1CCC(Oc2cccc(C#N)c2)CC1 95351009 REHSPKJCRDQLJA-UHFFFAOYSA-N 244.294 1.948 30 40 BDEB O=c1ccc2ccc(OCC[C@H]3CO3)cc2o1 90658650 AXXCQXVSDWLHQJ-NSHDSACASA-N 232.235 1.961 30 40 BDEB CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(O)C(=O)[C@H]12 253595892 KEUDCDGBJILYHA-TXFQPVFDSA-N 249.310 1.989 30 40 BDEB C=C(C)Cn1ccn(CC(C)C)c(=O)c1=O 1888834147 DRWSWGCAVIVKBY-UHFFFAOYSA-N 222.288 1.242 30 40 BDEB CC(=O)C1=C(O)/C(=C/c2ccco2)OC1=O 17105776 IWGFMYAZPOEARZ-YVMONPNESA-N 220.180 1.578 30 40 BDEB CC(=O)C(=NNc1ccccc1CO)C(C)=O 2627728 UNBDGUCLDLMJGP-UHFFFAOYSA-N 234.255 1.125 30 40 BDEB Cc1ccc(N/N=C2\N[C@@H](C)COC2=O)cc1 75529 BANWELXKDCKYLV-VIFPVBQESA-N 233.271 1.255 30 40 BDEB N#C[C@@H]1CNC(=S)N=C1c1ccccc1 6574914 VAJCRMWHRRHXQP-SECBINFHSA-N 215.281 1.504 30 40 BDEB C#CCN1CCN(CC(F)F)[C@@H](CC)C1 96487505 PMHXPNUTQFTEFY-JTQLQIEISA-N 216.275 1.281 30 40 BDEB CC1CCN(CC(=O)NC2(C#N)CCCC2)CC1 7446767 SIHPRGWPRKYJLS-UHFFFAOYSA-N 249.358 1.671 30 40 BDEB CC1=C[C@@H]2C=C[C@H]3C[C@@H](OS(C)(=O)=O)[C@H]1[C@H]23 45070789 GIANXRWUNDVYDF-HHHUOAJASA-N 240.324 1.729 30 40 BDEB C[C@@H]1CN([C@H]2CCC/C2=N/O)C[C@@H](C)O1 137451329 KOGWRFDTZPLOTK-NGYIJTTASA-N 212.293 1.478 30 40 BDEB C=CCN(C[C@H]1CCCO1)C[C@H]1CCCO1 47549845 ZNQBMHPMBIAPPG-CHWSQXEVSA-N 225.332 1.832 30 40 BDEB C=CCC[C@H](CC)NC[C@@H]1CCS(=O)(=O)C1 95419623 HWPXIUFCMROVTQ-RYUDHWBXSA-N 245.388 1.756 30 40 BDEB CCN(CC)C1=NC(=O)[C@H](C#N)C2(CCCC2)N1 14608373 IOWRGVFVANYUKN-JTQLQIEISA-N 248.330 1.267 30 40 BDEB NCCCCCNC(=O)/C(=N\O)c1ccccc1 4350250 XKDIDZIEGFKKNB-VBKFSLOCSA-N 249.314 1.110 30 40 BDEB C=CCNC(=O)c1cc(C(F)(F)F)n(C)n1 2780369 YJLVERNFGFDPIR-UHFFFAOYSA-N 233.193 1.355 30 40 BDEB C#CCNC(=O)CCc1ccc2c(c1)OCO2 21972931 FZBBBEICAPIAMW-UHFFFAOYSA-N 231.251 1.097 30 40 BDEB CC/C(C)=N/NS(=O)(=O)c1ccccc1 4907250 FROODNSRTXIWJY-PKNBQFBNSA-N 226.301 1.751 30 40 BDEB C=CCOC(=O)c1cnc2nc(C)nn2c1C 9926675 MFWDMEUUDKHSQE-UHFFFAOYSA-N 232.243 1.084 30 40 BDEB C=CC/N=C1\N=C(CC(=O)OCC)CS1 104284541 CSUANYZLGMEEHL-ZHACJKMWSA-N 226.301 1.669 30 40 BDEB CCCCOC(=O)[C@H]1C[C@H]2C[C@@H]1[C@H]1O[C@H]21 100967532 PUSQGAQLNXZHQQ-ZKKRXERASA-N 210.273 1.753 30 40 BDEB CC[C@@H](C)N/C(=N/C)NCCc1ccccn1 65502949 XBIMSKZKYRJAPR-LLVKDONJSA-N 234.347 1.588 30 40 BDEB Cc1ccc(OCCC(=O)N(C)CC#N)cc1 69775903 DUSLGALIIBQPGH-UHFFFAOYSA-N 232.283 1.746 30 40 BDEB CCn1ncc(C#CC(=O)O)c1C1CC1 72339652 IMTYQJOMPNJKMU-UHFFFAOYSA-N 204.229 1.217 30 40 BDEB CC(C)(C)n1cc(CN=c2[nH][nH]cc2C#N)cn1 330861641 VMKVMCHTJWLJJA-UHFFFAOYSA-N 244.302 1.267 30 40 BDEB C[C@H]1CCCCN1c1nccnc1C#N 54378988 FQUVALLPHDQPFO-VIFPVBQESA-N 202.261 1.727 30 40 BDEB CCOc1cccc(/C=N/n2cnnc2)c1 121625 PILUAINMDHQOMI-VGOFMYFVSA-N 216.244 1.559 30 40 BDEB CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O 4096340 KPQMCAKZRXOZLB-ZOLRFCATSA-N 224.300 1.600 30 40 BDEB biogenic,in-vitro C/C(=N\NC(=S)NN(C)C)c1ccccc1 5370512 GYYCYPAGVIOICX-FMIVXFBMSA-N 236.344 1.351 30 40 BDEB C=CCOc1ccc(CN(C)CCC(N)=O)cc1 3426609 PDTNQTCQGJCPRL-UHFFFAOYSA-N 248.326 1.559 30 40 BDEB C[C@@](O)(C#CC#C[C@@](C)(O)C1CC1)C1CC1 226795916 HOIYIRQHOGSNER-ZIAGYGMSSA-N 218.296 1.315 30 40 BDEB C=C(C)C1(CCCC)C(=O)NC(=O)NC1=O 1715211 NERXAIOLBNNJAZ-UHFFFAOYSA-N 224.260 1.105 30 40 BDEB Cc1ccc([N+](=O)[O-])cc1NC(=O)CC#N 12650246 YCBVPKFHLBOLDM-UHFFFAOYSA-N 219.200 1.755 30 40 BDEB COCCNC(=S)Nc1ccccc1C#N 3353748 HGAUTWAFAGRINZ-UHFFFAOYSA-N 235.312 1.491 30 40 BDEB Cc1cccc(/C(O)=N/[C@@H](C)C(=O)O)c1 82068154 KPDBSQWRBLPDJF-QMMMGPOBSA-N 207.229 1.773 30 40 BDEB in-vitro C[C@@H](CC#N)NC(=O)[C@H]1COc2ccccc21 70379844 XUPQWVBQCNIDGL-ONGXEEELSA-N 230.267 1.581 30 40 BDEB C[C@@H]1CC(C)(C)CC[C@@H]1NCC(=O)NCC#N 97099827 SSZSSLAZRBWZTA-MNOVXSKESA-N 237.347 1.431 30 40 BDEB C=CCOc1ccc(NS(C)(=O)=O)cc1 34626685 BMRCVKFDCBXANY-UHFFFAOYSA-N 227.285 1.623 30 40 BDEB C=CCNC(=O)CN(CC)C1CCCCC1 32819321 SHZQBXCLVTUGMM-UHFFFAOYSA-N 224.348 1.943 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1ccccc1F 226102111 KKCYARBCCTTWPY-MRVPVSSYSA-N 221.187 1.321 30 40 BDEB C#CCOC(=O)c1snnc1-c1cccnc1 223850780 XFZOKAOCBKCMRY-UHFFFAOYSA-N 245.263 1.390 30 40 BDEB C=CCn1ncc2c1C[C@H](C(=O)OC)CC2 89396651 BSEBTJFINXNXAQ-SECBINFHSA-N 220.272 1.347 30 40 BDEB C[C@@H](C(=O)NC1(C#N)CCC1)N1CCCCCC1 77983893 OPDTWGPPKBIDKH-LBPRGKRZSA-N 249.358 1.813 30 40 BDEB N#Cc1cnn(-c2ccc(F)c(F)c2)c1N 85397810 XXSHPRMFJVWQQC-UHFFFAOYSA-N 220.182 1.604 30 40 BDEB Cn1cc(CNc2cc(C#N)ccn2)cn1 44376551 IAYJGEAOUXCXCZ-UHFFFAOYSA-N 213.244 1.299 30 40 BDEB CCN(CC#N)C(=O)c1cccc([N+](=O)[O-])c1 45049392 CZPAQBUHCLTFDC-UHFFFAOYSA-N 233.227 1.580 30 40 BDEB COc1cccc([C@H]2OC(N)=C(O)C2=O)c1 103606163 CUQLTDPWNOGBHR-SNVBAGLBSA-N 221.212 1.021 30 40 BDEB OCC#Cc1cccc(Br)c1 2525608 UNSAJINGUOTTRA-UHFFFAOYSA-N 211.058 1.793 30 40 BDEB Cc1cc([N+](=O)[O-])nn1C[C@@H](C#N)CCC#N 97114100 DBKLQICTVWTHOU-SECBINFHSA-N 233.231 1.543 30 40 BDEB N#Cc1ccccc1CN1CC[C@H](O)C1 61707921 LLUGSDLAUDJJCJ-LBPRGKRZSA-N 202.257 1.125 30 40 BDEB CCn1ncc(C#N)c1Br 218306459 KGXFZJPHLWMXFT-UHFFFAOYSA-N 200.039 1.537 30 40 BDEB COCCOc1c(N)cc(C#N)n1C(C)C 225875747 NKTFAWBOQOXGOG-UHFFFAOYSA-N 223.276 1.548 30 40 BDEB CCOC(=O)c1nn(CCC#N)c(N)c1Cl 95094681 JSNJOKBODXKTKW-UHFFFAOYSA-N 242.666 1.209 30 40 BDEB CCc1ccc(C(=O)NC[C@H]2CO2)cc1 95097058 KFHBHBWBMVHYSH-NSHDSACASA-N 205.257 1.378 30 40 BDEB C[C@@H](CO[C@@H]1CCOC1)Nc1cc(C#N)ccn1 287956668 SOPFUNYDFCWETL-CMPLNLGQSA-N 247.298 1.559 30 40 BDEB CC[C@H](C#N)S(=O)(=O)Nc1ccccc1F 75147886 MGXJJXPWACILLV-MRVPVSSYSA-N 242.275 1.870 30 40 BDEB COC[C@@H](O)CNc1c(Cl)cccc1C#N 78267535 IEKLZKMYNILIMY-VIFPVBQESA-N 240.690 1.631 30 40 BDEB N#Cc1ccc(N[C@@H]2C=C[C@H](CO)C2)nc1 95963400 UJYXYSDOCPTMQQ-GXSJLCMTSA-N 215.256 1.302 30 40 BDEB O=C1Oc2ccccc2C(=O)[C@H]1[S+]1CCCC1 17139828 PMXWICUTMKWDDX-GFCCVEGCSA-N 249.311 1.569 30 40 BDEB O/N=C1\Cc2ccccc2[C@H]1N1CCOCC1 19594356 ODDCTHLCRSMSJT-MNWMYKRDSA-N 232.283 1.446 30 40 BDEB N#CCCNC(=O)CN1CCc2ccccc2C1 25047788 WGDIMWRXHVJTSV-UHFFFAOYSA-N 243.310 1.075 30 40 BDEB C/C(=N\O)[C@H](C)N(O)[C@H](C)/C(C)=N/O 102158957 OMVLXJLXWQHOPU-RFCMGNASSA-N 203.242 1.155 30 40 BDEB C=CCNS(=O)(=O)c1ccccc1F 3282834 YSKYXGWQIMWPMT-UHFFFAOYSA-N 215.249 1.290 30 40 BDEB COc1cc(C#N)ccc1OCCCC(N)=O 44920378 ZXRWSICSNXURGL-UHFFFAOYSA-N 234.255 1.211 30 40 BDEB C#Cc1cccc(NC(=O)c2cn[nH]n2)c1 48890281 ZYPAYSHFIPDFCE-UHFFFAOYSA-N 212.212 1.038 30 40 BDEB C#CCNC(=O)N[C@H]1CCC[C@H](SCC)C1 96452304 ZJOPDTHOENJLOK-QWRGUYRKSA-N 240.372 1.983 30 40 BDEB COc1ccc([C@@H](C#N)N(C)C)cc1OC 19934641 WXKMESAFVQHWPP-SNVBAGLBSA-N 220.272 1.830 30 40 BDEB CCCCN/C(N)=N/CCc1ccc(O)cc1 69741726 PGSGJZAKLWGIJY-UHFFFAOYSA-N 235.331 1.639 30 40 BDEB N#CCS(=O)(=O)c1cccnc1Cl 67340665 GHAXKTNRBJSLTE-UHFFFAOYSA-N 216.649 1.032 30 40 BDEB N#Cc1cnc(N)nc1Cc1cccc(F)c1 223699101 FBQRQKVSEBWSNO-UHFFFAOYSA-N 228.230 1.660 30 40 BDEB N#CCc1ccc(NC(=O)c2cc(N)n[nH]2)cc1 80639479 AVXZROZFVQQHFY-UHFFFAOYSA-N 241.254 1.310 30 40 BDEB N#Cc1ccc([C@H]2NC3(CCCC3)NC2=O)cc1 90567212 KGFXWXRKPBDXBX-GFCCVEGCSA-N 241.294 1.589 30 40 BDEB Fc1ccc(COC[C@H]2CO2)c(F)c1 95096154 MZNHVTRGOYTTND-VIFPVBQESA-N 200.184 1.880 30 40 BDEB C=CCNC(=O)CN[C@H](C)c1ccsc1 95991798 JGMGXVGPCPKHAZ-SECBINFHSA-N 224.329 1.701 30 40 BDEB CN1OC(=O)O[C@](C)(c2ccccc2)C1=O 1582378 XMUFEDFLSZLANQ-LLVKDONJSA-N 221.212 1.442 30 40 BDEB C=C(CC(=O)OCCC)C(=O)OCCC 1679659 DFQSWFGKYUFIFW-UHFFFAOYSA-N 214.261 1.839 30 40 BDEB COc1cc(/C=[N+](\[O-])C(C)(C)CO)ccc1O 1871509 YNXVSTQZQMXNAJ-QPEQYQDCSA-N 239.271 1.101 30 40 BDEB CSc1ccc(/C=N/N2CCN(C)CC2)cc1 3225344 ZNNPMUNFFJLNMA-SDNWHVSQSA-N 249.383 1.990 30 40 BDEB C[C@@H]1CCCC[C@@H]1OCC/N=C(\N)N(C)C 170904112 BTNKPRZCIBGUJB-MNOVXSKESA-N 227.352 1.458 30 40 BDEB O=C1C=C[C@H]2C(=O)c3ccccc3C(=O)C2=C1 100487622 GQPFPOXHEFMSRT-LLVKDONJSA-N 224.215 1.747 30 40 BDEB CC(C)(C)OC(=O)N1CCOC[C@H]1CC#N 66354422 QFHWUGFJYMIHQG-SECBINFHSA-N 226.276 1.536 30 40 BDEB N#Cc1cccc(Cn2ncc([N+](=O)[O-])c2N)c1 95983269 JZZMQEKZRDZFEK-UHFFFAOYSA-N 243.226 1.293 30 40 BDEB CC(C)(C)/N=C\c1[nH]nnc1[Si](C)(C)C 221832692 CEMDCBFMDYINBO-XFFZJAGNSA-N 224.384 1.567 30 40 BDEB C#CC[C@H](C)OC(=O)c1cccc(C(=O)NC)c1 96459829 BXCFOQPWFYVERP-JTQLQIEISA-N 245.278 1.615 30 40 BDEB Cc1ccc(N2C[C@@H](/C(N)=N/O)CC2=O)cc1 96026329 RWQXDSGSLPYQOC-VIFPVBQESA-N 233.271 1.094 30 40 BDEB CNc1nn(-c2ccccc2F)nc1C#N 256048406 STMZZQRRCVWELV-UHFFFAOYSA-N 217.207 1.320 30 40 BDEB CC(=O)n1c(N)c(C#N)c2c1COC(C)(C)C2 492421 RSAFMOBDNLRXBK-UHFFFAOYSA-N 233.271 1.453 30 40 BDEB O=C1C=C(N2CCOCC2)C(=O)c2ccccc21 96270 VEHBXPMGNIAHNU-UHFFFAOYSA-N 243.262 1.282 30 40 BDEB C=C(C)CSCCCN1C(=O)CNC1=O 78991035 JTKYQHDWRZONQV-UHFFFAOYSA-N 228.317 1.238 30 40 BDEB CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/[C@@H](C)O 4096338 KPQMCAKZRXOZLB-ZWXQHPBJSA-N 224.300 1.600 30 40 BDEB biogenic,in-vitro Cc1ccc2c(c1)c(=O)ccn2C/C(N)=N/O 78400817 WYWBRMAOFHTTJK-UHFFFAOYSA-N 231.255 1.056 30 40 BDEB CCS(=O)(=O)[C@@H]1CC[C@@](C#N)(COC)C1 217945048 RDIRPVQSIZLRTG-NXEZZACHSA-N 231.317 1.130 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1cccc(OC)c1 226102192 NOOARSCDVWIQCI-JTQLQIEISA-N 233.223 1.191 30 40 BDEB Cc1cc(/C(N)=N/O)ccc1Br 85707635 XKPOUOKZSHJZJV-UHFFFAOYSA-N 229.077 1.852 30 40 BDEB COc1nc(C)ccc1B1OC(C)(C)C(C)(C)O1 196874937 CSTSNPMFFHPFHT-UHFFFAOYSA-N 249.119 1.698 30 40 BDEB Oc1ccc(/C=N/Nc2ccccn2)c(O)c1 4737981 NBSWRIBXGWRHMO-RIYZIHGNSA-N 229.239 1.939 30 40 BDEB C#C[C@@H](C)OC(=O)c1cccc(OC)c1 32176852 LZYKATSAEGECCP-SECBINFHSA-N 204.225 1.874 30 40 BDEB CC(=O)Nc1ccc(/C=C2/C(=O)ON=C2C)cc1 5767575 PAVHPPDUDYRCRU-KPKJPENVSA-N 244.250 1.961 30 40 BDEB N/C(=N\O)c1ccccc1CN1CCCCC1 19470147 AAZWKAPUIFMKEH-UHFFFAOYSA-N 233.315 1.767 30 40 BDEB CCOc1ccc(C(=O)/C=C(\O)C(=O)O)cc1 106679695 BBAMNAUXOXXPOS-XFFZJAGNSA-N 236.223 1.795 30 40 BDEB COC(=O)/C(=C\N(C)C)C(=O)C(C)(C)C 22996560 PARIMZDSGJUVDF-FPLPWBNLSA-N 213.277 1.220 30 40 BDEB C=CC[C@H](C(=O)NC(N)=O)[C@H](C)CCC 4769124 OXTKMFYCHLXIFA-BDAKNGLRSA-N 212.293 1.810 30 40 BDEB C=CCn1nnnc1NCc1ccc(C)cc1 7601772 ZEZWATDNVSJIEY-UHFFFAOYSA-N 229.287 1.780 30 40 BDEB N#Cc1ccc(NCCc2ccc[nH]2)nc1 95985527 XIMHRJKOZJSDMN-UHFFFAOYSA-N 212.256 1.936 30 40 BDEB CCOc1c(OC)cc(C#N)cc1C(N)=O 408582394 NRGGEPNFDQXPGZ-UHFFFAOYSA-N 220.228 1.064 30 40 BDEB CN(C)C1(C#N)CCC2(CC1)OCCO2 31819591 ADDCVOVTPBVIOZ-UHFFFAOYSA-N 210.277 1.127 30 40 BDEB in-vitro Cc1ccc(OCCn2cnc(C#N)n2)cc1 44894807 AMKWEFRXGDWVSQ-UHFFFAOYSA-N 228.255 1.537 30 40 BDEB CC(C)COc1nc(N)cc(N)c1C#N 44018767 LBZOWWGXEVKLNZ-UHFFFAOYSA-N 206.249 1.152 30 40 BDEB Cc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1 224681959 APXPNTIPURIKQY-UHFFFAOYSA-N 233.120 1.998 30 40 BDEB CS(=O)(=O)C/C(=N/O)c1ccc(Cl)cc1 96524439 OYHDUXDEWCWYEY-LUAWRHEFSA-N 247.703 1.563 30 40 BDEB C#CC[C@](C)(O)c1ccc(S(C)(=O)=O)cc1 575447633 VLDFQLHGXMMULR-LBPRGKRZSA-N 238.308 1.321 30 40 BDEB C=CCN(CC=C)C(=O)Cn1ccc(C)cc1=O 71857517 LKUYAYTYULAIJW-UHFFFAOYSA-N 246.310 1.357 30 40 BDEB CC(=O)/C(=C\c1ccccc1Cl)C(N)=O 5631550 JKKNMNXSCLYGFG-RMKNXTFCSA-N 223.659 1.798 30 40 BDEB Cc1c(/C=N\Nc2ccccc2)nc(O)[nH]c1=O 17420819 JLGUCMKZHSTXEL-QPEQYQDCSA-N 244.254 1.230 30 40 BDEB C=CCSc1ncc(/C=C/C(=O)O)cn1 8730880 HABMKELCMAOAFT-ONEGZZNKSA-N 222.269 1.853 30 40 BDEB Cc1nn2c(O)cc(C(F)(F)F)nc2c1C#N 43828040 BSEBSIUNQJGBIX-UHFFFAOYSA-N 242.160 1.634 30 40 BDEB N#Cc1ccc(N2CC(Cn3ccnc3)C2)nc1 1889089328 SMQWYPVFCYVHGN-UHFFFAOYSA-N 239.282 1.286 30 40 BDEB CC(C)CCS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1C 84686947 GETJPDYKNCSKIT-DTWKUNHWSA-N 233.333 1.975 30 40 BDEB N#Cc1ccc([C@H]2N=C(O)[C@@H]3CCCCN32)o1 95403392 ONFAXJMAYQTNIJ-ONGXEEELSA-N 231.255 1.974 30 40 BDEB N#CCN1CC[C@H](CNc2ncccc2C#N)C1 65474520 HKEFGKVOSVDPBI-LLVKDONJSA-N 241.298 1.211 30 40 BDEB CCOc1ncccc1C(=O)N(C)CC#N 69416977 DHDXFYFBDGEUQR-UHFFFAOYSA-N 219.244 1.076 30 40 BDEB COC(=O)c1cc(OC)c(F)cc1C#N 71789029 BCLPGYZAAGVJHL-UHFFFAOYSA-N 209.176 1.493 30 40 BDEB C=CCNC(=O)[C@@]1(C)Oc2ccccc2NC1=O 40776064 JTGLYPYIGQBKFX-CYBMUJFWSA-N 246.266 1.078 30 40 BDEB CCNC(=NCC[C@@H]1CCO[C@H](C)C1)NCC 195559257 RYLYSWZGSQQNFK-VXGBXAGGSA-N 241.379 1.767 30 40 BDEB CC1=CCC[C@H](C)[C@H]1CN1CC(O)(CC#N)C1 191919064 CTOJNROIDREKMJ-STQMWFEESA-N 234.343 1.939 30 40 BDEB N#Cc1ccc(O)cc1I 95709553 AUUHDUIJYZLFHO-UHFFFAOYSA-N 245.019 1.868 30 40 BDEB C#CCn1cnc2cccc(F)c2c1=O 252482832 DOVHHIZYHXXABE-UHFFFAOYSA-N 202.188 1.169 30 40 BDEB CS(=O)(=O)CCSc1cccc(C#N)c1 89484332 GRYYPYRRCCXFLF-UHFFFAOYSA-N 241.337 1.695 30 40 BDEB Cn1cncc1CCNc1ccc(C#N)cn1 96011386 ZPEQZKIARDSQQI-UHFFFAOYSA-N 227.271 1.341 30 40 BDEB C[N+](C)(C)C[C@@H]1CC[C@@H](C[N+](C)(C)C)C1=NO 5808827 AEHOIKJCKHOWRI-RYUDHWBXSA-O 243.395 1.255 30 40 BDEB C=CCN1C(=O)N[C@@H](Cc2ccccc2)C1=O 5442605 LCKIVIVFZMRDSX-NSHDSACASA-N 230.267 1.336 30 40 BDEB C#CCNC(=O)c1cccc2c1O[C@@H](C)[C@H]2C 36396688 CRCGFPNWURHJKY-ZJUUUORDSA-N 229.279 1.934 30 40 BDEB C#C[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1 32178176 PLOONFHELCAORZ-MRVPVSSYSA-N 219.196 1.773 30 40 BDEB CC(=O)CC(=O)ON(C)C(=O)Cc1ccccc1 1629979 BSJUXEYFLLOZFO-UHFFFAOYSA-N 249.266 1.125 30 40 BDEB C#Cc1cccc(NC(=O)CSCC#N)c1 47904837 MKTKHHJFZOUYPX-UHFFFAOYSA-N 230.292 1.863 30 40 BDEB CCCCOC(=O)[C@@H]1C[C@@H]2C[C@@H]1[C@H]1O[C@H]21 100967524 PUSQGAQLNXZHQQ-FBDQPXRJSA-N 210.273 1.753 30 40 BDEB CC(C)NC(=O)COc1ccccc1C#N 3445213 WUKIHYJGIWUFOU-UHFFFAOYSA-N 218.256 1.462 30 40 BDEB C/C(C[C@]1(O)C(=O)Nc2ccc(C)cc21)=N\O 16348154 YIGRFWLKIFTIGS-ZBQKXELDSA-N 234.255 1.375 30 40 BDEB C=CCNC(=O)N1CCC[C@]1(C)CCCO 95942755 CMZDQNBJOOSIOR-GFCCVEGCSA-N 226.320 1.509 30 40 BDEB N#Cc1cc(Br)cn1CC(=O)O 78405568 MCTRHZKHFWXIQN-UHFFFAOYSA-N 229.033 1.207 30 40 BDEB N#Cc1ccc(Sc2ncn[nH]2)c(N)c1 35675110 NMMMVKVMTGGWKH-UHFFFAOYSA-N 217.257 1.410 30 40 BDEB C=CCOc1ccc(C(=O)N(C)C)cc1 70249885 QGJZOLZALIQEDF-UHFFFAOYSA-N 205.257 1.953 30 40 BDEB C=CCNC(=O)c1ccc(OC)c(COC)c1 224393535 BHNQWDNPYLQDLX-UHFFFAOYSA-N 235.283 1.757 30 40 BDEB C#CC[C@H](C)OC(=O)c1c(C)nn(C)c1C 83790036 SDARLRFZUZEYMD-QMMMGPOBSA-N 220.272 1.606 30 40 BDEB C[C@H]1CN(CC#N)CCN1CC(F)(F)F 89939196 DRAFAGQJFQFARO-QMMMGPOBSA-N 221.226 1.078 30 40 BDEB C=C1C(=O)O[C@H]2CC[C@H]3OC(C)(C)O[C@H]3[C@@H]12 5437127 QAOPLWOFJULFQZ-QCLAVDOMSA-N 224.256 1.398 30 40 BDEB C=CCSc1nc(O)c(CC(C)C)c(=O)[nH]1 13453773 ZOYAZMZPQKXFTM-UHFFFAOYSA-N 240.328 1.952 30 40 BDEB O=CCc1ncccc1Br 165644348 RUTCIULIKXUACR-UHFFFAOYSA-N 200.035 1.586 30 40 BDEB Cc1ccc2c(=O)c(/C=N/O)coc2c1 100143989 NRJXJSPZOKLNDD-LFYBBSHMSA-N 203.197 1.910 30 40 BDEB Cc1nnc(NC[C@@H]2CCOC2)c(C#N)c1C 42106790 DEKDERPZKHIDLW-JTQLQIEISA-N 232.287 1.414 30 40 BDEB O/N=C1/[C@@H](N2CCC(O)CC2)[C@@H]2CC[C@@H]1C2 100986940 OTIGUBJASOPQBM-OWGQLFSFSA-N 224.304 1.072 30 40 BDEB CCOC(=O)c1[nH]c(C)c(/C=N/O)c1C 100071741 NVDOQYLZBWQRSZ-VZUCSPMQSA-N 210.233 1.616 30 40 BDEB C#CCNC(=O)c1ccc(SC)cc1 13014920 HHGZOEBSPZSATM-UHFFFAOYSA-N 205.282 1.772 30 40 BDEB CCN1CCN(c2cc(C)c(C#N)cn2)CC1 72223621 IOYCJOYTWANOQG-UHFFFAOYSA-N 230.315 1.404 30 40 BDEB CCS(=O)(=O)[C@H](C=O)C1CCCC1 217735154 RLKUUWFYQSDWLA-SECBINFHSA-N 204.291 1.179 30 40 BDEB C=CCn1nnc2ccc(C(=O)OC)cc21 218255590 KSYNODKAPOJXGA-UHFFFAOYSA-N 217.228 1.404 30 40 BDEB C=C(Br)Cn1ccc(N)n1 72220974 WRQRLBVTRFOVGL-UHFFFAOYSA-N 202.055 1.374 30 40 BDEB CS(=O)(=O)c1ccc(COC[C@@H]2CO2)cc1 95096183 SUBZYJLQLXMGOL-SNVBAGLBSA-N 242.296 1.006 30 40 BDEB CCOC(=O)C[C@H]1CC2=C(CCCC2=O)O1 96526934 XDZTUGDUCDHDNF-MRVPVSSYSA-N 224.256 1.736 30 40 BDEB N#Cc1cnn(CC2CC2)c1Br 252493122 MZPQTTATAONEAN-UHFFFAOYSA-N 226.077 1.927 30 40 BDEB O=C(O)[C@H]1CCCN1/N=C/c1ccccc1 1707679 VFVVIZATTOUFPZ-VSXLWIIGSA-N 218.256 1.570 30 40 BDEB CN(C)/C=C1\C(=O)Oc2ccccc2C1=O 33318355 BYGKVGZMURGGTL-CLFYSBASSA-N 217.224 1.234 30 40 BDEB N#CCNC(=O)c1cn2cc(Cl)ccc2n1 12323975 VQGPYLUUAKPVAV-UHFFFAOYSA-N 234.646 1.241 30 40 BDEB C#CCN(CCC#N)Cc1cccc(C)n1 76121095 RFIAIPVDJFCQOU-UHFFFAOYSA-N 213.284 1.739 30 40 BDEB CC[C@H](C)CS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1C 84721716 YDPNFDRRXWZORH-XHNCKOQMSA-N 233.333 1.975 30 40 BDEB O=C1C=CC(=O)C1/N=N\c1ccccc1 104256597 GENPENPDONXCTN-SEYXRHQNSA-N 200.197 1.847 30 40 BDEB Cc1cc(C)n(-c2oc(C)nc2C#N)n1 28405927 OFRALAQIVYYPID-UHFFFAOYSA-N 202.217 1.657 30 40 BDEB N#C[C@@H](c1cccs1)N1CCNCC1 19933888 FCDRHDKGKBAGPP-VIFPVBQESA-N 207.302 1.218 30 40 BDEB C#CCN(Cc1ccccc1)C[C@H](C)O 71921808 TWOMFPSSDRDFID-LBPRGKRZSA-N 203.285 1.503 30 40 BDEB CC#CCNC(=O)N[C@@H](CO)c1ccccc1 97048333 FNLDJSWHFKJHES-LBPRGKRZSA-N 232.283 1.043 30 40 BDEB CC(C)=NNc1nn2c(C(F)F)nnc2s1 216931474 ZIFAHZVPQVFELX-UHFFFAOYSA-N 246.246 1.931 30 40 BDEB Cc1noc(CNC(=O)c2cccc(C#N)c2)n1 38680515 HBMHKKCKHLQYPU-UHFFFAOYSA-N 242.238 1.180 30 40 BDEB Cc1cccc(Cn2ncc(C#N)c2N)c1 70823745 NOACAGJXAALOCJ-UHFFFAOYSA-N 212.256 1.694 30 40 BDEB N#Cc1cncc(Br)c1C(=O)O 217582743 ZLTPRKHZFWOKOU-UHFFFAOYSA-N 227.017 1.414 30 40 BDEB C#CCNC(=O)c1cnc(-c2ccccc2)nc1 49423245 GYWKICHNJDJQTJ-UHFFFAOYSA-N 237.262 1.507 30 40 BDEB CC(C)(C)c1ncc(C#N)cc1C(=O)O 96510555 KSVNYAAKKKIJCM-UHFFFAOYSA-N 204.229 1.949 30 40 BDEB C=CCNC(=O)[C@H](C)N(C)Cc1ccc(C)o1 69517728 IJQKTJWLRYZKGX-NSHDSACASA-N 236.315 1.711 30 40 BDEB O=C(/C=C\c1ccccc1)CCN1CCOCC1 17176430 GBODZDQQWLZBRS-SREVYHEPSA-N 245.322 1.991 30 40 BDEB C=CCOC[C@@H]1CN(C(C)=O)Cc2ccnn2C1 2055713219 IENFGUKRJZFICT-GFCCVEGCSA-N 249.314 1.064 30 40 BDEB C#CCNC(=O)[C@@H]1COc2ccc(Cl)cc2C1 22762735 BRYGWRCYOZJDBF-JTQLQIEISA-N 249.697 1.641 30 40 BDEB CCc1sc(/C(O)=N/S(C)(=O)=O)cc1C 42280283 KCKMLBQUVUWJMI-UHFFFAOYSA-N 247.341 1.883 30 40 BDEB O/N=C(\c1ccco1)[C@H](O)c1ccco1 104338773 IBNMNXJQIJQANW-OYVNLZQHSA-N 207.185 1.785 30 40 BDEB O=C(Cc1ccc(Br)cc1)NO 19518155 ZAJVSALVNBYIDK-UHFFFAOYSA-N 230.061 1.497 30 40 BDEB in-vitro C[C@H](C#N)NC(=O)c1ccc(N2CCCC2)nc1 69529537 MGKIFHVIETWXLV-SNVBAGLBSA-N 244.298 1.324 30 40 BDEB C#CCCOC(=O)[C@@H](C)NC(=O)c1ccccc1 84098906 XFRWSLLXGFFYEY-LLVKDONJSA-N 245.278 1.371 30 40 BDEB CC(C)(C#N)CCCN1CCC(C(N)=O)CC1 87608425 VPTUMJNXJDTSRO-UHFFFAOYSA-N 237.347 1.514 30 40 BDEB C=CCCC[C@H](C)NC(=O)N1CC[C@@H](CO)C1 95987674 YDADLNCHEOZKLX-NWDGAFQWSA-N 240.347 1.755 30 40 BDEB CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CO1 34527646 LDZCTYGMFKYVKW-DTWKUNHWSA-N 213.277 1.785 30 40 BDEB N#C[C@H]1CN(c2ccccc2F)CC1=O 72206657 YBDQFPVAGVTPSR-QMMMGPOBSA-N 204.204 1.355 30 40 BDEB O=C(O)C(=O)/C=C(/O)c1cccc([N+](=O)[O-])c1 135665795 DBNMRWDKCSKCOM-VMPITWQZSA-N 237.167 1.147 30 40 BDEB C=C(C)CCOC(=O)c1ccc(C(N)=O)cc1 96442857 IYHPHMLZYBQDPX-UHFFFAOYSA-N 233.267 1.909 30 40 BDEB C[C@@H](CN(C)c1cccc(F)c1C#N)C(=O)O 93396139 GDSNYRRYGULDJU-QMMMGPOBSA-N 236.246 1.854 30 40 BDEB N#Cc1cc(N[C@@H]2CCC[C@H]2O)ccc1[N+](=O)[O-] 195575462 BCXNIXLGLVZKDT-ZYHUDNBSSA-N 247.254 1.792 30 40 BDEB COc1cc(/C=N/O)cc(/C=N/O)c1O 100978992 FZBDFWKLMTWREJ-ZVSIBQGLSA-N 210.189 1.017 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]2(C=O)C1 259961704 HJAHXDBCKGCCRF-SKDRFNHKSA-N 225.288 1.832 30 40 BDEB CCCn1nnnc1/N=C/c1ccncc1 6400423 SDDXSLFDYSMLTF-XYOKQWHBSA-N 216.248 1.229 30 40 BDEB CCCC[C@H](/C=N\NC(N)=S)C(=O)OCC 5568169 PURNANOGAJGIFY-HLPMDPMVSA-N 245.348 1.175 30 40 BDEB C/C(Cc1ccccc1)=N\Nc1nonc1N 5223009 QJMUWQFIIPVRPT-MDWZMJQESA-N 231.259 1.682 30 40 BDEB CC#CC#C/C(=C/C=C/C(=O)OC)SC 1567100 WADRMWXNCVHUHQ-BDFJVSTISA-N 220.293 1.989 30 40 BDEB C=CCNC(=O)NCCc1ccc(OC)cc1 32862625 CUUCTRWWPNEKQO-UHFFFAOYSA-N 234.299 1.723 30 40 BDEB COc1ncc(C2=CC(=O)CCC2)c(OC)n1 498050904 YVCNPGZBYYUGIH-UHFFFAOYSA-N 234.255 1.630 30 40 BDEB C=C1C[C@H](CCC[C@H]2CC(=C)C(=O)O2)OC1=O 1740887 LCVMTTYXOXAZFL-QWRGUYRKSA-N 236.267 1.900 30 40 BDEB CCc1ccccc1-n1ncc(C#N)c1N 32012676 WUQJYFKHODJZKB-UHFFFAOYSA-N 212.256 1.889 30 40 BDEB in-vitro C=CCn1c(N)c(C(=O)OC)sc1=S 75279 KHQWYZWSMYQTOI-UHFFFAOYSA-N 230.314 1.834 30 40 BDEB CNc1c(F)c(C#N)c(F)c(F)c1C#N 1571715 OJSNRQJWQXFBGJ-UHFFFAOYSA-N 211.146 1.889 30 40 BDEB CN(C)CCNC1=CC(=O)c2ccccc2C1=O 104181979 NRKYSKUTWDRTHI-UHFFFAOYSA-N 244.294 1.101 30 40 BDEB COC[C@](C)(C#N)NC(=O)COc1ccccc1 84640314 KJONTCSIXNQTQZ-ZDUSSCGKSA-N 248.282 1.110 30 40 BDEB Cc1n[nH]c(N/N=C/[C@H]2CC=CCC2)nc1=O 15923635 ZVMYQFHBMMKIBH-SZUMLMDFSA-N 233.275 1.227 30 40 BDEB C=CCNc1ccc(C(N)=O)cc1[N+](=O)[O-] 8147982 IRZDZQGORIDHLK-UHFFFAOYSA-N 221.216 1.292 30 40 BDEB N#Cc1cn(-c2ccccc2[N+](=O)[O-])cn1 217747033 UNILMBWEJMUZAY-UHFFFAOYSA-N 214.184 1.652 30 40 BDEB CC[C@@H](C=O)N1C(=O)c2ccccc2C1=O 75627337 RBWJZDDUYSTIQN-QMMMGPOBSA-N 217.224 1.260 30 40 BDEB N#CC1(NC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)CCOCC1 195546207 USFNJTUUSJVKBZ-TUAOUCFPSA-N 246.310 1.388 30 40 BDEB C#CCNC(=O)c1cccnc1SC 83992825 BNFNNBMLBZTVGL-UHFFFAOYSA-N 206.270 1.167 30 40 BDEB Cc1ccc(NC(=O)C[N+](C)(C)CCO)cc1 94992701 LJTWHGFICSPOKH-UHFFFAOYSA-O 237.323 1.002 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H]2O[C@@]2(C)C1 242495713 GNJVAMYHVWGBGS-KCJUWKMLSA-N 213.277 1.785 30 40 BDEB N#Cc1cccc(OCCN2CCSCC2)c1 34674344 IGBJOIZDUZNRDN-UHFFFAOYSA-N 248.351 1.986 30 40 BDEB Cc1n[nH]cc1Nc1nccc(C#N)c1[N+](=O)[O-] 95966033 HFIWIUSOUVSLMY-UHFFFAOYSA-N 244.214 1.637 30 40 BDEB O=S(=O)(/N=C1/CCCN1)c1cccs1 12409027 OGRWCXYOMXRFTE-UHFFFAOYSA-N 230.314 1.219 30 40 BDEB CN(C)/C(N)=N/[C@@H]1C[C@@H]1c1ccccc1 95948314 FJCIJBLWRJFEIN-GHMZBOCLSA-N 203.289 1.419 30 40 BDEB C=CCN1CCC(NC2CCOCC2)CC1 89893977 JPBRKNSPCDPDLL-UHFFFAOYSA-N 224.348 1.405 30 40 BDEB COC(=O)CCCN1CCCC(C)(C)[C@H]1C#N 390835618 SNMMEKXRCHMJBF-LLVKDONJSA-N 238.331 1.954 30 40 BDEB O=C(ON1C(=O)CCC1=O)c1cccc(F)c1 101356294 WMWZKPQQSXKNEW-UHFFFAOYSA-N 237.186 1.047 30 40 BDEB CCOC(=O)[C@@]1(C)O[C@@]12C[C@@H](C)N(C)C[C@@H]2C 2428609 NUSPFIPXZQKSOH-XKAARJIMSA-N 241.331 1.437 30 40 BDEB COC(=O)CSc1nc2c(cc1C#N)CCC2 4088967 HKUIJBBQSGBLQK-UHFFFAOYSA-N 248.307 1.707 30 40 BDEB N#Cc1nn(-c2ccccc2)c(=O)cc1Cl 1385292 PUGMNRLWSAYJMI-UHFFFAOYSA-N 231.642 1.758 30 40 BDEB C=C(Br)CNC(=S)NCC1CC1 57355776 DHMTVBZRMIOMIK-UHFFFAOYSA-N 249.177 1.769 30 40 BDEB N#CCCn1cnc2cc(Cl)ccc2c1=O 12870297 VVFUKKYBTDVTDH-UHFFFAOYSA-N 233.658 1.964 30 40 BDEB N/C(=N/O)c1ccc(N2CCCCC2)nc1 19479938 DUJFZVRBRGLFND-UHFFFAOYSA-N 220.276 1.166 30 40 BDEB in-vitro Cn1ccnc1[C@@](O)(CC#N)C(F)(F)F 7991076 GHIZZHAINOZJON-ZETCQYMHSA-N 219.166 1.084 30 40 BDEB in-vitro C[C@H](C#N)N1CCN(c2ccc(F)cc2)CC1 19935128 PJWDQQYXQILVIF-LLVKDONJSA-N 233.290 1.860 30 40 BDEB C#CCN(Cc1cnn(CC)c1)CC1CC1 92099195 YALLMISRTHQTEG-UHFFFAOYSA-N 217.316 1.748 30 40 BDEB C#CCN(CCCC(=O)OC)Cc1ccco1 71909498 NVEFDQRCWXJXPS-UHFFFAOYSA-N 235.283 1.668 30 40 BDEB CCCCOS(=O)(=O)c1ccccc1N 20155255 LXMGMOSAMBQPER-UHFFFAOYSA-N 229.301 1.774 30 40 BDEB O=[N+]([O-])c1ccc(N/N=C\c2cccnc2)nc1 33927872 BNMDYNAUIHWDCM-AUWJEWJLSA-N 243.226 1.831 30 40 BDEB C=CCNC(=O)CCn1ncc2ccccc21 40757843 KEUZYWKDJLUTGH-UHFFFAOYSA-N 229.283 1.729 30 40 BDEB N#CCc1ccc(N2CCNCC2)cc1 40448114 ZVJSBJRCFXQOHX-UHFFFAOYSA-N 201.273 1.162 30 40 BDEB N#Cc1cccc2c1C(=O)NC1(CCC1)N2 90567879 SMAMBBUOJYXRFU-UHFFFAOYSA-N 213.240 1.594 30 40 BDEB C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1cnn(C)c1 96055799 HOBGTZSDKOBYRW-UONOGXRCSA-N 246.358 1.255 30 40 BDEB CC(=O)N1C=C(C(=O)C(F)(F)F)CC1 256051371 IWVCRYWXPVRSAO-UHFFFAOYSA-N 207.151 1.254 30 40 BDEB CCc1cccc2c(C#N)cn(CC(N)=O)c12 479795 GWSWBQRLWRAZPA-UHFFFAOYSA-N 227.267 1.561 30 40 BDEB C#CC[C@H](OC(=O)c1n[nH]c2c1CCC2)C1CC1 79024003 BGZLAQNAOVHUHH-LBPRGKRZSA-N 244.294 1.857 30 40 BDEB CC1(C)OC[C@@H]([C@@H]2O[C@H]2[C@@H]2COC(C)(C)O2)O1 4758911 LYIKIIQSUALXIQ-XKNYDFJKSA-N 244.287 1.057 30 40 BDEB CCCCCCOCCOC[C@@H]1CO1 6203370 XVZZGAJWCIEHOF-LLVKDONJSA-N 202.294 1.999 30 40 BDEB CN(CCC(=O)O)C(=O)c1ccc(CC#N)cc1 58241311 XEEZFHNLZWFLGQ-UHFFFAOYSA-N 246.266 1.299 30 40 BDEB COc1cc(CNc2ncccc2C#N)ccn1 36393150 TVBJDSRVOHJOPM-UHFFFAOYSA-N 240.266 1.969 30 40 BDEB N#Cc1ccccc1OCC(=O)NC1CC1 3437120 MYGCSIUQAFTGQG-UHFFFAOYSA-N 216.240 1.216 30 40 BDEB C=CCNCc1cccc(OC)c1OC 3882415 KGXMPJWROJJCMW-UHFFFAOYSA-N 207.273 1.979 30 40 BDEB N#C[C@H]1C2(CCCCC2)[C@]1(C#N)C(N)=O 15081055 MYKZKVSYBJBSRG-KWQFWETISA-N 203.245 1.086 30 40 BDEB N#Cc1ccc(CN2CC(n3cccn3)C2)cc1 69598995 ARRRQUGKVDENKB-UHFFFAOYSA-N 238.294 1.812 30 40 BDEB CC(C)(C)n1nc(C2CC2)c(C#N)c1N 225835044 AABHUTZXQNJSQX-UHFFFAOYSA-N 204.277 1.969 30 40 BDEB COCCOCc1noc(C(C)(C)C#N)n1 330908272 OHPJSMPBNPWPAX-UHFFFAOYSA-N 225.248 1.034 30 40 BDEB COc1cc2c(cc1OC)CN(CCC#N)CC2 19424429 XZLIRBUUBBTGRP-UHFFFAOYSA-N 246.310 1.976 30 40 BDEB C[C@H]1[C@@H]2C[C@@H](C/C2=N/NC(N)=S)C1(C)C 5574641 FFVDDDDYYODYEL-PAYWZXMISA-N 225.361 1.878 30 40 BDEB CS(=O)(=O)O[C@H]1CCOC2(CCC2)C1 82161772 MNPRXHRNZZNZQT-QMMMGPOBSA-N 220.290 1.064 30 40 BDEB in-vitro CS/C(Nc1ccccc1)=C1/C(=O)COC1=O 100874242 JHBNRACHEKCAEY-KHPPLWFESA-N 249.291 1.799 30 40 BDEB N#CC(C#N)[C@H](O)c1c[nH]c2ccccc12 1690847 IWLHRBWNHKDGRS-LBPRGKRZSA-N 211.224 1.865 30 40 BDEB C#CC[C@@H](C)OC(=O)c1cnn(CC)c1 79052384 UKLVLUMTDUTRTG-SECBINFHSA-N 206.245 1.472 30 40 BDEB COCCN1CCN(CCCCC#N)C[C@@H]1C 69840390 MNMXGUZEJODFTB-ZDUSSCGKSA-N 239.363 1.333 30 40 BDEB CN/C(N)=N/Cc1ccc2ccccc2c1 95958201 HNRLIRFVOYLHAU-UHFFFAOYSA-N 213.284 1.874 30 40 BDEB C=CCn1ncc(C#N)c1Br 218306618 TXYYVVQVRBRYGV-UHFFFAOYSA-N 212.050 1.703 30 40 BDEB C#CCCCCNC(=O)Nc1ccnn1C 125328503 KZDOHNKKOPNURL-UHFFFAOYSA-N 220.276 1.345 30 40 BDEB CC(C)c1ccc(/C(N)=N/O)c(Cl)n1 40564741 URCXQPIMGQBIHK-UHFFFAOYSA-N 213.668 1.953 30 40 BDEB OCC/N=C/c1c(O)ccc2ccccc12 95018900 PRTPQYWIXUPHAT-NTEUORMPSA-N 215.252 1.957 30 40 BDEB CNC(=NC[C@H]1CCc2ccccc2C1)NC 252495546 OTBLWCWROLHOBT-NSHDSACASA-N 231.343 1.586 30 40 BDEB N#CC#Cc1ccc(NC(=O)CCCN)cc1 888086815 RLTVJTXRTMTNBC-UHFFFAOYSA-N 227.267 1.239 30 40 BDEB Nc1nnc(/N=C/c2ccc(F)cc2)[nH]1 311928 HNHHPOWBTURKDV-LFYBBSHMSA-N 205.196 1.277 30 40 BDEB C=CCNC(=O)Nc1c[nH]c2ccccc2c1=O 13565860 LYKKHWKAIGANAR-UHFFFAOYSA-N 243.266 1.836 30 40 BDEB C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@@H]3C[C@@H]12 5437862 GQOWVFHMXITOCQ-JEUROIALSA-N 232.279 1.885 30 40 BDEB CN1CC[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]21 1565547682 RLJQHQTWQMVESY-RYUDHWBXSA-N 247.342 1.233 30 40 BDEB CC1=NNC(=O)[C@H]1[C@@H](c1ccco1)C(C#N)C#N 100703257 OMHMIRFZCTWHGZ-GHMZBOCLSA-N 242.238 1.148 30 40 BDEB C[C@@H]1C/C(=N\N(C)C)C(C#N)(C#N)C1(C#N)C#N 4764410 ARQPVZOOZHAUMO-CHVKRKBBSA-N 240.270 1.011 30 40 BDEB C=CCNC[C@H](O)COc1ccccc1F 6361753 RTSTWNSRVLSZLM-JTQLQIEISA-N 225.263 1.341 30 40 BDEB O=S1(=O)CC[C@@H](/N=C/c2cccs2)C1 6495534 BLBFKMSHSTVGCK-VSBFRKNKSA-N 229.326 1.354 30 40 BDEB Cc1ccc(C)c(C(=O)Cn2cnc(C#N)n2)c1 12818118 STKFDROCMZHMJB-UHFFFAOYSA-N 240.266 1.650 30 40 BDEB CSc1nc(N)c(C#N)c(C)c1C#N 18286526 GGROBZRQPPXKBI-UHFFFAOYSA-N 204.258 1.437 30 40 BDEB CCC(CC)[C@H](C/N=C(/N)N(C)C)N(C)C 72272430 WRPOPOWEKOGKOT-NSHDSACASA-N 228.384 1.229 30 40 BDEB N#Cc1ccc(CN[C@@H]2CCNC2)cc1 79438678 LPBKJDJQTUYLAF-GFCCVEGCSA-N 201.273 1.010 30 40 BDEB COC(=O)[C@H]1O[C@@]1(C)c1ccccc1OC 84324072 VLYREJMJQZGCTP-PWSUYJOCSA-N 222.240 1.482 30 40 BDEB N#Cc1c(Cc2ccc(F)cc2)noc1N 96525842 BKNLEXPYNYBZLE-UHFFFAOYSA-N 217.203 1.858 30 40 BDEB C#C[C@@H](C)OC(=O)c1ccc2c(c1)OCO2 98015912 CSRJENWCTNTHCL-MRVPVSSYSA-N 218.208 1.594 30 40 BDEB CCN(CC)/C(N)=N/C[C@@H]1CCC=CO1 252503294 VASWNBDAPLOBOB-JTQLQIEISA-N 211.309 1.336 30 40 BDEB C[C@@H](CCO)NC(=O)/C=C/c1ccccc1C#N 5003976 IFACTNSJBQGOLA-MLRMMBSGSA-N 244.294 1.459 30 40 BDEB N#Cc1ccc(OC2CCNCC2)c(F)c1 51865641 NIMFRKLBAOBENN-UHFFFAOYSA-N 220.247 1.828 30 40 BDEB COc1ccnc(N(C)C[C@H](C)C#N)n1 32927057 XSFPWVOSQJMUPR-MRVPVSSYSA-N 206.249 1.081 30 40 BDEB N#Cc1nc(C(F)(F)F)n2cccnc12 1563581331 IVRINHTUARGQER-UHFFFAOYSA-N 212.134 1.620 30 40 BDEB O=[N+]([O-])c1cccc(/C=N/n2cncn2)c1 4738500 SADURGNDALSFLV-VZUCSPMQSA-N 217.188 1.069 30 40 BDEB COc1ccccc1NC(=O)/C(=N\O)C(C)=O 3317406 DYBHMKMYRGOXDC-RAXLEYEMSA-N 236.227 1.053 30 40 BDEB COc1cccc(C/N=C2\CCCN2)c1 2659490 GGFQUOSIBJNIBX-UHFFFAOYSA-N 204.273 1.977 30 40 BDEB N#Cc1ccc(C(=O)N[C@H]2CCSC2=O)cc1 4060036 WCXCDJUGMRVFTP-JTQLQIEISA-N 246.291 1.320 30 40 BDEB CN(CCC#N)C(=O)c1ccc(F)c(F)c1 19833723 KIDMAQHXBVOXCD-UHFFFAOYSA-N 224.210 1.950 30 40 BDEB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CCC#N 69366763 QGQOPXUGUQJGBN-SRVKXCTJSA-N 236.315 1.706 30 40 BDEB C#CCCCCC(=O)Nc1nc(CC)n[nH]1 97233120 ODXSANUSMRHNBO-UHFFFAOYSA-N 220.276 1.499 30 40 BDEB C#C[C@@H](C)OC(=O)c1cnn(-c2ccccc2)n1 76090878 NOUUBRBKRACOPD-SNVBAGLBSA-N 241.250 1.446 30 40 BDEB Cc1ccc2ccc(C(=O)NO)nc2c1 217599407 PTPBIHPADZHZQJ-UHFFFAOYSA-N 202.213 1.662 30 40 BDEB CN1CCC[C@H](C=O)[C@@H]1c1cccnc1 96515814 KVAYLFGLTIJXOZ-NEPJUHHUSA-N 204.273 1.663 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](C#N)C1 84238947 JVFCXPLRCMOAAG-DTWKUNHWSA-N 226.276 1.128 30 40 BDEB CC/N=C(/NCC)NCc1ccccn1 58157780 CKHJXBHRPILIQR-UHFFFAOYSA-N 206.293 1.157 30 40 BDEB Cc1ccc(S(=O)(=O)N(C)CC#N)c(F)c1 95995641 NLBZADWMIHEXJV-UHFFFAOYSA-N 242.275 1.278 30 40 BDEB CC(C)(C)OC(=O)N1CC([C@@H](F)C#N)C1 260064943 BKJVBCIHGRHYCX-QMMMGPOBSA-N 214.240 1.715 30 40 BDEB CO[C@H]1CCC(C(=O)C(F)(F)F)=CO1 4084695 MAXSNPXEYYRPOE-ZCFIWIBFSA-N 210.151 1.785 30 40 BDEB Cc1cc(C(F)(F)F)c(C#N)c(=O)n1C 1382120 CAQWBTOYCLQHRI-UHFFFAOYSA-N 216.162 1.584 30 40 BDEB c1ccc2c(c1)CC/C2=N/OC[C@H]1CO1 104273357 MPOHYJRZDMKDNL-JBEXSADBSA-N 203.241 1.752 30 40 BDEB Cc1c(CNC[C@H]2CCCO2)cc(C#N)n1C 72712859 LUWQWQLUDVZDIV-CYBMUJFWSA-N 233.315 1.474 30 40 BDEB C=CCN1CCN(Cc2ccc(C#N)cc2)CC1 45911629 SRNGGXUDWNNCKU-UHFFFAOYSA-N 241.338 1.862 30 40 BDEB C#CCNC(=O)[C@@H](C)Sc1ccc(O)cc1 38079008 ODYBCTLBFSXNCH-SECBINFHSA-N 235.308 1.622 30 40 BDEB CC(=O)/N=C1/NC(=O)/C(=C\c2cccnc2)S1 5726023 JXQKASJJQAHZMS-WEVVVXLNSA-N 247.279 1.188 30 40 BDEB C[C@@H](Nc1ccc(C#N)cn1)C(=O)NC(C)(C)C 68937877 SYHVIVQVCNJZKY-SECBINFHSA-N 246.314 1.668 30 40 BDEB C=CCN(CC=C)C(=O)c1ccnn1CC 27938779 HXRGHHBDGCCCDS-UHFFFAOYSA-N 219.288 1.717 30 40 BDEB N/C(=N/O)c1cc(F)cc(Br)c1 85633131 KMVIVXMDVCWGED-UHFFFAOYSA-N 233.040 1.683 30 40 BDEB C#CCC(C)(C)COC(=O)c1ccc(=O)n(C)c1 97376728 PLYNSICLEUUOQY-UHFFFAOYSA-N 247.294 1.592 30 40 BDEB Cc1nccn1CCCNc1ncccc1C#N 78333567 FLRHGRSIDQTGRT-UHFFFAOYSA-N 241.298 1.960 30 40 BDEB N#Cc1ccccc1CN1CCC[C@@H]1C(N)=O 20294763 YSNZQEINUOQUDU-GFCCVEGCSA-N 229.283 1.008 30 40 BDEB in-vitro Cc1ccc(S(=O)(=O)OCCN2CC2)cc1 1563652 MYWQHVHMFRBJBL-UHFFFAOYSA-N 241.312 1.016 30 40 BDEB N#C[C@@H](C(=O)O)c1ccc([N+](=O)[O-])cc1 1580197 JHRNZUKOUPPCRV-MRVPVSSYSA-N 206.157 1.287 30 40 BDEB CCc1noc(C)c1C(=O)N[C@@H](C)C#N 79297865 FEABIJIYVBRPQR-LURJTMIESA-N 207.233 1.187 30 40 BDEB C=C(C)CN1CCN(C[C@H](C)O)[C@@H](CC)C1 106908710 WABYGVUMEMDYQB-STQMWFEESA-N 226.364 1.340 30 40 BDEB N#CCn1cnc2sc3c(c2c1=O)CCC3 1966696 DVGZDYLYXWFNTE-UHFFFAOYSA-N 231.280 1.470 30 40 BDEB CC(=O)O[C@@H](C)[C@H]1C[C@H]2CN[C@H]1[C@@H](C#N)C2 104097285 NRXRCVBFZCKNDJ-CFVLRQLYSA-N 222.288 1.076 30 40 BDEB C/N=C(/NCCOc1ccccc1)NC(C)C 72283263 MXKJTZUNZNKWJA-UHFFFAOYSA-N 235.331 1.639 30 40 BDEB CCOCCOc1c(N)cc(C#N)n1CC 225876277 LJZMCMKHTJOECP-UHFFFAOYSA-N 223.276 1.377 30 40 BDEB COc1cc2ccccc2cc1C(=O)NO 226289854 STPMAJROBZLCMH-UHFFFAOYSA-N 217.224 1.967 30 40 BDEB CCOC(=O)c1ccc([N+](=O)[O-])cc1C#N 147453940 XBSCOLXCSSDXHE-UHFFFAOYSA-N 220.184 1.643 30 40 BDEB C[C@]12CN(NC=O)[C@]3(C#N)C[C@@H]1CC[C@@]23C 100175392 SIAMOYDZPWGQIM-BJDJZHNGSA-N 219.288 1.052 30 40 BDEB COc1cccc(/C=N/n2c(C)nnc2C)c1 231325 KDZWKLLOBWDRGJ-MDWZMJQESA-N 230.271 1.786 30 40 BDEB C[C@@H]1[C@H]2C[C@H](C/C2=N\NC(N)=S)C1(C)C 12418140 FFVDDDDYYODYEL-CTLMATECSA-N 225.361 1.878 30 40 BDEB C/C=C\C=C1/OC(C)=C(C(=O)OCC)C1=O 17105732 UNYZOHAVVZXXMT-PJPBHMPJSA-N 222.240 1.883 30 40 BDEB CCCCOC(=O)C#CC(=O)OCCCC 1737267 JHYLUAZDEONDSF-UHFFFAOYSA-N 226.272 1.676 30 40 BDEB C[C@@]1(C(C#N)(C#N)C(C#N)C#N)CCCC1=O 100252759 FVGOPCMLGQQXEL-LLVKDONJSA-N 226.239 1.443 30 40 BDEB C=CCN1C(=O)/C(=N\O)c2c(C)cccc21 46085147 DHMQJLQUFVHIJW-QBFSEMIESA-N 216.240 1.706 30 40 BDEB C=CCNC(=O)C(=O)Nc1ccc(F)cc1C 42646204 FRZWCBOJTKFVRO-UHFFFAOYSA-N 236.246 1.375 30 40 BDEB CCCCOc1c(N)cc(C#N)n1CCOC 225874585 PWZZDJUXPAKJNF-UHFFFAOYSA-N 237.303 1.767 30 40 BDEB CCOC(=O)C(=O)CCCCCCC#N 85650748 PZKAFLBPUXGDIP-UHFFFAOYSA-N 211.261 1.983 30 40 BDEB C/C(=N\O)c1nccc(C(F)(F)F)n1 85397217 NESJBUSITYWOQE-YIXHJXPBSA-N 205.139 1.694 30 40 BDEB CSc1nc(Cl)c(C#N)c(N)c1C#N 36719682 FHDQTRAJBQHSEU-UHFFFAOYSA-N 224.676 1.782 30 40 BDEB C#CCNC(=O)[C@H](C)Oc1cccc(C)c1F 97054522 YSIUNEUGARZFSP-JTQLQIEISA-N 235.258 1.651 30 40 BDEB C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1C[C@H](O)C(=C)[C@@H]12 5190781 XFVLNEYIZGZDHP-NDKCEZKHSA-N 246.306 1.987 30 40 BDEB COc1ccc(Cl)cc1/C=N/n1cnnc1 5720641 FTOMUYRFDFAFFE-LHHJGKSTSA-N 236.662 1.822 30 40 BDEB CC(C)(C)NC(=O)/C(=N\O)c1ccccc1 5157966 NGHHIRJISZTSEO-UVTDQMKNSA-N 220.272 1.780 30 40 BDEB CNC(=O)[C@@H](C#N)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 106867708 FLQDCYLJGYVADM-NAKRPEOUSA-N 234.299 1.268 30 40 BDEB C#CCNC(=O)N[C@@H](C)c1ccc(F)c(F)c1 26525239 SBDPNWFGEZYIGF-QMMMGPOBSA-N 238.237 1.958 30 40 BDEB COc1ccccc1/C=N/Nc1cc[nH]c(=O)n1 4995554 LQTMVJUOSHEKOH-RIYZIHGNSA-N 244.254 1.225 30 40 BDEB COC(=O)[C@@H](NCC#N)c1cc(F)ccc1F 69708275 DFJUIUJRRCCVOK-JTQLQIEISA-N 240.209 1.292 30 40 BDEB C=CCN[C@H](Cc1ccccc1)C(=O)O 38874856 HSASCPKHTQHHLP-LLVKDONJSA-N 205.257 1.458 30 40 BDEB C=CCOCC/N=C(\N)N1CCC[C@@H](C)C1 195556009 LTRWGIODBIGEBP-LLVKDONJSA-N 225.336 1.236 30 40 BDEB C#C[C@@H](C)OC(=O)c1ccc(Cl)cn1 98015906 GUFIDJLWXZIIRR-SSDOTTSWSA-N 209.632 1.914 30 40 BDEB CCOCCSc1nccnc1C#N 96436779 BEVANMPKHBQYKS-UHFFFAOYSA-N 209.274 1.477 30 40 BDEB N[C@@H]1C=CC(=O)c2nc(-c3cccs3)nn21 575602839 STIUERFTKFYCML-QMMMGPOBSA-N 232.268 1.216 30 40 BDEB O=C(O)CC/N=C1/CCc2ccccc2N1 198154 AIFXATVIFYWHBA-UHFFFAOYSA-N 218.256 1.918 30 40 BDEB NC(=S)N/N=C1\CCC[C@@H]1c1ccccn1 12524489 OBYIXFFOUJKPGI-OATQHOELSA-N 234.328 1.538 30 40 BDEB CC1CC(=O)C(=C2N[C@H]3CCCC[C@H]3N2)C(=O)C1 12673186 AGRPWCUSYRMZEE-PBINXNQUSA-N 248.326 1.270 30 40 BDEB CCOC(=O)/C(C(C)=O)=C(\C)OCC 17286410 HRRZQHSALUPAON-CMDGGOBGSA-N 200.234 1.449 30 40 BDEB CCCCCCCC[S@](=O)CCC(N)=O 100246043 SRQJRNJELZQTQM-OAHLLOKOSA-N 233.377 1.971 30 40 BDEB CN1CC[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21 1565547679 RLJQHQTWQMVESY-NWDGAFQWSA-N 247.342 1.233 30 40 BDEB O=C1CCCC2=C1[C@H]1CCC[C@](O)(C1)O2 4265236 ZPAFPTCWXXUNSP-QPUJVOFHSA-N 208.257 1.903 30 40 BDEB COc1cccc([C@H](C#N)NC(C)=O)c1 1397920 HMFPFXBFIBEKIR-NSHDSACASA-N 204.229 1.396 30 40 BDEB C=C(C)COC(=O)c1ccc(C(N)=O)cc1 11505333 MESJQLABUBTNBP-UHFFFAOYSA-N 219.240 1.518 30 40 BDEB C#CCNc1cc([N+](=O)[O-])ccc1OC 70184742 FJYKBLWHNLZKPZ-UHFFFAOYSA-N 206.201 1.649 30 40 BDEB CC[C@H](C#N)NC(=O)CSCc1ccncc1 69456342 UDEGNXMDUSOVKW-LLVKDONJSA-N 249.339 1.733 30 40 BDEB CCC[C@@H]1NC(=S)N(N)C(C)=C1C(C)=O 408732091 RVMIFKKUDZFQGK-QMMMGPOBSA-N 227.333 1.082 30 40 BDEB Cc1cc(C)n(-c2ccc(C(=O)NO)cc2)n1 217593279 KCNKAAFAEFETMX-UHFFFAOYSA-N 231.255 1.608 30 40 BDEB C=CCCC(=O)NC[C@H](O)c1cccs1 77182378 KOEWVXVKMUICAZ-VIFPVBQESA-N 225.313 1.864 30 40 BDEB C#Cc1ccc([C@H]2C[C@]2(N)C(=O)OC)cc1 242581751 OEJHOECLGURUEW-DGCLKSJQSA-N 215.252 1.026 30 40 BDEB CC(Cl)(Cl)C(=O)N(CCC#N)CCC#N 3194137 BQGDPEANOQQADP-UHFFFAOYSA-N 248.113 1.836 30 40 BDEB CSc1ccc(OC[C@H]2O[C@H]2O)cc1 1624625 UYBBRHDKOYCCIJ-NXEZZACHSA-N 212.270 1.505 30 40 BDEB CC(=O)C(=Cc1ccc(C(=O)O)cc1)C(C)=O 4085135 XWPCVQXBBFGWQE-UHFFFAOYSA-N 232.235 1.946 30 40 BDEB COCCNc1nc(Cl)c(C#N)s1 4107467 VSQTWYPEJDDFDW-UHFFFAOYSA-N 217.681 1.726 30 40 BDEB O=C1C[C@@H](c2ccccc2)CC(=N\O)/C1=N/O 6344657 UFWIQFLJKIESDI-UXDVRRQESA-N 232.239 1.794 30 40 BDEB C/N=C(/N[C@H]1C[C@@H]1C)N(C)CCOCC1CC1 95975805 BDHJJMWVWTXONV-JQWIXIFHSA-N 239.363 1.329 30 40 BDEB Cc1ccc(S(=O)(=O)C[C@H]2CO2)cc1 34246677 MGIOQFMNHZDMOD-SECBINFHSA-N 212.270 1.168 30 40 BDEB CN(C)[C@@H](C#N)C(=O)c1ccc(Cl)cc1 31670233 VUHFBNFIKJJYKD-JTQLQIEISA-N 222.675 1.976 30 40 BDEB C#Cc1cccc(NC(=O)Cn2cc(C)cn2)c1 48641784 XVXQZFDZKJIBHT-UHFFFAOYSA-N 239.278 1.812 30 40 BDEB CCn1c(C#N)cc(N)c1N1CCCCC1 225865033 NHTRGETZPPLSTP-UHFFFAOYSA-N 218.304 1.952 30 40 BDEB COc1ccc2[nH]c(=O)ccc2c1C#N 85399956 KPNBQBBQEBLWAO-UHFFFAOYSA-N 200.197 1.408 30 40 BDEB C=CCN1CCc2ncnc(N(C)C)c2C1 97202626 MBTHKSPYMHAYDZ-UHFFFAOYSA-N 218.304 1.087 30 40 BDEB N#Cc1ccccc1SCCOCCO 96436665 KVONETUDBDBCMO-UHFFFAOYSA-N 223.297 1.659 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@]2(C=O)C[C@H]2C1 260008611 KGJHQMJLVNVIHF-CABZTGNLSA-N 225.288 1.832 30 40 BDEB C[C@H](NC(=O)c1ccc(C#N)cc1)[C@@H]1CCCO1 27914882 OQDKEZDHWOYJCH-GWCFXTLKSA-N 244.294 1.856 30 40 BDEB N#C[C@@H](C(=O)NC1CCCC1)C(=O)C1CCCC1 48554959 JMLYFAGQUYFPAT-GFCCVEGCSA-N 248.326 1.944 30 40 BDEB CC(=N/OCCC#N)/C(C)=N\OCCC#N 17173898 HWWVGMNLTBQKKF-FOIMCPNXSA-N 222.248 1.599 30 40 BDEB C[C@@H](CC#N)NC(=O)c1cccnc1Cl 50392109 OBJUHFKERKFATL-ZETCQYMHSA-N 223.663 1.767 30 40 BDEB C#CCNC(=O)CN1CCC[C@@H]1c1ccsc1 36397116 BLRPUGUDOHGOQG-GFCCVEGCSA-N 248.351 1.634 30 40 BDEB CCCCCCCC1C(=O)NC(=O)NC1=O 1598237 KBFOQFLBOGLELW-UHFFFAOYSA-N 226.276 1.329 30 40 BDEB N#Cc1cccc(C(=O)NCc2ccon2)c1 78985922 RZBZZWMJAWCEAC-UHFFFAOYSA-N 227.223 1.476 30 40 BDEB CCOC(=O)[C@@]1(C#N)C(C#N)(C#N)[C@]1(C)CC 1638541 UBGDWKOORIQFIS-CMPLNLGQSA-N 231.255 1.523 30 40 BDEB COc1cc(C#N)ncc1Br 79006857 XOWUMORSLMSOMG-UHFFFAOYSA-N 213.034 1.724 30 40 BDEB in-vitro C[C@H]1CN([C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)C[C@H](C)O1 104861606 LBUFKKCLEPGQPI-SIXKUNPBSA-N 238.331 1.724 30 40 BDEB CCN(CC)/C(N)=N/CCc1ccccn1 104153108 LJIORXREPVFSKP-UHFFFAOYSA-N 220.320 1.281 30 40 BDEB CN1CCN(/C=C/C(=O)c2ccccc2)CC1 24716719 TWASTAPFCBOUHF-BQYQJAHWSA-N 230.311 1.630 30 40 BDEB N#Cc1c(F)cccc1N1CC(n2cccn2)C1 69489468 NTIFKHQJJZWWIN-UHFFFAOYSA-N 242.257 1.955 30 40 BDEB CCn1c(C#N)cc(N)c1O[C@@H](C)COC 225876822 JMEXZKCYBCKDMU-QMMMGPOBSA-N 223.276 1.376 30 40 BDEB COc1ccc(COC[C@H]2CO2)c(F)c1 95096196 FLIZTDAJVVVBSA-JTQLQIEISA-N 212.220 1.750 30 40 BDEB Cc1cc(N2CCC(=O)CC2)c(C#N)c(C)n1 95967044 UOYSBBSUSOAXGU-UHFFFAOYSA-N 229.283 1.739 30 40 BDEB CC#CCNc1cc(C(N)=O)c(F)cc1F 95988303 VQCSAIONMUDIKN-UHFFFAOYSA-N 224.210 1.499 30 40 BDEB Cc1c(/C=N/O)c(=O)n(-c2ccccc2)n1C 125909 USGRDSGMDRNIRM-MDWZMJQESA-N 231.255 1.293 30 40 BDEB CC/C(=N\N(C)C)C(=O)OC(C)(C)C 16942608 BRWIGGJHYMGEFO-DHZHZOJOSA-N 200.282 1.656 30 40 BDEB COC(=O)C(=O)/C=C(\O)c1ccc(C)o1 103861636 ZNJCECMDORHZKY-ALCCZGGFSA-N 210.185 1.229 30 40 BDEB C=CCNC(=O)CSc1ccccn1 32910052 WILWLQAIFIJGDS-UHFFFAOYSA-N 208.286 1.476 30 40 BDEB CO/C(O)=N/C1=Nc2ccccc2[C@H](C)N1 6920577 BBORPHZODPGGAL-ZETCQYMHSA-N 219.244 1.899 30 40 BDEB N#Cc1cccc(CN[C@H]2CCCC[C@H]2O)c1 37749347 YRJMKLQUOYALNS-UONOGXRCSA-N 230.311 1.951 30 40 BDEB CC/C(N)=N/OCC(=O)Nc1ccc(CC)cc1 44979171 QSPNAPSRCWQMJX-UHFFFAOYSA-N 249.314 1.886 30 40 BDEB CN(C)/C(N)=N/[C@H]1C[C@@H]1c1ccccc1 95948315 FJCIJBLWRJFEIN-MNOVXSKESA-N 203.289 1.419 30 40 BDEB COc1ccc(-n2cnc(C#N)c2)c(OC)c1 217747541 IBTAIFYKXUEVKE-UHFFFAOYSA-N 229.239 1.761 30 40 BDEB C=CCOC(=O)N1CCC(CNC)CC1 71624315 BGUIUWPKCZAMNB-UHFFFAOYSA-N 212.293 1.240 30 40 BDEB C=C[C@@H](C)NC(=O)N1CCC[C@@H](OC)C1 94039824 MYLMKSCVCKKFPB-NXEZZACHSA-N 212.293 1.381 30 40 BDEB CCCc1cc(O)n2ncc(C#N)c2n1 17058363 VNFUXZITYMTPDU-UHFFFAOYSA-N 202.217 1.259 30 40 BDEB N#C[C@@H]1C(=O)NC(=O)CC12CCCCC2 5413378 JUSPBXZYLXJDRU-MRVPVSSYSA-N 206.245 1.123 30 40 BDEB CCc1ccc(/C(C)=N/NC(N)=S)cc1 6371692 HXMZCORQSLXYAF-MDWZMJQESA-N 221.329 1.806 30 40 BDEB CCNC(=NC[C@H](C)c1nccs1)NCC 225580286 ASBNACMGYFNYFO-VIFPVBQESA-N 240.376 1.822 30 40 BDEB CC#CC(=O)Nc1ccc(CC(=O)OC)cc1 618256500 SOPSAMYZRFBSHB-UHFFFAOYSA-N 231.251 1.364 30 40 BDEB COc1ccc([C@@H]2CC(=O)C=C(N)C2)cc1OC 22127132 BKDIQRJGHFJKRG-JTQLQIEISA-N 247.294 1.993 30 40 BDEB CCCCCCCCC1C(=O)NC(=O)NC1=O 1598239 GLNANLFCPOATHP-UHFFFAOYSA-N 240.303 1.719 30 40 BDEB O=C(C(=O)C(F)(F)C(F)(F)F)C(F)(F)F 2530888 DUBQXOQHBGMTRB-UHFFFAOYSA-N 244.037 1.885 30 40 BDEB CC(=O)N1CCN(c2ccc(C#N)cc2F)CC1 4217909 BRVBDVOTMCVCCE-UHFFFAOYSA-N 247.273 1.366 30 40 BDEB C=CCNC(=O)[C@H](C)Nc1ccc(F)cc1 20312853 IQCQHIFWXRMDHC-VIFPVBQESA-N 222.263 1.928 30 40 BDEB COc1ccccc1/N=N/[C@@H](C#N)C(N)=O 104337405 XUXLOCMVAROUNN-XTOMJFGFSA-N 218.216 1.156 30 40 BDEB CC(C)[C@H](C#N)NC(=O)c1ccccc1 57491132 BCPSDCCYHIOIDU-NSHDSACASA-N 202.257 1.965 30 40 BDEB in-vitro CO[C@@H](C)C(=O)N[C@H](C#N)C1CCCCC1 96451386 FFVLQKHESHZDBR-GXSJLCMTSA-N 224.304 1.610 30 40 BDEB C=CC/N=C(/NCCOC)NCCC(C)C 69514470 XLZLBMVXZWSOHS-UHFFFAOYSA-N 227.352 1.400 30 40 BDEB CCNC/C(O)=N/c1nnc(-c2ccccc2)o1 25435799 UAYRFJVFUHINHU-UHFFFAOYSA-N 246.270 1.934 30 40 BDEB CCS(=O)(=O)[C@H]1C[C@H](C)[C@@](C#N)(COC)C1 110770789 NVUTWDVUSHYDFB-DCAQKATOSA-N 245.344 1.376 30 40 BDEB CC1=C[C@H]2C=C[C@@H]3C[C@@H](OS(C)(=O)=O)[C@H]1[C@H]23 45070796 GIANXRWUNDVYDF-PZWNZHSQSA-N 240.324 1.729 30 40 BDEB Cc1cncc(C(=O)N2CC[C@H]3O[C@H]3C2)c1 252479470 BFYJVTDYYKIOTE-MNOVXSKESA-N 218.256 1.003 30 40 BDEB C=CCN1[C@@H]2CCCC[C@@H]2OC[C@@]1(C#N)CO 1772820923 WWRNRXYOPCEPFW-FRRDWIJNSA-N 236.315 1.070 30 40 BDEB Oc1ccc(/C=N/NC2=NCCS2)cc1 27299580 RGAMGRBCGHDABP-KPKJPENVSA-N 221.285 1.419 30 40 BDEB CC(C)(C=O)N1C(=O)c2ccccc2C1=O 11974851 ZBVRCGDUMGTSMC-UHFFFAOYSA-N 217.224 1.260 30 40 BDEB in-vitro C=C(C)CN(C)CC1CCN(C[C@H](C)O)CC1 69658981 CGGFKBLPGZGGAD-ZDUSSCGKSA-N 240.391 1.587 30 40 BDEB CCCc1nnnn1CCCC(C)(C)C#N 84759095 WXTRARGIGXKRGF-UHFFFAOYSA-N 221.308 1.956 30 40 BDEB C=CCOC(=O)c1nn(-c2ccccc2)nc1C 73633972 OQHNXNZNXJLDIS-UHFFFAOYSA-N 243.266 1.919 30 40 BDEB O=C(NO)[C@@H]1CCc2cc(F)ccc2O1 217595333 URDLLGFXIIMFSE-VIFPVBQESA-N 211.192 1.025 30 40 BDEB CC/N=C(\NCC)NCc1csc(C)n1 58157791 SLLZDXFHNAGWGX-UHFFFAOYSA-N 226.349 1.527 30 40 BDEB CN(C)C(=NC[C@H]1CCC(C)(C)O1)N(C)C 186887745 JNTYNNBMBFDSTH-SNVBAGLBSA-N 227.352 1.423 30 40 BDEB COc1cnc(C#N)c(Br)c1 98179687 GPBTUSDUDZPOSH-UHFFFAOYSA-N 213.034 1.724 30 40 BDEB in-vitro CCCNC(=O)c1ccc(/C=N/O)nc1 2396379 VCEABCURSPOLKI-NTUHNPAUSA-N 207.233 1.030 30 40 BDEB CC1(C)OB(c2cc(C3CC3)n[nH]2)OC1(C)C 206063896 PVHQQQLKKQTUQS-UHFFFAOYSA-N 234.108 1.586 30 40 BDEB C=CCNC(=O)c1ccnc(N(C)C)c1 40088581 XUICUWCKCKZSQB-UHFFFAOYSA-N 205.261 1.063 30 40 BDEB O=C1C=C(c2ccccc2)C(=O)C=C1O 104106811 HWETVAMORRXQRB-UHFFFAOYSA-N 200.193 1.664 30 40 BDEB C=CCNC(=O)c1cc(Br)c[nH]1 25706323 KMUZTGRHAQVKFS-UHFFFAOYSA-N 229.077 1.693 30 40 BDEB N#Cc1ccccc1OCC(=O)NC1CCCC1 3416285 XWDPIENXAPTPJS-UHFFFAOYSA-N 244.294 1.996 30 40 BDEB N#Cc1ccc(-c2ccc(C(N)=O)o2)cc1 35837405 KYHCDVGWOLGVNU-UHFFFAOYSA-N 212.208 1.917 30 40 BDEB N#Cc1cc(F)c(OC2COC2)c(F)c1 71791965 JROZANPRCQIGQP-UHFFFAOYSA-N 211.167 1.614 30 40 BDEB O/N=C/c1ccccc1-c1nn2cnnc2s1 41127179 DWNIQCNJVBJXEK-LFYBBSHMSA-N 245.267 1.661 30 40 BDEB COC(=O)[C@H]1O[C@@]1(C)c1ccc(F)c(F)c1 84324142 YBQPGIINHVKEHK-KOLCDFICSA-N 228.194 1.752 30 40 BDEB N#Cc1ccccc1[C@H]1NC2(CCC2)NC1=O 90568102 ZSUXXSXUSAHYAS-LLVKDONJSA-N 227.267 1.199 30 40 BDEB CCS(=O)(=O)C/C(=N/O)C(C)(C)C 96524468 FAIVOKMQHXYUFA-CLFYSBASSA-N 207.295 1.297 30 40 BDEB N#CCCn1nc(-c2ccc(F)cc2)oc1=O 9154923 ICQHUKYVIMIDBJ-UHFFFAOYSA-N 233.202 1.556 30 40 BDEB CCOc1ccccc1/C=N/n1cnnc1 229034 DEUZMPBTXVDQHS-VGOFMYFVSA-N 216.244 1.559 30 40 BDEB C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5731983 ONBOQRNOMHHDFB-MBXJOHMKSA-N 224.176 1.921 30 40 BDEB N#Cc1cccc(C(=O)NCC(F)(F)F)c1 3456337 LIRXQALHBUUJOA-UHFFFAOYSA-N 228.173 1.850 30 40 BDEB CC[C@@H]1CN(C(=O)C(C)(C)C#N)C[C@H]1N(C)C 84735517 XVEKAVUYXMUQRD-GHMZBOCLSA-N 237.347 1.335 30 40 BDEB C/N=C(/N)NCc1cccc(Br)c1 52020354 MQZZYUFBKUIPDM-UHFFFAOYSA-N 242.120 1.483 30 40 BDEB CCCCCCCN1C[C@H](O)C[C@H]1C(=O)OC 102736510 YKBNAOAOCKHNKJ-NEPJUHHUSA-N 243.347 1.565 30 40 BDEB Cc1oc(-c2ccccc2)nc1C/C(N)=N/O 22141034 DIUGVOAWWOFWRM-UHFFFAOYSA-N 231.255 1.939 30 40 BDEB C#CCOCOCC#CCN1CCCCC1 3161028 AHFQYGXRWRMMCM-UHFFFAOYSA-N 221.300 1.100 30 40 BDEB COc1ccc(OC[C@H]2CO[S@](=O)O2)cc1 4954164 CTNDPNLUGHKGMO-MGPLVRAMSA-N 244.268 1.068 30 40 BDEB OCCN/N=C/c1ccc(Br)cc1 3258115 UVRBTMVCOKUBCU-KPKJPENVSA-N 243.104 1.365 30 40 BDEB COc1ccc(N2C[C@@H](C#N)CC2=O)cc1OC 11894365 LCOLTIVCVOXJCC-SECBINFHSA-N 246.266 1.580 30 40 BDEB in-vitro C[C@@H](CC#N)N(C)C(=O)[C@@H]1Cc2ccccc2O1 63094015 WQRALSHOOCPJBN-GWCFXTLKSA-N 244.294 1.751 30 40 BDEB C=C(Cl)CSc1nc(N)cc(=O)[nH]1 9364224 ORNMLUKRAAPAJU-UHFFFAOYSA-N 217.681 1.197 30 40 BDEB Oc1cccc(/C=N/Nc2ccccn2)c1O 6623608 IBKKKDZJTJRIAT-RIYZIHGNSA-N 229.239 1.939 30 40 BDEB C/N=C(\NC)NCc1ccc(COC(C)C)cc1 69418661 ZBAYAJVABATYIC-UHFFFAOYSA-N 249.358 1.906 30 40 BDEB Cc1cc(=O)nc(N/N=C/c2ccco2)[nH]1 8742073 YZMFOBBCRBZZMU-IZZDOVSWSA-N 218.216 1.117 30 40 BDEB CCN1CCN(c2cc(C)c(/C=N/O)cn2)CC1 72223618 RFZFSLUFCUGBSS-XNTDXEJSSA-N 248.330 1.340 30 40 BDEB CCn1cc(C#CC(=O)O)c(C2CC2)n1 72339650 ILAHQFMHCMXWNV-UHFFFAOYSA-N 204.229 1.217 30 40 BDEB COC(=O)[C@H]1O[C@]1(C)c1ccccc1OC 84324073 VLYREJMJQZGCTP-ZYHUDNBSSA-N 222.240 1.482 30 40 BDEB COc1ccc(COC[C@@H]2CO2)c(OC)c1 95096145 XTOBTPRTIPQCSE-LLVKDONJSA-N 224.256 1.619 30 40 BDEB CC(C)(C)OC(=O)NCCCOC(=O)CC#N 238142705 XZLRJCSXDLXBSC-UHFFFAOYSA-N 242.275 1.358 30 40 BDEB c1ccc(CN2CC[C@H](OC[C@@H]3CO3)C2)cc1 95095887 SYSOBSUBLWSICT-UONOGXRCSA-N 233.311 1.676 30 40 BDEB O=C(O)CO/N=C/c1cccc(Cl)c1 70184761 VSRHSZMTXQOKJP-VZUCSPMQSA-N 213.620 1.775 30 40 BDEB C=CCNS(=O)(=O)c1ccc(F)cc1C 70249971 QLMJIMJZUOMWNI-UHFFFAOYSA-N 229.276 1.598 30 40 BDEB COc1ccc(/C=N\N=C2/NC(=O)CS2)cc1 5124238 LGXGXEHDETVKLB-SDQBBNPISA-N 249.295 1.248 30 40 BDEB N#Cc1cnc2ncnn2c1-c1cccs1 5897020 MFRBUXBWXLNBGO-UHFFFAOYSA-N 227.252 1.724 30 40 BDEB Cn1ccnc1Sc1ncccc1C#N 19846569 LXYQZOLPCRPQQO-UHFFFAOYSA-N 216.269 1.838 30 40 BDEB COc1ccc(-c2ccc(=O)n(CC#N)n2)cc1 5388950 FIEFTACWUVAGFM-UHFFFAOYSA-N 241.250 1.442 30 40 BDEB Cc1ccc(C)n1/N=C1/NC(=O)CS1 12341766 ONGLXXXTXLBVQX-UHFFFAOYSA-N 209.274 1.087 30 40 BDEB N#Cc1cccnc1N1CCn2ccnc2C1 97201509 SBSVELHHDRSTJA-UHFFFAOYSA-N 225.255 1.170 30 40 BDEB C#CCN(C)[C@H](CCO)c1ccccc1 78947767 ZVOWMMAMMGTCPW-CYBMUJFWSA-N 203.285 1.675 30 40 BDEB C#CCOc1ccc(N2CCNCC2)cc1 35650821 XDJOTJOPNDPCTB-UHFFFAOYSA-N 216.284 1.108 30 40 BDEB CCc1nc(C#N)c(N2C[C@H](C)O[C@H](C)C2)o1 27061417 XHFZTMYUIRGEMW-DTORHVGOSA-N 235.287 1.722 30 40 BDEB CC[C@@H]1CCCCN1CC(=O)NCCC#N 58368199 GWOLBJMACWDUAP-LLVKDONJSA-N 223.320 1.281 30 40 BDEB CN(CCC#N)C(=O)[C@H]1CCCC[C@H]1C(=O)O 5573622 SJCDYUQSVWIFTQ-VHSXEESVSA-N 238.287 1.249 30 40 BDEB C=C(C)Cn1nnc(-c2ccc(C(N)=O)cc2)n1 7875622 GGJKDWAPDBORDE-UHFFFAOYSA-N 243.270 1.015 30 40 BDEB C=CCN1CCC[C@@H](Cn2cncn2)C1 69663277 AFPGUSRUCSGPHX-LLVKDONJSA-N 206.293 1.176 30 40 BDEB F[C@@H](C(F)(F)F)C(F)(F)COC[C@@H]1CO1 38171684 OHNPHEFKAOEHSF-RFZPGFLSSA-N 238.127 1.938 30 40 BDEB CCOc1cccc([C@H]2CNC[C@@H]2C#N)c1 409422673 JJBVKTIHCIBIBX-WCQYABFASA-N 216.284 1.912 30 40 BDEB Cc1ccc(/C=N\Nc2nnc(C)n2N)cc1 33395680 HBYGYPXSEQWOQQ-QPEQYQDCSA-N 230.275 1.055 30 40 BDEB CC1=NOC(=O)/C1=C\c1ccccc1OCC#N 96193631 RBDAJASOQBHNAW-FLIBITNWSA-N 242.234 1.905 30 40 BDEB N#CCCN1CCC(OC[C@@H]2CCCO2)CC1 83412321 LKMYSTFFRPCULK-ZDUSSCGKSA-N 238.331 1.560 30 40 BDEB C/C(=N/OC[C@@H](O)CNC(C)(C)C)C1CC1 5179116 IYQDIWRBEQWANY-HOXUKUGESA-N 228.336 1.538 30 40 BDEB CC(=N\OCCC#N)/C(C)=N/OCCC#N 5757958 HWWVGMNLTBQKKF-UTLPMFLDSA-N 222.248 1.599 30 40 BDEB C=CCNC(=O)/C=C/c1ccccc1C#N 14185556 LHQSDXDOMJPLSH-BQYQJAHWSA-N 212.252 1.874 30 40 BDEB CC1(C)Cc2ccccc2C2=C/C(=N/N)C(=O)N21 100837778 ZCXHYRJAOHFHSX-WJDWOHSUSA-N 241.294 1.519 30 40 BDEB CC[C@@H](C)NC(=O)c1ccc(C#N)c(C)n1 32815578 ZHRHANQEXRPVGF-MRVPVSSYSA-N 217.272 1.790 30 40 BDEB COC(=O)[C@H]1O[C@@H]1c1ccc(OC)c(OC)c1 1699622 TVJWKSMUDASVSJ-MNOVXSKESA-N 238.239 1.317 30 40 BDEB CCOC(=O)[C@@H](C#N)[C@H](C#N)c1ccccc1 1652295 AJIQVNWYQUEXKT-NEPJUHHUSA-N 228.251 1.997 30 40 BDEB N#CCC(=O)Nc1cc([N+](=O)[O-])ccc1F 35679057 CSOCNZJGIHLWEJ-UHFFFAOYSA-N 223.163 1.586 30 40 BDEB C=CCNC(=O)CN1CCCC[C@@H]1CC 57828684 PPWJXKZPIRTJGT-NSHDSACASA-N 210.321 1.553 30 40 BDEB N/C(Cc1nc(-c2ccccc2O)cs1)=N\O 84847085 MDUMEENFNABVNI-UHFFFAOYSA-N 249.295 1.805 30 40 BDEB Cc1nc(OCC(=O)O)c(C#N)c2c1CCCC2 13690440 YNRIFTQGCJWDFB-UHFFFAOYSA-N 246.266 1.604 30 40 BDEB C=C(C)CN(CC)CC(=O)NCc1ccccn1 95396827 XFFBTCVCOPCVKE-UHFFFAOYSA-N 247.342 1.596 30 40 BDEB CCN/C(=N/C)NC[C@H]1COc2ccccc2O1 73714539 LPLUNUQRUVEOGS-JTQLQIEISA-N 249.314 1.011 30 40 BDEB N#Cc1c(F)cccc1N1CC(n2ccnn2)C1 95999405 QILFTHFIPPPFTD-UHFFFAOYSA-N 243.245 1.350 30 40 BDEB C#CCOc1cc(C(=O)O)n(-c2ccccc2)n1 218292553 RPUNEEJQKOJXPY-UHFFFAOYSA-N 242.234 1.583 30 40 BDEB CC(=O)[C@H](C#N)c1ccc2c(c1)OCO2 36931381 PZRYREKIARPSKJ-VIFPVBQESA-N 203.197 1.611 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1ccccc1F 226102105 KKCYARBCCTTWPY-QMMMGPOBSA-N 221.187 1.321 30 40 BDEB CN(C)C=Nc1cccc2nsnc12 252636299 XGSDDADAQMHBAA-UHFFFAOYSA-N 206.274 1.913 30 40 BDEB N#CCN(CCN1CCCCC1)C1CC1 77173589 VAMZYAFAOSQAHM-UHFFFAOYSA-N 207.321 1.460 30 40 BDEB Cc1ccc(/C=N/NC(N)=S)cc1[N+](=O)[O-] 361398 QCACUGTVGXGRTI-VZUCSPMQSA-N 238.272 1.070 30 40 BDEB CCOc1ccc(S(=O)(=O)CC#N)cc1 5592223 CKTYEGUWRZSVEN-UHFFFAOYSA-N 225.269 1.383 30 40 BDEB N#Cc1ccc(Cn2cncn2)c(F)c1 19426355 IWTQLSOPBOQQGY-UHFFFAOYSA-N 202.192 1.337 30 40 BDEB in-vitro COC(=O)c1cc(OC)c(C#N)cc1[N+](=O)[O-] 575393839 WZUNWURYCRLESS-UHFFFAOYSA-N 236.183 1.262 30 40 BDEB CCOC(=O)c1nnsc1NN=C(C)C 1416941 QXGYMHPGHZGOCR-UHFFFAOYSA-N 228.277 1.523 30 40 BDEB C=CCN(CC=C)C(=O)CCN1C[C@@H]1C 1575697 QOTLQJBLWKARAW-ZSOXZCCMSA-N 208.305 1.281 30 40 BDEB C[C@H]1CN(C)[C@@H](C)c2cc(/C=N/CCO)[nH]c21 3160337 VANJHXWVRNXXCT-CZYGQQSCSA-N 235.331 1.536 30 40 BDEB CCN(CC(N)=O)[C@@H](C)c1ccc(C#N)cc1 42741489 RVQAHOJCURBUMA-JTQLQIEISA-N 231.299 1.426 30 40 BDEB COS(=O)(=O)c1ccc(SC)cc1 107643524 JZHMIWCRMWWCIV-UHFFFAOYSA-N 218.299 1.744 30 40 BDEB N#CCNC(=O)C1(c2ccc(F)cc2)CCC1 58309557 RFMAZQQLKGJNAU-UHFFFAOYSA-N 232.258 1.887 30 40 BDEB COc1ccc2[nH]c(=O)c(C#N)cc2c1 11956379 YGUXGTBWQYMRDL-UHFFFAOYSA-N 200.197 1.408 30 40 BDEB in-vitro CC(=O)N1CCc2ccccc2[C@@H]1C#N 4178753 WIFZRHAHUBRQRM-LBPRGKRZSA-N 200.241 1.656 30 40 BDEB N#Cc1ccccc1Cn1cnc([N+](=O)[O-])n1 5946012 DRIHMBKJYLZEOJ-UHFFFAOYSA-N 229.199 1.106 30 40 BDEB N#CCSc1nnnn1C1CCCC1 19847648 USCXUJUVKMUWKX-UHFFFAOYSA-N 209.278 1.404 30 40 BDEB N#Cc1nc(Br)ccc1F 88190170 QEDRILCEVHHUKB-UHFFFAOYSA-N 200.998 1.855 30 40 BDEB in-vitro C=CCn1ncc2c1C[C@@H](C(=O)OC)CC2 89396655 BSEBTJFINXNXAQ-VIFPVBQESA-N 220.272 1.347 30 40 BDEB CN(C)COC(=S)SCCC#N 31614391 OCOAUZYOOMITKC-UHFFFAOYSA-N 204.320 1.454 30 40 BDEB C#Cc1cccc(NS(=O)(=O)C2CC2)c1 70938365 IIKODMHRWSCLKO-UHFFFAOYSA-N 221.281 1.572 30 40 BDEB Nc1nonc1/N=C/c1cc([N+](=O)[O-])ccc1O 38163556 IWIXERFIRRZJOZ-NYYWCZLTSA-N 249.186 1.016 30 40 BDEB CCOC(=O)[C@@H](C=O)Cc1ccccc1 73739661 QHBTZSFSMHRNCB-LLVKDONJSA-N 206.241 1.607 30 40 BDEB CCCN1C(=O)/C(=N\O)c2cc([N+](=O)[O-])ccc21 46084742 RNGAHTSKYKTRON-BENRWUELSA-N 249.226 1.530 30 40 BDEB C#CCOc1ccc(F)cc1NC(C)=O 89962796 XKALZDWMZJVFLN-UHFFFAOYSA-N 207.204 1.796 30 40 BDEB CCNC(=NC[C@@H]1CCO[C@@H](C)C1)NCC 195548588 FHWVQLNKCVEXKU-WDEREUQCSA-N 227.352 1.377 30 40 BDEB CNC(=S)N/N=C(\C)c1ccccc1OC 6078027 FHXWGZKWPJAKIL-MDWZMJQESA-N 237.328 1.513 30 40 BDEB CC1=C(O)C(=O)c2cc3c(cc2C1=O)OCO3 104240388 TXFVMCSGOCDSOX-UHFFFAOYSA-N 232.191 1.626 30 40 BDEB COCC(=O)N(C)Cc1ccc(C#N)cc1 45250424 OIEYKNALPCPOGW-UHFFFAOYSA-N 218.256 1.163 30 40 BDEB CCOCCCNC(=O)c1cccc(C#N)c1 19483700 UUQCFRRALZXNSS-UHFFFAOYSA-N 232.283 1.715 30 40 BDEB Cn1ccnc1CSc1cc(C#N)ccn1 64653443 GBPKYVVHWHMBKX-UHFFFAOYSA-N 230.296 1.979 30 40 BDEB CCCNC(=N)Nc1ccc([N+](=O)[O-])cc1C#N 408712687 IEUOBTNTASUEGJ-UHFFFAOYSA-N 247.258 1.813 30 40 BDEB c1ccc(CN2CC[C@@H]([C@@H]3CO3)C2)cc1 217533604 IUMMLOACSOTXSI-OLZOCXBDSA-N 203.285 1.907 30 40 BDEB C=CCNc1nc(C)nc2c(C)nn(C)c12 32650574 LTPJNEFCBSZLNA-UHFFFAOYSA-N 217.276 1.578 30 40 BDEB COc1ccccc1COc1noc(N)c1C#N 225849963 OCQVEFQBHFAVDM-UHFFFAOYSA-N 245.238 1.716 30 40 BDEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1NC[C@H]1CCCO1 257345358 SWFAXNZONMKAJP-OSFCLWFGSA-N 224.304 1.384 30 40 BDEB C=CCOC(=O)c1ccccc1C(=O)O 36420680 UIYHUUARNKRKGV-UHFFFAOYSA-N 206.197 1.728 30 40 BDEB in-vitro CC/N=C(/N)N[C@H]1CC[C@@H](SC)C1 72791094 SSKAJTSKEVHBGZ-JGVFFNPUSA-N 201.339 1.195 30 40 BDEB N#Cc1cccnc1NCCCC(=O)NC1CC1 79926536 ZSSUZFOKHGQJBX-UHFFFAOYSA-N 244.298 1.424 30 40 BDEB COc1ccc2[nH]cc(C#N)c(=O)c2c1 16941254 OTDUOKQHVNMOLT-UHFFFAOYSA-N 200.197 1.408 30 40 BDEB N#C[C@H](c1ccccc1)[C@@H]1CCS(=O)(=O)C1 1717513 TUALSPUGHQLLAD-VXGBXAGGSA-N 235.308 1.728 30 40 BDEB CC[N+](CC)(CC)CC(=O)NCc1ccco1 1737771 VSBRGHNESYSJJU-UHFFFAOYSA-O 239.339 1.772 30 40 BDEB COC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1C(C)C 3881401 HSQPQEKBIHGLEZ-WDEREUQCSA-N 210.273 1.967 30 40 BDEB CCCC1(CCC)NC(=O)N(CCC#N)C1=O 24091399 OHGCKLWVWBNBLC-UHFFFAOYSA-N 237.303 1.791 30 40 BDEB C=C(C)CN(CC)C(=O)C1=NN(C)C(=O)CC1 55206878 HDSNHOSPNMNGDX-UHFFFAOYSA-N 237.303 1.019 30 40 BDEB N#C[C@H]1C[C@H]2C(=O)C=C[C@H]1N2Cc1ccccc1 103195602 GAVDNAIQJKWSSI-MCIONIFRSA-N 238.290 1.908 30 40 BDEB COc1cc([N+](=O)[O-])cc(/C=N/O)c1O 2529994 GAPAKDLVAHSEQY-RUDMXATFSA-N 212.161 1.117 30 40 BDEB COc1ccccc1Cn1cnc(C#N)n1 14143673 GGFCFRWQAOSQON-UHFFFAOYSA-N 214.228 1.207 30 40 BDEB Cn1cnc([N+](=O)[O-])c1Oc1ccc(C#N)cc1 6650478 GKEMCTHJGRJNHV-UHFFFAOYSA-N 244.210 1.992 30 40 BDEB CN(CC#N)C(=O)C1=Cc2ccccc2OC1 69438786 IOHDBIXOBLESGA-UHFFFAOYSA-N 228.251 1.444 30 40 BDEB C[C@H](OC[C@@H]1CO1)[C@@H]1COc2ccccc2O1 22113828 JZEPVDSEIKKIGE-CWSCBRNRSA-N 236.267 1.630 30 40 BDEB C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C=O 34310007 KDDCJBFJUBOMOR-IUCAKERBSA-N 243.303 1.946 30 40 BDEB Cc1nc(N2CCOCC2)ccc1C#N 72221158 MFFJPOKXPCPGPU-UHFFFAOYSA-N 203.245 1.098 30 40 BDEB CC(/C=C/c1ccc(O)cc1)=N\NC(N)=S 16941259 FMOKQBJAGJDUOW-KFKHOQBUSA-N 235.312 1.615 30 40 BDEB CC(=O)C1=CN(C)c2ccccc2[S@]1=O 5486869 DJZLTEWZKAOFNE-HNNXBMFYSA-N 221.281 1.674 30 40 BDEB N#Cc1cccc(Cn2ccccc2=O)c1 19509006 ADTFNZKIEHMPOZ-UHFFFAOYSA-N 210.236 1.768 30 40 BDEB CCOc1ccccc1Cn1cnc(C#N)n1 24766196 DBBOXTNWFNOBRV-UHFFFAOYSA-N 228.255 1.597 30 40 BDEB C=CCNC(=O)COc1ccc(C(C)=O)cc1 4176621 WKOPDBVYXFLZJM-UHFFFAOYSA-N 233.267 1.570 30 40 BDEB COCC(=O)OCc1cn2ccccc2c1C#N 60477784 QYVKFGWSLWRVIZ-UHFFFAOYSA-N 244.250 1.501 30 40 BDEB C=CCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 6613954 ODFWGMQSPAEDMM-SNVBAGLBSA-N 236.315 1.080 30 40 BDEB Cn1cc(C(=O)/C=C/c2ccnn2C)cn1 6925529 RMZQJUWJXBOEFH-ONEGZZNKSA-N 216.244 1.050 30 40 BDEB C[C@@H](CC#N)N1CCC(Cn2ccnn2)CC1 96483871 CZRZYLZSMHTKGP-NSHDSACASA-N 233.319 1.292 30 40 BDEB COC(=O)c1ccc(/C=C/C(=O)OCC#N)cc1 7780006 HPGODQFWNBFEPQ-QPJJXVBHSA-N 245.234 1.553 30 40 BDEB C[C@H](CNc1ccc(C#N)nc1)Cn1cccn1 91453022 QRRPTQZECTWEOL-LLVKDONJSA-N 241.298 1.898 30 40 BDEB Cc1cnn(C2CN(CCCC#N)C2)c1 69571695 GTBSKILQHAWIQB-UHFFFAOYSA-N 204.277 1.352 30 40 BDEB C=C(C)CN1CCN(CCOCC)[C@@H](C)C1 69706652 QTNLHYZHNUOLEC-ZDUSSCGKSA-N 226.364 1.605 30 40 BDEB COc1ccc(C[C@](C)(N)C#N)cc1OC 22001951 GEFHJACVQBNFFP-LBPRGKRZSA-N 220.272 1.487 30 40 BDEB in-vitro CN1CCC(N(C)c2ccc(C#N)c(N)c2)CC1 94590117 WWKRZXQARJBZRO-UHFFFAOYSA-N 244.342 1.671 30 40 BDEB Cn1ccnc1C(=O)[C@H](C#N)c1ccccn1 95430209 NZZJCEWMRVRDKZ-SECBINFHSA-N 226.239 1.305 30 40 BDEB N#Cc1c[nH]c(C(=O)NC[C@@H]2CCCS2)c1 89762067 LSYUDCQZZYSSOR-VIFPVBQESA-N 235.312 1.512 30 40 BDEB N#CC1CCN(C(=O)NC2CCCC2)CC1 35973263 SQGHFUGUYNCQCA-UHFFFAOYSA-N 221.304 1.874 30 40 BDEB C=CCNC(=O)[C@H](C)Oc1cccc(N)c1 38055322 ZFTJQGMMQOLNJE-VIFPVBQESA-N 220.272 1.338 30 40 BDEB Cc1ccc(C)c(C(=O)ON2C(=O)CCC2=O)c1 217888182 LBLLMUPOMXTWCX-UHFFFAOYSA-N 247.250 1.524 30 40 BDEB COc1ccc(C/C(N)=N/O)cc1Cl 225009647 ZEBCGHWSTPWQNM-UHFFFAOYSA-N 214.652 1.638 30 40 BDEB CCS(=O)(=O)[C@]1(C#N)C[C@H](COC)C[C@H]1C 242687773 UVEYMALRMPYQBB-MXWKQRLJSA-N 245.344 1.376 30 40 BDEB CCCc1noc(CN(CC#N)C2CC2)n1 65539240 YSXMRZSOSCUAHP-UHFFFAOYSA-N 220.276 1.510 30 40 BDEB CSc1nc(Cl)c2c(C#N)n[nH]c2n1 238387716 KMSODWALTQLQCB-UHFFFAOYSA-N 225.664 1.600 30 40 BDEB O=C1Nc2cc(Cl)ccc2C[C@@H]1[N+](=O)[O-] 3931994 JXGOSNKBNBJAGV-QMMMGPOBSA-N 226.619 1.480 30 40 BDEB in-vivo C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1CC1 8622856 AIRDILMLGBQPGE-WCFLWFBJSA-N 234.343 1.409 30 40 BDEB biogenic,in-vitro N#CCN(C(=O)c1ccc(F)cc1)C1CC1 57498990 YPZCDHONDPYVBQ-UHFFFAOYSA-N 218.231 1.954 30 40 BDEB CC1CCC(NS(=O)(=O)CC#N)CC1 44509550 LKNNREVEGBAMHU-UHFFFAOYSA-N 216.306 1.008 30 40 BDEB C#C[C@@](O)(c1ccccc1)c1nccn1C 67319218 XEAPETKWQUXTCN-CYBMUJFWSA-N 212.252 1.289 30 40 BDEB C=CCN(CC(=O)O)Cc1nc(C)c(C)s1 87393300 ZPNSJBIXTFJSEE-UHFFFAOYSA-N 240.328 1.833 30 40 BDEB CCN(C[C@H](C)C#N)C(=O)c1ccc(C)[nH]c1=O 75122875 UYBZTYCLMNCUKH-SECBINFHSA-N 247.298 1.305 30 40 BDEB N#Cc1cccc(-c2csc(=O)[nH]2)c1 69637443 AMMVGGNALZCLBC-UHFFFAOYSA-N 202.238 1.975 30 40 BDEB N#C[C@@H](C(N)=S)C(=S)Nc1ccccc1 36636013 RVHXJYLHLJFPET-QMMMGPOBSA-N 235.337 1.852 30 40 BDEB C=CCn1cc([C@@H](O)C2(CN)CCC2)cn1 85396015 GJVVEZHECBYFKW-LLVKDONJSA-N 221.304 1.232 30 40 BDEB C=CC[C@H](C)[C@H](C)N1C[C@H](O)C[C@H]1C(=O)OC 97084380 OYUOCBIJPCJSRR-YFKTTZPYSA-N 241.331 1.195 30 40 BDEB CO[C@H](O)C(F)(F)C(F)(F)C(F)(F)F 91251949 CXOBIGBNBLZQJA-REOHCLBHSA-N 230.079 1.784 30 40 BDEB Cn1cc(C#N)cc1C(=O)NCC(=O)C(C)(C)C 96485766 AFOMFLOUIRWEDL-UHFFFAOYSA-N 247.298 1.242 30 40 BDEB C=C1CC(=O)N(c2cc(OC)ccc2OC)C1=O 575422420 JXWPEECSFADRAX-UHFFFAOYSA-N 247.250 1.523 30 40 BDEB CC(C)CNC(=O)c1cccc(C#N)c1 12921745 XIIXHZODUBRWIB-UHFFFAOYSA-N 202.257 1.944 30 40 BDEB CC(C)C(=O)/N=C1\SCCN1C(=O)C(C)C 16972696 OCSWXZFBHINXEB-QXMHVHEDSA-N 242.344 1.756 30 40 BDEB C#CCNC(=O)c1ccc(Cl)cc1O 19836524 VEWVTOYMGXMORK-UHFFFAOYSA-N 209.632 1.409 30 40 BDEB Cc1ccc(N/N=C(\C#N)C(N)=S)cc1 100011732 RPVOSBBQXAMJEF-NTEUORMPSA-N 218.285 1.573 30 40 BDEB C#CCNC(=O)CN1CCC[C@@H]2CCCC[C@@H]21 40466238 BSQWOAIKHSTTBD-STQMWFEESA-N 234.343 1.390 30 40 BDEB C#CCCN1CCN(C(=O)C2[C@@H]3CCC[C@@H]23)CC1 102341129 UHRQCQCYMXKZGT-CHWSQXEVSA-N 246.354 1.200 30 40 BDEB CS(=O)(=O)Nc1ccc(C#N)c(Cl)c1 30308 SFGGYLRBEPTSDS-UHFFFAOYSA-N 230.676 1.583 30 40 BDEB CCOC(=O)c1c(N)c(C#N)n2c1CCCC2 12410668 ZWJIJIDZWJKUNE-UHFFFAOYSA-N 233.271 1.455 30 40 BDEB Nc1cc[n+](CC(=O)Nc2ccccc2)cc1 4129526 SPUXGGFZWQIQDR-UHFFFAOYSA-O 228.275 1.195 30 40 BDEB CCOC(=O)c1cc(C)c(C#N)c(O)n1 16923389 SRAULGKDQYDQCY-UHFFFAOYSA-N 206.201 1.144 30 40 BDEB N#CCCCCN1CC[C@@](O)(C(F)(F)F)C1 97227398 ZGGIMMGYMFKJIZ-VIFPVBQESA-N 236.237 1.679 30 40 BDEB CCn1cc(Br)c(CC#N)n1 72209650 CMVCTKIRFCKVSQ-UHFFFAOYSA-N 214.066 1.732 30 40 BDEB CC(C)NC(=S)N/N=C1/C[C@H]2CC=C[C@@H]12 36239736 BMVHKVHNVGCXRH-CVFBAYSTSA-N 223.345 1.811 30 40 BDEB C[C@H](N)C(=O)N(Cc1cccc(C#N)c1)C1CC1 79420968 SBWVUFJOHUTHAZ-JTQLQIEISA-N 243.310 1.396 30 40 BDEB N#CC1(C#N)[C@H]2C=CC3C=C[C@H](C32)C1(C#N)C#N 44082690 OANBGSAFEXMSSS-WSVSKBAQSA-N 232.246 1.672 30 40 BDEB N#Cc1c(-c2cccc(F)c2)noc1N 83984938 FQJPZJKOQUBYOB-UHFFFAOYSA-N 203.176 1.935 30 40 BDEB C[C@H]1C[C@H](CC/N=C(\N)N(C)C)CCO1 195559398 RCZJQITUFPLRSK-VHSXEESVSA-N 213.325 1.068 30 40 BDEB CC1CCN(c2c(N)cc(C#N)n2C)CC1 225866393 DHVHYFBIUKDGCI-UHFFFAOYSA-N 218.304 1.715 30 40 BDEB N#Cc1c(OCc2ccccc2)noc1N 225849677 LOLOXPSOASLLKM-UHFFFAOYSA-N 215.212 1.707 30 40 BDEB O=C(NC[C@H]1CO1)c1cc(F)ccc1F 95097018 XDWSCEAKYDGJAW-ZETCQYMHSA-N 213.183 1.093 30 40 BDEB CN1CC[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1 96184219 SRMUXSFASIGTPI-LSDHHAIUSA-N 241.338 1.837 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H](C=O)C(F)(F)C1 616568833 FJXMHXINNWXBFP-ZETCQYMHSA-N 235.230 1.688 30 40 BDEB COc1ccc(NC(=O)/C(=N/O)C(C)=O)cc1 16957382 VUICOSUQFXRPIF-JLHYYAGUSA-N 236.227 1.053 30 40 BDEB CC(=O)N1CCC(Nc2ccc(C#N)cn2)CC1 36390873 RNMFRXMYVZSGES-UHFFFAOYSA-N 244.298 1.376 30 40 BDEB N/N=C1\c2cc(N)ccc2-c2c(N)cccc21 104102112 ZPOIFFPDCKXMPW-LGMDPLHJSA-N 224.267 1.543 30 40 BDEB N#Cc1cccc(C2(O)CCNCC2)c1 59792177 OIPNXZNDZJXPNF-UHFFFAOYSA-N 202.257 1.129 30 40 BDEB CCc1ccccc1OCC(=O)OC[C@H]1CO1 3444854 AAIFLAQXSUTJIA-LLVKDONJSA-N 236.267 1.570 30 40 BDEB CCN(CCC#N)C(=O)CC1(O)CCCC1 95431898 BIROSAWXUNSUCI-UHFFFAOYSA-N 224.304 1.444 30 40 BDEB C=C1C(C)(C)[C@]2(C(=O)O)CC[C@@]1(C(N)=O)C2 26441733 UEWSBSSBTWURBG-VXGBXAGGSA-N 223.272 1.309 30 40 BDEB COC(=O)Cn1cc(Br)cc1C#N 78405574 VFFWMKLUPOTLSO-UHFFFAOYSA-N 243.060 1.295 30 40 BDEB C=C(C)[C@H]1CC(=O)[C@]2(C)CC(=O)O[C@@H]2C1 79042006 KFMSBMVUUNODFZ-XRNSZHNASA-N 208.257 1.863 30 40 BDEB C=CCCC(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@H]2C)C1 96432022 LCUCDWCQRLCHQX-GMTAPVOTSA-N 236.315 1.078 30 40 BDEB N#CCN1CC[C@@H](CNc2ccccn2)C1 97200603 FFCMVNGUPGMTMN-NSHDSACASA-N 216.288 1.339 30 40 BDEB COc1cc2c(cc1OC)[C@H](C#N)NCC2 24863788 YJVTUVHYYYXVDA-JTQLQIEISA-N 218.256 1.414 30 40 BDEB O=[N+]([O-])c1cccc(C=Nn2cnnc2)c1 13154274 FAUGLCGCOYUPKR-UHFFFAOYSA-N 217.188 1.069 30 40 BDEB C=C1N(CC(N)=O)c2ccccc2C1(C)C 5482366 LNDOFFQTYOPALC-UHFFFAOYSA-N 216.284 1.783 30 40 BDEB O=C(/C=C\c1ccco1)CCN1CCOCC1 16892476 BTERMAXWAWDWAN-ARJAWSKDSA-N 235.283 1.584 30 40 BDEB N#Cc1ccc(N(C[C@@H]2CCOC2)C2CC2)nc1 167548917 TWHPZGBVSDSRSR-LBPRGKRZSA-N 243.310 1.959 30 40 BDEB CC(C)(C)OC(=O)NCCC[C@@H]1CO1 39091336 WAUPLTBYJNZQJL-MRVPVSSYSA-N 201.266 1.690 30 40 BDEB C=C(C)Cn1nc2c(cc1=O)CCCC2 585385075 NCFWAIRSZHJFLG-UHFFFAOYSA-N 204.273 1.698 30 40 BDEB CNc1nc(C)c(C(=O)OC)cc1C#N 12372375 ADZVBTZTDNAGGF-UHFFFAOYSA-N 205.217 1.090 30 40 BDEB N#Cc1cccc(CN2CCCC[C@H]2CO)c1 42222057 ZDVBADHMALWSGN-AWEZNQCLSA-N 230.311 1.905 30 40 BDEB Cc1c(CN[C@H](C)[C@H]2CCCO2)cc(C#N)n1C 78912201 AXKURZMFAQQWGB-QMTHXVAHSA-N 247.342 1.862 30 40 BDEB N#CC[C@@H](O)COc1ccc(Cl)cc1 4343582 LCRZUPUZVGGZJD-SECBINFHSA-N 211.648 1.993 30 40 BDEB C=CCOC(=O)C[C@@H](C)NC(=O)C1CCCC1 66150789 VGFCDOQOKHHUNW-SNVBAGLBSA-N 239.315 1.801 30 40 BDEB Cc1nccc(N2CCN(CCCC#N)CC2)n1 97135271 NCOXPNDPJAHFRT-UHFFFAOYSA-N 245.330 1.211 30 40 BDEB COc1cc(/C=C/C(=O)CC(C)=O)ccc1O 34581303 SQDOMQCCCHMXBP-HWKANZROSA-N 234.251 1.962 30 40 BDEB in-vitro COC(=O)/C(=N\Nc1ccc(C)cc1)C(C)=O 34515205 FFPPLBDZOKCBDO-KAMYIIQDSA-N 234.255 1.525 30 40 BDEB Cc1ccc([C@@H]2[C@H](C=O)[C@@H]2S(C)(=O)=O)cc1 218547210 ITKJPFLNWMFZBT-TUAOUCFPSA-N 238.308 1.321 30 40 BDEB Cc1cc(N2CCOCC2=O)ccc1C#N 228949389 AXGFIFPRVBVLDB-UHFFFAOYSA-N 216.240 1.230 30 40 BDEB C=C(Cl)CN1CCO[C@@H](CC(=O)OC)C1 83884685 HRBGGNJKNAAIDG-VIFPVBQESA-N 233.695 1.003 30 40 BDEB COc1ccc(/N=C2\C=CC(=O)O2)cc1 100405372 FSLOMWIJWIXRQY-ZRDIBKRKSA-N 203.197 1.838 30 40 BDEB C=CCOc1cc(C)nc2cc(C)nn12 585655201 WRZNRBRZCSZZGR-UHFFFAOYSA-N 203.245 1.911 30 40 BDEB CN(C)c1ccc(/C=N/c2nonc2N)cc1 3110094 XMTUGIDCRPHFPR-NTUHNPAUSA-N 231.259 1.468 30 40 BDEB ON=C1CCN(Cc2ccccn2)CC1 19488292 XSIFRPDSQIHBRW-UHFFFAOYSA-N 205.261 1.508 30 40 BDEB in-vitro N#Cc1ccccc1NC(=O)C1=COCCO1 4275431 RBZDIUTVISULTA-UHFFFAOYSA-N 230.223 1.385 30 40 BDEB CCNC(=O)CN(C)Cc1cc(C#N)ccc1F 30972221 GANJEDFBEKSMMX-UHFFFAOYSA-N 249.289 1.265 30 40 BDEB C#CCNC(=O)NCc1ccc(Cl)cc1 32862390 PKESIJNUJMMUJS-UHFFFAOYSA-N 222.675 1.772 30 40 BDEB C=CCNC(=O)N[C@H]1CCC[C@@]1(C)CO 78932942 FAIBMGOFGUSHFK-ONGXEEELSA-N 212.293 1.023 30 40 BDEB N#Cc1ccc2c(c1Cl)CCNCC2 1491496 NTEHDSZFCGIGOK-UHFFFAOYSA-N 206.676 1.900 30 40 BDEB C=CCN1C(=O)[C@@H]([C@H](C)CC)NC1=S 2127082 CSEJZCOHPYDFLM-HTQZYQBOSA-N 212.318 1.304 30 40 BDEB CC1(C)[C@@H]2C(=O)N(C[C@@H]3CO3)C(=O)[C@@]3(C)CC[C@@]213 101654443 OSHDZHWWMWQUSS-HZZFPTLFSA-N 249.310 1.197 30 40 BDEB COc1nc(N(C)C)nc(Cl)c1/C=N/O 100374143 IYVGCUYZNGBFCG-ONNFQVAWSA-N 230.655 1.013 30 40 BDEB CCN1CCN(c2oc(C3CC3)nc2C#N)CC1 29229050 VBHBJIBDURXJRY-UHFFFAOYSA-N 246.314 1.566 30 40 BDEB CC[C@@](C#N)(NC(C)=O)c1ccccc1 3641796 XXJOYBGWMQMEQQ-LBPRGKRZSA-N 202.257 1.952 30 40 BDEB CC(C)(O)C#C[C@@](C)(O)c1ccncc1 5243873 NZXUXBCGFPPEMJ-GFCCVEGCSA-N 205.257 1.063 30 40 BDEB COC(=O)C[C@@H](NC(=O)CC#N)c1ccccc1 83374939 WTHKYJNQIARZOH-LLVKDONJSA-N 246.266 1.321 30 40 BDEB O=C1C=C(O)[C@@H](C(=O)O)[C@H](c2ccccc2)C1 4812279 XYNPWEXGEXTCLB-JQWIXIFHSA-N 232.235 1.886 30 40 BDEB O=C(O)[C@H]1C/C(=N\O)c2cc(F)ccc2O1 217604346 JPPKQZNVCIOJQR-SZJBZFAYSA-N 225.175 1.240 30 40 BDEB N#Cc1cc(N)ccc1Sc1ncn[nH]1 41021668 UAFHDWSPLXRVPD-UHFFFAOYSA-N 217.257 1.410 30 40 BDEB Cc1ccc(Br)cc1/C(N)=N/O 83256591 GCYOLTOADFJGCL-UHFFFAOYSA-N 229.077 1.852 30 40 BDEB CCCOS(=O)(=O)c1cccc(N)c1 20155334 AXIAFERLCUDAHN-UHFFFAOYSA-N 215.274 1.384 30 40 BDEB CC(C)(C)OC(=O)N1CCOC[C@H](C=O)C1 91691940 URPNDUJBEFQVLM-VIFPVBQESA-N 229.276 1.069 30 40 BDEB CC1(C)C=C([C@@H](C#N)C(=O)O)CC(C)(C)N1 72434051 NDQXANDJTKESOQ-SECBINFHSA-N 222.288 1.688 30 40 BDEB COc1ccc(F)cc1C#CC[C@@H](C)O 95633674 SSZZBXGGRCVNDE-SECBINFHSA-N 208.232 1.957 30 40 BDEB CC/N=C(\NCC)NC[C@@H]1CCCS1 97227581 SYEYYSBHGQMMGD-VIFPVBQESA-N 215.366 1.457 30 40 BDEB CCCNC1=CC(=O)c2ccccc2C1=O 5501831 MKSULDSEQKGEEL-UHFFFAOYSA-N 215.252 1.949 30 40 BDEB C/C=C\C=N/Nc1ccc([N+](=O)[O-])cn1 17302220 DISZNMXDCFJPQT-VBMJPKKGSA-N 206.205 1.964 30 40 BDEB C#CCOC[C@H]1CO[C@@H](c2ccccc2)O1 2144174 YHOZGENVBRZLQX-QWHCGFSZSA-N 218.252 1.750 30 40 BDEB Cc1ccc(NC(=O)C/C(N)=N/O)cc1 3886458 UFIVRVJPTARXGK-UHFFFAOYSA-N 207.233 1.070 30 40 BDEB in-vitro CN(CCC#N)CC(=O)NCCc1ccccc1 35525048 UPEOKBRJIOYKGR-UHFFFAOYSA-N 245.326 1.191 30 40 BDEB CC1(C)CC(=O)C2=C(C1)OC(C)(C)[C@@H](O)[C@@H]2O 2037849764 GMRKXAXIQRSDBL-MNOVXSKESA-N 240.299 1.160 30 40 BDEB COC1=CC(=O)[C@@H]2CC=CC[C@]2(C)C1=O 1561824 FLVFMJBTFNVFHK-UFBFGSQYSA-N 206.241 1.641 30 40 BDEB Cc1cccc[n+]1CC(=O)C[n+]1ccccc1C 1577752 PHOSWWGJPFCBGL-UHFFFAOYSA-N 242.322 1.148 30 40 BDEB C[C@H]1C=C[C@H](C2OCCO2)[C@H]2C(=O)C=CC(=O)[C@H]12 4769539 BWTNFOZRZJTJKI-VDUILEQBSA-N 248.278 1.122 30 40 BDEB C/C(=N\Nc1ncccn1)c1csc(N)n1 44666522 MFEBRQBLUOVSOL-MKMNVTDBSA-N 234.288 1.351 30 40 BDEB CC(C)(C)OC(=O)N1CCOC[C@H]1CC=O 38530167 KAKZEJFXZCXYMP-SECBINFHSA-N 229.276 1.211 30 40 BDEB CCONC(=O)[C@H](C)Oc1cccc(C#N)c1 49346290 PVFFTYMLJJCJDX-VIFPVBQESA-N 234.255 1.393 30 40 BDEB N#Cc1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1 26719787 WIMBMPJIECKRTC-UHFFFAOYSA-N 247.239 1.736 30 40 BDEB O/N=C/c1cn(-c2ccc(Cl)cc2)nn1 15987503 KCXHNZGGTPMYAO-VZUCSPMQSA-N 222.635 1.729 30 40 BDEB C[C@H](c1ccccc1)[C@](C)(O)C(=O)OCC#N 95963500 XXILCZYOVWZJFT-MFKMUULPSA-N 233.267 1.608 30 40 BDEB CC(C)[C@H](C=O)NC(=O)OC(C)(C)C 36467053 YMNBXYLOSIKZGL-QMMMGPOBSA-N 201.266 1.735 30 40 BDEB N#Cc1ccc(CN[C@H]2CCNC2)cc1 79438755 LPBKJDJQTUYLAF-LBPRGKRZSA-N 201.273 1.010 30 40 BDEB CC1CCN([C@@H](C)C/N=C(/N)NC2CC2)CC1 225529004 QUCRAOXNKBXUDU-NSHDSACASA-N 238.379 1.174 30 40 BDEB CC[C@@H](C#N)S(=O)(=O)Nc1ccccc1F 75147883 MGXJJXPWACILLV-QMMMGPOBSA-N 242.275 1.870 30 40 BDEB C=C(C)CN(C)CC(C)(C)CN1CCOCC1 123819311 OQXBEXUWINXDRM-UHFFFAOYSA-N 240.391 1.853 30 40 BDEB CN(C)C(=NCCc1ccc(F)cc1)N(C)C 252509706 YTPJQLXDKPHIMN-UHFFFAOYSA-N 237.322 1.847 30 40 BDEB C=C[C@H]1[C@H](C(=O)Nc2ccccc2)CN1C 1692654 IRXXHPHZAMIKON-NEPJUHHUSA-N 216.284 1.741 30 40 BDEB C[C@@H]1CN([C@@H]2CCC/C2=N/O)C[C@@H](C)O1 100964924 KOGWRFDTZPLOTK-PPELGGJNSA-N 212.293 1.478 30 40 BDEB O=C1OCC[C@H]1/N=C/c1ccccc1O 103545532 AOFGNLSTJHIJAX-SZJBZFAYSA-N 205.213 1.127 30 40 BDEB C=CCNC(=O)c1ccc(C(=O)OC)s1 27800767 HZPXBVCNXAGMNP-UHFFFAOYSA-N 225.269 1.451 30 40 BDEB CCN1CCN(C(=O)c2ccc(C#N)cc2)CC1 3313106 AYOOZWQEUKHDMP-UHFFFAOYSA-N 243.310 1.336 30 40 BDEB N#C[C@@H](Cc1cccc2[nH]ccc12)C(N)=O 49538553 COOBKZDQKZLUIQ-SECBINFHSA-N 213.240 1.335 30 40 BDEB N#Cc1ccc(C(=O)NC2CCC(O)CC2)cc1 15616596 XCXPAFOHWNFTRN-UHFFFAOYSA-N 244.294 1.592 30 40 BDEB COc1ccccc1CN/C(N)=N/[C@H]1C[C@H]1C 69973476 SRCPYFIVNMDLAI-KOLCDFICSA-N 233.315 1.508 30 40 BDEB Cc1ccccc1OCCn1cnc(C#N)n1 44894809 VEIPWCGSDNZXDD-UHFFFAOYSA-N 228.255 1.537 30 40 BDEB C1CCN2CCC[C@H](COC[C@@H]3CO3)[C@@H]2C1 95095880 VGHVJYWAZOHUPH-UPJWGTAASA-N 225.332 1.666 30 40 BDEB N#Cc1c[nH]c2ncc(-c3cc[nH]n3)cc12 43198271 OTCYWAZHALJCRO-UHFFFAOYSA-N 209.212 1.825 30 40 BDEB N#Cc1c(O)nc(S)nc1-c1ccc(O)cc1 16972972 DOARGTVKXXJVKN-UHFFFAOYSA-N 245.263 1.715 30 40 BDEB C=C[C@H]1CCC[S@+]1CC(=O)OCC 17128247 CHEHJYGTGGYZQS-TVQRCGJNSA-N 201.311 1.516 30 40 BDEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(=O)o1 201461114 RVDLUGWVDNIEOY-UHFFFAOYSA-N 236.076 1.247 30 40 BDEB CC(C)(C=O)NC(=O)OCc1ccccc1 34321259 DNFWFQPRWSKKDA-UHFFFAOYSA-N 221.256 1.890 30 40 BDEB in-vitro CCN(CC)c1nc(C)c(C(=O)OC)cc1C#N 20219150 WODKXLFRNOGWOV-UHFFFAOYSA-N 247.298 1.895 30 40 BDEB CC(O)=C1C(=O)C(Cl)=C(Cl)C1=O 100858316 DHGKBTLWJRAQQZ-UHFFFAOYSA-N 207.012 1.659 30 40 BDEB CCOC(=O)[C@@H]1CN(C)CC2=CC(=O)CC[C@H]21 1714069 BJXZZVJRHFBTCN-VXGBXAGGSA-N 237.299 1.017 30 40 BDEB COc1ccc(/N=N/[C@@H](C#N)C(N)=O)cc1 100405391 QUCGQRBUSSFDHR-IIAYEXGSSA-N 218.216 1.156 30 40 BDEB N#Cc1cccc(NC(=O)C2CCOCC2)c1 24636495 SPZPETAPHJUXDZ-UHFFFAOYSA-N 230.267 1.923 30 40 BDEB Nc1ncnc(O)c1/N=C\c1ccccc1 103979573 SBRXDMBBONRINK-MLPAPPSSSA-N 214.228 1.515 30 40 BDEB CCn1c(C)cc(COC)c(C#N)c1=O 59369454 RBVQBBJYBJOKES-UHFFFAOYSA-N 206.245 1.195 30 40 BDEB C=CCNC(=O)COc1ncnc2ccccc12 2628216 JOWQVUNEWNRNLQ-UHFFFAOYSA-N 243.266 1.311 30 40 BDEB COC(=O)CN(C)CCOc1ccc(C#N)cc1 48584025 OLZLGKUINAJKLR-UHFFFAOYSA-N 248.282 1.042 30 40 BDEB CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O 13331156 CWOFGGNDZOPNFG-ZWNOBZJWSA-N 226.316 1.824 30 40 BDEB biogenic C=CCCOC(=O)[C@@H](C)NC(=O)c1ccccc1 84098966 IKLCXKPENCMJPN-LLVKDONJSA-N 247.294 1.924 30 40 BDEB CCOC(=O)C1=NN(c2ccccc2)[C@H](C#N)C1 20281683 ZZICNVQVMFXDEA-NSHDSACASA-N 243.266 1.708 30 40 BDEB C=CCN(CC=C)C(=O)[C@@H](N)CCSC 40458788 NGZBETMVAPPMRK-JTQLQIEISA-N 228.361 1.267 30 40 BDEB CC(C)O[C@H]1C[C@H](/N=C(\N)N(C)C)C1(C)C 195565311 LDXRDZQXWGLURS-UWVGGRQHSA-N 227.352 1.455 30 40 BDEB N#Cc1ccccc1[C@@H]1NC2(CCCC2)NC1=O 90568107 VHODGGWNTRQBHM-LBPRGKRZSA-N 241.294 1.589 30 40 BDEB CC(C)(O)Cn1c(N)nc2cc(C#N)ccc21 675081970 PHFKWRFLNAUGLQ-UHFFFAOYSA-N 230.271 1.261 30 40 BDEB COC(=O)c1ccc2[nH]nc(C#N)c2c1 44713432 POZSZUBOUIBITK-UHFFFAOYSA-N 201.185 1.221 30 40 BDEB in-vitro CC/N=C(\NCC1CCCCC1)NC[C@@H](C)O 75611818 UMDMCVLBHWPZRV-LLVKDONJSA-N 241.379 1.503 30 40 BDEB O=C(O)CO/N=C/c1ccccc1Cl 1732190 AACSAEBQEMHMPL-VZUCSPMQSA-N 213.620 1.775 30 40 BDEB CNC(=S)N/N=C/c1c(F)cccc1Cl 11536295 BYQBFYAUKBCAEF-WLRTZDKTSA-N 245.710 1.907 30 40 BDEB C=CCNC(=O)NCCc1ccccc1OC 32862638 AIHFUSIKEHWHGU-UHFFFAOYSA-N 234.299 1.723 30 40 BDEB CC(=O)/C(=N\O)C(=O)N(C)c1ccccc1 5377915 CTRDBBAPVGWTLD-ZRDIBKRKSA-N 220.228 1.069 30 40 BDEB CN1CCN(CC#Cc2ccccc2)CC1 20386702 SEHOJJSPTBKDPV-UHFFFAOYSA-N 214.312 1.286 30 40 BDEB N=C(N)NN=C(c1ccccc1)c1ccccc1 1694229 DARIECBAYUCTAK-UHFFFAOYSA-N 238.294 1.922 30 40 BDEB CO/N=C/NC(=O)c1ccc(-n2ccnc2)cc1 4002551 AWBXYVGETLVFFG-UHFFFAOYSA-N 244.254 1.192 30 40 BDEB CCOC(=O)/C(=C/N(C)C)C(=O)C(C)C 34204214 HNFBOLBPJYXIAK-VQHVLOKHSA-N 213.277 1.220 30 40 BDEB in-vitro O=C1NN=C(c2ccccc2)[C@H]1CCCS 100537435 BQSYIMJSEIBWQD-SNVBAGLBSA-N 234.324 1.847 30 40 BDEB COc1cccc(/C=N/N2CCOCC2)c1O 3307654 QYEXKEWMMNEUAN-UKTHLTGXSA-N 236.271 1.067 30 40 BDEB C=CCN(CC=C)C(=O)C1CCNCC1 4298665 VDFVOPMRUCFHEK-UHFFFAOYSA-N 208.305 1.187 30 40 BDEB Cc1cs/c(=N\N=C\c2cccnc2)[nH]1 4475442 YPGIPIUERQQZJE-WUXMJOGZSA-N 218.285 1.714 30 40 BDEB N#Cc1ncn(Cc2ccc(F)cc2)n1 14142945 PROOJPYULREXOZ-UHFFFAOYSA-N 202.192 1.337 30 40 BDEB C=CCNC(=O)Nc1nc2ccc(F)cn2n1 97136297 HPICFBSENUOPIH-UHFFFAOYSA-N 235.222 1.176 30 40 BDEB C=CCNC(=O)[C@@H](C)SCc1ccn(C)n1 95939266 UEZWXGJMNBZTDP-SECBINFHSA-N 239.344 1.344 30 40 BDEB C=CCNC(=O)NCc1ccc(C)cc1 24986947 ICLGRRBPHWMHBN-UHFFFAOYSA-N 204.273 1.980 30 40 BDEB CO[C@H]1[C@H](/C=C/C(C)=O)O[C@H]2OC(C)(C)O[C@@H]21 38306697 OQISWJYJRSDORX-ZIPJDONCSA-N 242.271 1.023 30 40 BDEB N#Cc1ccc(N[C@@H]2CCCNC2)nc1 70950564 JMCSKUHNTGBAES-SNVBAGLBSA-N 202.261 1.117 30 40 BDEB CC(C)(C)/N=C(\N)Nc1ccc([N+](=O)[O-])cn1 225232717 FUENFXZFDMXUHU-UHFFFAOYSA-N 237.263 1.515 30 40 BDEB N#Cc1ccc2c(n1)C[C@@H]1CCO[C@@H]1O2 252487752 IBDYMWAGJFDYIF-WRWORJQWSA-N 202.213 1.251 30 40 BDEB COc1ccc(F)cc1C#CC[C@H](C)O 95633673 SSZZBXGGRCVNDE-VIFPVBQESA-N 208.232 1.957 30 40 BDEB CN(C)/C=C(\Oc1ccccc1)C(=O)C=O 97447414 VUVZKQQQZILUCX-WQLSENKSSA-N 219.240 1.236 30 40 BDEB Cc1cc(C)c(/C=N/Nc2nncn2N)cc1C 5534864 UCLFIBGXHQESHH-MKMNVTDBSA-N 244.302 1.363 30 40 BDEB CC1(C)C/C(=N/O)c2cnc(N)nc2C1 12480670 GKKRBDVJQSQYFT-ZSOIEALJSA-N 206.249 1.210 30 40 BDEB CCN(CC)CCC/N=C1\NC[C@@H](C)S1 19229905 QECAZVTWXORPSZ-SNVBAGLBSA-N 229.393 1.799 30 40 BDEB in-vitro C/C(C[C@@]1(O)C(=O)N(C)c2ccccc21)=N/O 101165292 YYHDTQKJGZYRKU-OEMOTLHWSA-N 234.255 1.091 30 40 BDEB CC[C@@H](CC#N)NC(=O)c1cscn1 62357368 QBFBOOJNTBDFLI-ZETCQYMHSA-N 209.274 1.565 30 40 BDEB CC(=O)/C=C1/CC(=O)N(C)c2ccccc2N1 104277246 YCIMIWSJTNBBPH-YFHOEESVSA-N 230.267 1.938 30 40 BDEB N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(N)=S 13136453 NBVIEWBYTDFLHB-MDWZMJQESA-N 249.255 1.172 30 40 BDEB N#CCCCS(=O)(=O)Oc1ccccc1F 65575290 FLELMZIJGVQOGK-UHFFFAOYSA-N 243.259 1.838 30 40 BDEB CSCC(=O)Nc1ccc(F)c(C#N)c1 70069760 BMGDTWPIEKYGMY-UHFFFAOYSA-N 224.260 1.999 30 40 BDEB C=CCn1nnc2cc(C(=O)OC)ccc21 218254082 BKHMQDKPMIGQOC-UHFFFAOYSA-N 217.228 1.404 30 40 BDEB C=CCNC(=O)C(=O)Nc1cc(F)ccc1C 42646089 VMUZVDOYCIRVEO-UHFFFAOYSA-N 236.246 1.375 30 40 BDEB CC(=O)Oc1cnn(-c2ccccc2)c1CC#N 225770112 ZIJHTRASWZFEET-UHFFFAOYSA-N 241.250 1.864 30 40 BDEB CCCc1nc(N)nc(C(F)(F)F)c1C#N 223697770 VJYRPBDEVPNDSS-UHFFFAOYSA-N 230.193 1.902 30 40 BDEB COC(=O)[C@@H]1O[C@@]1(C)CCc1ccccc1 84324300 ZMTKMQODUMLHMJ-AAEUAGOBSA-N 220.268 1.950 30 40 BDEB N#Cc1c(F)cccc1N1CCC(O)CC1 71837406 XVMOIWSVRYYFGJ-UHFFFAOYSA-N 220.247 1.658 30 40 BDEB N#C[C@H]1C(=O)N=C(O)[C@@H](C#N)[C@@H]1C1CCCCC1 207745587 WMZXODFFONLYGA-JGPRNRPPSA-N 245.282 1.959 30 40 BDEB Cn1cc(C(=O)Nc2ccc(C#N)cc2)cn1 15604290 FFSWVZBSQDXSQB-UHFFFAOYSA-N 226.239 1.544 30 40 BDEB CSc1nncn1/N=C\c1ccco1 4471740 HASKKFMJPPGUPA-YHYXMXQVSA-N 208.246 1.475 30 40 BDEB CCNC(=S)N/N=C/C=C/c1ccco1 6349331 JKBFBPRSMVTZKH-PPRDQHCASA-N 223.301 1.763 30 40 BDEB C#CCOC[C@H]1CO[C@H](c2ccccc2)O1 2144176 YHOZGENVBRZLQX-STQMWFEESA-N 218.252 1.750 30 40 BDEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NO 12583748 DXSWHZGUZUBIMD-ZZXKWVIFSA-N 208.173 1.113 30 40 BDEB CC(=O)OCC1(COC(C)=O)CC[C@@H]2O[C@@H]2C1 4743293 MRVJTYULMLNRAL-WDEREUQCSA-N 242.271 1.050 30 40 BDEB N#Cc1cnn2c(=N)c(-c3ccccc3)c[nH]c12 105889488 ZYJKXXYNZWDBTL-UHFFFAOYSA-N 235.250 1.681 30 40 BDEB CCOc1cc(C#N)cc([N+](=O)[O-])c1O 2736750 UASRAAQJUZPMJY-UHFFFAOYSA-N 208.173 1.571 30 40 BDEB CC(C)C(=O)[C@H](C#N)C(=O)NC1CCCC1 48555212 HWUVAGLYCXHDGJ-JTQLQIEISA-N 222.288 1.410 30 40 BDEB CC(C)CNC(=O)c1ccc(C#N)cc1 6306856 WOOQQNFBVHIVTJ-UHFFFAOYSA-N 202.257 1.944 30 40 BDEB Cc1n[nH]c(/N=C(\O)[C@@H](C)C(F)(F)F)n1 80023600 OQTCOWFGLYWTFX-GSVOUGTGSA-N 222.170 1.900 30 40 BDEB C=CCc1cccc(/C=N/c2nnc[nH]2)c1O 18164790 OJTNMXIZFRXHDR-NTUHNPAUSA-N 228.255 1.989 30 40 BDEB N#Cc1ccnc(-n2cc(Br)cn2)c1 38054242 DVYXZWZTZBFMRK-UHFFFAOYSA-N 249.071 1.901 30 40 BDEB N#CCCCCN1C[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1 74993845 CXKSZLDEFRQWJK-FNFFVJSTSA-N 220.316 1.789 30 40 BDEB C=C1CCC(NC(=O)[C@@H]2CCC(=O)NC2)CC1 820429029 SUWGAWIDEAGFTA-SNVBAGLBSA-N 236.315 1.128 30 40 BDEB COc1ccc([C@H]2OC(=O)C(O)=C2C(C)=O)cc1 17920409 JJKHSWNSVCMUDZ-GFCCVEGCSA-N 248.234 1.694 30 40 BDEB Cc1ccc(/C=N/n2cnnc2S)o1 5547906 PUZPAHUISWHJEO-ONNFQVAWSA-N 208.246 1.350 30 40 BDEB N#CCCN(CC1CC1)C(=O)c1cscn1 103437418 IOHPMSFZJOSWFU-UHFFFAOYSA-N 235.312 1.909 30 40 BDEB CC(C)=NN1C(=O)c2ccccc2C1=O 33075 BSLZZCCWZMIMST-UHFFFAOYSA-N 202.213 1.678 30 40 BDEB Cc1ccc(C)c([C@H](C#N)C(=O)C(=O)O)c1 2035518 GBIBWCFHETWHQN-JTQLQIEISA-N 217.224 1.564 30 40 BDEB CN/C(S)=N/N=C/c1ccccc1C(=O)O 937042 CYVNZYRDZOETEB-WUXMJOGZSA-N 237.284 1.224 30 40 BDEB N#CCSc1nnc(-c2ccco2)o1 4130308 QHHBTTMSBLYOEA-UHFFFAOYSA-N 207.214 1.945 30 40 BDEB COC1=CC(=O)[C@@H]2CC=CC[C@@]2(C)C1=O 4684225 FLVFMJBTFNVFHK-QPUJVOFHSA-N 206.241 1.641 30 40 BDEB C=CCN1C(=O)NC(=O)[C@@H]1c1ccsc1 104085679 VSIGWCONXTZCNM-QMMMGPOBSA-N 222.269 1.527 30 40 BDEB COC(=O)c1cccc(OC[C@@H]2CO2)c1 6180046 NLGAZNQSUHYNGJ-SNVBAGLBSA-N 208.213 1.251 30 40 BDEB C=CC[C@@H](CC(N)=O)NC(=O)OC(C)(C)C 72481995 FCTCHINSHLHXOL-QMMMGPOBSA-N 228.292 1.331 30 40 BDEB COC(=O)c1cc(OC)c(C)cc1C#N 71789009 RKAGQNNBFLRZRZ-UHFFFAOYSA-N 205.213 1.662 30 40 BDEB O/N=C1\CCCCn2c1nnc2C(F)(F)F 96509926 NGOOXFITLWGHSI-LHHJGKSTSA-N 234.181 1.659 30 40 BDEB COc1cc(Br)cnc1C=NO 255964884 BMQGIVOUQGZCMY-UHFFFAOYSA-N 231.049 1.661 30 40 BDEB CN/C(S)=N/N=C\c1ccccc1F 12410247 BOJOJBSEWFNFOZ-SDQBBNPISA-N 211.265 1.665 30 40 BDEB CN(/N=C\c1ccccn1)C1=NCCCCN1 17253841 WDVYWUFPPHSDHP-YBEGLDIGSA-N 231.303 1.087 30 40 BDEB N#Cc1cccc(CNC2CCC(O)CC2)c1 19918592 SRTXVQSOABYFDO-UHFFFAOYSA-N 230.311 1.951 30 40 BDEB C[C@@H]1S/C(=N\c2ccccc2)NC1=O 7277320 QZLZITGDOHYHNB-ZETCQYMHSA-N 206.270 1.926 30 40 BDEB C=C1[C@@H](O)C[C@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12 105295762 XFVLNEYIZGZDHP-MBJXGIAVSA-N 246.306 1.987 30 40 BDEB biogenic,in-vitro C#C[C@@H](CNC(=O)OCC)N1CCCCC1 20083207 WGRKAYOJRJUOGG-NSHDSACASA-N 224.304 1.220 30 40 BDEB N#Cc1ccc(OC[C@@H]2CO2)c([N+](=O)[O-])c1 43414491 FGXGLHPZJRBESD-QMMMGPOBSA-N 220.184 1.244 30 40 BDEB in-vitro CC(C)(C#N)/[N+]([O-])=C\c1cccc([N+](=O)[O-])c1 100073137 HVBVLCXTAMNUEB-NTUHNPAUSA-N 233.227 1.826 30 40 BDEB Cc1ccsc1/C=N/N1CCN(C)CC1 19681318 UFDJNLNAPHINKD-FMIVXFBMSA-N 223.345 1.638 30 40 BDEB CC(C)(C)CCCC(=O)N1CCOC[C@H]1C#N 96449673 HUKLRSALKUOAHA-LLVKDONJSA-N 238.331 1.954 30 40 BDEB Cc1cc(N2CCOCC2)ccc1C=NO 409101689 QLVNRZNCJUIXGS-UHFFFAOYSA-N 220.272 1.640 30 40 BDEB N#Cc1cccc(S(=O)(=O)Nc2ccon2)c1 35670939 CMJKYFMRTSBGPV-UHFFFAOYSA-N 249.251 1.347 30 40 BDEB Fc1cccc(F)c1COC[C@@H]1CO1 95096199 KIEFVVHADCCIPS-SSDOTTSWSA-N 200.184 1.880 30 40 BDEB Cc1nc(O)c(C#N)c(C(F)(F)F)c1[N+](=O)[O-] 4360889 VBZATTIMIASLRS-UHFFFAOYSA-N 247.132 1.894 30 40 BDEB N#Cc1cnn(C(=O)c2ccccc2)c1N 32106085 DZTOYLIIAGWEJI-UHFFFAOYSA-N 212.212 1.025 30 40 BDEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)C1CC1 42291179 MNKIRMVJZGVOPO-UHFFFAOYSA-N 244.272 1.347 30 40 BDEB C[C@@H](C#N)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1 24724298 YUGACSAIYSXADB-VHSXEESVSA-N 244.250 1.781 30 40 BDEB C=C(C)Cn1nc(C)c(C)c(C#N)c1=O 8251568 QIONQQDRBFTQST-UHFFFAOYSA-N 203.245 1.308 30 40 BDEB C#CCN1CCN(CCOC)[C@@H](CCC)C1 95980900 OCARKCZUDNJJQF-ZDUSSCGKSA-N 224.348 1.052 30 40 BDEB CC(C)c1nc([C@@H]2CCCN2CC#N)no1 75573274 IEJCUOSIBWEWSO-VIFPVBQESA-N 220.276 1.853 30 40 BDEB Cc1nc(C#N)c(NCc2cnn(C)c2)o1 61997364 BMKLEIYFOXRQFD-UHFFFAOYSA-N 217.232 1.200 30 40 BDEB CCOCCCOC(=O)c1ccc(C#N)c(C)n1 96410826 YMUPYHJMMSACKC-UHFFFAOYSA-N 248.282 1.845 30 40 BDEB O=C1CCC(O)=C1I 953064953 AIHWOJHFJFXOAA-UHFFFAOYSA-N 223.997 1.554 30 40 BDEB C[C@H]1C(=O)N(CC#N)C(=O)N1c1ccc(F)cc1 21266983 VNZDEDXWSLDUKK-QMMMGPOBSA-N 247.229 1.506 30 40 BDEB N#CCn1cccc(C(F)(F)F)c1=O 40050105 KFWPGOKQGGQSQR-UHFFFAOYSA-N 202.135 1.391 30 40 BDEB C#Cc1cccc(NCC(=O)NC2CC2)c1 12528213 SFJZTOUXTLNPHY-UHFFFAOYSA-N 214.268 1.358 30 40 BDEB C[C@H]1Sc2ccc(C(=O)NO)cc2NC1=O 12584577 GIAXUWZVCYGXKO-RXMQYKEDSA-N 238.268 1.238 30 40 BDEB in-vitro CCN(C[C@H](C)C#N)C(=O)C1CCOCC1 58617344 HOIPLZLVACUDBE-SNVBAGLBSA-N 224.304 1.421 30 40 BDEB N#Cc1nc(-c2ccc(F)cc2)oc1NN 16769920 WBOKWEGHUHYKSS-UHFFFAOYSA-N 218.191 1.638 30 40 BDEB C#CCN(CC)Cc1ccsc1C(=O)OC 95964876 HFWQWLSRAKMRQE-UHFFFAOYSA-N 237.324 1.990 30 40 BDEB C=C1CC[C@H]([C@@H]2NC(=O)NC2=O)C1(C)C 26460572 NQXWFUCLDXZLDS-SFYZADRCSA-N 208.261 1.187 30 40 BDEB N#Cc1ccccc1-c1nn2cnnc2s1 41126819 IIKNVBOZBIVJRW-UHFFFAOYSA-N 227.252 1.724 30 40 BDEB C=CCc1ccc(OCC(N)=O)c(OC)c1 1733094 ITIVIYMZNCHEPP-UHFFFAOYSA-N 221.256 1.288 30 40 BDEB CC(=O)/C=C(\O)c1ccc2c(c1)OCCO2 100755153 IHABDLFYNSSTHQ-POHAHGRESA-N 220.224 1.946 30 40 BDEB biogenic C#C[C@@](O)(c1ccccc1)c1cccnc1 355749 ABFATXCDTYKYHI-CQSZACIVSA-N 209.248 1.951 30 40 BDEB COc1ccccc1/N=N\[C@@H](C#N)C(N)=O 104337400 XUXLOCMVAROUNN-AIEXRURNSA-N 218.216 1.156 30 40 BDEB C=CCOc1ccc(Cl)c(C(=O)O)n1 26514115 KAFUFUYCQKEHRG-UHFFFAOYSA-N 213.620 1.998 30 40 BDEB in-vitro N#Cc1ccccc1NC(=O)NC1CC1 20514599 PLCIPRLLCPOXAK-UHFFFAOYSA-N 201.229 1.842 30 40 BDEB C=CCCC(=O)N1CCC[C@@H]1C[C@@H](C)O 95434731 IAKJEZNZMDOGFU-GHMZBOCLSA-N 211.305 1.715 30 40 BDEB CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1C=O 82371700 FHKOKOKLXKRPQB-DTWKUNHWSA-N 213.277 1.879 30 40 BDEB N#C[C@]1(C(=O)O)CCc2ccccc2C1 85893734 RQOKINGODIOQSN-LBPRGKRZSA-N 201.225 1.770 30 40 BDEB in-vitro C#CCC1(N(CCO)Cc2ccccc2)COC1 306145945 WVOCMNATBXAZGT-UHFFFAOYSA-N 245.322 1.273 30 40 BDEB N#C[C@@H]1CNC[C@H]1c1ccc2c(c1)CCO2 409422283 DQEWVZGWZLJDMO-NEPJUHHUSA-N 214.268 1.448 30 40 BDEB C=CCOC(=O)[C@H](N)CCc1ccccc1 71788301 QZNGCXZNIWEMQK-GFCCVEGCSA-N 219.284 1.676 30 40 BDEB O=C1Nc2ccccc2/C1=N/Nc1cccnc1 223720244 KULBHWZKGKHYFQ-UHFFFAOYSA-N 238.250 1.850 30 40 BDEB Cc1cc(Cl)cc2c1NC(=O)/C2=N\N 95929485 GPGBRRYDKCXTLJ-UHFFFAOYSA-N 209.636 1.263 30 40 BDEB ON=C(C(=NO)c1ccco1)c1ccco1 254624778 RBOZTFPIXJBLPK-UHFFFAOYSA-N 220.184 1.929 30 40 BDEB CNC(=NCCOc1cc(C)cc(C)c1)NC 252496946 PWEHWVMPOQCABR-UHFFFAOYSA-N 235.331 1.477 30 40 BDEB C=C(C)COc1cccnc1C(=O)OC 92913982 MAPQZJRFZUKMSX-UHFFFAOYSA-N 207.229 1.823 30 40 BDEB CCCn1cc(Nc2nccnc2C#N)cn1 78472765 OLZDBQHIUHPQLJ-UHFFFAOYSA-N 228.259 1.698 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](C=O)[C@H]2C[C@@H]21 257982818 JXGPEKRYVARRTQ-BBBLOLIVSA-N 225.288 1.831 30 40 BDEB C=CCN1C(=O)C(CC)(CC)C(=O)NC1=S 5509002 HJKKBKYNRQTIST-UHFFFAOYSA-N 240.328 1.222 30 40 BDEB CC(=O)/C(=N/Nc1ccccc1)C(=O)O 16889872 FTZBRSHEIFZUGG-XFXZXTDPSA-N 206.201 1.128 30 40 BDEB CC#CCSCc1nnnn1C1CC1 166581852 PVRLWXXSXIOEPT-UHFFFAOYSA-N 208.290 1.265 30 40 BDEB N#CCCn1nnc(-c2ccc(Cl)cc2)n1 6881817 JYWRGGNXKMXAJS-UHFFFAOYSA-N 233.662 1.907 30 40 BDEB N#Cc1ncn(Cc2cc(-c3ccco3)on2)n1 14144307 RXGASWHELBPKRH-UHFFFAOYSA-N 241.210 1.446 30 40 BDEB COc1ccc(/N=C/[C@H](C=O)[N+](=O)[O-])cc1 104047551 WWUFZSCWKNRHSS-VKRGWIQLSA-N 222.200 1.242 30 40 BDEB CCC[C@H](C)/C(O)=N/S(=O)(=O)N1CCCC1 76877501 IYDHSARTDQSGDF-VIFPVBQESA-N 248.348 1.720 30 40 BDEB COc1ccc(/C=N/c2nonc2N)cc1 101655296 MVTWKXWLKGMJGX-WUXMJOGZSA-N 218.216 1.411 30 40 BDEB O=C(ON1C(=O)CCC1=O)C1CCCCC1 100362642 CHZVREGLAPRBDI-UHFFFAOYSA-N 225.244 1.174 30 40 BDEB CN(CC#N)C(=O)C1(c2ccccc2)CC1 60941451 DELPMRBNJLYMDN-UHFFFAOYSA-N 214.268 1.700 30 40 BDEB CC(C)N(CCN)Cc1cccc(C#N)c1 79420710 WKBIJVCKDJTXGS-UHFFFAOYSA-N 217.316 1.727 30 40 BDEB C=C[C@H](C)OC(=O)c1ccc(C(N)=O)cc1 187528338 PLZXBRSERLJOTC-QMMMGPOBSA-N 219.240 1.517 30 40 BDEB CO/N=C(\C1=NOCCO1)c1ccccc1C 222517856 PSJZACIZFMFCAQ-QBFSEMIESA-N 234.255 1.706 30 40 BDEB CC[C@H](C)n1c(C#N)cc(N)c1N(C)C 225863396 JCNXMWLSJZIISJ-QMMMGPOBSA-N 206.293 1.979 30 40 BDEB N#Cc1cnc(N2CCCCCC2)nc1 96511733 XDPIAILQKBPYDN-UHFFFAOYSA-N 202.261 1.729 30 40 BDEB O=C(O)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 97439036 IJSPOBHLFLGFMQ-REOHCLBHSA-N 242.046 1.630 30 40 BDEB C#C[C@H](C)OC(=O)c1cccc(C(=O)OC)c1 76090654 BOQVHVAWWXEJPF-VIFPVBQESA-N 232.235 1.652 30 40 BDEB C=C(C)Cn1nnn(-c2cccs2)c1=O 40024920 LQNFBLDBFMYBNG-UHFFFAOYSA-N 222.273 1.067 30 40 BDEB CCOc1ccc(C/C(N)=N/O)cc1OCC 6207910 WVNDURNMSJZWHD-UHFFFAOYSA-N 238.287 1.773 30 40 BDEB C=C(C)CNC(=O)NCC[C@H]1CCCO1 156432046 DVZDVYHUOWHWQL-SNVBAGLBSA-N 212.293 1.431 30 40 BDEB Cc1ccc(/C=N/NC2=NC(=O)CS2)cc1 12403084 DSOCMEHEONDHCK-WUXMJOGZSA-N 233.296 1.548 30 40 BDEB O=C(ONC(=O)c1csnn1)c1ccccc1 1387615 ZRPDEEOWJRMRHZ-UHFFFAOYSA-N 249.251 1.040 30 40 BDEB N#CCN1CCC[C@H](NCC(F)(F)F)C1 108042865 RDPJEHXDZYZVNQ-QMMMGPOBSA-N 221.226 1.126 30 40 BDEB CC(=O)NN1C[C@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C#N)C3 100746596 HCHRTCZRDAPBQV-FVCCEPFGSA-N 233.315 1.442 30 40 BDEB CC[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1 6602956 NBMOCYACZXDBDM-VIFPVBQESA-N 238.312 1.635 30 40 BDEB C=CCNC(=S)N[C@@H]1COc2ccccc21 95957040 WOBDRRRIAULRMV-SNVBAGLBSA-N 234.324 1.770 30 40 BDEB Cc1ccc(N2CC(=O)[C@@H](C#N)C2)c(C)c1 72206633 YRHCBTIZABKQLO-NSHDSACASA-N 214.268 1.832 30 40 BDEB Cc1n[nH]c(Sc2ccc(C#N)cc2N)n1 41062484 AAFLDIXVAAIKMK-UHFFFAOYSA-N 231.284 1.718 30 40 BDEB N#Cc1ccc(-n2cnc(C(=O)O)c2)cc1 45949339 QUWHSQBPHSHPPU-UHFFFAOYSA-N 213.196 1.442 30 40 BDEB CCOC(=O)N1[C@@H](C#N)COCC1(C)C 95883676 GTORJVLRKZFKMV-QMMMGPOBSA-N 212.249 1.146 30 40 BDEB CN/C(N)=N/C[C@H](c1ccc(C)cc1)N(C)C 252484220 FRZZCKODRGZKCB-GFCCVEGCSA-N 234.347 1.132 30 40 BDEB COC(=O)c1nn(C)cc1C#C[Si](C)(C)C 203599995 QYFQQQMGAULKSH-UHFFFAOYSA-N 236.347 1.436 30 40 BDEB COc1cc(/C(N)=N/O)ccc1OC(F)F 5938788 LOWFLNTWCYRINI-UHFFFAOYSA-N 232.186 1.391 30 40 BDEB CCN1CCc2[nH]c(=S)c(C#N)cc2C1 497133 PTTIJZCDPXWXEG-UHFFFAOYSA-N 219.313 1.994 30 40 BDEB N#CCCCn1nnnc1-c1ccncc1 97050381 CEBWCVNKYDJSTJ-UHFFFAOYSA-N 214.232 1.039 30 40 BDEB C=C(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 2506605 WSZDLYUKDIEHDY-SSDOTTSWSA-N 215.249 1.540 30 40 BDEB N#Cc1ccc(N2CCC[C@H]2CO)c(F)c1 42434556 XXTIFYRVYZQCMV-JTQLQIEISA-N 220.247 1.658 30 40 BDEB O/N=C/c1cccn1-c1ccc(O)cc1 8579521 ZTHLWPXVJSBWCM-XYOKQWHBSA-N 202.213 1.991 30 40 BDEB C=C(C)CN1CCN(Cc2cc(C)on2)CC1 57623804 FIBDSXINOMJLLB-UHFFFAOYSA-N 235.331 1.677 30 40 BDEB CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1C=O 100644051 NOGXLNSDDOXIGP-LLVKDONJSA-N 216.240 1.533 30 40 BDEB COc1cc([N+](=O)[O-])cc(C#N)c1OC 57339947 PRPCOLXLKKAWCF-UHFFFAOYSA-N 208.173 1.484 30 40 BDEB N#Cc1ccc(CN2CCC[C@@H](O)C2)c(F)c1 29597217 DQYIHXBVHKZBDC-GFCCVEGCSA-N 234.274 1.654 30 40 BDEB C#CCNC(=O)N(C)[C@@H](C)c1cccc(O)c1 67580660 FKFHONWQBUNLAU-JTQLQIEISA-N 232.283 1.728 30 40 BDEB COc1cc(C(=O)CC#N)c(OC)c2c1OCO2 85341713 QKUNKDXWHUQKSS-UHFFFAOYSA-N 249.222 1.529 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C=O 75824226 PABLOPMZCFQFHB-SFYZADRCSA-N 217.240 1.533 30 40 BDEB CCc1nc(N)nc(C(F)(F)F)c1C#N 223697686 FTPNPFKAHMUHHI-UHFFFAOYSA-N 216.166 1.512 30 40 BDEB N#Cc1nc(C(=O)O)ccc1Br 88240592 TYQJHCWNDSBINB-UHFFFAOYSA-N 227.017 1.414 30 40 BDEB C=CCN/C(=N/C)NCc1ccsc1 195529944 XTICXOLRJICJLG-UHFFFAOYSA-N 209.318 1.599 30 40 BDEB C=CCO[C@H]1CCN(c2cc(OCC)ncn2)C1 195567193 IXYVYBGFMTWABH-NSHDSACASA-N 249.314 1.657 30 40 BDEB C=COCCOC(=O)c1c[nH]c(C#N)c1 97374879 RMPDBXYZNBQCCF-UHFFFAOYSA-N 206.201 1.203 30 40 BDEB C#CCOC(=O)c1csc(-c2cnn(C)c2)n1 61753861 IXGIUTJQQCAQFW-UHFFFAOYSA-N 247.279 1.334 30 40 BDEB CCNC(=NCCCN1CCCC1)NCC 195529745 ZRBVWRFXSHBLIR-UHFFFAOYSA-N 226.368 1.047 30 40 BDEB O[C@H](C#C[C@@H](O)c1ccco1)c1ccco1 5581575 MYQSDSIEYSPFJW-NXEZZACHSA-N 218.208 1.643 30 40 BDEB Cc1ccc(C)c(/C(=N\NC(=N)N)C2CC2)c1 12672139 HYZKCQQQYGSTHR-VBKFSLOCSA-N 230.315 1.901 30 40 BDEB in-vitro CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1 19479667 DEPMPMINILDFAF-UHFFFAOYSA-N 243.310 1.222 30 40 BDEB N#Cc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1 32779381 QVKMSBDZFYOYAM-LBPRGKRZSA-N 245.282 1.859 30 40 BDEB COCCCNc1nc2c(cc1C#N)CCC2 42245690 WXZGBCUYKFSFHX-UHFFFAOYSA-N 231.299 1.890 30 40 BDEB C[C@H](O)CCN(C)c1ccc(C#N)cc1F 78418152 ZALKSVIYNMVQPT-VIFPVBQESA-N 222.263 1.904 30 40 BDEB CC[C@]1(C)NOC(=O)c2ccccc2N1 1016478 ZXJIDNGKWHTEFI-NSHDSACASA-N 206.245 1.900 30 40 BDEB O=[S@]1OC[C@H](COc2ccccc2)O1 6660174 CFPKVTKDDGALCR-LKFCYVNXSA-N 214.242 1.060 30 40 BDEB CN1CCN(/N=C/c2cccc(Cl)c2)CC1 3225505 PFBROYNJDXFSCD-GXDHUFHOSA-N 237.734 1.921 30 40 BDEB N#CCCN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2095004 ACXNYGJPWCYWMB-VXGBXAGGSA-N 243.310 1.181 30 40 BDEB N#CCN(C(=O)Cc1cccc(F)c1)C1CC1 58331084 MTHRHEJWBRMEET-UHFFFAOYSA-N 232.258 1.883 30 40 BDEB C=CCNC(=S)N[C@H]1COc2ccccc21 58466746 WOBDRRRIAULRMV-JTQLQIEISA-N 234.324 1.770 30 40 BDEB CCn1cc(C(=O)/C=C/N(C)C)c(C)n1 2536998 XJIUOXZLQFETNG-VOTSOKGWSA-N 207.277 1.469 30 40 BDEB N#Cc1c(F)cccc1SC[C@H](O)CO 62613042 VXBVVZVBDDZYKX-SSDOTTSWSA-N 227.260 1.143 30 40 BDEB C=CCOC(=O)[C@](C)(NC(C)=O)C1CC1 84752722 AXHFFPVQGQBXIW-LLVKDONJSA-N 211.261 1.020 30 40 BDEB COC1=CC(=O)c2sc(C)nc2C1=O 6523591 WAYQKVSKSDCGSG-UHFFFAOYSA-N 209.226 1.361 30 40 BDEB N#CCc1nc(N)nc(Nc2ccccc2)n1 8026703 WUDAGWKSEJVISS-UHFFFAOYSA-N 226.243 1.263 30 40 BDEB in-vitro CC[C@H](OC1CCCC1)C(=O)N[C@@H](C)C#N 89941860 QQAVBMQRIXELBB-ONGXEEELSA-N 224.304 1.752 30 40 BDEB CN(C)C(=S)N/N=C/c1ccccc1O 141728227 WYDRLVGRGYRGAD-YRNVUSSQSA-N 223.301 1.162 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@](C)(C=O)C1 95883917 WMUWPLWYXGELEE-LLVKDONJSA-N 213.277 1.832 30 40 BDEB C=C(C)CN/C(N)=N/CCOCCC(C)C 71847251 MYEMJVXTDAQMQG-UHFFFAOYSA-N 227.352 1.530 30 40 BDEB CC(C)(C)OC(=O)N1CCC(=O)[C@@H](C=O)C1 100069062 ZKIQUKVRBZWAMF-MRVPVSSYSA-N 227.260 1.011 30 40 BDEB in-vitro CC1(C)CN(c2nccnc2C#N)C1(C)C 95406494 FSCRRZCQAGKDAU-UHFFFAOYSA-N 216.288 1.973 30 40 BDEB COc1nc(C)cc(OC(F)F)c1C#N 147745048 HLOSZFSJAUTHTI-UHFFFAOYSA-N 214.171 1.872 30 40 BDEB CN(C)/C=N/Cc1ccc2c(c1)OCO2 1639472 YVOAEGCEWBVMNH-KPKJPENVSA-N 206.245 1.505 30 40 BDEB COc1ccc(CNc2ccc(C#N)nn2)cn1 301827298 FNXZVBDMVILOGE-UHFFFAOYSA-N 241.254 1.364 30 40 BDEB CCc1nn(-c2ccccn2)c(N)c1C#N 19909967 SCCHBRYTEOJFLT-UHFFFAOYSA-N 213.244 1.284 30 40 BDEB CCn1cc(C2CCN(CC#N)CC2)cn1 97202866 FQMAJFJMEJUHAW-UHFFFAOYSA-N 218.304 1.606 30 40 BDEB CN(C)CC#CCNC(=O)Cc1ccc(F)cc1 75164309 FVAVGUCHEGNSPF-UHFFFAOYSA-N 248.301 1.049 30 40 BDEB CCOC(=O)[C@]1(CC)O[C@@]1(C)COC 86166113 DYFDARGEFKGRMW-UWVGGRQHSA-N 202.250 1.134 30 40 BDEB CCOc1cncc(C(=O)N2CC[C@@H]3O[C@H]3C2)c1 242728155 YVINNRWSOAZNDM-RYUDHWBXSA-N 248.282 1.094 30 40 BDEB CCO[C@H]1[C@H]2CC[C@H]1N(c1ccc(C#N)cn1)C2 248382129 VZBJSMFMESUPRX-SCRDCRAPSA-N 243.310 1.957 30 40 BDEB CC#CCNc1cc(Cl)ccc1C(N)=O 97034868 WIVUCQSESVPKOP-UHFFFAOYSA-N 222.675 1.874 30 40 BDEB CN(C)/N=C1\CCS(=O)(=O)c2sccc21 1389551 KLLSAZKFESVSLR-CSKARUKUSA-N 244.341 1.191 30 40 BDEB Cc1nccn1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 5642173 MDLXDHLELOXKBA-WUQWAXGUSA-N 205.261 1.993 30 40 BDEB CC1(C)O[C@H]1C[S@](=O)c1ccccc1 5432846 BOXNSHNNZJYOPI-IINYFYTJSA-N 210.298 1.972 30 40 BDEB C(=N\n1cnnc1)\c1ccc2c(c1)CCC2 1714239 JQEGPXDAKXQYMM-CHHVJCJISA-N 212.256 1.649 30 40 BDEB C=CCN1CCC2(C1)CN(C(=O)C1(F)CC1)C2 1565549941 KLICEZZWGIGSQZ-UHFFFAOYSA-N 238.306 1.209 30 40 BDEB C[C@H]1[C@@H]2C[C@H](C/C2=N\NC(N)=S)C1(C)C 100365500 FFVDDDDYYODYEL-PSELWFOSSA-N 225.361 1.878 30 40 BDEB COc1ccc(S(=O)(=O)CCC#N)cc1F 11804136 SOZFFCAXAYITTE-UHFFFAOYSA-N 243.259 1.522 30 40 BDEB N#Cc1ccc(N2CCS(=O)CC2)c(F)c1 49692825 SHBDALBYLXLXKI-UHFFFAOYSA-N 238.287 1.266 30 40 BDEB N=C1NNC(=N)C1=NNc1cccc(Cl)c1 4477380 MYUZNJWOZSWDHY-UHFFFAOYSA-N 236.666 1.170 30 40 BDEB C#CCNC(=O)CN1CCC[C@H](C(F)(F)F)C1 96797749 HMNSOLROOOVFKR-VIFPVBQESA-N 248.248 1.010 30 40 BDEB C#CCCOC(=O)c1ccnc(N(C)C)c1 97141479 ZBZVWMGCIGOJOT-UHFFFAOYSA-N 218.256 1.328 30 40 BDEB N#CCSc1ccnc(SCC#N)n1 35655328 QPMLOJYJZZBYSU-UHFFFAOYSA-N 222.298 1.708 30 40 BDEB C/N=C(\NC(=S)NC)c1ccccc1 32634075 ANPACLSOMKATFA-UHFFFAOYSA-N 207.302 1.157 30 40 BDEB O=S(=O)(OCCF)c1ccccc1 35784631 LNNVWTSPIDJUCQ-UHFFFAOYSA-N 204.222 1.361 30 40 BDEB CNC(=NCCO[C@@H]1CCCC[C@@H]1C)NC 195522486 KQPLZTOZDQSGTD-WDEREUQCSA-N 227.352 1.377 30 40 BDEB CC[C@H](/C(=N/O)C(C)(C)C)S(C)(=O)=O 96524584 KDUHBKIBKIGATK-JAGWFPCYSA-N 221.322 1.686 30 40 BDEB C/C=N/N(Cc1ccccc1)C(=S)NC 144193995 FOEYQOFCACPSBG-QLKAYGNNSA-N 221.329 1.999 30 40 BDEB N#CCN(Cc1ccccc1)[C@@H](CO)C1CC1 95437981 NDOQWEPNFUQNDM-AWEZNQCLSA-N 230.311 1.783 30 40 BDEB CCc1c(C)nc(SC)n(CC#N)c1=O 554460 UJAGBDWMJNIOBH-UHFFFAOYSA-N 223.301 1.360 30 40 BDEB C=C(Br)CN[C@@](C)(CC)C(N)=O 95432242 GEVVYTLWBSBGAP-QMMMGPOBSA-N 235.125 1.139 30 40 BDEB NC(N)=N/N=C\c1c(O)ccc2ccccc12 6112778 DCIDDLVSNSCTHE-CHHVJCJISA-N 228.255 1.153 30 40 BDEB Clc1ccccc1/C=N\n1cncn1 6222278 GXMOCRBMBNUNGJ-XGICHPGQSA-N 206.636 1.814 30 40 BDEB N#Cc1ccc(N[C@H]2CCCNC2)nc1 70950568 JMCSKUHNTGBAES-JTQLQIEISA-N 202.261 1.117 30 40 BDEB CCc1c(C)c(SC)n(C)c(=O)c1C#N 1575173 SJFAENFIOPFCMR-UHFFFAOYSA-N 222.313 1.850 30 40 BDEB C=CCOC(=O)[C@@H](C)OC(=O)OCC 1599035 CCIWCZPUXJKPHA-SSDOTTSWSA-N 202.206 1.277 30 40 BDEB CC(C)(C)OC(=O)NC1(/C(N)=N/O)CCC1 57217702 NJCTYVNAPFQCMS-UHFFFAOYSA-N 229.280 1.180 30 40 BDEB in-vitro Cn1nccc1/C=C/C(=O)c1cccnc1 45110459 DNMIFFJXFKDGRN-SNAWJCMRSA-N 213.240 1.711 30 40 BDEB Cc1cc(C)n2nc(S[C@H](C)C#N)nc2n1 3467108 JIXJIFSDGXLRLD-MRVPVSSYSA-N 233.300 1.745 30 40 BDEB C#CC[N+]1(CC#Cc2ccccc2)CCOCC1 4266943 SIWUCBKVSCNFKW-UHFFFAOYSA-N 240.326 1.518 30 40 BDEB COc1ccc(S(=O)(=O)CC#N)cc1OC 19942672 TTZUQGIWZKRLNK-UHFFFAOYSA-N 241.268 1.001 30 40 BDEB C/C(=N\[C@H](C)CN)c1cc2ccccc2oc1=O 68601484 WIPQPVVKYRRTJB-PQDUMBNFSA-N 244.294 1.949 30 40 BDEB C#CCn1c(=O)ccc2cc(F)ccc21 77008256 ZYAUJAGSGNSVPG-UHFFFAOYSA-N 201.200 1.774 30 40 BDEB C#CCO[C@H](C(=O)OC)c1cccc(F)c1 96511263 VOZGEJLQEMBDOH-NSHDSACASA-N 222.215 1.690 30 40 BDEB C=C[C@@H]1OCC[C@H]1NC(=O)c1ccncc1CC 331350365 YICVIMLZLUULPH-OLZOCXBDSA-N 246.310 1.717 30 40 BDEB C=CCCC(=O)NC[C@](C)(O)CSC 77104920 CYAZAUJRVNHSNC-JTQLQIEISA-N 217.334 1.183 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2c1ccc2nncn2n1 664575303 GSLHBPCWCNITDU-PHIMTYICSA-N 241.298 1.812 30 40 BDEB N=C1NC(=O)/C(=N\Nc2ccccc2)S1 4293291 UEONZKCQYHQOJJ-MDWZMJQESA-N 220.257 1.210 30 40 BDEB C=C(C)C(=O)N1CC[C@@H]2C[C@]21C(=O)N1CCCC1 2056224968 LGYVITJJRDHCQG-BXUZGUMPSA-N 248.326 1.176 30 40 BDEB C/C(=N\NC(=S)N(C)C)c1ccccn1 17122723 ZMZIYBQONAEPNV-XYOKQWHBSA-N 222.317 1.242 30 40 BDEB CCOc1nc(C#N)nc(N2CCCCC2)n1 141475 NDVFBWWXDABNKV-UHFFFAOYSA-N 233.275 1.132 30 40 BDEB aggregator CC(C)CN/C(N)=N/Cc1ccc2c(c1)OCO2 61675287 GYLYHXLJBRHGMM-UHFFFAOYSA-N 249.314 1.476 30 40 BDEB N#Cc1snc2sc(=O)sc12 1617094 QLIXTKDDQAMPPH-UHFFFAOYSA-N 200.269 1.651 30 40 BDEB C[C@H](NC(=O)c1cccc(C#N)c1)[C@H]1CCCO1 27853750 SELWMBICMPCJBL-GXFFZTMASA-N 244.294 1.856 30 40 BDEB O=S1(=O)CC[C@@H](/N=C/c2cccc(F)c2)C1 16742196 WKEXDUYHORFISA-ZTFCMROMSA-N 241.287 1.432 30 40 BDEB CCc1ccccc1CN/C(=N\C)NC 77965310 RQQMJHWARBUTAP-UHFFFAOYSA-N 205.305 1.544 30 40 BDEB CC(=O)C1=C(Nc2ccccc2)SC(=O)C1=O 17043089 GUPVMCRGUIXRMC-UHFFFAOYSA-N 247.275 1.742 30 40 BDEB Cc1ccc(C(=O)C[N+]2(C)CCOCC2)cc1 1667435 ZUAVGBVSPLGGNX-UHFFFAOYSA-N 234.319 1.655 30 40 BDEB O=C(O)[C@@H](C(Cl)=C(Cl)Cl)[N+](=O)[O-] 3122192 QSJYGHMBSMVVJR-UWTATZPHSA-N 234.422 1.602 30 40 BDEB C=CCNC(=O)CN1CCCCCCC1=O 44948767 JHSBPICVZRZSSD-UHFFFAOYSA-N 224.304 1.081 30 40 BDEB C[C@@H](C#N)S(=O)(=O)N(C)Cc1ccccc1 88475143 UWDQNRJXTSOFDO-JTQLQIEISA-N 238.312 1.360 30 40 BDEB COc1c(N)cc(C#N)cc1CN(C)C 225723045 XRIIPXXCDLWEBI-UHFFFAOYSA-N 205.261 1.211 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1cccc(F)c1 225667383 BKLOZBLSQNNRAM-GMTAPVOTSA-N 242.271 1.151 30 40 BDEB C=CCn1nc(CC(C)C)c(C#N)c1N 225836758 SKVCWQBHBWNNGS-UHFFFAOYSA-N 204.277 1.721 30 40 BDEB CCOC(=O)c1ccc(C#CC(C)(C)O)nc1 95887328 AEZORZSOQHRYBE-UHFFFAOYSA-N 233.267 1.381 30 40 BDEB C=C(C)C(=O)OCCCP(=O)(OC)OC 165320921 DWTZLSYBSCKKQK-UHFFFAOYSA-N 236.204 1.982 30 40 BDEB C=CCO[C@H]1CCN(C(=O)c2cncc(O)c2)C1 96502619 QFDKRDFSEXBOLG-LBPRGKRZSA-N 248.282 1.204 30 40 BDEB COc1ccccc1/C=C/C=N/NC(N)=S 16228319 NCFPSRLNCFWOIW-HDZFOZLDSA-N 235.312 1.527 30 40 BDEB C=C(C)c1ccc(/C=N/NC(N)=S)cc1 5426914 WVEJXSKZVRSQMO-NTUHNPAUSA-N 219.313 1.887 30 40 BDEB C#CCN(Cc1ccc(C(=O)NC)cc1)C1CC1 40496359 HABLLYYMIUOBPZ-UHFFFAOYSA-N 242.322 1.644 30 40 BDEB COC1=CC(=O)[C@H]2CC=CC[C@@]2(C)C1=O 1561827 FLVFMJBTFNVFHK-PRHODGIISA-N 206.241 1.641 30 40 BDEB CC(=O)C1=C(C)NC(=N)N[C@@H]1c1ccccc1 6395286 GFBIRFMQOAPZGF-GFCCVEGCSA-N 229.283 1.718 30 40 BDEB N#Cc1c(N)nc(N)nc1OCc1ccccc1 12539010 JMHJQIBLTZJFTD-UHFFFAOYSA-N 241.254 1.092 30 40 BDEB C=CCN1CCN(CCOCC)[C@H](C)C1 106776988 SEFIOYYEWBCVGS-GFCCVEGCSA-N 212.337 1.215 30 40 BDEB N/N=C/C(=O)c1ccc(Br)cc1 100989375 XSXZMRCWPWRKRX-VZUCSPMQSA-N 227.061 1.576 30 40 BDEB C#CCOC(=O)c1cc(F)c(C)c([N+](=O)[O-])c1 72272983 QHLDGIRCWAISBU-UHFFFAOYSA-N 237.186 1.832 30 40 BDEB CN(C(=O)Cc1ccc(O)cc1)C1(C#N)CCC1 96474887 VQPWKHHMVJNVLN-UHFFFAOYSA-N 244.294 1.839 30 40 BDEB CN(C)c1ccc([C@@H](C#N)N2CCOCC2)cc1 19934478 OICMDAXIOQFNQP-CQSZACIVSA-N 245.326 1.649 30 40 BDEB C#CCCOC(=O)c1cccc(Cl)n1 95461503 ICWWYRLBNPMJQF-UHFFFAOYSA-N 209.632 1.915 30 40 BDEB CCc1n[nH]c(=O)n1/N=C\c1ccc(C)cc1 31870776 VEOAWUOCQUFUTB-JYRVWZFOSA-N 230.271 1.324 30 40 BDEB COc1ccccc1/C=C/C(=O)[C@@H]1COCN1 38187203 BAVZROYHOCSCFZ-MLRMMBSGSA-N 233.267 1.223 30 40 BDEB N/C(Cc1nc(-c2ccc(O)cc2)cs1)=N\O 84847019 KCQAPKIMUQSGBV-UHFFFAOYSA-N 249.295 1.805 30 40 BDEB C=C[C@H](CC)OC(=O)c1ccc(C(N)=O)cc1 195550529 DFCWTOFALXQNBP-LLVKDONJSA-N 233.267 1.907 30 40 BDEB C=C1CCCN(C(=O)NC2CCOCC2)C1 575607326 ZZAYVCDMFMMHTM-UHFFFAOYSA-N 224.304 1.527 30 40 BDEB N#Cc1ccccc1Cn1ccsc1=N 584905941 IXUOLAIGUNQEAD-UHFFFAOYSA-N 215.281 1.949 30 40 BDEB COC(=O)c1cc(=O)nc(NN=C(C)C)s1 5707087 WQCHMWOKFCZHRW-UHFFFAOYSA-N 241.272 1.098 30 40 BDEB COc1ccc(Cl)cc1C(=O)NO 19510744 RKIMMYMCCBNHBJ-UHFFFAOYSA-N 201.609 1.468 30 40 BDEB COc1ccc(/C=C\C(C)=N\NC(N)=S)cc1 5519335 LHHIWFIZRSMHOO-PJPNQUCHSA-N 249.339 1.918 30 40 BDEB C[C@@H](O)C/N=C(/S)Nc1ccccc1 13544263 PPGYUMGMHBORBV-MRVPVSSYSA-N 210.302 1.765 30 40 BDEB C=CCN1Cc2c(OC)ccc(OC)c2[C@H](O)C1 40474026 KSQUQNIHYOGMRU-LLVKDONJSA-N 249.310 1.739 30 40 BDEB O=C1C=CN(C(=O)Oc2ccccc2)CC1 367503 OYRIHLXFAFGKJM-UHFFFAOYSA-N 217.224 1.974 30 40 BDEB C#CCCN1CCN(C(=O)C2[C@H]3CCC[C@H]23)CC1 102341121 UHRQCQCYMXKZGT-STQMWFEESA-N 246.354 1.200 30 40 BDEB CC(C)[C@H](C#N)NS(=O)(=O)c1cccs1 57534589 DFXJDKSWXIVMAG-QMMMGPOBSA-N 244.341 1.575 30 40 BDEB N#Cc1cccc(C(=O)N2CC[C@@H](C(=O)O)C2)c1 62117446 QYFTYPSWBWMUPY-LLVKDONJSA-N 244.250 1.105 30 40 BDEB CCC[C@H]1N/C(=N/C#N)NC(C)=C1C(C)=O 107554540 ZTBUDMSDJDOLAO-SECBINFHSA-N 220.276 1.048 30 40 BDEB Cn1cc(NC(=O)c2cccc(C#N)c2)cn1 25305320 MBZRLQZPBDERTC-UHFFFAOYSA-N 226.239 1.544 30 40 BDEB N/C(=N\C(=O)C(F)(F)F)c1ccccc1 5515125 KHLXOPISKWHDND-UHFFFAOYSA-N 216.162 1.481 30 40 BDEB CN(CC#N)CCC(=O)Nc1ccccc1 69816993 AZPAYLNTUZUJRA-UHFFFAOYSA-N 217.272 1.471 30 40 BDEB C=CCNC(=O)[C@H](C#N)C(=O)C1C(C)(C)C1(C)C 80256784 CHJLBAJHBDFGPJ-SECBINFHSA-N 248.326 1.680 30 40 BDEB C[C@H](CNc1ncccc1C#N)C(=O)O 54334764 PITORUBQEJZBFV-SSDOTTSWSA-N 205.217 1.086 30 40 BDEB C=CCCC(=O)NC[C@H](C(=O)O)c1ccccc1 61609003 KKHYSZFOAHJKAC-LBPRGKRZSA-N 247.294 1.937 30 40 BDEB CN(C)/C=C/C(=O)c1ccc(C#N)cc1 142422 RTKLFQXFDKPHSN-BQYQJAHWSA-N 200.241 1.816 30 40 BDEB C/C(CC(=O)c1ccccc1)=N\n1cnnc1 18189354 XSVXHEAVHXRBDW-XNTDXEJSSA-N 228.255 1.775 30 40 BDEB C=CCN/C(=N/C)NCC1(C2CC2)CC1 157798710 GGGQQCVGDSTQKB-UHFFFAOYSA-N 207.321 1.528 30 40 BDEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)C1(F)CC1 1565549820 FNKZJGCIEZOINU-WDEREUQCSA-N 238.306 1.350 30 40 BDEB CCNC(=S)NNc1nc(C)cc(C)c1C#N 140976 MNFOOKDTHZCQNL-UHFFFAOYSA-N 249.343 1.381 30 40 BDEB O=C[C@@H]1C(=O)Nc2cc(Br)ccc21 100476417 KOINVBRHPOLJCG-ZETCQYMHSA-N 240.056 1.684 30 40 BDEB C=CCN(CCO)c1cc(C)c([N+](=O)[O-])cn1 78967083 XMNCGGUVNGBQMB-UHFFFAOYSA-N 237.259 1.283 30 40 BDEB CCOCC(=O)Nc1ccccc1C#N 2191133 WCIHSCLEAAJWQW-UHFFFAOYSA-N 204.229 1.533 30 40 BDEB N#CCc1ccc(-n2cnc(C#N)c2N)cc1 1394233 JLBDPHBKEXPZQW-UHFFFAOYSA-N 223.239 1.392 30 40 BDEB COC(=O)CCC(=O)COc1ccccc1C#N 2201688 IEULKCAYTBBXJY-UHFFFAOYSA-N 247.250 1.459 30 40 BDEB biogenic CC(C)NC(=O)COC(=O)c1ccc(C#N)cc1 3316352 STXXDGOHTUVVJJ-UHFFFAOYSA-N 246.266 1.240 30 40 BDEB CC[C@]1(C)NC(=O)N(/N=C/c2ccccc2)C1=O 3527539 FBQFDGYGQPRGOV-FYQHACEVSA-N 245.282 1.741 30 40 BDEB O=C(O)CC/C(Cc1ccccc1)=N\O 4898998 XRSXRIKTJGFWQW-ZRDIBKRKSA-N 207.229 1.924 30 40 BDEB Cc1cc(F)cc(C(=O)N2CCOC[C@@H]2C#N)c1 96449688 IGMJBWMBPRBSHY-LBPRGKRZSA-N 248.257 1.499 30 40 BDEB C[C@@H](C#N)N1CCC(NC2CCCC2)CC1 97086120 FCSKWCJFLGNNKV-NSHDSACASA-N 221.348 1.895 30 40 BDEB C#CCN1CCC(C(=O)Nc2cc(C)n[nH]2)CC1 89568631 LBUCEHPVQUZAGH-UHFFFAOYSA-N 246.314 1.002 30 40 BDEB C#CCNS(=O)(=O)c1ccc(C(C)C)cc1 32514067 FSRKPXPNOVYGEZ-UHFFFAOYSA-N 237.324 1.722 30 40 BDEB N#Cc1cc(O)c(O)c(Br)c1 225720604 XDDZGFVFCNKJLT-UHFFFAOYSA-N 214.018 1.732 30 40 BDEB COc1ccc([C@@H]2CNC[C@@H]2C#N)cc1 260030102 ZCTPTWWEYPDCGE-JQWIXIFHSA-N 202.257 1.522 30 40 BDEB COc1ccccc1OCCNC(=O)CC#N 59484712 FXENMMYTKHRIIB-UHFFFAOYSA-N 234.255 1.104 30 40 BDEB N#CCC(=O)NCCc1ccc(Cl)cc1 42396611 DCMOVOMRIIJXOD-UHFFFAOYSA-N 222.675 1.912 30 40 BDEB in-vitro [N-]=[N+]=Nc1ccccc1-c1nc(N)nc(N)n1 16926780 CACOAJDJVPRPRX-UHFFFAOYSA-N 228.219 1.645 30 40 BDEB CCc1nnc(N/N=C/c2ccccc2F)n1N 4016286 DGHXNZQGSIGCPJ-VGOFMYFVSA-N 248.265 1.139 30 40 BDEB CC[C@H](C)NC(=O)c1ccc(C#N)c(C)n1 32815579 ZHRHANQEXRPVGF-QMMMGPOBSA-N 217.272 1.790 30 40 BDEB N#Cc1cccnc1N[C@@H]1CCN2CCCC[C@H]12 47272593 WVPQGAVZZACZFW-CHWSQXEVSA-N 242.326 1.992 30 40 BDEB N=C(NN)C(F)(F)C(F)(F)C(F)(F)F 4742733 BABBVHCTEIQUCJ-UHFFFAOYSA-N 227.083 1.260 30 40 BDEB COc1ccc(OC)c([C@H](/C=N/O)OC)c1 104190143 SOOFYWAERRTYCE-WBOGTDJTSA-N 225.244 1.851 30 40 BDEB N#Cc1ncn(C[C@H]2CCCCO2)c1C#N 97232545 LIXWDWPQAPSGOA-SECBINFHSA-N 216.244 1.196 30 40 BDEB CCO/C=N/S(=O)(=O)c1ccccc1 8037205 BDKZTFIMIAMXCF-CSKARUKUSA-N 213.258 1.440 30 40 BDEB COC1=C[C@@H](/C=N/O)[C@@](Cl)(OC)C=C1 307734943 PTRFXBFONBCLFF-AZIKSDGPSA-N 217.652 1.744 30 40 BDEB C#CCNC(=O)[C@H]1Cc2ccc(C)cc2S1 32879875 RHNKGMMFRDPWLN-GFCCVEGCSA-N 231.320 1.761 30 40 BDEB N#Cc1c(Cl)nc(N)nc1C(F)(F)F 169799395 CWSRLVLXBBKAFU-UHFFFAOYSA-N 222.557 1.603 30 40 BDEB C=CCSCCC1CS(=O)(=O)C1 336634662 CUNRCPAGAHUTAT-UHFFFAOYSA-N 206.332 1.340 30 40 BDEB C#CCNC(=O)c1coc(Br)c1 12977876 GHYSUTKROUJJFV-UHFFFAOYSA-N 228.045 1.405 30 40 BDEB COC(=O)c1cc(C#N)c(N2CCCC2)nc1C 20218914 QHSHKEZDIUPGFA-UHFFFAOYSA-N 245.282 1.649 30 40 BDEB CCN(CC)[C@@H]1C(=O)N[C@H]1C#Cc1ccccc1 1651621 CNJGEBDMMZACBG-KBPBESRZSA-N 242.322 1.247 30 40 BDEB N#CCN(C#N)c1nccc(-c2ccccc2)n1 72467796 ISHJYBWSWXHFCB-UHFFFAOYSA-N 235.250 1.955 30 40 BDEB N#Cc1cccc(NC(=O)N2CCOCC2)c1 6926121 NIECCXDDCDXDCH-UHFFFAOYSA-N 231.255 1.422 30 40 BDEB C[C@@H](NC(=O)[C@H]1CCCN1)c1cccc(C#N)c1 72542866 GANNZYYVIAHRFI-ZWNOBZJWSA-N 243.310 1.487 30 40 BDEB CCOc1ccccc1OCCN(C)CC#N 88401874 DFNPMWXPOLKRAZ-UHFFFAOYSA-N 234.299 1.919 30 40 BDEB C=C(Cl)CSc1nnc(CCOC)n1N 79107335 AWALDBKZOFOUEG-UHFFFAOYSA-N 248.739 1.025 30 40 BDEB C=CCNC(=O)C(=O)NC[C@@H](C)c1ccccc1 408707504 JXJNNJJHVYBTPW-LLVKDONJSA-N 246.310 1.209 30 40 BDEB C[C@H]1CO[C@H](C)CN1C(=O)c1ccc(C#N)cc1 32797038 VBYWURNAZSFQKJ-WDEREUQCSA-N 244.294 1.808 30 40 BDEB C[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)CC(C)(C)C 84686926 WGBZBDVVWOWUEV-SFYZADRCSA-N 233.333 1.975 30 40 BDEB COC(=O)[C@@H](C#N)c1ccccc1OC 49813012 HAOKNAQJXDIMBW-VIFPVBQESA-N 205.213 1.475 30 40 BDEB CCNC(=NC[C@H](OC)c1ccccc1)NCC 252499861 SGYMSLAYRVQOII-ZDUSSCGKSA-N 249.358 1.949 30 40 BDEB N#Cc1ccc(CN2C[C@H]3C[C@H]2CN3)cc1 255983196 KJGLNJLVGKZHLI-OLZOCXBDSA-N 213.284 1.104 30 40 BDEB CS(=O)(=O)OCC(F)(F)C(F)(F)F 71779868 IYXIBHWLNKSUDR-UHFFFAOYSA-N 228.138 1.160 30 40 BDEB Cc1cc(NC(=O)N(C)C[C@@H](C)C#N)no1 48908872 DNIJZEFXQRERLO-ZETCQYMHSA-N 222.248 1.606 30 40 BDEB C=CCN(CCOC)C(=O)c1ccncc1 195580148 UNDHNFUQFLXWQC-UHFFFAOYSA-N 220.272 1.356 30 40 BDEB C/N=C(\N)SCCCCSC(=N)NC 1669497 HIUWLXBRFPVCAV-UHFFFAOYSA-N 234.394 1.332 30 40 BDEB CCCCCCCCNS(C)(=O)=O 1705831 CVBJFIDRDFRNJV-UHFFFAOYSA-N 207.339 1.896 30 40 BDEB C=CCCC1(C)N2CC3(C)CN1CC(C)(C2)C3=O 19319699 XCTAHCNNKFCMHN-UHFFFAOYSA-N 248.370 1.895 30 40 BDEB biogenic CC1(C)COCCN1C(=O)c1cccc(C#N)c1 42372082 QJDQYICUASBMLL-UHFFFAOYSA-N 244.294 1.809 30 40 BDEB SCc1nc2c3ccccc3ncn2n1 6550428 NSLYJOXYJKCNLD-UHFFFAOYSA-N 216.269 1.707 30 40 BDEB Cc1ccc(-c2nc(C#N)c(NN)o2)cc1 1462103 CGHJPELAXWOKMA-UHFFFAOYSA-N 214.228 1.807 30 40 BDEB N#CCNC(=O)CCSc1ccccc1 59244592 QMWDSKASXMODRJ-UHFFFAOYSA-N 220.297 1.809 30 40 BDEB Cc1ccc(SC/C=N/NC(=N)N)cc1 4652656 VNIBYQKSNYTYHG-AWNIVKPZSA-N 222.317 1.556 30 40 BDEB CCOc1cccc([C@H]2CNC[C@H]2C#N)c1 409422672 JJBVKTIHCIBIBX-DGCLKSJQSA-N 216.284 1.912 30 40 BDEB C#C[C@H](C)OC(=O)c1cc(OC)ccc1[N+](=O)[O-] 96442432 NKVVCTXJXQOHGQ-QMMMGPOBSA-N 249.222 1.782 30 40 BDEB N#CCCn1cc(I)cn1 70677606 YNGBCRLJTWJRIV-UHFFFAOYSA-N 247.039 1.401 30 40 BDEB COC(=O)[C@H]1O[C@@]1(C)c1cccc(OC)c1 84324286 VXYMGURRBMZDTQ-PWSUYJOCSA-N 222.240 1.482 30 40 BDEB CCNC(=NCCc1ccc(C)nc1)NCC 97212468 PKAZSNIATSNRBA-UHFFFAOYSA-N 234.347 1.508 30 40 BDEB N#Cc1ccc(N2CCCNC2=O)cc1 93965219 KOHLNECAEDCZHU-UHFFFAOYSA-N 201.229 1.478 30 40 BDEB COc1cc(C#N)ccc1OC(=O)[C@H]1CCCO1 60388010 RMPFTIRTOPMEHO-LLVKDONJSA-N 247.250 1.651 30 40 BDEB C[n+]1ccccc1/C=N\Nc1ccccc1 5119140 XNSSCHNKXVNFBD-UHFFFAOYSA-O 212.276 1.957 30 40 BDEB C[C@H]1CCCC(C)(C)[C@]1(O)C#CC(=O)O 5742865 CLECYQRDJATPOF-CABZTGNLSA-N 210.273 1.652 30 40 BDEB C[C@]1(c2ccccc2)OC(=O)C=CC1=O 5766089 YHOYJNAKBOGOCW-GFCCVEGCSA-N 202.209 1.584 30 40 BDEB N#Cc1ccc(O[C@H]2CCCNC2)cc1 12359901 KMBKWCFPFFJUPE-LBPRGKRZSA-N 202.257 1.689 30 40 BDEB CCOc1ccc(/C=C/C=N\NC(N)=S)cc1 17285670 ZTMPMFGKXFXYJD-JWPZEYBRSA-N 249.339 1.918 30 40 BDEB C=C(C)CN1CCN(c2ccccn2)CC1 89914131 SNUAWBBAGYUHRE-UHFFFAOYSA-N 217.316 1.780 30 40 BDEB CCc1ccc(-n2ncc(C#N)c2N)cc1 32012677 RQFIFEYCDWLYSF-UHFFFAOYSA-N 212.256 1.889 30 40 BDEB Cc1cc(O)c(C(=O)/C=C(\O)C(F)F)c(=O)o1 101385378 RWJWPVQJCZUWLZ-CLTKARDFSA-N 246.165 1.544 30 40 BDEB N/C(=N/C1CC1)NCc1ccc(Cl)cc1 52040613 AGNHMJBQTQMLLK-UHFFFAOYSA-N 223.707 1.907 30 40 BDEB CC[C@H](N/C(N)=N\[N+](=O)[O-])c1ccccc1 34130410 VRWKMGQQEIMNQA-VIFPVBQESA-N 222.248 1.234 30 40 BDEB Cc1cccc2sc(C)[n+](CC(=O)O)c12 4713458 YUWQZMFEADLAAS-UHFFFAOYSA-O 222.289 1.890 30 40 BDEB N#CCN(CC#N)C(=O)Cc1ccccc1Cl 57684041 JMTAXBSRQPGLLA-UHFFFAOYSA-N 247.685 1.758 30 40 BDEB C=CCN(CC1CC1)S(=O)(=O)[C@H](C#N)CC 95439846 ILEMZDXFEHRIEE-NSHDSACASA-N 242.344 1.516 30 40 BDEB CC#CCn1cc(NC(=O)C(C)(C)C)cn1 97144602 GEHCNJBONMWALI-UHFFFAOYSA-N 219.288 1.891 30 40 BDEB N/C(=N/Cc1c(F)cccc1F)NC1CC1 95966451 KHVKRKWFAKOVRF-UHFFFAOYSA-N 225.242 1.532 30 40 BDEB N#CCCNC(=O)CN(Cc1ccco1)C1CC1 43773823 OFQULTWYXLDIPX-UHFFFAOYSA-N 247.298 1.274 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@@H]1O[C@H]12 1535641599 ILMOZNJZHIYVRD-XGEHTFHBSA-N 211.261 1.393 30 40 BDEB N#Cc1cc(C=O)ccc1OC[C@@H]1CCCO1 236414990 LTBMTZLPGMXNLM-LBPRGKRZSA-N 231.251 1.929 30 40 BDEB CC/N=C(\NCC)NCc1nccs1 69656104 HNGNKSBHFNAODD-UHFFFAOYSA-N 212.322 1.218 30 40 BDEB C=CCN(C)C[C@H]1COc2ccccc2O1 44871189 NKZWUXOLTUCZIR-NSHDSACASA-N 219.284 1.944 30 40 BDEB C=CCN(C1CC1)S(=O)(=O)N(CC)CC 95459011 UWALNFHUBXZNGR-UHFFFAOYSA-N 232.349 1.223 30 40 BDEB CNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1 172074 BCMJNCNDGZYDIW-IZZDOVSWSA-N 238.272 1.023 30 40 BDEB COc1cccc([C@@H]2OC(=O)C(O)=C2C(C)=O)c1 18126471 ITWUJJIBGPNMDD-LBPRGKRZSA-N 248.234 1.694 30 40 BDEB N#Cc1ccc2c(C#N)c(=S)[nH]c(N)c2c1N 5677742 LNYPWILMUBFWMI-UHFFFAOYSA-N 241.279 1.805 30 40 BDEB C[C@H]1CN(C)[C@H](C)C/C1=N/CCCN(C)C 16051279 WXBSYPBNTYUKFU-HBAOTYDUSA-N 225.380 1.739 30 40 BDEB N#C[C@H](c1cccs1)N1CCNCC1 19933886 FCDRHDKGKBAGPP-SECBINFHSA-N 207.302 1.218 30 40 BDEB C=C(C)CN1CCN(Cc2nccn2CC)CC1 69415325 ZSPVZNNOPBFCTH-UHFFFAOYSA-N 248.374 1.597 30 40 BDEB N#Cc1ccc(N2CCCC2=O)cc1[N+](=O)[O-] 199761464 WNYNDFJFHUWXJY-UHFFFAOYSA-N 231.211 1.593 30 40 BDEB N#Cc1ccc(NCCCN2CCOCC2)nc1 37389215 HMYYTAVQZIQEEF-UHFFFAOYSA-N 246.314 1.087 30 40 BDEB COc1cccc(/C=C/C(C)=N\NC(N)=S)c1 6374084 YGLNVPHCJKFYDW-XQZMZFSGSA-N 249.339 1.918 30 40 BDEB CCc1nnc(S)n1/N=C/c1ccc[nH]1 6343544 ORKNRKWRDIUMJA-IZZDOVSWSA-N 221.289 1.340 30 40 BDEB COc1ccc(NC(=O)ON(C)C)cc1 1737122 OYPMKFCDWRQKOU-UHFFFAOYSA-N 210.233 1.720 30 40 BDEB CCN(C)C1=CC(=O)c2ccccc2[C@@H](O)N1C 2108063 XWEJVEYSIKIMFW-CQSZACIVSA-N 246.310 1.599 30 40 BDEB biogenic CC1=CC[C@@H](/C(C)=N\NS(C)(=O)=O)CC1 23549887 TVGDZNNXUAEJQB-QLWWJYNRSA-N 230.333 1.658 30 40 BDEB C=CCNC(=S)NCc1c(C)nn(C)c1C 13772324 SBTVQXATKLSMDN-UHFFFAOYSA-N 238.360 1.187 30 40 BDEB Cn1c(SCC#N)nnc1-c1ccco1 4924517 RKJUKRBEENONIN-UHFFFAOYSA-N 220.257 1.691 30 40 BDEB CC#CCN1CCCC[C@@H]1c1nc[nH]n1 97055833 NUUDCICYPKCACU-SNVBAGLBSA-N 204.277 1.355 30 40 BDEB CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H]1CO1 39093967 XEANBMDEHAYTRY-BDAKNGLRSA-N 215.293 1.935 30 40 BDEB CC#CCOC(=O)c1ccc(C)nc1OCC 225391513 AOCRPESXNUTKOK-UHFFFAOYSA-N 233.267 1.969 30 40 BDEB C[C@@H]1CCCN(CCN=C(N(C)C)N(C)C)C1 252501471 UFLYPNPEYOMWQA-GFCCVEGCSA-N 240.395 1.198 30 40 BDEB C=C(C)C(=O)OCCOCC(F)(F)F 169075536 MVXTVYKDJDPNAF-UHFFFAOYSA-N 212.167 1.685 30 40 BDEB N#Cc1ccc(NC(=O)CCn2ccnc2)cc1 19847092 VFSXXLDQGYHZBF-UHFFFAOYSA-N 240.266 1.784 30 40 BDEB CCCCCCC[C@@H](NC(C)=O)C(=O)O 2042198 AKNYOKYZDYHBIY-SNVBAGLBSA-N 215.293 1.936 30 40 BDEB C#CCNS(=O)(=O)c1ccc(CCC)cc1 41634935 WXGNRDHUKLUDDZ-UHFFFAOYSA-N 237.324 1.551 30 40 BDEB N#Cc1cc2cc([N+](=O)[O-])ccc2oc1=O 265425 MXTJNGBPCMTVJI-UHFFFAOYSA-N 216.152 1.573 30 40 BDEB CN(C)C[C@H]1CCC[C@H](CN(C)C)C1=NO 4791864 IHSMVZZFRAARSH-GHMZBOCLSA-N 227.352 1.356 30 40 BDEB CN(CCC#N)C(=O)c1ccc(Cl)o1 58306189 QMBJFTYMIPMKQB-UHFFFAOYSA-N 212.636 1.919 30 40 BDEB C#CCNC(=O)N[C@H]1CCO[C@@H]1c1ccccc1 83018727 CODDXZJQJWGDGZ-QWHCGFSZSA-N 244.294 1.449 30 40 BDEB CCOCCN1CCN(CCCCC#N)CC1 71864735 DFEJMUGEBCYYCO-UHFFFAOYSA-N 239.363 1.334 30 40 BDEB CN(C)C(=NCCOCc1ccccc1)N(C)C 97011042 GHTREHDYNYIYSA-UHFFFAOYSA-N 249.358 1.682 30 40 BDEB CNC(=NCCCCOc1ccc(C)cc1)NC 72280347 LWWBRLMZTGJRGG-UHFFFAOYSA-N 249.358 1.949 30 40 BDEB CSc1ccc(/C=N\Nc2nncn2N)cc1 32124951 PYINOPZCOIHBMD-SDQBBNPISA-N 248.315 1.160 30 40 BDEB C=CCn1nnc2ccc(C(=O)O)cc21 218255430 AMCNAKJCSKVCKQ-UHFFFAOYSA-N 203.201 1.316 30 40 BDEB C=CCNC(=O)c1ccc(N(C)C)nc1 28844598 AEDDLVSMPKRAAD-UHFFFAOYSA-N 205.261 1.063 30 40 BDEB CCCCCn1nc(COC)c(C#N)c1N 225835981 JFGJGSZQROHSRS-UHFFFAOYSA-N 222.292 1.674 30 40 BDEB CCC/N=C(\N)Nc1ccc([N+](=O)[O-])cn1 225233214 LHOSKKFHMOHXIB-UHFFFAOYSA-N 223.236 1.126 30 40 BDEB COc1ccc(OC)c(C#CC[C@H](C)O)c1 95632978 MASSBPJRYJCNDA-JTQLQIEISA-N 220.268 1.826 30 40 BDEB C#CCOc1ccc(N(C)CCOC)cc1 69973437 IANNSRAJMPOFBF-UHFFFAOYSA-N 219.284 1.781 30 40 BDEB N#Cc1ccc(OC[C@H](O)Cn2ccnc2)cc1 23387412 HOSFVHHXIRYQKC-GFCCVEGCSA-N 243.266 1.195 30 40 BDEB COC1=C/C(=C2/C=CC(=O)C(OC)=C2)C=CC1=O 100258651 KHAKOFDNBUKQEB-KTKRTIGZSA-N 244.246 1.621 30 40 BDEB c1ccc([C@@H]2OC[C@@H]3OC[C@H]4O[C@@H]4[C@@H]3O2)cc1 105430984 BYKNJRIVJRIKQC-CKIKVBCHSA-N 234.251 1.267 30 40 BDEB COc1cc(C(C)=O)ccc1OC[C@@H]1CO1 4200184 SEIIAIINWYFXFL-JTQLQIEISA-N 222.240 1.675 30 40 BDEB in-vitro Cc1cccc(C(=O)n2ncc(C#N)c2N)c1C 71890355 GFWLPRZVGLASMZ-UHFFFAOYSA-N 240.266 1.642 30 40 BDEB C=C(C)CSc1n[nH]c(=O)n1C1CC1 8213153 VXONIFNCWQKHRJ-UHFFFAOYSA-N 211.290 1.575 30 40 BDEB N#CCN1CCC[C@H](N2CCCCCC2)C1 69873525 STRKKPCDOCZNNH-ZDUSSCGKSA-N 221.348 1.850 30 40 BDEB Cc1cc(/C=N/OCC(=O)O)c(C)n1C 68892560 UJHNHPVXMADHDO-VZUCSPMQSA-N 210.233 1.077 30 40 BDEB N#Cc1cccc2c(CC(=O)O)coc12 536950089 KXXQAXXTHCQAAY-UHFFFAOYSA-N 201.181 1.932 30 40 BDEB CC[C@@H](CC#N)OC(=O)c1cnn(C)c1 187939495 FDCFYFVFWWYYRE-VIFPVBQESA-N 207.233 1.269 30 40 BDEB N#C[C@@H]1CC(c2cc(F)cc(F)c2)=NO1 217838285 YTMJVHJEKUWCMU-VIFPVBQESA-N 208.167 1.981 30 40 BDEB C#C[C@]1(O)C[C@H](c2ccccc2)N(C)C[C@]1(C)O 34118364 CCFDMNFFOBENMZ-ILXRZTDVSA-N 245.322 1.179 30 40 BDEB Cc1cccc2c1N(C)C(=O)[C@@H]2CC#N 218747554 LKKNHDVUJCIQBF-SNVBAGLBSA-N 200.241 1.969 30 40 BDEB COC(Cc1c(C#N)cccc1[N+](=O)[O-])OC 82170003 UBHSUJDSUZWYNU-UHFFFAOYSA-N 236.227 1.628 30 40 BDEB CCCn1c(C#N)cc(N)c1N1CCN(C)CC1 225868955 JLQPSDVJGWRPMF-UHFFFAOYSA-N 247.346 1.104 30 40 BDEB CC#CCCOC(=O)c1cn(C(C)(C)C)nn1 195580167 CQOSFGJJDGCFPV-UHFFFAOYSA-N 235.287 1.603 30 40 BDEB CNC(=O)c1ccc(N[C@@H]2CC[C@@H]2C#N)cc1F 1344282147 DNNNUFWHWLGSDK-PRHODGIISA-N 247.273 1.899 30 40 BDEB CC(=O)/N=C(\N)Nc1nc2cc(C)ccc2o1 13124197 FJXIFRYGOHHBGT-UHFFFAOYSA-N 232.243 1.409 30 40 BDEB N#CC1(C(=O)NCCc2ccccc2)CC1 156824543 FBXBDPADCOMXND-UHFFFAOYSA-N 214.268 1.649 30 40 BDEB N#Cc1ccnc(S[C@H]2CCOC2=O)c1 78753912 JHPKLWFHIPWOSI-QMMMGPOBSA-N 220.253 1.361 30 40 BDEB C[C@@H]1CN([C@H](C#N)c2cccc(O)c2)CCO1 106540628 VZVQHRHGAJVVOP-ZWNOBZJWSA-N 232.283 1.678 30 40 BDEB C=CCN1C(=O)C(=O)N(c2ccccc2)C1=S 2122830 GFLGVYUPPHTTLF-UHFFFAOYSA-N 246.291 1.333 30 40 BDEB CC1CCN(c2ccc(/C(N)=N\O)cn2)CC1 19489057 PJJGMBPLHMEWEK-UHFFFAOYSA-N 234.303 1.412 30 40 BDEB Cc1ccc(Nc2ncc(C#N)c(N)n2)cc1 19796928 BWXNCCNUQUACHM-UHFFFAOYSA-N 225.255 1.983 30 40 BDEB Cc1ccsc1/C=N/Nc1nnc(C)c(=O)[nH]1 6210905 UFWNZUOXPDKLFX-VZUCSPMQSA-N 249.299 1.289 30 40 BDEB Cc1ccccc1/C=N/Nc1nc(=O)[nH]nc1C 4370236 CNJBCARQYUPWBG-NTUHNPAUSA-N 243.270 1.228 30 40 BDEB O=S1(=O)CC[C@@H](/N=C/c2ccccc2F)C1 16742192 RWHHZBDDRPUFNB-SRMXYGTFSA-N 241.287 1.432 30 40 BDEB C=C(Br)Cn1cc([N+](=O)[O-])cn1 69658751 SZFQIYDENDHDMS-UHFFFAOYSA-N 232.037 1.700 30 40 BDEB C=CCCN1CCSC[C@H]1CC(=O)OC 89400771 IMMJSZSMZSWELQ-SNVBAGLBSA-N 229.345 1.543 30 40 BDEB CO[C@H]1C(=O)N(c2ccccc2Cl)[C@H]1C=O 218281896 YXNZFJXYTCGKFV-VHSXEESVSA-N 239.658 1.269 30 40 BDEB C=CCNC(=O)N1CC[C@H](CN(C)CCC)C1 80654154 BBTPVWJNYNRFBD-GFCCVEGCSA-N 239.363 1.546 30 40 BDEB Cc1cc2c(cc1C)O[C@H](C(=O)NCC#N)C2 79860766 RUUVAXHHGVCUCZ-LBPRGKRZSA-N 230.267 1.247 30 40 BDEB O=c1scnn1CC#Cc1ccc(F)cc1 155197977 RTNXSUSQGNCJFR-UHFFFAOYSA-N 234.255 1.496 30 40 BDEB N#Cc1ccc(OCC(=O)Nc2cc[nH]n2)cc1 42414305 RWJATGAHUBZJSY-UHFFFAOYSA-N 242.238 1.299 30 40 BDEB C=CCN(CC=C)C(=O)CCN1C[C@H]1C 4916131 QOTLQJBLWKARAW-YNODCEANSA-N 208.305 1.281 30 40 BDEB CC(=O)/C(=N/O)C(=O)Nc1ccc(C)cc1C 12504646 SMGXMOJSLVDNFW-KAMYIIQDSA-N 234.255 1.661 30 40 BDEB C=CCN1C(=O)[C@@H]2CC=C(C)C[C@H]2C1=O 104394448 KJIUXRIHBJRJEP-NXEZZACHSA-N 205.257 1.514 30 40 BDEB C=CCN(CCO)C(=O)c1ncc(CC)s1 97115722 SADUWQIHAQAMLW-UHFFFAOYSA-N 240.328 1.326 30 40 BDEB N#Cc1cc([N+](=O)[O-])ccc1NCCCO 8702997 WXZWLWDWCVKNFO-UHFFFAOYSA-N 221.216 1.261 30 40 BDEB CC(=O)Nc1cccc(NC(=O)C2(C#N)CC2)c1 126251409 JCCRPIPXSPOJKM-UHFFFAOYSA-N 243.266 1.887 30 40 BDEB COc1cccc([C@]2(/C=N/O)CCOC2)c1 72233362 LYPUAQJNLBPDRG-OXBCTQFSSA-N 221.256 1.813 30 40 BDEB CCNS(=O)(=O)c1cc(Cl)ccc1C#N 37023773 MWVJKXOUWFCZSJ-UHFFFAOYSA-N 244.703 1.510 30 40 BDEB COc1ncc(C#N)cc1Br 71624890 HVBZVEOIYBWRPE-UHFFFAOYSA-N 213.034 1.724 30 40 BDEB in-vitro O=C(CCCc1ccccc1)NC[C@H]1CO1 95097080 DJBNVVWAXBSGRC-LBPRGKRZSA-N 219.284 1.524 30 40 BDEB N#C[C@@H]1CN(c2ccccc2Cl)C(=O)NC1=O 95704911 VKRIEQIOXPMOJV-SSDOTTSWSA-N 249.657 1.536 30 40 BDEB Cn1cc(Br)c(=O)c(C#N)c1 96510537 LWVBHMCXVVCDGP-UHFFFAOYSA-N 213.034 1.019 30 40 BDEB C#CCNC(=O)CN(C)c1ccc(F)c(F)c1 55021320 OGNKXMPRYFAARF-UHFFFAOYSA-N 238.237 1.150 30 40 BDEB N#CC1(c2cccc(Cl)n2)CC(=O)C1 1536198636 XXYOKVBTHUFMNM-UHFFFAOYSA-N 206.632 1.859 30 40 BDEB CN(C)[C@@H]1CCC[C@@H]1Oc1cc(C#N)ccn1 585655202 WSZVUAWSRQBVTK-NEPJUHHUSA-N 231.299 1.815 30 40 BDEB CCC#C[C@](O)(C(=O)OC)c1ccccc1 5497821 BFZNWVBVDFPLCC-CYBMUJFWSA-N 218.252 1.461 30 40 BDEB N#CCOC(=O)c1cc([N+](=O)[O-])ccc1Cl 3329923 DIJUOTYRWRNYCZ-UHFFFAOYSA-N 240.602 1.929 30 40 BDEB C[C@H](Oc1ccccc1)C(=O)NCC#N 5671398 KUIBKMLPXVIJKW-VIFPVBQESA-N 204.229 1.094 30 40 BDEB C=C(Br)CNC(=O)C(F)(F)F 1673696 YDIHAWZEBRMEBT-UHFFFAOYSA-N 231.999 1.574 30 40 BDEB C[N+]1(C)CCC[C@H](C#CC[N+]2(C)CCCC2)C1 1843148 XGESUNZYUPRXQD-OAHLLOKOSA-N 236.403 1.717 30 40 BDEB NN=C1c2ccccc2C(=O)c2ccccc21 2560405 NXAUAEWCWZJKIT-UHFFFAOYSA-N 222.247 1.942 30 40 BDEB N#Cc1ccc(N2CCCO2)c([N+](=O)[O-])c1 96011367 AIIFHVUKUNRXLU-UHFFFAOYSA-N 219.200 1.608 30 40 BDEB CN(C)c1cccc(C(=O)N(CC#N)C2CC2)c1 63448480 JRWSCTSDANNQQJ-UHFFFAOYSA-N 243.310 1.881 30 40 BDEB CC1=CC(=O)CC(C)(C)[C@]1(O)CC[C@@H](C)O 13331154 CWOFGGNDZOPNFG-MFKMUULPSA-N 226.316 1.824 30 40 BDEB biogenic Cc1ccccc1N/N=C/c1cnc(N)nc1 13957137 BRPGWVYIJKKXIL-LZYBPNLTSA-N 227.271 1.813 30 40 BDEB C/N=C(/NC)NC[C@@H](c1ccc(C)cc1)N(C)C 65502989 MAGVPUFDQKVNRD-ZDUSSCGKSA-N 248.374 1.393 30 40 BDEB CC#CCN(C)S(=O)(=O)c1ccccc1F 97144509 TZOZAMWRPWCNMZ-UHFFFAOYSA-N 241.287 1.470 30 40 BDEB N#Cc1ccc(N2CCC[C@H](C(=O)O)C2)c(F)c1 15443582 LWDBBCSJQOJONX-JTQLQIEISA-N 248.257 1.998 30 40 BDEB CCCc1ncc(/C(O)=N/S(C)(=O)=O)s1 76758350 DRSYIOCLDGWPBR-UHFFFAOYSA-N 248.329 1.360 30 40 BDEB N#CCc1cc(N2CCCC2=O)ccc1N 228955308 OBCXXSWGQWOBGV-UHFFFAOYSA-N 215.256 1.462 30 40 BDEB C#CCOC(=O)c1ccc2c(c1)NC(=O)CS2 42362539 BQPDWOWLHNPXNG-UHFFFAOYSA-N 247.275 1.521 30 40 BDEB COc1cc(C#CC[C@H](C)O)cc(OC)c1 95632003 VXHPLZYNCGDKQR-JTQLQIEISA-N 220.268 1.826 30 40 BDEB C=CCOc1cccc(/C=N/NC(N)=S)c1 59471529 AWLAWRZGNOGPHK-MDWZMJQESA-N 235.312 1.419 30 40 BDEB N#Cc1ccc(N2C[C@@H]3CCC[C@H]3C2)nn1 301948084 HUXKWXNFDLEONW-UWVGGRQHSA-N 214.272 1.585 30 40 BDEB C[C@H]1ON=C(/C(=N/O)c2ccccc2)O1 100741688 YSMUOSSHRWSSSL-UQHWUIMISA-N 206.201 1.571 30 40 BDEB biogenic C=CCN1C(=O)N/C(=C/c2ccc(C)o2)C1=O 479387 RWKSFSALKPGFKO-JXMROGBWSA-N 232.239 1.667 30 40 BDEB CC(C)NC(=O)/C(=N\O)c1ccccc1 100297374 LOFNXXPXVNERGA-RAXLEYEMSA-N 206.245 1.390 30 40 BDEB C#Cc1cccc(NC(=O)N[C@@H](C)CO)c1 58342210 IRIMAFZFFHPQCJ-VIFPVBQESA-N 218.256 1.170 30 40 BDEB N#Cc1cccnc1OC[C@@H]1CCCO1 19513206 WBFZXXOKEFBTLI-JTQLQIEISA-N 204.229 1.511 30 40 BDEB C[C@@H]1CCC[C@@]1(C#N)NC(=O)CCn1cccn1 96004684 DDVWRTOEFPXMDP-YPMHNXCESA-N 246.314 1.472 30 40 BDEB CN(C)/N=C/c1ccc(/C=N/N(C)C)cc1 5719525 WTNJKAHRXJCGPH-UTLPMFLDSA-N 218.304 1.478 30 40 BDEB N/C(Cc1c(F)cccc1Cl)=N\O 6861704 CMBQTCSOPKKWEX-UHFFFAOYSA-N 202.616 1.768 30 40 BDEB C=CCN(CC=C)C(=O)c1cc(C)on1 16605015 JBNMENGIBYUGDS-UHFFFAOYSA-N 206.245 1.797 30 40 BDEB COC(=O)/C(C#N)=N\Nc1ccc(C#N)cc1 17146307 SJOBDAHQCFKAFQ-GDNBJRDFSA-N 228.211 1.023 30 40 BDEB COc1ccccc1CN/C(N)=N/[C@@H]1C[C@H]1C 69973484 SRCPYFIVNMDLAI-MWLCHTKSSA-N 233.315 1.508 30 40 BDEB N#Cc1ccc(CN2CCC[C@H](N)C2)cc1 38539870 GXIFUMIPGISLDC-ZDUSSCGKSA-N 215.300 1.481 30 40 BDEB CCn1c(C#N)cc(N)c1O[C@H](C)COC 225876833 JMEXZKCYBCKDMU-MRVPVSSYSA-N 223.276 1.376 30 40 BDEB Cc1c(C#N)cc(C=O)n1C[C@H]1CCCO1 225301304 DLINOLAPSZXXTE-GFCCVEGCSA-N 218.256 1.660 30 40 BDEB C[C@@H](Cn1cccn1)NC[C@H](C#N)CCC#N 69877663 WESLLPFQXKSJLR-RYUDHWBXSA-N 231.303 1.305 30 40 BDEB O[C@@H](C#C[C@H](O)c1ccco1)c1ccco1 5581777 MYQSDSIEYSPFJW-UWVGGRQHSA-N 218.208 1.643 30 40 BDEB C=C(/C=N\n1cncn1)/C(=C\C=C/C)OC 16137331 OPNHPGCWEVNHHZ-KRLLLTKDSA-N 218.260 1.775 30 40 BDEB C=C(C)CNS(=O)(=O)c1cnccc1Cl 167533025 MXCUOUGKBSZGQE-UHFFFAOYSA-N 246.719 1.589 30 40 BDEB N#Cc1ccnc(O[C@H]2CN3CCC2CC3)c1 585654751 LCTJJKXIGCTTJV-LBPRGKRZSA-N 229.283 1.426 30 40 BDEB CCOC1=CC(=O)C(=O)c2ccccc21 1593117 XPXODXIULRDWNT-UHFFFAOYSA-N 202.209 1.829 30 40 BDEB in-vivo CON(C)C(=O)/C=C/c1ccc(C#N)cc1 12981221 FDDSKNHKCRVBCK-BQYQJAHWSA-N 216.240 1.591 30 40 BDEB N#Cc1ccc(N2CC[C@H](O)C2)c([N+](=O)[O-])c1 61707326 KPGVVBOCHAOGDQ-VIFPVBQESA-N 233.227 1.037 30 40 BDEB CCCNS(=O)(=O)c1ccccc1C#N 7376514 YHMMNVIXSYSYBM-UHFFFAOYSA-N 224.285 1.247 30 40 BDEB COCCCC/N=C(\N)NCC1CCC1 69901419 KVXJAVYWVFYLAM-UHFFFAOYSA-N 213.325 1.117 30 40 BDEB N#Cc1cccc(-c2csc(N)n2)n1 72204217 FGYXJWZIZGCRRR-UHFFFAOYSA-N 202.242 1.659 30 40 BDEB COc1ccc2c(c1)c(CC#N)cn2CC(=O)O 503893990 DTVJEHKMAYWACA-UHFFFAOYSA-N 244.250 1.801 30 40 BDEB N#Cc1cccnc1OC1CCNCC1 43220265 PCIBXHCSKBCEGT-UHFFFAOYSA-N 203.245 1.084 30 40 BDEB Cc1cccc(COc2nn(C)c(N)c2C#N)c1 225829337 RMEGKQRSEDZNLN-UHFFFAOYSA-N 242.282 1.761 30 40 BDEB CC[C@@H](C)N/C(N)=N/Cc1cnc(C)s1 252498313 QYFOCWCUMUOVQV-SSDOTTSWSA-N 226.349 1.654 30 40 BDEB N#Cc1nccnc1N1CCC[C@@H](CF)C1 711509645 CYUPASSFKFNMTJ-VIFPVBQESA-N 220.251 1.534 30 40 BDEB C=CC(OC(=O)/C=C\C)OC(=O)/C=C/C 16893009 KVUPDWMFCGXHBN-DKBJKEKUSA-N 210.229 1.737 30 40 BDEB N/N=C1\c2ccccc2-c2ccc(N)cc21 17311940 BEDASGGAXVRWHT-DTQAZKPQSA-N 209.252 1.960 30 40 BDEB C[C@H](C=O)C(=O)c1cccc([N+](=O)[O-])c1 101411508 WFDLJXFGMPYABS-SSDOTTSWSA-N 207.185 1.613 30 40 BDEB COc1cccc(C2=CC(=O)C=CC2=O)c1 517838 YHKAYAODLJOKKM-UHFFFAOYSA-N 214.220 1.787 30 40 BDEB biogenic C=C(C)C(=O)OC[C@@H](O)COc1ccccc1 2539600 HFXVXHPSVLHXCC-NSHDSACASA-N 236.267 1.546 30 40 BDEB C[C@@H]1[C@@H]2C[C@H](C/C2=N\NC(N)=S)C1(C)C 100365496 FFVDDDDYYODYEL-NRYJQRBASA-N 225.361 1.878 30 40 BDEB N#Cc1ccc(N2CCC[C@H](CO)C2)c(F)c1 36886752 DPCCGXZSAVTCNO-NSHDSACASA-N 234.274 1.906 30 40 BDEB CC#CCOc1cccc(OCC(=O)NC)c1 97144662 MCYOHVXZIVUOIO-UHFFFAOYSA-N 233.267 1.214 30 40 BDEB C=CCOc1cc(OC)ccc1C(=O)NCC#N 97161858 QVOSGIUQCVXUSB-UHFFFAOYSA-N 246.266 1.513 30 40 BDEB C/N=C(\NC)NCc1ccc(OC)c(C)c1 66246451 SJZZLXJVSXYNJC-UHFFFAOYSA-N 221.304 1.298 30 40 BDEB CC1=NN(c2ccccc2)C(=N)/C1=N\O 13756233 JTEGLBUVJSWFHH-CRGYFSJWSA-N 202.217 1.690 30 40 BDEB C#CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O 71745705 RHJSEALENIKHQU-LLVKDONJSA-N 227.260 1.378 30 40 BDEB Cc1nc(N2CCCC2)ccc1/C=N/O 72224507 AOLRMJLHNWYBMM-XYOKQWHBSA-N 205.261 1.798 30 40 BDEB C=CC1CCN(c2cncc(OCCO)n2)CC1 132646399 HNBGOOLDHALXIF-UHFFFAOYSA-N 249.314 1.250 30 40 BDEB CO[C@@H](C/N=C(\N)N1CCCCCC1)C(C)C 195539985 PZPHPCZEHJWKFK-LBPRGKRZSA-N 241.379 1.848 30 40 BDEB N#CCc1c([N+](=O)[O-])cccc1[N+](=O)[O-] 38271763 RRPGEIPZSVWRSA-UHFFFAOYSA-N 207.145 1.569 30 40 BDEB in-vitro CC#CCn1ccn(C2CCCCC2)c(=O)c1=O 1565522004 NBYQYVMLDLDRNW-UHFFFAOYSA-N 246.310 1.539 30 40 BDEB C#CCN1C(=O)S/C(=C\c2ccco2)C1=O 1167547 YZDGNDQTBRQPLL-CLFYSBASSA-N 233.248 1.949 30 40 BDEB N#Cc1cnc(N2CCOCC2)c(Cl)c1 263716637 ARQKSGFSHWTEIV-UHFFFAOYSA-N 223.663 1.443 30 40 BDEB O=C1C[C@@H](O)C=C1Nc1ccc(Cl)cc1 5809923 HOWZFOFUOIGPRL-VIFPVBQESA-N 223.659 1.970 30 40 BDEB CCc1ccc(S(=O)(=O)CC#N)cc1 5592225 MKSUXLKQMXCBIS-UHFFFAOYSA-N 209.270 1.546 30 40 BDEB COc1cc2c3c(c1)/C(=N/N)CCN3CCC2 12410419 CJVBLSITOSCWPE-NTCAYCPXSA-N 231.299 1.514 30 40 BDEB CCOc1c(Nc2cccc(C#N)c2)c(=O)c1=O 15768257 PWIPIRIMRXSECM-UHFFFAOYSA-N 242.234 1.297 30 40 BDEB CSc1ccc(OC[C@@H]2O[C@H]2O)cc1 1624624 UYBBRHDKOYCCIJ-VHSXEESVSA-N 212.270 1.505 30 40 BDEB N#Cc1nccnc1N[C@H]1C[C@H]2CC[C@H]1O2 108104764 AEDQGHPHGHKGTP-KHQFGBGNSA-N 216.244 1.080 30 40 BDEB C/N=C(/NC)NCc1ccccc1Cl 2020062 JCHVEDXZLFQDSL-UHFFFAOYSA-N 211.696 1.635 30 40 BDEB C1CNC(SC[C@@H]2C[C@H]3C[C@@H]2[C@H]2O[C@H]32)=N1 103902319 ZFGPXHJCMIGPJI-RXKWGBCNSA-N 224.329 1.102 30 40 BDEB C(=N/N1CCOCC1)\c1ccc2c(c1)OCCO2 3325994 BJAHVBOGDKZSPC-GXDHUFHOSA-N 248.282 1.124 30 40 BDEB CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O 4095719 KPQMCAKZRXOZLB-KOIHBYQTSA-N 224.300 1.600 30 40 BDEB biogenic,in-vitro CC/C(=N/Nc1nc(=O)c(C)n[nH]1)C(C)C 96035488 PYBUFESPQOKXAO-JYRVWZFOSA-N 223.280 1.307 30 40 BDEB C=C(C)CN1CCC[C@H]1Cn1cccn1 71878604 HEQCYWVRGHMGHL-LBPRGKRZSA-N 205.305 1.924 30 40 BDEB Cc1nc(N)c(C#N)c(SCC(C)C)n1 223700345 BLWHSTIPRDMVRJ-UHFFFAOYSA-N 222.317 1.987 30 40 BDEB Cc1ccc(NC(=O)NC[C@@H]2CO2)c(C)c1 95096906 AAWPDYIFAPLPSL-SNVBAGLBSA-N 220.272 1.824 30 40 BDEB C/N=C(/NC)NCC[C@H](C)c1ccc(OC)cc1 97212634 MNKKWPILSGLKQP-NSHDSACASA-N 249.358 1.984 30 40 BDEB C=C(Cl)CN1CCSC[C@H]1CC(=O)OC 96475973 WUMHNGBVQMQFLR-SECBINFHSA-N 249.763 1.719 30 40 BDEB C/N=C(/N)NCc1ccc(C(C)C)cc1 52036052 POIGIAKFCYFQOJ-UHFFFAOYSA-N 205.305 1.844 30 40 BDEB COC(=O)c1ccc(C#CCCO)cc1 34328875 FCRMPVNWMHHKSE-UHFFFAOYSA-N 204.225 1.207 30 40 BDEB in-vitro C[N+]1(CC(=O)c2ccc(F)cc2)CCOCC1 1666163 LLIMVSBYUDPVEX-UHFFFAOYSA-N 238.282 1.485 30 40 BDEB C=CCNC(=O)NCCc1ccccc1O 58224006 RFVNQTALNONUEU-UHFFFAOYSA-N 220.272 1.420 30 40 BDEB Cc1nn(C)cc1C(=O)/C=C/c1cnn(C)c1 48625390 VVFVYRINJUDZHR-SNAWJCMRSA-N 230.271 1.358 30 40 BDEB C=CCCOC(=O)[C@H](C)NC(=O)C1CCC1 84098925 NNRWNGHVNPABAC-VIFPVBQESA-N 225.288 1.411 30 40 BDEB N#CCN1CCO[C@@H](c2nccs2)C1 97199759 ABYYQYNOONTIOH-MRVPVSSYSA-N 209.274 1.040 30 40 BDEB C=CCc1cc(C(=O)NCCOC)ccc1OC 408703120 NIHLJUYRRLCXHI-UHFFFAOYSA-N 249.310 1.800 30 40 BDEB CCOC(=O)CCOc1ccc(C#N)cc1 36670985 OVPLCCKBXBNONE-UHFFFAOYSA-N 219.240 1.890 30 40 BDEB CS(=O)(=O)[C@@H](C=O)C1CCCCC1 217734450 CVIRBGKINMUFTL-VIFPVBQESA-N 204.291 1.179 30 40 BDEB Cc1ccc(S(=O)(=O)OC2=COC2)cc1 87493285 FNNVUAVMEYVQTE-UHFFFAOYSA-N 226.253 1.572 30 40 BDEB CCOC(OCC)/C(C)=N/[N+](C)(C)C 5048603 KGQNFXXUJCJEON-PKNBQFBNSA-N 203.306 1.468 30 40 BDEB COc1ccc(/C=C2/C(=O)COC2=O)cc1 12403033 IJNACORLSWPDBH-POHAHGRESA-N 218.208 1.205 30 40 BDEB C#CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 43867402 ILEWJXYUGXQFLG-SECBINFHSA-N 241.287 1.768 30 40 BDEB CC1=C(C)C(=O)C(NCc2ccco2)=CC1=O 102139787 XDJUWIZDPXKPDK-UHFFFAOYSA-N 231.251 1.741 30 40 BDEB CC(C)CC12CN3CCN(CC(C3)/C1=N\O)C2 22918922 MCGCWNGBOJJTEP-WYMLVPIESA-N 237.347 1.110 30 40 BDEB C#CCN1CCC[C@H]1C(=O)OC(C)(C)C 77986637 HLNMWWGWRLEMBC-JTQLQIEISA-N 209.289 1.426 30 40 BDEB COc1cc(C#N)ccc1OCCCO 35117098 APIRUHOOTFYRFJ-UHFFFAOYSA-N 207.229 1.328 30 40 BDEB NC(=S)N/N=C/C=C\c1ccccc1 12959792 SHUQFXIRXYXNOZ-OTIJGBKASA-N 205.286 1.519 30 40 BDEB C(=N/Nc1ncnc2[nH]cnc12)\c1ccncc1 4193089 VSUISSQJCHNTLD-YAXRCOADSA-N 239.242 1.194 30 40 BDEB CNC(=S)N/N=C/c1cc(C)ccc1C 13684776 VPABNWUNKSLUBY-NTUHNPAUSA-N 221.329 1.731 30 40 BDEB C=CCNC(=O)CCc1ccc(OC)cc1 6128056 PERWTGQVWFODGM-UHFFFAOYSA-N 219.284 1.930 30 40 BDEB C/C(=N\O)c1cc2ccc(O)cc2oc1=O 96515540 SCOQMKWOBFRDBR-WUXMJOGZSA-N 219.196 1.697 30 40 BDEB COC(=O)[C@H]1O[C@@]12CCc1ccccc1C2 84324046 BPWPEIAFRGSHIN-DGCLKSJQSA-N 218.252 1.486 30 40 BDEB COc1ccc(-n2ncc(C#N)c2N)c(C)c1 85397817 OQHSVYSJNCDGSI-UHFFFAOYSA-N 228.255 1.643 30 40 BDEB C=CCNC(=O)[C@@H](C#N)C(=O)C1C(C)(C)C1(C)C 80256789 CHJLBAJHBDFGPJ-VIFPVBQESA-N 248.326 1.680 30 40 BDEB CC(C)CS(=O)(=O)c1ccc(C#N)cc1 83165191 MMBPMOUTOIOEQZ-UHFFFAOYSA-N 223.297 1.988 30 40 BDEB C=CCN(CC(=O)O)Cc1ccccc1 32010436 YDSDOJKZRKEKBP-UHFFFAOYSA-N 205.257 1.759 30 40 BDEB CN(Cc1cc(C#N)cs1)Cc1nccn1C 97139023 ZHCZMDPXLZWEHE-UHFFFAOYSA-N 246.339 1.985 30 40 BDEB CC(=O)C(=CN/N=C(/C)c1c[nH]nc1C)C(C)=O 5479437 SUODBNMEDQBGHU-PXNMLYILSA-N 248.286 1.094 30 40 BDEB CC(C)/C(=N/NC(N)=S)c1ccccc1 256985 VMXPXGKCZXQSMZ-RAXLEYEMSA-N 221.329 1.880 30 40 BDEB C#CCNC(=O)CCn1ccc2ccccc21 32747943 JUDKBBLZAKKPNO-UHFFFAOYSA-N 226.279 1.781 30 40 BDEB CCOC(=O)C[n+]1c(C)n(CC)c2ccccc21 3204253 YTVBNGQKTFJSSN-UHFFFAOYSA-N 247.318 1.820 30 40 BDEB CON/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 3132996 UQWRAYUJRWULBG-VOTSOKGWSA-N 222.200 1.442 30 40 BDEB CC/C(Cc1ccc(O)cc1)=N\NC(N)=S 4775281 GEVQFYVBTOAGGD-UKTHLTGXSA-N 237.328 1.534 30 40 BDEB Oc1oc(-c2ccco2)nc1/C=N/c1nc[nH]n1 4991755 PKIHSGWDMFBXOE-NYYWCZLTSA-N 245.198 1.509 30 40 BDEB C=CCSc1nnnn1-c1ccccc1OC 12977002 XJNPECSHUAOAEK-UHFFFAOYSA-N 248.311 1.949 30 40 BDEB Cc1cc(NCCO)nc(N2CCCC2)c1C#N 71279204 WDRZIVIBHCFWFP-UHFFFAOYSA-N 246.314 1.266 30 40 BDEB Cc1cc(=O)n2c3c(c(C#N)c2[nH]1)CCCC3 4015348 YWNIXYLDTUDGIH-UHFFFAOYSA-N 227.267 1.687 30 40 BDEB Cn1c(N2CCOCC2)c(C#N)c2ccccc21 4052057 DUCXQAQJAXOWJZ-UHFFFAOYSA-N 241.294 1.887 30 40 BDEB O=[N+]([O-])c1cccc(/C=N/Nc2nncs2)c1 5274210 DCSZKUVAFBYWNG-BJMVGYQFSA-N 249.255 1.892 30 40 BDEB C[C@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@@H](C)O1 96494794 XTVYUXHDSJGKQY-DTORHVGOSA-N 233.271 1.136 30 40 BDEB COc1ccc2c(c1)[C@@H](CC#N)C(=O)N2C 218747886 QPKLGKFDDVOMGY-SECBINFHSA-N 216.240 1.669 30 40 BDEB C=C(C)C(=O)OC/C=C\COC(=O)C(=C)C 95630076 SNPKTIBMZOAVGQ-WAYWQWQTSA-N 224.256 1.781 30 40 BDEB C=CCC[C@H](CC)NC[C@H]1CCS(=O)(=O)C1 95419625 HWPXIUFCMROVTQ-NEPJUHHUSA-N 245.388 1.756 30 40 BDEB C[C@](O)(C#CCN1CCCCC1)C1CC1 139698 ZNWJLKMETLCBEK-ZDUSSCGKSA-N 207.317 1.637 30 40 BDEB N#CC(C#N)c1ccc(C(C#N)C#N)cc1 1686210 WASJFLRMRDGSBD-UHFFFAOYSA-N 206.208 1.948 30 40 BDEB Nc1nonc1N/N=C/c1ccccc1F 4320860 GSVHCCULAOCJTQ-LFYBBSHMSA-N 221.195 1.237 30 40 BDEB Cc1cc(C)nc(/N=C(/N)Nc2ccccn2)n1 54201937 PSSSLYPCZARSLJ-UHFFFAOYSA-N 242.286 1.547 30 40 BDEB CC(=N\O)/C(=N/O)C(=O)Nc1ccc(C)cc1 4567730 DYDIQVWOHOXRSH-GVCYOOEQSA-N 235.243 1.614 30 40 BDEB C=C(C)CN1CC[C@H](N2CCN(CC)CC2)C1 84789309 RPAGJRVOJHHOIR-AWEZNQCLSA-N 237.391 1.274 30 40 BDEB N#C[C@H]1COCCN1Cc1cccc(F)c1 81163454 YJCAZFMVULURGT-LBPRGKRZSA-N 220.247 1.550 30 40 BDEB O=C1C([n+]2ccccc2)=C(O)c2cnccc21 35181670 OBJLZVZBKGLHMN-UHFFFAOYSA-O 225.227 1.449 30 40 BDEB CC(C)Oc1ccc(C(=O)NC[C@@H]2CO2)cc1 95097061 LJNGBCDUBOHEFZ-GFCCVEGCSA-N 235.283 1.602 30 40 BDEB COc1cccc(/C=N/n2c(C)nnc2S)c1 8227744 MKNPKYLDGTYABQ-KPKJPENVSA-N 248.311 1.766 30 40 BDEB N#Cc1ncn(Cc2nc3ccccc3o2)n1 14143999 CRSOQRSKQSSMMU-UHFFFAOYSA-N 225.211 1.339 30 40 BDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCCC1 32830813 LCOPQJZBGOFYEQ-GFCCVEGCSA-N 223.320 1.137 30 40 BDEB CSc1nncn1/N=C/c1ccco1 255361 HASKKFMJPPGUPA-BJMVGYQFSA-N 208.246 1.475 30 40 BDEB C#CCOCO[C@H](C#N)C(C)(C)Cl 3047996 GXGBTIGSSBXGKP-MRVPVSSYSA-N 201.653 1.520 30 40 BDEB CC[C@@H](C)CS(=O)(=O)/N=C(\O)C1CC1 84721709 FWRYTYSBUKBSMO-SSDOTTSWSA-N 219.306 1.729 30 40 BDEB O/N=C1/[C@H]2[C@H]3/C(=N/O)[C@H]4[C@H]1[C@H]1C[C@@H]4[C@@H]3[C@H]12 104202346 SVFZGSIUSSQSRE-PFCMHCGASA-N 204.229 1.035 30 40 BDEB C=CCNC(=O)NCc1cccnc1OC 45112801 KVCZYZOPAGLGBR-UHFFFAOYSA-N 221.260 1.075 30 40 BDEB N#Cc1cccc(CN2CCC(C(=O)O)CC2)c1 21952979 TWLSSNOFMSOBPO-UHFFFAOYSA-N 244.294 1.855 30 40 BDEB COC(=O)/C(=N\O)c1c[nH]c2ccccc12 16671177 GTPFAXDSMSVVGQ-RAXLEYEMSA-N 218.212 1.519 30 40 BDEB in-vitro CCOC(=O)CNc1ccc(C#N)cc1 20053244 KNUMRMSDANMQRT-UHFFFAOYSA-N 204.229 1.533 30 40 BDEB C#CCN1CCN(CCOC)[C@H](CCC)C1 95980899 OCARKCZUDNJJQF-CYBMUJFWSA-N 224.348 1.052 30 40 BDEB CCCCN/C(=N\C1CC1)NC[C@@H]1CCCO1 72271921 SXEQVQKSBWNDHB-LBPRGKRZSA-N 239.363 1.663 30 40 BDEB N#CCn1nc(-c2cccs2)ccc1=O 5388084 OWTDVMWCIWJWQR-UHFFFAOYSA-N 217.253 1.495 30 40 BDEB COc1ccccc1C1=NO[C@@H](C#N)C1 217838171 XZQNMHOVLWOUKF-MRVPVSSYSA-N 202.213 1.712 30 40 BDEB CC(=O)C(C(=O)O)=C1SCCS1 38234967 YBESZPJHBPQWGN-UHFFFAOYSA-N 204.272 1.352 30 40 BDEB N/C(=N/C/C=C/c1ccccc1)N1CCOCC1 225455365 UAFPOIIHVKNGPU-QPJJXVBHSA-N 245.326 1.347 30 40 BDEB Cc1nc(Cl)c(C#N)c2c1COCC2 82376624 OQGQBZLLTUDDAL-UHFFFAOYSA-N 208.648 1.988 30 40 BDEB N#Cc1cc(N[C@H]2CCC[C@H]2O)ccc1[N+](=O)[O-] 195575464 BCXNIXLGLVZKDT-CMPLNLGQSA-N 247.254 1.792 30 40 BDEB CCC/N=C(/N)N[C@@H]1CCOc2ccccc21 52042607 UQPBESGNYBFLQS-LLVKDONJSA-N 233.315 1.825 30 40 BDEB CCC[C@@H](C#N)NC(=O)c1ccc(N(C)C)nc1 78979448 JBLIBFSFADLLQX-NSHDSACASA-N 246.314 1.570 30 40 BDEB COc1cc(C(F)(F)F)cnc1C#N 4052941 AHSZVLPDCSYDRU-UHFFFAOYSA-N 202.135 1.981 30 40 BDEB C=CCNc1c(CC)c(C)nc2ncnn12 4897934 CGUQTHZTTOVVHN-UHFFFAOYSA-N 217.276 1.593 30 40 BDEB C=CCNC(=O)c1cnc2cc(C)nn2c1C 25386980 KUHLTMMCPRHSDL-UHFFFAOYSA-N 230.271 1.262 30 40 BDEB Cc1cc(CCCOc2ccc(C#N)nn2)on1 26422767 ULPADYLYLZSTFQ-UHFFFAOYSA-N 244.254 1.656 30 40 BDEB CCNC(=S)N/N=C/c1c(F)cccc1F 3288142 AWQBYZPHKZQAIY-MKMNVTDBSA-N 243.282 1.783 30 40 BDEB N=C(S)N/N=C1/[C@@H]2[C@H]3[C@H]4C[C@@H]5[C@H](C[C@@H]2[C@H]35)[C@@H]14 103736546 IBIPIUQQTDLIHO-WXECYBHVSA-N 233.340 1.574 30 40 BDEB CC(C)n1ccc(C(=O)OC[C@H](C)C#N)n1 89894090 OSFQXOPRPVACMM-SECBINFHSA-N 221.260 1.780 30 40 BDEB CCS(=O)(=O)C[C@H](C=O)C1CCCC1 217735584 BWQGFDFJFHLTQX-JTQLQIEISA-N 218.318 1.426 30 40 BDEB COCCN/C(N)=N/CC1(c2ccccc2)CC1 195529773 XOPKOZKRTZQZKX-UHFFFAOYSA-N 247.342 1.269 30 40 BDEB COc1cccc(/C=N/OCC(=O)O)c1 68892469 WWVUWKYYVOKNEN-IZZDOVSWSA-N 209.201 1.130 30 40 BDEB C=CCNC(=O)CCc1nc(CCC)no1 58167400 FUSPHSTYXWTAHQ-UHFFFAOYSA-N 223.276 1.257 30 40 BDEB CC1(C)OB(c2ncnc3[nH]ccc23)OC1(C)C 206106700 GQNXOOZYSPLKMN-UHFFFAOYSA-N 245.091 1.257 30 40 BDEB CC(=O)CCN1[C@H](C#N)CCC[C@@H]1C#N 12402919 FMJXNHMRLUXZMS-PHIMTYICSA-N 205.261 1.236 30 40 BDEB CN(CCC#N)c1ccc(/C=N/O)cc1 5798057 MAGWDRREMZURPU-UKTHLTGXSA-N 203.245 1.845 30 40 BDEB FC(F)(F)c1ccccc1B1OCCCO1 1875251750 YKPJBIHZJWIKCZ-UHFFFAOYSA-N 229.994 1.838 30 40 BDEB N#Cc1cn[nH]c1N1C(=O)c2ccccc2C1=O 3852681 XCBCDMXYKVUQLF-UHFFFAOYSA-N 238.206 1.082 30 40 BDEB C=CCNC(=O)[C@@H](C)N1C[C@@H](C)C[C@@H](C)C1 105936739 SOOIGJOETXGTAK-GRYCIOLGSA-N 224.348 1.655 30 40 BDEB CC(=O)/C=C1\Nc2ccc(C)cc2OC1=O 102781978 JJYIVTWOQGLZMQ-POHAHGRESA-N 217.224 1.799 30 40 BDEB C#CCCOC(=O)c1cc([N+](=O)[O-])ccc1OC 48765486 JIYRPWZDBVDEON-UHFFFAOYSA-N 249.222 1.784 30 40 BDEB C=CCSc1nnnn1C[C@@H]1CCCO1 65501289 GLOOIOIXIRNMRG-QMMMGPOBSA-N 226.305 1.130 30 40 BDEB Cc1cnn(C[C@@H](C)Nc2ncccc2C#N)c1 69511299 FONOQNUGHMGIIK-LLVKDONJSA-N 241.298 1.959 30 40 BDEB CCN1CCO[C@@H](CNc2ccc(C#N)cn2)C1 69706131 CCPWPQZBFOTXIX-LBPRGKRZSA-N 246.314 1.086 30 40 BDEB C=CCCC(=O)NC[C@@](C)(O)c1ccccc1 70639495 DOBOKSXITXXSGM-CQSZACIVSA-N 233.311 1.977 30 40 BDEB O=C[C@H]1C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217942837 QNJGACZLCNBSFP-XCBNKYQSSA-N 244.699 1.701 30 40 BDEB COCCn1c(C#N)cc(N)c1N1CCCC1 225864964 KUDOHNVGUZODPQ-UHFFFAOYSA-N 234.303 1.189 30 40 BDEB O=C(NO)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 226290057 JYCPZIXPWBDHNW-UHFFFAOYSA-N 248.194 1.974 30 40 BDEB Fc1ccc(/C=N/n2cnnc2)cc1F 685937769 QDDZAEOHFNQOAF-LNKIKWGQSA-N 208.171 1.439 30 40 BDEB N#CCC(=O)N1CCCC[C@@H]1c1ncc[nH]1 82275232 XSTTZEBJTMYRFU-SECBINFHSA-N 218.260 1.377 30 40 BDEB Cn1cnnc1NCc1ccc(C#N)s1 97102127 ILVWVMIZVAOEDD-UHFFFAOYSA-N 219.273 1.360 30 40 BDEB CCCn1nnnc1/N=C(\O)c1ccccc1 569428 PBROAVSHRJTTHY-UHFFFAOYSA-N 231.259 1.719 30 40 BDEB NC(N)=N/N=C\c1c(Cl)cccc1Cl 12503139 WDZVGELJXXEGPV-PQMHYQBVSA-N 231.086 1.601 30 40 BDEB world COc1cc(/C=N/N2CCOCC2)ccc1O 3159470 GFBPRBMKRQYCPC-UKTHLTGXSA-N 236.271 1.067 30 40 BDEB C[C@H]1CN(CCOc2ccc(C#N)cc2)CCO1 34652628 LGFCCPGKUSXTTG-LBPRGKRZSA-N 246.310 1.658 30 40 BDEB C[C@H](O)CNC(=O)Nc1ccc(C#N)cc1 35200055 YDSRVNATUXPRGX-QMMMGPOBSA-N 219.244 1.061 30 40 BDEB CO[P@@]1(=O)CC([N+](=O)[O-])=C(C)/C1=N\O 104818790 ZUPVBLJNYBOVEF-UZYOAWRESA-N 220.121 1.263 30 40 BDEB C=CCN1C(=O)/C(=N\O)c2cccc(C)c21 46084793 ALAADJMQCCAQMB-RAXLEYEMSA-N 216.240 1.706 30 40 BDEB N#Cc1ncn(-c2nc3ccccc3s2)n1 48405351 CPBHXUJYRMSMCQ-UHFFFAOYSA-N 227.252 1.749 30 40 BDEB C=CCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C 9457975 SAJFTPAQWCOVTB-UHFFFAOYSA-N 237.255 1.761 30 40 BDEB C1CC(OC[C@@H]2CO2)CCC1OC[C@@H]1CO1 114476630 UIUBDTHCAMOZSM-KIDURHIOSA-N 228.288 1.128 30 40 BDEB N/C(=N\O)c1ccc(Cn2cccc2)cc1 118723289 PVAVAWXOAUWWTQ-UHFFFAOYSA-N 215.256 1.631 30 40 BDEB N#Cc1c(S(=O)(=O)O)ccc2ccccc12 71256882 ONUTVURHFSOAFS-UHFFFAOYSA-N 233.248 1.958 30 40 BDEB N#Cc1ncn(CCO[C@H]2CCCCO2)c1C#N 193438451 VKUZOCAKDFCGQC-LBPRGKRZSA-N 246.270 1.170 30 40 BDEB C=CCOc1cc(OC)ccc1C(=O)N(C)C 96503227 GIIMSLZHWHDLQS-UHFFFAOYSA-N 235.283 1.962 30 40 BDEB CC/N=C(\NCC)NC[C@H]1CCO[C@@H]1C(C)C 97227342 VNVCJWGOCWRMIS-VXGBXAGGSA-N 241.379 1.623 30 40 BDEB C=CCNC(=S)Nc1nnc(C)s1 5375112 FQKRRQZDSRAIGL-UHFFFAOYSA-N 214.319 1.319 30 40 BDEB C[C@@H]1[C@@H]2C[C@@H](C/C2=N/NC(N)=S)C1(C)C 15134878 FFVDDDDYYODYEL-ALKGUHOZSA-N 225.361 1.878 30 40 BDEB Cn1ccnc1Sc1ccc(C#N)cn1 19846568 TVUHONYKRBFLSU-UHFFFAOYSA-N 216.269 1.838 30 40 BDEB O=C(ON1C(=O)CCC1=O)c1ccccc1F 101356295 NYKHVFOHSFQWCJ-UHFFFAOYSA-N 237.186 1.047 30 40 BDEB C[C@H]1CCCCN1CC(=O)NC1(C#N)CCCC1 21334598 WSAPFHVLVJYOAF-LBPRGKRZSA-N 249.358 1.813 30 40 BDEB C#CCNC(=O)Cn1c(C)cc2ccccc21 22762631 ADAGANRMHMQPJK-UHFFFAOYSA-N 226.279 1.699 30 40 BDEB C[C@@H](C#N)CNC(=O)Nc1ccccc1 54157553 BGXUMYXISDEPSK-VIFPVBQESA-N 203.245 1.968 30 40 BDEB COC(=O)[C@H]1[C@@H](c2ccccc2)C1(C#N)C#N 1591014 MQKJLLDSSVRDDE-GHMZBOCLSA-N 226.235 1.607 30 40 BDEB CNc1nc(C)nc(N/N=C/c2ccccc2)n1 4826366 DWCPDLIVXCXBBB-RIYZIHGNSA-N 242.286 1.668 30 40 BDEB C/C(=N/NC(=N)N)c1cccc(C(F)(F)F)c1 6753486 SJMKPCZZGNVWTN-SOFYXZRVSA-N 244.220 1.912 30 40 BDEB N#Cc1ccc(C(=O)N2CCCC2)cc1 3287653 UUXKCIUFTTWRON-UHFFFAOYSA-N 200.241 1.794 30 40 BDEB COC(=O)/C(=N/Nc1cccc(C)c1)C(C)=O 104207393 CQQWYSBFVRZLDF-SDNWHVSQSA-N 234.255 1.525 30 40 BDEB CCNC(=S)N/N=C(/C)c1cccs1 11990830 RYUKODIPOWARGY-XFFZJAGNSA-N 227.358 1.956 30 40 BDEB C=CCN(CC=C)C(=O)[C@H](N)Cc1ccccc1 19505287 NHZIWYASMGXBID-CQSZACIVSA-N 244.338 1.757 30 40 BDEB C[C@H]1CCCCN1CCN=C(N(C)C)N(C)C 69537147 IGYYZUINYBQZKS-LBPRGKRZSA-N 240.395 1.340 30 40 BDEB CC/C=C/C(=O)N1CCN([C@@H](C#N)C(C)C)CC1 69846799 FVILORSPXNTMJF-GFUIURDCSA-N 249.358 1.645 30 40 BDEB CCCC1(C/N=C(\N)N2CCSCC2)CC1 97014707 USPHCSVMRXICDG-UHFFFAOYSA-N 241.404 1.930 30 40 BDEB CC#CCN1CCC[C@@H]1c1noc(CC)n1 72296409 VIKGOUYYKACBCR-SNVBAGLBSA-N 219.288 1.792 30 40 BDEB Cc1c(CNCC[C@H]2CCCO2)cc(C#N)n1C 75762460 RKCXZSSDUVINRD-CQSZACIVSA-N 247.342 1.864 30 40 BDEB N#CCc1c([N+](=O)[O-])ccc2cn[nH]c12 199554989 NUXWZOWOIWNELP-UHFFFAOYSA-N 202.173 1.537 30 40 BDEB CN1CC[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]21 334745140 RLJQHQTWQMVESY-NEPJUHHUSA-N 247.342 1.233 30 40 BDEB C=C(Br)CNC(=O)[C@H](N)CC(C)C 96523451 ALTSBWARWSABGK-MRVPVSSYSA-N 249.152 1.385 30 40 BDEB OC1(C#Cc2ccccc2)CCOCC1 95951690 FKKCFCGMVLIYCS-UHFFFAOYSA-N 202.253 1.580 30 40 BDEB N#C/C(=N/O)c1nc2ccccc2s1 95921995 USOUGMJKPPEOEY-GHXNOFRVSA-N 203.226 1.998 30 40 BDEB CC#CCOc1ncc(C)cc1[N+](=O)[O-] 96455739 FVPNUJYKGHCCOU-UHFFFAOYSA-N 206.201 1.700 30 40 BDEB N#CC1(NC(=O)c2ccccn2)CCCC1 40215658 HQUFVKIVGAFWGI-UHFFFAOYSA-N 215.256 1.648 30 40 BDEB Cc1nnc(N2CCOC(C)(C)C2)c(C#N)c1C 40218083 OPADDACTNQTBLP-UHFFFAOYSA-N 246.314 1.580 30 40 BDEB COc1ccc(CCN/C(N)=N/[C@@H]2C[C@@H]2C)cc1 103338563 QZOBASIIJGHBEO-GXFFZTMASA-N 247.342 1.550 30 40 BDEB OC([C@@H]1CO1)(C(F)(F)F)C(F)(F)F 5124879 OSJJWQKQQXJRGW-REOHCLBHSA-N 210.073 1.241 30 40 BDEB N#C[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)Oc1ccccc1 5217318 MYBURNWAGJUZAM-RVMXOQNASA-N 243.262 1.909 30 40 BDEB N#Cc1ccc(OCCN2CCC[C@@H](O)C2)cc1 20941406 GFKGYINCKKSGNT-CYBMUJFWSA-N 246.310 1.394 30 40 BDEB C#CCNC(=O)c1cc(C)nc2onc(C)c12 26261075 SCANVEQKYSPQAA-UHFFFAOYSA-N 229.239 1.203 30 40 BDEB C#CCNC(=O)c1ccc(C)c(OC)c1 41635867 RVRBQGPTCSYUTF-UHFFFAOYSA-N 203.241 1.367 30 40 BDEB COC(=O)c1ccccc1NN=C(C#N)C#N 528717 OOZIALRKLUAZAH-UHFFFAOYSA-N 228.211 1.288 30 40 BDEB Cc1cc(N(C)C[C@H](C)C#N)n2ncnc2n1 47952492 NYDYDQVUKQLVRV-MRVPVSSYSA-N 230.275 1.029 30 40 BDEB C=C(C)CN1CCN(C[C@@H]2CCCO2)CC1 57568786 HHHMMOOTGFSLMB-ZDUSSCGKSA-N 224.348 1.359 30 40 BDEB CCc1nc(CC(=O)N(CC#N)C2CC2)cs1 58424143 VPIJAKLHNUDDMR-UHFFFAOYSA-N 249.339 1.763 30 40 BDEB C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@](C)(O)C=CC2(C)C 101130735 LDQHXLKFDJPKID-BFVZDQMLSA-N 249.310 1.121 30 40 BDEB CC[C@H]1CN(c2nnc(C)c(C)c2C#N)CCO1 29524541 DFLXDGVAZTVCBM-NSHDSACASA-N 246.314 1.580 30 40 BDEB N#CCN1CCC[C@H](C(=O)NC2CCCCC2)C1 49442797 HKEXVNNQRKAVSY-LBPRGKRZSA-N 249.358 1.671 30 40 BDEB Cc1cnc(C(=O)Nc2sccc2C#N)cn1 14626663 OIHXNYWWVIMEHQ-UHFFFAOYSA-N 244.279 1.971 30 40 BDEB C=C[C@H](C)[C@H](NC(=O)c1ccncc1)C(=O)OC 95459592 PDBVWAHNYKZXCI-ONGXEEELSA-N 248.282 1.175 30 40 BDEB N#CCCN1C[C@H](O)C[C@@H]1C1CCCCC1 71907948 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CC[C@@H](C)OS(=O)(=O)c1ccc(N)cc1 20155398 BUTDXFQNWIGLSE-MRVPVSSYSA-N 229.301 1.773 30 40 BDEB N#Cc1ccc(CN[C@@H]2CC[C@@H]2O)c(F)c1 585298503 WDLWYBNOUZWDJZ-NEPJUHHUSA-N 220.247 1.310 30 40 BDEB COC(=O)N1CCc2ccccc2[C@@H]1C#N 3163577 RITVWJGKVLKGHU-NSHDSACASA-N 216.240 1.876 30 40 BDEB CCCNC(=O)C1(NCC#N)CCCCC1 78655971 IYNVTUZDYKBUBO-UHFFFAOYSA-N 223.320 1.329 30 40 BDEB C=C(C)[C@](C)(O)C#CC#C[C@@](C)(O)C(=C)C 3161347 JUVSIRBVIVBQIZ-ZIAGYGMSSA-N 218.296 1.647 30 40 BDEB N#Cc1ccc(CN[C@H]2CCCC[C@H]2O)cc1 37749122 JOTPZXGDBXJJEJ-UONOGXRCSA-N 230.311 1.951 30 40 BDEB COc1ccc(/C=C/C=N\NC(N)=S)cc1 35618603 ORFNREOSBWPYJL-CQKMHEBXSA-N 235.312 1.527 30 40 BDEB N#Cc1ccc(NC(=O)[C@H]2CSCN2)cc1 19470350 ICWMWMHJRCJRDK-SNVBAGLBSA-N 233.296 1.159 30 40 BDEB in-vitro C=CCN1C(=O)C=C(C)N[C@@H]1SCC 27532691 ALLGTUGHXNSMQE-JTQLQIEISA-N 212.318 1.545 30 40 BDEB C=CCN1CCN(Cc2nccn2CC)CC1 69432928 TVHWAPWEFDUGGO-UHFFFAOYSA-N 234.347 1.207 30 40 BDEB C/C(C[C@@](O)(/C=N/O)c1ccccc1)=N\O 18203343 YPDDLKPWPQSEFM-WOFVNKHRSA-N 222.244 1.574 30 40 BDEB C=CCCO[C@@H](C)C(=O)Nc1cnccn1 97146414 YBBZDZKRJLMOJU-VIFPVBQESA-N 221.260 1.396 30 40 BDEB C=CCN1[C@H]2CCCC[C@@H]2OC[C@]1(C#N)CO 306145946 WWRNRXYOPCEPFW-AVGNSLFASA-N 236.315 1.070 30 40 BDEB C=C(CN(C)C)C(=O)c1ccccc1OC 73353582 FTJNEYTWACWMFI-UHFFFAOYSA-N 219.284 1.996 30 40 BDEB C#CCNC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1 47932273 UXPBZFRFGPUIIV-LBPRGKRZSA-N 246.241 1.068 30 40 BDEB C=CCOC(=O)c1snnc1-c1cccnc1 223850707 AYPYVKRGUOLRNT-UHFFFAOYSA-N 247.279 1.943 30 40 BDEB C=C[C@H](C)NC(=O)N1CCC(c2ccn[nH]2)CC1 96490585 ZKSBSYQZOQUZFT-JTQLQIEISA-N 248.330 1.873 30 40 BDEB CC#CCN(C)[C@@H]1CCCC[C@@H]1S(C)(=O)=O 81097520 NVQFGVRVOUJJPG-NEPJUHHUSA-N 243.372 1.297 30 40 BDEB N#C[C@H](c1cccc(Cl)c1)N1CCNCC1 19396428 FLHZJVMVTDWPBV-GFCCVEGCSA-N 235.718 1.810 30 40 BDEB in-vitro Cc1cc(C)n2nc(S[C@@H](C)C#N)nc2n1 3467107 JIXJIFSDGXLRLD-QMMMGPOBSA-N 233.300 1.745 30 40 BDEB Cc1ccc([C@@H](C#N)N2CCN(C)CC2)o1 28404186 FDXGXCUTCSLKRY-LLVKDONJSA-N 219.288 1.400 30 40 BDEB C/N=C(/N)NCC1(c2ccccc2)CC1 58329397 AWBPSYLETKOXGR-UHFFFAOYSA-N 203.289 1.252 30 40 BDEB C[C@H](Cn1cccn1)NC[C@H](C#N)CCC#N 69877667 WESLLPFQXKSJLR-NEPJUHHUSA-N 231.303 1.305 30 40 BDEB CCc1cc(B2OC(C)(C)C(C)(C)O2)on1 536953859 KVDTWHVYKXLIRG-UHFFFAOYSA-N 223.081 1.536 30 40 BDEB Cc1ccc(/N=C/c2no[n+]([O-])c2C)cc1C 3111950 QXFDXSHYWYJIDA-NTUHNPAUSA-N 231.255 1.984 30 40 BDEB CC(C)(C#N)C(=O)OCc1cccc(C(N)=O)c1 51631569 MVZZKSMWWWNVRG-UHFFFAOYSA-N 246.266 1.378 30 40 BDEB N#CCN(CC(=O)O)c1cccc(Cl)c1 37474521 GMWKRMYQFTWUIT-UHFFFAOYSA-N 224.647 1.755 30 40 BDEB in-vitro C=C(C)CN1CCC[C@H](NC(=O)OCC)C1 47795192 SAVZIFXFPJSBQJ-NSHDSACASA-N 226.320 1.773 30 40 BDEB COc1cc(C=C(C(C)=O)C(C)=O)ccc1O 1387051 XMAWAPAJKQHUHU-UHFFFAOYSA-N 234.251 1.962 30 40 BDEB C#Cc1cccc(NC(=O)N2CCC[C@@H](O)C2)c1 43986269 JTYGUJIEJANCHG-CYBMUJFWSA-N 244.294 1.657 30 40 BDEB C#CCNC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C 36396687 CRCGFPNWURHJKY-UWVGGRQHSA-N 229.279 1.934 30 40 BDEB O/N=C(\Cc1ncc[nH]1)c1ccccc1 6506845 WDKJZPYRHWUAOT-GXDHUFHOSA-N 201.229 1.831 30 40 BDEB in-vitro N#CCN1CCC[C@@H]1c1nnc2n1CCCCC2 69623825 VNLQYHQFEMVLQD-LLVKDONJSA-N 245.330 1.665 30 40 BDEB Cc1nn(Cc2c(C)noc2C)c(N)c1C#N 89532465 FGMXLPSZAJPKDU-UHFFFAOYSA-N 231.259 1.299 30 40 BDEB CCc1ccc([C@@H]2[C@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218493195 NNJZGGBLFKWIKN-XQQFMLRXSA-N 249.335 1.899 30 40 BDEB Cc1ccnc(-n2cc(C=O)cc2C#N)c1 225299598 AVWGZIAWEBZPEU-UHFFFAOYSA-N 211.224 1.865 30 40 BDEB N#Cc1ncn(-c2cccc(F)c2)c1N 257197705 GUGQEICTIZXHDK-UHFFFAOYSA-N 202.192 1.465 30 40 BDEB C[C@H]1CN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)C[C@@H](C)O1 257345342 LBUFKKCLEPGQPI-JPKAEDBMSA-N 238.331 1.724 30 40 BDEB CC#CCN(C)[C@H]1CCCC[C@H]1S(C)(=O)=O 245338689 NVQFGVRVOUJJPG-NWDGAFQWSA-N 243.372 1.297 30 40 BDEB N#Cc1cccc(CNC(=S)NC2CC2)c1 41742807 GBSCMKULIFBJJG-UHFFFAOYSA-N 231.324 1.685 30 40 BDEB CC[C@H](CC#N)NC(=O)[C@H]1C[C@@H]1C1CC1 95941077 XHJADPWIDDUEOL-MXWKQRLJSA-N 206.289 1.841 30 40 BDEB C[C@@](NCC#N)(C(N)=O)c1cccc(Cl)c1 96455919 SUHSIBUBPUSXNS-NSHDSACASA-N 237.690 1.154 30 40 BDEB CCCCOCCOCCOC[C@H]1CO1 5420322 CFBQBJOAPKRQKK-NSHDSACASA-N 218.293 1.235 30 40 BDEB C=CCn1c(O)nc2sc(C)c(C)c2c1=O 16265883 TXMWWOCNQQYELT-UHFFFAOYSA-N 236.296 1.966 30 40 BDEB C=CCN(CC)Cc1nc2ccccc2c(=O)[nH]1 7049812 QQFONLBIFCTRAZ-UHFFFAOYSA-N 243.310 1.931 30 40 BDEB C#CCNC(=O)Cc1cc(Cl)ccc1OC 22762723 OSLPXPSFJJPZDM-UHFFFAOYSA-N 237.686 1.641 30 40 BDEB CC[C@H](C)NC(=O)CNc1cccc(C#N)c1 20051418 NPAQGDHEVXFMIG-JTQLQIEISA-N 231.299 1.885 30 40 BDEB CN(Cc1cnn(C)c1)c1ncccc1C#N 42208334 ZJHPRMJODHAMDO-UHFFFAOYSA-N 227.271 1.323 30 40 BDEB CCCc1nnc(NC(=O)CC#N)s1 1441273 DBXIQFGGUOWBRU-UHFFFAOYSA-N 210.262 1.343 30 40 BDEB C[N+]1(C)CCC[C@@H](C#CC[N+]2(C)CCCC2)C1 4692027 XGESUNZYUPRXQD-HNNXBMFYSA-N 236.403 1.717 30 40 BDEB CO[P@]1(=O)CC([N+](=O)[O-])=C(C)/C1=N\O 104818792 ZUPVBLJNYBOVEF-PSKZRQQASA-N 220.121 1.263 30 40 BDEB C=C(C)CN1CCC(NC(=O)C(C)C)CC1 58430831 WEZZDDNLOAVPDC-UHFFFAOYSA-N 224.348 1.799 30 40 BDEB C=CCNC(=S)Nc1ccc(C)cn1 2219649 SZVBLNUNTACNOL-UHFFFAOYSA-N 207.302 1.862 30 40 BDEB C#CCNC(=O)CN(C)c1c(F)cccc1F 49333308 PCQDJNMTEBFFAT-UHFFFAOYSA-N 238.237 1.150 30 40 BDEB C[C@H](CC#N)NC(=O)c1ccc(O)cc1O 97059153 JUPXUHZYVYYJSJ-SSDOTTSWSA-N 220.228 1.130 30 40 BDEB CCNC(=O)[C@H](C)Oc1cccc(C#N)c1 7151351 PTGNLYBEUBXYOK-VIFPVBQESA-N 218.256 1.462 30 40 BDEB C#CCN(CCc1ccncc1)CC1CC1 95435410 KBWVFUYIGOJJLD-UHFFFAOYSA-N 214.312 1.969 30 40 BDEB Cc1ccnc2ccc(C(=O)NO)cc12 82769613 LTDGNRUDEGTQSH-UHFFFAOYSA-N 202.213 1.662 30 40 BDEB C=CCOC(=O)[C@H](CC(=O)O)c1ccccc1 96179328 CMNDWLHGOLOEAA-LLVKDONJSA-N 234.251 1.974 30 40 BDEB N#CCN(CC#N)C(=O)c1ccccc1F 29727 DHLMVIGVXDLGLI-UHFFFAOYSA-N 217.203 1.315 30 40 BDEB CC(=O)c1ccc2c(c1)OCC(=O)N2O 16321994 UQWXRUBRNYKHNK-UHFFFAOYSA-N 207.185 1.004 30 40 BDEB Cn1cnc([N+](=O)[O-])c1SCCC#N 15906920 ISZKQKHHQSIZJR-UHFFFAOYSA-N 212.234 1.334 30 40 BDEB CC(C)=CCC/C(C)=C\C=N\N=C(N)N 16931536 NMAYRRIAIHEYOJ-GBJAUHPPSA-N 208.309 1.938 30 40 BDEB COc1ccc(C[C@@H](C#N)C(=O)O)c(OC)c1 19730256 LASCFJMMMNJZQW-VIFPVBQESA-N 235.239 1.471 30 40 BDEB Nc1nnc(/N=C/c2ccccc2F)[nH]1 1501717 QSQZGHDOUNPRPA-LFYBBSHMSA-N 205.196 1.277 30 40 BDEB CC(C)(/C=N/O)/[N+]([O-])=C/c1ccccc1 100020105 ILQZGEKYGSPTGA-OYQWPQAFSA-N 206.245 1.854 30 40 BDEB C=CCNC(=O)[C@@H](C)N1CCC(C)CC1 52635681 HAAGHJZBZLZDLL-LLVKDONJSA-N 210.321 1.409 30 40 BDEB N=C(NO)N/N=C\c1ccc2ccccc2n1 8655493 BAXPRFLTVSGJJV-QPEQYQDCSA-N 229.243 1.072 30 40 BDEB C=CCNC(=O)COC(=O)c1ccccc1F 3251883 XBQCNPBYKLRXCI-UHFFFAOYSA-N 237.230 1.285 30 40 BDEB CC(=O)C(=NNc1cccc(F)c1)C(C)=O 108160113 PKYKOORPMZPJML-UHFFFAOYSA-N 222.219 1.772 30 40 BDEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1NC[C@@H]1CCCO1 100964835 SWFAXNZONMKAJP-WPDIXWIOSA-N 224.304 1.384 30 40 BDEB N#CCn1c(-c2ccccn2)nc(C#N)c1C#N 72284425 CKIOVYFZWSZUDP-UHFFFAOYSA-N 234.222 1.212 30 40 BDEB CS(=O)(=O)[C@H](C=O)C1CCCCC1 217734541 CVIRBGKINMUFTL-SECBINFHSA-N 204.291 1.179 30 40 BDEB CS(=O)(=O)OCC1(C#N)CCCC1 49812637 BSDWKGPJQOJEEY-UHFFFAOYSA-N 203.263 1.047 30 40 BDEB N#CC1(C(=O)NCc2ccc3c(c2)OCO3)CC1 44225576 OOVKEQQJFBYZEI-UHFFFAOYSA-N 244.250 1.335 30 40 BDEB Cn1c(C#N)cc(N)c1N1CCCCCC1 225872319 JXXVYXZUIPVIKV-UHFFFAOYSA-N 218.304 1.859 30 40 BDEB CCS(=O)(=O)c1cnc(S)c(C#N)c1C 96510083 KJDYIBVXPFTNLX-UHFFFAOYSA-N 242.325 1.344 30 40 BDEB C#CCNC(=O)CN(C)C1CCCCCC1 40477564 PRRSNZKUZWBQPN-UHFFFAOYSA-N 222.332 1.390 30 40 BDEB COc1ccccc1/C=N/C(C)(C)CO 17719454 YSMFFHAWHLIZRI-MDWZMJQESA-N 207.273 1.885 30 40 BDEB N#Cc1ccnc(N2C[C@H]3CCC[C@]3(CO)C2)c1 1888844196 WPOFWQALAGDPHI-TZMCWYRMSA-N 243.310 1.552 30 40 BDEB COc1cc(/N=C/c2ccccc2O)ncn1 12408674 QFBDJLLZZYOWKZ-NTUHNPAUSA-N 229.239 1.941 30 40 BDEB CCOC(=O)[C@@]1(C)O[C@@]12CCO[C@H](C)C2 4023292 QRRLJOPJLWRZQP-FBIMIBRVSA-N 214.261 1.276 30 40 BDEB C=C(NC(C)=O)C1=CC(=O)CC(C)(C)C1 26896965 VBUJSINFSWPPKS-UHFFFAOYSA-N 207.273 1.952 30 40 BDEB CN(CC#N)Cc1ccc(C#N)cc1F 45050225 IJANXGHSHMQEBV-UHFFFAOYSA-N 203.220 1.653 30 40 BDEB O/N=C1/[C@@H](N2CCC(O)CC2)[C@H]2CC[C@@H]1C2 100986944 OTIGUBJASOPQBM-JLYFQZOKSA-N 224.304 1.072 30 40 BDEB Cc1c(C(=O)NO)oc2c1/C(=N\O)CCC2 217594214 ZTMWZZSMHNXIKC-WDZFZDKYSA-N 224.216 1.222 30 40 BDEB COc1ccc([C@@H](C#N)OC(C)=O)cc1OC 34273141 LKNCDGJBTFTWRS-GFCCVEGCSA-N 235.239 1.832 30 40 BDEB Cc1cc(C)n(CC(C)C)c(=O)c1C#N 45922581 NZIFJFVVXJNGIV-UHFFFAOYSA-N 204.273 1.993 30 40 BDEB CS(=O)(=O)OCc1ccc(Cl)cn1 82049732 WTCGXRIUCCNDOL-UHFFFAOYSA-N 221.665 1.211 30 40 BDEB Cc1cccc(COS(C)(=O)=O)c1 147017676 BGKCJZCTFKHRBP-UHFFFAOYSA-N 200.259 1.471 30 40 BDEB O/N=C/c1cnccc1Br 91351734 DQSTYZVVGNQHMN-RUDMXATFSA-N 201.023 1.652 30 40 BDEB CN(CC#N)CCCNC(=O)OC(C)(C)C 96412978 TVXAZAJHGDFZDR-UHFFFAOYSA-N 227.308 1.357 30 40 BDEB CC[C@H](/C(=N/O)C1CC1)S(C)(=O)=O 96524588 QFCGVCIXYPMWSB-BDGYDECCSA-N 205.279 1.050 30 40 BDEB COc1cc(COC[C@@H]2CO2)cc(OC)c1 95096139 HLHSAFWXLDIMPB-GFCCVEGCSA-N 224.256 1.619 30 40 BDEB N#C[C@@H](Cc1c(F)cccc1F)C(=O)O 585656307 CJVGYPIQMUITHT-ZCFIWIBFSA-N 211.167 1.732 30 40 BDEB COc1ccc(CN/C(N)=N/C2CC2)cc1C 66246445 GBOUVNNKIAAHMQ-UHFFFAOYSA-N 233.315 1.570 30 40 BDEB N/C(=N\CCN1CCCCC1)NCC1CCC1 75583735 IDGXSJYFSJSNGQ-UHFFFAOYSA-N 238.379 1.177 30 40 BDEB CNC(=O)c1ccc(N[C@@H]2CC[C@H]2C#N)cc1F 1344282148 DNNNUFWHWLGSDK-QPUJVOFHSA-N 247.273 1.899 30 40 BDEB O=C(c1ccco1)N1CCC(=NO)CC1 9953660 GLQFXTZMGLKXKA-UHFFFAOYSA-N 208.217 1.346 30 40 BDEB in-vitro C[C@H](CCO)NC(=O)/C=C/c1ccccc1C#N 5003977 IFACTNSJBQGOLA-XUIVZRPNSA-N 244.294 1.459 30 40 BDEB C#CCNC(=O)[C@@H](C)Oc1cccc(Cl)c1 21903241 RLQHRMQOCOVEGM-SECBINFHSA-N 237.686 1.857 30 40 BDEB CCCN1C(=O)/C(=N\O)c2ccccc21 100128848 WUZACTGDMOXIHA-BENRWUELSA-N 204.229 1.622 30 40 BDEB C[C@H](CC#CCN1CCOCC1)OCCC#N 22065043 AAFUEGLNUSDCRU-CYBMUJFWSA-N 236.315 1.031 30 40 BDEB COC(=O)CCc1ccc([C@@H]2CO2)cc1 2048016 JGYZKGPUEIXHIZ-NSHDSACASA-N 206.241 1.864 30 40 BDEB N#C[C@H](Cc1ccccc1)N1CCOCC1 35229587 LRCCINITXSOQDZ-ZDUSSCGKSA-N 216.284 1.453 30 40 BDEB CC(=O)/C(=C/c1ccccc1Cl)C(N)=O 33615624 JKKNMNXSCLYGFG-TWGQIWQCSA-N 223.659 1.798 30 40 BDEB N#Cc1cccnc1OC[C@@H]1CC1(F)F 96515617 IEJFTDYYLBQFAR-QMMMGPOBSA-N 210.183 1.987 30 40 BDEB N#CCN(C(=O)Cc1ccc(F)cc1)C1CC1 57520170 IGXADQKBPRKFGI-UHFFFAOYSA-N 232.258 1.883 30 40 BDEB N#CC1CCN(Cc2ccncc2)CC1 79840152 UGZGSIQNIVOCLU-UHFFFAOYSA-N 201.273 1.817 30 40 BDEB C=C(C)C(=O)Oc1ccc(C=O)cc1OC 32216745 CPOQZWDLPWEJET-UHFFFAOYSA-N 220.224 1.989 30 40 BDEB [O-][N+]1=C(c2ccccn2)/C(=N\O)c2ccccc21 4235282 OAEWDKWNTUFBJE-QINSGFPZSA-N 239.234 1.905 30 40 BDEB O=C(NO)c1ccc(Cl)c([N+](=O)[O-])c1 16384542 OEBYWPFFGFYRNQ-UHFFFAOYSA-N 216.580 1.367 30 40 BDEB N#Cc1ccc(NCc2cccnc2)nn1 301834270 KHCUQRWDFNQBDD-UHFFFAOYSA-N 211.228 1.355 30 40 BDEB C#CCN1CCN(c2cccc(OC)c2)CC1 41634917 KVSVBWUZNCLELO-UHFFFAOYSA-N 230.311 1.450 30 40 BDEB O=C1[C@H]2CCCC3CCC[C@H](C(=O)N1O)C32 1735544 QFTIVHUUCAVAQP-ZNHWEVIXSA-N 223.272 1.577 30 40 BDEB Cc1nc(Nc2ccccc2)[nH]c(=O)c1CC#N 9939332 ORJHBRBTEHDADB-UHFFFAOYSA-N 240.266 1.888 30 40 BDEB C#CCNC(=O)CN(C)c1cc(C)cc(C)c1 48356087 DHNSKCYLJOWXOS-UHFFFAOYSA-N 230.311 1.489 30 40 BDEB C[C@@H]1[C@@]2(C#N)C(=N)N=C3O[C@@]1(C)O[C@H](C)[C@@]32C#N 102930545 CWFULRGXCRZMDM-VSFYVKOUSA-N 244.254 1.197 30 40 BDEB N#CCCn1nc(-c2ccco2)oc1=O 48441437 YQFSVFBGAUOGPD-UHFFFAOYSA-N 205.173 1.010 30 40 BDEB N#Cc1ccccc1CN1CCOC1=O 19841280 KGGVANSYVXRQRH-UHFFFAOYSA-N 202.213 1.510 30 40 BDEB in-vitro CC(C)(C)SCC/N=C(\N)NC1CC1 69775477 KXWICSAFXACCCM-UHFFFAOYSA-N 215.366 1.585 30 40 BDEB CN1CCC[C@@H](C=O)[C@H]1c1cccnc1 110754785 KVAYLFGLTIJXOZ-NWDGAFQWSA-N 204.273 1.663 30 40 BDEB C#CCOc1ccc(/C=C\[N+](=O)[O-])cc1 31440016 VPSGWNSHLGZFII-FPLPWBNLSA-N 203.197 1.946 30 40 BDEB N#C[C@@H]1CN(c2ccc(Cl)cc2)CC1=O 72206680 NWAQEUZXVVKKPZ-MRVPVSSYSA-N 220.659 1.869 30 40 BDEB O=C(O)C#Cc1ccn(C2CCCC2)n1 72339534 YCLGHYNHIZARJH-UHFFFAOYSA-N 204.229 1.434 30 40 BDEB Cc1ccc(N2CC(=O)[C@@H](C#N)C2)cc1C 72206637 AFVAIMZLZNDYQX-NSHDSACASA-N 214.268 1.832 30 40 BDEB N#Cc1ccc(Nc2nc(O)cc(=O)[nH]2)cc1 44136219 HJFLUKUOXWTIBQ-UHFFFAOYSA-N 228.211 1.091 30 40 BDEB in-vitro N#C[C@H]1CC[C@@H]1NC(=O)c1ccccc1 96347483 DKTSZQJYLGCNMM-MNOVXSKESA-N 200.241 1.719 30 40 BDEB CNc1nn(-c2ccc([N+](=O)[O-])cc2)nc1C#N 256048821 WIIWEGPUGGOVBM-UHFFFAOYSA-N 244.214 1.089 30 40 BDEB CC(C)Oc1ccccc1/C=N\n1cnnc1 297067 ONAQYNOFNFFLED-CHHVJCJISA-N 230.271 1.948 30 40 BDEB Clc1ccc(/C=N\n2cncn2)cc1 248335 WVZXERQNQLNDTH-XGICHPGQSA-N 206.636 1.814 30 40 BDEB CCC(=O)C(=O)ONc1ccc([N+](=O)[O-])cc1 1569995721 GWEKKRJADSLWAI-UHFFFAOYSA-N 238.199 1.444 30 40 BDEB N#CC1=NN[C@H](c2ccc([N+](=O)[O-])cc2)S1 5570108 BRIKWVCWXWUDPO-VIFPVBQESA-N 234.240 1.767 30 40 BDEB C=CCn1c(C(=O)O)cc2ccccc2c1=O 11692948 BGIDGQAFKMVMQZ-UHFFFAOYSA-N 229.235 1.886 30 40 BDEB N=C(N)N/N=C/c1cccc(Br)c1 1694515 HDBMYFNAHBEHSA-LFYBBSHMSA-N 241.092 1.266 30 40 BDEB CN1CCN([C@@H](C#N)c2ccc(O)cc2)CC1 20268569 PMWBLBVQEKZKNT-ZDUSSCGKSA-N 231.299 1.204 30 40 BDEB in-vitro CC(=O)Nc1cccc(C(=O)/C=C/N(C)C)c1 12395565 AIWCFDGABJPHDI-BQYQJAHWSA-N 232.283 1.903 30 40 BDEB in-vitro O=C1C=CC(=O)c2nc3ccccc3nc21 1574054 VTDZHIDOWNMJFC-UHFFFAOYSA-N 210.192 1.565 30 40 BDEB N#Cc1c(F)c(F)c(NN)c(F)c1F 1673812 SSQQYBZQQRUNFG-UHFFFAOYSA-N 205.114 1.400 30 40 BDEB CC(=O)N1CCc2ccccc2[C@H]1C#N 4178754 WIFZRHAHUBRQRM-GFCCVEGCSA-N 200.241 1.656 30 40 BDEB C/N=C(/NCCOC)NCCC1CCCC1 95350500 XGDXVZYVQVHZCT-UHFFFAOYSA-N 227.352 1.378 30 40 BDEB C#CCN(CC)C(=O)Nc1cccnc1OC 56517445 JXEDQRUQNDFDOK-UHFFFAOYSA-N 233.271 1.577 30 40 BDEB N#Cc1ccccc1CN1CCC(N)CC1 36753999 IMAZFCOYFILFJT-UHFFFAOYSA-N 215.300 1.481 30 40 BDEB CC[C@H](CO)N/C(C)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C 3984893 DTEXUFBRQZUASL-XYBLSWDMSA-N 237.343 1.866 30 40 BDEB biogenic C=CCSc1nnnn1C[C@H]1CCCO1 65501292 GLOOIOIXIRNMRG-MRVPVSSYSA-N 226.305 1.130 30 40 BDEB CCOC(=O)c1cnn(-c2ccncc2)c1C#N 66351559 ITOJQBVQHMPFHX-UHFFFAOYSA-N 242.238 1.316 30 40 BDEB C[C@H](CC#N)C(=O)c1ccc2c(c1)OCC(=O)N2 96190879 RHRAFOYZGUFMCB-MRVPVSSYSA-N 244.250 1.750 30 40 BDEB N#C[C@@H](OC(=O)CCCCc1cn[nH]n1)C1CC1 97117269 PLSWPHCZOIESNY-LLVKDONJSA-N 248.286 1.363 30 40 BDEB C#CCNC(=O)CCOc1ccc(C)c(C)c1 44670503 KWYZIHZIGMNCJR-UHFFFAOYSA-N 231.295 1.822 30 40 BDEB CC(C)(C)OC(=O)N[C@H]1CCN(CC#N)C1 78611062 NZYPONCURLETLB-VIFPVBQESA-N 225.292 1.109 30 40 BDEB O=C(O)C#Cc1cc(F)c(F)c(F)c1 70835976 HPVMBLAMODGPBJ-UHFFFAOYSA-N 200.115 1.540 30 40 BDEB C=CCSc1nc2ccccc2c(=O)n1O 35170738 CFJMLCXJRFRJTH-UHFFFAOYSA-N 234.280 1.912 30 40 BDEB Cc1ccccc1N1CC(=O)[C@H](C#N)C1 72206616 AWSCKMVNRFCQAO-SNVBAGLBSA-N 200.241 1.524 30 40 BDEB CC[C@@H](/C(=N/O)c1ccccc1)S(C)(=O)=O 96524549 HENHMJOUPTXKEC-IUZMTQGWSA-N 241.312 1.688 30 40 BDEB C=CCN1Cc2c(cnn2C)[C@H](COC)C1 96068254 LPUPKMGQZCHHII-JTQLQIEISA-N 221.304 1.152 30 40 BDEB COC1=C[C@H](/C=N/O)[C@](Cl)(OC)C=C1 95931625 PTRFXBFONBCLFF-NYRSXHEDSA-N 217.652 1.744 30 40 BDEB N#Cc1cc(Br)cc([N+](=O)[O-])c1O 2581340 LWHWSXVTGCREDO-UHFFFAOYSA-N 243.016 1.935 30 40 BDEB N#CCn1nc(-c2cccs2)n(C2CC2)c1=O 90591199 HYPAFBFCHBXPEG-UHFFFAOYSA-N 246.295 1.632 30 40 BDEB NOC(=O)[C@](O)(c1ccccc1)C1CCCCC1 16922449 CJKHSDYJPPOCKC-AWEZNQCLSA-N 249.310 1.871 30 40 BDEB C#CCOC[C@@H]1CO[C@@H](c2ccccc2)O1 2144175 YHOZGENVBRZLQX-CHWSQXEVSA-N 218.252 1.750 30 40 BDEB N#CCS(=O)(=O)c1ccccc1Cl 117547 ITUDCEPQACNIEN-UHFFFAOYSA-N 215.661 1.637 30 40 BDEB C#C[C@@](C)(O)[C@H]1C[C@@H](CC(=O)O)C1(C)C 2045305 FZCUXHXSOMOLQL-HOTUBEGUSA-N 210.273 1.508 30 40 BDEB C=CCNC(=O)C(=O)NCCC1CCCCC1 6295760 PQTNNRFMLKLHAZ-UHFFFAOYSA-N 238.331 1.375 30 40 BDEB CC(=O)C1=C(O)C(=O)O[C@@H]1c1cccc(F)c1 6563159 CWMDMZQSGWDGDV-LLVKDONJSA-N 236.198 1.825 30 40 BDEB COC(=O)/C(O)=C/C(=O)c1ccccc1OC 100010440 HXYIVNRLBKLHPX-YFHOEESVSA-N 236.223 1.493 30 40 BDEB COC[C@@H](O)CNc1cc(Cl)ccc1C#N 70590139 OIGVHWSTTUSETO-JTQLQIEISA-N 240.690 1.631 30 40 BDEB C=CCN1[C@H]2CCCC[C@@H]2OC[C@@]1(C#N)CO 306145947 WWRNRXYOPCEPFW-RWMBFGLXSA-N 236.315 1.070 30 40 BDEB CC(C)(C)N/N=C1\N=C(N)c2ccccc21 70503734 QWSGBQJFCFCUNQ-UHFFFAOYSA-N 216.288 1.455 30 40 BDEB C#CCNC(=O)c1cc(-c2ccc(C)s2)[nH]n1 32795572 SPGWUCQBZVTYCZ-UHFFFAOYSA-N 245.307 1.810 30 40 BDEB CC[C@H]1CCc2[nH]c(=O)c(C#N)cc2C1 43404445 ZEZAADUKABWSRG-QMMMGPOBSA-N 202.257 1.761 30 40 BDEB in-vitro CCNC(=O)C[n+]1csc2ccccc21 5591703 DFPIXIHTKUASDZ-UHFFFAOYSA-O 221.305 1.325 30 40 BDEB N#CCCN1CCN(c2ccccc2O)CC1 23623077 BAUVGGPBYYQJMN-UHFFFAOYSA-N 231.299 1.428 30 40 BDEB CC1(C)C[C@@]2(C)OC(=N)[C@@]1(C#N)C2(C#N)C#N 100548361 PERGIMFAIDAJHC-ZYHUDNBSSA-N 228.255 1.726 30 40 BDEB CCOc1ccc(/C(=N\O)[C@@H](C)NO)cc1 100971631 ZUQNRFAANVNQML-KXVPCBDSSA-N 224.260 1.631 30 40 BDEB CN(CCC#N)Cc1ccc(C(N)=O)cc1 32772182 BMULVJLALRGNLS-UHFFFAOYSA-N 217.272 1.131 30 40 BDEB Cc1ccc(S(=O)(=O)OCC[C@H]2CO2)cc1 2581377 OOCUYWYPDMKZOQ-JTQLQIEISA-N 242.296 1.489 30 40 BDEB C=CCNC(=S)NN(C)c1ccccc1 6638184 MOSHKFMSBJROIS-UHFFFAOYSA-N 221.329 1.688 30 40 BDEB NCCCCC/C(=N/O)c1ccncc1 6744316 FAAONTRXMLCVEX-KAMYIIQDSA-N 207.277 1.779 30 40 BDEB CC[C@@H](CO)NC(=O)Nc1cccc(C#N)c1 35234361 MOXUBMPPZVYWNZ-JTQLQIEISA-N 233.271 1.451 30 40 BDEB C/N=C(/NCc1ccc(F)cc1)NC1CC1 72270948 IHBGWNTZLWUTCI-UHFFFAOYSA-N 221.279 1.653 30 40 BDEB C=CCCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1 85006750 WLGFLSDIZQDXAE-BDAKNGLRSA-N 211.261 1.322 30 40 BDEB COCCN1C(=O)[C@@H](CC#N)c2ccccc21 218782955 UNPPZETVUSCGLO-NSHDSACASA-N 230.267 1.677 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@H]2C=O 575440836 KVXGPSXMRBGJBY-GUBZILKMSA-N 225.288 1.831 30 40 BDEB Cc1ccc(-n2cnnn2)cc1OCCCC#N 15081697 QLHCMPWNPJDIFX-UHFFFAOYSA-N 243.270 1.653 30 40 BDEB C=C(C)C(=O)O[C@@H](C)C(=O)OCC(C)C 1698691 YOJJQENMQOMOTE-VIFPVBQESA-N 214.261 1.693 30 40 BDEB CC(=O)C1=CC(=O)c2ccccc2C1=O 1703284 LKDQLNOZQAMIOG-UHFFFAOYSA-N 200.193 1.581 30 40 BDEB C=CCc1c(C)nc(SCC(=O)O)nc1O 9482624 FKBUJDBICCEBRE-UHFFFAOYSA-N 240.284 1.396 30 40 BDEB C=CCSc1nnc(Cc2ccccc2)n1N 409104915 LCHRBZNWELMLPN-UHFFFAOYSA-N 246.339 1.861 30 40 BDEB CC(C)C(=O)O/N=C(\N)Cc1ccccc1 226102570 CMGRRUUACXFKTO-UHFFFAOYSA-N 220.272 1.701 30 40 BDEB N#C[C@H](NC(=O)C1CC1)c1ccc2c(c1)OCO2 49831694 NNMDSYSHVUDVCL-JTQLQIEISA-N 244.250 1.506 30 40 BDEB CS(=O)(=O)c1cccc(C2(C#N)CC2)c1 238393977 NNTBXGUGSRGZSQ-UHFFFAOYSA-N 221.281 1.645 30 40 BDEB COc1cc(F)c(CC#N)cc1[N+](=O)[O-] 97447157 ZNNRIJZENIHQDZ-UHFFFAOYSA-N 210.164 1.809 30 40 BDEB CC#CCN(C)[C@H]1CCCC[C@@H]1S(C)(=O)=O 81097522 NVQFGVRVOUJJPG-RYUDHWBXSA-N 243.372 1.297 30 40 BDEB CN(C)c1ccc(/C=N\n2cncn2)cc1 248311 NECGAXLNFDLAID-QPEQYQDCSA-N 215.260 1.226 30 40 BDEB O=C1c2ccccc2C(=O)N1CC#CCl 5239668 IWVLCIYLOYYRRY-UHFFFAOYSA-N 219.627 1.482 30 40 BDEB N/N=C/C(=O)c1cccc(Br)c1 16386128 TWFYDMJZIVBQQA-VZUCSPMQSA-N 227.061 1.576 30 40 BDEB N#Cc1cccc(NC(=O)C2(C#N)CC2)c1 156826009 JUVGANVMOUTFKW-UHFFFAOYSA-N 211.224 1.801 30 40 BDEB N#Cc1nc(-c2ccccc2)nc(O)c1C#N 17111476 IUZKKBQIXSPYRJ-UHFFFAOYSA-N 222.207 1.593 30 40 BDEB N#CC(C#N)=NNc1cccc([N+](=O)[O-])c1 493799 OVCCZAXWEQHDMP-UHFFFAOYSA-N 215.172 1.410 30 40 BDEB N#Cc1cnc(NNc2cccc(F)n2)nc1 1395952 JNLADFPSFPGBEN-UHFFFAOYSA-N 230.206 1.321 30 40 BDEB Cc1ccc(/C=N\N=C2/NC(=O)[C@@H](C)S2)cc1 9189471 REPACSONFWLYSC-VAENJDROSA-N 247.323 1.936 30 40 BDEB Cc1nnc(N2CCO[C@H](C)C2)c(C#N)c1C 29441060 QNINGFWEMJCSIQ-MRVPVSSYSA-N 232.287 1.190 30 40 BDEB C=CCN[C@@H](Cc1ccccc1)C(=O)O 38874854 HSASCPKHTQHHLP-NSHDSACASA-N 205.257 1.458 30 40 BDEB O/N=C(/CN1CCOCC1)c1ccccc1 4697309 UBAXQEDBBHSFET-SEYXRHQNSA-N 220.272 1.197 30 40 BDEB COc1cc(CCC=O)cc(OC)c1O 14817916 DPEYEJOFAHQWJI-UHFFFAOYSA-N 210.229 1.541 30 40 BDEB biogenic,in-vitro CC(C)C[C@H](C/N=C(\N)NC(C)C)N(C)C 69569133 XYDWQBUCAVKRGE-LLVKDONJSA-N 228.384 1.275 30 40 BDEB Cc1ccc(N2CC(=O)[C@@H](C#N)C2)cc1 72206622 MITGKUVDEUIDBZ-JTQLQIEISA-N 200.241 1.524 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@H]1O[C@H]21 1535641596 ILMOZNJZHIYVRD-BZNPZCIMSA-N 211.261 1.393 30 40 BDEB CCCNS(=O)(=O)c1ccc(F)c(C#N)c1 70798383 WACOPVSFHDDXRV-UHFFFAOYSA-N 242.275 1.386 30 40 BDEB N#Cc1cn[nH]c1NC(=O)C1CCCCC1 72260314 YEFRVTVFDZSHTA-UHFFFAOYSA-N 218.260 1.800 30 40 BDEB CC(C)(C)C(=O)NCC#CCN1CCCCC1 75164744 QIPCOLKGNZCAEL-UHFFFAOYSA-N 236.359 1.638 30 40 BDEB CC/N=C(/N)N1CC[C@@H](c2ccco2)C1 195534118 YDUAYSVIJSLEBZ-SECBINFHSA-N 207.277 1.404 30 40 BDEB NC(=S)N/N=C1/CCC[C@@H](C(F)(F)F)C1 17380545 SOAURHMELIEDKY-AQDKTIEOSA-N 239.266 1.928 30 40 BDEB C#CCN(CC#C)C(=O)c1cccc(C(=O)O)c1 97022392 GBWUJDMLQAPBAR-UHFFFAOYSA-N 241.246 1.093 30 40 BDEB O=C1NC(=O)/C(=C/C(=O)c2ccccc2)S1 12139912 WMECVLYOWRREFC-TWGQIWQCSA-N 233.248 1.736 30 40 BDEB CC1(C)OB(c2cccc3ncnn23)OC1(C)C 206107455 YKIJKVJHIPKXAW-UHFFFAOYSA-N 245.091 1.029 30 40 BDEB CC(C)(O)/C=C\B1OC(C)(C)C(C)(C)O1 203990421 FBCZPBPTNCLUII-FPLPWBNLSA-N 212.098 1.945 30 40 BDEB COc1ccc(N(C)C(=O)C2(C#N)CC2)cc1 156927845 UXLIALLUISWGFY-UHFFFAOYSA-N 230.267 1.962 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](C#N)CC1=O 953067573 CSBFLLVVHGRIGL-QMMMGPOBSA-N 224.260 1.684 30 40 BDEB CCCC(=O)/C(=C\N(C)C)C(=O)OCC 100550797 SJQPDMAJOTXKPI-CMDGGOBGSA-N 213.277 1.364 30 40 BDEB in-vitro O=C(/C=C/Nc1ccccc1)C1C(=O)CCC1=O 100672255 QVCKDSPDOQOMCH-CMDGGOBGSA-N 243.262 1.730 30 40 BDEB Cc1nc(C(=O)NC(C)(C)C)ccc1C#N 40505931 MLVFCDTUTWESJL-UHFFFAOYSA-N 217.272 1.790 30 40 BDEB C[C@H](C#N)NCc1ccc2c(c1)OCO2 20177488 WWFALCGFYXVWLG-MRVPVSSYSA-N 204.229 1.417 30 40 BDEB N#CCSc1nnnn1C1CCCCC1 36398024 WLSOPKUFJINRMI-UHFFFAOYSA-N 223.305 1.794 30 40 BDEB O=C(COc1ccc(Br)cc1)NO 4548588 ZFQNABYNZGTXCR-UHFFFAOYSA-N 246.060 1.333 30 40 BDEB C#Cc1cccc(N(CC(=C)C)CC(=O)NC)c1 69592972 CPMVWGBFNWEWRQ-UHFFFAOYSA-N 242.322 1.796 30 40 BDEB C=CCNS(=O)(=O)Cc1ccc(C#N)cc1 9912570 JKOIKXIFXHZMLH-UHFFFAOYSA-N 236.296 1.164 30 40 BDEB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H]2C=O)cc1 217995082 ZOKJHZWUXBBWLS-MWLCHTKSSA-N 224.281 1.356 30 40 BDEB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(C#N)C=O)cc1 217984351 XYFBLLBNKIJAJS-VXGBXAGGSA-N 249.291 1.250 30 40 BDEB C[C@]1(O)CC(=O)C=C(c2ccccn2)C1 40538550 CXJWXXKFSLZCRC-GFCCVEGCSA-N 203.241 1.579 30 40 BDEB CC(C)(O)CNC(=O)c1ccc(C#N)cc1 83466860 HJKPILCNRHRTNF-UHFFFAOYSA-N 218.256 1.059 30 40 BDEB CCc1ccc2c(C)nc(N=C(N)N)nc2c1 16971165 BQGDCAZJDWUBGE-UHFFFAOYSA-N 229.287 1.406 30 40 BDEB C=CCNC(=O)c1cncn1-c1ccccc1 21782443 SRTOSWHBROVRFH-UHFFFAOYSA-N 227.267 1.788 30 40 BDEB CCOC(=O)/C(C#N)=N/Nc1ccc(OC)cc1 492749 TWYQKCVYLPBHNO-RVDMUPIBSA-N 247.254 1.550 30 40 BDEB CC(C)Oc1ncnc(OC(C)C)c1C#N 1857793382 PGJCSJMQLIVMBT-UHFFFAOYSA-N 221.260 1.923 30 40 BDEB COc1ccc(/C=C\C(=O)C(=O)O)cc1 4743817 SHVBLFWLPMOIIO-DAXSKMNVSA-N 206.197 1.362 30 40 BDEB COC(=O)C1=C(C)N/C(=C\c2ccccn2)C1=O 108929954 OOCBTKQOMPBARF-YFHOEESVSA-N 244.250 1.042 30 40 BDEB N#CCN(C(=O)c1ccccc1F)C1CC1 57498986 UDXBQQVPYOOMMD-UHFFFAOYSA-N 218.231 1.954 30 40 BDEB C=CCNC(=O)/C=C/c1cnc2ccccc2n1 3363976 QCYHMVIEHBYVEK-BQYQJAHWSA-N 239.278 1.945 30 40 BDEB CCCCNC(=O)[C@H](C#N)c1nc(C)cc(C)n1 89954734 YJGQOTRDCMBXLG-LLVKDONJSA-N 246.314 1.617 30 40 BDEB CN1CCN([C@@H]2/C(=N/O)Cc3ccccc32)CC1 22873811 OBTAGPXFWCVQPM-MRPLLJTBSA-N 245.326 1.361 30 40 BDEB C=C[C@](C)(CC(=O)O)NC(=O)OC(C)(C)C 72481794 OJUKQCSALXKTPH-LLVKDONJSA-N 229.276 1.931 30 40 BDEB CC(=O)[C@@H](C#N)C(=S)NC(=O)c1ccccc1 73658747 JMSWYZCHWHNWJZ-SNVBAGLBSA-N 246.291 1.473 30 40 BDEB COCCOc1ccc(/C(C)=N\O)cc1OC 19502396 PLRRKXIAYZAXDU-LCYFTJDESA-N 239.271 1.919 30 40 BDEB CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/[C@H](C)O 4096339 KPQMCAKZRXOZLB-BXQPDHIASA-N 224.300 1.600 30 40 BDEB biogenic,in-vitro N#Cc1ccc(C(=O)NCCn2ccnc2)cc1 41816226 MJKJVFLOFBXSHI-UHFFFAOYSA-N 240.266 1.185 30 40 BDEB C=C(C)CN1CCN(C(=O)N(CC)CC)CC1 48042145 DNTOUZGSFFQKFF-UHFFFAOYSA-N 239.363 1.642 30 40 BDEB CC1(C)C[C@@H]2C[C@@](C)(CN2CC#CCO)C1 2101278 QBGALNXQANLJMS-TZMCWYRMSA-N 221.344 1.883 30 40 BDEB biogenic CCO[C@H](C)/C(O)=N/c1nc(C)nn1C 97374339 KWTZXUSRUAPVIF-ZCFIWIBFSA-N 212.253 1.137 30 40 BDEB N#C[C@@H](c1ccccc1)c1ccc(O)nn1 4023607 LDLGQISZEHFROU-JTQLQIEISA-N 211.224 1.838 30 40 BDEB CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CC1=O 71606518 NICVZJAVRBPUME-TWGQIWQCSA-N 240.303 1.252 30 40 BDEB C=CCNC(=O)C[C@H](NC(C)=O)c1ccccc1 8316821 DUNBSSVUCPTBNX-ZDUSSCGKSA-N 246.310 1.556 30 40 BDEB N#CC1CCN(C(=O)Cc2cccnc2)CC1 259439896 MZQVBUOFXNZOAN-UHFFFAOYSA-N 229.283 1.386 30 40 BDEB CNC1CCN(Cc2ccccc2C#N)CC1 72203903 JANOZAASNGHBLJ-UHFFFAOYSA-N 229.327 1.742 30 40 BDEB COc1ccc2nc(NN)c(C#N)cc2c1 199760657 HEDNXRLIUIVWBB-UHFFFAOYSA-N 214.228 1.401 30 40 BDEB N#Cc1ccc([C@H]2NC3(CCC3)NC2=O)cc1 90567209 AXPATBYEBHZYBJ-LLVKDONJSA-N 227.267 1.199 30 40 BDEB CCc1ccc(-n2nc(C#N)c(NC)n2)cc1 256046500 GFUBQXVJOVBGNG-UHFFFAOYSA-N 227.271 1.743 30 40 BDEB C[C@@H](CC(=O)O)NC(=O)c1ccc(CC#N)cc1 262081920 KIJDBSBBCXJRME-VIFPVBQESA-N 246.266 1.346 30 40 BDEB c1ccc(B2OCCO2)c(CN2CCCC2)c1 195760881 DDCNEQCPBUFOIJ-UHFFFAOYSA-N 231.104 1.024 30 40 BDEB CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccco1 19927644 FLNMIYMKGUMBTR-LLVKDONJSA-N 234.255 1.839 30 40 BDEB N#Cc1ccccc1CN1CCC[C@H](O)C1 20941333 DUGBIJCQRKDHGK-ZDUSSCGKSA-N 216.284 1.515 30 40 BDEB COc1cc(C#N)cc(Cl)c1OCC(N)=O 1002041 JGVAJYGWYNZDID-UHFFFAOYSA-N 240.646 1.084 30 40 BDEB C=CCNC(=O)C[C@H](C)NC(=O)c1ccccc1 25378729 OINIDVNNEZAZOK-NSHDSACASA-N 246.310 1.497 30 40 BDEB C[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)CC(C)(C)C 84686929 WGBZBDVVWOWUEV-HTQZYQBOSA-N 233.333 1.975 30 40 BDEB Cc1nnc(=O)[nH]c1N/N=C/c1ccccc1F 3946830 LWOUCJYPAWIFSW-AWNIVKPZSA-N 247.233 1.058 30 40 BDEB Cc1ccc(S(=O)(=O)CC#N)c(F)c1 67172792 JTTHSGWSIZDRHR-UHFFFAOYSA-N 213.233 1.431 30 40 BDEB C#CCN(CC#C)C(=O)CCCn1cccc1 96487109 COIROWOQLMGACH-UHFFFAOYSA-N 228.295 1.363 30 40 BDEB CCCNS(=O)(=O)c1cccc(C#N)c1 7376510 ANKGIYWHSRXDTE-UHFFFAOYSA-N 224.285 1.247 30 40 BDEB C[C@H](C#N)NC(=O)c1cccc2c1ccn2C 69537495 NUDQISUORQPHMQ-SECBINFHSA-N 227.267 1.820 30 40 BDEB C#CCN(CC1CC1)c1cc(C)ncn1 95994762 LYHAFHMWNMWQSY-UHFFFAOYSA-N 201.273 1.635 30 40 BDEB N#C[C@@H]1CN(c2ccccc2F)CC1=O 72206661 YBDQFPVAGVTPSR-MRVPVSSYSA-N 204.204 1.355 30 40 BDEB Cc1nc(N2CCN(C(C)C)CC2)ccc1C#N 72224744 WWKZRHDSTMICMU-UHFFFAOYSA-N 244.342 1.792 30 40 BDEB C#CCNC(=O)C1=NO[C@H](c2ccccc2)C1 49084263 IRCSWFYRFYTHIV-LBPRGKRZSA-N 228.251 1.253 30 40 BDEB N#Cc1ccccc1CN1CCC(CN)CC1 44513195 UXBPNBNYACSNIV-UHFFFAOYSA-N 229.327 1.729 30 40 BDEB N#Cc1ccc(N2CCC[C@H](O)C2)c(F)c1 40452484 MEUFQXHQAZLQGD-JTQLQIEISA-N 220.247 1.658 30 40 BDEB CCOC(=O)/C(Cl)=N/N=c1\[nH]ccs1 97957433 ACVQAUVOTADDEL-YHYXMXQVSA-N 233.680 1.092 30 40 BDEB COc1ccc(COC[C@@H]2CO2)cc1F 95096203 XPKMZEIUASIGBH-SECBINFHSA-N 212.220 1.750 30 40 BDEB N#CC1CN(c2ccc(Br)cn2)C1 575608011 XJGPYCMVLZXOOW-UHFFFAOYSA-N 238.088 1.804 30 40 BDEB Cc1cc(C#N)ccc1C(=O)N1CCC[C@H]1CO 133432503 BBUPNHVMPNLDLO-LBPRGKRZSA-N 244.294 1.464 30 40 BDEB CC(F)(F)COS(=O)OCC(C)(F)F 1083812953 OJYFSQFIARRZNC-UHFFFAOYSA-N 238.202 1.909 30 40 BDEB N#Cc1cc(N)ccc1N1CCC(O)CC1 41020150 VXSRJNOLMKZWDC-UHFFFAOYSA-N 217.272 1.102 30 40 BDEB in-vitro CN(C)c1ccc(/C=N/NC(=S)C#N)cc1 5549622 ACORDTKZJCRXEX-MDWZMJQESA-N 232.312 1.527 30 40 BDEB Cc1nc(C(=O)NC[C@H]2CCCO2)ccc1C#N 32815620 MNAMJYSFIJQRJO-LLVKDONJSA-N 245.282 1.171 30 40 BDEB CC(=O)O[C@H]1CC[C@@H]2O[C@@H]2CC[C@@H]1OC(C)=O 995508 DDOPOVHQTMCWBV-FIQHERPVSA-N 242.271 1.191 30 40 BDEB C[C@@H]1C[C@@H](c2ccccc2)S(=O)(=O)O1 1713411 KDGYKVSZCSEMCW-SCZZXKLOSA-N 212.270 1.866 30 40 BDEB CC1CCC(O)(Cn2cnc(C#N)n2)CC1 95974820 CWUCKWLPHZEFDR-UHFFFAOYSA-N 220.276 1.091 30 40 BDEB Cc1cccc(-n2nc(CC#N)c(C#N)c2N)c1 3328762 SVPIMNKODWXZSK-UHFFFAOYSA-N 237.266 1.701 30 40 BDEB COC(=O)Cc1c(C#N)[nH]c2ccccc12 38221272 LEDILVMPJPKEKL-UHFFFAOYSA-N 214.224 1.755 30 40 BDEB C#C[C@@H](C)OC(=O)c1sccc1OC 96442465 KMODCAIAHFLGLJ-SSDOTTSWSA-N 210.254 1.935 30 40 BDEB CCOC(=O)N1[C@H](C#N)COCC1(C)C 95883675 GTORJVLRKZFKMV-MRVPVSSYSA-N 212.249 1.146 30 40 BDEB C#CCOc1ccc(CC(=O)OC)cc1 308807978 PEYFEVJNPRAYKN-UHFFFAOYSA-N 204.225 1.414 30 40 BDEB C=CCN(CC=C)C[C@@H](O)Cn1ccc(C)n1 5748607 ZNCPAHRXDPXRCK-CYBMUJFWSA-N 235.331 1.226 30 40 BDEB CCNC(=O)O/N=C(\C)C(=O)c1ccccc1 16681716 JTUKVTNRORDIMR-NTEUORMPSA-N 234.255 1.991 30 40 BDEB CC1(C)OB(c2cccn3ncnc23)OC1(C)C 203572069 FNSXWGLWYTWHMF-UHFFFAOYSA-N 245.091 1.029 30 40 BDEB N#Cc1cccnc1NCCn1cccn1 42351541 UNZXAYVUZAOFHE-UHFFFAOYSA-N 213.244 1.262 30 40 BDEB C#CCOCO[C@@H](C#N)C(C)(C)Cl 3047998 GXGBTIGSSBXGKP-QMMMGPOBSA-N 201.653 1.520 30 40 BDEB N#CCCN1CCC(=O)c2ccccc21 4823371 GGVGIYQJERUJHT-UHFFFAOYSA-N 200.241 1.993 30 40 BDEB CC(=O)C1=C(C)NC(=N)N[C@H]1c1ccccc1 6395186 GFBIRFMQOAPZGF-LBPRGKRZSA-N 229.283 1.718 30 40 BDEB C/C=C\C=N/NC(=N)C(=N)N/N=C/C=C\C 8616751 RCNNYJZVPXSOTN-QWRBTCAYSA-N 220.280 1.244 30 40 BDEB C[C@@H]1CCCCN1CC(=O)N[C@@](C)(C#N)C1CC1 7016516 YFYWPGZJCQBLLV-RISCZKNCSA-N 249.358 1.669 30 40 BDEB C=CCNC(=O)c1cn(C)c2ccccc2c1=O 408713180 NEBNVQLHKLZRBQ-UHFFFAOYSA-N 242.278 1.454 30 40 BDEB CN(C)C/C(=N/O)C(=O)Nc1ccccc1 15850509 BORPTPIFEMKIHM-RAXLEYEMSA-N 221.260 1.017 30 40 BDEB C#CCN(Cc1ccccc1)C[C@@H](C)O 71921809 TWOMFPSSDRDFID-GFCCVEGCSA-N 203.285 1.503 30 40 BDEB N#Cc1ccc(N2CCC[C@@H](N)C2=O)cc1 70061720 GEUQEZOZOARJDO-LLVKDONJSA-N 215.256 1.012 30 40 BDEB in-vitro CCOc1ccccc1[C@@H]1CNC[C@@H]1C#N 409423627 TVGIFDQNFQPSEW-CMPLNLGQSA-N 216.284 1.912 30 40 BDEB N#Cc1c(N)cc(N)nc1OC1CCCCC1 44018778 YCKAWPCTADPGHZ-UHFFFAOYSA-N 232.287 1.829 30 40 BDEB C=CCCC(=O)N1CC[C@H](N2CCOC2=O)C1 618256168 DRYPODHTNPSPRA-JTQLQIEISA-N 238.287 1.006 30 40 BDEB N#Cc1ccc2sc(C(=O)O)nc2c1 1083813822 SINKYMYEUNZXPG-UHFFFAOYSA-N 204.210 1.866 30 40 BDEB CNc1nc(B2OC(C)(C)C(C)(C)O2)cs1 206115599 CNGNKBLFWMPQQO-UHFFFAOYSA-N 240.137 1.484 30 40 BDEB CC(=O)O/N=C/c1c(Cl)nc2sccn12 166585 IPQYXNLNDLHWAC-ONNFQVAWSA-N 243.675 1.946 30 40 BDEB C=C1N(N(C(C)=O)C(C)=O)C(=O)O[C@]1(C)CC 1427175 GJJXTCNUCOHXOB-LLVKDONJSA-N 240.259 1.431 30 40 BDEB C=CCCC(=O)NC[C@@](C)(COC)OC 618254978 IWWJQUKAPQHELK-NSHDSACASA-N 215.293 1.120 30 40 BDEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(C)C)CCO2 2055714783 RKALTHODCBOISW-UPJWGTAASA-N 225.332 1.829 30 40 BDEB N#Cc1c(N)[nH]c(=S)c(C#N)c1C1CC1 13577365 OHVJVGKSMBBXFE-UHFFFAOYSA-N 216.269 1.947 30 40 BDEB N#Cc1ccc(NC(=O)NCCCO)cc1 32779384 LGTIYDQISRNFBX-UHFFFAOYSA-N 219.244 1.062 30 40 BDEB CC(=O)OC1=CC(=O)c2ccccc2C1=O 1662321 QHISPATYFAPAKC-UHFFFAOYSA-N 216.192 1.513 30 40 BDEB in-vitro CCN(CC)c1ccc(/C=N/NC)c(O)c1 3265439 QNLWHGFRAWLJSR-NTEUORMPSA-N 221.304 1.792 30 40 BDEB N#CCn1ccc(=O)c2ccc(F)cc21 64874584 UARFNSHQFNGZRS-UHFFFAOYSA-N 202.188 1.664 30 40 BDEB C=C(Cl)CN1CCC(NC(=O)C(C)C)CC1 61022856 OKZJINLUZDABRT-UHFFFAOYSA-N 244.766 1.976 30 40 BDEB N#Cc1ccccc1S(=O)(=O)N1CCCC1 7308298 CWLJOGMEQPNZOF-UHFFFAOYSA-N 236.296 1.343 30 40 BDEB O/N=C(\c1ccccc1)C1CCNCC1 41124549 OBPYVFNUOYMAHE-WYMLVPIESA-N 204.273 1.865 30 40 BDEB CCCCn1cc(CN=C(NC)NC)c(C)n1 97230606 HNCHTLPKNVVVOT-UHFFFAOYSA-N 237.351 1.286 30 40 BDEB C=C[C@H](O)[C@H](n1cncn1)C1(Cl)CC1 255187600 FOIRZRUXFQPCRJ-YUMQZZPRSA-N 213.668 1.138 30 40 BDEB C=C(/C=N/n1cncn1)/C(=C\C=C/C)OC 16137333 OPNHPGCWEVNHHZ-PJBACZOWSA-N 218.260 1.775 30 40 BDEB CCOC(=O)[C@@]1(C#N)C(C)(C)C1(C#N)C#N 1638519 RLFHBAXSRXSCHB-NSHDSACASA-N 217.228 1.133 30 40 BDEB COC(=O)[C@@H]1O[C@@H]1c1ccc(OC)c(OC)c1 1699624 TVJWKSMUDASVSJ-GHMZBOCLSA-N 238.239 1.317 30 40 BDEB O=S1(=O)OC(F)(F)C(F)(F)C1(F)F 135915406 FXQDAGRCXVGSAX-UHFFFAOYSA-N 230.085 1.167 30 40 BDEB CSc1nc2ccccn2c(=N)c1C#N 96137216 YANAELJDQQTMHP-UHFFFAOYSA-N 216.269 1.407 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1CCCO1 620306698 NKYYHFMFOMPFPG-TUAOUCFPSA-N 221.300 1.875 30 40 BDEB NC(=O)c1cccc2c1-c1ccccc1/C2=N\O 100421352 YEPGCANJRYLSJC-DTQAZKPQSA-N 238.246 1.993 30 40 BDEB C=CCN1C(=O)[C@H]2CC(C)=CC[C@H]2C1=O 104394452 KJIUXRIHBJRJEP-ZJUUUORDSA-N 205.257 1.514 30 40 BDEB C=CCNCc1ccccc1OCC(=O)O 62716840 PUXQIPKFCSTBQK-UHFFFAOYSA-N 221.256 1.426 30 40 BDEB CC1=NNC(=O)[C@@H]1[C@@H](c1ccco1)C(C#N)C#N 100703254 OMHMIRFZCTWHGZ-WDEREUQCSA-N 242.238 1.148 30 40 BDEB N#CCOC(=O)c1cnn(Cc2ccccc2)c1 12853211 MVPJWMQQCYXSLY-UHFFFAOYSA-N 241.250 1.612 30 40 BDEB Cc1ccc2nc(SCC#N)n(N)c(=O)c2c1 71327774 HNPKSNQOGVQBBH-UHFFFAOYSA-N 246.295 1.034 30 40 BDEB CCOC(=O)[C@]1(C)O[C@@]12CCO[C@H](C)C2 4023293 QRRLJOPJLWRZQP-DVVUODLYSA-N 214.261 1.276 30 40 BDEB biogenic CCc1nc(CC(=O)N[C@H](C#N)CC)cs1 71924373 QUOPJZJLYZXOBB-QMMMGPOBSA-N 237.328 1.666 30 40 BDEB COCCCNc1ccc(N)cc1C#N 20135056 QJWYEHXNXLBAQS-UHFFFAOYSA-N 205.261 1.589 30 40 BDEB CC1(C)OB([C@H](N)CC(F)F)OC1(C)C 195881792 BYCSUJSTVXNSSJ-ZCFIWIBFSA-N 221.056 1.600 30 40 BDEB C#CCn1c([C@@H](C)NC(C)=O)nc2ccccc21 40187789 LMIKKINYOFCAAV-SNVBAGLBSA-N 241.294 1.867 30 40 BDEB COc1ccc(COc2noc(N)c2C#N)cc1 225849989 OYKKIEPNGLHOKV-UHFFFAOYSA-N 245.238 1.716 30 40 BDEB CCS(=O)(=O)C/C(=N/O)c1ccc(F)cc1 96524461 GEGUQMDGGSRDGZ-BENRWUELSA-N 245.275 1.439 30 40 BDEB N#CC1(C(=O)NCC(F)F)CCCCC1 73163198 QDKFYEZIMQHHDD-UHFFFAOYSA-N 216.231 1.842 30 40 BDEB CN(C)C(=NCCCOCC1CC1)N(C)C 225545506 FLKOCNUMMHFHJU-UHFFFAOYSA-N 227.352 1.282 30 40 BDEB N#Cc1cnc(NC2CCCCC2)nc1N 394430 FXLLLSVOPDPLCX-UHFFFAOYSA-N 217.276 1.675 30 40 BDEB CCC#C[C@@](O)(C(=O)OCC)C1CCCC1 1705505 JUPBIZFOXQSSII-ZDUSSCGKSA-N 224.300 1.884 30 40 BDEB Nc1c(Cl)ncnc1N/N=C/c1ccncc1 5396361 SYHNZFZPJCZUCL-FZSIALSZSA-N 248.677 1.553 30 40 BDEB C=CCNC(=O)[C@H]1Cc2cc(Cl)ccc2O1 15512215 DJTKATYOUWCYDG-LLVKDONJSA-N 237.686 1.946 30 40 BDEB C=CCNC(=O)Cc1ccc2c(c1)OCCO2 20447657 URYRVQZQPOCVRE-UHFFFAOYSA-N 233.267 1.303 30 40 BDEB O=C(O)[C@H]1CCCN1/N=C\c1ccccc1 31672605 VFVVIZATTOUFPZ-NASPGAHYSA-N 218.256 1.570 30 40 BDEB COc1ccccc1N1CC(=O)[C@H](C#N)C1 72206646 SLNQPNQKNSFUIU-SECBINFHSA-N 216.240 1.224 30 40 BDEB CN(C)/C(N)=N/CCC[C@@H]1CCCCO1 97376785 IITMRFXAOOMVLP-JTQLQIEISA-N 213.325 1.212 30 40 BDEB O=C(O)CCC(=O)/C=C1\Nc2ccccc2C1=O 16980615 CQGTWYJXHYSYMN-XFFZJAGNSA-N 245.234 1.613 30 40 BDEB C=CCn1ccn(-c2ccccc2C)c(=O)c1=O 22726103 PATILXRUKKNAHU-UHFFFAOYSA-N 242.278 1.494 30 40 BDEB CC(C)=CCC/C(C)=C/C=N/N=C(N)N 6186058 NMAYRRIAIHEYOJ-XFUBVATKSA-N 208.309 1.938 30 40 BDEB C=CCNC(=O)c1cc(=O)[nH]c2ccccc12 3049075 ZAHRGXAPCLEWQF-UHFFFAOYSA-N 228.251 1.444 30 40 BDEB C=CCOC(=O)OCCOC(=O)OCC=C 1562398 QZDPFUGKITYIFZ-UHFFFAOYSA-N 230.216 1.665 30 40 BDEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(C)OC(=O)C[C@H]21 86435 OHLRVNRTMOJUKQ-UHLUBPPHSA-N 236.267 1.939 30 40 BDEB biogenic N#Cc1ccccc1C[C@]1(C(=O)O)CCCN1 2527737 NXLJDEBGXLSVPT-ZDUSSCGKSA-N 230.267 1.308 30 40 BDEB NC(=S)N/N=C(\c1ccc(F)cc1)C1CC1 8622630 KICFGTJVBHZBOJ-UVTDQMKNSA-N 237.303 1.773 30 40 BDEB COc1cc(Br)cc(/C=N/O)c1O 100318993 IRKJWHRHLJBZSX-ONNFQVAWSA-N 246.060 1.971 30 40 BDEB N#Cc1ccc(OC(=O)c2cnccn2)cc1 3369278 JXXMUNMNICJHLV-UHFFFAOYSA-N 225.207 1.567 30 40 BDEB C#CCN(Cc1ccco1)C(=O)[C@@H]1CCCO1 68739179 CVKJKTSHVLXDBV-LBPRGKRZSA-N 233.267 1.420 30 40 BDEB Cc1cc(O)n(Cc2cccnc2)c(=O)c1C#N 16752915 RAPNZYKJYGHHCU-UHFFFAOYSA-N 241.250 1.177 30 40 BDEB COC[C@H](C)NCc1cccc(C#N)c1 19904485 BPWAKZMWWKJRDQ-JTQLQIEISA-N 204.273 1.683 30 40 BDEB C=C(Cl)CN1CCCC[C@@H]1[C@@H](C)O 69738375 DHORMPRNLNSCRW-NXEZZACHSA-N 203.713 1.974 30 40 BDEB COCCn1cc(C#C[Si](C)(C)C)cn1 216571597 YOUHMYXMOAMBBM-UHFFFAOYSA-N 222.364 1.758 30 40 BDEB Cc1ccn(C[C@@H]2CCCO2)c(=O)c1C#N 49816626 SAHTYICOQOJVBP-JTQLQIEISA-N 218.256 1.207 30 40 BDEB Cc1cncc(C(=O)N2CC[C@H]3O[C@@H]3C2)c1 252479469 BFYJVTDYYKIOTE-GHMZBOCLSA-N 218.256 1.003 30 40 BDEB C=C1CCCN(C(=O)C[C@@H]2CCCO2)C1 575606965 QFNTYUBOXDZHJM-NSHDSACASA-N 209.289 1.734 30 40 BDEB O=[N+]([O-])c1ccc(/C=N\N2CCOCC2)s1 17022746 DZATWMZTHMRCOI-YFHOEESVSA-N 241.272 1.322 30 40 BDEB CCN(C[C@H]1CCCO1)c1ncccc1C#N 42470911 VCUVTCDUUWAFMG-GFCCVEGCSA-N 231.299 1.959 30 40 BDEB N#Cc1ccc(/C=C/c2nccc(=O)[nH]2)cc1 78899217 IACNTBLCJDUTSY-AATRIKPKSA-N 223.235 1.812 30 40 BDEB C=CCN(C[C@@H](O)CO)c1ccccc1 1689104 CCZFHVFTXLVHIX-GFCCVEGCSA-N 207.273 1.032 30 40 BDEB CC(C)N1CCN(c2cc(C#N)ccn2)CC1 25940840 ZUVNOPFZEAWVCM-UHFFFAOYSA-N 230.315 1.484 30 40 BDEB C#CCN1CCN(C(=O)OC(C)(C)C)CC1 26898585 OAXARSVKYJPDPA-UHFFFAOYSA-N 224.304 1.172 30 40 BDEB in-vitro Nc1c(Cl)ncnc1N/N=C/c1cccnc1 5443443 YEOJTPXDJXAHEL-FZSIALSZSA-N 248.677 1.553 30 40 BDEB OCCC#CCN1CCCC[C@H]1c1cccnc1 55095337 MRVBVDZIMYCBGU-HNNXBMFYSA-N 244.338 1.994 30 40 BDEB biogenic C#CCS/C(N)=N/N=C\c1ccco1 33680524 JJAYSXDNZNNGAE-XFFZJAGNSA-N 207.258 1.295 30 40 BDEB Cc1cc(C#CC(=O)O)ccc1[N+](=O)[O-] 85396941 NJSCYLLALKTHQR-UHFFFAOYSA-N 205.169 1.339 30 40 BDEB CC1=NN(C)[C@@H](Oc2ccccc2)C1=NO 299888491 LSSBYVREACNJMI-NSHDSACASA-N 219.244 1.543 30 40 BDEB C#CCNC(=O)N(C[C@H]1C[C@H]1C)C(C)C 72302919 MZSQAQXVEACHNV-GHMZBOCLSA-N 208.305 1.696 30 40 BDEB Cn1nnnc1SCc1ccc(C#N)cc1F 8877706 WHKOEJQGUJWTNN-UHFFFAOYSA-N 249.274 1.513 30 40 BDEB C/C(=N/NS(=O)(=O)c1ccccc1)C(C)C 16928538 AVBGVWZNZCDRDH-BENRWUELSA-N 240.328 1.997 30 40 BDEB N#CCCCCN1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 102704962 CXKSZLDEFRQWJK-YVECIDJPSA-N 220.316 1.789 30 40 BDEB N#Cc1cc(Cl)ccc1-n1ccc(N)n1 52859178 TVXHDLNXNOOVAO-UHFFFAOYSA-N 218.647 1.980 30 40 BDEB in-vitro N#Cc1c(Cl)cccc1N1CCNCC1 52903036 DBIJKTITDDKLSP-UHFFFAOYSA-N 221.691 1.621 30 40 BDEB C#CCNC(=O)c1ccc(OC)cc1OC 22761539 VJMLJDJJLMPDKU-UHFFFAOYSA-N 219.240 1.067 30 40 BDEB CC(C)(O)C#Cc1ccc([N+](=O)[O-])cc1 3101835 NLMHPYBHXGYQJD-UHFFFAOYSA-N 205.213 1.717 30 40 BDEB COCCNC(=S)N/N=C/C1CCCCC1 5119944 QTSRDUNIBIYSRB-UKTHLTGXSA-N 243.376 1.663 30 40 BDEB NC(=S)N/N=C/c1ccccc1OC(F)F 5583462 MEZRPOQZQLOLHB-WLRTZDKTSA-N 245.254 1.455 30 40 BDEB COc1ccc(F)c(NC(=O)[C@H](C)C#N)c1 94855420 MBGKFDHNKKZDFY-SSDOTTSWSA-N 222.219 1.932 30 40 BDEB CN1CCC/C1=N\C(=S)CN1CCCC1=O 4785363 DNCZFMOGMRMAGQ-FMIVXFBMSA-N 239.344 1.060 30 40 BDEB CC(=O)C(=NNc1ccc(C)cc1)C(C)=O 95913264 AAHNXXOUPORVRE-UHFFFAOYSA-N 218.256 1.941 30 40 BDEB C=C(OCCNC(=O)OC(C)(C)C)C(C)=O 85346339 OPQMIMWYZDQXOK-UHFFFAOYSA-N 229.276 1.630 30 40 BDEB C/C=C/C(=O)NCC#CCN(C(C)C)C(C)C 75164439 CRJWSHLHPHOPFK-RMKNXTFCSA-N 236.359 1.801 30 40 BDEB CCOc1c(C#N)cc(OC)cc1[N+](=O)[O-] 225289178 DFCHBGBLGMWOMW-UHFFFAOYSA-N 222.200 1.874 30 40 BDEB N#C[C@H](Cc1cc([N+](=O)[O-])ccc1F)C(=O)O 585656329 QZJYFUIZRSGDHR-ZETCQYMHSA-N 238.174 1.501 30 40 BDEB N#CC1CCN(c2ncc(Cl)cn2)CC1 244950796 FLWRQTOEJRBYKE-UHFFFAOYSA-N 222.679 1.870 30 40 BDEB COc1ccc2cc(/C(N)=N/O)ccc2c1 4512715 PCTCHQRQMDRRQL-UHFFFAOYSA-N 216.240 1.943 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C\c2ccco2)n1 4533399 YZMFOBBCRBZZMU-WDZFZDKYSA-N 218.216 1.117 30 40 BDEB Cn1ccnc1SCCOCCC#N 5728799 ZHIMAMDDBPITLR-UHFFFAOYSA-N 211.290 1.442 30 40 BDEB COCCNC(=O)Nc1cc(C#N)ccc1OC 50107652 GRKHCORUALHGKI-UHFFFAOYSA-N 249.270 1.335 30 40 BDEB COc1ccc(OC[C@@H]2CO[S@](=O)O2)cc1 4954160 CTNDPNLUGHKGMO-QLJPJBMISA-N 244.268 1.068 30 40 BDEB C=CCNC(=O)c1ccc(C(=O)O)cc1 35347359 PTKITGCCWDTUOG-UHFFFAOYSA-N 205.213 1.301 30 40 BDEB C[C@H]1CN(C(=O)c2ccc(C#N)cc2)CCO1 11229758 HVLJFTHTMOELOE-JTQLQIEISA-N 230.267 1.419 30 40 BDEB N#CCNC(=O)Cc1cccc(C(F)(F)F)c1 69569209 AFLBYCRRNORMKP-UHFFFAOYSA-N 242.200 1.888 30 40 BDEB CC(/C=C/c1ccccc1)=N\N=C(N)N 33961051 YLWFQUPOVYEUFJ-HTEJKWGNSA-N 202.261 1.349 30 40 BDEB CCc1nc(N)nc(C(C)(C)C)c1C#N 223697135 KHJFEEOTMLTKDH-UHFFFAOYSA-N 204.277 1.790 30 40 BDEB CCOC(=O)CN(CCC#N)C1CCCC1 47843863 YTSDLLBBIHAWMB-UHFFFAOYSA-N 224.304 1.708 30 40 BDEB in-vitro CC(=O)/C=C1\Nc2ccccc2NC1=O 12408789 BMQDJFLNVWOYKP-POHAHGRESA-N 202.213 1.524 30 40 BDEB CC/N=C1\N/C(=N\CC)c2ccccc21 6178900 XDFLAJDLFRUUPX-UHFFFAOYSA-N 201.273 1.823 30 40 BDEB C=CC[C@@H](C)NC(=O)CC1C[C@@H]2CC[C@H](C1)N2 157114824 LASXMWHMOUSVCX-ODWCKFRGSA-N 236.359 1.988 30 40 BDEB Cc1oncc1CNC(=O)c1cccc(C#N)c1 575605572 RALMUQQTGWQYEN-UHFFFAOYSA-N 241.250 1.785 30 40 BDEB NC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O 1866108 XKJPSLJHYVCADH-UHFFFAOYSA-N 226.446 1.237 30 40 BDEB C[C@@H](NC[C@@H]1CO1)[C@H]1COc2ccccc2O1 4024058 ASWWZSSOKRTFCQ-GIPNMCIBSA-N 235.283 1.203 30 40 BDEB N#Cc1cccc(I)c1N 34295237 ZEHZEHAGUWIUQV-UHFFFAOYSA-N 244.035 1.745 30 40 BDEB in-vitro Cc1ccc(C)c(-n2ncc(C#N)c2N)c1 25593907 LXDSYTFMMUHQNA-UHFFFAOYSA-N 212.256 1.943 30 40 BDEB CC1=Nc2ncnn2[C@@H](c2ccccc2)/C1=N\O 13124456 SSMHTWAOMRASFS-OKHBPPCESA-N 241.254 1.804 30 40 BDEB N#CCCNC(=O)CSc1ccccc1F 6402154 VBVFWOCLJMOESJ-UHFFFAOYSA-N 238.287 1.948 30 40 BDEB CN(CC/C(N)=N\O)C(=O)c1cccc(F)c1 4573486 XISYNDLCJVGYLF-UHFFFAOYSA-N 239.250 1.034 30 40 BDEB C=C(C)CN[C@@H](C(=O)N1CCOCC1)C(C)C 96492107 KLSZXPXVADRZLM-GFCCVEGCSA-N 240.347 1.036 30 40 BDEB CC(=O)N1CC[C@@H](C=O)c2ccccc21 217550827 XMRRIMVMSCPZSN-JTQLQIEISA-N 203.241 1.726 30 40 BDEB N#C[C@H]1CN(c2ccc(F)cc2)CC1=O 72206663 CWTFLBFKBIUAHG-QMMMGPOBSA-N 204.204 1.355 30 40 BDEB CCOC[C@]1(C#N)CC[C@@H](S(C)(=O)=O)C1 217935093 RMNKCSKJEJOUNC-NXEZZACHSA-N 231.317 1.130 30 40 BDEB CS(=O)(=O)C[C@H](C=O)C1CCCCC1 217734142 SRIWVMHSJMQRFF-JTQLQIEISA-N 218.318 1.426 30 40 BDEB C=CCNC(=O)C(=O)Nc1cccc2[nH]ccc12 36357245 RLLQZSNMRBSCJL-UHFFFAOYSA-N 243.266 1.409 30 40 BDEB CC[C@H](C)OS(=O)(=O)c1ccc(N)cc1 20155400 BUTDXFQNWIGLSE-QMMMGPOBSA-N 229.301 1.773 30 40 BDEB C#Cc1ccc([C@H]2C[C@@]2(N)C(=O)OC)cc1 242581753 OEJHOECLGURUEW-YPMHNXCESA-N 215.252 1.026 30 40 BDEB N#Cc1cc(F)ccc1Cn1cncn1 98012700 MWOZXPQBRFORGF-UHFFFAOYSA-N 202.192 1.337 30 40 BDEB CCO/N=C(\C)CSC1=NCCN1 5048403 OYTDNEHUJRPZOV-YRNVUSSQSA-N 201.295 1.091 30 40 BDEB CCOc1ccc(/C=N/n2cncn2)cc1O 1509137 OHTKWJKKGUITEJ-AWNIVKPZSA-N 232.243 1.265 30 40 BDEB C#CCN(CCOC)Cc1cccs1 53099995 JUSSCEQQYJUAIV-UHFFFAOYSA-N 209.314 1.830 30 40 BDEB C=CCNC(=O)[C@H](C)Nc1cccc(COC)c1 42239963 KRIFWAYNWDKJNI-NSHDSACASA-N 248.326 1.936 30 40 BDEB O=C(NO)c1cccc(N2CCCC2)c1 1428769 ZNSLISPNIMLRCJ-UHFFFAOYSA-N 206.245 1.406 30 40 BDEB NC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F 1700666 ZEEMDIXYCUOCAK-UWTATZPHSA-N 229.095 1.139 30 40 BDEB C=CCNC(=O)[C@H](C)Sc1nncs1 7816181 NALWUOIWBXHNQL-LURJTMIESA-N 229.330 1.321 30 40 BDEB CN[C@H]1CCCN(Cc2ccccc2C#N)C1 53204033 WPQASXRQIKYPJD-AWEZNQCLSA-N 229.327 1.742 30 40 BDEB Cn1ccnc1C/C(=N\O)c1ccccc1 100269085 XWYIBTNAXPAQLG-SDNWHVSQSA-N 215.256 1.841 30 40 BDEB O=C1NCCC/C1=N\Nc1ccccc1 104168106 YQCAVNMBDOXHCX-GXDHUFHOSA-N 203.245 1.365 30 40 BDEB N#CCSCCCSc1cn[nH]n1 84334781 WXJOXVLBDKDGFA-UHFFFAOYSA-N 214.319 1.544 30 40 BDEB N/C(Cc1nc2ccccc2s1)=N/O 15923391 YKIOTVXPLPMYSQ-UHFFFAOYSA-N 207.258 1.585 30 40 BDEB CC(C)(C)OC(=O)c1cccnc1C#N 21985007 IEELOAPOCDWITJ-UHFFFAOYSA-N 204.229 1.909 30 40 BDEB N#Cc1cnn(-c2ccccc2Cl)n1 39246217 YNOASGOTMVKNEU-UHFFFAOYSA-N 204.620 1.792 30 40 BDEB CCS(=O)(=O)[C@@H](C#N)C1CCCC1 217760537 PUXVIBCLEBZJSJ-VIFPVBQESA-N 201.291 1.503 30 40 BDEB C=CCNC(=O)c1cnc(C(C)C)nc1C 222568754 QDJKEYKCWNMNPE-UHFFFAOYSA-N 219.288 1.824 30 40 BDEB CN(C)c1ccc(/C=N\CCCO)cc1 95906143 NJJCIINAJQNSEH-RAXLEYEMSA-N 206.289 1.554 30 40 BDEB Cc1cnc([C@@H](C)C/N=C(/N)N(C)C)s1 97375084 ZOJCOLKMKOBYBS-ZETCQYMHSA-N 226.349 1.431 30 40 BDEB C=CCO[C@H]1[C@H]2CC[C@H]1N(c1ncc(F)cn1)C2 253372709 GGTMXLINXXEPIF-WCQGTBRESA-N 249.289 1.786 30 40 BDEB C=C(C)CSCCn1nc2ccccn2c1=O 78991021 QWELOSJSRFTDOG-UHFFFAOYSA-N 249.339 1.805 30 40 BDEB CNC(=S)N(C)/N=C\c1ccccc1 16953774 HTJDFEXZWKQLCV-WQLSENKSSA-N 207.302 1.457 30 40 BDEB N#Cc1ccccc1CN1CCCNCC1 19398821 ZKXOJQPBGKJDSD-UHFFFAOYSA-N 215.300 1.354 30 40 BDEB N#CCC1=NN(c2ccccc2)[C@H](N)[C@@H]1C#N 19813989 NSFAUZHSHKBMTJ-PWSUYJOCSA-N 225.255 1.201 30 40 BDEB COCCNC(=S)N/N=C/c1cccs1 5119897 OHTFEYKZJASBLC-YRNVUSSQSA-N 243.357 1.193 30 40 BDEB c1ccc([C@@H]2OC[C@@H]3OC[C@@H]4O[C@@H]4[C@@H]3O2)cc1 22056737 BYKNJRIVJRIKQC-IEECTRCBSA-N 234.251 1.267 30 40 BDEB in-vitro N#CCCCNC(=O)Cc1cccc(O)c1 54137817 SRTPVORCAMNZSA-UHFFFAOYSA-N 218.256 1.355 30 40 BDEB CCOC(=O)[C@H](C#N)[C@H](C#N)c1ccccc1 1652296 AJIQVNWYQUEXKT-VXGBXAGGSA-N 228.251 1.997 30 40 BDEB N#Cc1ccc(NC(=O)[C@@H]2CSCN2)cc1 19470348 ICWMWMHJRCJRDK-JTQLQIEISA-N 233.296 1.159 30 40 BDEB in-vitro CC(C)(CO)/N=C/c1cc([N+](=O)[O-])ccc1O 17424364 LFUQGVMMWIATOD-WUXMJOGZSA-N 238.243 1.490 30 40 BDEB N#Cc1ccccc1CN1CCn2ccnc2C1 97201452 GHFZALBAUJLDKS-UHFFFAOYSA-N 238.294 1.771 30 40 BDEB C=C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C 34116740 AQTGANYMYTZCKP-ZETCQYMHSA-N 215.249 1.540 30 40 BDEB COc1cccc(CC/N=C(\N)N(C)C)c1 170911218 GYYNYKMVSAUXRL-UHFFFAOYSA-N 221.304 1.114 30 40 BDEB N#CCCN1C(=O)COc2cc(Cl)ccc21 12359417 YQNYBLJSYUPIGX-UHFFFAOYSA-N 236.658 1.979 30 40 BDEB CCc1nc2ncc3c(n2n1)CCC/C3=N\O 13567137 VBXJMRDTCCQFKC-OVCLIPMQSA-N 231.259 1.201 30 40 BDEB CC(=N/OCCC#N)/C(C)=N/OCCC#N 16038637 HWWVGMNLTBQKKF-ZKLMZBBOSA-N 222.248 1.599 30 40 BDEB C#CCOC(=O)Nc1cccc([N+](=O)[O-])c1 16737495 HOWOSKAAKGPYSR-UHFFFAOYSA-N 220.184 1.777 30 40 BDEB C[C@H]1CN(C(=O)c2cccc(C#N)c2)[C@H](C)CO1 35208116 XNCFLRFHKLSEPF-MNOVXSKESA-N 244.294 1.808 30 40 BDEB CNC(=NCCc1ccc(Cl)s1)NC 252482580 DJPXUAWCVHCLLK-UHFFFAOYSA-N 231.752 1.739 30 40 BDEB C[C@@H]1CN(C(=O)Nc2ccc(C#N)cc2)CCO1 36397701 ZEEKYZAFACJPGI-SNVBAGLBSA-N 245.282 1.811 30 40 BDEB C=CCN(C#N)c1nc(NCC)nc(NCC)n1 270470 GDGMNHJDFGXBOI-UHFFFAOYSA-N 247.306 1.209 30 40 BDEB C=C(Cl)COC(=O)[C@@H](C)OC(C)=O 1718602 UXKJQIFNZKQADY-ZCFIWIBFSA-N 206.625 1.234 30 40 BDEB CCCCNS(=O)(=O)c1cccc(C#N)c1 7308672 XARRNYQCHQJPMD-UHFFFAOYSA-N 238.312 1.637 30 40 BDEB C[N+]12CCC(CC1)C(=O)[C@@H]2COc1ccccc1 1798152 JLBLZZJTBWRDKZ-UGWHAMFMSA-N 246.330 1.873 30 40 BDEB C=C(Br)Cn1cnc(C#N)c1C#N 97232550 LRWUJMNZBNZSSX-UHFFFAOYSA-N 237.060 1.535 30 40 BDEB N#Cc1ccccc1N1CCC[C@H](CO)C1 15584390 KGUURVIEGUKHII-NSHDSACASA-N 216.284 1.767 30 40 BDEB C/N=C(/NC)NCc1ccc(F)cc1F 69350369 JWUXJENQCFXBJS-UHFFFAOYSA-N 213.231 1.260 30 40 BDEB N#C[C@@H]1C2(CCCCC2)[C@]1(C#N)C(=N)N 36556673 LFZGCAWKCKJDNI-KCJUWKMLSA-N 202.261 1.536 30 40 BDEB CCOc1ccc(-n2ncc(C#N)c2N)cc1 32015534 VOCZEPXCKPUEDZ-UHFFFAOYSA-N 228.255 1.725 30 40 BDEB CC(C)(C)OC(=O)N1CC2(C1)CC(N)(C#N)C2 95627695 XETPGOXIWGSABG-UHFFFAOYSA-N 237.303 1.238 30 40 BDEB C(=N/n1cnnc1)\c1ccc2c(c1)CCC2 1714240 JQEGPXDAKXQYMM-VIZOYTHASA-N 212.256 1.649 30 40 BDEB Cc1nc(-n2cccc2)sc1C(=O)NCC#N 12410009 WOPIOZCVYVFLLG-UHFFFAOYSA-N 246.295 1.496 30 40 BDEB NN/C(=N/N=C/c1ccccc1)c1ccccc1 4995391 WKTBTLRYVQJUTG-LFIBNONCSA-N 238.294 1.931 30 40 BDEB C(#C[C@@]12CCOC[C@H]1O2)c1ccccc1 100292366 JUXFFCLJWHMWIW-CHWSQXEVSA-N 200.237 1.596 30 40 BDEB C=CCNC(=O)Nc1ccc(OC)nc1 10261949 ZESFNWQVOGZCQW-UHFFFAOYSA-N 207.233 1.398 30 40 BDEB C#CCNC(=O)COc1ccc(Cl)cc1C 10218320 BKSUYPPVPJNDBX-UHFFFAOYSA-N 237.686 1.777 30 40 BDEB Cc1ccccc1CN(C)CC(=O)NCCC#N 48279006 VNRZVZCRNVTLAV-UHFFFAOYSA-N 245.326 1.457 30 40 BDEB Cc1ncn(CC(=O)N[C@](C)(C#N)C2CC2)c1C 71904322 JNAQJEIHKXEAEN-CYBMUJFWSA-N 246.314 1.308 30 40 BDEB N#Cc1c(Cl)cc(C(N)=O)cc1Cl 45919865 LENHSXZFIFMGIM-UHFFFAOYSA-N 215.039 1.964 30 40 BDEB N#Cc1ccc(-n2ccc(C(=O)O)n2)cc1 45949336 MKJBWYNEILEICM-UHFFFAOYSA-N 213.196 1.442 30 40 BDEB C#CCOc1c(C)cc([N+](=O)[O-])cc1C#N 225287653 AGKNDOAKJAOISX-UHFFFAOYSA-N 216.196 1.787 30 40 BDEB C[C@@H]1CC[C@@H](C(C)(C)S)[C@@H](NN)C1 238435388 NDWXVBXUQDEDLN-HLTSFMKQSA-N 202.367 1.963 30 40 BDEB CNC(=NCc1ccccc1-n1ccnc1)NC 252497090 PYPVCCZHCYGCAB-UHFFFAOYSA-N 243.314 1.167 30 40 BDEB NC(=NO)c1ccc(-c2nccs2)cc1 604941608 WXBCYTITKWSJOH-UHFFFAOYSA-N 219.269 1.905 30 40 BDEB N/N=C1/c2ccccc2-c2ccc(N)cc21 95548729 BEDASGGAXVRWHT-SSZFMOIBSA-N 209.252 1.960 30 40 BDEB CC(=O)/C(=N\O)C(=O)Nc1ccc(C)cc1C 100068322 SMGXMOJSLVDNFW-SDNWHVSQSA-N 234.255 1.661 30 40 BDEB C(=N\n1cnnc1)\c1cccc2c1OCCCO2 5944094 QWXAUYMGYANRII-CHHVJCJISA-N 244.254 1.322 30 40 BDEB C[C@@H](CNc1ncccc1C#N)C(=O)O 54334763 PITORUBQEJZBFV-ZETCQYMHSA-N 205.217 1.086 30 40 BDEB CCc1noc(C)c1C(=O)N(C)CC#N 58391528 NEXMLIWDQXSZRB-UHFFFAOYSA-N 207.233 1.141 30 40 BDEB C=CCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12 28027368 MKMQAZCMECGDPM-UHFFFAOYSA-N 246.226 1.387 30 40 BDEB CC(C)(CC(N)=O)NCc1ccc(F)c(C#N)c1 97112802 VEKZIWMYXHYMJA-UHFFFAOYSA-N 249.289 1.441 30 40 BDEB C=CCSCC(=O)Nc1[nH]nc(C)c1C 84052116 GPFQVPJJMXIABN-UHFFFAOYSA-N 225.317 1.884 30 40 BDEB COc1ccc(C(=O)NO)cc1Br 37976988 PRHHOEJPQSRSFM-UHFFFAOYSA-N 246.060 1.577 30 40 BDEB CCCOc1ccccc1/C=N\NC(N)=S 33347056 ZPXAOQSABRMMDQ-JYRVWZFOSA-N 237.328 1.643 30 40 BDEB CC(C)n1c(C#N)cc(N)c1N1CCOCC1 225868417 YTFHQBQKYCFGOX-UHFFFAOYSA-N 234.303 1.359 30 40 BDEB C=CCOc1cc([N+](=O)[O-])sc1C(=O)O 96511079 NSCJEFQUUHDVPX-UHFFFAOYSA-N 229.213 1.919 30 40 BDEB O=S1(=O)CC[C@@H](NN=C2CCCCC2)C1 5612793 NLIBPAQIOUSBRF-SNVBAGLBSA-N 230.333 1.083 30 40 BDEB CN(C)c1ccc(/C=N/c2nn[nH]n2)cc1 5893548 UFOBCNOPRJJQAC-YRNVUSSQSA-N 216.248 1.016 30 40 BDEB CC/C(C)=N\NS(=O)(=O)c1ccc(N)cc1 17148052 ZNMQEFIWDQQJSJ-WQLSENKSSA-N 241.316 1.333 30 40 BDEB N#Cc1cccc(OCCN2CCOCC2)c1 19822349 ODIXJITZUFPSSQ-UHFFFAOYSA-N 232.283 1.269 30 40 BDEB N#Cc1ccncc1N1C[C@@H]2CCC[C@]2(CO)C1 599173606 DDDNTWZRUFLBBM-GXTWGEPZSA-N 243.310 1.552 30 40 BDEB CNC(=O)[C@H](C#N)C(=O)/C=C/c1ccsc1 103508153 UPUFEIPMQIJLFY-GKQMSVHHSA-N 234.280 1.216 30 40 BDEB C=CCn1c(N)c(C(N)=S)sc1=S 47843712 AKJRCBQXRLLJSO-UHFFFAOYSA-N 231.371 1.681 30 40 BDEB in-vitro N/C(CC(=O)Nc1ccc(Cl)cc1)=N/O 12504601 BNRCGWOSLOTALI-UHFFFAOYSA-N 227.651 1.415 30 40 BDEB in-vitro COc1cc(/C=N/OCC(=O)O)cc(OC)c1 69054834 JJJOEAATIOKXAX-WUXMJOGZSA-N 239.227 1.139 30 40 BDEB N[C@]12CCC[C@H](C1)C1=C(CCCC1=O)O2 68564683 RZAXOKMXMXHLMZ-PELKAZGASA-N 207.273 1.869 30 40 BDEB CCN(CCN)Cc1ccc(C#N)cc1 79420452 WHFOZIKXSHAPTD-UHFFFAOYSA-N 203.289 1.339 30 40 BDEB COc1cccc(C[C@@H](C#N)C(=O)O)c1OC 585656326 QGEMAZFWMCOXDM-VIFPVBQESA-N 235.239 1.471 30 40 BDEB CCN(C[C@H](C)C#N)[C@H]1CCN(C(C)C)C1=O 245289891 FXZKOGYYYPDUFT-NEPJUHHUSA-N 237.347 1.477 30 40 BDEB CCCC1(C/N=C(\N)N2CCOCC2)CC1 97227839 DLVCXMIYPADXSE-UHFFFAOYSA-N 225.336 1.214 30 40 BDEB C/N=C(/N)Nc1nc(C)c2ccc(C)cc2n1 5619241 NQQBXGHDUKSCKE-UHFFFAOYSA-N 229.287 1.603 30 40 BDEB Cc1cc(N(C)C)c(C#N)c(N2CCOCC2)n1 551106 MJLFWMQXQFGEIQ-UHFFFAOYSA-N 246.314 1.164 30 40 BDEB N#CCC(=O)N1CCN(c2ccccc2F)CC1 3226866 FVKGNCMZMKPVDY-UHFFFAOYSA-N 247.273 1.388 30 40 BDEB OCC#Cc1ccc(OC(F)(F)F)cc1 26548002 RDYJYARNAPGOHK-UHFFFAOYSA-N 216.158 1.929 30 40 BDEB CC(C)(C#N)/[N+]([O-])=C/c1cccc([N+](=O)[O-])c1 2266706 HVBVLCXTAMNUEB-QPEQYQDCSA-N 233.227 1.826 30 40 BDEB N#C[C@@H](C(=O)Nc1ccncc1)C(=O)C1CC1 13760310 NDRKRVMCYBMMIG-SNVBAGLBSA-N 229.239 1.139 30 40 BDEB CCC[C@H]1NC(=O)N(C)C(C)=C1C(C)=O 408729860 DRXKTNIYCFWKCR-SECBINFHSA-N 210.277 1.673 30 40 BDEB CCOC(=O)C[n+]1c(C)csc1C 4671209 HRHXGPSKKYHVRB-UHFFFAOYSA-N 200.283 1.216 30 40 BDEB CC(=O)Oc1cccc(-c2nc(C#N)c(N)o2)c1 6649845 CEYXHFWBIUNKDW-UHFFFAOYSA-N 243.222 1.721 30 40 BDEB O=C1C=C(O)[C@H](C(=O)O)[C@@H](c2ccccc2)C1 4812278 XYNPWEXGEXTCLB-ZYHUDNBSSA-N 232.235 1.886 30 40 BDEB CCCCNC(=O)[C@H](C#N)c1nc(C)cs1 95443917 XOGXSHLVHQGOCG-VIFPVBQESA-N 237.328 1.975 30 40 BDEB N#CCN1CCCN(C(=O)c2cccs2)CC1 71900612 IEGGANVTTJIHEO-UHFFFAOYSA-N 249.339 1.420 30 40 BDEB CCSCCn1cnc(C#N)c1C#N 97050322 MKBZYUJKOCLNDL-UHFFFAOYSA-N 206.274 1.380 30 40 BDEB COC(=O)CC1(NC(=O)CC#N)CCCCC1 195567513 QECGMWMDAIQTCR-UHFFFAOYSA-N 238.287 1.282 30 40 BDEB N#Cc1cc(C=O)cn1C[C@@H]1CCCO1 225299178 WMANJZHUAZRJPH-NSHDSACASA-N 204.229 1.351 30 40 BDEB CC[C@H]1C(=O)[C@@H](C#N)CN1C(=O)OC(C)(C)C 49587207 HEQLFIDMGZNTDD-IUCAKERBSA-N 238.287 1.725 30 40 BDEB CN1C(=O)CS/C1=N/c1ccccc1 5125629 SOXGCENCQVQSJB-ZHACJKMWSA-N 206.270 1.879 30 40 BDEB C=CCNc1nnc(C(C)(C)C)c(=O)[nH]1 5154553 SBMDCLKTJOLPOM-UHFFFAOYSA-N 208.265 1.060 30 40 BDEB CCCC(=O)/C(=C\OCC)C(=O)OCC 12370862 LECIVGGFOMFFFQ-CMDGGOBGSA-N 214.261 1.839 30 40 BDEB CCc1cc2c(=O)[nH]c(CC#N)nc2s1 20282790 DGZQJHUHPOYKQA-UHFFFAOYSA-N 219.269 1.613 30 40 BDEB N#CC1(C#N)[C@@H]2C=C[C@@H](CC2)C1(C#N)C#N 12409028 GFDRDNGZQZLSRI-AOOOYVTPSA-N 208.224 1.650 30 40 BDEB CCCCCCCC[S@@](=O)CCC(N)=O 100246036 SRQJRNJELZQTQM-HNNXBMFYSA-N 233.377 1.971 30 40 BDEB CC(C)CNC(=S)N/N=C\c1ccccn1 4723047 NJWQSKZZYGTJNM-ZSOIEALJSA-N 236.344 1.536 30 40 BDEB Fc1ccc(/C=N/N2CCOCC2)c(F)c1 3291975 ZXNIQULDUGIJTB-RIYZIHGNSA-N 226.226 1.631 30 40 BDEB C[N+]12CCC(CC1)C(=O)[C@H]2COc1ccccc1 1798154 JLBLZZJTBWRDKZ-CXOJTPOUSA-N 246.330 1.873 30 40 BDEB COC(=O)[C@H](C)[N+](C)(C)Cc1ccccc1 1906176 OFOVFNKDRVPGDH-NSHDSACASA-N 222.308 1.825 30 40 BDEB C[C@@H](C#N)N1CCN(C(=O)OC(C)(C)C)CC1 57955475 PHJBOFMUXZDASD-JTQLQIEISA-N 239.319 1.451 30 40 BDEB in-vitro C=CC/N=C(/N)NCCc1cccs1 58304741 UMYAETICZLCKEK-UHFFFAOYSA-N 209.318 1.381 30 40 BDEB COc1cccc(OC)c1C(=O)O[C@H](C)C#N 3395103 UXPXFOPIIUVUPB-MRVPVSSYSA-N 235.239 1.773 30 40 BDEB C/C(NCCN(C)C)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 100769138 RWJBVMHMHPSGOK-FKRDJJHYSA-N 236.359 1.657 30 40 BDEB biogenic Cn1cc(C=C2C(=O)c3ccccc3C2=O)cn1 2732626 MOPODRJYPFAKJS-UHFFFAOYSA-N 238.246 1.883 30 40 BDEB CC[C@@H](C)n1c(O)cc(C)c(C#N)c1=O 9486379 DQIPDCAJGPCWSN-MRVPVSSYSA-N 206.245 1.705 30 40 BDEB CC(C)(C)[C@@H](O)CNc1ccc(C#N)cn1 71900433 DIDWPOIOMNZORW-JTQLQIEISA-N 219.288 1.772 30 40 BDEB C#CCN(Cc1ccccc1)[C@@H](CO)C1CC1 95974403 RPIFGCLSYRKFKH-HNNXBMFYSA-N 229.323 1.893 30 40 BDEB N#Cc1ccc(C2(N)CCOCC2)cc1 521398839 KEUQLFQUICGUKZ-UHFFFAOYSA-N 202.257 1.523 30 40 BDEB Cc1ccc(-n2cc(/C=N/O)c(C(=O)O)n2)cc1 72238889 HRAOZTYETNWKLI-AWNIVKPZSA-N 245.238 1.687 30 40 BDEB C=CCn1nc(C(F)(F)F)c(C#N)c1N 225836898 IJNUUYMKQZFNHB-UHFFFAOYSA-N 216.166 1.542 30 40 BDEB C=CCn1c(C#N)cc(N)c1O[C@@H](C)COC 225877147 KHKDQLBYBMIRHR-VIFPVBQESA-N 235.287 1.542 30 40 BDEB CCCCN/C(N)=N\CC[C@H]1CCCO1 225545993 CGXMUBQLNQIIGI-SNVBAGLBSA-N 213.325 1.260 30 40 BDEB COC[C@@H](C)N/C(N)=N/Cc1cccs1 252479136 AZVSKMFDDQOYMW-MRVPVSSYSA-N 227.333 1.187 30 40 BDEB O=CCC(=O)c1ccc2c(c1)OCCO2 101835625 ASWCUCBRLNPBHW-UHFFFAOYSA-N 206.197 1.230 30 40 BDEB N#CCC(=N)N1CCN(c2ccccc2)CC1 168261 SMPYKXBCFAWGFG-UHFFFAOYSA-N 228.299 1.700 30 40 BDEB C#CCNCC(=O)Nc1cccc(C)c1 20033431 UQAUOQYVVAMUOJ-UHFFFAOYSA-N 202.257 1.156 30 40 BDEB N#Cc1cnc2cc(-c3ccccc3)nn2c1N 165931 VJXTVSGFFIDDMX-UHFFFAOYSA-N 235.250 1.850 30 40 BDEB CC(C)(C)C(=O)ON1C(=O)c2ccccc2C1=O 289551 BNNGSUIJCMXEQS-UHFFFAOYSA-N 247.250 1.787 30 40 BDEB c1ccc(OC[C@H]2CO2)c(OC[C@H]2CO2)c1 1575035 NKANYVMWDXJHLE-NXEZZACHSA-N 222.240 1.242 30 40 BDEB O=c1[nH]c2cc3c(cc2cc1/C=N/O)OCCO3 4905252 DSJBGKYYFNVDSJ-AWNIVKPZSA-N 246.222 1.107 30 40 BDEB N#Cc1cnn(C(=O)Cc2ccc(F)cc2)c1N 58323051 RLMRXLZNNIPHQH-UHFFFAOYSA-N 244.229 1.359 30 40 BDEB CC[C@@H](C)[C@H](O)CNC(=O)c1ccc(C#N)cn1 95417412 CVTWQAVCYMAQOS-BXKDBHETSA-N 247.298 1.090 30 40 BDEB C=CCO[C@@H](C)C(=O)Nc1ncccc1O 49287830 RPYIRUOVQDYILV-QMMMGPOBSA-N 222.244 1.317 30 40 BDEB C#CCNC(=O)c1ccc(OC)c(F)c1 8342654 CERUXWUNKVTZQL-UHFFFAOYSA-N 207.204 1.197 30 40 BDEB O=C1CN[C@@H](c2ccccc2Cl)N1O 31672381 KNHWGKIMKAPQSQ-SECBINFHSA-N 212.636 1.160 30 40 BDEB N#Cc1ncc2c(n1)CN(Cc1ccccc1)C2 72206885 MRNUATOHEAUFHH-UHFFFAOYSA-N 236.278 1.864 30 40 BDEB CC1(C)OB([C@@H](N)CC(F)F)OC1(C)C 195881794 BYCSUJSTVXNSSJ-LURJTMIESA-N 221.056 1.600 30 40 BDEB C=CCNC(=O)[C@@]1(C)CC(c2ccccc2)=NO1 96192745 LBFKVJCGMPKMBM-CQSZACIVSA-N 244.294 1.872 30 40 BDEB C=CCn1ccn2nc3c(c2c1=O)CCCC3 1888843181 XKOPOGVZXMNPAR-UHFFFAOYSA-N 229.283 1.561 30 40 BDEB COc1ccc(C(=O)/C=C/C(=O)O)c(OC)c1 1383614 CGJMPMCLHKGKJV-AATRIKPKSA-N 236.223 1.527 30 40 BDEB CC/N=C(N)\N=C(\N)C(Cl)(Cl)Cl 5734104 NMTRNSHTBVNMBL-UHFFFAOYSA-N 231.514 1.048 30 40 BDEB COc1cc(C#N)ccc1OCCCC(=O)O 19272688 NXACKLUACWSJRP-UHFFFAOYSA-N 235.239 1.810 30 40 BDEB CNC(=S)N(CCC#N)Cc1ccccc1 6639435 MHJFLEKTKHQTNH-UHFFFAOYSA-N 233.340 1.907 30 40 BDEB CCCCOc1ccccc1/C=N/N=C(N)N 4677177 JLZAUMBGZNHJGJ-OQLLNIDSSA-N 234.303 1.473 30 40 BDEB CC(C)NC(=S)N/N=C/c1ccc[nH]1 7735264 AYOVARVBFCQGPL-IZZDOVSWSA-N 210.306 1.221 30 40 BDEB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](S)[C@H](O)C1 114663027 JYIPIAAEFGAORO-IWSPIJDZSA-N 247.360 1.723 30 40 BDEB O=CCc1ccc(Br)cn1 114244864 GZVXCPCYRILLEG-UHFFFAOYSA-N 200.035 1.586 30 40 BDEB COC(=O)/C(=N\Nc1ccccc1)C(C)=O 67172679 SXUZCQFCNQPYKS-RAXLEYEMSA-N 220.228 1.217 30 40 BDEB N#CCS(=O)(=O)c1ccc(F)c(Cl)c1 35676555 NVWILFUPDSKQNO-UHFFFAOYSA-N 233.651 1.776 30 40 BDEB C#CCOc1ccc2c(c1)C(C)(C)C(=O)N2 85393720 AKPREGYTEXLFME-UHFFFAOYSA-N 215.252 1.928 30 40 BDEB CN(C)c1ccc(C#CC(C)(C)O)cc1 95632986 KKTOMKLASNEFFH-UHFFFAOYSA-N 203.285 1.875 30 40 BDEB C[C@H](CO)Nc1nc(C(F)(F)F)ccc1C#N 75139822 BWTRTZGTXFBRLK-ZCFIWIBFSA-N 245.204 1.765 30 40 BDEB CN(C)[C@H](C#N)c1ccc2c(c1)OCO2 19934691 ZCXIGDYQGJLOHH-SECBINFHSA-N 204.229 1.542 30 40 BDEB C=CCOc1ccccc1/C=N/Nc1nn[nH]n1 6293505 YVGOUWFTZSCQDK-XYOKQWHBSA-N 244.258 1.211 30 40 BDEB Clc1ccccc1/C=N/n1cnnc1 28580 GFKAHMLLWRSPFF-WLRTZDKTSA-N 206.636 1.814 30 40 BDEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC(O)CC1 8703035 CYFILLBDFPXZQD-UHFFFAOYSA-N 247.254 1.428 30 40 BDEB C#CCNC(=O)/C=C/c1csc(C)n1 58006536 ZTYWZKDPRXKRTN-SNAWJCMRSA-N 206.270 1.214 30 40 BDEB N#Cc1ccc(NC(=O)Cn2ccnc2)cc1 10809345 IBVTUMVYJDTOHU-UHFFFAOYSA-N 226.239 1.393 30 40 BDEB C=CCN(CC=C)S(=O)(=O)c1cccnc1 59350405 FYODCQKURXZXSR-UHFFFAOYSA-N 238.312 1.444 30 40 BDEB COc1ccc(-c2cc(C(=O)NO)n[nH]2)cc1 9313158 NGOHZKDZTFEBDH-UHFFFAOYSA-N 233.227 1.204 30 40 BDEB CC#CCSCc1nnnn1C(C)C 97379559 SGFSLRBKJGXYCS-UHFFFAOYSA-N 210.306 1.511 30 40 BDEB CCOc1ccc([C@H]2CNC[C@@H]2C#N)cc1 409422274 DMLKHJRPBMCSBK-WCQYABFASA-N 216.284 1.912 30 40 BDEB C#CCNC(=O)Nc1ccc(C(C)=O)cc1 38342171 HPAYNTOLBRFPJI-UHFFFAOYSA-N 216.240 1.644 30 40 BDEB CN1C(=O)/C(=N\O)c2ccc(Cl)cc21 46084651 ZUNUZZVLJIOKCU-FLIBITNWSA-N 210.620 1.495 30 40 BDEB CC(C)(C)OC(=O)N1CC(CS)C1 95936275 QCTNXINLXSOPTR-UHFFFAOYSA-N 203.307 1.783 30 40 BDEB C/N=C(\NC)NCc1cc2c(s1)CCC2 95958196 HPZPXBPCHXLWKQ-UHFFFAOYSA-N 223.345 1.532 30 40 BDEB C=CCN(c1ccccc1F)S(C)(=O)=O 98020669 DHKXRLKFFKMESQ-UHFFFAOYSA-N 229.276 1.778 30 40 BDEB CN1CCC[C@@H](C=O)[C@@H]1c1cccnc1 96515815 KVAYLFGLTIJXOZ-RYUDHWBXSA-N 204.273 1.663 30 40 BDEB N#Cc1nccnc1N1CC[C@@H](CF)C1 711518441 LOIJXNHZCICJSF-QMMMGPOBSA-N 206.224 1.144 30 40 BDEB COC1(CN=C(N(C)C)N(C)C)CCCCC1 187040218 SMJOKFXFFRBGRC-UHFFFAOYSA-N 241.379 1.815 30 40 BDEB CC#CC#C/C(=C\C=C/C(=O)OC)SC 8648885 WADRMWXNCVHUHQ-PWMCPNNSSA-N 220.293 1.989 30 40 BDEB COC(=O)c1ccc(/C=C2/C(=O)ON=C2C)cc1 408941436 WOSKHWKSUYIEPO-YRNVUSSQSA-N 245.234 1.789 30 40 BDEB C=CCn1c(=S)sc2c(=O)[nH]cnc21 18037110 XMSJNOBHTISRAW-UHFFFAOYSA-N 225.298 1.702 30 40 BDEB in-vitro CNC(=NCCCN1Cc2ccccc2C1)NC 72270968 RCMZXUPPHZPGSJ-UHFFFAOYSA-N 246.358 1.187 30 40 BDEB CN1CC=C(B2OC(C)(C)C(C)(C)O2)C1 170030806 NWOMAEAKLBXZHR-UHFFFAOYSA-N 209.098 1.490 30 40 BDEB Cc1ccc([C@@H]2[C@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218247319 BGXARGOQEANOCF-TUAOUCFPSA-N 235.308 1.645 30 40 BDEB CCCNC(=O)c1ccc(C#N)c(C)n1 32815922 WEDIWQJLZFCJAM-UHFFFAOYSA-N 203.245 1.402 30 40 BDEB C=CCOC(=O)[C@@H](N)[C@H](C)OC(C)(C)C 196262494 SDTMVIKHZLMJBS-IUCAKERBSA-N 215.293 1.247 30 40 BDEB CN(CCC#N)CCCNC(=O)OC(C)(C)C 96412985 UKNGHVWHWDGEOA-UHFFFAOYSA-N 241.335 1.747 30 40 BDEB CC(C)(C)c1csc(C(=NO)C(N)=O)n1 379697180 VFSXWADOIYVJJI-UHFFFAOYSA-N 227.289 1.104 30 40 BDEB C[C@@]1(c2ccsc2)NC(=O)N(CCC#N)C1=O 60346549 LBHGAVPVXOWJCY-NSHDSACASA-N 249.295 1.429 30 40 BDEB CC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 85471740 TYPIHVMEAAPKIM-UHFFFAOYSA-N 245.282 1.343 30 40 BDEB CCc1ccc(COS(C)(=O)=O)cc1 161774456 RMROGQDCELKCPK-UHFFFAOYSA-N 214.286 1.725 30 40 BDEB CC(=O)C1=C[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2O1 299754554 OCNSCSUKMXORLW-YGRLFVJLSA-N 242.230 1.554 30 40 BDEB COc1ccc(C2=NO[C@H](C/C(N)=N/O)C2)cc1 34929365 QBNUIJFWMOJZKZ-JTQLQIEISA-N 249.270 1.325 30 40 BDEB O=C1C=C(NCCc2c[nH]cn2)CCC1 11535558 YUCZYIUBCBEMQH-UHFFFAOYSA-N 205.261 1.179 30 40 BDEB Cc1ccc(Nc2n[nH]c(N/C=N/O)n2)cc1C 18099946 HGMITDLLYGNSTP-UHFFFAOYSA-N 246.274 1.995 30 40 BDEB C[C@H]1c2cc(/C=N/CCO)[nH]c2[C@H](C)CN1C 18194858 VANJHXWVRNXXCT-ANQXUQOXSA-N 235.331 1.536 30 40 BDEB CC(C)CNS(=O)(=O)c1cccc(C#N)c1 9951205 DPFZWIQVOYPYQJ-UHFFFAOYSA-N 238.312 1.493 30 40 BDEB C#CCNC(=O)N[C@@H](C)c1ccc2c(c1)OCO2 31102030 JQMOGNNUOOXYRM-VIFPVBQESA-N 246.266 1.409 30 40 BDEB C=CCOCc1ncn2c1CNCCC2 306140858 VFLSMFXIRAZLTN-UHFFFAOYSA-N 207.277 1.079 30 40 BDEB Cc1ccc([S@@](=O)CCCC#N)nc1 123426229 NRIHDIIAGIACDU-CQSZACIVSA-N 208.286 1.801 30 40 BDEB C#Cc1cccc(NC(=O)c2cnsn2)c1 47623888 MICYOUYCKJFONO-UHFFFAOYSA-N 229.264 1.772 30 40 BDEB C#CC[C](NC(=O)OC(C)(C)C)C(=O)O 1560406070 KLFOXMBNCCJLQJ-UHFFFAOYSA-N 212.225 1.151 30 40 BDEB C#CCNC(=O)c1ccc2c(c1)OCCCO2 21903365 SRLPZNMUNFOSRH-UHFFFAOYSA-N 231.251 1.211 30 40 BDEB C=CC[C@H](CCCCC)C(=O)NC(N)=O 2041826 LHZDIGKOTCCWJV-SECBINFHSA-N 212.293 1.954 30 40 BDEB CCc1nc(C#N)c(NCCCn2ccnc2)o1 27019709 VRBICIBZXVDCHB-UHFFFAOYSA-N 245.286 1.807 30 40 BDEB CO[C@@H]1CN(Cc2ccccc2)C[C@@H]1C#N 26895071 SOLPCAZFMKATMV-QWHCGFSZSA-N 216.284 1.657 30 40 BDEB N#Cc1c(F)cccc1SC[C@@H](O)CO 62613044 VXBVVZVBDDZYKX-ZETCQYMHSA-N 227.260 1.143 30 40 BDEB COCCOCc1cc(C#N)ccc1F 19516485 YBVZKUUYWNLNJF-UHFFFAOYSA-N 209.220 1.860 30 40 BDEB N#Cc1cccnc1OC[C@H]1CCCO1 19513208 WBFZXXOKEFBTLI-SNVBAGLBSA-N 204.229 1.511 30 40 BDEB CCOC(=O)c1sc(C#N)c(O)c1O 39390224 PEDCBXYLHQONKJ-UHFFFAOYSA-N 213.214 1.208 30 40 BDEB CCCCCNC(=O)CN(CC)CC#N 71910853 JPTCRNVDNXHIHG-UHFFFAOYSA-N 211.309 1.138 30 40 BDEB C#CC[C@@H](OC(=O)/C=C/c1ccncn1)C1CC1 95942893 NJXBLMQKVFAZRS-KTRBRXNASA-N 242.278 1.835 30 40 BDEB C#CC[C@H](OC(=O)/C=C/c1ccncn1)C1CC1 95942892 NJXBLMQKVFAZRS-YBJDMEARSA-N 242.278 1.835 30 40 BDEB O/N=C(/c1ncccc1F)C(F)(F)F 215762378 QJCZDQSGBNKBCS-MLPAPPSSSA-N 208.114 1.961 30 40 BDEB C=CCNC(=O)c1cc(N)ccc1N(C)C 40308693 WQBBFUYKLBLCMH-UHFFFAOYSA-N 219.288 1.251 30 40 BDEB CO[C@]12C=C[C@H](CC1)[C@H]1C(=O)C=CC(=O)[C@@H]12 5618650 JTEWEOMDCJDQCW-ZJNJWXDTSA-N 218.252 1.292 30 40 BDEB C=CCNC(=S)NCc1ccccn1 5631245 WDSIECZELZTDFC-UHFFFAOYSA-N 207.302 1.232 30 40 BDEB CC#CCOc1c(OC)cccc1C(=O)N(C)C 165872900 JHPYCWZQRHOJQY-UHFFFAOYSA-N 247.294 1.799 30 40 BDEB Cc1cccc(C)c1-n1ncc(C#N)c1N 32012675 FPVIDOYHNCLVCH-UHFFFAOYSA-N 212.256 1.943 30 40 BDEB CC[C@@H](CO)NC(=O)Nc1ccc(C#N)cc1 32779387 OSZUMXQGLPMTTR-JTQLQIEISA-N 233.271 1.451 30 40 BDEB OC(=Nc1cccnc1)c1ncccc1O 95352930 UCDVBOBMYKNVEE-UHFFFAOYSA-N 215.212 1.819 30 40 BDEB CSc1ccc(OC[C@@H]2O[C@@H]2O)cc1 1624622 UYBBRHDKOYCCIJ-UWVGGRQHSA-N 212.270 1.505 30 40 BDEB C=CCN1CCN(Cc2nccn2CC)[C@H](C)C1 106660338 ZOKDKKKHAXEKNI-CYBMUJFWSA-N 248.374 1.595 30 40 BDEB Cc1nnc(S)n1/N=C/C#Cc1ccccc1 57291993 USKZJNLUWSQTMO-UKTHLTGXSA-N 242.307 1.761 30 40 BDEB CCN(CC#N)C(=O)/C=C/c1ccc(C#N)cc1 48286322 HOMMQMHEMLJXLZ-BQYQJAHWSA-N 239.278 1.944 30 40 BDEB C#CCNC(=O)c1ccc(OCC=C)c(OC)c1 44891408 GETZLLZSLCNNNB-UHFFFAOYSA-N 245.278 1.623 30 40 BDEB COc1cc(C(=O)O)ccc1OCC#N 3342675 WBONNLLXLQNLFF-UHFFFAOYSA-N 207.185 1.296 30 40 BDEB C/C=N/Nc1nnc2c3ccccc3n(C)c2n1 5282696 AXNLHUQEZYMAPM-QLKAYGNNSA-N 240.270 1.934 30 40 BDEB C#C[C@@H](C)OC(=O)c1cc(CC(C)C)n[nH]1 96442435 QWPQJSWCNBNNEY-SECBINFHSA-N 220.272 1.787 30 40 BDEB CCCC/N=C(/NC)NCc1ccccn1 69514254 NRMZNEGTUGAQBQ-UHFFFAOYSA-N 220.320 1.547 30 40 BDEB N#Cc1cccc(CN2CCC(N)CC2)c1 26514344 LXXDAJSGINOLSW-UHFFFAOYSA-N 215.300 1.481 30 40 BDEB Cc1ccsc1/C=N/Nc1nnc(C)n1N 33612387 DXQZANDVRCXTPZ-VZUCSPMQSA-N 236.304 1.116 30 40 BDEB C=C(Cl)CN(C)Cc1nnc2ccccn12 79761438 XUJYGOZUJVNMCT-UHFFFAOYSA-N 236.706 1.914 30 40 BDEB COCc1nn(CC(C)C)c(N)c1C#N 225834267 QJFDOQXWOXULEP-UHFFFAOYSA-N 208.265 1.139 30 40 BDEB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1C#N 252515233 HYOIDQCMWBUYOL-QJPTWQEYSA-N 235.308 1.727 30 40 BDEB N#Cc1ccc(CNC(=N)NC2CC2)cc1 52040376 DDVGADKZLBWPCI-UHFFFAOYSA-N 214.272 1.335 30 40 BDEB CC[C@@H]1CCCN(C(=O)CSCC#N)C1 40516365 DQRHAPPIBBYNQU-SNVBAGLBSA-N 226.345 1.892 30 40 BDEB COS(=O)(=O)c1ccc(Cl)cc1 5998115 VQFKYAZZFFNYQV-UHFFFAOYSA-N 206.650 1.675 30 40 BDEB C#CCNC(=O)c1ccc(OCC)c(OC)c1 21903232 KPRYFTMJSVKXEA-UHFFFAOYSA-N 233.267 1.457 30 40 BDEB N#Cc1ccc(OC[C@@H](O)Cn2ccnc2)cc1 23387414 HOSFVHHXIRYQKC-LBPRGKRZSA-N 243.266 1.195 30 40 BDEB CNC(=O)Nc1sc(C)c(C)c1C#N 24562765 SEKALTPQTPMQSQ-UHFFFAOYSA-N 209.274 1.988 30 40 BDEB C/N=C(\N[C@H]1CCC[C@H]1C)N1CCCC1 84691748 BDWVVSXEFCHBJK-MNOVXSKESA-N 209.337 1.846 30 40 BDEB CC(C)=C[C@@H]1[C@H](C(=O)/N=C2/N=C(O)CN2)C1(C)C 58191400 RESBPZBUARXFPS-PSASIEDQSA-N 249.314 1.667 30 40 BDEB CN1C(=O)N(CCC#N)C(=O)C12CCCCC2 12946656 COWADMIZRKBNSD-UHFFFAOYSA-N 235.287 1.497 30 40 BDEB O=C(/C=C/N1CCOCC1)c1cccnc1 4413118 CTHCSTQXUIMUMB-HWKANZROSA-N 218.256 1.110 30 40 BDEB COCC(=O)[C@H](C#N)c1ccc(OC)cc1 9592628 STXFMNUTABQCQW-LLVKDONJSA-N 219.240 1.518 30 40 BDEB Cc1cc(C)n(CC2CCN(CC#N)CC2)n1 84104613 DCBRRIKSYMYDFP-UHFFFAOYSA-N 232.331 1.736 30 40 BDEB CCCCC/C=N\Nc1nc(C)nc(N)n1 18192047 WOEKDOZVKLOIDA-GHXNOFRVSA-N 222.296 1.740 30 40 BDEB C[C@H](Sc1cccc(C#N)c1)C(N)=O 89369159 DVXYICPGVZCMRJ-ZETCQYMHSA-N 206.270 1.524 30 40 BDEB C[C@H]1CN(C)CCN1Cc1ccc(C#N)cc1 89939277 LMJQFIYEYVVCNZ-LBPRGKRZSA-N 229.327 1.694 30 40 BDEB C=C(C)CN(CC)C(=O)Cn1cc(Cl)cn1 77957193 DULIVZIRANRKND-UHFFFAOYSA-N 241.722 1.961 30 40 BDEB C[C@H]1CN(C2(C#N)CCCCC2)CCO1 41194330 GKJHOVIRLWXNAX-NSHDSACASA-N 208.305 1.934 30 40 BDEB C=CCNc1ccc(N)cc1C(=O)NC 225455294 WITVIBBSYFURFY-UHFFFAOYSA-N 205.261 1.226 30 40 BDEB CC[C@H](/C(=N/O)C1CC1)S(=O)(=O)CC 96524628 GEYLXGNQOICOLR-KGSKPCQNSA-N 219.306 1.440 30 40 BDEB C[C@@H](O)C#Cc1cc(F)c(F)c(F)c1 95632744 ZDICHMZTNLFCME-ZCFIWIBFSA-N 200.159 1.836 30 40 BDEB C#CCOC(=O)c1cnc2snc(C)c2c1 75127221 PHKKRXMWAKFWFG-UHFFFAOYSA-N 232.264 1.790 30 40 BDEB CC(C)(O)C#C[C@](C)(O)c1ccncc1 5243868 NZXUXBCGFPPEMJ-LBPRGKRZSA-N 205.257 1.063 30 40 BDEB C=CCOC(=O)[C@H](N)Cc1ccccc1 19594747 CDFATPKAADNQOR-LLVKDONJSA-N 205.257 1.286 30 40 BDEB N#Cc1ccc(OCC(=O)O)c(Cl)c1 22141959 JJLWMGQTXIYABP-UHFFFAOYSA-N 211.604 1.675 30 40 BDEB CC#CCN1CCC[C@H]1c1noc(CC)n1 72296408 VIKGOUYYKACBCR-JTQLQIEISA-N 219.288 1.792 30 40 BDEB CN/C(N)=N/CCc1ccc(OC(F)F)cc1 72280339 HMGJQOWJZODQET-UHFFFAOYSA-N 243.257 1.365 30 40 BDEB N#Cc1nccnc1N[C@H]1CC=CCC1 80120597 QAEGUVPHRLKAFO-VIFPVBQESA-N 200.245 1.869 30 40 BDEB N#Cc1cccc(C(=O)NCc2ccccn2)c1 8290030 OGRKPUHZVSNBOI-UHFFFAOYSA-N 237.262 1.883 30 40 BDEB CCC[C@H](C#N)NC(=O)CCCOCC 69454504 JGUSOTNOXNEVFA-SNVBAGLBSA-N 212.293 1.612 30 40 BDEB CCOc1ccc([C@@H](C#N)N2CCOCC2)cc1 19934572 HYTILDAGYAEXQN-CQSZACIVSA-N 246.310 1.982 30 40 BDEB C#CCNC(=O)c1ccc(NCC2CC2)nc1 83812660 YZLULUHGFZIRRO-UHFFFAOYSA-N 229.283 1.267 30 40 BDEB Cc1csc(CNC(=O)c2cc(C#N)c[nH]2)n1 72312157 ZVXAETUJHVFCIA-UHFFFAOYSA-N 246.295 1.581 30 40 BDEB C=CCNC(=O)NC[C@H]1COC2(CCCC2)O1 95459425 PUXPDAZWMZJPRG-JTQLQIEISA-N 240.303 1.157 30 40 BDEB COCCn1c(C)cc(C(=O)CC#N)c1C 85396854 VCVIYEBBYDRMEK-UHFFFAOYSA-N 220.272 1.848 30 40 BDEB CCOC(Cn1c(C)nc(C#N)c1C#N)OCC 97104469 NXDFLGOGBCVXNQ-UHFFFAOYSA-N 248.286 1.334 30 40 BDEB N#CCC(=O)NCCOc1ccccc1F 3160670 FVTSPAGQOYMYSV-UHFFFAOYSA-N 222.219 1.234 30 40 BDEB Cc1ccc(/C=N/NC(N)=S)c(C)c1 504776 SEPDUMUQRDUADZ-WUXMJOGZSA-N 207.302 1.471 30 40 BDEB CCOC(=O)/N=C(/C(=O)OC)C(F)(F)F 4268809 RJEMIPZJWKAIED-WCIBSUBMSA-N 227.138 1.319 30 40 BDEB C#CC[n+]1ccc(/C(=N\O)c2ccccc2)cc1 5286995 NSSHCDVQCAWQMV-UHFFFAOYSA-O 237.282 1.834 30 40 BDEB O=S1(=O)CC[C@H](NN=C2CCCCC2)C1 5612795 NLIBPAQIOUSBRF-JTQLQIEISA-N 230.333 1.083 30 40 BDEB COc1ccc(CN[C@@H]2CCCOC2)cc1C#N 87824298 YJASHCWASIBNFT-CYBMUJFWSA-N 246.310 1.835 30 40 BDEB C#CCNC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1 26260575 MSFRFVKQFYTTRH-NEPJUHHUSA-N 217.243 1.679 30 40 BDEB CCCNC(=O)CCNc1nc(C)ccc1C#N 45084803 HPDZRTALGZCKIW-UHFFFAOYSA-N 246.314 1.590 30 40 BDEB C=C(C)CN(CC)C(=O)[C@H](C)n1cccn1 58406277 BAQDHWWQDSEXLO-NSHDSACASA-N 221.304 1.869 30 40 BDEB C=CC[C@H]1S/C(=N/N=C/c2ccco2)NC1=O 9329776 UUNSFDBJZSYPDP-SZJBZFAYSA-N 249.295 1.777 30 40 BDEB N#CCN1CCC[C@H]1C(=O)OCc1ccccc1 68858505 YPSUMXKSGNXLMH-ZDUSSCGKSA-N 244.294 1.718 30 40 BDEB Cc1nnc(Br)c(C#N)c1C 87615432 SGSZPSPKDRQWII-UHFFFAOYSA-N 212.050 1.728 30 40 BDEB in-vitro C=CCOCc1nn(CC2CC2)c2c1CNCC2 306128513 HCSZTRQLDJGFFK-UHFFFAOYSA-N 247.342 1.641 30 40 BDEB C[C@]12CO[C@@]3(C(=O)NO)C[C@@H]1CC[C@]32C 217600584 UDJWLHOFZKRTGA-DMLMCSCLSA-N 211.261 1.087 30 40 BDEB C#CCOC(=O)c1nn(-c2ccccc2)nc1C 73633975 ZWHFPFPDVFOSPL-UHFFFAOYSA-N 241.250 1.366 30 40 BDEB CCOC(=O)c1cc(Cl)nc(C#N)c1 75619988 CMDTYYOJNVECOD-UHFFFAOYSA-N 210.620 1.783 30 40 BDEB CC#CCN(C)C(=O)NC1CC(F)(F)C1 334774129 COWRBTFNHLGKLF-UHFFFAOYSA-N 216.231 1.449 30 40 BDEB C[C@](NCC#N)(C(N)=O)c1cccc(Cl)c1 96455918 SUHSIBUBPUSXNS-LLVKDONJSA-N 237.690 1.154 30 40 BDEB Cc1cc(C)n(CC(=O)OC(C)C)c(=O)c1C#N 212941921 COJFFXWEDOSMMA-UHFFFAOYSA-N 248.282 1.288 30 40 BDEB C#CCOC[C@@H]1CO[C@@](C)(c2ccccc2)O1 2144183 ODLOKNAJMFKLBB-ZIAGYGMSSA-N 232.279 1.925 30 40 BDEB CN(C)/N=C\c1ccc([N+](C)(C)C)cc1 5351414 VWAICDVDXZSRPZ-RAXLEYEMSA-N 206.313 1.779 30 40 BDEB C=CCN1C(=O)[C@H](NC(C)=O)c2ccccc21 100291724 CJCCLSDPEZHEQQ-GFCCVEGCSA-N 230.267 1.396 30 40 BDEB COC(=O)[C@@H]1O[C@H]1c1ccc(OC)c(OC)c1 1699623 TVJWKSMUDASVSJ-WDEREUQCSA-N 238.239 1.317 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H]2C(C=O)[C@H]2C1 102237272 NZZFUILVSGRYMR-YUMQZZPRSA-N 211.261 1.298 30 40 BDEB COc1ccc(-n2cnc(C#N)c2N)cc1OC 1394264 DYOKRYYJOMOXEU-UHFFFAOYSA-N 244.254 1.343 30 40 BDEB C(=N/N=C/c1cccnc1)\c1cccnc1 1606540 OOXNKQISMJMZRH-KAVGSWPWSA-N 210.240 1.930 30 40 BDEB in-vitro CCN(C(=O)CCOC)c1ccc(C#N)cc1 95435358 IJYBNDDJMVHRSE-UHFFFAOYSA-N 232.283 1.948 30 40 BDEB CN(C)c1ccc(/C=[N+](/[O-])C(C)(C)CO)cc1 104202254 MVBMARYTMLWWMD-OQLLNIDSSA-N 236.315 1.453 30 40 BDEB C[N+](C)(C)c1ccc(/C(C#N)=N/O)cc1 104165740 VIOVZYCFVUICLE-ACCUITESSA-O 204.253 1.585 30 40 BDEB C=C(C)CN(CC)C(=O)c1cc[n+]([O-])cc1 73418982 AYZWVDQPBCJUMC-UHFFFAOYSA-N 220.272 1.358 30 40 BDEB N#C[C@H]1CN(c2ccccc2Cl)CC1=O 72206670 AYEBEDFPEVCOPA-QMMMGPOBSA-N 220.659 1.869 30 40 BDEB C(=N\N=C/c1cccnc1)\c1cccnc1 4532211 OOXNKQISMJMZRH-VULZFCBJSA-N 210.240 1.930 30 40 BDEB COCCNc1nnc(S[C@H](C)C#N)s1 6427603 UDMJQOIOFQFITK-ZCFIWIBFSA-N 244.345 1.601 30 40 BDEB O=[N+]([O-])c1ccc(/C=C/C=N/n2cnnc2)o1 3650202 RXGYIXICJVGDPI-LYTCUFGASA-N 233.187 1.327 30 40 BDEB N#Cc1ccc(N2CC[C@H](C(=O)O)C2)c(F)c1 62132897 OKLSAKLXOGFNEW-VIFPVBQESA-N 234.230 1.608 30 40 BDEB in-vitro C=CCNC(=O)c1cnc2ccccc2n1 8271491 RKNFSODZIXINTA-UHFFFAOYSA-N 213.240 1.546 30 40 BDEB COCCSc1nc(N)c(C#N)cc1C#N 73919791 SCWNJBBUCJMWRT-UHFFFAOYSA-N 234.284 1.146 30 40 BDEB C#CCOC(=O)C(=O)c1c(C)[nH]c2ccccc12 95949082 BJYZPVVFDRWFJC-UHFFFAOYSA-N 241.246 1.835 30 40 BDEB CC(=O)Nc1cccc(C(=O)/C=C\N(C)C)c1 44136255 AIWCFDGABJPHDI-FPLPWBNLSA-N 232.283 1.903 30 40 BDEB C/N=C(/N)NCC(C)(C)c1cccc(F)c1 195530453 OLGSUSXFLNNDLX-UHFFFAOYSA-N 223.295 1.637 30 40 BDEB CN(C)/C(N)=N/CCc1cccc2cc[nH]c12 252488286 IOPASORQCVPUTF-UHFFFAOYSA-N 230.315 1.587 30 40 BDEB CN(C)c1ccc(/C=C/C=N\n2cnnc2)cc1 19800598 SQYQYMYBJMOGGZ-CATNJWAPSA-N 241.298 1.891 30 40 BDEB CSc1nn(-c2ccccn2)c(N)c1C#N 36929496 ITFIKIKINBTIEN-UHFFFAOYSA-N 231.284 1.443 30 40 BDEB in-vitro N#Cc1cc[n+](CC(=O)c2cccs2)cc1 4175812 XVVZACWFMMKJDA-UHFFFAOYSA-N 229.284 1.790 30 40 BDEB COc1ccc(OC)c([C@@H](/C=N\O)OC)c1 17061561 SOOFYWAERRTYCE-HBZGRHIISA-N 225.244 1.851 30 40 BDEB C[C@]12CN([N+](=O)[O-])[C@]3(C#N)C[C@H]1CC[C@@]23C 100319096 KFBZGFJRHWJDSU-RCWTZXSCSA-N 221.260 1.582 30 40 BDEB COc1ccc(NC(=O)/C(=N\O)C(C)=O)cc1 104286901 VUICOSUQFXRPIF-RAXLEYEMSA-N 236.227 1.053 30 40 BDEB COC(=O)c1c(C)[nH]c(C(=O)OCC#N)c1C 3543378 AWBBRZDSMVANDC-UHFFFAOYSA-N 236.227 1.099 30 40 BDEB COc1ccccc1CC(=O)/C(=N/O)C(C)=O 67172611 AECXDJJMRKTOBE-OUKQBFOZSA-N 235.239 1.226 30 40 BDEB CCCCCn1c(O)cc(C)c(C#N)c1=O 16752895 LYMJCGZWRPGHKQ-UHFFFAOYSA-N 220.272 1.924 30 40 BDEB N#Cc1c(F)cccc1N1CCC[C@H](CO)C1 71837391 CLZMAOINOIUSGL-JTQLQIEISA-N 234.274 1.906 30 40 BDEB C#C[C@@H](C)OC(=O)c1ccnc(SC)c1 97049047 SHPXWRAIWVHBOT-MRVPVSSYSA-N 221.281 1.982 30 40 BDEB N/C(=N\CC1(O)CCC1)NC1CCCCC1 95964062 LZJCQHXEMWPUMR-UHFFFAOYSA-N 225.336 1.138 30 40 BDEB C#CCn1c(C(C)=O)cc(C(=O)O)c1CCC 78404591 YINVSWNYAKMOME-UHFFFAOYSA-N 233.267 1.975 30 40 BDEB CC1(C)[C@@]2(C(=O)NO)CC[C@@]1(C)[C@@H](O)C2 217593115 ICEUUZZLXOWAFH-SWPVVBRQSA-N 213.277 1.069 30 40 BDEB CS(=O)(=O)C[C@@H](C=O)C1CCCC1 217735293 CJXDMEDQMUKANM-SECBINFHSA-N 204.291 1.036 30 40 BDEB N#Cc1ccc(N2CCOCC2=O)c(F)c1 228950879 FEHBFYPRVXYWJA-UHFFFAOYSA-N 220.203 1.061 30 40 BDEB CCOC(=O)c1cnc(Cl)c(C#N)c1 90470864 RHNBUCQWECYBLV-UHFFFAOYSA-N 210.620 1.783 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@H]1O[C@@H]21 1535641597 ILMOZNJZHIYVRD-RYPBNFRJSA-N 211.261 1.393 30 40 BDEB NC(=S)N/N=C1\CCCCc2ccccc21 17886955 HOKJJMKQHAEGNX-SDNWHVSQSA-N 233.340 1.950 30 40 BDEB N#C[C@H]1CC=C(c2cccs2)NC1=O 19894600 QHUNZKHWCXZGKB-SSDOTTSWSA-N 204.254 1.749 30 40 BDEB CCOc1cccc(N/N=C(/C#N)C(=O)OC)c1 350923 HQILOESBDDKKOH-PTNGSMBKSA-N 247.254 1.550 30 40 BDEB C=CCNC(=O)Nc1ccc2snnc2c1 2483155 NUCVAGDAIMUUMV-UHFFFAOYSA-N 234.284 1.999 30 40 BDEB CCN1CCN([C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1 100965606 AWTAMPPIKIRJJE-XQUQRUNVSA-N 237.347 1.253 30 40 BDEB N/C(=N\O)c1cccc(CN2CCCCC2)c1 19474375 CDJQJMWMMWSOCT-UHFFFAOYSA-N 233.315 1.767 30 40 BDEB C/N=C(/NC)NCCOc1c(C)cccc1C 69656141 XGTHYLNEPZXXIB-UHFFFAOYSA-N 235.331 1.477 30 40 BDEB Cc1cc(=O)n(-c2ccccc2)c(O)c1C#N 39110949 SHUBSJAVSRCZBR-UHFFFAOYSA-N 226.235 1.723 30 40 BDEB CCS(=O)(=O)C[C@@H](C=O)C1CCCCC1 217734249 WDHQQOGATLPDRJ-LLVKDONJSA-N 232.345 1.817 30 40 BDEB C=CCn1c(C#N)cc(N)c1OCCOCC 225876469 MYLBSNHRSTYATE-UHFFFAOYSA-N 235.287 1.543 30 40 BDEB C/N=C(/N)NC[C@H](C)Oc1cccc(C)c1 195530951 RUYRAPGXJHEYSI-JTQLQIEISA-N 221.304 1.296 30 40 BDEB N#CCC(=O)NC(=O)NC1CCCCC1 41156640 FRQFYIZWTMBOSW-UHFFFAOYSA-N 209.249 1.059 30 40 BDEB C#C[C@H](C)OC(=O)c1ccc(F)c(NC(C)=O)c1 96420435 UVJCKNKPYLHIFL-QMMMGPOBSA-N 249.241 1.963 30 40 BDEB N#Cc1cccc(CC2(O)CCNCC2)c1 261355115 RRGPRTSEAXYUFL-UHFFFAOYSA-N 216.284 1.215 30 40 BDEB COC[C@@H]1CCCN(c2ccc(C#N)cn2)C1 79089836 DZDWJZSEDXTIMK-GFCCVEGCSA-N 231.299 1.816 30 40 BDEB Cc1nc(B2OC(C)(C)C(C)(C)O2)cs1 198093293 DRRASGOKAVZCPI-UHFFFAOYSA-N 225.122 1.751 30 40 BDEB C=CCN(Cc1ccc(OC)cc1)C(=O)[C@H](C)N 154818000 IBTPFXQNKIKFHG-NSHDSACASA-N 248.326 1.557 30 40 BDEB N#Cc1cn[nH]c1NCc1ccccc1O 1432627 XYMKCFSFZZRNLU-UHFFFAOYSA-N 214.228 1.599 30 40 BDEB NN=C1c2cc(N)ccc2-c2ccc(N)cc21 1710692 JUOVUWRNZBYMJJ-UHFFFAOYSA-N 224.267 1.543 30 40 BDEB N#CCN(C(=O)c1cccs1)C1CC1 57493935 DJDRUYMTLWNRDL-UHFFFAOYSA-N 206.270 1.876 30 40 BDEB C=C(Cl)CN1CCN(C(=O)N(C)C)CC1 58403722 QJFABWCOYBYJJY-UHFFFAOYSA-N 231.727 1.038 30 40 BDEB COC(=O)/C(=N/Nc1ccc(C)cc1)C(C)=O 103215443 FFPPLBDZOKCBDO-SDNWHVSQSA-N 234.255 1.525 30 40 BDEB C/N=C(/NCCc1cccs1)N1CCCC1 72270941 PWKQVZLGDNBTDR-UHFFFAOYSA-N 237.372 1.962 30 40 BDEB C=CCCN1CCSC[C@@H]1CC(=O)OC 89400773 IMMJSZSMZSWELQ-JTQLQIEISA-N 229.345 1.543 30 40 BDEB N#C[C@@H]1CN(c2cccc(Cl)c2)CC1=O 72206676 GILXAQVWRBQZAX-MRVPVSSYSA-N 220.659 1.869 30 40 BDEB CCOC(=O)C[C@@H]1CC2=C(CCCC2=O)O1 96526931 XDZTUGDUCDHDNF-QMMMGPOBSA-N 224.256 1.736 30 40 BDEB C[C@@H](/C(=N/O)c1ccccc1F)S(C)(=O)=O 96524493 IHFLLKQPBREWMW-PCWSUNNMSA-N 245.275 1.437 30 40 BDEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccccc1 252516059 PUBNILRBXYDFOL-IJLUTSLNSA-N 238.308 1.402 30 40 BDEB N#Cc1c(F)c(C#N)c(F)c(C#N)c1F 39278278 LWTFYBZNGZGGRD-UHFFFAOYSA-N 207.114 1.719 30 40 BDEB in-vitro C#CCNC(=O)N(C)[C@@H](C)CCSC 77537655 KNEQTBOQKQOPAI-VIFPVBQESA-N 214.334 1.403 30 40 BDEB N#Cc1cccnc1N[C@H]1CCC[C@@H]1C(N)=O 89773311 AGPIUPWVXHOJTF-UWVGGRQHSA-N 230.271 1.019 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C/c2ccc(C)o2)n1 18211178 KKFLWEROVPBRFP-WUXMJOGZSA-N 232.243 1.426 30 40 BDEB C[C@]1(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CO1 493791 IDPKVZZOAVBQQZ-BTDICHCPSA-N 233.223 1.966 30 40 BDEB Cc1nnc(NC2CCN(C)CC2)c(C#N)c1C 40217708 GTVPJSKGTBJUKQ-UHFFFAOYSA-N 245.330 1.471 30 40 BDEB C#CCNC(=O)NCCc1ccccc1OC 32862851 DSKARYJOKFSFIQ-UHFFFAOYSA-N 232.283 1.170 30 40 BDEB COc1ccc([C@@H]2CC(=O)C=C(N)C2)cc1 22127127 FCQZLMRHCIHBMT-JTQLQIEISA-N 217.268 1.984 30 40 BDEB Cn1cc(C(=O)NC2(C#N)CCCCC2)cn1 40216457 QNXQCOMKLNOXFZ-UHFFFAOYSA-N 232.287 1.376 30 40 BDEB O=[S@]1OC[C@@H](COc2ccccc2)O1 6660172 CFPKVTKDDGALCR-YMTOWFKASA-N 214.242 1.060 30 40 BDEB CN(C)/C=N\Cc1ccc2c(c1)OCO2 104307071 YVOAEGCEWBVMNH-GHXNOFRVSA-N 206.245 1.505 30 40 BDEB C=C(C)CN1CCC[C@@H](NC(=O)OCC)C1 47795191 SAVZIFXFPJSBQJ-LLVKDONJSA-N 226.320 1.773 30 40 BDEB C#CC#CC[C@@H](O)[C@H](O)CCCCCC=C 14722471 WOVGAQBKTGZPTO-ZIAGYGMSSA-N 220.312 1.871 30 40 BDEB endogenous,in-man C#CCN(CC#CC)CC(=O)NC1CCCC1 96441526 WVMACMYEDAQXAO-UHFFFAOYSA-N 232.327 1.004 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C2/CCn3cccc32)n1 84114481 DGNCPIDDSQYMFQ-DHDCSXOGSA-N 243.270 1.100 30 40 BDEB C=CC[C@H](C)[C@@H](C)N1CCO[C@H](C(=O)OC)C1 97084367 BMMYESWWAKQMGY-TUAOUCFPSA-N 241.331 1.461 30 40 BDEB CC#CCOc1cccc(O[C@@H](C)C(N)=O)c1 97144656 XBAMXMRNAFCBQV-JTQLQIEISA-N 233.267 1.341 30 40 BDEB C/N=C(\N[C@H]1CCC[C@@H]1C)N1CCCC1 84691749 BDWVVSXEFCHBJK-QWRGUYRKSA-N 209.337 1.846 30 40 BDEB CC(C)c1cc(C(=O)N[C@H](C#N)C2CC2)n(C)n1 95963037 OCOOEXFNFBDDDL-LLVKDONJSA-N 246.314 1.575 30 40 BDEB C=CCNC(=O)COc1cccc(F)c1 32942955 PXJSIQIZCISOOG-UHFFFAOYSA-N 209.220 1.507 30 40 BDEB N#Cc1ncn(CCC(=O)Nc2ccccc2)n1 12915899 VMBKSEQIIRRHJK-UHFFFAOYSA-N 241.254 1.179 30 40 BDEB CCN(CCO)Cc1ccccc1C#N 31945813 WRKPYZVFOVGIFN-UHFFFAOYSA-N 204.273 1.372 30 40 BDEB COCCOc1c(N)cc(C#N)n1CC(C)C 225875791 MBRGXDSWMAXAID-UHFFFAOYSA-N 237.303 1.623 30 40 BDEB N/C(=N\C1CCCC1)Nc1ncccc1[N+](=O)[O-] 225240743 LPDKSMBSCUEBAM-UHFFFAOYSA-N 249.274 1.659 30 40 BDEB CN(C)Cc1cc(C#N)cc(CN(C)C)c1O 148457545 JLWUXNRREUPEFY-UHFFFAOYSA-N 233.315 1.387 30 40 BDEB N#Cc1ccc(O)c(NC(=O)[C@H]2CCCOC2)c1 96450054 KQVRAJQRMZLTQW-JTQLQIEISA-N 246.266 1.629 30 40 BDEB COC(=O)C[C@@H](C)NC(=O)C1(C#N)CCCC1 79307873 LMTMRYMVVCMFNW-SECBINFHSA-N 238.287 1.138 30 40 BDEB Cc1nc(SCCO)c(C#N)c(C#N)c1C 78550040 NFIPZYKYFMXTFV-UHFFFAOYSA-N 233.296 1.526 30 40 BDEB N#CC1(C(=O)N2CCC(CF)CC2)CCC1 334533672 QZTOSILDQBNRGN-UHFFFAOYSA-N 224.279 1.888 30 40 BDEB C=C1C[C@@H](CCC[C@@H]2CC(=C)C(=O)O2)OC1=O 1740889 LCVMTTYXOXAZFL-GHMZBOCLSA-N 236.267 1.900 30 40 BDEB CN(C)/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 3671501 PLYHJUIJFMUULU-UXBLZVDNSA-N 238.203 1.399 30 40 BDEB C#CCOc1ccc(F)cc1NC(N)=O 96435299 ORZBPVJXCZVJIK-UHFFFAOYSA-N 208.192 1.328 30 40 BDEB CC#C[C@@](O)(C(=O)OCC)C1CCCCC1 1705506 SDWZKAHFZMWRTP-ZDUSSCGKSA-N 224.300 1.884 30 40 BDEB CCOC(=O)[C@@H](c1ccccc1)[N+](C)(C)C 6403345 JKPWKAGNNCZCFH-GFCCVEGCSA-N 222.308 1.997 30 40 BDEB COC(=O)/C=C/C(=O)c1ccc(OC)cc1 32627167 PZFZTRCQJQJNNP-BQYQJAHWSA-N 220.224 1.607 30 40 BDEB C#CCNC(=O)c1cn2ccc(C)cc2n1 32819426 AAHISEILDFSTLO-UHFFFAOYSA-N 213.240 1.006 30 40 BDEB C=CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 2769739 YPBAEJMESJTSPH-UHFFFAOYSA-N 232.195 1.377 30 40 BDEB C=C(C)Cn1c(-c2ccccn2)noc1=O 69452759 PJUUSLRWYPSQNH-UHFFFAOYSA-N 217.228 1.474 30 40 BDEB N#Cc1ccc(NC(=O)[C@H]2CCCO2)cc1 4460355 UZHRXBRRHUEPFR-LLVKDONJSA-N 216.240 1.676 30 40 BDEB C#CCNC(=O)COc1ccc(C(C)=O)cc1 18170240 MNJLWRWBVLWJOL-UHFFFAOYSA-N 231.251 1.017 30 40 BDEB CCN(CC#N)C(=O)CCSc1ccccn1 87189705 YHCFQSSYSUJWKB-UHFFFAOYSA-N 249.339 1.936 30 40 BDEB CN/C(=N/Cc1ccccc1)NCCSC 75583176 TUHWQJGXXFUZRP-UHFFFAOYSA-N 237.372 1.715 30 40 BDEB Cn1cc(Br)cc(C#N)c1=O 95616539 RYKBEVODXFFZTD-UHFFFAOYSA-N 213.034 1.019 30 40 BDEB CCCc1nnc(/N=C(\O)CN)s1 31959157 QMACHNIMSONGHN-UHFFFAOYSA-N 200.267 1.037 30 40 BDEB C#CCOc1ccc([N+](=O)[O-])c(O)c1C 36018989 VLIIAPZQLMXDLR-UHFFFAOYSA-N 207.185 1.621 30 40 BDEB N#Cc1cc(C=O)cc(Br)c1O 225721653 WLMRDFIFVZQFGQ-UHFFFAOYSA-N 226.029 1.839 30 40 BDEB C/N=C(/NC)NCC1(C)Cc2ccccc2C1 93882534 DINQSUIITABBRT-UHFFFAOYSA-N 231.343 1.586 30 40 BDEB C=C(C)CN1C(=O)N[C@](C)(C(C)C)C1=O 92892556 FMVIWFWKHMLPHC-LLVKDONJSA-N 210.277 1.529 30 40 BDEB N#Cc1ccc([C@@H](O)CN2CCCOCC2)cc1 61918464 HBLQILBOSWAXAV-AWEZNQCLSA-N 246.310 1.314 30 40 BDEB COC(=O)[C@@H](NCCCC#N)C(C)(C)C 89694563 ZNDGRQULBKVTMJ-SECBINFHSA-N 212.293 1.467 30 40 BDEB CCCNC(=S)N/N=C(\C)c1ccccn1 5648290 WYTOKZJSUZKLNF-NTEUORMPSA-N 236.344 1.680 30 40 BDEB CC(C)CCN1C(=O)/C(=N\N)c2ccccc21 7276659 RZHHORRNOKXTDA-QINSGFPZSA-N 231.299 1.742 30 40 BDEB Cc1ccccc1N/N=C1/CCCNC1=O 102642752 IDMYZZXLGGLCOS-PTNGSMBKSA-N 217.272 1.673 30 40 BDEB N#Cc1ccccc1OCC(=O)C1CC1 52646 QDKYOSXDWZEWAV-UHFFFAOYSA-N 201.225 1.916 30 40 BDEB Cc1ccc(F)c(S(=O)(=O)N[C@@H](C)C#N)c1 89624083 ZOTKPWGKHFSTAD-QMMMGPOBSA-N 242.275 1.325 30 40 BDEB C#CCNC(=O)[C@@H](C)Sc1cccc(OC)c1 27663763 RDXGYKWRVKWQTD-SNVBAGLBSA-N 249.335 1.925 30 40 BDEB c1ccc(CCN2CC[C@H]3O[C@@H]3C2)cc1 118233889 VPVIXOOQCRNCHK-CHWSQXEVSA-N 203.285 1.702 30 40 BDEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(C)o2)C1=O 3579459 BGMNXTWJVLWFHO-GKWYLQRDSA-N 249.270 1.642 30 40 BDEB CCCNC(=O)CN(C)Cc1cccc(C#N)c1 12900345 JNRHBLOFAPRISV-UHFFFAOYSA-N 245.326 1.516 30 40 BDEB C#CCOc1ccccc1OCC(=O)NC(C)C 69704270 SHGMQGYXBRQVMH-UHFFFAOYSA-N 247.294 1.602 30 40 BDEB CCOC(=O)C[n+]1c(C)ccc2c1CCC2 4671215 RQBQSJJITDZPIH-UHFFFAOYSA-N 220.292 1.334 30 40 BDEB O=C(O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F 19225902 CRARUCXWDNEBTJ-QVQDZQDPSA-N 237.177 1.181 30 40 BDEB C=CCNc1ccc(C(=O)O)cc1[N+](=O)[O-] 19844507 CLXPQLMFDNLGKL-UHFFFAOYSA-N 222.200 1.891 30 40 BDEB COc1cc(C#N)ccc1OCCn1cncn1 72293911 QZHWGBUEZWNTGU-UHFFFAOYSA-N 244.254 1.237 30 40 BDEB COCc1nn(Cc2ccccc2)c(N)c1C#N 225838524 VMLFBHBNBRJKEX-UHFFFAOYSA-N 242.282 1.532 30 40 BDEB CC[C@](Br)(C#N)S(C)(=O)=O 96522084 PYRZJKHMLXONHR-RXMQYKEDSA-N 226.095 1.056 30 40 BDEB C=CCN(CC1CCCCC1)C(=O)[C@@H](C)N 159851758 ZSTXPLBOOJYQFK-LLVKDONJSA-N 224.348 1.929 30 40 BDEB CCOc1ccc(NN=C(C#N)C#N)cc1 46463 SXBKRRIBFWTPPO-UHFFFAOYSA-N 214.228 1.900 30 40 BDEB Cc1cnn(C[C@H](C)Nc2ccc(C#N)cn2)c1 71186468 NEZFHUZUQMZDRM-NSHDSACASA-N 241.298 1.959 30 40 BDEB CCOC(=O)[C@H](C#N)c1ccc(OC)cc1 38952725 DHRZNYVSWZTZMD-LLVKDONJSA-N 219.240 1.865 30 40 BDEB Cc1cc2c(c(SCC#N)n1)C(=O)OC2 4687068 IIMNPPTVUFYDGA-UHFFFAOYSA-N 220.253 1.676 30 40 BDEB C#CCNC(=O)N1C[C@H](C)CCC[C@H]1C 80565707 IMCHVARHQMHUCA-GHMZBOCLSA-N 208.305 1.840 30 40 BDEB C=CCNC(=O)c1cnc(C2CC2)nc1 222591851 OELWOTZNYMXWRM-UHFFFAOYSA-N 203.245 1.270 30 40 BDEB Cc1ccc(NC(=O)NC[C@@H]2CO2)cc1 95096999 UFHAUDLXXWEIBB-SNVBAGLBSA-N 206.245 1.515 30 40 BDEB CC#CC/N=C(/NCc1ccccc1)N(C)C 97230149 ALQPDKGUGCHXHJ-UHFFFAOYSA-N 229.327 1.717 30 40 BDEB C=CCNc1nn(-c2ccc(F)cc2)nc1C#N 256048773 WCOVQOQYEQWRDC-UHFFFAOYSA-N 243.245 1.876 30 40 BDEB N#Cc1cc(Br)ccc1CO 238725090 KGISXIMEYMWFQE-UHFFFAOYSA-N 212.046 1.813 30 40 BDEB COC(=O)C(=O)[C@@H](C#N)c1cccs1 12357224 DSTQAOALXQBPJB-LURJTMIESA-N 209.226 1.097 30 40 BDEB O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\O 16449454 RSAXUEMHVKBRSZ-YFHOEESVSA-N 224.172 1.052 30 40 BDEB in-vitro CCOC(=O)[C@@H](C#N)c1cccc(F)c1 2530176 NZDDOGDUKXFCRY-JTQLQIEISA-N 207.204 1.996 30 40 BDEB in-vitro COC(=O)C[C@]1(O)C=CC(=O)c2ccccc21 1570447 GLXZFDXJFUVICZ-CYBMUJFWSA-N 232.235 1.190 30 40 BDEB CCCCOCCOCCOC[C@@H]1CO1 2572952 CFBQBJOAPKRQKK-LLVKDONJSA-N 218.293 1.235 30 40 BDEB CC[C@@H](C#N)Oc1cc(CN)ccc1OC 43538652 WQYBHJWEURGHRU-JTQLQIEISA-N 220.272 1.835 30 40 BDEB in-vitro C#CCNC(=O)c1ccc(N2CCCC2=O)cc1 12981239 MSQILSHLLHEMJH-UHFFFAOYSA-N 242.278 1.176 30 40 BDEB COc1ccc(C(=O)CC#N)cc1[N+](=O)[O-] 19481903 WMUSLUFSIIENJD-UHFFFAOYSA-N 220.184 1.700 30 40 BDEB C=CCOCCNCc1ccc2c(c1)OCCO2 96002129 RMDIUHJQSXERMW-UHFFFAOYSA-N 249.310 1.750 30 40 BDEB CC1=NN(CCC#N)C(=O)/C1=C1\CCCCCN1 16039350 MJPYKWBGAAGUOX-VAWYXSNFSA-N 246.314 1.536 30 40 BDEB C#CCNC(=O)N[C@@H]1CCc2ccccc21 32843819 BQEONHILVHUDEX-GFCCVEGCSA-N 214.268 1.606 30 40 BDEB Cc1cc(C)nc(/N=C(\N)NC(C)(C)C)n1 33747951 SZYUSDJRPOCATG-UHFFFAOYSA-N 221.308 1.428 30 40 BDEB C#CCNC(=O)c1cccc(OCC)c1 49084272 OEMWYZHCIVFVOS-UHFFFAOYSA-N 203.241 1.448 30 40 BDEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccccc1 225632644 WYBLNYYNYXWRKE-GMTAPVOTSA-N 224.281 1.012 30 40 BDEB C[C@@H]1C[C@@H](CC/N=C(\N)N(C)C)CCO1 195559393 RCZJQITUFPLRSK-ZJUUUORDSA-N 213.325 1.068 30 40 BDEB COc1cc(/C=N/O)cc([N+](=O)[O-])c1O 85409898 ZLFZPNRIGZTJQX-RUDMXATFSA-N 212.161 1.117 30 40 BDEB CN(Cc1ccc(C#N)cc1)[C@@H]1CCCNC1 85332577 JAYHPSZFXICUQE-CQSZACIVSA-N 229.327 1.742 30 40 BDEB N#Cc1ccc(OCCC2CCNCC2)nc1 98213547 IIAHKSDBCCZPQS-UHFFFAOYSA-N 231.299 1.722 30 40 BDEB N#Cc1ccc(N2C(=O)N[C@H](C3CC3)C2=O)cc1 54503700 MQYXRFRQEXCAHX-LLVKDONJSA-N 241.250 1.393 30 40 BDEB CC(C)NC(=S)N/N=C/c1cccc(O)c1 3272749 XQMFMEXXWVXIJK-KPKJPENVSA-N 237.328 1.599 30 40 BDEB Cc1cnn(C2CN(c3ccc(C#N)cn3)C2)c1 69564580 HBDJWESCKQZGMI-UHFFFAOYSA-N 239.282 1.520 30 40 BDEB Cn1nc(Cc2cccc(F)c2)c(C#N)c1N 225829222 KRSGOSGEULATRQ-UHFFFAOYSA-N 230.246 1.604 30 40 BDEB Cc1nn(C(C)C)cc1CN=c1[nH][nH]cc1C#N 331242624 OPBFBFYQWKXWSY-UHFFFAOYSA-N 244.302 1.401 30 40 BDEB Cc1ccc(/C(CS(C)(=O)=O)=N\O)cc1 96524442 XRKUGYDJWURFSC-KHPPLWFESA-N 227.285 1.218 30 40 BDEB CC1(C)[C@]2(C)CC[C@@]1(C(=O)NO)C[C@H]2O 252515272 ICEUUZZLXOWAFH-ONOSFVFSSA-N 213.277 1.069 30 40 BDEB COC[C@H]1CCCN(c2ccc(C#N)cn2)C1 79089840 DZDWJZSEDXTIMK-LBPRGKRZSA-N 231.299 1.816 30 40 BDEB N#CCSCC(=O)Nc1ccccn1 40516602 JEPGQKXPZRZPNT-UHFFFAOYSA-N 207.258 1.277 30 40 BDEB C=C[C@H]1CCC[S@@+]1CC(=O)OCC 5707017 CHEHJYGTGGYZQS-ZANVPECISA-N 201.311 1.516 30 40 BDEB CC1=NOC(=O)/C1=C/c1ccc(O)cc1O 100552464 UDLBVOGNJMFIAF-RUDMXATFSA-N 219.196 1.414 30 40 BDEB N#Cc1ccc(CNCCCn2ccnc2)cc1 20313998 DQEUKWWOOLHYAN-UHFFFAOYSA-N 240.310 1.935 30 40 BDEB Nc1cc[n+](CC(=O)C2CC2)c2ccccc12 1822178 DSQLBUCZGSKLDF-UHFFFAOYSA-O 227.287 1.689 30 40 BDEB C/N=C(/NCCc1ccccc1)NCC1CC1 95396936 IUSMDOTYTDLAKD-UHFFFAOYSA-N 231.343 1.804 30 40 BDEB CCCNC(=O)CCCC(=O)O[C@@H](C#N)CC 84711240 XVFNVCZRCXRIEB-SNVBAGLBSA-N 240.303 1.528 30 40 BDEB C[C@@H](c1ccccc1)[C@](C)(O)C(=O)OCC#N 95963499 XXILCZYOVWZJFT-GWCFXTLKSA-N 233.267 1.608 30 40 BDEB NC(N)=Nc1ccccc1Br 34936091 GXARZGKLZBBOQT-UHFFFAOYSA-N 214.066 1.354 30 40 BDEB CC/N=C(\N)N(C)Cc1ccc(OCC)cc1 73741115 JAOPDPSSTNQMQC-UHFFFAOYSA-N 235.331 1.852 30 40 BDEB C=CCOC(=O)[C@H](N)[C@H](C)OC(C)(C)C 196262502 SDTMVIKHZLMJBS-DTWKUNHWSA-N 215.293 1.247 30 40 BDEB C#CCNC(=O)N1CCC[C@H]2CCC[C@H]21 80587273 FQNXYCHYFIODAC-GHMZBOCLSA-N 206.289 1.594 30 40 BDEB N#Cc1ccsc1C(=O)OCCCC(N)=O 83772592 TUVONGAWOQVBHP-UHFFFAOYSA-N 238.268 1.042 30 40 BDEB C=CC[C@H](CC)NC(=O)NC[C@@H](C)C#N 252478528 AOYVAUOXTDAHFL-UWVGGRQHSA-N 209.293 1.800 30 40 BDEB C[C@@H](C#N)CN(C)C(=O)/C=C/c1ccco1 58363958 DZDOKSWQNJZOFN-PORFMDCZSA-N 218.256 1.911 30 40 BDEB Cc1ccc(C(=O)/C=C\NCC#N)cc1 16291707 XNHQQLSTUQYYND-VURMDHGXSA-N 200.241 1.805 30 40 BDEB O=C1CS/C(=N\N=C/c2ccccc2)N1 19285994 PYLFIXICMYGMMZ-WDZFZDKYSA-N 219.269 1.240 30 40 BDEB O=C(NO)c1cc(F)ccc1Br 19423679 KBUSXGMFBYLCNX-UHFFFAOYSA-N 234.024 1.707 30 40 BDEB CC(=O)N1CCCN(c2ccccc2C#N)CC1 40512400 HPCXNKFWJMLZCT-UHFFFAOYSA-N 243.310 1.617 30 40 BDEB O=[S@@]1OC[C@@H](COc2ccccc2)O1 245243 CFPKVTKDDGALCR-OTYXRUKQSA-N 214.242 1.060 30 40 BDEB CNC(=S)N/N=C(\C)c1ccc(O)cc1 56683329 XHXZDLQSDCGCAW-KPKJPENVSA-N 223.301 1.210 30 40 BDEB C[N+](C)(C)CC#CCCCC#CC[N+](C)(C)C 1803543 MNVGOZKWIWMDBV-UHFFFAOYSA-N 236.403 1.576 30 40 BDEB O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCC(O)CC1 100986942 OTIGUBJASOPQBM-GURIACGJSA-N 224.304 1.072 30 40 BDEB C=C1Cn2c(nnc2-c2ccncc2)S1 45951903 REMNLQZAAOITBT-UHFFFAOYSA-N 216.269 1.960 30 40 BDEB O=C(CO/N=C/c1ccco1)NCc1ccco1 9453395 CJYKUQLXWIKGEM-RIYZIHGNSA-N 248.238 1.540 30 40 BDEB C[C@H]1CN(C)CCN1Cc1ccccc1C#N 89939299 AVHUAKHCRTVRLT-LBPRGKRZSA-N 229.327 1.694 30 40 BDEB CC1(C)C/C(=N/O)C[C@@](C)(S(=O)(=O)O)C1 5734314 QXCBQYMBVRDFTF-SBMLRHLQSA-N 235.305 1.673 30 40 BDEB C=CCN1C(=O)C(=O)c2ccccc2C1=O 13683126 RFPACNBGGYBCGT-UHFFFAOYSA-N 215.208 1.038 30 40 BDEB in-vivo CC#CCSCc1noc(COC)n1 166842219 UNPBEZDIYXUSKO-UHFFFAOYSA-N 212.274 1.473 30 40 BDEB CC(=O)/C(=C/c1cccc(Cl)c1)C(N)=O 6363209 AURXTIPUOQANMM-POHAHGRESA-N 223.659 1.798 30 40 BDEB CC(=O)C(=CCCC(C(C)=O)C(C)=O)C(C)=O 1675052 KVOLXMWIJWDXTN-UHFFFAOYSA-N 238.283 1.665 30 40 BDEB Cc1ccc(C(=O)CC=O)cc1[N+](=O)[O-] 101838340 LIPAIINTVJHKLP-UHFFFAOYSA-N 207.185 1.675 30 40 BDEB N#Cc1cccc2c1ccn2CC(=O)O 20436691 ICHFJSNDSWGZHT-UHFFFAOYSA-N 200.197 1.598 30 40 BDEB C[C@H](C#N)OC(=O)C[C@@H]1CSCCS1 89368638 DFZAVDAGXKLJAR-HTQZYQBOSA-N 231.342 1.680 30 40 BDEB CC(C)C[C@@](C)(NCCCCC#N)C(N)=O 71920947 ZJRZCKRRFDLNCI-GFCCVEGCSA-N 225.336 1.560 30 40 BDEB COC(=O)[C@@H]1O[C@]12CCc1ccccc1C2 84324049 BPWPEIAFRGSHIN-AAEUAGOBSA-N 218.252 1.486 30 40 BDEB CN(CC(=O)O)Cc1ccc(C#N)cc1 35304256 SRIAGPARHQOCNW-UHFFFAOYSA-N 204.229 1.075 30 40 BDEB CC(=O)C1=CNC(=O)C[C@@H]1c1ccccc1 4267709 FJEASVHBVJDDBR-LLVKDONJSA-N 215.252 1.763 30 40 BDEB biogenic CC(C)(C)OC(=O)N1C[C@@H]2C=CC(=O)[C@H]2C1 40448478 KQABZJNBTQCLPD-IUCAKERBSA-N 223.272 1.608 30 40 BDEB CN/C(=N/CCOC(C)C)NCc1ccco1 195560947 QOAPBUCBHOMYCN-UHFFFAOYSA-N 239.319 1.370 30 40 BDEB N#Cc1ccccc1OC[C@H]1CCNC1 51889130 CVRNREJRSOFZNR-JTQLQIEISA-N 202.257 1.547 30 40 BDEB C[C@H](O)C#Cc1cc(F)c(F)c(F)c1 95632743 ZDICHMZTNLFCME-LURJTMIESA-N 200.159 1.836 30 40 BDEB C#CCNC(=O)NCCCOc1cccc(C)c1 29325135 DFQPSNRNFKCOMA-UHFFFAOYSA-N 246.310 1.696 30 40 BDEB C=C[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 96032306 FHFNKDYYKYMVIJ-LLVKDONJSA-N 213.277 1.544 30 40 BDEB in-vitro N#Cc1ccc(/N=N/N2CCOC2)cc1 17142328 HVERNVNJWOPZRN-OUKQBFOZSA-N 202.217 1.847 30 40 BDEB C=CCN(CC(N)=O)Cc1ccc(Cl)s1 15292903 DCEHZIUCXNEECH-UHFFFAOYSA-N 244.747 1.875 30 40 BDEB Cc1ccccc1C(=O)/C=C1/NC(=O)CS1 100103696 WIBUPYDOTYSKFW-SDQBBNPISA-N 233.292 1.882 30 40 BDEB CC(C)[C@](C)(C#N)NC(=O)CN1CCCC1 32830810 LCOPQJZBGOFYEQ-LBPRGKRZSA-N 223.320 1.137 30 40 BDEB CCc1nc(Cn2cnc(C#N)n2)cs1 27723200 CTQGYOPHQMXSMC-UHFFFAOYSA-N 219.273 1.217 30 40 BDEB C/C=C\C(=O)c1c(OC)cc(=O)oc1C 105561406 VVYCRPVWBIEKIW-PLNGDYQASA-N 208.213 1.716 30 40 BDEB N#Cc1cccnc1N[C@H]1CCN2CCCC[C@H]12 47272594 WVPQGAVZZACZFW-QWHCGFSZSA-N 242.326 1.992 30 40 BDEB C=CCNC(=O)COc1cc(C)ccc1F 85565952 BNEJYVZWGTWPSZ-UHFFFAOYSA-N 223.247 1.815 30 40 BDEB N#Cc1ccc(NCCCn2cccn2)nc1 73286377 ZIDWZSQHJPXOMH-UHFFFAOYSA-N 227.271 1.652 30 40 BDEB C=C(C)COCCNC(=O)Cc1ccccc1O 89914050 YNKJWPLATWQGRR-UHFFFAOYSA-N 249.310 1.644 30 40 BDEB CCN1CC(=O)N[C@@H]1c1cccc(C#N)c1 189894611 LIJKJRNDMVZTNW-LBPRGKRZSA-N 215.256 1.009 30 40 BDEB CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccccc1 218009910 XMJHQJYINOXKAY-GARJFASQSA-N 221.281 1.337 30 40 BDEB C=CCN1C(=O)Cc2ccc([N+](=O)[O-])cc2C1=O 256053832 TVNNSXWNTPONRR-UHFFFAOYSA-N 246.222 1.306 30 40 BDEB CN(Cc1cccc(C#N)c1)c1cnccn1 57363550 MPWPPQGFQKITET-UHFFFAOYSA-N 224.267 1.985 30 40 BDEB COc1ccc(/N=C2\COCCN2)cc1 225233 WPLRCBNUDJJXDA-UHFFFAOYSA-N 206.245 1.345 30 40 BDEB COc1ccc(/C=N/c2n[nH]c(C(=O)O)n2)cc1 5513485 BBMSHJQYHPDYSK-WUXMJOGZSA-N 246.226 1.262 30 40 BDEB CC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1 2558964 UVSOURZMHXZMJW-SNVBAGLBSA-N 244.312 1.471 30 40 BDEB Cc1cc(O)n(CC(C)C)c(=O)c1C#N 2842755 YXOQELKEKJGNHR-UHFFFAOYSA-N 206.245 1.390 30 40 BDEB COC(=O)[C@@H]1O[C@]1(C)c1ccccc1OC 84324071 VLYREJMJQZGCTP-CMPLNLGQSA-N 222.240 1.482 30 40 BDEB COCCCCC(=O)/N=C1/NCCS1 58418055 MBPUZDZYLOHORC-UHFFFAOYSA-N 216.306 1.022 30 40 BDEB Cc1nnc(N2CCO[C@@H](C)C2)c(C#N)c1C 29441063 QNINGFWEMJCSIQ-QMMMGPOBSA-N 232.287 1.190 30 40 BDEB CC(=O)Nc1ccc(NC(=O)CC#N)cc1 2646150 XVOYQSBFDOFTCT-UHFFFAOYSA-N 217.228 1.497 30 40 BDEB in-vitro C#CCNC(=O)CN1CCc2sccc2[C@@H]1C 7878998 IJSORYLPRLVUKU-JTQLQIEISA-N 248.351 1.417 30 40 BDEB C=CCNCc1ccc(OCC(=O)O)cc1 62716799 BCMCXSQEUBNVAR-UHFFFAOYSA-N 221.256 1.426 30 40 BDEB C=CCNCc1cccc(OCC(=O)O)c1 62717071 KNSROUAWLIVTLU-UHFFFAOYSA-N 221.256 1.426 30 40 BDEB C#CCOc1cc(C)sc1C(=O)OC 96510893 SPGAPAAEDRZYQV-UHFFFAOYSA-N 210.254 1.855 30 40 BDEB CS(=O)(=O)c1ccc(COC[C@H]2CO2)cc1 95096184 SUBZYJLQLXMGOL-JTQLQIEISA-N 242.296 1.006 30 40 BDEB CC(C)c1ccc(/C=N/NC(=N)N)cc1 1280755 UYZCPSADODKMEY-VGOFMYFVSA-N 204.277 1.627 30 40 BDEB CCc1ccc(/C=N/NC(N)=S)cc1 131105 GHYBFTMRZWJKKV-KPKJPENVSA-N 207.302 1.416 30 40 BDEB C=CCNC(=O)NCc1ccccc1C 32862640 KLBUMHXDHSHOEZ-UHFFFAOYSA-N 204.273 1.980 30 40 BDEB C#CCN1CCN(Cc2ccsc2)CC1 52711920 SHVDCIFKARQPHT-UHFFFAOYSA-N 220.341 1.499 30 40 BDEB CCCCn1nnnc1/N=C/c1ccccc1O 3169891 ICEXCLXSECBVQN-UKTHLTGXSA-N 245.286 1.929 30 40 BDEB N#CCCCn1nnc(-c2ccccc2)n1 1570769 KBUBMOIYOYKKKP-UHFFFAOYSA-N 213.244 1.644 30 40 BDEB C=CC[N+]1(CC=C)C[C@@H](C)[C@@H](O)C[C@@H]1C 4837170 HXYOEAIXJQKOJY-AGIUHOORSA-N 210.341 1.964 30 40 BDEB C=CCNC(=S)Nc1nc(C)cc(C)n1 6922220 KBVSAPQWSWIMIH-UHFFFAOYSA-N 222.317 1.566 30 40 BDEB COc1ccc(/C=C2\C(=O)COC2=O)cc1 1713782 IJNACORLSWPDBH-UXBLZVDNSA-N 218.208 1.205 30 40 BDEB CC[C@H](CO)NCc1cc(C#N)n(C)c1C 58011345 MFROMXDROGTNMN-LLVKDONJSA-N 221.304 1.066 30 40 BDEB C#Cc1cccc(NC(=O)c2ccc(=O)[nH]c2)c1 12890060 HXDRJPBLJDKGTR-UHFFFAOYSA-N 238.246 1.609 30 40 BDEB C#CCNC(=O)[C@H]1Cc2ccccc2S1 13023124 PQGULCXAJXYGDH-LLVKDONJSA-N 217.293 1.453 30 40 BDEB CC(=O)Nc1[nH]c2c(c1C#N)CCCC2 4015322 MARUVWULCKXYKR-UHFFFAOYSA-N 203.245 1.724 30 40 BDEB N#Cc1c(C(=O)O)cc(C2CC2)nc1S 4205365 JODNYZGIGVLZGQ-UHFFFAOYSA-N 220.253 1.818 30 40 BDEB in-vitro CCn1cc(C(=O)/C=C/c2cnn(C)c2)c(C)n1 6490239 GMDPFOQXCKQBFT-AATRIKPKSA-N 244.298 1.841 30 40 BDEB N#C[C@H]1C(=O)N=C(N2CCCC2)NC12CCCC2 14608371 GDYMKXWKPMDVRT-JTQLQIEISA-N 246.314 1.021 30 40 BDEB C#C[C@H](C)OC(=O)c1cc(CC(C)C)n[nH]1 96442434 QWPQJSWCNBNNEY-VIFPVBQESA-N 220.272 1.787 30 40 BDEB C[C@@H]1CN(C(=O)c2cccc(C#N)c2)CCO1 19438181 KVYKHAYFYDFZIM-SNVBAGLBSA-N 230.267 1.419 30 40 BDEB COc1c([N+](=O)[O-])cc(C#N)cc1[N+](=O)[O-] 26508470 BZWSSFZXYORCNB-UHFFFAOYSA-N 223.144 1.383 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@@H]1O[C@@H]12 1535641598 ILMOZNJZHIYVRD-XAVMHZPKSA-N 211.261 1.393 30 40 BDEB C=C(C)CN1CCN(c2cnccn2)CC1 46504095 VULLTGOGRNJAOQ-UHFFFAOYSA-N 218.304 1.175 30 40 BDEB N#Cc1cccc(SCCn2cncn2)c1 96467343 SXYGQLKYYQYJJN-UHFFFAOYSA-N 230.296 1.942 30 40 BDEB C#CC[C@H](CC)NC(=O)N[C@](C)(CO)C1CC1 96475256 KCJJLRQMNFFUPD-WCQYABFASA-N 238.331 1.249 30 40 BDEB C=CCN1Cc2c(cnn2C)[C@@H](COC)C1 96068255 LPUPKMGQZCHHII-SNVBAGLBSA-N 221.304 1.152 30 40 BDEB Cc1n[nH]c(=O)nc1N/N=C1\CCCC[C@@H]1C 110860 IHJYYHQZRAMZBI-VUNYNCOWSA-N 235.291 1.451 30 40 BDEB C/C(=N\Nc1ncnc2ccccc12)C(=O)O 4536824 SBJZWEHFFRRLQI-VGOFMYFVSA-N 230.227 1.502 30 40 BDEB C=CC[N+]1(CC=C)C[C@H](C)[C@@H](O)C[C@@H]1C 1258032 HXYOEAIXJQKOJY-AVGNSLFASA-N 210.341 1.964 30 40 BDEB CC(C)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 1763024 SKEMEAIANCBOLC-UHFFFAOYSA-N 245.256 1.709 30 40 BDEB CCOC(=O)[C@@H](C#N)c1cc(Cl)ncn1 4600510 KUOXAUNPGJJKSV-LURJTMIESA-N 225.635 1.300 30 40 BDEB COC(=O)c1c(C#N)cc(C)nc1Cl 35323591 SGNRALBTAOINJK-UHFFFAOYSA-N 210.620 1.702 30 40 BDEB N#Cc1cc(CCN)cc(Br)n1 95767962 IOFJWAHQECRDBD-UHFFFAOYSA-N 226.077 1.217 30 40 BDEB CS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccccc1 218009996 XMJHQJYINOXKAY-DCAQKATOSA-N 221.281 1.337 30 40 BDEB N#Cc1cc2cc(Cl)cnc2nc1O 71289249 QVGFIQQYPNCDQN-UHFFFAOYSA-N 205.604 1.860 30 40 BDEB C=CCNC(=S)N(CC)Cc1ccncc1 35585820 IJAPGTFLAVJCRP-UHFFFAOYSA-N 235.356 1.964 30 40 BDEB N#Cc1cc(Br)ncc1F 95942492 GLUXDIYRUHBWMX-UHFFFAOYSA-N 200.998 1.855 30 40 BDEB in-vitro O=C(NC[C@H]1CO1)c1ccc(F)c(F)c1 95096923 NLGJIYYGROAGCW-ZETCQYMHSA-N 213.183 1.093 30 40 BDEB C#CCOc1c(OC)cccc1C(=O)N(C)C 97379400 JWIQOBRCPBCBBD-UHFFFAOYSA-N 233.267 1.409 30 40 BDEB CCc1nnc(N(C)OC)c(C#N)c1CC 91601574 KGJJXMKDYMMJCH-UHFFFAOYSA-N 220.276 1.471 30 40 BDEB S=C(N/N=C/c1ccccc1)N1CCOCC1 350991 JTDXEDKSUCAFEG-JLHYYAGUSA-N 249.339 1.227 30 40 BDEB C=CCNC(=S)Nc1ccc(C(N)=O)cc1 13878986 HXLVFTJMEHTVGH-UHFFFAOYSA-N 235.312 1.258 30 40 BDEB CC(=O)C1=C(O)/C(=C\c2ccccc2)NC1=O 17044760 MFLUAQHOSAZYSB-JXMROGBWSA-N 229.235 1.558 30 40 BDEB Cc1ccc(/C(=N\N=C(N)N)C2CC2)cc1 17328620 WNKQYSBHLXFGPI-RVDMUPIBSA-N 216.288 1.383 30 40 BDEB CN(C)CCCN[C@@H](CC#N)CCC#N 1614943 FSQFEECLDARRLK-LLVKDONJSA-N 208.309 1.114 30 40 BDEB C=C(Br)CN(CC)C(C)=O 1673712 ZHCYCCQBBSWALZ-UHFFFAOYSA-N 206.083 1.763 30 40 BDEB N=C(N)N/N=C(\c1ccc(Cl)cc1)C1CC1 7996140 SBTASMGULLVIOA-GDNBJRDFSA-N 236.706 1.937 30 40 BDEB in-vitro CC(C)(C)OC(=O)c1ccc(C#N)cn1 52507783 JASFKCWCINNIKP-UHFFFAOYSA-N 204.229 1.909 30 40 BDEB CNC(=O)[C@H](C#N)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 106867706 FLQDCYLJGYVADM-XWLWVQCSSA-N 234.299 1.268 30 40 BDEB C[C@@H]1OCC[C@@H]1NCCOc1ccc(C#N)cc1 90107663 WTDSKXBKXRGOMX-FZMZJTMJSA-N 246.310 1.704 30 40 BDEB CC(=O)C(=NNc1ccc(C(=O)O)cc1)C(C)=O 549189 QEOWQGBNFSVKIJ-UHFFFAOYSA-N 248.238 1.331 30 40 BDEB biogenic N#Cc1cc(N)c(Cl)n1C[C@@H]1CCCO1 225890038 KRGKZGADTTZDRV-QMMMGPOBSA-N 225.679 1.774 30 40 BDEB CC(C)(C)OC(=O)N1[C@H](C=O)CC[C@H]1C=O 252479481 BGDNMZXNMFWVHQ-IUCAKERBSA-N 227.260 1.152 30 40 BDEB N#Cc1ccc2c(n1)C[C@H]1CCO[C@@H]1O2 252487751 IBDYMWAGJFDYIF-RDDDGLTNSA-N 202.213 1.251 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2c1cc(=O)n(C)c(O)n1 1336695433 MDZWOSZTYZUTPN-AOOOYVTPSA-N 247.298 1.173 30 40 BDEB N#CCN1CCC(c2nnc(C3CC3)o2)CC1 56903926 LPXHXVONWHPFKG-UHFFFAOYSA-N 232.287 1.650 30 40 BDEB C=C(Cl)CN1CCN([C@H](CC)CO)CC1 75963381 DLQPGZFJXWUZSR-LLVKDONJSA-N 232.755 1.127 30 40 BDEB COc1cccc(C2(C#N)CC(=O)C2)n1 1535838600 DUBSZUVKMGULPY-UHFFFAOYSA-N 202.213 1.214 30 40 BDEB CNC(=S)N(C)/N=C/c1ccccc1 5412908 HTJDFEXZWKQLCV-XYOKQWHBSA-N 207.302 1.457 30 40 BDEB C=CCNC(=S)Nc1ccccc1C=O 5137910 SAONPZIJOUYLKC-UHFFFAOYSA-N 220.297 1.972 30 40 BDEB Cc1ccc2occ(/C=N/O)c(=O)c2c1 12341736 ZMADWYYNFSUAMK-LFYBBSHMSA-N 203.197 1.910 30 40 BDEB C=CCc1cc(C=O)ccc1OCC(=O)O 6856327 JHTZLTSWFINVPW-UHFFFAOYSA-N 220.224 1.691 30 40 BDEB COC(=O)[C@@]12C=CC(=O)C=C1CCCC2 5082259 VRSVVMNQPHWMHE-LBPRGKRZSA-N 206.241 1.785 30 40 BDEB C#CCn1nc(C)n2c(cc3oc(C)cc32)c1=O 12115505 ASQJUVVPHDCZBN-UHFFFAOYSA-N 241.250 1.492 30 40 BDEB COc1cccc(C[n+]2ccccc2C#N)c1 1564610 YGVSEVVACDKZNT-UHFFFAOYSA-N 225.271 1.903 30 40 BDEB COc1cc(N/N=C/C#N)cc(OC)c1OC 1638834 XIFOCWFVNXGFGF-WLRTZDKTSA-N 235.243 1.634 30 40 BDEB CC(=O)C1=C(O)C(=O)N[C@H]1c1cccc(F)c1 4453220 HTCAAOAFORSKNI-JTQLQIEISA-N 235.214 1.398 30 40 BDEB C(=N\N=C/c1ccncc1)\c1ccncc1 4758419 XLLIUDMGQNPRJS-VULZFCBJSA-N 210.240 1.930 30 40 BDEB N#CCCN(CCC#N)c1ncc(C=O)s1 3242743 JUNPJDATMWLHHP-UHFFFAOYSA-N 234.284 1.589 30 40 BDEB c1cc2c(cc1COC[C@@H]1CO1)OCO2 3389532 NZLSEGOANYTJBP-SECBINFHSA-N 208.213 1.331 30 40 BDEB in-vitro C=CCNC(=O)CSc1ccc(O)cc1 38078778 UYUKFBKCLPNWDZ-UHFFFAOYSA-N 223.297 1.787 30 40 BDEB N#Cc1ncn(-c2nc3ccccc3o2)n1 48552634 LVXPZLYHKLXUDC-UHFFFAOYSA-N 211.184 1.280 30 40 BDEB N#Cc1cccc2c1ncc1c(=O)o[nH]c12 62719785 SWRZXWVMQMJQSL-UHFFFAOYSA-N 211.180 1.541 30 40 BDEB CC(C)CCS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1C 84686946 GETJPDYKNCSKIT-RKDXNWHRSA-N 233.333 1.975 30 40 BDEB C[C@H](c1ccccc1)N(C)CC(=O)NCCC#N 44889333 LDRVLAQQRQDKRJ-GFCCVEGCSA-N 245.326 1.709 30 40 BDEB N#C[C@@H]1CC[C@@H]1NC(=O)c1ccccc1 96347485 DKTSZQJYLGCNMM-QWRGUYRKSA-N 200.241 1.719 30 40 BDEB CCCOc1cccc(CCN=C(NC)NC)c1 97229136 DASIWOFGVASHMZ-UHFFFAOYSA-N 249.358 1.813 30 40 BDEB CC(C)(C)OC(=O)N1CC(OC[C@@H]2CO2)C1 66309232 OTCZCPIWHUSOBM-SECBINFHSA-N 229.276 1.021 30 40 BDEB N#CC1(C(=O)NC2=NCCS2)CCCCC1 57380166 JFQLWDBNZMMIGT-UHFFFAOYSA-N 237.328 1.679 30 40 BDEB OC[C@@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 16138007 NNCGJXHCTDUHAH-HENGRXDRSA-N 238.331 1.462 30 40 BDEB CC1=NOC(=O)/C1=C\c1ccccc1O 17197809 WAOBRDOLWISCRM-TWGQIWQCSA-N 203.197 1.708 30 40 BDEB C#CCNC(=O)NCCc1cccc(F)c1 32870516 IZYPCPPOXRNILT-UHFFFAOYSA-N 220.247 1.301 30 40 BDEB CCOC(=O)c1ccc(NCC#N)cc1 1560330 MZLDXEMKLYQPIJ-UHFFFAOYSA-N 204.229 1.799 30 40 BDEB C=C(Cl)CN1CCC(CC(N)=O)CC1 48025687 LQGKMNCVNWMNNF-UHFFFAOYSA-N 216.712 1.326 30 40 BDEB CCOC(=O)CS[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100965152 LHRMVOAHEZYIAH-UXCUFRHGSA-N 243.328 1.911 30 40 BDEB C=CCn1nnc(NC(=O)/C=C/c2ccco2)n1 10010797 OEUFITSDSQCRSO-AATRIKPKSA-N 245.242 1.104 30 40 BDEB C#CCNC(=O)Nc1ccc(F)c(F)c1 38342104 NPDKISSXMVNCNJ-UHFFFAOYSA-N 210.183 1.720 30 40 BDEB in-vitro N#Cc1n[nH]nc1-c1ccc([N+](=O)[O-])cc1 6448355 LRPPUSZMPRBCAU-UHFFFAOYSA-N 215.172 1.252 30 40 BDEB CN1CCN([C@@H](C#N)c2ccccc2)CC1 19934061 XQKUDTNQMGTCMZ-ZDUSSCGKSA-N 215.300 1.499 30 40 BDEB in-vitro C=C(Cl)CN1CCC[C@H](C2OCCO2)C1 69489535 ZEIPBDHATRIXCB-JTQLQIEISA-N 231.723 1.824 30 40 BDEB C#CCOc1ccc(C(=O)N2CCC2)cc1 98013229 MXTDOHLNTWHNDQ-UHFFFAOYSA-N 215.252 1.545 30 40 BDEB CCCCCOc1nc(N)cc(N)c1C#N 44018771 XEUNFZXOIZOZOU-UHFFFAOYSA-N 220.276 1.687 30 40 BDEB C=C(O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1 199883522 KVBXIOBAWAOKKO-NSHDSACASA-N 220.228 1.681 30 40 BDEB CC(C)S(=O)(=O)/N=C(\O)c1ccsc1 49418014 LMCHXIABSSXKLF-UHFFFAOYSA-N 233.314 1.791 30 40 BDEB O=C(/C=N/O)Nc1ccc(F)cc1F 75851 DIAMOYGBZASPQT-NYYWCZLTSA-N 200.144 1.363 30 40 BDEB N#Cc1cccc(CN2CCCNCC2)c1 19366970 LENWKBDZQDPQAC-UHFFFAOYSA-N 215.300 1.354 30 40 BDEB CC(=O)/C(C)=N\NC(=S)Nc1ccccc1 5479914 TUTIBJGQNVHQTG-JYRVWZFOSA-N 235.312 1.938 30 40 BDEB C#CCNCCNc1ccc([N+](=O)[O-])cc1 22076799 VKMUIKQHHZIEBW-UHFFFAOYSA-N 219.244 1.230 30 40 BDEB COc1ccc(C#N)c([N+](=O)[O-])c1[N+](=O)[O-] 953040754 RZCFUWUOBFZYAH-UHFFFAOYSA-N 223.144 1.383 30 40 BDEB CC(C)=CC(=O)[C@H](C#N)C(=O)Nc1ccccn1 104055909 FXGBMDNEPGGQLI-JTQLQIEISA-N 243.266 1.695 30 40 BDEB C=C(C)CNC(=S)N/N=C1/C[C@H]2CC=C[C@H]12 33679082 VZAATXKCIMGLGD-XTOPUIKQSA-N 235.356 1.979 30 40 BDEB C=CC[N+]1(CCN2CCOCC2)CCCCC1 1562275 VRUQICDJHAXTGY-UHFFFAOYSA-N 239.383 1.505 30 40 BDEB C=CCS(=O)(=O)c1ccc(C)c(N)c1 3888929 XUVHLOBQEAKLIL-UHFFFAOYSA-N 211.286 1.537 30 40 BDEB CCOC(=O)[C@H](C#N)[C@@H](C#N)c1ccccc1 1652294 AJIQVNWYQUEXKT-NWDGAFQWSA-N 228.251 1.997 30 40 BDEB N#CC1(C(=O)NCc2ccncc2)CCOCC1 44765320 ZRGCMXUWWLWGDU-UHFFFAOYSA-N 245.282 1.018 30 40 BDEB N#Cc1ncoc1NCc1ccc2c(c1)OCO2 26841786 KNFQMVNMPQJWMK-UHFFFAOYSA-N 243.222 1.887 30 40 BDEB COc1cc(C#N)ccc1OCC(=O)NC1CC1 3374792 LYYMOCFUHACSKK-UHFFFAOYSA-N 246.266 1.224 30 40 BDEB C/N=C(/S)NNc1ccccc1[N+](=O)[O-] 13684703 YYKDLLCRHALKNU-UHFFFAOYSA-N 226.261 1.427 30 40 BDEB Cc1ccc(S(=O)(=O)OC2CC2)cc1 39643734 GKALFOPMXMTAQF-UHFFFAOYSA-N 212.270 1.863 30 40 BDEB CN1C[C@@H](C#N)[C@@]2(O)c3ccccc3CC[C@H]2C1 4512293 NLKVUWURUUEGKV-GZBFAFLISA-N 242.322 1.522 30 40 BDEB CCc1c[nH]c(S(=O)(=O)CCCC#N)n1 97164117 JUALWAZWIHZEDX-UHFFFAOYSA-N 227.289 1.050 30 40 BDEB Cc1cc(C/N=C(/N)N2CCCCC2)ncn1 97229902 KDPYSVQVECGZLG-UHFFFAOYSA-N 233.319 1.086 30 40 BDEB C[C@@H](Cc1cccs1)/C(O)=N/S(C)(=O)=O 76758313 WAHZJROIRQFKKS-ZETCQYMHSA-N 247.341 1.843 30 40 BDEB CC(C)(C)OC(=O)N1Cc2cnc(C#N)nc2C1 72206886 YRJMOLPRUOARMU-UHFFFAOYSA-N 246.270 1.599 30 40 BDEB C[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)CC(C)(C)C 84686928 WGBZBDVVWOWUEV-YUMQZZPRSA-N 233.333 1.975 30 40 BDEB Cc1cccc(CNC(=O)C2(C#N)CC2)c1 156863940 OEHPXEARTPMNAY-UHFFFAOYSA-N 214.268 1.915 30 40 BDEB C[C@@H](/C=N/Nc1nn[nH]n1)c1ccccc1 6467689 WHDGXYMSPXPCPZ-LBTPYSACSA-N 216.248 1.401 30 40 BDEB CCCCCCCCS(=O)(=O)CC(N)=O 1550780 QTQLOUJFCVBZSP-UHFFFAOYSA-N 235.349 1.247 30 40 BDEB N#Cc1cn2ccc(Br)cc2n1 82695096 IRNDAJAYWYYKGS-UHFFFAOYSA-N 222.045 1.968 30 40 BDEB in-vitro COc1cc2c(=O)ccn(CC#N)c2cc1OC 62718734 XFVNBBCRBZFKAG-UHFFFAOYSA-N 244.250 1.542 30 40 BDEB CC(C)NC(=O)NCc1ccc(C#N)cc1F 69813108 HROMYUOLRAPKHK-UHFFFAOYSA-N 235.262 1.905 30 40 BDEB CN/C(=N/Cc1cc(C)on1)NCc1ccco1 225541280 LUGZQIWBIIVVMX-UHFFFAOYSA-N 248.286 1.441 30 40 BDEB CCOCCn1c(C#N)cc(N)c1Cl 225890383 NLXMPJONAOJNDH-UHFFFAOYSA-N 213.668 1.632 30 40 BDEB Cc1nn(-c2ccccc2)c(O)c1C=NC(N)=O 254738802 LEAZPWRDALTESX-UHFFFAOYSA-N 244.254 1.384 30 40 BDEB C=C(Cl)CN(CC)Cc1cnn(C)c1 101730651 NPPXAVRFVUVGDE-UHFFFAOYSA-N 213.712 1.995 30 40 BDEB C/N=C(\NC)NCCOc1cccc(C)c1 58246660 HBORHPBAGAHEGY-UHFFFAOYSA-N 221.304 1.169 30 40 BDEB O=C1CC(=S)NC(=O)/C1=C\c1ccccc1O 5897726 IGHVWBWZIDAFFP-YVMONPNESA-N 247.275 1.192 30 40 BDEB N#CCC(=O)Nc1ccc2[nH]ncc2c1 20495933 NMXQIGLWWUHUDK-UHFFFAOYSA-N 200.201 1.415 30 40 BDEB C[C@@](O)(C#CCN1CCCCC1)C1CC1 139697 ZNWJLKMETLCBEK-CYBMUJFWSA-N 207.317 1.637 30 40 BDEB O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCC(O)CC1 100986946 OTIGUBJASOPQBM-FJYDCUPOSA-N 224.304 1.072 30 40 BDEB OCC#Cc1ccc(Br)cc1F 536949697 BSMSXPCVCCXOCS-UHFFFAOYSA-N 229.048 1.932 30 40 BDEB C=CCCCN1CCC[C@@H](NC(=O)C2CC2)C1 1209163884 LECATCRHCWCAMG-CYBMUJFWSA-N 236.359 1.943 30 40 BDEB Cc1ccc2cccc(C(=O)NO)c2n1 82770564 SUDNUQNDBZZVLQ-UHFFFAOYSA-N 202.213 1.662 30 40 BDEB CC(C)C(Cc1cccc[n+]1[O-])=[N+](C)C 390822318 FHYZRTXNPIVZNO-UHFFFAOYSA-N 207.297 1.232 30 40 BDEB N#Cc1ccc(/C=N/N2CCOCC2)cc1 3249030 QOGVJAAQEFNGRG-GXDHUFHOSA-N 215.256 1.224 30 40 BDEB C=C(C)CN1C(=O)[C@H]2CC=C(C)C[C@@H]2C1=O 100704594 ODEWQPHHSQBWEC-QWRGUYRKSA-N 219.284 1.904 30 40 BDEB C#CCNC(=O)c1cccc(-n2cccc2)c1 32747945 VRGAPNJVKMXGQK-UHFFFAOYSA-N 224.263 1.840 30 40 BDEB CC(/C=C\c1ccccc1O)=N/NC(=N)N 8618525 LOZRYJJTPFMLME-PMAMELDRSA-N 218.260 1.264 30 40 BDEB Cn1cc(C(=O)/C=C/c2csnn2)cn1 49151305 GSTIHQKMMZDOJJ-NSCUHMNNSA-N 220.257 1.168 30 40 BDEB COC(=O)/C(O)=C/C(=O)c1ccccc1 5248793 FHICHTKOKOTRTO-YFHOEESVSA-N 206.197 1.484 30 40 BDEB in-vitro CCn1ncc(C(=O)/C=C/c2cnn(C)c2)c1C 6490059 OIMNKLWFEYCYCL-AATRIKPKSA-N 244.298 1.841 30 40 BDEB Cc1cc([N+](=O)[O-])nn1C[C@H](C#N)CCC#N 97114099 DBKLQICTVWTHOU-VIFPVBQESA-N 233.231 1.543 30 40 BDEB CCS(=O)(=O)[C@@H](C=O)C1CCCCC1 217734671 FQCQDWORKASJNA-JTQLQIEISA-N 218.318 1.569 30 40 BDEB Cc1nn(C[C@@H](C)/C(N)=N/O)cc1Cl 36644403 BGDZNIDAOHVCCG-RXMQYKEDSA-N 216.672 1.227 30 40 BDEB COc1ccc(C2=NO[C@H](C#N)C2)cc1 34929238 OFDJXHCEZKNLKF-JTQLQIEISA-N 202.213 1.712 30 40 BDEB N#CCOc1ccn(Cc2ccccc2)n1 196786554 KNNAGNGFIICWTD-UHFFFAOYSA-N 213.240 1.834 30 40 BDEB N#Cc1ccc2c(n1)C[C@@H]1CCO[C@H]1O2 252487749 IBDYMWAGJFDYIF-CPCISQLKSA-N 202.213 1.251 30 40 BDEB Cc1[nH][nH]c(=NC[C@@H]2C[C@H]3CC[C@H]2C3)c1C#N 572740830 KUQWNSMIVFJMCR-DCAQKATOSA-N 230.315 1.860 30 40 BDEB N#Cc1nccnc1N1C[C@H]2C[C@H]1CS2 319819035 QBMJFIBCLGMVJC-JGVFFNPUSA-N 218.285 1.042 30 40 BDEB CC(C)=CC[C@@H](/C=N\N=C(N)N)C(C)C 17327653 NWGPVOFZQVXJPV-IXIHQHOXSA-N 210.325 1.874 30 40 BDEB CC(C)(C)/C=N/NS(=O)(=O)c1ccccc1 1715549 NOVKSSIIYZAEAD-FMIVXFBMSA-N 240.328 1.997 30 40 BDEB CNC(=NCC(C)(C)[C@H]1CCCCO1)NC 195538685 LSTWFXCVQWVACS-SNVBAGLBSA-N 227.352 1.377 30 40 BDEB N=C(N)NN=Cc1cccc(Cl)c1Cl 8616049 WLTSTDGGFCQWTK-UHFFFAOYSA-N 231.086 1.810 30 40 BDEB CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)N(O)C1=O 2332243192 BNOSEPPCXWCAQM-NXEZZACHSA-N 242.319 1.163 30 40 BDEB COCCCNc1ccc(C#N)cc1[N+](=O)[O-] 32533575 QIERGNWPSRTGME-UHFFFAOYSA-N 235.243 1.915 30 40 BDEB OCCS[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100965131 OWUZQZONRSDLRJ-WTAUHWNOSA-N 201.291 1.341 30 40 BDEB CC(C)[C@@H](C#N)NC(=O)c1ccc2c(c1)OCO2 57535409 UNDGYOBJDBAMPO-SNVBAGLBSA-N 246.266 1.693 30 40 BDEB Cc1ccc(-n2nnnc2SCC#N)c(C)c1 3416670 HYXGLYSXKCEIGN-UHFFFAOYSA-N 245.311 1.895 30 40 BDEB CCOC(=O)C(=O)CC(=O)/C=C\c1ccccc1 100206642 ZYTPZSVMXSYIFE-HJWRWDBZSA-N 246.262 1.791 30 40 BDEB COc1ccc(C(=O)CC#N)c(OC)c1 2579812 ZLENRTUQTZZRDG-UHFFFAOYSA-N 205.213 1.800 30 40 BDEB in-vitro O=C1C/C(=N/O)C[C@@H]2c3ccccc3CCN12 5517518 CYEPMOFLBDSXGL-HLVNSREUSA-N 230.267 1.736 30 40 BDEB N#Cc1ccc(C(=O)CC2OCCO2)cc1 85652198 SVRPPENODHVMAS-UHFFFAOYSA-N 217.224 1.504 30 40 BDEB N#Cc1ccc(S(=O)(=O)C(F)F)cc1 85391477 MOBLNMQNSNBXBQ-UHFFFAOYSA-N 217.196 1.555 30 40 BDEB Cn1cc(C#N)cc1C(=O)OCc1nccs1 96459772 FTCOQEKXFJPFSE-UHFFFAOYSA-N 247.279 1.710 30 40 BDEB C[C@@H](C#N)N1CCN(c2ccc(F)cc2)CC1 19935126 PJWDQQYXQILVIF-NSHDSACASA-N 233.290 1.860 30 40 BDEB Cc1nc(-c2ccc(OCC#N)cc2)no1 40505109 ONDLDRGAFVWNCP-UHFFFAOYSA-N 215.212 1.947 30 40 BDEB CCS(=O)(=O)Nc1ccc(C#N)cc1 19481468 JOZKRGYMCOVILW-UHFFFAOYSA-N 210.258 1.320 30 40 BDEB in-vitro C=CCN(CC=C)C(=O)c1ccn(CC)n1 27971226 CIJABDSOAPJIJO-UHFFFAOYSA-N 219.288 1.717 30 40 BDEB C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 13352481 LQIMZUPFMSNHTM-MRVPVSSYSA-N 229.276 1.931 30 40 BDEB CCCc1cc(=O)[nH]c(N/N=C/c2ccco2)n1 3946821 KDDIARKUDGUDNU-MDWZMJQESA-N 246.270 1.761 30 40 BDEB Cc1nc(NCCN)c(C#N)c2c1CCCC2 6662496 WOGXGUKRMFISIL-UHFFFAOYSA-N 230.315 1.511 30 40 BDEB N#Cc1ccccc1N1CCC[C@H]1C(=O)O 19735949 KTVDOGNHEOIIGF-NSHDSACASA-N 216.240 1.612 30 40 BDEB C[C@H]1OCC[C@@H]1NCCOc1ccc(C#N)cc1 90107659 WTDSKXBKXRGOMX-RISCZKNCSA-N 246.310 1.704 30 40 BDEB C[C@@H](O)CN(C)c1ccc(F)cc1C#N 82516596 NPVIFWBRCUKRLE-MRVPVSSYSA-N 208.236 1.514 30 40 BDEB Cc1ccc([C@H]2[C@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218247383 BGXARGOQEANOCF-SRVKXCTJSA-N 235.308 1.645 30 40 BDEB Cc1cc(C)c(C#N)c(SCCO)n1 35121512 PWWYJFAAKIJECL-UHFFFAOYSA-N 208.286 1.655 30 40 BDEB Cc1nccn1[C@H]1CCCN(C[C@H]2CO2)C1 242548481 LMWGTGDTFNJUHL-RYUDHWBXSA-N 221.304 1.227 30 40 BDEB N#Cc1cccnc1N1CCN(CCF)CC1 402633203 BABKJWWYPCRDIY-UHFFFAOYSA-N 234.278 1.045 30 40 BDEB C#CCNC(=O)CN1CCC[C@H]2CCCC[C@@H]21 40466236 BSQWOAIKHSTTBD-OLZOCXBDSA-N 234.343 1.390 30 40 BDEB N#Cc1cccc(NC(=O)N2CCC[C@@H]2CO)c1 42434368 DWUWMQXWHNAHBU-GFCCVEGCSA-N 245.282 1.547 30 40 BDEB C=CCCC(=O)NCc1ccc(C(=O)O)cc1 54399575 VTGIKPCRVOPEPD-UHFFFAOYSA-N 233.267 1.967 30 40 BDEB CC(C)(O)CNC(=O)Nc1cccc(C#N)c1 78471159 QBVUGYRKRLIUTP-UHFFFAOYSA-N 233.271 1.451 30 40 BDEB N#CCSc1nnnn1-c1ccc(F)cc1 3901474 FZZUJYCMEJRBBG-UHFFFAOYSA-N 235.247 1.417 30 40 BDEB C=C(Cl)CN(C)C[C@@H]1CCS(=O)(=O)C1 71921068 GNWYDJNQHLZHCH-VIFPVBQESA-N 237.752 1.105 30 40 BDEB C[C@@H](CC=O)N1C(=O)c2ccccc2C1=O 39019157 NJZUXLKFFVSJKY-QMMMGPOBSA-N 217.224 1.260 30 40 BDEB C#CCO[C@H](C(=O)OC)c1ccccc1 96511259 MYVJRXGPRLMZOZ-NSHDSACASA-N 204.225 1.551 30 40 BDEB C=C(CN(C)Cc1ccc(F)cc1)C(=O)O 69907694 JBMAEWUCNSHPNB-UHFFFAOYSA-N 223.247 1.898 30 40 BDEB C#CCNC(=O)NCCc1ccccc1F 32862864 ANKZWOBPIXRWLK-UHFFFAOYSA-N 220.247 1.301 30 40 BDEB CN(CCC#N)CC(=O)Nc1ccccc1F 5913393 QLGRTJGZULQFEP-UHFFFAOYSA-N 235.262 1.610 30 40 BDEB O=C(/C=C\c1ccccc1)C1=C(O)C(=O)OC1 17290168 VBUJPOUUFUPHLI-SREVYHEPSA-N 230.219 1.638 30 40 BDEB CCNC(=NCCN(C)C1CCCC1)NCC 195530034 ZVYRAJRKNHOVAS-UHFFFAOYSA-N 240.395 1.436 30 40 BDEB CCOC(=O)CNC(=O)Nc1ccc(C#N)cc1 33040347 CLTKKPRUJDXJOF-UHFFFAOYSA-N 247.254 1.243 30 40 BDEB CCn1c(C)[n+](CC(=O)OC)c2ccccc21 407334 DOARUPMBYUBUKD-UHFFFAOYSA-N 233.291 1.430 30 40 BDEB Nc1nnnn1/N=C/c1cccc2ccccc12 1498214 YDGKBZFVLQKBPR-RIYZIHGNSA-N 238.254 1.291 30 40 BDEB N#C[C@H]1C(=O)CC(=O)C[C@H]1c1ccccc1 100364978 HDOYKMMLTJTTEK-NWDGAFQWSA-N 213.236 1.842 30 40 BDEB CC(C)(C)C(=O)/C=C(\N)c1ccncc1 2287610 KBQGQZIKQNKQRB-NTMALXAHSA-N 204.273 1.996 30 40 BDEB Cc1ccc(/N=C(\C#N)[C@@H](N)C(C#N)C#N)cc1 100252236 YERRGYWQDGLNPD-HTMJNSLASA-N 237.266 1.582 30 40 BDEB N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1 4764010 WPLQCARIFVAYOT-UHFFFAOYSA-N 215.172 1.410 30 40 BDEB N#Cc1cc(N[C@H]2CCCOC2)ccn1 71014195 BCEJIWCOXJAPKJ-JTQLQIEISA-N 203.245 1.544 30 40 BDEB C[C@@H]1CN(C)CCN1Cc1cccc(C#N)c1 89939286 UIHHHLXPRKELDG-GFCCVEGCSA-N 229.327 1.694 30 40 BDEB C=C(CN(C)C)C(=O)c1ccc2c(c1)OCO2 61860572 NXGGPCHKCYCOAX-UHFFFAOYSA-N 233.267 1.716 30 40 BDEB N#Cc1c(O)nc2c(c1C#N)CCCCC2 39606135 HWDDVAKFKCQCCS-UHFFFAOYSA-N 213.240 1.799 30 40 BDEB CC[C@@H]1CN(CCC#N)[C@H](CC)CN1CCC#N 77318758 RZTFVOGRPPFKHB-ZIAGYGMSSA-N 248.374 1.989 30 40 BDEB Cn1c(C#N)c(CC(=O)O)c2ccccc21 34544008 UHTCCABJNMMAOZ-UHFFFAOYSA-N 214.224 1.677 30 40 BDEB CCn1cc(I)cc1C#N 226033324 ZUXPVUKMWRSCHP-UHFFFAOYSA-N 246.051 1.984 30 40 BDEB C[C@H](CC#N)NC(=O)[C@@H]1COc2ccccc21 70379843 XUPQWVBQCNIDGL-MWLCHTKSSA-N 230.267 1.581 30 40 BDEB N#Cc1cccc(CN[C@@H]2CCCC[C@@H]2O)c1 37749344 YRJMKLQUOYALNS-KGLIPLIRSA-N 230.311 1.951 30 40 BDEB C=CCCn1ccn2nc3c(c2c1=O)CCCC3 1888843224 IPWWPSIAJMPKDZ-UHFFFAOYSA-N 243.310 1.951 30 40 BDEB C=CCn1c(C2CCCC2)nn(C)c1=O 585651565 QHOJFFMNGRHFRF-UHFFFAOYSA-N 207.277 1.425 30 40 BDEB N#CCN1c2cccc3cccc(c23)S1(=O)=O 480242 FMDFFPOWPYOFBJ-UHFFFAOYSA-N 244.275 1.872 30 40 BDEB CN(C[C@@H](C#N)CCC#N)C[C@@H]1CCCOC1 108079019 GCJUYTIZMUKGJK-OLZOCXBDSA-N 235.331 1.788 30 40 BDEB C#Cc1cccc(NC(=O)[C@@H](C)NC(C)=O)c1 12881343 CBRBEECWWMEAQH-SECBINFHSA-N 230.267 1.131 30 40 BDEB Cc1cccc(C(=O)ON2C(=O)CCC2=O)c1 101357742 CYUNDFVNNBMIEE-UHFFFAOYSA-N 233.223 1.216 30 40 BDEB N#Cc1ccccc1NC1CCNCC1 37382862 UQRMBSSQGSUVTJ-UHFFFAOYSA-N 201.273 1.722 30 40 BDEB CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)O 13352529 WMEYSZDBMIOXDV-QMMMGPOBSA-N 227.260 1.378 30 40 BDEB N#C[C@H]1CC(c2ccc([N+](=O)[O-])cc2)=NO1 217838937 IBPDWQHJIBILPZ-SECBINFHSA-N 217.184 1.611 30 40 BDEB Cc1ccc2c(c1)[C@H](CC#N)C(=O)N2CCO 218798673 AGQHOBONSYPWBQ-JTQLQIEISA-N 230.267 1.331 30 40 BDEB C=C(C)C(=O)c1ccc(S(C)(=O)=O)cc1 77303195 UFXOWVCXRPOLGB-UHFFFAOYSA-N 224.281 1.849 30 40 BDEB in-vitro c1cc2c(cc1COC[C@@H]1CO1)OCCO2 95096207 YSEOBBQKGQJGOE-SNVBAGLBSA-N 222.240 1.373 30 40 BDEB C=CCCC(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2C)C1 96432023 LCUCDWCQRLCHQX-HBNTYKKESA-N 236.315 1.078 30 40 BDEB C=CCSc1nnc(CCCC)n1N 96430249 WLTPIVAZPXEYKX-UHFFFAOYSA-N 212.322 1.613 30 40 BDEB COc1ccc(C)cc1-n1nc(C)c(C#N)c1N 604941587 NAIDTDZAVYYPHD-UHFFFAOYSA-N 242.282 1.952 30 40 BDEB CCCCn1c(O)cc(C)c(C#N)c1=O 100001125 UGNXZCBVIDOPCO-UHFFFAOYSA-N 206.245 1.534 30 40 BDEB in-vitro C=CCN1CCO[C@@H](c2nc(C)cc(C)n2)C1 257210023 BSUVFGCIWPJTID-GFCCVEGCSA-N 233.315 1.653 30 40 BDEB Cn1cc(C#N)c(C(F)(F)C(F)(F)F)n1 91252244 MWBYSLBUMRBQQT-UHFFFAOYSA-N 225.120 1.946 30 40 BDEB C=CCCC(=O)N1CCC[C@H]1C[C@H](C)O 95434728 IAKJEZNZMDOGFU-QWRGUYRKSA-N 211.305 1.715 30 40 BDEB O=C1c2ccccc2C(=O)N1CC[C@H]1CO1 1585947 KPQFNAHIBWPUSX-QMMMGPOBSA-N 217.224 1.072 30 40 BDEB N#Cc1ccc([C@@H]2CCC(=O)CC2=O)cc1 100938541 JNKNSZACCQOMMS-LBPRGKRZSA-N 213.236 1.964 30 40 BDEB O=C1C=C2CCC[C@H]3OC(=O)C[C@]23CC1 1642216 SPBCLBYDKFLSBW-ZYHUDNBSSA-N 206.241 1.762 30 40 BDEB COCc1ccc(C/N=C(\N)N(C)C)cc1 170912584 SEHLMEQFHRTGDT-UHFFFAOYSA-N 221.304 1.209 30 40 BDEB C#Cc1cccc(NC(=O)N[C@@H](C)COC)c1 58282629 HSVJQCDCLBDXBY-JTQLQIEISA-N 232.283 1.824 30 40 BDEB O=C(c1cccc2[nH]ccc12)N1CC[C@@H]2O[C@H]2C1 103719141 MRKRJMGGKFORPG-STQMWFEESA-N 242.278 1.781 30 40 BDEB CC(=O)C1=C(N2CCCC2)CCCC1=O 4267319 QGZCZEBJODTLMM-UHFFFAOYSA-N 207.273 1.678 30 40 BDEB biogenic CCOc1c(N)cc(C#N)n1C[C@H]1CCCO1 225873619 NRRVKTHQZNKIJO-SNVBAGLBSA-N 235.287 1.520 30 40 BDEB N#CCN1CCN(C(=O)Nc2ccccc2)CC1 49609448 VVSCXSSXTBTQMD-UHFFFAOYSA-N 244.298 1.360 30 40 BDEB CC(C)(O)C(C)(C)OB(O)CCCC#N 169980092 VIQNKXIFJZJGHW-UHFFFAOYSA-N 213.086 1.337 30 40 BDEB CN1CCN([C@@H](C#N)c2ccsc2)CC1 88044999 BLBFTNZJMIGSLZ-NSHDSACASA-N 221.329 1.560 30 40 BDEB N#CC1CCN(C(=O)C[C@@H]2CCCO2)CC1 110483141 IHIYFFWIPLTYBC-NSHDSACASA-N 222.288 1.318 30 40 BDEB CCc1nc(Cn2ccc(C)c(C#N)c2=O)no1 97114934 RPTDIZOYTHOOIT-UHFFFAOYSA-N 244.254 1.022 30 40 BDEB Cc1cc(/C=N/n2c(C)nnc2S)c(C)[nH]1 7282168 XYBMQGNHHNTZGQ-VZUCSPMQSA-N 235.316 1.702 30 40 BDEB c1ccc(CN2CCN(C[C@@H]3CO3)CC2)cc1 19276752 BMBBIQDCHKBYNH-CQSZACIVSA-N 232.327 1.203 30 40 BDEB C#CCNC(=O)c1c(C)[nH]c2ccccc12 12926265 DJNUUJNXBVVBKF-UHFFFAOYSA-N 212.252 1.839 30 40 BDEB N#Cc1cccc(CNc2cnccn2)c1 37502166 QROVCMFTNIXVJR-UHFFFAOYSA-N 210.240 1.960 30 40 BDEB in-vitro N#Cc1ccc(N2CCO[C@@H](C#N)C2)cc1Cl 78882387 KIIVUFCGKRKKNR-NSHDSACASA-N 247.685 1.940 30 40 BDEB c1ccc2c(c1)CC/C2=N/OC[C@@H]1CO1 104273353 MPOHYJRZDMKDNL-AGKQBQDBSA-N 203.241 1.752 30 40 BDEB CC(C)(CO)/N=C\c1cc([N+](=O)[O-])ccc1O 101642385 LFUQGVMMWIATOD-SDQBBNPISA-N 238.243 1.490 30 40 BDEB Cn1cc(CCNCc2cccc(C#N)c2)cn1 48520355 BCDIWJJBFZYUHN-UHFFFAOYSA-N 240.310 1.624 30 40 BDEB C[C@@H]1OCC[C@H]1NCCOc1ccc(C#N)cc1 90107656 WTDSKXBKXRGOMX-SMDDNHRTSA-N 246.310 1.704 30 40 BDEB COc1cccc([C@@]2(C#N)CCOC2)c1 72233309 GZRCILLTHIESEI-GFCCVEGCSA-N 203.241 1.877 30 40 BDEB N#CC1(NC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)CCOCC1 195546200 USFNJTUUSJVKBZ-IJLUTSLNSA-N 246.310 1.388 30 40 BDEB CCc1nccn1[C@@H]1CCCN(C[C@H]2CO2)C1 242548060 LBACWQHVIOANBO-NEPJUHHUSA-N 235.331 1.481 30 40 BDEB C=C(C)CSc1nc2ccccc2c(=O)n1N 1889031966 DDZCOGCYPYKTAD-UHFFFAOYSA-N 247.323 1.779 30 40 BDEB CCN1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1 100965611 AWTAMPPIKIRJJE-GKAHZJRBSA-N 237.347 1.253 30 40 BDEB N#Cc1ccc(C(=O)NC2=NCCS2)cc1 3307480 ZRZJJFZEJAOJLW-UHFFFAOYSA-N 231.280 1.391 30 40 BDEB N#C[C@H]1CC(=O)N(CCc2ccccc2)C1 11893989 PDXNNWUSGDLDIQ-GFCCVEGCSA-N 214.268 1.601 30 40 BDEB C#CCNC(=O)c1ccnc(SCC)c1 49084148 BODLYXBTEFKFCX-UHFFFAOYSA-N 220.297 1.557 30 40 BDEB CCN(CC)c1ncnc(Cl)c1/C=N/O 49597418 SMXWCVPZJAZOIZ-WLRTZDKTSA-N 228.683 1.784 30 40 BDEB COc1ccccc1-c1noc(N)c1C#N 4771757 NHAZWLUQVNLOMW-UHFFFAOYSA-N 215.212 1.804 30 40 BDEB CC[C@]1(C)NC(=O)N(/N=C/c2ccco2)C1=O 15354540 QIORBOVXTXFMSC-WBOGTDJTSA-N 235.243 1.334 30 40 BDEB N#Cc1ccc(CNC2(CO)CCOCC2)cc1 69844733 RMZROQOGEWSICI-UHFFFAOYSA-N 246.310 1.189 30 40 BDEB CCOc1cc2c(cc1C=NO)OCO2 409104956 GZDHRZFLDYFCEO-UHFFFAOYSA-N 209.201 1.622 30 40 BDEB CCN(CC)C(=O)CSc1cccc(C#N)n1 195545988 ABJSICDLHWBGCC-UHFFFAOYSA-N 249.339 1.914 30 40 BDEB N=C(N)N/N=C/c1cc(Cl)cc(Cl)c1O 1723500 UKJCBMNZFDBNOW-QLKAYGNNSA-N 247.085 1.516 30 40 BDEB C#CCNC(=O)[C@H](C)Nc1ccc(CC)cc1 20365546 UKLUPTXLUOGAAH-NSHDSACASA-N 230.311 1.799 30 40 BDEB CC[C@H]1CCCN(C(=O)CSCC#N)C1 40516367 DQRHAPPIBBYNQU-JTQLQIEISA-N 226.345 1.892 30 40 BDEB N#CCCCN1C(=O)CCc2cc(N)ccc21 35322823 GMKLOALMVWSCTL-UHFFFAOYSA-N 229.283 1.852 30 40 BDEB in-vitro N#Cc1cccc(Cn2cnc([N+](=O)[O-])c2)c1 12764286 NVGXIYSCTIGTSG-UHFFFAOYSA-N 228.211 1.711 30 40 BDEB C[C@@H]1CN([C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)C[C@@H](C)O1 104861609 LBUFKKCLEPGQPI-FJDWBKHGSA-N 238.331 1.724 30 40 BDEB C#CCNC(=O)c1cncn1-c1ccc(F)cc1 7738388 YDTDRQDPEAJJFO-UHFFFAOYSA-N 243.241 1.374 30 40 BDEB CCC(=O)C(C(=O)O)=C1SCCS1 62716049 MRIZSWRMBPLSON-UHFFFAOYSA-N 218.299 1.742 30 40 BDEB O=C(/C=N/O)Nc1ccc(F)c(F)c1F 38867497 DSLHOZVFNXOCDR-KGVSQERTSA-N 218.134 1.502 30 40 BDEB Cc1c(C#N)cc(C=O)n1-c1cccnc1 225301515 WJQGXGRTXJYYHO-UHFFFAOYSA-N 211.224 1.865 30 40 BDEB CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H](N)C3CC3)O[C@@H]1C2 199587818 HBEPQTNQRAKMHD-HNRZYHPDSA-N 249.163 1.991 30 40 BDEB C[C@@H]1CN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)C[C@@H](C)O1 257345344 LBUFKKCLEPGQPI-YYNYOODXSA-N 238.331 1.724 30 40 BDEB CCCC1(CCC)NC(=O)N(CC#N)C1=O 36859433 VFINKJFHHJESOT-UHFFFAOYSA-N 223.276 1.401 30 40 BDEB N#Cc1ccc(NCC2(O)CCSCC2)nc1 96413749 BYRYOJFGKJSVRE-UHFFFAOYSA-N 249.339 1.623 30 40 BDEB N#Cc1cccnc1NC[C@H]1CCCO1 19484535 SKBDSWDRUSXYAW-SNVBAGLBSA-N 203.245 1.544 30 40 BDEB N#Cc1ccc(N2C[C@H]3CCC[C@]3(CO)C2)nc1 1888844190 VQHMUWPXOOXCQF-TZMCWYRMSA-N 243.310 1.552 30 40 BDEB C=C(C)CN1CCC[C@H](C(=O)OCC)C1 40007946 JVLGKBGPJOUUBF-NSHDSACASA-N 211.305 1.838 30 40 BDEB O/N=C/c1cc2c(cc1Br)OCO2 100403281 LDVWAWRHAYQDDA-XCVCLJGOSA-N 244.044 1.986 30 40 BDEB Cc1ccc(/C=N/N2C(=O)CSC2=S)o1 2317432 KLPGVLSJNNQJCU-ONNFQVAWSA-N 240.309 1.782 30 40 BDEB Cc1cc(C)nc(N/N=C/c2ccncc2)n1 4871722 KCKDGTWYHOHJBD-RIYZIHGNSA-N 227.271 1.934 30 40 BDEB N#Cc1ccc(CSc2nccc(=O)[nH]2)cc1 15379217 FOOPUTUAGVEYHM-UHFFFAOYSA-N 243.291 1.934 30 40 BDEB C#C[C@@H](C)OC(=O)[C@@H]1COc2ccccc21 96442417 CKQNLEKONHKVGH-MWLCHTKSSA-N 216.236 1.728 30 40 BDEB CC[C@H]1C(=O)[C@H](C#N)CN1C(=O)OC(C)(C)C 49587203 HEQLFIDMGZNTDD-BDAKNGLRSA-N 238.287 1.725 30 40 BDEB COC(=O)C[N+](C)(C)CC#Cc1ccccc1 5008234 ZEGYSLGRAHLYLP-UHFFFAOYSA-N 232.303 1.288 30 40 BDEB C/C(C[C@@]1(O)C(=O)Nc2ccccc21)=N\O 12561824 FMSUHJDSPXJLBK-DELQEKLWSA-N 220.228 1.067 30 40 BDEB COc1ccccc1-n1nnnc1SCC#N 15227089 UNOJYAVWYWFJJL-UHFFFAOYSA-N 247.283 1.287 30 40 BDEB N#Cc1c(Cl)nc2c(c1C#N)CCC2 502268 RHRDJWKCQZNUGQ-UHFFFAOYSA-N 203.632 1.967 30 40 BDEB O=C(NCC#Cc1ccccc1)[C@@H]1CCCO1 42062069 AVBXLYCAZWARHW-ZDUSSCGKSA-N 229.279 1.333 30 40 BDEB COc1cc(Cl)c(CC(=O)NO)cc1OC 1455730 DFFZWTWSAJQTFK-UHFFFAOYSA-N 245.662 1.405 30 40 BDEB C=CCOCCOCC[C@@H]1CCCCN1 42772084 MEGXHGMYHLTZOF-LBPRGKRZSA-N 213.321 1.738 30 40 BDEB N#CCCN(CCC#N)c1nncs1 3296900 OAJRZDWBQAYYQF-UHFFFAOYSA-N 207.262 1.172 30 40 BDEB CCN(Cc1ccnc(C#N)c1)C[C@H]1CCOC1 84777591 DRVRWGOKWCZHCX-CYBMUJFWSA-N 245.326 1.812 30 40 BDEB N#CCNC(=O)c1cc(-c2ccccc2)on1 69454200 IXKHCRQPKKQPCB-UHFFFAOYSA-N 227.223 1.595 30 40 BDEB N#C[C@H](c1ccc(F)cc1)N1CCOCC1 19934233 WAJVNKUMYPIUKO-GFCCVEGCSA-N 220.247 1.723 30 40 BDEB C=CCN1CN(CC=C)CN(CC=C)C1 19324113 VFWCCHNDIALURC-UHFFFAOYSA-N 207.321 1.337 30 40 BDEB C#CCOn1nnc2ccc(Cl)cc21 97144498 AFYSTWVMERJZCF-UHFFFAOYSA-N 207.620 1.147 30 40 BDEB N#Cc1ccc(N[C@@H]2C[C@@H]3CC[C@@H]2O3)cn1 132091652 FGMSHLFPZRERPR-TUAOUCFPSA-N 215.256 1.685 30 40 BDEB COCCCn1c(C)cc(C)c(C#N)c1=O 45922130 BSXSASVDXXPGLV-UHFFFAOYSA-N 220.272 1.373 30 40 BDEB CC(=O)OC1(C#N)[C@H](C)CN(C)C[C@H]1C 85376173 YGPHKWXQVSFVPI-RKDXNWHRSA-N 210.277 1.029 30 40 BDEB COc1ccc(C#C[C@H](O)C(F)(F)F)cc1 1869997 GCAPCQLCSDANQB-JTQLQIEISA-N 230.185 1.970 30 40 BDEB N#Cc1c(O)nnc2c1-c1ccccc1C2=O 128539 WCHMDHWVBQULEJ-UHFFFAOYSA-N 223.191 1.265 30 40 BDEB CCCCCNC(=O)[C@H](C#N)c1nccn1CC 95455137 DYBONXNWYIOCSG-LLVKDONJSA-N 248.330 1.817 30 40 BDEB COC[C@@H](C)NC(=O)c1cccc(C#N)c1 19506342 HDBKXTQWLWBCMP-SECBINFHSA-N 218.256 1.323 30 40 BDEB Cn1c2c(cc(C#N)c1=O)COC(C)(C)C2 4480377 PKULLUUZVRQKKC-UHFFFAOYSA-N 218.256 1.108 30 40 BDEB C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)O 6662788 JSNFHFGFPPMAHB-LURJTMIESA-N 235.199 1.351 30 40 BDEB C=CCNC(=S)N/N=C(\C)c1cccnc1 5752395 IZBNVOVKJPLERM-NTEUORMPSA-N 234.328 1.456 30 40 BDEB C/C(=N\NC(=N)N)c1ccc(-n2ccnc2)cc1 4864889 GLNBBZRPLXMRJQ-CXUHLZMHSA-N 242.286 1.079 30 40 BDEB CC(C)N/C(N)=N/Cc1nc2ccccc2n1C 97001201 WEIVBXXALRWOAX-UHFFFAOYSA-N 245.330 1.386 30 40 BDEB N/C(Cc1ccccc1C(F)(F)F)=N\O 75932119 BWZXEBNJPNHGFJ-UHFFFAOYSA-N 218.178 1.994 30 40 BDEB C=CCN(CC(=O)O)Cc1ccc(OC)cc1 33465330 VWXZBGKPRAZDEU-UHFFFAOYSA-N 235.283 1.768 30 40 BDEB C=C1C(C)(C)[C@@]2(C(=O)OC)CC[C@]1(C(N)=O)C2 85398757 XEESCGPKDXISPX-STQMWFEESA-N 237.299 1.397 30 40 BDEB Cc1cc(C)cc(C(=O)NC[C@@H]2CO2)c1 95097037 SSNIOZNOEBXVPL-LLVKDONJSA-N 205.257 1.432 30 40 BDEB COC(=O)CNc1cc(C#N)ccc1OC(C)C 49066466 PELXPLGQIJKWOR-UHFFFAOYSA-N 248.282 1.930 30 40 BDEB N#Cc1nccnc1NCCc1ccc[nH]1 96492125 KLMLGQMYGXXLML-UHFFFAOYSA-N 213.244 1.331 30 40 BDEB CC#CCN1CCC[C@H](N2CCCC2)C1 95961357 XJOLRPIGFLFUIG-ZDUSSCGKSA-N 206.333 1.570 30 40 BDEB COc1c(/C=N/O)cc2c(c1OC)OCO2 15081288 AMGXYCLZPGBSHQ-NYYWCZLTSA-N 225.200 1.241 30 40 BDEB N#Cc1ccc(OCCN2CCC[C@H](O)C2)cc1 20941410 GFKGYINCKKSGNT-ZDUSSCGKSA-N 246.310 1.394 30 40 BDEB N#Cc1c(C#N)c(O)c2c(N)cccc2c1O 1572513 CGGFUEBGZZJOCK-UHFFFAOYSA-N 225.207 1.577 30 40 BDEB CCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1 1747051 MHGHMVLMYWTSMK-UHFFFAOYSA-N 231.229 1.320 30 40 BDEB CCNc1nc(NC(C)C)nc(OCC#N)n1 2227578 GMGSPZBKNYKTCY-UHFFFAOYSA-N 236.279 1.026 30 40 BDEB C#CCn1c(=N)sc2cc(C(=O)OC)ccc21 11919955 DQIRBIVJZAKVAD-UHFFFAOYSA-N 246.291 1.602 30 40 BDEB O=C1C=C[C@@H]2C(=O)c3ccccc3C(=O)C2=C1 100487624 GQPFPOXHEFMSRT-NSHDSACASA-N 224.215 1.747 30 40 BDEB N#Cc1ncn(Cc2cccc(F)c2)n1 12919858 CUNFIQJECFEXHV-UHFFFAOYSA-N 202.192 1.337 30 40 BDEB C#CCN[C@@H](CCCO)c1ccccc1 95985324 AOXCMPLPHCGUTL-ZDUSSCGKSA-N 203.285 1.723 30 40 BDEB CCN1CCN(c2ccc(/C=N/O)c(C)n2)CC1 72224663 RCTMRZNMOATUPS-GXDHUFHOSA-N 248.330 1.340 30 40 BDEB COCCn1c(C#N)cc(N)c1OC(C)C 225875125 VIXIGTICWSGULD-UHFFFAOYSA-N 223.276 1.376 30 40 BDEB C#CC[C@@](C)(O)c1cc(OC)ccc1OC 575447624 RETZFWMHCBSSFO-CYBMUJFWSA-N 220.268 1.935 30 40 BDEB CCc1nc(CC)n(C[C@@H](C#N)CCC#N)n1 92197835 DHPPJNPBMCQFBX-SNVBAGLBSA-N 231.303 1.846 30 40 BDEB C=CCNC(=O)c1ccccc1NCCCO 95965273 CRHSLIPIEQFQFT-UHFFFAOYSA-N 234.299 1.397 30 40 BDEB C=CCc1cccc(CNn2cnnc2)c1O 520648 FXWCABMJCVXJPX-UHFFFAOYSA-N 230.271 1.456 30 40 BDEB CC(=O)OCC1(COC(C)=O)CC[C@@H]2O[C@H]2C1 1690622 MRVJTYULMLNRAL-QWRGUYRKSA-N 242.271 1.050 30 40 BDEB N#CCCCCCCn1cnc2c(N)ncnc21 1760848 KWDQTUVRXZJCAY-UHFFFAOYSA-N 244.302 1.883 30 40 BDEB C=CCNC(=O)C(=O)NCCCCCCC 103754040 SWHZFFCPKBESAR-UHFFFAOYSA-N 226.320 1.375 30 40 BDEB COc1cc2nc(CC#N)[nH]c(=O)c2cc1OC 5686995 SYIUWZWFVUMNKP-UHFFFAOYSA-N 245.238 1.006 30 40 BDEB COCc1ccc(CN/C(N)=N/C2CC2)cc1 69418614 BIZSUPLQFHMECO-UHFFFAOYSA-N 233.315 1.400 30 40 BDEB C=C(C)CN1CCN(C[C@@H](C)O)[C@@H](CC)C1 72267418 WABYGVUMEMDYQB-OLZOCXBDSA-N 226.364 1.340 30 40 BDEB COc1cccc(C2=NO[C@@H](C#N)C2)c1 217836015 YROLXYDAODKIDI-SNVBAGLBSA-N 202.213 1.712 30 40 BDEB COCCOCC/N=C(/N)c1ccccc1 62991835 LMZGVBZLQOWOJK-UHFFFAOYSA-N 222.288 1.055 30 40 BDEB C=CCNC(=O)c1ccc2c(c1)nc(C)n2C 74957279 MZMMCIZDXPQCDB-UHFFFAOYSA-N 229.283 1.798 30 40 BDEB C[C@H]1CN([C@@H](C#N)c2cccc(O)c2)CCO1 41194344 VZVQHRHGAJVVOP-GWCFXTLKSA-N 232.283 1.678 30 40 BDEB CC(C)N(CCO)Cc1ccccc1C#N 49825115 DDNSSMXLHAYUSR-UHFFFAOYSA-N 218.300 1.761 30 40 BDEB C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](C)(O)C=CC2(C)C 245229019 LDQHXLKFDJPKID-PKFCDNJMSA-N 249.310 1.121 30 40 BDEB O=[N+]([O-])c1ccccc1C=Nn1cnnc1 254293768 KUPRONFXIPRGPP-UHFFFAOYSA-N 217.188 1.069 30 40 BDEB N#Cc1c(-c2ccccn2)nc(=S)[nH]c1O 16971250 RYOGWGRUWHYOOZ-UHFFFAOYSA-N 230.252 1.778 30 40 BDEB CCC/C(C)=N/Nc1nc(C)cc(=O)[nH]1 17352418 GFNVWPOLZGTELU-NTUHNPAUSA-N 208.265 1.666 30 40 BDEB CCN1CCN(C2(C#N)CCCCC2)CC1 19935179 XEKSSIDWJJADKV-UHFFFAOYSA-N 221.348 1.850 30 40 BDEB COC(=O)C1CCN(c2ccc(C#N)cn2)CC1 19510241 GBPOFZGUKMVJLT-UHFFFAOYSA-N 245.282 1.343 30 40 BDEB C[C@@H]1CN(c2ncccc2C#N)C[C@@H](C)O1 12486014 JHOOREKBBDZUBQ-NXEZZACHSA-N 217.272 1.567 30 40 BDEB C=C(Cl)CN1CCC[C@H](NC(=O)OCC)C1 47796051 IWLLGBHRNSOEID-JTQLQIEISA-N 246.738 1.949 30 40 BDEB O=C1NC(S)=N/C1=C/C(=O)c1ccccc1 102876834 QLNIMUCVCREYKZ-SOFGYWHQSA-N 232.264 1.169 30 40 BDEB COC(=O)[C@@H](C)N(C)Cc1cccc(C#N)c1 61948145 JZUBHBVADSKPHC-SNVBAGLBSA-N 232.283 1.552 30 40 BDEB O=C(O)c1ccccc1/C=N/c1nnc[nH]1 100936130 NEESONMRQGGZHN-VZUCSPMQSA-N 216.200 1.254 30 40 BDEB C[N+](C)(C)CCCCCC(=O)/C=N\O 15973986 QTDJIYHWOJLBBQ-UHFFFAOYSA-O 201.290 1.282 30 40 BDEB C=CCN(CC(=O)O)C(=O)c1ccoc1C 86137986 QGKCQOZQOLTCGI-UHFFFAOYSA-N 223.228 1.301 30 40 BDEB C/C(=N\O)c1sc2nc(C)cc(=O)n2c1C 524735051 QWXUELPHRXNDKU-WUXMJOGZSA-N 237.284 1.571 30 40 BDEB CC1(C)OB([C@]23CCNC[C@@H]2C3)OC1(C)C 1535542748 XEFVCHBBSUAOBT-CABZTGNLSA-N 223.125 1.832 30 40 BDEB CCOC(=O)/C(=C/Nc1nccs1)C(C)=O 13640038 FBBRDYHFKIHGAU-SOFGYWHQSA-N 240.284 1.591 30 40 BDEB N#Cc1ccc(CN2CCC[C@@H](CO)C2)cc1 15260708 HZSLDZRQZSKBKA-CQSZACIVSA-N 230.311 1.763 30 40 BDEB CCCCCCC[C@H](NC(C)=O)C(=O)O 1747163 AKNYOKYZDYHBIY-JTQLQIEISA-N 215.293 1.936 30 40 BDEB COc1ccc(CN=C(N(C)C)N(C)C)cn1 252497380 QFHBDGXFRKLDGJ-UHFFFAOYSA-N 236.319 1.069 30 40 BDEB C=C(C)C(CCC(=O)O)(CCC(=O)O)C(C)=O 1697008 XBBVHCUZJWVQIZ-UHFFFAOYSA-N 242.271 1.868 30 40 BDEB CC1=CC(=O)C=C(Br)C1=O 1648347 WTTXPOKQAYXZIK-UHFFFAOYSA-N 201.019 1.363 30 40 BDEB in-vitro O=C(O)c1ccc(/N=C/C(=C\O)[N+](=O)[O-])cc1 104157176 UOLZXAWDNSWALY-XIPKQYMXSA-N 236.183 1.763 30 40 BDEB C=CCOC[C@@]12CCCO[C@H]1CCNC2 306143160 XUWIOPKATHKKNQ-RYUDHWBXSA-N 211.305 1.348 30 40 BDEB COC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1C(C)C 3881402 HSQPQEKBIHGLEZ-MNOVXSKESA-N 210.273 1.967 30 40 BDEB C=C(C)CN1CCC(NC2CCOCC2)CC1 89914044 QJQKTVPINSRVKU-UHFFFAOYSA-N 238.375 1.796 30 40 BDEB N#C[C@H]1C[C@@H]1S(=O)(=O)c1ccccc1 217975705 IHMKKEMJCBXREU-SCZZXKLOSA-N 207.254 1.372 30 40 BDEB Cc1ccc(I)c(C#N)n1 71256478 CAPUNLAHYPIVCO-UHFFFAOYSA-N 244.035 1.866 30 40 BDEB C=CCNC(=O)CN1c2ccccc2OC[C@H]1C 72824785 MGFCHNNAYGZQNN-LLVKDONJSA-N 246.310 1.576 30 40 BDEB N#Cc1cccc(C(=O)CC2OCCO2)c1 85652196 MFGNXULVTYHVFO-UHFFFAOYSA-N 217.224 1.504 30 40 BDEB C=CCNC(=O)COc1c(C)cccc1C 49890853 KRLCUILUWPDAGQ-UHFFFAOYSA-N 219.284 1.984 30 40 BDEB C=CCCC(=O)NCc1cc(C)nc(N(C)C)n1 190672915 GBTJEKXXIZBDCH-UHFFFAOYSA-N 248.330 1.433 30 40 BDEB CCOc1cccc(C(=O)NC[C@@H]2CO2)c1 95096936 DRCQKYBHGPJXRK-LLVKDONJSA-N 221.256 1.214 30 40 BDEB CC#CCN1CCC(O[C@H]2CCOC2)CC1 96452065 XYXMHCYOEUDADH-ZDUSSCGKSA-N 223.316 1.280 30 40 BDEB CC1=NOC(=O)/C1=N\N(C)c1ccccc1 16102080 XTLZCYBVBFXJJX-BENRWUELSA-N 217.228 1.412 30 40 BDEB Cc1nc(COc2ccccc2C#N)no1 20253745 HSYKXMJTJBFLFM-UHFFFAOYSA-N 215.212 1.829 30 40 BDEB Cc1nn(C)c(C)c1C(=O)/C=C/c1ccnn1C 6920999 JABVUELPWYUWPT-AATRIKPKSA-N 244.298 1.667 30 40 BDEB CC[C@@H](CC#N)NC(=O)Nc1cccnn1 97163321 PGSCCFBNLNSKQF-QMMMGPOBSA-N 219.248 1.290 30 40 BDEB CN(C)/C=N/C(=S)Nc1ccccc1 18009998 YVOIYVCUBYCEKA-DHZHZOJOSA-N 207.302 1.973 30 40 BDEB Cc1cc(C)nc(/N=C(/N)NCCC(C)C)n1 55398955 VQRBQKSABBCVEP-UHFFFAOYSA-N 235.335 1.675 30 40 BDEB O=C1N/C(=N\O)S/C1=C/c1ccco1 32594720 YZPLQXHXGWFQGB-GQCTYLIASA-N 210.214 1.229 30 40 BDEB C=CCNC(=O)Cn1ccc(C(F)(F)F)n1 40459588 BWMKDXCNIGVYEM-UHFFFAOYSA-N 233.193 1.204 30 40 BDEB C=CCNc1nc(Cl)nc(NCC=C)n1 2018764 JVNONOVWALQTEB-UHFFFAOYSA-N 225.683 1.721 30 40 BDEB O=C1C=CC(=O)[C@@H]2Cc3ccccc3C[C@@H]12 100642059 ZJOGOFARYCJMMA-VXGBXAGGSA-N 212.248 1.726 30 40 BDEB O=C(O)[C@@H]1CCCN1/C=C\C(=O)C(F)(F)F 33620149 CRARUCXWDNEBTJ-LMXCLXGDSA-N 237.177 1.181 30 40 BDEB C=CCSc1nc(=O)c(CC)c(O)[nH]1 13453611 INOXEPVWWLHGIL-UHFFFAOYSA-N 212.274 1.316 30 40 BDEB CC(=O)N[C@H]1CCC(=O)C=C1c1ccccc1 5028764 SNLMLPQXUNCXBW-AWEZNQCLSA-N 229.279 1.938 30 40 BDEB COc1ccc(S(=O)(=O)CC#N)cc1F 11804140 UKQLDLRIUTTYGE-UHFFFAOYSA-N 229.232 1.132 30 40 BDEB C=CCCN1CCC(C(=O)NC2CC2)CC1 2087122351 OWCSDWPICRWADF-UHFFFAOYSA-N 222.332 1.553 30 40 BDEB COc1ccc(N/C(C)=C2\C(=O)COC2=O)cc1 100408899 LJUQLUWWLINNDJ-XYOKQWHBSA-N 247.250 1.507 30 40 BDEB C#CCNC(=O)Nc1ccc2c(c1)OCO2 54373468 ZXMLXGLSOQIZIY-UHFFFAOYSA-N 218.212 1.170 30 40 BDEB N#Cc1cnc2ncnn2c1-c1ccccc1 481526 AXOCENNAUYHNGF-UHFFFAOYSA-N 221.223 1.663 30 40 BDEB O/N=C(Br)\C(Br)=N/O 6691135 JJLOZECSMVHQME-IJIVKGSJSA-N 245.858 1.352 30 40 BDEB N#CCn1c(=O)oc2ccc(Cl)cc21 26463492 NZOMQBUWASCTCV-UHFFFAOYSA-N 208.604 1.771 30 40 BDEB C[C@H]1CCC[C@@H](C)N1C(=O)CN(C)CC#N 57925028 MPSKTYVIZAYNNO-PHIMTYICSA-N 223.320 1.231 30 40 BDEB C#CCNC(=O)c1cc(-c2ccco2)[nH]n1 12552237 KIMAJEOKZGAWMD-UHFFFAOYSA-N 215.212 1.033 30 40 BDEB COCCOc1cccc(C(=O)N(C)CC#N)c1 71792340 TUHRVJYJHIUSHC-UHFFFAOYSA-N 248.282 1.307 30 40 BDEB Cc1nn(C)c(C)c1CNc1cc(C#N)ccn1 92330850 KNJMKPRRPFTTAC-UHFFFAOYSA-N 241.298 1.916 30 40 BDEB COc1cc(C)c(NC(=O)C2(C#N)CC2)cn1 225959028 JLFYHQCMRKVAIA-UHFFFAOYSA-N 231.255 1.641 30 40 BDEB N#Cc1ccc([C@@H]2NC3(CCCC3)NC2=O)cc1 90567214 KGFXWXRKPBDXBX-LBPRGKRZSA-N 241.294 1.589 30 40 BDEB C#CCNC(=O)c1cccnc1SC(F)F 69515782 JWTOGJYESYJCOB-UHFFFAOYSA-N 242.250 1.759 30 40 BDEB CC(C)=CC[C@@H](/C=N/N=C(N)N)C(C)C 5963170 NWGPVOFZQVXJPV-UQDQQJHMSA-N 210.325 1.874 30 40 BDEB O=C1CN[C@H](c2ccccc2Cl)N1O 17429672 KNHWGKIMKAPQSQ-VIFPVBQESA-N 212.636 1.160 30 40 BDEB O=[N+]([O-])c1ccccc1C=C/C=N/n1cnnc1 2033234085 NYSKTVRREGDPSR-WSQMVZBXSA-N 243.226 1.734 30 40 BDEB CC(C)(C)OC(=O)N[C@@H](C=O)C1CCC1 167239144 LPXIUIAFGDAAEL-VIFPVBQESA-N 213.277 1.879 30 40 BDEB CC(C)/C(=N\NC(N)=S)c1ccccc1 12401184 VMXPXGKCZXQSMZ-JLHYYAGUSA-N 221.329 1.880 30 40 BDEB Cc1ccc(/C=N/N2CCN(C)CC2)s1 25337937 QDAPWRSNYSNDMX-FMIVXFBMSA-N 223.345 1.638 30 40 BDEB COc1ccc(N2C[C@H](C#N)CC2=O)cc1OC 11894367 LCOLTIVCVOXJCC-VIFPVBQESA-N 246.266 1.580 30 40 BDEB in-vitro COc1ccc(/C=N/N=C2\NC(=O)CS2)cc1 13739198 LGXGXEHDETVKLB-WUXMJOGZSA-N 249.295 1.248 30 40 BDEB COc1ccc(/C=N/Nc2cc[nH]c(=O)n2)cc1 4994456 FIGQMRXFWYGUNS-RIYZIHGNSA-N 244.254 1.225 30 40 BDEB CCCCNC(=O)CSc1ncccc1C#N 7051712 YMEKXEJUNRQJBH-UHFFFAOYSA-N 249.339 1.962 30 40 BDEB Cn1c(C/N=C(/N)NC2CC2)nc2ccccc21 97000428 HUXZFZZJQNNCEI-UHFFFAOYSA-N 243.314 1.140 30 40 BDEB Cc1nn2cccnc2c1C(=O)OC[C@H](C)C#N 89534554 DUMGQAOUMHGORA-MRVPVSSYSA-N 244.254 1.354 30 40 BDEB C/N=C(/N[C@H]1C[C@H]1C)N1CCC(C)CC1 73461204 LDEJWQDVKZDZDJ-MNOVXSKESA-N 209.337 1.702 30 40 BDEB C#CCOc1c(C#N)cc(OC)cc1[N+](=O)[O-] 225289471 ISUNJPOADCPKJD-UHFFFAOYSA-N 232.195 1.487 30 40 BDEB CCn1c(C)cc(/C=N/NC(N)=S)c1C 86592200 COTVMGPPDVIIDU-WUXMJOGZSA-N 224.333 1.292 30 40 BDEB N#Cc1cccc(Oc2cncc(C(N)=O)c2)n1 195553202 RRDUXHFQSQIWEO-UHFFFAOYSA-N 240.222 1.239 30 40 BDEB C=C(C)Cn1c(C)nn(C(C)(C)C)c1=O 96499905 PKRWPVWROPANPZ-UHFFFAOYSA-N 209.293 1.684 30 40 BDEB C=CCC[C@@H](O)CN1CCC[C@H]1C(C)(C)O 96486810 ZQPBUUQXJBQKMX-NEPJUHHUSA-N 227.348 1.549 30 40 BDEB O=c1[nH]ncc(N/N=C\c2ccncc2)c1Cl 95663263 JUXNYQBOUPTYRJ-ACAGNQJTSA-N 249.661 1.264 30 40 BDEB CN1CCCC[C@H]1COc1cc(C#N)ccn1 88165638 QRKXCEMPQDWXOT-LBPRGKRZSA-N 231.299 1.816 30 40 BDEB COCC[C@H]1COCCN1c1cccc(C#N)n1 292407211 SFUVPBZHSSUXNK-LBPRGKRZSA-N 247.298 1.195 30 40 BDEB CC(C)=NNc1nc(=O)[nH]c2ccccc12 72265574 OZNZOEDIDSCYOT-UHFFFAOYSA-N 216.244 1.731 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](C#N)C1 84238942 JVFCXPLRCMOAAG-RKDXNWHRSA-N 226.276 1.128 30 40 BDEB C=CCN(CC=C)C(=O)Cn1ccnc1CC 95441063 MHPBUGOQQMSEDW-UHFFFAOYSA-N 233.315 1.646 30 40 BDEB CCCCS(=O)(=O)N1CCCC[C@H]1C#N 32629035 UHZZGQFSUJEMNA-JTQLQIEISA-N 230.333 1.494 30 40 BDEB CC#C[C@](O)(C(=O)OC)c1ccccc1 5426798 WZZYNHDSJKOOJS-GFCCVEGCSA-N 204.225 1.071 30 40 BDEB N#CCn1nnc(-c2cccc(Cl)c2)n1 5088469 XBGLESPQWNPVFP-UHFFFAOYSA-N 219.635 1.517 30 40 BDEB C=C[C@H]1NC(=S)N(c2ccccc2)C1=O 270576 PKRUBDUTSITAIG-SECBINFHSA-N 218.281 1.462 30 40 BDEB N#CC1CCN(C[C@@H](O)C(F)(F)F)CC1 79840478 DZITXDGRQVNMLO-MRVPVSSYSA-N 222.210 1.145 30 40 BDEB N#CCn1nc(-c2cccs2)oc1=O 58249262 QUYWKDOGMWVMAP-UHFFFAOYSA-N 207.214 1.088 30 40 BDEB N#CCC(=O)NC(=O)Nc1ccccc1 27795176 CNHCMWQFKQMOKX-UHFFFAOYSA-N 203.201 1.248 30 40 BDEB N#Cc1cnn(-c2cccc([N+](=O)[O-])c2)c1N 26513448 CKGBQLWPFNYZGS-UHFFFAOYSA-N 229.199 1.234 30 40 BDEB Cn1c(O)cc(-c2ccccc2)c(C#N)c1=O 16741455 CWVFYUUILHZFFE-UHFFFAOYSA-N 226.235 1.630 30 40 BDEB N#Cc1cccc(SCCC(N)=O)c1 89780777 APBLHUJSXXXZND-UHFFFAOYSA-N 206.270 1.526 30 40 BDEB CCn1ncc(C#CC(=O)OC)c1C1CC1 72339676 MZWWEGBSVFXHAB-UHFFFAOYSA-N 218.256 1.305 30 40 BDEB C/C(=N/OCc1ccc(C)cc1)C(=O)O 96525463 VGYFXQHDCCQYFV-XFXZXTDPSA-N 207.229 1.972 30 40 BDEB CC(=O)c1ccc(C#N)c(N[C@@H](C)CO)c1 97379693 CESDRUODVKQGNV-QMMMGPOBSA-N 218.256 1.554 30 40 BDEB CCOC(=O)CC(=O)/C=C\c1ccncc1 17300529 NSXAZKWFAHWRNY-ARJAWSKDSA-N 219.240 1.617 30 40 BDEB C/C=C/C=N/Nc1ccc([N+](=O)[O-])cn1 5412854 DISZNMXDCFJPQT-PDGXAJGZSA-N 206.205 1.964 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@@H](C#N)CC1=O 953067572 CSBFLLVVHGRIGL-MRVPVSSYSA-N 224.260 1.684 30 40 BDEB NC(=S)N/N=C1/CCCC[C@H]1c1ccccn1 100320123 HIOOQWNERNJXSZ-PPHKCDOESA-N 248.355 1.928 30 40 BDEB N#Cc1ccc(OC[C@H]2CCOC2)cc1 42274046 YAYQBZPTQMZHIP-NSHDSACASA-N 203.241 1.974 30 40 BDEB COc1cccc(Cn2ccnc2C#N)c1 59955497 ORHQBNGHQQQDBY-UHFFFAOYSA-N 213.240 1.812 30 40 BDEB N#C[C@@H](C(=O)C1CC1)c1nnc2n1CCCCC2 60851544 MDEUXFDDIUZEFW-JTQLQIEISA-N 244.298 1.591 30 40 BDEB CC[C@H](C)NC(=O)COc1ccccc1C#N 3445223 VRRORMVQXQKIHN-JTQLQIEISA-N 232.283 1.852 30 40 BDEB C#CCN1[C@@H](CO)CSC[C@@H]1c1ccccc1 95444027 SMAIGHQEQSUDMJ-UONOGXRCSA-N 247.363 1.771 30 40 BDEB CC1=C[C@H](C)[C@H](/C=N/NC(=N)N)[C@H](C)C1 4812727 ZAIQQVUSAHLLDH-XXSXKJDKSA-N 208.309 1.694 30 40 BDEB COc1cccc(Cn2nc(C)c(C#N)c2N)c1 97046856 MNRFJJMKDJNYCI-UHFFFAOYSA-N 242.282 1.702 30 40 BDEB C=CCNC(=O)NC[C@@H](C)CC1(C)OCCO1 75110037 FIEMXKYCIVAOKB-JTQLQIEISA-N 242.319 1.261 30 40 BDEB C[C@@]12CC[C@H](C/C1=N\N)[C@@]2(C)CC(=O)O 225603791 LQAONRUOCAOQEY-QEHSBSOGSA-N 210.277 1.602 30 40 BDEB C[C@@H]1CN(Cc2ccccc2C#N)CCN1 83814659 IVWBDWLKYZAMHT-LLVKDONJSA-N 215.300 1.352 30 40 BDEB CC(C)(C)N1CC(Oc2cccc(C#N)n2)C1 585655133 SYBOPDCXRSHHIP-UHFFFAOYSA-N 231.299 1.815 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@H](O)C1(C)C 953067704 UNDJFJSBMKUPQA-BDAKNGLRSA-N 240.303 1.516 30 40 BDEB N#Cc1ccc(N2CCC[C@H](CO)C2)cc1 35151484 AAYZHMWZPWIFFY-LBPRGKRZSA-N 216.284 1.767 30 40 BDEB C=CCCC(=O)N1CC[C@@H](N2CCOC2=O)C1 618256169 DRYPODHTNPSPRA-SNVBAGLBSA-N 238.287 1.006 30 40 BDEB COC(=O)C[N+](C)(C)C/C=C\c1ccccc1 5008210 CKXIOEMRWCWTAY-YFHOEESVSA-N 234.319 1.949 30 40 BDEB CC1CCC(/N=C2\OCCN2N=O)CC1 17127168 XAYNDEZKEJBNIT-KHPPLWFESA-N 211.265 1.935 30 40 BDEB C=CCNC(=O)CSc1nc2ccccc2[nH]1 12635136 YBARVYXOBJEZNJ-UHFFFAOYSA-N 247.323 1.957 30 40 BDEB C[N+](C)=C1SC[C@](C)(/C=N/O)S1 100714043 MWYRHPLKBRAVKX-PUSOHNNWSA-O 205.328 1.313 30 40 BDEB Cc1nnc(NCC2CC2)c(C#N)c1C 40217720 QDXRSBGNJCNGFN-UHFFFAOYSA-N 202.261 1.787 30 40 BDEB O=C(NCC#Cc1ccccc1)[C@H]1CCCO1 42062070 AVBXLYCAZWARHW-CYBMUJFWSA-N 229.279 1.333 30 40 BDEB CCOC(=O)[C@@]1(C)O[C@]12CCO[C@H](C)C2 295451 QRRLJOPJLWRZQP-IEBDPFPHSA-N 214.261 1.276 30 40 BDEB Cc1ccc(N/N=C2/C(=O)OCCN2C)cc1 12492294 ANQTVZHIEAXBKS-KAMYIIQDSA-N 233.271 1.209 30 40 BDEB CCOC(=O)[C@H](c1ccccc1)[N+](C)(C)C 1686783 JKPWKAGNNCZCFH-LBPRGKRZSA-N 222.308 1.997 30 40 BDEB COc1ccnc(-n2cccc2CO)c1C#N 1386097 JIIFVIHUTCCQCF-UHFFFAOYSA-N 229.239 1.245 30 40 BDEB C=C(C)CN1CCC[C@@H](N2CCNC2=O)C1 69743330 JPDKEHXNLBNEBD-LLVKDONJSA-N 223.320 1.052 30 40 BDEB N#Cc1cnc(OCC(F)(F)F)cn1 70581763 FNZOJVMRDCHPQZ-UHFFFAOYSA-N 203.123 1.289 30 40 BDEB in-vitro COc1cc(C#N)ccc1CN[C@H](CO)C(C)C 97094637 WUJANTYPNFZVNA-CYBMUJFWSA-N 248.326 1.673 30 40 BDEB CCOC[C@@]1(C#N)CC[C@@H](S(C)(=O)=O)C1 217935175 RMNKCSKJEJOUNC-ZJUUUORDSA-N 231.317 1.130 30 40 BDEB CCc1c(N)cc(C#N)n1CC(=O)NC(C)C 225857482 RPDNRDLFWOGJKU-UHFFFAOYSA-N 234.303 1.029 30 40 BDEB C=C1CCCN([C@H]2CCN(C3CC3)C2=O)C1 618256124 NRVCVPAWSOTXIA-LBPRGKRZSA-N 220.316 1.402 30 40 BDEB CC1(C/N=C(\N)N2CCCCC2)CCC1 195535197 LETUEZZTVZZHLM-UHFFFAOYSA-N 209.337 1.977 30 40 BDEB CN(C)c1ccc(/C(=N\O)C(=O)O)cc1 17380703 OAUSXRPIWRCJBI-PKNBQFBNSA-N 208.217 1.016 30 40 BDEB COC(=O)C#Cc1cccc(OC)c1OC 1706048 JLJRBZNQSSAFHU-UHFFFAOYSA-N 220.224 1.228 30 40 BDEB CC(=O)C1=C(O)C(=O)O[C@H]1c1ccccc1 486210 NAONGLJFJCQBGM-NSHDSACASA-N 218.208 1.686 30 40 BDEB biogenic CC(=O)/C(=N/O)C(=O)Nc1ccccc1C 106488730 MNKDAXBSEYKHQN-RAXLEYEMSA-N 220.228 1.353 30 40 BDEB CN(Cc1cccc(C#N)c1)Cc1cnn(C)c1 26256810 FCMDFEXVBFGFFF-UHFFFAOYSA-N 240.310 1.924 30 40 BDEB CCCCCC(=O)Nc1[nH]ncc1C#N 72260310 LKJXEQOKIQDGCD-UHFFFAOYSA-N 206.249 1.800 30 40 BDEB Cn1cc(C2CCN(CC#N)CC2)cn1 97203373 JAUYWGTUKWSGGP-UHFFFAOYSA-N 204.277 1.123 30 40 BDEB N#Cc1cc(Cl)c2nc(C(=O)O)cn2c1 43827741 RUNYNDILXYZJNR-UHFFFAOYSA-N 221.603 1.558 30 40 BDEB CC[C@@H](C)n1nc(COC)c(C#N)c1N 225832849 RTRQFTLUKMUBCR-SSDOTTSWSA-N 208.265 1.454 30 40 BDEB CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@H]1C=O 225667095 YCJDXPGCZSMHED-HBNTYKKESA-N 242.271 1.151 30 40 BDEB C/N=C(/N[C@@H]1CCC[C@@H]1C)N1CCCC1 84691753 BDWVVSXEFCHBJK-WDEREUQCSA-N 209.337 1.846 30 40 BDEB C=CCN/C(=N/CC)N1CCC(C)(C)C1 195534124 UKTXFMOSHVJIGX-UHFFFAOYSA-N 209.337 1.870 30 40 BDEB C=CCN(CC(OC)OC)C(=O)OCC 95931320 SXIOXBYMPVICFV-UHFFFAOYSA-N 217.265 1.250 30 40 BDEB Cc1cccc(OCCn2cnc(C#N)n2)c1 40485953 AZBHKEFAQNWCGJ-UHFFFAOYSA-N 228.255 1.537 30 40 BDEB C#CCNC(=O)Nc1cc(C)ccc1OC 40526029 USMDFNZVRVDZQF-UHFFFAOYSA-N 218.256 1.758 30 40 BDEB CC(=O)OCC(=O)NC1(C#N)CCCCCC1 42684511 MGQCCDUPSZWFMV-UHFFFAOYSA-N 238.287 1.282 30 40 BDEB C=CCNCc1ccc(OC)c(OC)c1OC 8473501 PMEBKBZBEDMIEM-UHFFFAOYSA-N 237.299 1.988 30 40 BDEB C=CCNC(=O)CN1C[C@@H]2CCC[C@H]2C1 153233267 NLFCAVRFIAJDEP-QWRGUYRKSA-N 208.305 1.021 30 40 BDEB CC(=O)SCC(=O)[C@@H](C#N)c1ccccn1 9367954 HXCUPAIVIXHJCT-VIFPVBQESA-N 234.280 1.538 30 40 BDEB CCOc1ccccc1/C=N\NC(N)=S 20164030 LEUDDSAVHRMERK-GHXNOFRVSA-N 223.301 1.252 30 40 BDEB CC(C)(C)OC(=O)N1CCC(C#N)(CN)CC1 66339463 POYWVVDLDGFKOK-UHFFFAOYSA-N 239.319 1.486 30 40 BDEB CN1CCN([C@H](C#N)c2ccccc2)CC1 19934063 XQKUDTNQMGTCMZ-CYBMUJFWSA-N 215.300 1.499 30 40 BDEB in-vitro CC(C)(C#N)CCn1cc([N+](=O)[O-])ccc1=O 71921898 HZFOPACMQFUNIR-UHFFFAOYSA-N 235.243 1.696 30 40 BDEB C#CCOc1cc(C(=O)OC)ccc1F 38293318 CHUCUSQTVJVXAD-UHFFFAOYSA-N 208.188 1.624 30 40 BDEB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)NO)CC2=O 217592784 DURFECMHOHGJSW-QWRGUYRKSA-N 211.261 1.277 30 40 BDEB C=CCC[C@@H](O)CN1CCCSCC1 89985361 QIRGEAVDTBVRIL-LLVKDONJSA-N 215.362 1.752 30 40 BDEB c1cc2c(cc1COC[C@H]1CO1)OCCO2 95096208 YSEOBBQKGQJGOE-JTQLQIEISA-N 222.240 1.373 30 40 BDEB COC(=O)c1ccc(/C(Cl)=N/O)cc1 95803904 OSEDFBIVKALVNN-FLIBITNWSA-N 213.620 1.848 30 40 BDEB CO/C=C(\F)C(=O)Nc1ccc(C#N)cc1 98175024 IGJDCKZFVZETMY-YFHOEESVSA-N 220.203 1.954 30 40 BDEB C=CCOCc1nn(C)cc1C(=O)OCC 575441355 FZBNCCBCLYFVAU-UHFFFAOYSA-N 224.260 1.299 30 40 BDEB COC[C@H](C)N/C(N)=N/Cc1ccsc1 72272452 WYGNKKPKTHSWRI-QMMMGPOBSA-N 227.333 1.187 30 40 BDEB O/N=C/c1nncc(-c2ccccc2)n1 95611371 MUCFVKVYEZRNGZ-KPKJPENVSA-N 200.201 1.347 30 40 BDEB O=[N+]([O-])C1=C/C(=N\Cl)C=C/C1=N/Cl 17824284 ORWDXWWPKIWJHP-AVWDGMTFSA-N 220.015 1.906 30 40 BDEB CC(C)(CN/C(N)=N/C1CC1)N1CCCCC1 65503463 ANGVLIIUBFMTHS-UHFFFAOYSA-N 238.379 1.318 30 40 BDEB COc1ccc(OC)c2c1C[C@H]1O[C@@H]1C2 103596712 XZIDAWSWGWZKOO-VXGBXAGGSA-N 206.241 1.570 30 40 BDEB in-vitro C[C@H]1CCCN(S(=O)(=O)CCCCC#N)C1 20180272 HNKVXMAKXIOAFH-NSHDSACASA-N 244.360 1.742 30 40 BDEB C#CCNC(=O)CN(CC)c1cccc(F)c1 48363614 DEKBZYIGZWOGTH-UHFFFAOYSA-N 234.274 1.401 30 40 BDEB COc1cccc(C(=O)Cn2cnc(C#N)n2)c1 14143232 OZFREIOFFXYDGW-UHFFFAOYSA-N 242.238 1.041 30 40 BDEB N#Cc1ccc(/C=N/NC2=NC(=O)CS2)cc1 4591224 CKLMCYOVOPMMST-AWNIVKPZSA-N 244.279 1.111 30 40 BDEB CS(=O)(=O)C[C@H](C=O)C1CCCC1 217735382 CJXDMEDQMUKANM-VIFPVBQESA-N 204.291 1.036 30 40 BDEB C[C@H](CN(C)c1ccc(C#N)cn1)C(=O)O 42704400 CPTQBZIADTYICB-MRVPVSSYSA-N 219.244 1.110 30 40 BDEB C#CCNC(=O)CN1CCCc2ccc(F)cc21 48575195 YSEYJYQWPCPPBP-UHFFFAOYSA-N 246.285 1.328 30 40 BDEB CC/N=C(/NC)NCCCOCC(C)C 95397718 FNIAPXKEGXHCIO-UHFFFAOYSA-N 215.341 1.234 30 40 BDEB C=CCNC(=O)[C@@H]1CCc2ccccc2O1 60297957 WJFBXTIGAJDOKS-LBPRGKRZSA-N 217.268 1.682 30 40 BDEB C=CC1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1 195543477 BPXSOJYGSAUBCN-LLVKDONJSA-N 224.348 1.784 30 40 BDEB CCOCCN1CCN([C@H](C)CC#N)C[C@@H]1C 106777025 KQHKEJWOVFHYPY-OLZOCXBDSA-N 239.363 1.331 30 40 BDEB N#C[C@@]1(CO)CSC[C@@H](Cc2ccccc2)N1 1772820920 VIIVBJWOQAGWFH-CHWSQXEVSA-N 248.351 1.189 30 40 BDEB C#CCNC(=O)c1cncn1-c1ccccc1 22762047 PZEOGMJHWYSZIL-UHFFFAOYSA-N 225.251 1.235 30 40 BDEB Cn1cc[n+](C)c1COc1ccc(/C=N\O)cc1 17111557 XUNSJOGPFZUWRO-ZROIWOOFSA-O 246.290 1.237 30 40 BDEB Cc1cccc(C(=O)CC#N)c1[N+](=O)[O-] 1857794211 YYWYGUDFINRKKE-UHFFFAOYSA-N 204.185 2.000 30 40 BDEB Cc1nnc(C)n1/N=C/c1ccccc1 228441 WMQXMQROKATTQD-XYOKQWHBSA-N 200.245 1.777 30 40 BDEB C=CCOC[C@@H](O)CN(C)CCCC 1640257 PROKNPGXDURANR-NSHDSACASA-N 201.310 1.282 30 40 BDEB COc1ccc(CNc2ncc(C#N)cn2)cc1 3133881 IUUHPUJVQOFRSZ-UHFFFAOYSA-N 240.266 1.969 30 40 BDEB C=CCN(CC(N)=O)Cc1cccs1 58167377 XUDPWNDZTIHXQE-UHFFFAOYSA-N 210.302 1.221 30 40 BDEB CC[C@H](C#N)NC(=O)/C=C/c1ccc(C#N)cc1 58162629 OXNBDIYGZDGNBN-SBDDDAINSA-N 239.278 1.990 30 40 BDEB CCCCCCCCNC(=O)C(=O)NCC 111500072 LUAXQRPWCHMDAS-UHFFFAOYSA-N 228.336 1.599 30 40 BDEB N#Cc1ncn(Cc2ccccc2C#N)n1 14144316 ZTSNJTKQDVTARR-UHFFFAOYSA-N 209.212 1.070 30 40 BDEB COC[C@H](C)NC(=O)c1ccc(C#N)cc1 15791173 HQCYZKSGPQSMIN-VIFPVBQESA-N 218.256 1.323 30 40 BDEB C#CCCNCc1cc(OC)c(OC)cc1OC 69873860 MQCCPBZYGTULNA-UHFFFAOYSA-N 249.310 1.825 30 40 BDEB CCOC(=O)c1nn(-c2ccccc2)cc1C#N 72238886 HLICUVWNDFJJFK-UHFFFAOYSA-N 241.250 1.921 30 40 BDEB Cc1nc(SC(C)C)nc(N)c1C#N 225890785 NPLGPTDJZOMXTG-UHFFFAOYSA-N 208.290 1.739 30 40 BDEB C#CCNC(=O)c1ccc2c(c1)NC(=O)CS2 17797378 MMIISDLKVONIMG-UHFFFAOYSA-N 246.291 1.094 30 40 BDEB C[C@@H](CNc1ccc(C#N)nc1)Cn1cccn1 91453021 QRRPTQZECTWEOL-NSHDSACASA-N 241.298 1.898 30 40 BDEB COC(=O)c1nn(-c2cccc(C)c2)cc1C#N 386427 ZOSKOPSSGQCTAZ-UHFFFAOYSA-N 241.250 1.839 30 40 BDEB Cc1cnc(C(=O)Oc2ccc(C#N)cc2)cn1 6212028 JRTUEVCKFRGILV-UHFFFAOYSA-N 239.234 1.876 30 40 BDEB C/C(CS(=O)(=O)c1ccc(C)cc1)=N\O 59842316 GZIDQNWWXWOJNA-PKNBQFBNSA-N 227.285 1.619 30 40 BDEB CC(C)(/C=N/O)/[N+]([O-])=C/c1ccncc1 13756558 AJDZONKHXVQUQX-UPAULDTKSA-N 207.233 1.249 30 40 BDEB C[C@H]1CN(c2ccc(C#N)cc2)CCO1 19867449 JSFJQUNUWNYAOQ-JTQLQIEISA-N 202.257 1.783 30 40 BDEB N#Cc1cnn(Cc2ccc(F)cc2)c1N 34412311 LYPLSHFIGNDERS-UHFFFAOYSA-N 216.219 1.524 30 40 BDEB CC(C)O[C@@H]1C[C@@H](/N=C(\N)N(C)C)C1(C)C 195565304 LDXRDZQXWGLURS-NXEZZACHSA-N 227.352 1.455 30 40 BDEB CCc1c(/C(O)=N/C)[nH]c(C)c1C(=N)O 330777554 KHSCTWOKOVSWOE-UHFFFAOYSA-N 209.249 1.703 30 40 BDEB C=C1CC(=O)N(c2ccccc2OC)C1=O 575423617 XALUPFBHPFZSJZ-UHFFFAOYSA-N 217.224 1.515 30 40 BDEB Oc1ccc(/C=N/NC(=S)S)cc1 114519 PGAHOWAKWYJPDV-WEVVVXLNSA-N 212.299 1.530 30 40 BDEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(C)=O 12602200 QKQVHUWVRAPPGY-SDDRHHMPSA-N 208.305 1.019 30 40 BDEB biogenic,in-vitro C#C[C@@](C)(O)CCc1ccc2c(c1)OCO2 34296 UNPRNWNZUHAPPW-CYBMUJFWSA-N 218.252 1.732 30 40 BDEB Cc1nnc(C)n1/N=C/c1cccnc1 228372 MEAJVZLUSVWJEC-KPKJPENVSA-N 201.233 1.172 30 40 BDEB COc1cccc(C(=O)N2CCC(=NO)CC2)c1 12481320 HGXBFGRXHREYIC-UHFFFAOYSA-N 248.282 1.761 30 40 BDEB in-vitro C#CCNC(=O)c1cnc2c(cnn2C(C)C)c1 57531713 VMBXYUQCDXPZGR-UHFFFAOYSA-N 242.282 1.375 30 40 BDEB CCN/C(S)=N/N=C\c1cccnc1 5012113 HJLIETYZJANECK-GHXNOFRVSA-N 208.290 1.311 30 40 BDEB C=CCOc1ccc(CN(C)[C@H](C)C(N)=O)cc1 6979058 HBQNLNQGYRUQFI-LLVKDONJSA-N 248.326 1.557 30 40 BDEB CN(CC#N)CCC(=O)Nc1ccccc1C#N 69874223 VLFBNMNJAAMCBQ-UHFFFAOYSA-N 242.282 1.342 30 40 BDEB C#CCN[C@H](C(=O)NC1CCCCC1)C(C)C 97232854 BKGKUHPJGXFURK-ZDUSSCGKSA-N 236.359 1.683 30 40 BDEB C=CCC[C@@H](C)OC(=O)c1cnn(C)c1 89318064 NNIPWAIZOBDEAV-SECBINFHSA-N 208.261 1.932 30 40 BDEB C#CCNC(=O)Cc1cn(C)c2ccccc12 64458025 DGVWFHSQZDKUBE-UHFFFAOYSA-N 226.279 1.470 30 40 BDEB CC(C)C[C@H](CN)CC(=O)O[C@@H](C)C#N 521396581 KJFHCNPTOKZRTN-UWVGGRQHSA-N 212.293 1.453 30 40 BDEB C=C(C)C(=O)OC[C@@H]1CSC(=S)O1 38524397 CHGDTKXIBWRKIM-ZCFIWIBFSA-N 218.299 1.523 30 40 BDEB Cc1cccc(N2CC(=O)[C@H](C#N)C2)c1 72206620 YWDBMCSHKQWPMR-SNVBAGLBSA-N 200.241 1.524 30 40 BDEB N#CC1CCN(C(=O)C2CC(F)(F)C2)CC1 383454050 ICQOWWUHJXRVOJ-UHFFFAOYSA-N 228.242 1.794 30 40 BDEB CCCCc1nc(N)nc(CC)c1C#N 223696709 VVRVCRKNCYNGOO-UHFFFAOYSA-N 204.277 1.835 30 40 BDEB N#Cc1ncn(-c2ccccc2F)c1N 257198069 RQBRHCRXTJHHJG-UHFFFAOYSA-N 202.192 1.465 30 40 BDEB Cc1cc(C)c(C#N)c(N2CCS(=O)CC2)n1 49692829 PRSFMVWKMXSZJG-UHFFFAOYSA-N 249.339 1.139 30 40 BDEB COc1cc(/C=N/C2CCOCC2)ccc1O 16195992 HDHVVCWZFWNRTR-NTEUORMPSA-N 235.283 1.999 30 40 BDEB COc1cccc(/C=C/C(C)=N/NC(N)=S)c1 16940768 YGLNVPHCJKFYDW-LYNMIIHYSA-N 249.339 1.918 30 40 BDEB C=CC/N=C1\SCCN1C(=S)NCC=C 5377347 SSZZGPLWWRZXRE-BENRWUELSA-N 241.385 1.638 30 40 BDEB C=C(C)CNC(=O)NCc1cn(C)nc1CC 156481608 NHKGEDUEMSYRGJ-UHFFFAOYSA-N 236.319 1.358 30 40 BDEB COc1ccccc1NC(=O)C1(C#N)CC1 156818186 KWMMEQJKCNUFCE-UHFFFAOYSA-N 216.240 1.937 30 40 BDEB Cc1nc2ccccc2c(=O)n1CCC#N 28920527 HJHLJOZNQCGLDE-UHFFFAOYSA-N 213.240 1.619 30 40 BDEB C=CCNC(=O)NC[C@H]1COc2ccccc2O1 32862630 KQSFPEQHYXMXGS-JTQLQIEISA-N 248.282 1.312 30 40 BDEB CC(C)C[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N1O 2332243199 BNOSEPPCXWCAQM-ZJUUUORDSA-N 242.319 1.163 30 40 BDEB CC[C@H](CO)Nc1ncc([N+](=O)[O-])cc1C#N 20827348 GFAZDRVQQRQWDF-MRVPVSSYSA-N 236.231 1.044 30 40 BDEB Cc1cc(C(F)(F)F)n2ncc(C#N)c2n1 478780 KPIFJBPVJMWWNP-UHFFFAOYSA-N 226.161 1.928 30 40 BDEB N#Cc1nc(NC(=O)c2cccs2)[nH]c1C#N 572766 AUECLPGMEAAKRH-UHFFFAOYSA-N 243.251 1.467 30 40 BDEB C=CCN/C(=N\CC)NCCc1ccc(O)cc1 78752029 HCJXGYURSLUEQH-UHFFFAOYSA-N 247.342 1.676 30 40 BDEB CC1(C)OC(=O)ON(Cc2ccccc2)C1=O 1582376 ZTDNQDBYPLETRF-UHFFFAOYSA-N 235.239 1.876 30 40 BDEB CC[C@H]1CC/C(=C2\C(=O)O[C@H](C)C2=O)O1 100155460 AABWXKZJSNWRSH-URPQZBFOSA-N 210.229 1.344 30 40 BDEB CCNC(=S)N/N=C1/C[C@@H]2CC=C[C@H]12 36223761 KXATXWFVTVRIEU-RJZCXDFMSA-N 209.318 1.422 30 40 BDEB CN1CCCN(C(=O)c2ccc(C#N)cc2)CC1 3258708 JLSCIZQUJHOUKD-UHFFFAOYSA-N 243.310 1.336 30 40 BDEB N#Cc1ccc(NCN2C(=O)CSC2=O)cc1 5006727 BUFXLGIAWQPRFN-UHFFFAOYSA-N 247.279 1.623 30 40 BDEB CCOC(=O)c1ccnc(Cl)c1C#N 307053574 PZBMUSMFHJPRGH-UHFFFAOYSA-N 210.620 1.783 30 40 BDEB COc1cc(/N=C/N(C)C)c(C#N)cc1[N+](=O)[O-] 66325862 KRQJJPTWQAWICH-NTUHNPAUSA-N 248.242 1.696 30 40 BDEB CC/N=C(/NC)NCCSc1ccccc1 89914185 ITXLZJLWIBNVGH-UHFFFAOYSA-N 237.372 1.964 30 40 BDEB O=C(C#CCCO)OCc1ccccc1 34454410 FYDQVJJMOBIAKQ-UHFFFAOYSA-N 204.225 1.116 30 40 BDEB COC(=O)[C@@H]1O[C@]1(C)c1ccc(F)cc1F 84324289 IZJFPUGFJAOYSF-GXSJLCMTSA-N 228.194 1.752 30 40 BDEB N#Cc1ccc(-c2ccccn2)c(C#N)n1 230490218 ITJRUBSXYWCXGX-UHFFFAOYSA-N 206.208 1.887 30 40 BDEB N#CCN1CCC12CCN(Cc1ccco1)CC2 96077980 SKBUEHNKNPNRLB-UHFFFAOYSA-N 245.326 1.843 30 40 BDEB N#Cc1cnc(NCc2ccccc2)nc1N 19796935 OBKYCOGOKZKVRP-UHFFFAOYSA-N 225.255 1.543 30 40 BDEB COC(=O)[C@]12C=CC(=O)C=C1CCCC2 1715913 VRSVVMNQPHWMHE-GFCCVEGCSA-N 206.241 1.785 30 40 BDEB N#Cc1ccc(N2CCC[C@@H]2CO)c(F)c1 42434555 XXTIFYRVYZQCMV-SNVBAGLBSA-N 220.247 1.658 30 40 BDEB CC[C@H](O)COS(=O)(=O)c1ccc(C)cc1 2558965 UVSOURZMHXZMJW-JTQLQIEISA-N 244.312 1.471 30 40 BDEB CN(C)C/C(=N\O)C(=O)Nc1ccccc1 102165637 BORPTPIFEMKIHM-JLHYYAGUSA-N 221.260 1.017 30 40 BDEB C=CCNC(=O)COc1ccc(C#N)cc1OC 3339447 VJBMKZJZCDXQSB-UHFFFAOYSA-N 246.266 1.248 30 40 BDEB O=C(NCC#Cc1ccccc1)c1ccccn1 12881329 LUYNFWLMMDJSSH-UHFFFAOYSA-N 236.274 1.863 30 40 BDEB Cc1cccc(/C(O)=N/S(C)(=O)=O)c1C 48478816 OBLLDUFDDKPMLZ-UHFFFAOYSA-N 227.285 1.568 30 40 BDEB CCOC(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C#N 95942573 BWPBQANDYJXWEZ-AEJSXWLSSA-N 208.261 1.767 30 40 BDEB in-vitro C[C@H]1CCCC[C@@]12NC(=O)N(CCC#N)C2=O 7975631 XECMBQJREKNTNY-JOYOIKCWSA-N 235.287 1.401 30 40 BDEB CC(C)(CN=C(N)N)c1ccc(F)cc1 75127948 LMCBKTFFYJUTEL-UHFFFAOYSA-N 209.268 1.377 30 40 BDEB C/C(CCc1ccc(O)cc1)=N\NC(N)=S 33294485 MOEKCSYKLBVRDB-MDWZMJQESA-N 237.328 1.534 30 40 BDEB C=CCNC(=O)[C@]1(C)Oc2ccccc2NC1=O 40776061 JTGLYPYIGQBKFX-ZDUSSCGKSA-N 246.266 1.078 30 40 BDEB CN/C(N)=N/CCCCN1C[C@@H](C)C[C@@H](C)C1 252478507 AOLBSFQWBAPKCQ-TXEJJXNPSA-N 240.395 1.279 30 40 BDEB CC(C)[C@H](CN=C(N)N)c1ccccc1 97000431 DYDVVWUAKJMOLM-NSHDSACASA-N 205.305 1.700 30 40 BDEB N#C[C@H](N)c1ccc(Br)cc1 12759632 LHCFHIRBHKYBFK-QMMMGPOBSA-N 211.062 1.972 30 40 BDEB in-vitro O=C(O)c1ccc(/C=N/N2CCOCC2)cc1 2632425 DKWAUVPHEKCTGA-UKTHLTGXSA-N 234.255 1.051 30 40 BDEB CCOC(=O)[C@@H](C#N)C(=O)c1cccc(C)c1 103704094 XBNODEGBSQEXBY-NSHDSACASA-N 231.251 1.881 30 40 BDEB C=CCNC(=O)[C@@H](C)Oc1cccc(OC)c1 20492766 LSNDABHFLIDOEX-SNVBAGLBSA-N 235.283 1.765 30 40 BDEB CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C=O)C1 39093727 QZIAFYMLFHEMJA-DTWKUNHWSA-N 213.277 1.879 30 40 BDEB CO/N=C/Nc1ncnc2sccc12 4013846 NBEAYIZVDDMFIN-UHFFFAOYSA-N 208.246 1.693 30 40 BDEB C#CCN(C)[C@H](CO)c1ccc(OC)cc1 71904364 IXCNCPZDXXPJEA-CYBMUJFWSA-N 219.284 1.294 30 40 BDEB N#CC1(C(=O)N2CCSCC2)CCC1 82730590 BUIUTZAKKKNKEA-UHFFFAOYSA-N 210.302 1.256 30 40 BDEB C#CCNc1cccc(C)c1C(=O)NC 98019050 NYBJNXALBLQGGA-UHFFFAOYSA-N 202.257 1.400 30 40 BDEB CCCCNC(=O)Nc1cccc(C#CCN)n1 37552863 RVKCNJVYTZBFGY-UHFFFAOYSA-N 246.314 1.313 30 40 BDEB COc1cc2nc(C#N)nc(N)c2cc1OC 389140 YJWYDBOTNKXTHH-UHFFFAOYSA-N 230.227 1.101 30 40 BDEB C=CCNC(=S)NCc1ccncc1 15906900 RCKBXFMHKZITLS-UHFFFAOYSA-N 207.302 1.232 30 40 BDEB O/N=C1/CCC=CCC[C@@H]1N1CCOCC1 16136410 BXSRHSKFDYXSCZ-WYTWTNIASA-N 224.304 1.648 30 40 BDEB C=C(C)CNC(=O)NCC[C@@H]1CCCO1 156431917 DVZDVYHUOWHWQL-JTQLQIEISA-N 212.293 1.431 30 40 BDEB N/C(Cc1ccccc1Br)=N/O 19268614 HXPSBLQTDSPNAW-UHFFFAOYSA-N 229.077 1.738 30 40 BDEB in-vitro CC1=C2C(=CC(C)(C)[C@@H]2O)C(=O)[C@](C)(O)C12CC2 4098277 QVMDIQLUNODCTG-OCCSQVGLSA-N 248.322 1.744 30 40 BDEB biogenic,in-vitro O=C1CS/C(=C\C(=O)c2ccco2)N1 100430451 XALRCXXRWJXPSZ-WTKPLQERSA-N 209.226 1.167 30 40 BDEB in-vitro C=CCN(C)S(=O)(=O)c1ccc(N)cc1 32627780 KVTBMMIMBYMXKE-UHFFFAOYSA-N 226.301 1.075 30 40 BDEB in-vitro N#Cc1ncn(Cc2c(F)cccc2Cl)n1 12739952 RSQIPQCKZMDEAF-UHFFFAOYSA-N 236.637 1.991 30 40 BDEB N#Cc1c(F)cccc1N1CCC[C@@H]1CO 62609934 DFBRBTPZBHBJBS-SECBINFHSA-N 220.247 1.658 30 40 BDEB C/N=C(/S)N/N=C/c1ccc([N+](=O)[O-])cc1 15900560 SVOLUGVHMCTSGL-IZZDOVSWSA-N 238.272 1.434 30 40 BDEB CNC(=N[C@@H]1C[C@@H]1C1CCCCC1)NC 97009504 JSLHFUGSFOKNEJ-GHMZBOCLSA-N 209.337 1.750 30 40 BDEB CN/C(N)=N/CCOc1ccc(Cl)cc1 72280363 BPVNHIJYQKUXPK-UHFFFAOYSA-N 227.695 1.253 30 40 BDEB C#CCNc1ncc([N+](=O)[O-])cc1Cl 97234949 ZRFYHWIRYMDRGO-UHFFFAOYSA-N 211.608 1.688 30 40 BDEB CCN(CC)CCOC1CCN(CC#N)CC1 75007381 MNYDAXLDWVODEF-UHFFFAOYSA-N 239.363 1.333 30 40 BDEB CC(C)N(CC#N)C(=O)c1ccc(NC=O)cc1 89869517 BSCQKYWKQITKDE-UHFFFAOYSA-N 245.282 1.629 30 40 BDEB CN(CCC#N)Cc1nnc(Cl)s1 87690834 LBVKVEAIRIORGI-UHFFFAOYSA-N 216.697 1.537 30 40 BDEB C#CCN(CC)C(=O)NC1CCCCC1 89960940 IOUARNWIKDANID-UHFFFAOYSA-N 208.305 1.984 30 40 BDEB COC(=O)[C@H]1O[C@]1(C)c1cccc(OC)c1 84324287 VXYMGURRBMZDTQ-ZYHUDNBSSA-N 222.240 1.482 30 40 BDEB CO[C@]1(C)CCCN(c2ccc(C#N)nc2)C1 230264800 WXHPSVKASMQTAQ-CYBMUJFWSA-N 231.299 1.959 30 40 BDEB N#CC1CCN(C(=O)C2(C#N)CCCC2)CC1 65605944 RTVINMZOYQREAR-UHFFFAOYSA-N 231.299 1.833 30 40 BDEB CCN1C(=O)CS/C1=N/c1nccs1 12416612 KDKRMLDEGWORKL-CSKARUKUSA-N 227.314 1.726 30 40 BDEB Cc1cc(Cl)ccc1OCC(=O)NO 12583788 NXHCLKWTQBAWTO-UHFFFAOYSA-N 215.636 1.533 30 40 BDEB NC(=O)COc1ccc(/C=N/c2ccco2)cc1 150008128 PCBYQEXCLZCRMH-OVCLIPMQSA-N 244.250 1.894 30 40 BDEB CC1(C)Cc2ccccc2/C(=C/C(=O)C(N)=O)N1 4685908 RJDCTLKUGZVNAX-XFFZJAGNSA-N 244.294 1.006 30 40 BDEB O/N=C(/Cc1ncc[nH]1)c1ccccc1 100467550 WDKJZPYRHWUAOT-UVTDQMKNSA-N 201.229 1.831 30 40 BDEB C=C(Br)CNC(=O)CCC 1674046 JWWPHLSIHMJIIT-UHFFFAOYSA-N 206.083 1.811 30 40 BDEB O=C(O)Cc1ccc2c(c1)N/C(=N\O)C2 4701329 YGGIJLHBKXDFJG-UHFFFAOYSA-N 206.201 1.069 30 40 BDEB biogenic C#CCNC(=O)N[C@@H](C)c1ccc(F)cc1 27334210 GHKIJZIXGIHFED-VIFPVBQESA-N 220.247 1.819 30 40 BDEB C=CCNS(=O)(=O)c1ccccc1Cl 10109327 ZDDJQWLVVAAGOC-UHFFFAOYSA-N 231.704 1.804 30 40 BDEB C#CCNC(=O)c1c(Cl)nc2ccccn12 44944084 ZBSMVELBLNYVJS-UHFFFAOYSA-N 233.658 1.351 30 40 BDEB C=CCNC(=O)COC(=O)c1cc(C)oc1C 3249129 CZZNKMAULSKERF-UHFFFAOYSA-N 237.255 1.355 30 40 BDEB CC(C)OC(=O)CCC(=O)OC(C)(C)C#N 4474276 DTCUWMYBFUIQMA-UHFFFAOYSA-N 227.260 1.564 30 40 BDEB C/N=C(/NCc1ccccc1)N1CCCC1 72270946 JGTNILKJHJDRAY-UHFFFAOYSA-N 217.316 1.858 30 40 BDEB C#CCOC(=O)[C@@H](C)NC(=O)OC(C)(C)C 84098807 KRYZTSUEGNDJSS-MRVPVSSYSA-N 227.260 1.076 30 40 BDEB CCc1ccc([C@H]2[C@@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218493138 NNJZGGBLFKWIKN-AGIUHOORSA-N 249.335 1.899 30 40 BDEB C=CCN(CC=C)c1ncnc2nc(C)[nH]c12 41123980 UVPMELPDKKIQQH-UHFFFAOYSA-N 229.287 1.840 30 40 BDEB COc1ccc(CC/N=C(\N)N(C)C)cc1 170905136 IBNPBJVYLPQSGE-UHFFFAOYSA-N 221.304 1.114 30 40 BDEB C=C(COc1cccc(F)c1F)C(=O)O 69907059 WJYOENJDOZHVBU-UHFFFAOYSA-N 214.167 1.984 30 40 BDEB CCN1C(=O)CS/C1=N\c1nccs1 100563187 KDKRMLDEGWORKL-NTMALXAHSA-N 227.314 1.726 30 40 BDEB C/C(=C/C(=O)c1ccccc1)NCC#N 100095387 MQXWNHJYEZSWDC-KTKRTIGZSA-N 200.241 1.886 30 40 BDEB Cc1cc(F)cc(C(=O)n2ncc(C#N)c2N)c1 95962341 NXQNOISUUVJGTM-UHFFFAOYSA-N 244.229 1.473 30 40 BDEB C=C(C)COc1ccc(C(=O)O)cc1N 36225670 CXTGNGKWWGQQGU-UHFFFAOYSA-N 207.229 1.922 30 40 BDEB CC(=O)C1=C(OCC(C)C)C=[S@](C)(=O)N=C1 218808213 IJOMGTRSKZYOCJ-INIZCTEOSA-N 243.328 1.218 30 40 BDEB CC/N=C(/N)N1CC[C@H](c2ccco2)C1 195534119 YDUAYSVIJSLEBZ-VIFPVBQESA-N 207.277 1.404 30 40 BDEB CCS(=O)(=O)C/C(=N\O)c1ccccc1 96524451 LRRZKVZJDNMDSP-ZHACJKMWSA-N 227.285 1.300 30 40 BDEB C#C[C@@]1(F)CCN(C(=O)OC(C)(C)C)C1 606301436 COPKPGQMTZSZEI-LLVKDONJSA-N 213.252 1.969 30 40 BDEB C#Cc1cccc(NC(=O)[C@H]2CCCO2)c1 12894372 LLNBMOVZAZHQKR-GFCCVEGCSA-N 215.252 1.785 30 40 BDEB CC[C@H](O)COc1ccc(/C(C)=N/O)c(O)c1 5468089 LGMNNYDYEMGYBR-ITTMYVLYSA-N 239.271 1.740 30 40 BDEB N#Cc1ccc(NCCOc2ccccc2)nn1 301845682 TUYYFKGDCZNYRF-UHFFFAOYSA-N 240.266 1.839 30 40 BDEB C/N=C(/NC)NCc1c(C)cc(C)cc1C 75581908 JQMPNELTUQUWMR-UHFFFAOYSA-N 219.332 1.907 30 40 BDEB O=C1C=CC(=O)C(c2cccc(C(=O)O)c2)=C1 518723 BZMZMABVDIPQLU-UHFFFAOYSA-N 228.203 1.476 30 40 BDEB biogenic C=CCN1C(=O)[C@@H]([C@@H](C)CC)NC1=S 2127084 CSEJZCOHPYDFLM-JGVFFNPUSA-N 212.318 1.304 30 40 BDEB C=CCNC(=O)COC(=O)c1ccc(C)c(C)c1 3321138 IMGLFQMKRGKWEL-UHFFFAOYSA-N 247.294 1.762 30 40 BDEB C=C[C@H](C)[C@@H](NC(=O)c1ccncc1)C(=O)OC 95459594 PDBVWAHNYKZXCI-GXSJLCMTSA-N 248.282 1.175 30 40 BDEB CCCCNC(=O)[C@@H](C#N)c1nc(C)cs1 95443916 XOGXSHLVHQGOCG-SECBINFHSA-N 237.328 1.975 30 40 BDEB Cc1ccc(C(=O)CCC(=O)NCC#N)cc1 69484157 JFDXCFZDXVMOBD-UHFFFAOYSA-N 230.267 1.598 30 40 BDEB C=CS(=O)(=O)c1ccc(C#N)cc1F 36886607 NNCBBUUATAYONW-UHFFFAOYSA-N 211.217 1.615 30 40 BDEB CCOC(=O)C#CC(F)(F)C(F)(F)F 38586979 BPNVIQXAKVAZMC-UHFFFAOYSA-N 216.105 1.751 30 40 BDEB C=CCN1C(=O)/C(=N\O)c2cc([N+](=O)[O-])ccc21 46084741 KCVKYJUAKDOIJB-BENRWUELSA-N 247.210 1.306 30 40 BDEB N#C[C@H](Cc1cccc2[nH]ccc12)C(N)=O 49538552 COOBKZDQKZLUIQ-VIFPVBQESA-N 213.240 1.335 30 40 BDEB Cc1cncc(C(=O)N2CC[C@@H]3O[C@H]3C2)c1 252479471 BFYJVTDYYKIOTE-QWRGUYRKSA-N 218.256 1.003 30 40 BDEB COc1ccc(C#CC(C)(C)O)cc1OC 95631922 WXHLSWRCPAHEOB-UHFFFAOYSA-N 220.268 1.826 30 40 BDEB CCNC(=NCCOCc1ccccc1)NCC 225440615 UGTIDOQCLKIZRX-UHFFFAOYSA-N 249.358 1.778 30 40 BDEB COc1ccc(/C=N\O)c([N+](=O)[O-])c1OC 32004914 QXLBIDNPMWUJHN-YHYXMXQVSA-N 226.188 1.420 30 40 BDEB N#Cc1ccccc1CN1CCCC[C@@H]1CO 42222034 HGZKNPKVZCRTHF-CQSZACIVSA-N 230.311 1.905 30 40 BDEB C=CC[C@@H](C(=O)NC(N)=O)[C@@H](C)CCC 4769123 OXTKMFYCHLXIFA-DTWKUNHWSA-N 212.293 1.810 30 40 BDEB CC/C(=N\NC(=N)N)c1ccc(F)cc1 4804485 WYJVUIHLLAFKMP-NTEUORMPSA-N 208.240 1.423 30 40 BDEB O=C1Nc2ccccc2N/C1=C\C(=O)C1CC1 8686913 DSJXYIGXWPGXQJ-XFFZJAGNSA-N 228.251 1.914 30 40 BDEB COC(=O)[C@@H](C)[N+](C)(C)Cc1ccccc1 1906177 OFOVFNKDRVPGDH-LLVKDONJSA-N 222.308 1.825 30 40 BDEB CCCCOC(=O)[C@@H]1C[C@H]2C[C@@H]1[C@H]1O[C@H]21 100967529 PUSQGAQLNXZHQQ-RCZSTQMZSA-N 210.273 1.753 30 40 BDEB CN(CCC#N)C(=O)c1ccc2c(c1)CCO2 55460778 RRWFZJLIFXLCMI-UHFFFAOYSA-N 230.267 1.607 30 40 BDEB CCOC(=O)/C(=C\Nc1ccccc1N)C(C)=O 100830231 OZJCZTFKOVWVOW-NTMALXAHSA-N 248.282 1.717 30 40 BDEB Oc1ccc(/C=N/N2CCCCC2)cc1O 3307620 GLQKJUQBWCHQHG-UKTHLTGXSA-N 220.272 1.918 30 40 BDEB C=CC/N=C(\N)N(C)Cc1cccc(OC)c1 95397079 IXNSGASGAGVCRD-UHFFFAOYSA-N 233.315 1.628 30 40 BDEB C#CCN(CC#CC)C(=O)NC1CCCCC1 84670760 VUQRQRXCQNGSIY-UHFFFAOYSA-N 232.327 1.987 30 40 BDEB C#CCOC(=O)CCNC(=O)c1ccsc1 49005552 XCIXXEGXYJYOIJ-UHFFFAOYSA-N 237.280 1.044 30 40 BDEB N#Cc1cnc2c(Br)cnn2c1 82362956 DVWYWNOKILBICA-UHFFFAOYSA-N 223.033 1.363 30 40 BDEB in-vitro NC(N)=NCCc1coc(-c2ccc(F)cc2)n1 76105734 NOAZSPXXFFWZBF-UHFFFAOYSA-N 248.261 1.297 30 40 BDEB COc1cc(C#N)ccc1OCCC1OCCO1 95733657 IBQKNAWZABNEMM-UHFFFAOYSA-N 249.266 1.709 30 40 BDEB Cc1ccc(C#N)c(I)n1 139793624 QCZFQALZZMIIAO-UHFFFAOYSA-N 244.035 1.866 30 40 BDEB O=c1sc2ccccc2n1CCS 5889695 GOXHALFSYVMMHX-UHFFFAOYSA-N 211.311 1.993 30 40 BDEB COc1ccc(/C=N/NC(=S)C#N)cc1 5513483 NTOTYULMDXBXJJ-KPKJPENVSA-N 219.269 1.470 30 40 BDEB C=C(C)CN1CCC(C(=O)OCC)CC1 40002629 ZFMOOMINOIZXEN-UHFFFAOYSA-N 211.305 1.838 30 40 BDEB C#Cc1cccc(NC(=O)NCCCOC)c1 43986607 VEXLKJLQEOOXQU-UHFFFAOYSA-N 232.283 1.826 30 40 BDEB CC(C)(C)NS(=O)(=O)c1ccccc1C#N 12598682 HWMOHNBUYIHKTI-UHFFFAOYSA-N 238.312 1.635 30 40 BDEB CO[C@@]12C=C[C@H](CC1)[C@H]1C(=O)C=CC(=O)[C@@H]12 104242313 JTEWEOMDCJDQCW-YJRXYDGGSA-N 218.252 1.292 30 40 BDEB N#Cc1ccc(C(=O)NC2CCNCC2)cc1 37116566 RSZSQGURCDIPIQ-UHFFFAOYSA-N 229.283 1.040 30 40 BDEB C#CCN1CCC(NCCc2ccncc2)CC1 48262076 ZISQMYUWFBWNEX-UHFFFAOYSA-N 243.354 1.311 30 40 BDEB C=CCNC(=O)NCCCNc1ccccc1 65610866 NXWPRMQISRFVEL-UHFFFAOYSA-N 233.315 1.974 30 40 BDEB Cc1occc1C/N=C(/N)NCc1ccco1 72280362 BIVRISMDFHFRDT-UHFFFAOYSA-N 233.271 1.786 30 40 BDEB COc1ccc([C@H](C#N)OC(C)=O)cc1OC 34273140 LKNCDGJBTFTWRS-LBPRGKRZSA-N 235.239 1.832 30 40 BDEB CCOC(=O)C(C(C)=O)=C1SCS1 34257933 OXAILEVWWOWVBB-UHFFFAOYSA-N 218.299 1.788 30 40 BDEB C=CCn1nc2ccc(C(=O)OC)cc2n1 218253808 RJCITSMGQXRQKC-UHFFFAOYSA-N 217.228 1.404 30 40 BDEB C#CCCNC(=O)NCc1cccs1 70640797 KQTOGJLDPSKEDL-UHFFFAOYSA-N 208.286 1.571 30 40 BDEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/C(N)=O 39738110 CLECQSUTSRPRMN-MIQWXCGESA-N 207.273 1.423 30 40 BDEB C=C(C)C1=NN[C@@H]2CC(C)(C)CC(=O)[C@H]12 228930197 PRTIATIGSHEICH-PSASIEDQSA-N 206.289 1.896 30 40 BDEB CCNC(=N[C@@H]1[C@H]2Cc3ccccc3[C@@H]21)NCC 195540382 FKKAHUXGKZGAKX-MELADBBJSA-N 243.354 1.900 30 40 BDEB C#C[C@@]1(OC)CCN(C(=O)OC(C)(C)C)C1 606301716 YKMGDNRZBAZJOM-GFCCVEGCSA-N 225.288 1.646 30 40 BDEB N/C(=N/O)c1ccc(-n2cccc2)cc1 16957910 VSNAFMWREQUERY-UHFFFAOYSA-N 201.229 1.572 30 40 BDEB N#CCc1nc2cc(Br)cnc2[nH]1 17142877 NVSICLFUTLUXLY-UHFFFAOYSA-N 237.060 1.786 30 40 BDEB CC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C#N 306576 QZJSYBFUNQXYIL-KWQFWETISA-N 209.245 1.401 30 40 BDEB biogenic CC(C)CNC(=O)NCC#Cc1ccccc1 32802858 FASHTPPVJMRHQX-UHFFFAOYSA-N 230.311 1.993 30 40 BDEB CCc1[nH]c(=O)c(C#N)c2c1CO[C@@H](C(C)C)C2 485679 ORKGLTGGQFVXJE-CYBMUJFWSA-N 246.310 1.906 30 40 BDEB biogenic Cc1cccc(N/N=C2/C(=O)OCCN2C)c1 12492302 BCRLOEGIWZCANN-KAMYIIQDSA-N 233.271 1.209 30 40 BDEB O=C1C[C@H](O)C=C1Nc1ccc(Cl)cc1 1615953 HOWZFOFUOIGPRL-SECBINFHSA-N 223.659 1.970 30 40 BDEB Cc1cc([N+](=O)[O-])cc2c1NC(=O)/C2=N\O 4737922 YMCHTJDUDRVDIF-UHFFFAOYSA-N 221.172 1.034 30 40 BDEB C=CCNS(=O)(=O)c1ccc(C(C)=O)cc1 2656571 VDOBFGQBKQQCSS-UHFFFAOYSA-N 239.296 1.354 30 40 BDEB N#Cc1ncn(CC(=O)c2ccc(Cl)cc2)n1 12791978 RRJNEFYXCQNUCO-UHFFFAOYSA-N 246.657 1.686 30 40 BDEB C#C[C@H](C)OC(=O)[C@@H]1COc2ccccc21 96442416 CKQNLEKONHKVGH-GXSJLCMTSA-N 216.236 1.728 30 40 BDEB C=CCOC[C@@]12CCCO[C@@H]1CCNC2 306143158 XUWIOPKATHKKNQ-NEPJUHHUSA-N 211.305 1.348 30 40 BDEB COC[C@@H](C#N)NC(=O)CCNc1ccccc1 95987155 SINPMPWEPNPOAA-GFCCVEGCSA-N 247.298 1.143 30 40 BDEB CCS(=O)(=O)[C@H](C=O)C1CCCCC1 217734750 FQCQDWORKASJNA-SNVBAGLBSA-N 218.318 1.569 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1ccccc1C 137659774 DVCKCJYZGNXMSO-JTQLQIEISA-N 217.224 1.491 30 40 BDEB CCCc1nc(N)nc(CCC)c1C#N 223696458 VJJMURBTOXECID-UHFFFAOYSA-N 204.277 1.835 30 40 BDEB C=CCNC(=O)c1cc(C(C)C)nc(N(C)C)n1 96101179 LTGFATDRGKZOED-UHFFFAOYSA-N 248.330 1.582 30 40 BDEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2CC1CC1 96057836 XHFWYRQEXFUYSW-BFHYXJOUSA-N 237.343 1.831 30 40 BDEB C=C(C)Cn1c(=O)n(C)c(=O)c2c(F)cccc21 1565520753 MMIPFYAVJLNYEL-UHFFFAOYSA-N 248.257 1.415 30 40 BDEB N#Cc1ccc(N2CC[C@@H](O)C2)c([N+](=O)[O-])c1 61707327 KPGVVBOCHAOGDQ-SECBINFHSA-N 233.227 1.037 30 40 BDEB CC#CCn1ccn(C2CCCC2)c(=O)c1=O 1888834196 KEOJMMSFNSWEJB-UHFFFAOYSA-N 232.283 1.148 30 40 BDEB N=C(NO)/C(=N\O)c1nc2ccccc2s1 2268942 HIHRLZSGAOJULV-KPKJPENVSA-N 236.256 1.431 30 40 BDEB C/C(=N/NC(N)=S)[C@H]1OCCc2ccccc21 16932420 GQNZGLSYIQELPG-ZEVOCZHWSA-N 249.339 1.510 30 40 BDEB CC(C)CNC(=O)COc1cccc(C#N)c1 3448852 ZLFCQMLNRLSQIL-UHFFFAOYSA-N 232.283 1.709 30 40 BDEB O=C(/C=[N+](\[O-])[C@H]1CCC/C1=N\O)c1ccccc1 101217347 FJVSTQFBKBCZRQ-QWUWGIFESA-N 246.266 1.833 30 40 BDEB C#CCN1CCC(OCCCN(C)C)CC1 79014244 FQXNSJIWTNRNNJ-UHFFFAOYSA-N 224.348 1.052 30 40 BDEB C#CCNC(=O)N(C)CCc1ccccc1 43480921 KKSMRBQLSCUEFT-UHFFFAOYSA-N 216.284 1.504 30 40 BDEB COCc1ccc(C(=O)NC2(C#N)CCCC2)o1 96995285 NVWVGBLQRZWTRD-UHFFFAOYSA-N 248.282 1.992 30 40 BDEB CC[C@H](C)N/C(N)=N/CCc1nccs1 194688843 FBUQTRWFHZQJSM-QMMMGPOBSA-N 226.349 1.388 30 40 BDEB CCn1c(C)cc(/C=N/OCC(=O)O)c1C 86592195 ITSBNMPATLIWSH-WUXMJOGZSA-N 224.260 1.560 30 40 BDEB COc1ccc([C@H]2CNC[C@H]2C#N)cc1 260030191 ZCTPTWWEYPDCGE-ZYHUDNBSSA-N 202.257 1.522 30 40 BDEB CCNC(=S)N/N=C1/C[C@@H]2CC=C[C@@H]12 36223757 KXATXWFVTVRIEU-TVKJKMDKSA-N 209.318 1.422 30 40 BDEB CC(C)c1ccc(/C=N/n2nnnc2N)cc1 530833 HCUWNXSFCMCRBT-NTUHNPAUSA-N 230.275 1.261 30 40 BDEB N#C[C@@H]1CN(Cc2ccccc2)C[C@@H]1C#N 12410171 XIWMQEMWDVQAEC-BETUJISGSA-N 211.268 1.782 30 40 BDEB N#CCCNC(=O)CN1CCCc2ccccc21 12643342 SAKZPROUBKJXJH-UHFFFAOYSA-N 243.310 1.469 30 40 BDEB N#Cc1cccnc1O[C@@H]1CCSC1 585655121 SOSOYUPEAIERRJ-SECBINFHSA-N 206.270 1.838 30 40 BDEB O=C(/C=N/O)Nc1ccc(F)cc1Cl 47843786 CVGKCVIPUVTREY-NYYWCZLTSA-N 216.599 1.878 30 40 BDEB in-vitro C=CCN1C(=O)NC(=O)[C@H](c2ccccc2)C1=O 2028322 JURRXBKKSGGYFV-JTQLQIEISA-N 244.250 1.035 30 40 BDEB Cc1nc2ccccc2n1CC/C(N)=N/O 11735090 QPUPFXMXRMRPFT-UHFFFAOYSA-N 218.260 1.481 30 40 BDEB C#CCNc1ncnc2ccc([N+](=O)[O-])cc12 81589815 IDAMXPVSPPMUNL-UHFFFAOYSA-N 228.211 1.583 30 40 BDEB CNC(=NCCCc1c(C)noc1C)NC 95964574 BAXZBFUMXSVZDA-UHFFFAOYSA-N 224.308 1.019 30 40 BDEB Cc1cc(Cl)nc(/N=C(\N)N2CCCC2)n1 20353360 DXZHHTAZFFKACW-UHFFFAOYSA-N 239.710 1.480 30 40 BDEB N#CC[C@H](NN)c1ccc(Br)cc1 228966951 VPWBOQLSQZNPDT-VIFPVBQESA-N 240.104 1.867 30 40 BDEB Nc1nnc(/N=C/c2ccccc2Cl)[nH]1 311931 MIOGVJGMCCMOBS-LFYBBSHMSA-N 221.651 1.791 30 40 BDEB N/C(Cc1noc2ccc(F)cc12)=N\O 5430694 WMMHFIUCQUNBOY-UHFFFAOYSA-N 209.180 1.256 30 40 BDEB Cc1n[nH]c(NN=C2CCCCCCC2)nc1=O 6210893 UZFBLUGEWOGYRN-UHFFFAOYSA-N 249.318 1.986 30 40 BDEB C#CCN1CCN(c2ccc(F)cc2)CC1 20365699 NCKAHDKFQUGVKS-UHFFFAOYSA-N 218.275 1.581 30 40 BDEB Cc1cc(S(=O)(=O)CC#N)ccc1F 20223232 QMFQTUVLIULBER-UHFFFAOYSA-N 213.233 1.431 30 40 BDEB C=CCNC(=O)NC[C@@H]1COc2ccccc2O1 32862629 KQSFPEQHYXMXGS-SNVBAGLBSA-N 248.282 1.312 30 40 BDEB CC(C)CSc1ncc(C#N)c(N)n1 421360 HYYYDIUQTXBQOO-UHFFFAOYSA-N 208.290 1.679 30 40 BDEB C[C@H]1[C@H]2C[C@@H](C/C2=N/NC(N)=S)C1(C)C 105201652 FFVDDDDYYODYEL-UVTHUUAFSA-N 225.361 1.878 30 40 BDEB C=CCN1C(=O)[C@H]([C@@H](C)CC)NC1=S 308414 CSEJZCOHPYDFLM-YUMQZZPRSA-N 212.318 1.304 30 40 BDEB N#CCC(=O)NCCOc1ccc(F)c(F)c1 95942154 QBAWMOOCPFFLIV-UHFFFAOYSA-N 240.209 1.373 30 40 BDEB N#CCc1cc(CC#N)cc([N+](=O)[O-])c1 3845097 DJPGSDYASFTVMC-UHFFFAOYSA-N 201.185 1.727 30 40 BDEB biogenic C[C@H]1CCCC(C)(C)[C@@]1(O)C#C[C@@H](C)O 4829851 MJQWBMRBYSWPQD-DMDPSCGWSA-N 210.317 1.948 30 40 BDEB C=CCc1cc(C(=O)NO)cc(OC)c1OC 12560962 OYZRWZPOGXIVPC-UHFFFAOYSA-N 237.255 1.551 30 40 BDEB COc1ccccc1/C=N/C1=NNC(=O)CS1 102443202 XSHDZJIMQVPUOW-WUXMJOGZSA-N 249.295 1.248 30 40 BDEB CC(C)(C#N)C(=O)Nc1ccc2c(c1)C(=O)NC2 58749258 ZJEJHDMYBBPJCZ-UHFFFAOYSA-N 243.266 1.418 30 40 BDEB COC(=O)C(=O)/C=C/c1ccc(C#N)cc1 69476390 TWSUJOKSRUZEGR-VOTSOKGWSA-N 215.208 1.314 30 40 BDEB Cc1cc(=O)n(C)c2c(C#N)c3c(n12)CCCC3 4113385 YIJDVMLSTODEQB-UHFFFAOYSA-N 241.294 1.697 30 40 BDEB C=CCn1nnnc1SCCC(C)(C)C#N 71921937 ZQMZUZQCCLVVHP-UHFFFAOYSA-N 237.332 1.891 30 40 BDEB CCc1cccc(S(=O)(=O)N(C)CC#N)c1 95939318 CHURNWHFPIRINX-UHFFFAOYSA-N 238.312 1.393 30 40 BDEB C=CC[C@@H](C)[C@H](C)N1C[C@@H](O)C[C@H]1C(=O)OC 97084413 OYUOCBIJPCJSRR-RHYQMDGZSA-N 241.331 1.195 30 40 BDEB Cc1nnc(S)n1/N=C/c1cccn1C 36289639 AMRUFPCPFFALES-UXBLZVDNSA-N 221.289 1.096 30 40 BDEB C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@H](C)CO1 32797040 VBYWURNAZSFQKJ-GHMZBOCLSA-N 244.294 1.808 30 40 BDEB C[C@@H](NCC#N)c1cn(-c2ccccc2)nn1 97374676 XIEQZIHJPDXOSW-SNVBAGLBSA-N 227.271 1.441 30 40 BDEB C=CCN1CCN(CC)Cc2cccnc21 96198891 PGRMAFVVNNXFRY-UHFFFAOYSA-N 217.316 1.910 30 40 BDEB N#Cc1cc(F)c(N2CCNCC2)cc1Cl 789357 CAIIXUNQAOJWCW-UHFFFAOYSA-N 239.681 1.760 30 40 BDEB COc1cc(C#N)ccc1OCCC#N 19519305 XTQMCGONNNAKNP-UHFFFAOYSA-N 202.213 1.859 30 40 BDEB O=C(O)C(=O)/C=C/c1cccc([N+](=O)[O-])c1 1601632 ZFLQRNNAXIJMSS-SNAWJCMRSA-N 221.168 1.262 30 40 BDEB N#Cc1ccc(N2CCC[C@@H](N)C2)c(F)c1 41030304 BHLIBSUTZMQCBA-SNVBAGLBSA-N 219.263 1.625 30 40 BDEB in-vitro C=CCNC(=O)[C@H](C)N1CCC[C@H](C)C1 52635159 FOBPUHLBRIKUGJ-QWRGUYRKSA-N 210.321 1.409 30 40 BDEB C=C(C)Cn1nnc2ccccc2c1=O 78706363 VHEPDGJGOUIKDU-UHFFFAOYSA-N 201.229 1.368 30 40 BDEB N#C[C@H](CN1CCCC1)[C@H](O)c1ccccn1 58159394 OFHWHGXMMUOASM-YPMHNXCESA-N 231.299 1.351 30 40 BDEB Cc1cc(C(F)(F)F)n(CC/C(N)=N/O)n1 12394786 RXGAQYRYYXYFDA-UHFFFAOYSA-N 236.197 1.347 30 40 BDEB C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 3376741 CALYGARLYTUXTQ-GHMZBOCLSA-N 244.294 1.808 30 40 BDEB Cc1ccc2cc(/C(N)=N/O)c(=O)[nH]c2c1C 22119500 CGHYRLPBBMMUGB-UHFFFAOYSA-N 231.255 1.239 30 40 BDEB N#Cc1ccc(N2CCn3ccnc3C2)nc1 97201513 RWXPNVFQSBJFQL-UHFFFAOYSA-N 225.255 1.170 30 40 BDEB O=C(/C(=N\O)c1ccccc1)N1CCCCC1 13956833 KWWZFTGKXYCQQT-OWBHPGMISA-N 232.283 1.877 30 40 BDEB N#Cc1cnc(Cl)nc1NCC(F)(F)F 91294588 CTKRVIHFYPWMFX-UHFFFAOYSA-N 236.584 1.976 30 40 BDEB CC(C)N(CC(N)=O)Cc1ccccc1C#N 71845364 KVJJOSBUSRPOAV-UHFFFAOYSA-N 231.299 1.254 30 40 BDEB COC(=O)[C@]12CCC[C@H]1CN([C@@H](C)C#N)C2 97086231 CZRQXPFTFPLDRQ-NHCYSSNCSA-N 222.288 1.174 30 40 BDEB N#CCS(=O)(=O)c1c(F)cccc1F 67340666 WCJXYICGBZUXKS-UHFFFAOYSA-N 217.196 1.262 30 40 BDEB CCS(=O)(=O)C[C@@H](C#N)C1CCCC1 217761447 DIDAHJMTSBNSEH-SNVBAGLBSA-N 215.318 1.751 30 40 BDEB COc1ccc(N/C(N)=N/C[C@H]2CCCO2)cc1 225544527 QQNUYTMABPRHTQ-GFCCVEGCSA-N 249.314 1.601 30 40 BDEB C=C[C@H](C)NC(=O)N1CCO[C@@](C)(CC)C1 195574881 CFKDHXWEYYYADH-JQWIXIFHSA-N 226.320 1.771 30 40 BDEB C/C(C[C@@]1(O)C(=O)Nc2ccccc21)=N/O 95351648 FMSUHJDSPXJLBK-HKMIMPICSA-N 220.228 1.067 30 40 BDEB Cn1nnnc1SCc1ccc(C#N)cc1 417613 WYROAHVMOJCYKI-UHFFFAOYSA-N 231.284 1.374 30 40 BDEB CN(C)c1nn(CCC#N)c(=S)s1 66586564 BOUWJEHRFJZHBD-UHFFFAOYSA-N 214.319 1.654 30 40 BDEB C[N+](C)(C)C[C@@H]1CC[C@H](C[N+](C)(C)C)C1=NO 17210625 AEHOIKJCKHOWRI-TXEJJXNPSA-O 243.395 1.255 30 40 BDEB COc1cccc([C@@H](C#N)N2CCOCC2)c1 19934322 FGYIFPNWPBUVLI-CYBMUJFWSA-N 232.283 1.592 30 40 BDEB in-vitro C[C@@H](C#N)N1C(=O)c2ccccc2C1=O 34067346 CCMYZTUSYFAWOI-ZETCQYMHSA-N 200.197 1.195 30 40 BDEB in-vitro C=CCNC(=O)COc1ccccc1C#N 3445232 VUGUCJGMGNHHLX-UHFFFAOYSA-N 216.240 1.239 30 40 BDEB CC(C)(C)C(=O)N1CCCN(CC#N)CC1 67229463 VRMXEFGXILPQMB-UHFFFAOYSA-N 223.320 1.090 30 40 BDEB CC(C)NS(=O)(=O)c1ccccc1C#N 7305941 PKCZZUWYSYVNLJ-UHFFFAOYSA-N 224.285 1.245 30 40 BDEB C=C(C)CN(CCC(=O)OC)C[C@H]1CCCO1 71908324 AWJHXLNBSVVHGA-GFCCVEGCSA-N 241.331 1.607 30 40 BDEB C#CCNC(=O)NC1(c2nccs2)CCCC1 72286682 BZTIWFSVINVRLZ-UHFFFAOYSA-N 249.339 1.845 30 40 BDEB COc1cc(OC)cc(-c2noc(CC#N)n2)c1 73641249 FSVFGQWRASUPJC-UHFFFAOYSA-N 245.238 1.820 30 40 BDEB C=CCn1c(CCOC)ccc1C(=O)O 226030750 WOUGYQKOGQHCCL-UHFFFAOYSA-N 209.245 1.561 30 40 BDEB C=CCN(CC=C)c1nc(N)nc(Cl)n1 42783596 OFPSEAJOTDSAMK-UHFFFAOYSA-N 225.683 1.286 30 40 BDEB C=C(C)CN1C(=O)c2ccc(F)cc2C1=O 84670796 ZIDHPNKGNCYAMR-UHFFFAOYSA-N 219.215 1.998 30 40 BDEB N#C[C@H](c1ccccc1)C(O)(O)C(F)(F)F 1888928873 JTWWQRYJBDUINE-MRVPVSSYSA-N 231.173 1.537 30 40 BDEB N#Cc1cc(N[C@H]2CCC[C@@H]2O)ccc1[N+](=O)[O-] 195575461 BCXNIXLGLVZKDT-JQWIXIFHSA-N 247.254 1.792 30 40 BDEB Cn1cccc(NC(=O)C2(C#N)CCCC2)c1=O 71905506 QFLKDJDWDGAXHB-UHFFFAOYSA-N 245.282 1.408 30 40 BDEB CCOC(=O)CSc1nccnc1C#N 54380731 LPNQDFPRKLHFCE-UHFFFAOYSA-N 223.257 1.003 30 40 BDEB N#CC1(c2cc(Cl)ccn2)CC(=O)C1 1776011113 KVNXVBZBJAZCGQ-UHFFFAOYSA-N 206.632 1.859 30 40 BDEB COC(=O)CCC(=O)c1ccc(C#N)cc1 36373215 GVFOTDRMIFCWMY-UHFFFAOYSA-N 217.224 1.694 30 40 BDEB CC1=C[C@@H](C)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N 100203223 QLFUGZXELNZSBS-XWIASGKRSA-N 240.266 1.892 30 40 BDEB CC(=O)Nc1nc(C)c(CCC#N)c(Cl)n1 1615714 SRWOGCHQDUQONS-UHFFFAOYSA-N 238.678 1.853 30 40 BDEB COc1ccccc1[C@@H](C#N)N1CCO[C@H](C)C1 106540638 WYTIIKVHAWXCFW-DGCLKSJQSA-N 246.310 1.981 30 40 BDEB CCNC(=S)N/N=C/c1cccc(F)c1 3286929 GHTIWSNSESHVMT-NTUHNPAUSA-N 225.292 1.644 30 40 BDEB C/C(CCc1c(C)n[nH]c1C)=N\NC(N)=S 4919151 VTNVNTBRUCCNPP-WUXMJOGZSA-N 239.348 1.168 30 40 BDEB N#C/C(=N/Nc1ccccc1[N+](=O)[O-])C(N)=S 12559775 JQQOOMBCCJYPAQ-QPEQYQDCSA-N 249.255 1.172 30 40 BDEB C#CCN1CC[C@@H](NC(=O)OC(C)(C)C)C1 106869607 GCSGXKDBGOAZAG-SNVBAGLBSA-N 224.304 1.219 30 40 BDEB C=CCNC(=S)NC1CCN(CCC)CC1 2770886 BRRPAJKFBKIZCV-UHFFFAOYSA-N 241.404 1.511 30 40 BDEB C#CCNC(=O)c1csc(Br)c1 12884377 SBOMZDWFPNYZNR-UHFFFAOYSA-N 244.113 1.874 30 40 BDEB C=CCNC(=O)Nc1cccnc1OC 48415226 VNVMBYCREWSJEY-UHFFFAOYSA-N 207.233 1.398 30 40 BDEB N#Cc1nc(N[C@@H]2C=C[C@H](CO)C2)ccc1Cl 95963879 VKPLPDBKIJJZDJ-DTWKUNHWSA-N 249.701 1.956 30 40 BDEB CC1(C)OB(C[C@H]2CCNC2)OC1(C)C 1554713954 PWQRLJLPEWSJSZ-SECBINFHSA-N 211.114 1.688 30 40 BDEB C=CCOc1c(Cl)c(C(=O)O)nn1C 45930285 STTCQPMGTDNSQV-UHFFFAOYSA-N 216.624 1.337 30 40 BDEB CCOC[C@@H](C)OC(=O)c1cc(C#N)cn1C 190734682 GFEAVMGSCCWWOA-SECBINFHSA-N 236.271 1.479 30 40 BDEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2CC1CC1 96055624 JMBALFCEJXDGCM-NWDGAFQWSA-N 220.316 1.258 30 40 BDEB [O-][n+]1c2c(nn1-c1ccccc1)/C(=N\O)CCC2 90741611 ZYNLIBFRCCLRLW-UVTDQMKNSA-N 244.254 1.020 30 40 BDEB N#CCCN1C(=O)NC2(CCCCCC2)C1=O 5263558 CQFYWKOCHPAEJP-UHFFFAOYSA-N 235.287 1.545 30 40 BDEB COC(=O)[C@@H]1C(OC)=CC(=O)[C@H]2CCCC[C@@H]21 5028807 MGBQQBHMGPBISH-AUTRQRHGSA-N 238.283 1.695 30 40 BDEB O=C(C/C(=N\O)c1ccccc1O)C(F)F 13127837 HKBQJNJGDFTBPH-NTUHNPAUSA-N 229.182 1.795 30 40 BDEB C#CCNC(=O)[C@H](C)Nc1ccc(OC)cc1 20364978 DQWIJBPXSSBDKN-JTQLQIEISA-N 232.283 1.245 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1ccc(F)cc1 258404 OGYAEXJXCNPJOH-VIFPVBQESA-N 221.187 1.321 30 40 BDEB C[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1N(C)C 78895410 PBAZQYHMPWTVOE-WDEREUQCSA-N 235.331 1.089 30 40 BDEB CC(C)(C)OC(=O)NC(C)(C)/C(N)=N\O 48687010 YGXCDLSDDROMNS-UHFFFAOYSA-N 217.269 1.036 30 40 BDEB in-vitro C=CCOC(=O)[C@H](C)NC(=O)C1CCC1 66150446 BCNWXTHDJHEFDB-QMMMGPOBSA-N 211.261 1.020 30 40 BDEB CC(C)N1CCN(c2ccc(/C=N/O)cn2)CC1 72225605 OHCXSCXMKKRIKX-XNTDXEJSSA-N 248.330 1.420 30 40 BDEB CCc1nnc2sc(NN=C(C)C)nn12 216931415 DXQCSFZARXAPDB-UHFFFAOYSA-N 224.293 1.556 30 40 BDEB CC(C)=CC/N=C(\N)N1CCC(C)CC1 225619630 REBVERWXJXBZBW-UHFFFAOYSA-N 209.337 1.999 30 40 BDEB C#CC[C@H](OC(=O)C1=COCCO1)C(C)(C)C 97103253 GNSHRWZGXDGXLW-NSHDSACASA-N 238.283 1.856 30 40 BDEB N#CCCn1ccnc1[C@H](O)c1ccccc1 97375832 CXMGXRKWVVHHQW-GFCCVEGCSA-N 227.267 1.878 30 40 BDEB CN(C)/C=C/C(=O)c1cccc(NC=O)c1 34163210 QZTDUILAIJDPCH-VOTSOKGWSA-N 218.256 1.513 30 40 BDEB in-vitro COc1cc(Br)cc(C#N)c1N 34521406 LTAUXXMHNXMZJB-UHFFFAOYSA-N 227.061 1.912 30 40 BDEB Cn1ccc(NC(=O)C2(C#N)CCCC2)n1 32455322 QIHRUUYTXYDKJJ-UHFFFAOYSA-N 218.260 1.443 30 40 BDEB CCOC(=O)[C@@H](O)c1ccc(C#N)cc1 2525466 PQYLNKQCZFKVDE-JTQLQIEISA-N 205.213 1.155 30 40 BDEB C[C@@H](Cc1ccco1)NC(=O)CSCC#N 58379413 XSHIIMKMLALOBI-VIFPVBQESA-N 238.312 1.584 30 40 BDEB CCC[C@](C)(C#N)NC(=O)c1cc(C)on1 96009671 QJPHPEPZWOMVNI-LLVKDONJSA-N 221.260 1.795 30 40 BDEB N#CCCn1cnc2sccc2c1=O 7495023 SNAOOJMYNVLAGG-UHFFFAOYSA-N 205.242 1.372 30 40 BDEB N#Cc1cccc(CN2CC(n3cccn3)C2)c1 71879071 NRYBUEAUHOYNGB-UHFFFAOYSA-N 238.294 1.812 30 40 BDEB CSc1nc(O)c(C(=O)O)cc1C#N 8664888 DHWIFHCOMJIINQ-UHFFFAOYSA-N 210.214 1.079 30 40 BDEB in-vitro C=CCCOC(=O)[C@H](C)NC(=O)c1ccccc1 84098965 IKLCXKPENCMJPN-NSHDSACASA-N 247.294 1.924 30 40 BDEB CC1(C)OB(c2cc(F)ncc2O)OC1(C)C 307320281 UXYJVTCOIZSRLB-UHFFFAOYSA-N 239.055 1.226 30 40 BDEB Cc1ccc([S@](=O)CCCC#N)nc1 123426453 NRIHDIIAGIACDU-AWEZNQCLSA-N 208.286 1.801 30 40 BDEB COC(=O)[C@@H](C#N)C(=O)c1cccc(Cl)c1 137659541 SUOOBNFSYBNWBW-VIFPVBQESA-N 237.642 1.835 30 40 BDEB C#C[C@@H](C)OC(=O)c1sccc1C#N 98015916 CUWRSLZQRQMHNB-SSDOTTSWSA-N 205.238 1.798 30 40 BDEB c1ccc(CN2CC[C@@H](OC[C@H]3CO3)C2)cc1 242677105 SYSOBSUBLWSICT-KGLIPLIRSA-N 233.311 1.676 30 40 BDEB N#CCCn1nc(-c2ccccc2)oc1=O 60368622 WHRQRDPDQHSOTD-UHFFFAOYSA-N 215.212 1.417 30 40 BDEB C=C1CCCN(Cc2cn(C)nc2C)C1 667619412 HUKIGFADAFCLEQ-UHFFFAOYSA-N 205.305 1.881 30 40 BDEB C=CCCC(=O)N1CCn2nccc2C1 238838080 HERSYXNBIUZYNK-UHFFFAOYSA-N 205.261 1.192 30 40 BDEB CN(/N=C\C=C\c1ccccc1)C(=N)N 1559625162 KIPZDZZWCURESZ-AYPDRCFHSA-N 202.261 1.511 30 40 BDEB CCSc1nc(CC)c(C#N)c(=O)[nH]1 5238857 KDOBOGWVDFYXLF-UHFFFAOYSA-N 209.274 1.316 30 40 BDEB Cc1ccsc1/C=N/N=C1/NC(=O)CS1 6238776 BKPWNWHPDJZYKB-ONNFQVAWSA-N 239.325 1.609 30 40 BDEB C#CCNC(=O)c1cc(CC)c(C)s1 22761097 PXPFAQNLZCMNNS-UHFFFAOYSA-N 207.298 1.982 30 40 BDEB Cc1c(C(=O)CC#N)cccc1[N+](=O)[O-] 1857793998 PFLBXDGJCAROOV-UHFFFAOYSA-N 204.185 2.000 30 40 BDEB C[C@@H]1C=C[C@H](C2OCCO2)[C@H]2C(=O)C=CC(=O)[C@H]12 4769538 BWTNFOZRZJTJKI-PSJXJDHFSA-N 248.278 1.122 30 40 BDEB CC(=O)OS(=O)(=O)c1ccc(C)cc1 1605901 UOAJUPONZOXFNX-UHFFFAOYSA-N 214.242 1.247 30 40 BDEB in-vitro C#CCN(C)CCOc1ccc(OC)cc1 58087334 PJPHRSJBMYPDDH-UHFFFAOYSA-N 219.284 1.639 30 40 BDEB CC(C)=C[C@H]1[C@H](C(=O)/N=C2/N=C(O)CN2)C1(C)C 58191401 RESBPZBUARXFPS-WCBMZHEXSA-N 249.314 1.667 30 40 BDEB CC(C)C[C@@H](NC(=O)OC(C)(C)C)/C(N)=N/O 36379828 UCPNYPAFXVPPIK-MRVPVSSYSA-N 245.323 1.672 30 40 BDEB COC(=O)[C@H]1O[C@@]1(C)c1ccc(OC)cc1 59442314 PYJFQHLTTWFMBD-PWSUYJOCSA-N 222.240 1.482 30 40 BDEB Cc1cc(O)n(C2CCCC2)c(=O)c1C#N 11765540 JBFROGCJLLBTET-UHFFFAOYSA-N 218.256 1.849 30 40 BDEB CC(=O)N1CCc2cc(C[C@H](C)N)cc(C#N)c21 59073229 MCRFLQWSKTXBBS-VIFPVBQESA-N 243.310 1.357 30 40 BDEB CCOC(=O)C/C(O)=C/C(=O)CC(C)C 100939252 YFRJDDYQSLBFSE-POHAHGRESA-N 214.261 1.997 30 40 BDEB CCCNC(=O)COc1ccccc1C#N 3445247 YFRNEZLGSRNFCJ-UHFFFAOYSA-N 218.256 1.463 30 40 BDEB C[C@@H](C(=O)Nc1cccc(C#N)c1)n1cccn1 12904835 BNEKEEUXTWYQJV-JTQLQIEISA-N 240.266 1.954 30 40 BDEB CC(=O)OCC(=O)c1ccccc1C#N 308835406 WEUPCNWKWLIJSG-UHFFFAOYSA-N 203.197 1.304 30 40 BDEB N#Cc1ccc(F)cc1Cn1cnccc1=O 97014884 PTWJVINAOPHZSL-UHFFFAOYSA-N 229.214 1.302 30 40 BDEB C=C(C)CN(CC)c1ncnc2c1cnn2C 95948700 NOUFGBCMDAQZFQ-UHFFFAOYSA-N 231.303 1.766 30 40 BDEB C=CCNC(=O)c1ccc(NCC)nc1 75610782 VBVJFBXLKRCDIJ-UHFFFAOYSA-N 205.261 1.429 30 40 BDEB CC[C@@H](CC#N)OC(=O)c1ccnn1C 188015382 YHFFJKZOKLZDAD-QMMMGPOBSA-N 207.233 1.269 30 40 BDEB COC(=O)[C@@H]1O[C@]1(C)c1ccc(F)c(F)c1 84324141 YBQPGIINHVKEHK-GXSJLCMTSA-N 228.194 1.752 30 40 BDEB CCN1CCC[C@@H](Oc2nccnc2C#N)C1 96530033 UCLJYYIKMYYZMG-SNVBAGLBSA-N 232.287 1.211 30 40 BDEB C=CCCCn1ccnc1S(C)(=O)=O 75092322 VVYVUTKLDBTTJL-UHFFFAOYSA-N 214.290 1.253 30 40 BDEB C[C@@]12OC(=O)[C@@H](C#N)[C@@]1(C)[C@H]1C(=O)CCC[C@H]12 5813653 ORLVDTSQPRWNMF-PAMYDDKSSA-N 233.267 1.447 30 40 BDEB NC(N)=N/N=C\c1ccccc1Br 6097580 AVXKQDSMHJFZGZ-XGICHPGQSA-N 241.092 1.056 30 40 BDEB N#Cc1ccc(F)c(CN2CCC(O)CC2)c1 19504865 ANYRIYPVCUZLCS-UHFFFAOYSA-N 234.274 1.654 30 40 BDEB C=CCNC(=O)COc1cccc(CC)c1 30767617 GFWGHGVRERVPBZ-UHFFFAOYSA-N 219.284 1.930 30 40 BDEB C=CCNC(=O)[C@H](C)SC1=NCCS1 32774221 ILBSCHIRPOWOGF-ZETCQYMHSA-N 230.358 1.513 30 40 BDEB CC(=O)C(=Cc1ccc2c(c1)OCO2)C(C)=O 1387055 ZTUATTROAWGFAW-UHFFFAOYSA-N 232.235 1.977 30 40 BDEB Cn1cc(C(=O)Nc2ccc(CC#N)cc2)cn1 8127074 QSJFLBVBGIVVSV-UHFFFAOYSA-N 240.266 1.738 30 40 BDEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1NCc1ccco1 100964776 NSLUZWCCCMAJIH-MVOUSENKSA-N 220.272 1.998 30 40 BDEB C=CCOC[C@@H](O)CNCc1ccccc1 26896660 ZDKGSCYCZQJQKA-ZDUSSCGKSA-N 221.300 1.340 30 40 BDEB CC(C)OC(=O)COc1ccc(/C=N/O)cc1 16575505 JIQRFTAJSVHYRA-NTUHNPAUSA-N 237.255 1.825 30 40 BDEB COc1cccc(-c2n[nH]nc2C#N)c1OC 28876107 NSQUWOUGEKUVKL-UHFFFAOYSA-N 230.227 1.361 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2Cc1nnc(C)n1C 662081329 VRDXUWJGDSQXHT-TXEJJXNPSA-N 232.331 1.807 30 40 BDEB Cc1c(I)c(C#N)nn1C 72339207 CWPNLYCUEKSGOH-UHFFFAOYSA-N 247.039 1.205 30 40 BDEB COc1ccc(S(=O)(=O)OC)cc1OC 221365669 YJKIYNKBFMRUOQ-UHFFFAOYSA-N 232.257 1.039 30 40 BDEB CN(C)CCCNc1ccc([N+](=O)[O-])cc1C#N 9379445 JBACWSWDDBKERJ-UHFFFAOYSA-N 248.286 1.830 30 40 BDEB C=CCN(CC(=O)OC)Cc1cccs1 40466286 CGFYHNFAWVTOHO-UHFFFAOYSA-N 225.313 1.909 30 40 BDEB C#CC[C@@H](OC(=O)c1n[nH]c2c1CCC2)C1CC1 79024008 BGZLAQNAOVHUHH-GFCCVEGCSA-N 244.294 1.857 30 40 BDEB C=C(Cl)CN1CCC(C(=O)N(C)C)CC1 58283213 KZNWBKRNYUEQAR-UHFFFAOYSA-N 230.739 1.539 30 40 BDEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(N)=O)n1 5642786 CTFIOXOZXZMSTD-QMMMGPOBSA-N 235.312 1.536 30 40 BDEB N#Cc1ccc(OCCN2CCC(O)CC2)cc1 15306931 SZOCTBJNMJNHNL-UHFFFAOYSA-N 246.310 1.394 30 40 BDEB CCc1noc(CO/N=C(/N)c2ccccc2)n1 74285378 SJHDSAXPWBJERY-UHFFFAOYSA-N 246.270 1.469 30 40 BDEB N#C[C@@H]1CN(c2nc3ccccc3o2)CCO1 95950828 VSXDYHSUXIPEOH-SECBINFHSA-N 229.239 1.557 30 40 BDEB CCCCN/C(N)=N/C[C@@H](O)c1ccccc1 69841103 YLQDJOMDJLRLFY-GFCCVEGCSA-N 235.331 1.424 30 40 BDEB COc1ccc(F)c(NC(=O)[C@@H](C)C#N)c1 94855419 MBGKFDHNKKZDFY-ZETCQYMHSA-N 222.219 1.932 30 40 BDEB COC(=O)[C@H]1O[C@]12CCc1ccccc1C2 84324048 BPWPEIAFRGSHIN-YPMHNXCESA-N 218.252 1.486 30 40 BDEB CCc1ccc(C(=O)NC[C@@H]2CO2)cc1 95097057 KFHBHBWBMVHYSH-LLVKDONJSA-N 205.257 1.378 30 40 BDEB N#Cc1ccc(C(=O)N2CCCO2)cc1 97163153 XWCRCVYLQVAWBT-UHFFFAOYSA-N 202.213 1.336 30 40 BDEB Cn1c(N)cc(-c2ccc(F)cc2)c(C#N)c1=O 3336054 ABJREBLDBBCTRL-UHFFFAOYSA-N 243.241 1.645 30 40 BDEB N#Cc1ccc(C(=O)N2CC(C(F)F)C2)cc1 585391227 JRIAKJGGNRTVEW-UHFFFAOYSA-N 236.221 1.895 30 40 BDEB Cc1ccc(S(=O)(=O)N/N=C\C(C)C)cc1 16928492 XDBZTMINELTCCX-WQLSENKSSA-N 240.328 1.915 30 40 BDEB C/C(=N/NC(=N)N)c1ccc(Cl)cc1 17325054 NBHBAGUAKHKQAS-MLPAPPSSSA-N 210.668 1.547 30 40 BDEB CN(CCC#N)C(=O)Cc1ccc(F)cc1 6602992 KTGQPGUTRSJJST-UHFFFAOYSA-N 220.247 1.740 30 40 BDEB C#CCNC(=O)NCCc1ccccc1 32862607 KOAALFNOEYLHES-UHFFFAOYSA-N 202.257 1.162 30 40 BDEB N#Cc1ccc(CN2CCC[C@H]2CO)cc1 42432816 WAHSUEOQXAKWGX-ZDUSSCGKSA-N 216.284 1.515 30 40 BDEB O=C(NC1CCCCC1)N1CCC(=NO)CC1 19480426 FAHCQZISZXCQSG-UHFFFAOYSA-N 239.319 1.955 30 40 BDEB N#CCCCn1nc(-c2ccc(F)cc2)oc1=O 10423061 UZLSRKFLRGLRTJ-UHFFFAOYSA-N 247.229 1.946 30 40 BDEB N#Cc1ccc(=O)n(Cc2cccc(F)c2)c1 310398492 TXQTWFKIUXUWPG-UHFFFAOYSA-N 228.226 1.907 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H]2CC(=NO)[C@H]1C2 309023355 ZQIXMWXWKOMFIM-IONNQARKSA-N 226.276 1.846 30 40 BDEB CC1=C2C(=CC(C)(C)[C@@H]2O)C(=O)[C@@](C)(O)C12CC2 1618542 QVMDIQLUNODCTG-TZMCWYRMSA-N 248.322 1.744 30 40 BDEB biogenic C[C@@H]1CN(CCOc2ccc(C#N)cc2)CCO1 34652626 LGFCCPGKUSXTTG-GFCCVEGCSA-N 246.310 1.658 30 40 BDEB N#Cc1ccc(CNCC2CCNCC2)cc1 79439224 SMOBWRYKOORUPK-UHFFFAOYSA-N 229.327 1.647 30 40 BDEB C/C(O)=N/S(=O)(=O)c1cc(C)c(F)cc1F 96461320 FODXOMBUQORLCX-UHFFFAOYSA-N 249.238 1.938 30 40 BDEB CC[C@@H](C)/N=C(\N)NCCN1CCCC[C@@H]1C 69703277 JMEQWRBUZDSZMA-NEPJUHHUSA-N 240.395 1.564 30 40 BDEB CCOC(=O)/C(C#N)=N/Nc1cccc(C)c1 2038198 GRLXXLBSLUTTDE-RVDMUPIBSA-N 231.255 1.850 30 40 BDEB NC(N)=N/N=C(/c1cccs1)C1CC1 17003516 RRBHPXBBDPXLKJ-XYOKQWHBSA-N 208.290 1.136 30 40 BDEB Cc1c(/C=N/Nc2ccccc2)nc(O)[nH]c1=O 17420822 JLGUCMKZHSTXEL-NTUHNPAUSA-N 244.254 1.230 30 40 BDEB N#CCOc1ccc(NC(=O)C2CC2)cc1 18829527 MTXPRRSPRUMKOF-UHFFFAOYSA-N 216.240 1.937 30 40 BDEB CS/C(N)=N/S(=O)(=O)c1cccs1 5020747 NPMPAZFZCLYNJW-UHFFFAOYSA-N 236.343 1.115 30 40 BDEB CC(C)NC(=O)C(=O)Nc1ccccc1C#N 4583648 WDIUKOSFQJMRLJ-UHFFFAOYSA-N 231.255 1.021 30 40 BDEB CCOC(=O)[C@H](C#N)[C@H]1C(=O)Nc2ccccc21 392298 UEYHKBSBLUNTMT-KOLCDFICSA-N 244.250 1.425 30 40 BDEB CC(=O)C(=NNc1ccc(F)cc1)C(C)=O 137394 FQPYAQSDAZPUFN-UHFFFAOYSA-N 222.219 1.772 30 40 BDEB C#CCNC(=O)Cc1c(C)[nH]c2ccc(F)cc12 24566787 JOOYSQCGRJGXRD-UHFFFAOYSA-N 244.269 1.907 30 40 BDEB C=CCNc1nc(Cl)nc2c1cnn2C 1562335 ZKHIACFLMGTFTF-UHFFFAOYSA-N 223.667 1.615 30 40 BDEB C=CCNC(=O)c1ccccc1C(=O)O 1843193 FSYPTPBRANBXOO-UHFFFAOYSA-N 205.213 1.301 30 40 BDEB Nc1ccccc1OC(=O)C[n+]1ccccc1 4124289 QRVKDYMOOAGDGJ-UHFFFAOYSA-N 229.259 1.162 30 40 BDEB C#CCN(CC)S(=O)(=O)c1ccccc1C#N 57101280 JRANKASIZDIHRR-UHFFFAOYSA-N 248.307 1.202 30 40 BDEB CC1=CC(=O)/C(=C\NCc2ccco2)C(=O)O1 53944244 MUIADLUUMLMIME-JXMROGBWSA-N 233.223 1.283 30 40 BDEB C#CCNC(=O)COc1cccc(Cl)c1 12980024 VBFUXYMQJBHGKO-UHFFFAOYSA-N 223.659 1.468 30 40 BDEB COc1ccc([C@@H](C#N)CC(=O)O)cc1 4763899 FZDMDZGSRLDCCR-SECBINFHSA-N 205.213 1.777 30 40 BDEB C#CCN(CC)C[C@H](O)c1ccc(C)cc1 96435746 LVNWVYPBHDBORS-AWEZNQCLSA-N 217.312 1.984 30 40 BDEB N#CCN1CCCC[C@@H]1Cn1cccn1 71875231 UAODREXDMJLMFM-LLVKDONJSA-N 204.277 1.261 30 40 BDEB C/C(=N\NC(=S)N1CCCC1)c1ccccn1 17122347 KJWUMRFUJFIVGM-GXDHUFHOSA-N 248.355 1.776 30 40 BDEB C[C@H](C#N)OC(=O)C[C@H]1CSCCS1 89368644 DFZAVDAGXKLJAR-SFYZADRCSA-N 231.342 1.680 30 40 BDEB C=CCNC(=O)c1ccc2cnncc2c1 408975919 CSVNZWPFKZRPAD-UHFFFAOYSA-N 213.240 1.546 30 40 BDEB CCN(Cc1cccc(C#N)c1)C(=O)[C@H](C)N 79420920 WDNNRWBUIPCLAU-JTQLQIEISA-N 231.299 1.254 30 40 BDEB CC(C)(C)OC(=O)N1CC([C@H](F)C#N)C1 260064938 BKJVBCIHGRHYCX-MRVPVSSYSA-N 214.240 1.715 30 40 BDEB N#C[C@@]1(COCc2ccccc2)CNC(=O)C1 953066854 GKKVIQXIKJXUEN-CYBMUJFWSA-N 230.267 1.233 30 40 BDEB C#CCN[C@@H](C)[C@H]1COc2ccccc21 97374700 PWRWECHTDAPHKX-CMPLNLGQSA-N 201.269 1.774 30 40 BDEB C#CCNC(=O)Nc1ccccc1[N+](=O)[O-] 24234788 SEQOQCGOJWUQPZ-UHFFFAOYSA-N 219.200 1.350 30 40 BDEB in-vitro COc1ccc(N2C[C@H](C#N)CC2=O)cc1 11894328 HLVBLYFCSRZQJQ-VIFPVBQESA-N 216.240 1.572 30 40 BDEB Oc1ccccc1/C=N/n1cn[nH]c1=S 6226854 DTKBVQPVUMQAPN-VZUCSPMQSA-N 220.257 1.528 30 40 BDEB C=C1CCN([C@H](CC)C(=O)OCC)CC1 252479913 BPUGXLMOBPRMAJ-LLVKDONJSA-N 211.305 1.980 30 40 BDEB O=C(CS)Nc1ccc2c(c1)OCO2 111847 GNWPWAJGARIJTC-UHFFFAOYSA-N 211.242 1.284 30 40 BDEB C=C(C)CN1C(=O)[C@@H]2CC=C(C)C[C@H]2C1=O 100704584 ODEWQPHHSQBWEC-GHMZBOCLSA-N 219.284 1.904 30 40 BDEB Cc1cc(CNC(=O)c2cccc(C#N)c2)on1 44479632 APDQIUDTXDPEMH-UHFFFAOYSA-N 241.250 1.785 30 40 BDEB COC(=O)CS[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965141 GDBLDDLRTLLQRP-MIHRSLKNSA-N 229.301 1.521 30 40 BDEB N#Cc1ccsc1NC(=O)c1cnccn1 3495872 STTWSZWFUXNSRE-UHFFFAOYSA-N 230.252 1.662 30 40 BDEB C=C(C)CN/C(N)=N/Cc1nccs1 170907292 WGGRUOPJGYCSBV-UHFFFAOYSA-N 210.306 1.124 30 40 BDEB N#Cc1cc(C=O)ccc1N1CCOCC1 63110844 JVUYOFXNCCQJIU-UHFFFAOYSA-N 216.240 1.207 30 40 BDEB in-vitro CC(C)C/N=C(\N)Nc1ncccc1[N+](=O)[O-] 225240638 ZJSPFRAEGKBPMV-UHFFFAOYSA-N 237.263 1.372 30 40 BDEB CCSc1nc(N)c(C#N)c(OC)n1 223701532 KUULFXAPXFBJAY-UHFFFAOYSA-N 210.262 1.051 30 40 BDEB C#CCOc1c(C=O)cc([N+](=O)[O-])cc1OCC 225275766 XWMKWOBFEVAGCE-UHFFFAOYSA-N 249.222 1.818 30 40 BDEB CNC(=NCc1csc(C(C)C)n1)NC 97001554 DERZADYHOWGVPD-UHFFFAOYSA-N 226.349 1.561 30 40 BDEB C#CCn1ccn(C2CCCCC2)c(=O)c1=O 1888888032 GDUHWUHNOYXYSH-UHFFFAOYSA-N 232.283 1.148 30 40 BDEB CN(C)C[C@@H](C#N)[C@H](O)c1ccccc1 20283229 WCZVTQMRUOZDCR-VXGBXAGGSA-N 204.273 1.421 30 40 BDEB in-vitro CCN(CC(C)(C)O)c1ccc(C#N)cn1 72284387 YEDCBIMOYXQJGO-UHFFFAOYSA-N 219.288 1.550 30 40 BDEB C[C@H](c1ccc(C#N)cc1)N1CC[C@H](CO)C1 84651516 RDICQQJPNLRXAZ-YPMHNXCESA-N 230.311 1.933 30 40 BDEB C=CCNc1ncnc2c(C)nn(CC)c12 57280122 QHDZWKFFPCDXDX-UHFFFAOYSA-N 217.276 1.753 30 40 BDEB CNC1=C(N(C)N=O)C(=O)c2ccccc2C1=O 4786352 KPFKVNRMXOCRDN-UHFFFAOYSA-N 245.238 1.110 30 40 BDEB C#CCNC(=O)CN1CCc2sccc2[C@H]1C 7878996 IJSORYLPRLVUKU-SNVBAGLBSA-N 248.351 1.417 30 40 BDEB C[C@@H]1CN([C@@H](C#N)c2ccc(O)cc2)CCO1 41194346 YJEOMLNLYVWJAQ-MFKMUULPSA-N 232.283 1.678 30 40 BDEB C#CCNC(=O)c1ccc(N2CCC(C)=N2)cc1 45875001 HPEXGYPAAFUZDC-UHFFFAOYSA-N 241.294 1.636 30 40 BDEB C#C[C@@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OC 252509401 YMXKQAVCZFAQFM-PELKAZGASA-N 239.271 1.076 30 40 BDEB CC(C)C[C@@H](CO)N(C)c1cccc(C#N)n1 274773606 VAWHSBHATJWAQN-LBPRGKRZSA-N 233.315 1.796 30 40 BDEB C=CCN(CCO)C(=O)OC(C)(C)C 89661726 ORYSPYYKPOZHPF-UHFFFAOYSA-N 201.266 1.402 30 40 BDEB COC[C@H](NCC#N)c1ccc(F)c(F)c1 96492264 HKZFRXWLRQZKOD-NSHDSACASA-N 226.226 1.765 30 40 BDEB CCNC(=S)N/N=C/c1ccccc1C 5952622 KUDOJCMWHXYMTC-MDWZMJQESA-N 221.329 1.813 30 40 BDEB N#Cc1cccc(O[C@@H]2CCSC2)n1 585655271 ZRLYBTZBCAQYOK-SECBINFHSA-N 206.270 1.838 30 40 BDEB C=C1C(=O)O[C@@H]2[C@H]1CCC(=C)[C@H]1C[C@H](O)C(=C)[C@@H]12 5190796 XFVLNEYIZGZDHP-ZUWCUPBKSA-N 246.306 1.987 30 40 BDEB CCNc1nc(NCC)nc(ON=C(C)C)n1 27645 XEZOJPDHPHUCGT-UHFFFAOYSA-N 238.295 1.510 30 40 BDEB CC(=O)C(=Cc1ccc(O)cc1)C(C)=O 14894 GJUCUNOUBFJRNR-UHFFFAOYSA-N 204.225 1.954 30 40 BDEB N/C(=N\O)c1cccnc1Oc1ccccc1 19425927 GSVSUHTZMHNPNL-UHFFFAOYSA-N 229.239 1.968 30 40 BDEB in-vitro C[C@@H]1COCCN1CCOc1ccc(C#N)cc1 35237077 ODXGCQHHMPPWOP-GFCCVEGCSA-N 246.310 1.658 30 40 BDEB C=CCCn1c(C)nn(C(C)(C)C)c1=O 96009532 PMWUYIVBTKGHDS-UHFFFAOYSA-N 209.293 1.684 30 40 BDEB Cc1ccc(C(=O)O[C@@H](C)C#N)c(O)c1 5226303 TWNDNRBJVJABDB-QMMMGPOBSA-N 205.213 1.770 30 40 BDEB N[C@@]12CCC[C@@H](C1)C1=C(CCCC1=O)O2 68564680 RZAXOKMXMXHLMZ-QPUJVOFHSA-N 207.273 1.869 30 40 BDEB Cc1ccc(C)c2c1/C(=N/O)C(=O)N2C 46085224 YQIZPDHEQYUAQS-XFXZXTDPSA-N 204.229 1.458 30 40 BDEB C=CCN1C[C@@H]2CN(CC(C)C)C[C@@H]2C1=O 96244998 TXQAGDSXDXOSEU-RYUDHWBXSA-N 222.332 1.219 30 40 BDEB COC(=O)C(=O)[C@H](C#N)c1cccs1 12357225 DSTQAOALXQBPJB-ZCFIWIBFSA-N 209.226 1.097 30 40 BDEB N#C[C@@H](N)c1ccc(Br)cc1 12759637 LHCFHIRBHKYBFK-MRVPVSSYSA-N 211.062 1.972 30 40 BDEB in-vitro C=C(C)CN1C(=O)C2(OCCO2)c2ccccc21 62109 DUVZYINUTLCLMG-UHFFFAOYSA-N 245.278 1.809 30 40 BDEB biogenic N#CC(C#N)C(C#N)(C#N)[C@@H]1CCCC1=O 78773 HHEVNIQTDOUUNK-SECBINFHSA-N 212.212 1.053 30 40 BDEB N#Cc1ccc(OC[C@@H]2CCCCO2)nc1 19488909 URLNJZVUSFDBAA-NSHDSACASA-N 218.256 1.901 30 40 BDEB C[C@@H]1COCCN1Cc1ccc(C#N)cc1F 35237087 NCTFVNPQCUSXKN-SNVBAGLBSA-N 234.274 1.918 30 40 BDEB C=CCSc1nc2ccccc2c(=O)n1OC 2409655 KLDNHZKKRBZAOF-UHFFFAOYSA-N 248.307 1.733 30 40 BDEB CC(=O)N1CCc2c(sc(N)c2C#N)C1 11919929 ONWFDBVICXATKK-UHFFFAOYSA-N 221.285 1.107 30 40 BDEB in-vitro COc1cc(/C=N/O)ccc1OCC#N 13747064 PIVXXFZLYWOBOB-KPKJPENVSA-N 206.201 1.406 30 40 BDEB CCOC(=O)[C@H](C)N(C)Cc1ccc(C#N)cc1 67387002 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O/N=C(C(=N/O)\c1ccco1)/c1ccco1 100012846 RBOZTFPIXJBLPK-HWAYABPNSA-N 220.184 1.929 30 40 BDEB Cn1/c(=N/N=C/C(=O)O)sc2ccccc21 104099961 ZCLADCIJWYXODG-NRJUULOFSA-N 235.268 1.211 30 40 BDEB Cc1ccc(S(=O)(=O)[C@H]2CC2(C#N)C#N)cc1 217984084 GHLZKGLVOACWMK-NSHDSACASA-N 246.291 1.575 30 40 BDEB COc1cccc(-c2noc(N)c2C#N)c1OC 226099542 GUYOZDZBPVACIA-UHFFFAOYSA-N 245.238 1.813 30 40 BDEB O=C(NO)c1ccc(Br)cc1O 40564695 PODSXAMKHIADTI-UHFFFAOYSA-N 232.033 1.274 30 40 BDEB N#Cc1ccc(F)cc1Cn1ncsc1=O 97101560 RYFDJAOZVHFQAZ-UHFFFAOYSA-N 235.243 1.364 30 40 BDEB Fc1ccc([C@@H]([C@H]2CO2)n2cncn2)c(F)c1 95864936 HQPPOLDBCZNBEL-MNOVXSKESA-N 237.209 1.545 30 40 BDEB C#CCNC(=O)[C@@H]1CCCc2ccccc21 12881436 VPOWGQJGRRNCMM-CYBMUJFWSA-N 213.280 1.856 30 40 BDEB CNC(=S)N/N=C/c1ccccc1[N+](=O)[O-] 3307956 HDWYUWITXRUKAT-IZZDOVSWSA-N 238.272 1.023 30 40 BDEB CCn1nnnc1/N=C/c1ccccc1OC 5508784 ITZZGPGFSPTLHQ-XYOKQWHBSA-N 231.259 1.452 30 40 BDEB COc1ccc(OC)c([C@H](/C=N\O)OC)c1 17061559 SOOFYWAERRTYCE-ZWIPKHHJSA-N 225.244 1.851 30 40 BDEB C[C@H]1CN(C(=O)c2cccc(C#N)c2)C[C@@H](C)O1 19440346 PQZCPHNUCCNZMU-PHIMTYICSA-N 244.294 1.808 30 40 BDEB Cc1ccc(/C=N/N2CCN(C)CC2)cc1 8302456 CVXLVHYVAOQDLK-SDNWHVSQSA-N 217.316 1.576 30 40 BDEB CCCn1nnnc1/N=C/c1cccs1 6400420 QHTMRBAUOHLIMQ-JXMROGBWSA-N 221.289 1.895 30 40 BDEB N#CCOc1ccc2c(c1)CCC(=O)N2 19424621 OQUMCWBFLIMPDF-UHFFFAOYSA-N 202.213 1.474 30 40 BDEB COC(=O)c1c(C)c(C)nc(O)c1C#N 127733 IVONFPFDGUMHFV-UHFFFAOYSA-N 206.201 1.062 30 40 BDEB CCC[C@@H]1O[C@]1(CC)COC(=O)NC 1690651 XMPDSPRZQUTOJO-WCBMZHEXSA-N 201.266 1.690 30 40 BDEB C[C@@H](O)CNC(=O)Nc1ccc(C#N)cc1 35200058 YDSRVNATUXPRGX-MRVPVSSYSA-N 219.244 1.061 30 40 BDEB C#CCN(CC1CC1)c1ncc(Cl)cn1 96496720 JQWNTDOEHHCHID-UHFFFAOYSA-N 221.691 1.980 30 40 BDEB N#CCn1nc(-c2ccc(F)cc2)oc1=O 16277051 AKPZKRROEHFYNW-UHFFFAOYSA-N 219.175 1.166 30 40 BDEB N#CCCN1C[C@H](O)C[C@H]1C1CCCCC1 71907947 FEOBXTZNJHPOSB-OLZOCXBDSA-N 222.332 1.916 30 40 BDEB Cc1ccc(CN2CCN(CC#N)CC2)cc1F 92936509 OWVZPNBCFRXRSE-UHFFFAOYSA-N 247.317 1.775 30 40 BDEB c1ccc(CCN2CC[C@@H]3O[C@@H]3C2)cc1 118233887 VPVIXOOQCRNCHK-QWHCGFSZSA-N 203.285 1.702 30 40 BDEB N#CCC(=O)Nc1ccc(Br)cn1 34417325 KBCQWXXILZSNPD-UHFFFAOYSA-N 240.060 1.696 30 40 BDEB C[C@H](N)C(=O)N(Cc1ccc(C#N)cc1)C1CC1 79420583 ZTMZSKCKQLSZCU-JTQLQIEISA-N 243.310 1.396 30 40 BDEB N#C[C@@H](Cc1cc([N+](=O)[O-])ccc1F)C(=O)O 585656327 QZJYFUIZRSGDHR-SSDOTTSWSA-N 238.174 1.501 30 40 BDEB Cc1nnc(S)n1/N=C/c1ccco1 5410256 KOCYVBYFAVOGAN-WEVVVXLNSA-N 208.246 1.350 30 40 BDEB COC(=O)/C(C)=N\Nc1ccccc1N 16136660 BXSWBUUPGAPBIO-GHXNOFRVSA-N 207.233 1.230 30 40 BDEB NC/C(=N\O)c1ccc2ccccc2c1 5552722 YCIAVKKYOYVBMO-WYMLVPIESA-N 200.241 1.977 30 40 BDEB C#CCNC(=O)c1cc(Cl)c2c(c1)OCO2 22762058 UBWHUXHFKUHFEA-UHFFFAOYSA-N 237.642 1.432 30 40 BDEB N#CCn1cnc2c(oc3ccccc32)c1=O 5239648 VKCNNXAIMNRPSM-UHFFFAOYSA-N 225.207 1.666 30 40 BDEB NC(=O)c1cccc(/N=C/c2ccc[nH]2)c1 47175 QRXHEYDNJMWUJP-OVCLIPMQSA-N 213.240 1.864 30 40 BDEB Cc1c(CN[C@H](C)[C@@H]2CCCO2)cc(C#N)n1C 78912188 AXKURZMFAQQWGB-YGRLFVJLSA-N 247.342 1.862 30 40 BDEB C#CCN(Cc1n[nH]c(CC)n1)CC1CC1 97163455 FDZZHPACZWDTQA-UHFFFAOYSA-N 218.304 1.212 30 40 BDEB C=CCNC(=O)COC(=O)c1sccc1C 3315650 LKYXNGBGXFQUJP-UHFFFAOYSA-N 239.296 1.516 30 40 BDEB Cc1nc(S[C@@H](C)C(N)=O)c(C#N)c(C)c1C 5172494 RVGNNANOHBHLEJ-VIFPVBQESA-N 249.339 1.844 30 40 BDEB CN[C@H](C#N)Cc1ccc(OC)c(OC)c1 19890560 SGTNFUAYDJGNEP-JTQLQIEISA-N 220.272 1.358 30 40 BDEB C=CCN1CN(Cc2ccccc2)CNC1=S 20028224 LLVYTVGXPMVAMA-UHFFFAOYSA-N 247.367 1.780 30 40 BDEB N#Cc1cc([N+](=O)[O-])ccc1N1CC[C@H](O)C1 61707424 MVBVVGACDLZNCU-JTQLQIEISA-N 233.227 1.037 30 40 BDEB N/C(=N\O)c1cccc(OC(F)F)c1 36818578 RMFMBFBTRQQFIH-UHFFFAOYSA-N 202.160 1.383 30 40 BDEB CS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccccc1 218010181 XMJHQJYINOXKAY-VWYCJHECSA-N 221.281 1.337 30 40 BDEB C[C@H](N)C(=O)N(Cc1ccccc1C#N)C1CC1 79420335 DBQBXYUWXVSGOT-JTQLQIEISA-N 243.310 1.396 30 40 BDEB O/N=C/c1ccc(N2CCCCC2)nc1 72225443 MNRDYDVJXJBGNO-UKTHLTGXSA-N 205.261 1.880 30 40 BDEB N#C[C@H](CN1CCCC1)[C@@H](O)c1ccccc1 48252165 OZRKCVSFDSKHPT-KGLIPLIRSA-N 230.311 1.956 30 40 BDEB C=CCC[C@H](O)CN1CCC[C@H]1C(C)(C)O 230175553 ZQPBUUQXJBQKMX-RYUDHWBXSA-N 227.348 1.549 30 40 BDEB COCCN(CCC#N)C(=O)Nc1cccnc1 96455639 PBJOHRGKQGJUOA-UHFFFAOYSA-N 248.286 1.476 30 40 BDEB N#Cc1cc(Br)cn2ccnc12 89202598 IORIAOWGDKQIBF-UHFFFAOYSA-N 222.045 1.968 30 40 BDEB CN(C)c1ccc(/C=N/c2nnc(N)[nH]2)cc1 12320986 XBCYKLMMSHDKHA-NTUHNPAUSA-N 230.275 1.204 30 40 BDEB CC1=C([C@H]2CO2)C(=O)c2ccccc2C1=O 1587481 WTQASDUMQGOLDV-SNVBAGLBSA-N 214.220 1.781 30 40 BDEB CCCCOCCOCCOC(=O)CC#N 1696999 PMLHVPLIJNMPDE-UHFFFAOYSA-N 229.276 1.277 30 40 BDEB COC(=O)/C(O)=C/C(=O)c1cccc(OC)c1 100200476 WFRNDYIGMUDMQM-XFFZJAGNSA-N 236.223 1.493 30 40 BDEB NC(=S)N/N=C1\CCC[C@H]1c1ccccn1 12524490 OBYIXFFOUJKPGI-NGHKRQAXSA-N 234.328 1.538 30 40 BDEB Cc1cc(C)n2nc(SCC#N)nc2n1 2492336 ZERIWLWBHINHSB-UHFFFAOYSA-N 219.273 1.357 30 40 BDEB CC(C)(C)OC1=C(OC(C)(C)C)[C@@H](O)C1=O 38524743 BLYKNWIJVHOPRO-ZETCQYMHSA-N 228.288 1.772 30 40 BDEB CC(=O)CSCC(=O)N[C@](C)(C#N)C1CC1 81273415 OYIJKNAFRMJHDZ-LLVKDONJSA-N 240.328 1.117 30 40 BDEB O=C(C1=C2NCCN2C(=O)C1)c1ccc(F)cc1 62710932 NPSBTXVGYPRIAY-UHFFFAOYSA-N 246.241 1.056 30 40 BDEB C#CCN1C(=O)S/C(=C/c2ccoc2)C1=O 409058860 UGHNSOZCLYBGFN-RMKNXTFCSA-N 233.248 1.949 30 40 BDEB C/C(=N\O)c1cnnc(-c2ccccc2)n1 36420857 YEQOLPPUFACIIE-OVCLIPMQSA-N 214.228 1.737 30 40 BDEB Cn1cc(C(=O)/C=C/c2cccnc2)cn1 49151439 JBNQWUIRLCHICE-SNAWJCMRSA-N 213.240 1.711 30 40 BDEB NC(N)=Nc1ccccc1C(F)(F)F 52091855 IXZXFWYQKMZGJR-UHFFFAOYSA-N 203.167 1.610 30 40 BDEB C[C@@H](Sc1cccc(C#N)c1)C(N)=O 89369162 DVXYICPGVZCMRJ-SSDOTTSWSA-N 206.270 1.524 30 40 BDEB C[C@]12OC(=O)[C@@H](C#N)[C@@]1(C)[C@H]1C(=O)CCC[C@H]12 5813652 ORLVDTSQPRWNMF-QLSGDXETSA-N 233.267 1.447 30 40 BDEB CC1=[N+](CC(N)=O)c2ccccc2C1(C)C 5416681 ITAHPABWTVHFEV-UHFFFAOYSA-O 217.292 1.568 30 40 BDEB N#C[C@@H](c1nc2ccc([N+](=O)[O-])cc2[nH]1)[N+](=O)[O-] 5626294 RXLLJIZGDHMBDH-QMMMGPOBSA-N 247.170 1.312 30 40 BDEB Cc1ccc(/C=N/N=C2\NC(=O)CS2)s1 12341795 ZAGQQCYYJRJTBK-ONNFQVAWSA-N 239.325 1.609 30 40 BDEB N#CC(C#N)/N=N\c1ccccc1C(=O)O 17285678 FDCSZMOHOIBWGW-YPKPFQOOSA-N 214.184 1.884 30 40 BDEB CN(CC(=O)NCCC#N)C1CCCCCC1 29167152 KXWGIZDALSBNCQ-UHFFFAOYSA-N 237.347 1.671 30 40 BDEB CN1[C@H]2CC[C@H]1CC(Nc1cccnc1C#N)C2 295928561 HAGGIRCCCABOKP-RYUDHWBXSA-N 242.326 1.990 30 40 BDEB CC(=O)Oc1ccc(NC(=O)CC#N)cc1 43860 MWMKLLUQPHNUQI-UHFFFAOYSA-N 218.212 1.464 30 40 BDEB CCOC(=O)C/C(C)=N\N=C(\C)C(=O)OCC 4990926 IOPAMVYOFPGPCZ-JMVBYTIWSA-N 242.275 1.340 30 40 BDEB C=CCNC(=O)CN(CC(C)C)C1CC1 45751487 PFACCLOQRIWJAL-UHFFFAOYSA-N 210.321 1.409 30 40 BDEB N#Cc1cnn(-c2ccc3ccccc3n2)c1N 11851258 LVNVAPAONJOMCX-UHFFFAOYSA-N 235.250 1.874 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1ccccc1Cl 100947324 VABLOMCQMPAAPU-MRVPVSSYSA-N 237.642 1.835 30 40 BDEB COc1cccc(-c2ccc(C#N)c(=O)[nH]2)c1 13597527 XTPHTAULHCTSQU-UHFFFAOYSA-N 226.235 1.922 30 40 BDEB O=S1(=O)CC[C@H](/N=C/c2cccs2)C1 6495535 BLBFKMSHSTVGCK-QMEHYBMDSA-N 229.326 1.354 30 40 BDEB CC(=O)c1ccc[n+](CC(=O)C(C)(C)C)c1 4655527 JBVUGGXVUODMDR-UHFFFAOYSA-N 220.292 1.792 30 40 BDEB C=C(Cl)CN1C[C@@H](C)O[C@@H](C(=O)OC)C1 89496873 NESJBLWETUPOSI-RKDXNWHRSA-N 233.695 1.001 30 40 BDEB C=CCNC(=O)NC[C@@](C)(O)c1ccccc1 70962447 PFMDSXHLBQBZRC-CYBMUJFWSA-N 234.299 1.379 30 40 BDEB CCOC(=O)[C@@H](C#N)[C@H]1CCCCC1=O 38283807 WGMZNOGLEGTNEA-BDAKNGLRSA-N 209.245 1.449 30 40 BDEB C#CCOc1c(C=O)cc(OC)cc1[N+](=O)[O-] 225274131 SDQUBHOEEKKYRF-UHFFFAOYSA-N 235.195 1.428 30 40 BDEB CNS(=O)(=O)c1cc(C#N)ccc1Cl 87780438 YJBCWDYXQHNIKJ-UHFFFAOYSA-N 230.676 1.120 30 40 BDEB c1ccc(CCN2CC[C@H]3O[C@H]3C2)cc1 242688424 VPVIXOOQCRNCHK-OLZOCXBDSA-N 203.285 1.702 30 40 BDEB C#CCNC(=O)[C@H](C)Nc1ccc2c(c1)CCO2 28344744 HANCTYIZPPRTAN-JTQLQIEISA-N 244.294 1.171 30 40 BDEB C/C(=N\O)c1ccc(NS(C)(=O)=O)cc1 198184 KMCJFKOUJJEHMP-JXMROGBWSA-N 228.273 1.256 30 40 BDEB in-vitro C#CCN(C)Cc1cc(OC)c(OC)c(OC)c1 1605430 FXMAOWHLQCZHFM-UHFFFAOYSA-N 249.310 1.777 30 40 BDEB N#CCn1ccc2ccc(C(=O)O)cc21 2541454 HOZVCQVCRNSXNF-UHFFFAOYSA-N 200.197 1.863 30 40 BDEB O=C1CSC(=S)N1/N=C/c1ccccn1 6886250 ZOLVHGQMKNBUSS-VZUCSPMQSA-N 237.309 1.276 30 40 BDEB C[C@H](Cn1cccn1)NCc1cccc(C#N)c1 35259044 JXXLGBBGPICQPL-GFCCVEGCSA-N 240.310 1.933 30 40 BDEB O=C1C/C(=N/O)C[C@H]2c3ccccc3CCN12 5517523 CYEPMOFLBDSXGL-LQELWAHVSA-N 230.267 1.736 30 40 BDEB C/C(=N\O)c1ccc(S(=O)(=O)N(C)C)cc1 4801716 DZZBFGKTHVZPBT-DHZHZOJOSA-N 242.300 1.135 30 40 BDEB CC1=NOC(=O)/C1=N\Nc1cccnc1Cl 18192394 HMAWNYXVDLJMPG-QPEQYQDCSA-N 238.634 1.436 30 40 BDEB Cn1ncnc1/N=C(\O)[C@H]1COc2ccccc21 95417348 JBCLNXALDJNHAB-VIFPVBQESA-N 244.254 1.579 30 40 BDEB C#CCNc1nc(Cl)ccc1C(=O)O 71025894 IWSPUHBBGZZLQI-UHFFFAOYSA-N 210.620 1.478 30 40 BDEB N/C(=N\O)c1ccc(Oc2ccccc2)nc1 19429636 DRHFGQZCZOCBFO-UHFFFAOYSA-N 229.239 1.968 30 40 BDEB in-vitro CCOC(=O)c1cccc(NCC#N)c1 48623258 RDUVXIICOVCUST-UHFFFAOYSA-N 204.229 1.799 30 40 BDEB C=CCNC(=O)CNCc1ccccc1F 58145769 QNOZWXMTEFJCIQ-UHFFFAOYSA-N 222.263 1.218 30 40 BDEB COc1cccc(OC[C@H]2CO[S@@](=O)O2)c1 4954166 NUVIMQQWEGHXKX-QFYYESIMSA-N 244.268 1.068 30 40 BDEB CN1CCN(/N=C/C2CCCCC2)CC1 6452212 LUHYHUWKKCYFBX-ACCUITESSA-N 209.337 1.800 30 40 BDEB CCOC(=O)c1cc(C#N)c(C)nc1O 66324203 IOFDGVXYARBFOQ-UHFFFAOYSA-N 206.201 1.144 30 40 BDEB in-vitro CCCN1CCC(N(C)CCC#N)CC1 71892985 OXJNDVYKIGUDDR-UHFFFAOYSA-N 209.337 1.706 30 40 BDEB CCN1CCOC1=C1C(=O)CC(C)CC1=O 20800853 WXFWSWZSQBWJBV-UHFFFAOYSA-N 223.272 1.118 30 40 BDEB C/N=C(\NC)NCC1(c2ccccc2F)CC1 77887751 HFTUGZYHRYTBBL-UHFFFAOYSA-N 235.306 1.652 30 40 BDEB N#CCC(=O)c1cccc(Br)n1 44563819 KJYCVCNIFPOYLQ-UHFFFAOYSA-N 225.045 1.940 30 40 BDEB in-vitro C/C(=N/OCc1cccc(C)c1)C(=O)O 96525466 QOXPLDFVZQXERY-XFXZXTDPSA-N 207.229 1.972 30 40 BDEB C=C(C[n+]1ccc(N(C)C)cc1)[n+]1ccccc1 5342443 VWYRAUQFDSUCKT-UHFFFAOYSA-N 241.338 1.499 30 40 BDEB Cc1ccccc1-c1ccc(=O)n(CC#N)n1 5409809 SEKKWRITGCSNKB-UHFFFAOYSA-N 225.251 1.742 30 40 BDEB CC(C)(C)O[C@H](O[C@]1(C)COC1=O)[C@]1(C)CO1 5665329 FMZSUZDFSWOGEV-JLLWLGSASA-N 244.287 1.249 30 40 BDEB C=C(C)CNC(=S)n1c([N+](=O)[O-])cnc1C 16363360 XQFSZXHVCPTRPC-UHFFFAOYSA-N 240.288 1.398 30 40 BDEB N#CC1CCN(c2ncccc2[N+](=O)[O-])CC1 19735238 UEXODVNTPRVAEL-UHFFFAOYSA-N 232.243 1.730 30 40 BDEB CC(=O)Oc1ccc(/C=N/N(C)C)cc1 1562660 OPDZKWLXOQYHHX-XYOKQWHBSA-N 206.245 1.507 30 40 BDEB C=C(C)CNC(=S)Nc1ccc(OC)nc1 6333600 NSIPXZULIXVYNP-UHFFFAOYSA-N 237.328 1.953 30 40 BDEB C=CC[N+]1(CC=C)C[C@H](C)[C@@H](O)C[C@H]1C 13763792 HXYOEAIXJQKOJY-XQQFMLRXSA-N 210.341 1.964 30 40 BDEB CCOC(=O)C(C#N)(CCC#N)CCC#N 1712447 HHNLPWRXLZITCI-UHFFFAOYSA-N 219.244 1.667 30 40 BDEB C=C(C)CN1CCC(C(=O)N(C)C)CC1 58283243 CAPMXLDLKOGZMF-UHFFFAOYSA-N 210.321 1.363 30 40 BDEB N#CCN1CCC(C(=O)NCc2ccco2)CC1 58363632 RLHWXUMNDJVDQO-UHFFFAOYSA-N 247.298 1.131 30 40 BDEB COc1ccc(C(=O)/C=C(\O)C(=O)O)c(C)c1 106679702 JVRMNXGSMKVROP-WDZFZDKYSA-N 236.223 1.713 30 40 BDEB C[C@H]1CN(C2=CC(=O)CCC2)C[C@H](C)O1 5525512 UWKQTBRFDQZZRN-UWVGGRQHSA-N 209.289 1.733 30 40 BDEB Cc1cc(C#N)cc(C)c1OC[C@@H]1CO1 83843276 ZXSJESYSFAHYOK-NSHDSACASA-N 203.241 1.953 30 40 BDEB COCCn1c(C#N)cc(N)c1Br 225889722 YXKBFYHFSSGLIJ-UHFFFAOYSA-N 244.092 1.351 30 40 BDEB C/N=C(/NCCCCC#N)N1CCCC1 225542677 WWWGNRDIWWZBCA-UHFFFAOYSA-N 208.309 1.351 30 40 BDEB COC1(OC)CC(C#N)(c2ccco2)C1 96509125 BUPBEWAYQSQMHR-UHFFFAOYSA-N 207.229 1.824 30 40 BDEB Cc1nnc(SCc2ccccc2C#N)n1N 5221744 QCNFXNUWZUCFQW-UHFFFAOYSA-N 245.311 1.464 30 40 BDEB N#C[C@@H](C1CCCCC1)N1CCNCC1 19273862 FDMCVWUBMGJXKD-LBPRGKRZSA-N 207.321 1.364 30 40 BDEB CCOc1cccc(COS(C)(=O)=O)c1 161774152 DVMPOJJLFRXBBR-UHFFFAOYSA-N 230.285 1.562 30 40 BDEB CCOCCC(=O)NC1(C#N)CCSCC1 95440105 WQQGPPHEGXKMHO-UHFFFAOYSA-N 242.344 1.319 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H](CO)C[C@@H](C#N)C1 1857794260 PFLWCKNZCMFMGY-UWVGGRQHSA-N 240.303 1.375 30 40 BDEB Cc1ccc(C#N)c(N2CCC[C@H](C(=O)O)C2)n1 43395250 TXYIAPGHRVSOLZ-NSHDSACASA-N 245.282 1.563 30 40 BDEB in-vitro O/N=C1/C[C@H]2[C@H]3C[C@H]4[C@@H](/C(=N\O)C[C@H]24)[C@@H]13 101314208 JWHDYBQMUQNNIA-QRLPVAAJSA-N 206.245 1.569 30 40 BDEB COc1ccc(/N=N\[C@H](C#N)C(N)=O)cc1 100405393 QUCGQRBUSSFDHR-WMUVVQJISA-N 218.216 1.156 30 40 BDEB C/N=C(/NCc1ccccc1)NC(C)C 72283256 MJZLBHXCYOJCKQ-UHFFFAOYSA-N 205.305 1.760 30 40 BDEB Oc1nncc(N/N=C/c2ccccn2)c1Cl 9013062 GAGAXYOOWXHGJU-WLRTZDKTSA-N 249.661 1.677 30 40 BDEB C[C@H](Oc1ccccc1/C=N/O)C1=NCCN1 40430961 JDVBCCBWSXJBJH-HVIDBACLSA-N 233.271 1.264 30 40 BDEB Cc1cc(F)ccc1-n1ncc(C#N)c1N 82650933 CMNVHFFKPLAZKU-UHFFFAOYSA-N 216.219 1.774 30 40 BDEB COCCn1nc(C2CCCC2)c(C#N)c1N 225837699 IIDUHAFNKNLJNG-UHFFFAOYSA-N 234.303 1.641 30 40 BDEB N#Cc1c(F)cccc1N1CCC[C@@H](O)C1 49402088 DEWUAUBBZAYPOB-SECBINFHSA-N 220.247 1.658 30 40 BDEB C=CCCSc1n[nH]c(=O)n1CC=C 84638114 OHQFLQAVYZJJHY-UHFFFAOYSA-N 211.290 1.426 30 40 BDEB CC(C)(C)O[C@@H](O[C@@]1(C)COC1=O)[C@]1(C)CO1 5665326 FMZSUZDFSWOGEV-DLOVCJGASA-N 244.287 1.249 30 40 BDEB Clc1ccccc1/C=N/n1cncn1 16449500 GXMOCRBMBNUNGJ-LFYBBSHMSA-N 206.636 1.814 30 40 BDEB COc1ccccc1[C@H](C#N)N1CCO[C@@H](C)C1 41097130 WYTIIKVHAWXCFW-AAEUAGOBSA-N 246.310 1.981 30 40 BDEB CN1CC(=O)N(O)[C@]1(C)c1ccc(Cl)cc1 1707075 OTKWXRSRZNGQDC-LLVKDONJSA-N 240.690 1.676 30 40 BDEB Cn1nc(C(F)(F)F)c(/C=N/O)c1Cl 1391139 DLPHSMVZPMWKEM-BIIKFXOESA-N 227.573 1.900 30 40 BDEB N#CCCCCN1C(=O)c2ccccc2C1=O 1566894 FDCZUDLRWMQRDZ-UHFFFAOYSA-N 228.251 1.976 30 40 BDEB C#CCNC(=O)[C@H]1C[C@H]1c1ccc(F)cc1 26260568 MSFRFVKQFYTTRH-RYUDHWBXSA-N 217.243 1.679 30 40 BDEB C=C(C)CN(CC)C(=O)C1CCOCC1 58405841 TWFWXQNAMOZETD-UHFFFAOYSA-N 211.305 1.838 30 40 BDEB C#CCNC(=O)c1cccc(C)c1[N+](=O)[O-] 12751017 DRHOAGZTVJXJNS-UHFFFAOYSA-N 218.212 1.266 30 40 BDEB CON(C)C(=O)[C@@H](C)Oc1cccc(C#N)c1 49222469 IEQSLXUHQJQDDJ-SECBINFHSA-N 234.255 1.345 30 40 BDEB N#Cc1c(=S)[nH]c(=O)n2ccccc12 8133017 ZBPVOKSLLMPBSN-UHFFFAOYSA-N 203.226 1.229 30 40 BDEB C=C(C)CSCC(=O)NC1CCOCC1 89914069 DJCJJMFZIGWFCZ-UHFFFAOYSA-N 229.345 1.591 30 40 BDEB Cn1nc(C(F)(F)F)c(C#N)c1C#N 217739550 UBKRGCVXICOOIT-UHFFFAOYSA-N 200.123 1.182 30 40 BDEB Cn1nc(-c2ccc(N)cc2)cc1CC#N 72226119 FNPRTTVKGULJCY-UHFFFAOYSA-N 212.256 1.735 30 40 BDEB Cc1sc(C(=O)N2CCCC2)c(N)c1C#N 70451397 XQFLKQPMEODWKE-UHFFFAOYSA-N 235.312 1.746 30 40 BDEB C#CCOc1c(C#N)cc([N+](=O)[O-])cc1OCC 225291634 VMHLDVFBWFFEQD-UHFFFAOYSA-N 246.222 1.877 30 40 BDEB C[C@H](CO)N(CC#N)Cc1ccccc1 96441569 GXTFJOFLDQZXFV-LLVKDONJSA-N 204.273 1.393 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](OC[C@H]2CO2)C1 95095878 WCGLOBUMPCMWAO-UWVGGRQHSA-N 243.303 1.411 30 40 BDEB N#C[C@H](Cc1cc(F)cc(F)c1)C(=O)O 585656298 ADSURIWBAMIKNE-ZETCQYMHSA-N 211.167 1.732 30 40 BDEB CC#CCCNC(=O)c1cnc(CC)s1 95467365 HQEWWZDOOPHQCH-UHFFFAOYSA-N 222.313 1.849 30 40 BDEB C[C@@H]1CN(C)[C@H](C)C/C1=N/CCCN(C)C 13773705 WXBSYPBNTYUKFU-RHVHMXCLSA-N 225.380 1.739 30 40 BDEB O=C1Oc2ccccc2C(=O)[C@@H]1[S+]1CCCC1 16940550 PMXWICUTMKWDDX-LBPRGKRZSA-N 249.311 1.569 30 40 BDEB N#CC1(C#N)[C@H](c2ccc(Cl)cc2)[C@H]1C(N)=O 51388 JYQNCAXINRLPRS-ZJUUUORDSA-N 245.669 1.572 30 40 BDEB C#CCSc1nc(=O)n2cccc(C)c2n1 4503984 IZKVLJMLQNPRDD-UHFFFAOYSA-N 231.280 1.123 30 40 BDEB C=CCOCC/N=C/c1cnn(C)c1C 2261992 LYXMVXVGGFPBHT-XYOKQWHBSA-N 207.277 1.350 30 40 BDEB C[C@H](CN(C)c1cccc(F)c1C#N)C(=O)O 93396140 GDSNYRRYGULDJU-MRVPVSSYSA-N 236.246 1.854 30 40 BDEB C=CCNC(=O)c1ccc(NC)c([N+](=O)[O-])c1 8308048 JDQAQUWUPGBVKQ-UHFFFAOYSA-N 235.243 1.552 30 40 BDEB COc1cccc(/C=N/O)c1OC(C)=O 216770896 UYXYFOXLBYLUMQ-IZZDOVSWSA-N 209.201 1.429 30 40 BDEB CCOc1cc(C#N)cc(N)c1OCC 83153962 UONORYLUNXJBFW-UHFFFAOYSA-N 206.245 1.938 30 40 BDEB CC(C)(C)/N=C(\N)Nc1ncccc1[N+](=O)[O-] 225240007 HHDXEYYYQCCKEF-UHFFFAOYSA-N 237.263 1.515 30 40 BDEB CN(C)/C=C/C(=O)c1cnc2ccccc2n1 16163013 OIJUZNXVZIUZRT-BQYQJAHWSA-N 227.267 1.888 30 40 BDEB N#CCN(CC#N)C(=O)Cc1cccs1 373065 OTBZKCOQSSYIBD-UHFFFAOYSA-N 219.269 1.166 30 40 BDEB N#CCCN[C@@H](Cc1ccccc1)C(=O)O 3046075 RDEPSYXOVXRWGR-NSHDSACASA-N 218.256 1.186 30 40 BDEB Cc1ccc(N2CCOS(=O)OCC2)cc1 1607682 PIWOXOBBTOVDPR-UHFFFAOYSA-N 241.312 1.427 30 40 BDEB N#CCCC(CCC#N)(CCC#N)NO 1857353 BXCBJARXKZYQAU-UHFFFAOYSA-N 206.249 1.615 30 40 BDEB C=CCNC(=O)c1ccc([N+](=O)[O-])c(C)c1 2088236 CEFMIFGSSUQHHB-UHFFFAOYSA-N 220.228 1.819 30 40 BDEB C#CCNC(=O)c1cncc(Br)c1 12977754 YOIJUOHSNSXFNK-UHFFFAOYSA-N 239.072 1.207 30 40 BDEB COc1cc(/C(N)=N/O)ccc1OC(C)C 21954021 SISBFPOHNRLMLO-UHFFFAOYSA-N 224.260 1.577 30 40 BDEB N#Cc1c(CSC(=N)N)cn2ccccc12 83588866 LUZVQUNFFMPVQW-UHFFFAOYSA-N 230.296 1.938 30 40 BDEB C#CCNC(=O)N1CCC[C@H]2CCC[C@@H]21 80587261 FQNXYCHYFIODAC-MNOVXSKESA-N 206.289 1.594 30 40 BDEB CCCn1c(C#N)cc(N)c1N1CCCC1 225864443 CFCMXQJBLYERND-UHFFFAOYSA-N 218.304 1.952 30 40 BDEB C#CC[C@](C)(O)c1ccc(OC)c(OC)c1 575447631 SMPJBKXFVNOOFR-ZDUSSCGKSA-N 220.268 1.935 30 40 BDEB CCCCCCCN1CCS(=O)(=O)CC1 1557384 FIXHDPSCDITIPK-UHFFFAOYSA-N 233.377 1.687 30 40 BDEB C=CCC1([C@H](C)/C=C/C)C(=O)NC(=O)NC1=O 1714787 GLTRRADIYYHNNJ-YZCDNWJKSA-N 236.271 1.127 30 40 BDEB CN(C[C@]1(C)CO1)C(=O)OC(C)(C)C 42331939 RDLRAUVSOUNKAA-SNVBAGLBSA-N 201.266 1.642 30 40 BDEB C/C(=N\c1cc(C)n[nH]1)[C@@H]1CCOC1=O 100919851 JAPVQIZRYDYWMZ-LBTPYSACSA-N 207.233 1.374 30 40 BDEB COS(=O)(=O)[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C 4786942 TWBPWUDAISZTLC-XLDPMVHQSA-N 246.328 1.356 30 40 BDEB CC(C)NC(=O)[C@@H](C)Oc1ccc(C#N)cc1 12868825 HIEYBYUIQPMWJT-SNVBAGLBSA-N 232.283 1.850 30 40 BDEB Cc1cnc(C(=O)N(CC#N)C(C)C)cn1 96467137 HYQNBKBOHJLKOY-UHFFFAOYSA-N 218.260 1.159 30 40 BDEB C/C(Cc1c[nH]c2ccccc12)=N\NC(N)=S 4946028 QUVIOTRZCDNMFN-OVCLIPMQSA-N 246.339 1.920 30 40 BDEB C=CCc1ccc(OC2CNC2)c(OC)c1 42769682 ATDWYPRWWHGARF-UHFFFAOYSA-N 219.284 1.774 30 40 BDEB N#Cc1ncn(CCOCC2CC2)c1C#N 195565558 NHXLEYRQOSWFHB-UHFFFAOYSA-N 216.244 1.053 30 40 BDEB C=CCOC(=O)/C=C\C(=O)OCCCC 101712416 DIGXOCVEAAIPAN-SREVYHEPSA-N 212.245 1.615 30 40 BDEB CNC(=O)Oc1cccc(/N=C\N(C)C)c1 100112381 RMFNNCGOSPBBAD-JYRVWZFOSA-N 221.260 1.626 30 40 BDEB C=C1C(C)(C)[C@]2(C(=O)O)CC[C@]1(C(N)=O)C2 100747124 UEWSBSSBTWURBG-NWDGAFQWSA-N 223.272 1.309 30 40 BDEB C#CCOC(=O)c1ccc(N2CCNC2=O)cc1 49005658 SIWSFBYLGSSZIM-UHFFFAOYSA-N 244.250 1.006 30 40 BDEB C=CCNC(=O)[C@H](C)SCc1ccn(C)n1 95939265 UEZWXGJMNBZTDP-VIFPVBQESA-N 239.344 1.344 30 40 BDEB COc1cc(CN=C(N(C)C)N(C)C)ccc1C 95948343 YNKSBJAQSDDKCH-UHFFFAOYSA-N 249.358 1.983 30 40 BDEB N#CCc1nc(-c2ccc3c(c2)OCO3)no1 8733316 CFNWRKAXKRJKSM-UHFFFAOYSA-N 229.195 1.531 30 40 BDEB C[C@@H]1CN(Cc2ccccc2)CCN1CC#N 76803055 CURZHJBQZBFQGZ-CYBMUJFWSA-N 229.327 1.716 30 40 BDEB C=C[C@@H](C)OC(=O)c1ccc(C(N)=O)cc1 187528358 PLZXBRSERLJOTC-MRVPVSSYSA-N 219.240 1.517 30 40 BDEB N#Cc1cc2c(F)cc(F)cc2oc1=O 75882813 ATTIKSCWPNOXJJ-UHFFFAOYSA-N 207.135 1.943 30 40 BDEB CCN(CC)/C(N)=N/CCc1ccccc1 225544462 OOAQLSWPUBRMDU-UHFFFAOYSA-N 219.332 1.886 30 40 BDEB C#CCN[C@H](C)[C@H]1COc2ccccc21 97374702 PWRWECHTDAPHKX-ZYHUDNBSSA-N 201.269 1.774 30 40 BDEB C#CCNCc1ccc(C(=O)OC)cc1 19875527 SSCXPSFZIIOKQZ-UHFFFAOYSA-N 203.241 1.196 30 40 BDEB in-vitro COc1ccccc1N/N=C1/C(=O)N(C)N=C1C 101389354 SQFUPOLTYXONGI-SDNWHVSQSA-N 246.270 1.311 30 40 BDEB N#Cc1ncn(Cc2ccccc2)c1C#N 1390280 RPKGFMRUOIMQNM-UHFFFAOYSA-N 208.224 1.675 30 40 BDEB O=[N+]([O-])c1cccc(C=Nn2cncn2)c1 8555408 SADURGNDALSFLV-UHFFFAOYSA-N 217.188 1.069 30 40 BDEB C/C=C\C=N/NC(=N)C(=N)N/N=C/C=C/C 8616753 RCNNYJZVPXSOTN-REOHQVNKSA-N 220.280 1.244 30 40 BDEB C=CCOC(=O)[C@H](C)NC(=O)C1CCCCC1 60597995 FIXSUZGZWDDSMF-JTQLQIEISA-N 239.315 1.801 30 40 BDEB Cc1ccc(S(=O)(=O)CC#N)c(C)c1 20223229 QNTYMCWRRYXJDY-UHFFFAOYSA-N 209.270 1.601 30 40 BDEB c1ccc2[nH]c(/N=C3\CCCN3)nc2c1 6567036 XUONEJZJTMHYNC-UHFFFAOYSA-N 200.245 1.976 30 40 BDEB OCC#CCSc1ncnn1-c1ccccc1 4704614 OFGRJGFEOPESTI-UHFFFAOYSA-N 245.307 1.355 30 40 BDEB CNCc1coc(-c2ccc(C#N)cc2)n1 83682598 PGSYWTCBZRNDEL-UHFFFAOYSA-N 213.240 1.933 30 40 BDEB in-vitro CC[C@H](CC#N)NCc1cnc(N(C)C)n1C 70144138 NBPMQTPDXZBOHO-SNVBAGLBSA-N 235.335 1.268 30 40 BDEB C/N=C(/N)N(C)CCOc1ccc(Cl)cc1 73783838 UDQNDPHOUGKBFX-UHFFFAOYSA-N 241.722 1.595 30 40 BDEB CSc1nc(N)c(C#N)c(C(F)(F)F)n1 225894219 UJAYZKZPUINAQO-UHFFFAOYSA-N 234.206 1.671 30 40 BDEB Cc1cccc(Cc2nn(C)c(N)c2C#N)c1 225829150 HCBAPDIGHBGWGQ-UHFFFAOYSA-N 226.283 1.773 30 40 BDEB N#Cc1ccc([C@@H]2NC3(CCC3)NC2=O)cc1 90567210 AXPATBYEBHZYBJ-NSHDSACASA-N 227.267 1.199 30 40 BDEB Cc1c(Br)cc(C#N)c(=O)n1C 95829379 JQTOEFNGSMKRJB-UHFFFAOYSA-N 227.061 1.328 30 40 BDEB in-vitro Nc1cc[n+](/C=C/C(=O)c2ccccc2)cc1 5601092 PJLIVHRUZICKLX-DHZHZOJOSA-O 225.271 1.910 30 40 BDEB C#CCNC(=O)COc1ccc2ccccc2c1 10278093 HXHOEDIJWBJRLV-UHFFFAOYSA-N 239.274 1.968 30 40 BDEB C=CCNC(=O)[C@@H](C)NC1CCC(C)CC1 20316963 LHQGOZMVTGOAKG-MOENNCHZSA-N 224.348 1.845 30 40 BDEB C[N+]1(CC#CC[N+]2(C)CCCC2)CCCC1 1571283 MMTWYGXILOQIHP-UHFFFAOYSA-N 222.376 1.471 30 40 BDEB C=CCNC(=S)Nc1ncccc1C 6276359 GZKARFWPRGNXPF-UHFFFAOYSA-N 207.302 1.862 30 40 BDEB COc1cc(N)c(Cl)cc1C(=O)OCC#N 10550894 IYESXDNCZUFRIK-UHFFFAOYSA-N 240.646 1.611 30 40 BDEB C#CCOC(=O)c1ccccc1C(=O)OCC#C 2313458 NQXDCRARZBUWHX-UHFFFAOYSA-N 242.230 1.267 30 40 BDEB COc1ccccc1/N=N\[C@H](C#N)C(N)=O 104337410 XUXLOCMVAROUNN-NFFZSNBGSA-N 218.216 1.156 30 40 BDEB C=CCN1CCN(c2ccccc2O)CC1 45910640 BQUAQFOKELLMKI-UHFFFAOYSA-N 218.300 1.700 30 40 BDEB N#Cc1ccc(/N=N\N2CCOC2)cc1 104241541 HVERNVNJWOPZRN-SEYXRHQNSA-N 202.217 1.847 30 40 BDEB N#CCOC(=O)c1ccc(Br)o1 3329196 BRVMPWQITOCHHP-UHFFFAOYSA-N 230.017 1.722 30 40 BDEB Cc1ccc(C#N)cc1NS(C)(=O)=O 50212750 UHLSVKIVUYBMSI-UHFFFAOYSA-N 210.258 1.238 30 40 BDEB c1ccc(CO[C@H]2[C@H]3CO[C@@H](O3)[C@H]3O[C@@H]32)cc1 101035325 YVZYNXNBLFZJNU-FHUSYTEZSA-N 234.251 1.094 30 40 BDEB C[C@H](C(=O)Nc1cccc(C#N)c1)n1cccn1 12904839 BNEKEEUXTWYQJV-SNVBAGLBSA-N 240.266 1.954 30 40 BDEB NC1=C2C(=O)c3ccccc3C(=O)C2=C(N)CC1 13597418 SSGALQHXKMAJTL-UHFFFAOYSA-N 240.262 1.285 30 40 BDEB in-vitro COc1cc(C#N)c([N+](=O)[O-])c2c1OCO2 66087510 MWSVZHCDLYSLQT-UHFFFAOYSA-N 222.156 1.204 30 40 BDEB C[C@@H]1CN(C)CCN1Cc1ccc(C#N)cc1F 89939279 AUCOLHQLPLBBIR-LLVKDONJSA-N 247.317 1.833 30 40 BDEB Cc1ccc(CN/C(N)=N/C[C@H]2CCCO2)cc1 69508547 ZMWDMFLOQJWQKN-CYBMUJFWSA-N 247.342 1.578 30 40 BDEB CCc1nnc(N/N=C\c2ccc(C)cc2)n1N 32264686 KXQYVEKGGKZGCY-ZSOIEALJSA-N 244.302 1.309 30 40 BDEB CCNC(=S)N/N=C/c1cccn1CC 33782856 CQNLZFBBLRSXLW-XYOKQWHBSA-N 224.333 1.326 30 40 BDEB C#CCOC(=O)c1cc(N)ccc1N1CCCC1 226278501 WFJCCJXWQPCCIA-UHFFFAOYSA-N 244.294 1.659 30 40 BDEB C=CCN1C(=O)C(=O)N([C@@H]2C=CCCC2)C1=O 89893974 LFUBBCLKCNLJNH-SECBINFHSA-N 234.255 1.072 30 40 BDEB COC(=O)[C@]1(C)O[C@@]12CCc1ccccc12 85657735 UNIQAXMWYOMREA-QWHCGFSZSA-N 218.252 1.790 30 40 BDEB N#Cc1c(N)nc(O)c(C#N)c1-c1ccccc1 12376872 VDIPUISMFIDXRX-UHFFFAOYSA-N 236.234 1.780 30 40 BDEB CC(=O)/C(C(=O)CN(C)c1ccccc1)=C(\C)N 105024488 CWLREAUREDUYQV-UVTDQMKNSA-N 246.310 1.514 30 40 BDEB C=CCN(CC=C)C(=O)c1cnn(CC)c1 27938434 RVYGMOXADGVEIE-UHFFFAOYSA-N 219.288 1.717 30 40 BDEB Cc1ccc(C)[n+](CC(=O)N2CCCCC2)c1 2071933 CEDAGVPPIIORDL-UHFFFAOYSA-N 233.335 1.603 30 40 BDEB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)CC#N 3228793 PZXGIFRCAHMSKN-UHFFFAOYSA-N 240.240 1.201 30 40 BDEB Nc1c(Cl)ncnc1N/N=C/c1ccccn1 5340793 YFAMMAZGJNPFSY-FZSIALSZSA-N 248.677 1.553 30 40 BDEB N#Cc1nc(-c2ccccc2F)oc1NN 32620125 SZXDMEUYFMEBAJ-UHFFFAOYSA-N 218.191 1.638 30 40 BDEB CCS(=O)(=O)[C@@H](C#N)C1CCCCC1 217760342 UTQOKXAGIZZUCF-JTQLQIEISA-N 215.318 1.894 30 40 BDEB C[C@@H](/C(=N/O)c1ccc(F)cc1)S(C)(=O)=O 96524491 ZYFPSLDHCONHJQ-PCWSUNNMSA-N 245.275 1.437 30 40 BDEB Cn1ccnc1COc1ccc(/C=N/O)cc1 13111852 WLMXKWOSOIXTIU-RIYZIHGNSA-N 231.255 1.807 30 40 BDEB COC1=CC(=O)c2ncc(Cl)cc2C1=O 1589195 ZMDNZVVHKFGAIA-UHFFFAOYSA-N 223.615 1.644 30 40 BDEB N#CCCNC(=S)Nc1ccccc1 1681200 REWDHWDQINRZME-UHFFFAOYSA-N 205.286 1.887 30 40 BDEB O=C(C[N+]12CCC(CC1)[C@@H](O)C2)c1ccccc1 6578581 GVQSPYLBWQMPPV-SIWZUTFBSA-N 246.330 1.471 30 40 BDEB Cc1nc(C#N)c(NC[C@H]2CCCO2)o1 27020738 JNYBZNALOVCENJ-MRVPVSSYSA-N 207.233 1.446 30 40 BDEB N#C[C@H]1CC(=O)N(c2ccc(F)cc2)C1 11894226 MWHBPNVVWURIDD-MRVPVSSYSA-N 204.204 1.702 30 40 BDEB C[C@H]1CCCCN1CC(=O)N[C@@](C)(C#N)C1CC1 7016527 YFYWPGZJCQBLLV-FZMZJTMJSA-N 249.358 1.669 30 40 BDEB N#C[C@H](NC(=O)[C@@H]1COc2ccccc21)C1CC1 70988714 WJKMWVIPZPQVSC-NEPJUHHUSA-N 242.278 1.581 30 40 BDEB C=CCN1C(=O)N/C(=C/c2ccc(O)cc2)C1=O 409124911 BYSNGJSMWICEPR-DHZHZOJOSA-N 244.250 1.471 30 40 BDEB N#C[C@@]1(CO)CSC[C@H](Cc2ccccc2)N1 306145908 VIIVBJWOQAGWFH-QWHCGFSZSA-N 248.351 1.189 30 40 BDEB O=C(O)/C=C\C(=O)c1ccc(F)c(F)c1 33933542 VXEIUAVCQAVVOW-ARJAWSKDSA-N 212.151 1.788 30 40 BDEB C=CCN1C[C@@H]2CN([C@H](C)CC)C[C@@H]2C1=O 96245008 HVMCUILSZFLJOO-UTUOFQBUSA-N 222.332 1.361 30 40 BDEB CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C=O)[C@@H]2C1 100295494 NZZFUILVSGRYMR-AYMMMOKOSA-N 211.261 1.298 30 40 BDEB in-vitro C=C1CCCN(Cc2nnc(C)n2C)C1 952964720 NARCSEFWYSVABX-UHFFFAOYSA-N 206.293 1.276 30 40 BDEB N#Cc1ccc(OCC2OCCO2)cc1 8700323 DFWRQGUDHVZDGM-UHFFFAOYSA-N 205.213 1.310 30 40 BDEB COc1ccc([C@@H]2OC(=O)C(O)=C2C(C)=O)cc1 6563153 JJKHSWNSVCMUDZ-LBPRGKRZSA-N 248.234 1.694 30 40 BDEB CCOC(=O)CS[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965151 LHRMVOAHEZYIAH-IVBUFYNHSA-N 243.328 1.911 30 40 BDEB CCOC(=O)[C@H]1O[C@@]12CCc1ccccc12 84324775 VLFBAMAFGUAPPQ-DGCLKSJQSA-N 218.252 1.790 30 40 BDEB C=CCNC(=O)CSc1ccc(C)cn1 71855566 OFQNWXBTJDRHFP-UHFFFAOYSA-N 222.313 1.784 30 40 BDEB C=CCc1cc(C=O)ccc1OCC(=O)OC 408854173 ZAKLGNYGLFTHQM-UHFFFAOYSA-N 234.251 1.779 30 40 BDEB C#C[C@H](OC(=O)c1cccnc1OC)C1CC1 91700941 NGEUQRBHUAXCLZ-NSHDSACASA-N 231.251 1.659 30 40 BDEB Cc1nn(C[C@H](C)/C(N)=N/O)cc1Cl 36644405 BGDZNIDAOHVCCG-YFKPBYRVSA-N 216.672 1.227 30 40 BDEB CO[C@H]1CCCN(c2ccc(C#N)cn2)C1 76291065 QRQKDGGCCFQSFL-NSHDSACASA-N 217.272 1.568 30 40 BDEB O/N=C/c1cnc2c(-c3cccnc3)cnn2c1 34781572 PKXVSIDTWMRQNT-FZSIALSZSA-N 239.238 1.599 30 40 BDEB CCOC[C@H](C)OC(=O)c1cc(C#N)cn1C 190789177 GFEAVMGSCCWWOA-VIFPVBQESA-N 236.271 1.479 30 40 BDEB C=CCN1C[C@@H]2CN([C@@H](C)CC)C[C@@H]2C1=O 96245009 HVMCUILSZFLJOO-TUAOUCFPSA-N 222.332 1.361 30 40 BDEB N#Cc1ccccc1[C@H]1NC2(CCCC2)NC1=O 90568105 VHODGGWNTRQBHM-GFCCVEGCSA-N 241.294 1.589 30 40 BDEB C=CCn1nc(C)c2cnn(C(C)(C)C)c2c1=O 36665594 BBJHOTWKPMFHRW-UHFFFAOYSA-N 246.314 1.842 30 40 BDEB Cc1nc(N(C)C)c(C#N)c(C)c1[N+](=O)[O-] 19537573 KLLCVMLUVQPWDU-UHFFFAOYSA-N 220.232 1.544 30 40 BDEB Cc1cc(C(=O)CC#N)ccc1[N+](=O)[O-] 19505043 DAGGFELCGYWPOV-UHFFFAOYSA-N 204.185 2.000 30 40 BDEB N#Cc1ccnc(N2C[C@H]3CCC[C@@]3(CO)C2)c1 1888844195 WPOFWQALAGDPHI-OCCSQVGLSA-N 243.310 1.552 30 40 BDEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(N)=S 101616129 IMANCIRLEXFQDG-GXYVHITOSA-N 223.345 1.798 30 40 BDEB O=C(/C=C/N1CCOCC1)c1ccccc1 3249609 GTAHTHUGNVIJEK-VOTSOKGWSA-N 217.268 1.715 30 40 BDEB COC(=O)c1ccc(OCC#N)c([N+](=O)[O-])c1 26270253 PIZYYZAJPGPCKP-UHFFFAOYSA-N 236.183 1.284 30 40 BDEB C=CCCC(=O)N[C@H](C(=O)OC)C(C)(C)C 72288063 NAUZVYWTWDIKKW-SNVBAGLBSA-N 227.304 1.657 30 40 BDEB CCOC(=O)[C@@H](CS)NC(=O)OC(C)(C)C 3997611 ZJZLASCAYWETRX-SSDOTTSWSA-N 249.332 1.373 30 40 BDEB C#CCOc1nn(C)c2ccc(N)cc12 225770408 PEHDROVADCCVBB-UHFFFAOYSA-N 201.229 1.168 30 40 BDEB Cc1ccc(/C(=N\O)[C@H](C)S(C)(=O)=O)cc1 96524490 MTBHBIUDEGYNML-ASGQQMQCSA-N 241.312 1.606 30 40 BDEB N#CCN(C(=O)c1ccccc1)C1CC1 57490692 XVNQZEUSOZMWDC-UHFFFAOYSA-N 200.241 1.815 30 40 BDEB in-vitro C[C@H]1CCO[C@@H]1C(=O)N(C)c1ncccc1C#N 97085611 PFJVADXXUXUKEM-ONGXEEELSA-N 245.282 1.341 30 40 BDEB CC(C)(C)OC(=O)N1C[C@H](C#N)C[C@H]1C(=O)O 34382987 MIVXQYMYEMUMKK-YUMQZZPRSA-N 240.259 1.220 30 40 BDEB C=CCNC(=O)c1ccc2snnc2c1 2483150 AXXBQSGEEHXXAB-UHFFFAOYSA-N 219.269 1.607 30 40 BDEB Cc1nccn1[C@@H]1/C(=N/O)[C@H]2CC[C@H]1C2 100965636 MDLXDHLELOXKBA-IIGRUXFKSA-N 205.261 1.993 30 40 BDEB CC[C@H](C)/N=C(/N)NC[C@H](C)N(CC)CC 58185112 BFEQEGODLFGMMD-QWRGUYRKSA-N 228.384 1.420 30 40 BDEB Cc1ccc(-c2nnn([C@@H](C)C#N)n2)cc1 36832766 RUNYHSAXLAXNGB-VIFPVBQESA-N 213.244 1.733 30 40 BDEB CCOC(=O)C(=O)[C@H](C#N)c1nc(C)cs1 3219999 CQPQAHDNUJAXSP-ZETCQYMHSA-N 238.268 1.191 30 40 BDEB CC(=O)O[C@H]1CC[C@@H]2O[C@H]2CC[C@H]1OC(C)=O 4656277 DDOPOVHQTMCWBV-USZNOCQGSA-N 242.271 1.191 30 40 BDEB C#CCN(CC)C[C@@H](O)c1ccc(C)cc1 96435747 LVNWVYPBHDBORS-CQSZACIVSA-N 217.312 1.984 30 40 BDEB N#Cc1nccnc1NCCNc1ccccc1 96412897 BQFXHTCVIQZROH-UHFFFAOYSA-N 239.282 1.872 30 40 BDEB Cc1c(Br)cn(C)c(=O)c1C#N 31776925 PQGMANSHKBMPCI-UHFFFAOYSA-N 227.061 1.328 30 40 BDEB COc1ccc(C#CCCCO)cc1OC 95631955 OUHXMQZLOBYFCO-UHFFFAOYSA-N 220.268 1.828 30 40 BDEB C=CCCCCCN1CCOC[C@@H]1C#N 193431667 QKVQIVKWURSDOQ-LBPRGKRZSA-N 208.305 1.957 30 40 BDEB CC1(C)CC(=O)C(Cl)([N+](=O)[O-])C(=O)C1 5424104 FNTMKGVPPICISG-UHFFFAOYSA-N 219.624 1.156 30 40 BDEB CC(=O)[C@H](C(C)C)C(C#N)(C#N)C(C#N)C#N 1438222 XZFJUDJCUVRSRX-NSHDSACASA-N 228.255 1.545 30 40 BDEB C=CCN1CCN(c2ccc(O)cc2)CC1 40460970 HEVGBNKCNMVYRL-UHFFFAOYSA-N 218.300 1.700 30 40 BDEB COC(=O)c1cccc(C#CC(C)(C)O)c1 22203187 UEDSNOSDKGZKNJ-UHFFFAOYSA-N 218.252 1.596 30 40 BDEB C[C@@H](O)CCN(C)c1ccc(Cl)c(C#N)n1 78417132 CLQVXNAWTQJLHX-MRVPVSSYSA-N 239.706 1.814 30 40 BDEB C[C@H](/C(=N/O)c1ccccc1)N1CC[C@H](O)O1 102861407 IYWNAOSGSFKBIF-UOARKACSSA-N 236.271 1.209 30 40 BDEB C[C@H]1CCO[C@H]1C(=O)N(C)c1ncccc1C#N 97085613 PFJVADXXUXUKEM-GXSJLCMTSA-N 245.282 1.341 30 40 BDEB CCOC(=O)[C@](C)(C#N)Cc1ccncc1 82163127 XMLURGUDYJVFPJ-LBPRGKRZSA-N 218.256 1.717 30 40 BDEB in-vitro CN(CC(=O)O)Cc1ccccc1C#N 35304334 GVKQKJAOJLTJSK-UHFFFAOYSA-N 204.229 1.075 30 40 BDEB N#Cc1ccc(N2C(=O)C=CC2=O)cc1Cl 36962872 WLPYXHLYUHYKHZ-UHFFFAOYSA-N 232.626 1.641 30 40 BDEB CC1(C)OB(c2ccnc(N)c2F)OC1(C)C 198445706 HTGJERCZXARQNR-UHFFFAOYSA-N 238.071 1.102 30 40 BDEB Cc1ccc(COc2nn(C)c(N)c2C#N)cc1 225829359 YTXGWNBVQFRLAI-UHFFFAOYSA-N 242.282 1.761 30 40 BDEB N/N=C(C(=N/N)/c1ccccc1)\c1ccccc1 95617086 ZWPOAAKGAFHAEX-HBKJEHTGSA-N 238.294 1.712 30 40 BDEB CCS(=O)(=O)c1sc(N)c(C#N)c1C 96532209 JBNFXYOLIWWTJU-UHFFFAOYSA-N 230.314 1.304 30 40 BDEB COC(=O)C[N@+]1(C)CCCC[C@@H]1c1cccnc1 248164427 YYMXZRNCLKLICR-CJNGLKHVSA-N 249.334 1.926 30 40 BDEB C=CC[C@@H](CC)NC(=O)NCCn1cccn1 252488358 IQEWGKGNIIMMON-LLVKDONJSA-N 236.319 1.537 30 40 BDEB C=CCOC(=O)Cc1ccc(OC)c(OC)c1 1679651 UMSVNXZHHWUCAS-UHFFFAOYSA-N 236.267 1.976 30 40 BDEB CCOC(=O)/C(CCC[N+](C)(CC)CC)=N\O 12660296 LYVQHSXREDXABC-UHFFFAOYSA-O 245.343 1.646 30 40 BDEB O=C(Cc1ccc2ccccc2c1)NO 19423737 IYXUERDUKOVYLR-UHFFFAOYSA-N 201.225 1.888 30 40 BDEB in-vivo O=C(O)CCC(=O)/C=C\c1cccc(O)c1 33380911 GLMJCZRYNBUAKE-PLNGDYQASA-N 220.224 1.839 30 40 BDEB C=C1CCCN(C(=O)c2ccncc2)C1 618254162 KUWNYTSNELPTIM-UHFFFAOYSA-N 202.257 1.874 30 40 BDEB N#Cc1cccc(CN2CCCC[C@@H]2C(N)=O)c1 47865807 CAXYKKSRKRCSLW-CYBMUJFWSA-N 243.310 1.398 30 40 BDEB C=C(Cl)CN1CCC[C@H]1C(=O)OC 50048805 QWTXJZBXEPJLOR-QMMMGPOBSA-N 203.669 1.376 30 40 BDEB CC[C@@H](CCO)NC(=O)C1(C#N)CCCCC1 95426667 UMHWFJPYOKBYNB-NSHDSACASA-N 238.331 1.738 30 40 BDEB C#Cc1cccc(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])c1 47249587 JRKCPVBWMORGOF-GHMZBOCLSA-N 230.223 1.272 30 40 BDEB C/C(N)=C1\C(=O)C(=O)N(C)[C@H]1c1ccccc1 100259437 NFJVDNZGCRQMRP-UQSGXBNBSA-N 230.267 1.002 30 40 BDEB biogenic CC1=NOC(=O)/C1=C/c1ccc(C(=O)O)cc1 408937033 MEFHTZLPXKQDRK-UXBLZVDNSA-N 231.207 1.701 30 40 BDEB COC[C@@H](C)N/C(N)=N/Cc1ccsc1 72272453 WYGNKKPKTHSWRI-MRVPVSSYSA-N 227.333 1.187 30 40 BDEB CC(=O)Nc1ccc(NC(=O)C2(C#N)CC2)cc1 126251160 KGUWTSVEFFQARY-UHFFFAOYSA-N 243.266 1.887 30 40 BDEB Cn1c(C#N)cc(N)c1Br 225889203 VTVAXJPLNCDRNQ-UHFFFAOYSA-N 200.039 1.241 30 40 BDEB CC(C)(C#N)C(=O)NCC#Cc1ccccc1 49315350 CDTARRSMRWUEPA-UHFFFAOYSA-N 226.279 1.704 30 40 BDEB C[C@@H]1CCCN(c2c(N)cc(C#N)n2C)C1 225865572 XDXCTFUOSIMWMJ-SECBINFHSA-N 218.304 1.715 30 40 BDEB N#CCCSc1ncccc1C(=O)O 95097908 XCYKKMBJIFSVKD-UHFFFAOYSA-N 208.242 1.786 30 40 BDEB N#Cc1ccccc1CC1(O)CCNCC1 261351920 NSLVDCHHPOOESG-UHFFFAOYSA-N 216.284 1.215 30 40 BDEB N#Cc1cc(NC[C@H]2CCCO2)ccn1 61811624 WUXIKSYGFHCQMM-LLVKDONJSA-N 203.245 1.544 30 40 BDEB in-vitro CC(=O)N[C@@H](Cc1ccccc1)/C(C)=N/O 16969353 RRIBAUUKVRHEEJ-IGVUGNCQSA-N 220.272 1.584 30 40 BDEB CN(C)c1ccc(/C=N/n2cn[nH]c2=S)cc1 6388432 KIQDWCMAYPGFKZ-NTUHNPAUSA-N 247.327 1.889 30 40 BDEB COc1ccc(OC)c(C2=CC(=O)C=CC2=O)c1 1611616 VXQKWTMLZROUBU-UHFFFAOYSA-N 244.246 1.795 30 40 BDEB C=CCNc1sc2c(O)cc(=O)[nH]c2c1C#N 6855273 ZWXIRUMVIIJLIO-UHFFFAOYSA-N 247.279 1.765 30 40 BDEB CSc1nn(-c2cc(C)ccn2)c(N)c1C#N 43671328 KXRQWTUFFGANOW-UHFFFAOYSA-N 245.311 1.752 30 40 BDEB in-vitro O=C(C[n+]1ccccc1)c1ccc(O)cc1O 1669444 KPNJXEZJBRFFMI-UHFFFAOYSA-O 230.243 1.268 30 40 BDEB CC1=NN(c2ccccc2)C(=O)[C@@H]1C=O 100303308 RGDIXYRCPLMSGT-SNVBAGLBSA-N 202.213 1.224 30 40 BDEB CC(=O)SCC(=O)[C@H](C#N)c1ccccn1 9367955 HXCUPAIVIXHJCT-SECBINFHSA-N 234.280 1.538 30 40 BDEB N#CCn1c(-c2cccs2)noc1=O 4966345 ANVBHPZHECHRAU-UHFFFAOYSA-N 207.214 1.088 30 40 BDEB C#CCN[C@H](CO)c1ccc(Cl)c(F)c1 97238453 RSTOLCGQAJHBBF-LLVKDONJSA-N 227.666 1.735 30 40 BDEB CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(F)cc1 218636119 YCJDXPGCZSMHED-GARJFASQSA-N 242.271 1.151 30 40 BDEB C[C@@H]1CCc2nc(O)c(C#N)c(C#N)c2C1 36559014 WEVHQPWPTNEESX-SSDOTTSWSA-N 213.240 1.655 30 40 BDEB COc1cc(OCc2ccnn2C)ccc1C#N 194499772 UASFDXGLROJYAY-UHFFFAOYSA-N 243.266 1.879 30 40 BDEB CC[C@H](C)[C@H](N)B1OC(C)(C)C(C)(C)O1 195752051 VDECHCPFYLBXRO-IUCAKERBSA-N 213.130 1.991 30 40 BDEB CC[C@@H](CC#N)NCc1cccc(C(N)=O)c1 71205060 RZWYCECGHDGWBC-LBPRGKRZSA-N 231.299 1.567 30 40 BDEB C[C@]12CN(NC=O)[C@]3(C#N)C[C@@H]1CC[C@]23C 100175389 SIAMOYDZPWGQIM-YFKTTZPYSA-N 219.288 1.052 30 40 BDEB C=C(C)C[C@](O)(C(=O)OC)C(F)(F)F 16159234 HMDKXEVTOYZRSE-ZETCQYMHSA-N 212.167 1.419 30 40 BDEB in-vitro Cc1cs/c(=N\N=C\c2cccc(O)c2)n1N 4482819 OBJQLKLBWQEFHE-CZPJKAHISA-N 248.311 1.212 30 40 BDEB N#CCCCCN1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 102704963 CXKSZLDEFRQWJK-WUHRBBMRSA-N 220.316 1.789 30 40 BDEB C(C#CCN1CCCCC1)#CCN1CCCCC1 19205416 PGRHPTXXJJPIEP-UHFFFAOYSA-N 244.382 1.965 30 40 BDEB C#CCNC(=O)c1ccc(C)c([N+](=O)[O-])c1 22760727 RVYVRJQGGRNPJV-UHFFFAOYSA-N 218.212 1.266 30 40 BDEB Cc1nc(NCc2ccc(C#N)cc2)n(C)n1 97147971 WDCGTSNJJUURKM-UHFFFAOYSA-N 227.271 1.607 30 40 BDEB CC[C@@H](C#N)NC(=O)c1sccc1OC 79352189 WOLKBLUQIKXNLW-ZETCQYMHSA-N 224.285 1.789 30 40 BDEB COc1cccc([C@@H](C#N)NC(C)=O)c1 1397921 HMFPFXBFIBEKIR-LLVKDONJSA-N 204.229 1.396 30 40 BDEB N#Cc1ccc(OCc2nnc3n2CCC3)cc1 3265516 GIKLTCOAYLJULZ-UHFFFAOYSA-N 240.266 1.675 30 40 BDEB O=C1C(O)=C(O)C(=O)c2cc3c(cc21)OCO3 104240384 WHKPLWQNGMNKMZ-UHFFFAOYSA-N 234.163 1.122 30 40 BDEB CNC(=S)N/N=C/c1ccc(SC)cc1 6452367 IGSCUJQDESKPLR-KPKJPENVSA-N 239.369 1.836 30 40 BDEB CN1CCN(/C=C2/CCCCC2=O)CC1 83881676 LCEQFYQIPKWKAS-KHPPLWFESA-N 208.305 1.261 30 40 BDEB Cc1cnc(N)c(B2OC(C)(C)C(C)(C)O2)c1 307510307 KOUJIAVKYUDZNB-UHFFFAOYSA-N 234.108 1.271 30 40 BDEB O=C(O)C#Cc1nc(C(F)(F)F)cs1 218732592 BGBFBAPAHYOSIB-UHFFFAOYSA-N 221.159 1.598 30 40 BDEB CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(O)C(=O)[C@@H]12 95101133 KEUDCDGBJILYHA-XYHOJCAOSA-N 249.310 1.989 30 40 BDEB CS(=O)(=O)O[C@H]1CCOC2(CCCCC2)C1 74942334 CEOZACCFDCWEQN-JTQLQIEISA-N 248.344 1.845 30 40 BDEB C=CCNC(=O)C(C)(C)Br 41698614 VJLPAVYWNIYLRU-UHFFFAOYSA-N 206.083 1.462 30 40 BDEB Clc1ccccc1/C=N\n1cnnc1 28579 GFKAHMLLWRSPFF-ACAGNQJTSA-N 206.636 1.814 30 40 BDEB C=CCNC(=O)C(=O)Nc1ccc(F)cc1 5184103 HWFHLASLDQUCMJ-UHFFFAOYSA-N 222.219 1.066 30 40 BDEB N#CCCN(CCC#N)Cc1cc[nH]n1 152830603 KOSPGKJZHDTVSU-UHFFFAOYSA-N 203.249 1.039 30 40 BDEB C/C(=N/N=C(/N)S)c1ccc(C)cc1 5548949 CLXMWTWYQLEKAI-WQLSENKSSA-N 207.302 1.964 30 40 BDEB in-vivo C[C@H](OCc1ccccc1)/C(O)=N/c1ncn[nH]1 30638402 HJZHAVPYQAAHNW-VIFPVBQESA-N 246.270 1.998 30 40 BDEB N#Cc1cccnc1N1CCSCC1 20257351 ALFWVFPZYIPQKS-UHFFFAOYSA-N 205.286 1.506 30 40 BDEB C#C[C@@H](C)OC(=O)c1ccc(OC)cc1 34455433 MCMBSSVQGJIJFQ-SECBINFHSA-N 204.225 1.874 30 40 BDEB COC(=O)[C@H]1C(O)=CC(=O)[C@H]2CCCC[C@@H]21 4879611 MRQAPASIOWPHFB-DKCNOQQISA-N 224.256 1.607 30 40 BDEB CCC[C@@](C)(C#N)NC(=O)c1cc(OC)no1 97108304 JYPMFSBJDLLITH-NSHDSACASA-N 237.259 1.495 30 40 BDEB C=CCn1c(CNC(C)=O)nc2ccccc21 2601740 MBBIMQBXOBGJLF-UHFFFAOYSA-N 229.283 1.858 30 40 BDEB C[C@@H]1CCCC[C@]12NC(=O)N(CC#N)C2=O 9377851 QXVHFMDVFHFAMK-KCJUWKMLSA-N 221.260 1.011 30 40 BDEB COCCNC(=S)N/N=C/[C@H]1CC=CCC1 5446165 YQLRYUGSLKQYMJ-YWEFTTLKSA-N 241.360 1.439 30 40 BDEB N#Cc1ccc(NC(=O)C2=COCCO2)cc1 14908515 JUEKNNQELUXZIU-UHFFFAOYSA-N 230.223 1.385 30 40 BDEB C=CC[C@@H](C)[C@@H](C)NCC(=O)NCC(C)C 97037707 XOIOGBVBDKZIFH-VXGBXAGGSA-N 226.364 1.949 30 40 BDEB C=CCCC(=O)N[C@@H](C(=O)OC)C(C)(C)C 72288064 NAUZVYWTWDIKKW-JTQLQIEISA-N 227.304 1.657 30 40 BDEB CC[C@@]1(C)Cc2[nH]c(=O)c(C#N)cc2CO1 8837054 QJJKDPQXRFSKRT-LBPRGKRZSA-N 218.256 1.488 30 40 BDEB biogenic Cc1ccc(C(=O)C2=C3NCCN3C(=O)C2)cc1 62710924 NECNKQFSUSVDKV-UHFFFAOYSA-N 242.278 1.225 30 40 BDEB CCOC(=O)c1cccc(CCC=O)c1 38435208 WDQKDAROHNRPOX-UHFFFAOYSA-N 206.241 1.995 30 40 BDEB Cc1nn(CC(C)C)c(C)c1C#CC(=O)O 72209908 BPUNCZVEBQZFGX-UHFFFAOYSA-N 220.272 1.592 30 40 BDEB C#CCN(C)[C@@H](CCO)c1ccccc1 78947764 ZVOWMMAMMGTCPW-ZDUSSCGKSA-N 203.285 1.675 30 40 BDEB C/N=C(/N[C@@H]1CCC[C@H]1C)N1CCCC1 84691751 BDWVVSXEFCHBJK-GHMZBOCLSA-N 209.337 1.846 30 40 BDEB CNc1nn(-c2ccccc2OC)nc1C#N 256047468 MOWBFFQECMCEOS-UHFFFAOYSA-N 229.243 1.189 30 40 BDEB N#Cc1c(O)cccc1I 95724539 URJLLVNSTFGFCB-UHFFFAOYSA-N 245.019 1.868 30 40 BDEB CC(N)=C1C(=O)CC(c2ccccc2)CC1=O 100914518 IECUDFYLQIEBNH-UHFFFAOYSA-N 229.279 1.935 30 40 BDEB C=CCNc1nc(NC(C)C)nc(OC)n1 5000674 POXIEZYHAVMRQB-UHFFFAOYSA-N 223.280 1.298 30 40 BDEB CN/C(S)=N/N=C/c1cccc(O)c1 11536292 CBHQZOPPFQGJKR-IZZDOVSWSA-N 209.274 1.231 30 40 BDEB C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N/N 5502808 PWRWYPXCIANXFH-BNNQUZSASA-N 238.131 1.567 30 40 BDEB C#CCCNS(=O)(=O)c1ccc(C)cc1 34455787 DEACQBLXAHXELH-UHFFFAOYSA-N 223.297 1.297 30 40 BDEB N#CCn1c(-c2ccc(Cl)cc2)noc1=O 1332602 HVGWSANGPXOWEO-UHFFFAOYSA-N 235.630 1.680 30 40 BDEB C=CC[C@@]1(C(C)C)C(=O)NC(=S)N=C1O 1998047 VTFCUFVLVSVOEN-UHFFFAOYSA-N 226.301 1.576 30 40 BDEB C=CC/N=C(\N)NCc1ccc(OC)cc1 58166044 HNYCNWZSZFGVDY-UHFFFAOYSA-N 219.288 1.286 30 40 BDEB N#Cc1ccc(OCC(=O)N2CCCC2)cc1 3288017 GZZXBCUPEFGTRE-UHFFFAOYSA-N 230.267 1.559 30 40 BDEB CC(=O)[C@H](C#N)c1ccccc1[N+](=O)[O-] 3847686 QDMWQZBKADZEQS-VIFPVBQESA-N 204.185 1.791 30 40 BDEB biogenic Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)s1 14144065 OJNZBDOJJZEHRY-UHFFFAOYSA-N 246.295 1.711 30 40 BDEB C=CCNC(=O)[C@H](C)Oc1cccc(OC)c1 20492765 LSNDABHFLIDOEX-JTQLQIEISA-N 235.283 1.765 30 40 BDEB N#Cc1ccc(CN2CCN3CCC[C@@H]3C2)cc1 22763314 YRMLYZYGBMZMGW-OAHLLOKOSA-N 241.338 1.838 30 40 BDEB N#Cc1n[nH]nc1-c1ccccc1Cl 82326852 SQJWBQYVFBSHRZ-UHFFFAOYSA-N 204.620 1.997 30 40 BDEB C[C@@H]1CN(Cc2ccccc2)C[C@@H]2O[C@@H]21 252506366 WAJZNQCSIZHBAX-KGYLQXTDSA-N 203.285 1.906 30 40 BDEB Cc1c(C=NO)c(=O)n(-c2ccccc2)n1C 254555086 USGRDSGMDRNIRM-UHFFFAOYSA-N 231.255 1.293 30 40 BDEB N#Cc1ccc(N(C[C@@H]2CCOC2)C2CC2)nn1 97145555 RCMMXEYERBMWRI-JTQLQIEISA-N 244.298 1.354 30 40 BDEB CC(C)(C)OC(=O)C[n+]1ccc(/C=N/O)cc1 2273913 BHOBYIRRWXOBAP-UHFFFAOYSA-O 237.279 1.124 30 40 BDEB O=C(C[n+]1ccccc1)NCc1cccs1 2557647 XOLKFDNQJAMSDJ-UHFFFAOYSA-O 233.316 1.352 30 40 BDEB COC[C@H](C)NC(=O)c1cccc(C#N)c1 19506344 HDBKXTQWLWBCMP-VIFPVBQESA-N 218.256 1.323 30 40 BDEB N#Cc1ccc(I)o1 28405036 NVUYIUFQAVERDH-UHFFFAOYSA-N 218.981 1.756 30 40 BDEB C[C@H]1C[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]2O1 1565550437 AGJWJFRQQULBQT-TUAOUCFPSA-N 248.326 1.706 30 40 BDEB COc1ccccc1C(=O)/C=C1/NC(=O)CS1 100289077 YVCJTVFFQYQYEA-SDQBBNPISA-N 249.291 1.582 30 40 BDEB C[C@H](NC(=O)CC#N)[C@@H]1COc2ccccc2O1 242645 WUWMRGHKFLCNKK-CABZTGNLSA-N 246.266 1.245 30 40 BDEB C[C@@H]1CN([C@H](C#N)c2ccccc2)CCO1 106540605 UEJKQBLZUFCIBA-DGCLKSJQSA-N 216.284 1.972 30 40 BDEB C#CC[N+](C)(C)CC(=O)c1ccccc1 3162864 SYMGIYJAAFJFKS-UHFFFAOYSA-N 202.277 1.579 30 40 BDEB C[C@@H](O)C#C[C@@]1(O)[C@H](C)CCCC1(C)C 4829849 MJQWBMRBYSWPQD-NQBHXWOUSA-N 210.317 1.948 30 40 BDEB O/N=C1/C[C@H]2[C@@H]3C[C@H]4[C@H](/C(=N\O)C[C@H]24)[C@@H]13 101314196 JWHDYBQMUQNNIA-FNTULUSSSA-N 206.245 1.569 30 40 BDEB C[C@H](CNc1ccc(C#N)cn1)Cn1cccn1 58415368 JYHLFHWTGQPULT-LLVKDONJSA-N 241.298 1.898 30 40 BDEB C#C[C@@H](C)OC(=O)c1cccc(C(=O)OC)c1 76090656 BOQVHVAWWXEJPF-SECBINFHSA-N 232.235 1.652 30 40 BDEB C=C(Cl)Cn1ccnc1S(C)(=O)=O 76092621 USHNEKGHQIICFK-UHFFFAOYSA-N 220.681 1.039 30 40 BDEB CNC1CCN(Cc2ccc(C#N)cc2)CC1 79438567 WWBQFCVUTNVGBY-UHFFFAOYSA-N 229.327 1.742 30 40 BDEB C#CCNC(=O)N[C@H](C)c1ccccc1C 57536087 HBEOZSMRCJVRKF-LLVKDONJSA-N 216.284 1.988 30 40 BDEB CC(C)Oc1ccccc1/C=N/Nc1nnn[nH]1 5230918 JDULIUXYTOKTKF-KPKJPENVSA-N 246.274 1.433 30 40 BDEB COC(=O)C1=C(C)N/C(=C/c2ccco2)C1=O 16606347 MKXFMQQSYHDZSO-RMKNXTFCSA-N 233.223 1.240 30 40 BDEB Cc1nnc(NC(=O)CSCC#N)s1 36392355 PZYMXYUSEQCUAP-UHFFFAOYSA-N 228.302 1.042 30 40 BDEB C[C@@H]1[C@@H]2C[C@H](C/C2=N/NC(N)=S)C1(C)C 100046516 FFVDDDDYYODYEL-NLEPDMJRSA-N 225.361 1.878 30 40 BDEB C=C1CCC(NC(=O)N2CCNC2=O)CC1 618257225 SDTKHGGLXUCTFV-UHFFFAOYSA-N 223.276 1.220 30 40 BDEB Nc1nc2ccccc2n1/N=C/c1cccnc1 266111 VUIAZZZFJMRANY-CXUHLZMHSA-N 237.266 1.896 30 40 BDEB CSc1nc2cc(C)nn2c(N)c1C#N 96288 GWTNELTZVRHYDK-UHFFFAOYSA-N 219.273 1.214 30 40 BDEB Nc1ccccc1C(=O)C[n+]1ccccc1 4235287 SIASURFFLMZMOT-UHFFFAOYSA-O 213.260 1.439 30 40 BDEB CC(C)c1nnc2n1CCN(CCCCC#N)C2 72253026 GMWQUZUTUQDSCL-UHFFFAOYSA-N 247.346 1.911 30 40 BDEB N#Cc1noc(C(=O)c2ccc(F)cc2)c1N 4742818 YKLCUFNHSPTZMA-UHFFFAOYSA-N 231.186 1.499 30 40 BDEB C[C@H](NC=C1C(=O)c2ccccc2C1=O)C(=O)O 17782339 XFMURDSDWDIRDM-ZETCQYMHSA-N 245.234 1.012 30 40 BDEB COc1cc2c(cc1OC)[C@H](/C(N)=N\O)CC2 34741314 KJNKQQSZQODVHJ-MRVPVSSYSA-N 236.271 1.480 30 40 BDEB CC(C)N(CC(=O)O)Cc1ccccc1C#N 37994816 OSTYVQDATHEEBM-UHFFFAOYSA-N 232.283 1.853 30 40 BDEB COc1ccc([C@H](CNCCC#N)N(C)C)cc1 22037949 CARWOZBDQGZOLF-AWEZNQCLSA-N 247.342 1.801 30 40 BDEB N/C(=N\C1CC1)NCCc1ccc(F)c(F)c1 188953727 ZXIFDHRSRCRINX-UHFFFAOYSA-N 239.269 1.574 30 40 BDEB O=CCc1ncc(Br)s1 145986243 APRXFTZCNIGYNL-UHFFFAOYSA-N 206.064 1.647 30 40 BDEB c1ccc(B2O[C@H]3CCCC[C@H]3O2)cc1 195755683 NCNFRQNIFWKJTB-TXEJJXNPSA-N 202.062 1.740 30 40 BDEB Cc1[nH]c2ccccc2c1/C=N/NC(=N)N 7852747 DWGCHCWQUSGQRM-MKMNVTDBSA-N 215.260 1.293 30 40 BDEB OCCS[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 5613006 OWUZQZONRSDLRJ-WMOUHBRASA-N 201.291 1.341 30 40 BDEB CCOc1cc(/C=N\O)ccc1OCC(=O)O 13747080 GPUVLJMZDVIOCY-SDQBBNPISA-N 239.227 1.357 30 40 BDEB CCOC(=O)/C=N/Nc1ccccc1[N+](=O)[O-] 16682084 OOZRPAQXEZCIOA-YRNVUSSQSA-N 237.215 1.556 30 40 BDEB CCC(=O)Nc1cccc(/C(N)=N/O)c1 40369145 FCALLLIKEDZNST-UHFFFAOYSA-N 207.233 1.130 30 40 BDEB CC(C)NC[C@H](O)COc1ccc(CC#N)cc1 21981149 VGJIPAKCLDHBAL-ZDUSSCGKSA-N 248.326 1.490 30 40 BDEB in-vitro COc1cccc(CCNC(=O)CC#N)c1 1761619 RFJIIRDYWZPNBH-UHFFFAOYSA-N 218.256 1.268 30 40 BDEB N/N=C/c1ccc(F)c(Br)c1 6925699 CVSVTZVVQLKCKF-NYYWCZLTSA-N 217.041 1.881 30 40 BDEB CN(CC#N)C(=O)Cc1c[nH]c2ccccc12 57517630 QNCWXOBTDVMGNY-UHFFFAOYSA-N 227.267 1.692 30 40 BDEB C[S@@]1(=O)=N/C(=N/C#N)c2ccccc21 104201648 LBRGFBVOZZIFMY-MARXPDLDSA-N 205.242 1.385 30 40 BDEB C=C(NC(=O)COC)C1=CC(=O)CC(C)(C)C1 26896966 ZHLAPRVMGJPTQA-UHFFFAOYSA-N 237.299 1.578 30 40 BDEB C#CCSc1nnc(-c2ccccn2)o1 4698562 MMEUANJHHUAJDP-UHFFFAOYSA-N 217.253 1.857 30 40 BDEB COC(=O)CN(CC#N)CC1CCC(C)CC1 93562632 UNOOJQHAKCHWLO-UHFFFAOYSA-N 238.331 1.811 30 40 BDEB C=CCNC(=O)Cc1noc2ccccc12 8074892 SHNALHDPHYMAID-UHFFFAOYSA-N 216.240 1.673 30 40 BDEB N#CCCCS(=O)(=O)c1ccc(Cl)cn1 97164098 VRGJFXSMQIEKJW-UHFFFAOYSA-N 244.703 1.812 30 40 BDEB Cc1cc(C#N)ccc1N1CCOCC1=O 228949717 FCZXCEHFOWHHSD-UHFFFAOYSA-N 216.240 1.230 30 40 BDEB C=CCCSCCC1CS(=O)(=O)C1 308256458 JVLAQBAKNZDVKS-UHFFFAOYSA-N 220.359 1.730 30 40 BDEB CO/N=C/C(C#N)=N\Nc1ccc(F)cc1 100377577 CSFLGSOXYCWIQF-FMKMEFJPSA-N 220.207 1.749 30 40 BDEB C#CCNC(=O)c1cccc(N2CCCC2=O)c1 21903433 AEHHEGCFSVJDNY-UHFFFAOYSA-N 242.278 1.176 30 40 BDEB C=C(C)OC(=O)C(C(=O)OCC)=C(C)C 1716463 NIZOORPRIJMRJS-UHFFFAOYSA-N 212.245 1.963 30 40 BDEB C=CCC[C@H](O)CN1CCC[C@H]([C@H](C)O)C1 110696346 JZDDUWCUHABRTD-AVGNSLFASA-N 227.348 1.406 30 40 BDEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C(\O)C(=O)O 100746664 ILLBDUDUKPLSTP-JPEIRLHNSA-N 224.256 1.908 30 40 BDEB CC[C@](C#N)(NC(C)=O)c1ccccc1 3641794 XXJOYBGWMQMEQQ-GFCCVEGCSA-N 202.257 1.952 30 40 BDEB CCN(C(=O)N1CCC1)c1ccc(C#N)cn1 89969470 DISNOTGNULFQLX-UHFFFAOYSA-N 230.271 1.605 30 40 BDEB COc1cc([C@@H](C#N)N2CCOCC2)ccc1O 19866132 UKWYKUCFKZLTCY-LLVKDONJSA-N 248.282 1.298 30 40 BDEB C=CCOC(=O)CNC(=O)Cc1ccccc1 72268457 KWQJVEKIYIWHOT-UHFFFAOYSA-N 233.267 1.075 30 40 BDEB C#CCN(Cc1ccco1)C(=O)c1cccnc1 62898826 SPEKTQODZAXYRX-UHFFFAOYSA-N 240.262 1.950 30 40 BDEB C=CCS(=O)(=O)/N=C(\O)c1cccc(F)c1 89286297 LJPPYBQWDOOEKB-UHFFFAOYSA-N 243.259 1.646 30 40 BDEB Cc1ccccc1/C(=N\O)[C@H](C)S(C)(=O)=O 96524498 CYPLOYYYCQDZTR-ASGQQMQCSA-N 241.312 1.606 30 40 BDEB CC(=O)Nc1ccc(/N=C/N(C)C)cc1 12403094 WRETZXASQHUOEK-XYOKQWHBSA-N 205.261 1.866 30 40 BDEB CN(C)CC(=O)Nc1cc(Cl)ccc1C#N 14152887 VLJNPTAEZABPDG-UHFFFAOYSA-N 237.690 1.712 30 40 BDEB C=CC1CCN(C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2N)CC1 157696943 LFZITTUNHPTNRD-FQUUOJAGSA-N 248.370 1.784 30 40 BDEB C=CS(=O)(=O)c1ccc(C#N)cc1[N+](=O)[O-] 35663944 BLLKRSDSWQQKHH-UHFFFAOYSA-N 238.224 1.384 30 40 BDEB O=C1C=CC2(C=C1)OC(=O)c1ccccc1O2 367586 URIYZXDBDJZQMY-UHFFFAOYSA-N 228.203 1.627 30 40 BDEB N#Cc1ccc(-c2ocnc2C(=O)O)cc1 21986697 VFLFLOCQCZVXRF-UHFFFAOYSA-N 214.180 1.911 30 40 BDEB in-vitro Fc1cccc(Cl)c1/C=N/n1cnnc1 3909602 FGEGMQUHJSYFEC-LNKIKWGQSA-N 224.626 1.953 30 40 BDEB COc1ccc(CCn2cnc(C#N)n2)cc1 14143644 FHRCVCWVHIMKMP-UHFFFAOYSA-N 228.255 1.401 30 40 BDEB CC(C)CCN/C(N)=N/C[C@@H](O)c1ccccc1 69617330 IZNKWAUZXZWMES-CYBMUJFWSA-N 249.358 1.670 30 40 BDEB Cc1ccc(/C=N/N=C2/NC(=O)[C@@H](C)S2)o1 18136673 XYLBGDCXHPNRDG-IGCGCMMHSA-N 237.284 1.529 30 40 BDEB C=C(C)CN/C(N)=N/Cc1cccs1 225545040 GKDHNIMHJYFZGD-UHFFFAOYSA-N 209.318 1.729 30 40 BDEB COCOc1ccc([C@H]2C[C@@H]2C=O)cc1 96029608 XOUNKEFYNPDERF-ZYHUDNBSSA-N 206.241 1.972 30 40 BDEB OCCS[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 230090540 OWUZQZONRSDLRJ-LKAZCCPPSA-N 201.291 1.341 30 40 BDEB CC/N=C(\NCC1CCCCC1)NC[C@H](C)O 75611821 UMDMCVLBHWPZRV-NSHDSACASA-N 241.379 1.503 30 40 BDEB C=CCOCC1(CC)COC(=O)OC1 114296968 LYKKWIORPWIXPO-UHFFFAOYSA-N 200.234 1.752 30 40 BDEB Cc1ccc(O)c(C(=O)/C=C/C(=O)O)c1 5542024 DXFVUDLTRQWOSQ-SNAWJCMRSA-N 206.197 1.524 30 40 BDEB C=CCCC(=O)N[C@](C)(CCC)C(=O)O 54399756 QYXWNUPQYSHGBV-LLVKDONJSA-N 213.277 1.712 30 40 BDEB CCOC(=O)/C(C#N)=N/Nc1ccccc1C 16682057 DYTKLYWXDNXYAL-RVDMUPIBSA-N 231.255 1.850 30 40 BDEB C#CCNC(=O)[C@@H](C)Nc1ccc(OC)cc1 20364979 DQWIJBPXSSBDKN-SNVBAGLBSA-N 232.283 1.245 30 40 BDEB Cc1n[nH]c(=S)n1/N=C/c1ccc(O)cc1 2392059 XBAFWQQHWOBJCQ-IZZDOVSWSA-N 234.284 1.837 30 40 BDEB Cc1ccccc1OCCNC(=O)CC#N 59461505 QTJBJYLXJIJZPX-UHFFFAOYSA-N 218.256 1.404 30 40 BDEB N#CCC(=O)N1CCn2c1nc1ccccc12 3268165 DHFPOUMOBYUWJQ-UHFFFAOYSA-N 226.239 1.297 30 40 BDEB in-vitro C[N+](C)(C)CC(=O)c1ccc2c(c1)OCO2 2418752 FOFQQFZPLBQJPA-UHFFFAOYSA-N 222.264 1.304 30 40 BDEB N#Cc1c(Cl)cccc1OCCn1cncn1 72302584 ZWSDTGMNJCPIPZ-UHFFFAOYSA-N 248.673 1.882 30 40 BDEB N#Cc1cccc(CN2CCC[C@@H](C(=O)O)C2)c1 21951534 GQJQFEIKLCTKHI-CYBMUJFWSA-N 244.294 1.855 30 40 BDEB O/N=C/c1ccc(N2CCOCC2)s1 4489311 VTCXYNNBQJHUIO-JXMROGBWSA-N 212.274 1.393 30 40 BDEB CC(=O)c1ccc(C#N)c(N[C@H](C)CO)c1 97379694 CESDRUODVKQGNV-MRVPVSSYSA-N 218.256 1.554 30 40 BDEB C=CCC[C@H](O)CN(C)[C@H]1CCSC1 110696424 VWJLIBIFGABINN-QWRGUYRKSA-N 215.362 1.751 30 40 BDEB COC(=O)C(=O)c1cccc(F)c1C#N 308802172 MEIQFAZMOLOSLU-UHFFFAOYSA-N 207.160 1.053 30 40 BDEB COC(=O)[C@@H](C#N)Cc1ccc(OC)c(OC)c1 49836754 RXZCURYMDVYYJC-SNVBAGLBSA-N 249.266 1.559 30 40 BDEB N#C/N=C/N1CCC(O)(c2ccccc2)CC1 17120548 PREXSWQEZXAZNP-RVDMUPIBSA-N 229.283 1.479 30 40 BDEB C=CCONC=C1C(=O)CC(C)(C)CC1=O 101283867 DRAUZSYLARRVPQ-UHFFFAOYSA-N 223.272 1.536 30 40 BDEB N#CCc1cccc(C(=O)NC2=NCCS2)c1 42195141 ACBPZSTTYOGQLX-UHFFFAOYSA-N 245.307 1.585 30 40 BDEB C=CCNc1nc(C)c(C(=O)NC)s1 3353744 QQBITJBXGNLFJV-UHFFFAOYSA-N 211.290 1.409 30 40 BDEB N#Cc1ccc([C@@H]2N=C(O)[C@H]3CCCCN23)o1 95403389 ONFAXJMAYQTNIJ-MWLCHTKSSA-N 231.255 1.974 30 40 BDEB CC[C@@](C)(C#N)NC(=O)C[C@@H]1CCCO1 84718801 YLGYROMXGDVZCD-ONGXEEELSA-N 210.277 1.364 30 40 BDEB Cn1cc(CNC(=O)c2cccc(C#N)c2)cn1 27929165 HBSXAIDMNIXYAX-UHFFFAOYSA-N 240.266 1.222 30 40 BDEB CC1=C2C(=CC(C)(C)[C@H]2O)C(=O)[C@@](C)(O)C12CC2 898830 QVMDIQLUNODCTG-GXTWGEPZSA-N 248.322 1.744 30 40 BDEB biogenic N#Cc1cc2ccccc2nc1O[C@H]1CCNC1 71386312 VDZAHXGHZGIRGH-LBPRGKRZSA-N 239.278 1.847 30 40 BDEB CC1(C)[C@]2(C)CC[C@]1(C(=O)NO)CC2=O 217592719 DURFECMHOHGJSW-GHMZBOCLSA-N 211.261 1.277 30 40 BDEB C=CCC[C@H](O)CN1CCC[C@@H]([C@H](C)O)C1 230171984 JZDDUWCUHABRTD-XQQFMLRXSA-N 227.348 1.406 30 40 BDEB C=CCN1C(=O)C[C@H]2[C@@H]1CCN2Cc1ccco1 96245849 WGCMFQXHOACCJP-STQMWFEESA-N 246.310 1.641 30 40 BDEB OC[C@H]1CCCCN1[C@H]1/C(=N/O)[C@H]2CC[C@H]1C2 257345281 NNCGJXHCTDUHAH-LJSLWOQOSA-N 238.331 1.462 30 40 BDEB CN1CCCC[C@@H]1COc1cc(C#N)ccn1 88165637 QRKXCEMPQDWXOT-GFCCVEGCSA-N 231.299 1.816 30 40 BDEB C#CCNC(=O)N(CC(C)C)CC(C)C 84511034 GPRDDUCZAOVMMD-UHFFFAOYSA-N 210.321 1.943 30 40 BDEB CC(=O)CC(=O)Nc1ccc(C#N)cc1 16138971 SBPBGZLAWLBLMZ-UHFFFAOYSA-N 202.213 1.476 30 40 BDEB CC(=O)/C(C)=N/Nc1ccccc1[N+](=O)[O-] 16137208 GFWJUFPLNLDBKH-YRNVUSSQSA-N 221.216 1.972 30 40 BDEB COC(=O)/C=C/C(=O)c1cc(C)cc(C)c1O 1672580 HUTNDYKPNDNMIF-SNAWJCMRSA-N 234.251 1.921 30 40 BDEB C=CC[N+]1(CC=C)C[C@H](C)[C@H](O)C[C@H]1C 245380692 HXYOEAIXJQKOJY-YNEHKIRRSA-N 210.341 1.964 30 40 BDEB C=C(CSCC(N)=O)c1ccccc1 1743755 SOUMEWXZUJPUHZ-UHFFFAOYSA-N 207.298 1.918 30 40 BDEB CNCCCNCC#Cc1ccccc1 8376905 NXIAXVNKCNIGHX-UHFFFAOYSA-N 202.301 1.237 30 40 BDEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\O)C(=O)O 100746666 ILLBDUDUKPLSTP-NPXWPFHHSA-N 224.256 1.908 30 40 BDEB CC1CCC(NC(=O)CSCC#N)CC1 36398056 MJLNRJRNRMJXNQ-UHFFFAOYSA-N 226.345 1.938 30 40 BDEB C=CCN(CC(=O)N(C)C)Cc1cccs1 48375480 OQIHGRKUDYPUCN-UHFFFAOYSA-N 238.356 1.824 30 40 BDEB CCn1c(=O)n(CCC#N)c2ccccc21 12870477 NBHIBJFPKRKYDU-UHFFFAOYSA-N 215.256 1.737 30 40 BDEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccc(C)o1 69517730 IJQKTJWLRYZKGX-LLVKDONJSA-N 236.315 1.711 30 40 BDEB N#C[C@H]1CN(Cc2ccccc2)C[C@@H]1C#N 26895079 XIWMQEMWDVQAEC-STQMWFEESA-N 211.268 1.782 30 40 BDEB COC(=O)/C(=N/Nc1ccc(C#N)cc1)C(C)=O 34411408 KVYZSDHPRXIXCV-RVDMUPIBSA-N 245.238 1.088 30 40 BDEB C#CCNC(=O)c1ccc(Br)s1 32678805 KDRLFWATIZCSIH-UHFFFAOYSA-N 244.113 1.874 30 40 BDEB CCOc1cc(C(N)=O)ccc1OCC#N 226361145 VETXTSOKXXXQHE-UHFFFAOYSA-N 220.228 1.087 30 40 BDEB Cc1c(C#N)c(Cl)nc2c1CN(C)CC2 96511123 OCYCNCZSZKGBGG-UHFFFAOYSA-N 221.691 1.903 30 40 BDEB N#Cc1cc(F)c(Br)cn1 238581136 DWFVTKZRLKMTIC-UHFFFAOYSA-N 200.998 1.855 30 40 BDEB C=CCNC(=O)[C@@]12C[C@H]3CC[C@]1(C)[C@@]3(C)CO2 5013059 IKOOIAQNZCTPEI-CABNGKKXSA-N 235.327 1.884 30 40 BDEB CS(=O)(=O)OCc1cccc(Cl)c1 161773819 UBULWZNHTNAELH-UHFFFAOYSA-N 220.677 1.816 30 40 BDEB N#CCSCC(=O)NCC1CCCCC1 40088132 OAZJMFABRBLCPS-UHFFFAOYSA-N 226.345 1.940 30 40 BDEB N/N=C(/Cc1ncc[nH]1)c1ccccc1 33492713 POXPSBMKJVWXKR-GDNBJRDFSA-N 200.245 1.315 30 40 BDEB CCc1ccccc1NC(=O)/C(=N\O)C(C)=O 104287563 NKGHUXASFPRBKC-KAMYIIQDSA-N 234.255 1.607 30 40 BDEB CCO/C=C(\C(=O)OCC)C(=O)C(F)F 57214507 KDVPGBVZKTVEIS-WAYWQWQTSA-N 222.187 1.304 30 40 BDEB Cc1ccsc1/C=N/c1c[nH]c(=O)[nH]c1=O 101091124 NVOLYPHQYZQAES-VZUCSPMQSA-N 235.268 1.184 30 40 BDEB CC1=NOC(=O)/C1=C/c1ccc([N+](=O)[O-])cc1 102935356 BLHMUVYAYXTPCU-UXBLZVDNSA-N 232.195 1.911 30 40 BDEB CN(C)c1cc[n+](CC(=O)c2cccs2)cc1 4950096 VNPQQYCUCONHPT-UHFFFAOYSA-N 247.343 1.985 30 40 BDEB CCOC(=O)c1cnc(C(=O)OCC)c(C#N)c1 71788945 PZLAJLRXHFTQIF-UHFFFAOYSA-N 248.238 1.307 30 40 BDEB N#Cc1ccccc1CN1CCCC1=O 19804782 CMNFBCHXBLLJOB-UHFFFAOYSA-N 200.241 1.681 30 40 BDEB in-vitro Cc1ccc(-n2ncc(C)c(C#N)c2=O)cc1 17117741 LFDLYESWMXTQIY-UHFFFAOYSA-N 225.251 1.721 30 40 BDEB CC(C)(C)C(=O)/C=C(\N)c1ccccn1 17862967 OLTRVMIVQDZHCG-HJWRWDBZSA-N 204.273 1.996 30 40 BDEB C=CCSCC/N=C(/N)N1CCSCC1 95948353 GBWDDSKGONQEAO-UHFFFAOYSA-N 245.417 1.269 30 40 BDEB C[C@H](NC[C@H](O)CN(C)C)c1cccc(C#N)c1 97034513 IIRPFEJBJOXGEY-FZMZJTMJSA-N 247.342 1.131 30 40 BDEB CCOCCCCN/C(=N\C)N1CCCCC1 95397758 CGHZOAOEQNTDBR-UHFFFAOYSA-N 241.379 1.864 30 40 BDEB CNC(=S)N/N=C\c1ccc2c(c1)CCC2 33686090 SSKZTZOOYQMGTL-ZSOIEALJSA-N 233.340 1.603 30 40 BDEB CC(C)(C)OC(=O)N[C@H](C#N)[C@@H]1CCCO1 70453705 FHTZRPPYUMQFCJ-BDAKNGLRSA-N 226.276 1.582 30 40 BDEB C=CCCn1ccc2ccn(C)c2c1=O 156986069 DFMNXZZNDIAYOS-UHFFFAOYSA-N 202.257 1.916 30 40 BDEB N#Cc1c(N)sc2c1C[C@@H](C(=O)O)C2 217899680 TZPXGRASTBADTA-SCSAIBSYSA-N 208.242 1.001 30 40 BDEB COCCn1nc(C(C)(C)C)c(C#N)c1N 225837656 UJFQJOLFEUNHCY-UHFFFAOYSA-N 222.292 1.281 30 40 BDEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1NC[C@H]1CCCO1 257345357 SWFAXNZONMKAJP-HSFMCQGJSA-N 224.304 1.384 30 40 BDEB C#C[C@]1(OC)CCN(C(=O)OC(C)(C)C)C1 606301717 YKMGDNRZBAZJOM-LBPRGKRZSA-N 225.288 1.646 30 40 BDEB C#CCN(C)c1cc(OC)c(OC)c(OC)c1 78876549 KSAATEJTEOFTME-UHFFFAOYSA-N 235.283 1.782 30 40 BDEB O=C(O)C12C[C@@H]3CC(C[C@H](C3)C1)/C2=N\O 108424484 WHCYPTPQWKLIPU-CIQZEJDLSA-N 209.245 1.728 30 40 BDEB CS[C@H](C)CCN/C(N)=N/C[C@H]1CCCO1 65503024 NLAJHTVJBGMMOL-NXEZZACHSA-N 245.392 1.211 30 40 BDEB O=C(O)/C=N/Nc1nc2ccccc2s1 67317231 XKBGWWXWCVFVDD-BJMVGYQFSA-N 221.241 1.779 30 40 BDEB C=CC[C@H](NCCN1CCNCC1)C(C)C 20130071 ILNUCEWDXDXWSO-ZDUSSCGKSA-N 225.380 1.082 30 40 BDEB C[C@@H](C#N)CNC(=O)[C@]1(C)CC1(Cl)Cl 71893494 MDKIBCLMQNLIOU-XPUUQOCRSA-N 235.114 1.846 30 40 BDEB C[C@@H](Cn1cccn1)NC[C@@H](C#N)CCC#N 69877670 WESLLPFQXKSJLR-NWDGAFQWSA-N 231.303 1.305 30 40 BDEB CCOc1ccccc1C/N=C(/N)N1CCCC1 75127456 OWPLGFPROBPLES-UHFFFAOYSA-N 247.342 1.996 30 40 BDEB CCCCCCCNC(=O)C(=O)NCCCC 111501215 FMEDVIZQCZTOHF-UHFFFAOYSA-N 242.363 1.989 30 40 BDEB C#CCNC(=O)NCCSCc1ccccc1 32862888 BGBKJJATMSICTC-UHFFFAOYSA-N 248.351 1.852 30 40 BDEB C#CCn1c(C(C)=O)cc(C(=O)O)c1C 78404548 IBBCSRKRJCOLBE-UHFFFAOYSA-N 205.213 1.331 30 40 BDEB C#CCN(CC#C)C(=O)c1c(O)cc(F)cc1F 95977870 JQLNTEZZXZUTMZ-UHFFFAOYSA-N 249.216 1.379 30 40 BDEB COc1ccc(C(=O)/C=C\C(=O)O)cc1OC 95727045 QUWWWXPLUJFEHM-XQRVVYSFSA-N 236.223 1.527 30 40 BDEB C=C(Cl)CN1CCN(C[C@@H]2CCCO2)CC1 57570958 RJXRJCYAQCRXDU-LBPRGKRZSA-N 244.766 1.536 30 40 BDEB Cc1ccn(CCCC#N)c(=O)c1C#N 97377549 RVLCVIDBCJWECU-UHFFFAOYSA-N 201.229 1.332 30 40 BDEB O=C(/C=N/O)Nc1ccc(F)c(F)c1 550298 VRJNCQNABXEPDC-NYYWCZLTSA-N 200.144 1.363 30 40 BDEB C=CCNC(=O)[C@@H](C)N1CCc2ccccc2C1 32797106 MFONXAGUAAPKSN-GFCCVEGCSA-N 244.338 1.735 30 40 BDEB C#CC(=O)Nc1ccc(C(=O)OCC)cc1 35175977 LSPMCDKZJAREDN-UHFFFAOYSA-N 217.224 1.435 30 40 BDEB C=CCNC(=O)CCc1ccc2c(c1)OCO2 21972889 CNDPVSPXRUQAPC-UHFFFAOYSA-N 233.267 1.650 30 40 BDEB COc1cc2c(cc1OC)C(=O)C(O)=CC2=O 4962995 BXXKPDIPOWURRS-UHFFFAOYSA-N 234.207 1.525 30 40 BDEB CCCCCCCCC(=O)OC[C@H](O)CO 2568190 BYPJBHDBVGRMOF-LLVKDONJSA-N 232.320 1.633 30 40 BDEB O=c1ccccn1C/C(=N\O)c1ccccc1 104139185 NEBICYDVBPHIOZ-WYMLVPIESA-N 228.251 1.727 30 40 BDEB N#CCN1CCC(NC(=O)c2cccs2)CC1 49001514 SKABSLYFHFWPQC-UHFFFAOYSA-N 249.339 1.466 30 40 BDEB C=CCNC(=S)N/N=C/c1cccnc1 6158468 GOMNFWSMAIXFEH-MDWZMJQESA-N 220.301 1.066 30 40 BDEB CC1(C)CC(=O)C(=C2NCCS2)C(=O)C1 16051377 TUGSWROAGWVWSE-UHFFFAOYSA-N 225.313 1.493 30 40 BDEB N#CCOc1ccc(/C=C/C(=O)N2CCC2)cc1 70692922 DHNNSUZTZRDKDO-QPJJXVBHSA-N 242.278 1.834 30 40 BDEB NC1=C(O)C(=O)[C@H](c2cccc(F)c2)O1 72206598 KCWYHDAAPHQGSD-VIFPVBQESA-N 209.176 1.152 30 40 BDEB CO[C@@H]1C(=O)N(c2ccccc2Cl)[C@H]1C=O 218281949 YXNZFJXYTCGKFV-UWVGGRQHSA-N 239.658 1.269 30 40 BDEB CN(C)C(=NCc1cc(C#N)ccc1F)N(C)C 252509600 YREKOTILXTWNSP-UHFFFAOYSA-N 248.305 1.677 30 40 BDEB Cc1ccc([C@@H]2[C@@H](C#N)[C@H]2S(C)(=O)=O)cc1 252514107 BGXARGOQEANOCF-IJLUTSLNSA-N 235.308 1.645 30 40 BDEB C/N=C(\C#N)c1ccc(OC)c(OC)c1 12417375 QPCYOVIEBNCWMU-UKTHLTGXSA-N 204.229 1.646 30 40 BDEB Cc1cc(Nc2ccc(C#N)cc2)nc(N)n1 1675989 LDKAFKDCQRUJLA-UHFFFAOYSA-N 225.255 1.983 30 40 BDEB C[C@@H](C#N)OC(=O)c1ccc([N+](=O)[O-])cc1N 25433355 XEFSDEJBSADEMM-LURJTMIESA-N 235.199 1.246 30 40 BDEB N#Cc1ccsc1NC(=O)[C@@H]1CCCO1 10250904 QHVZOBVASNRHRU-QMMMGPOBSA-N 222.269 1.737 30 40 BDEB C=CCN1C(=O)[C@H]2CC=C(C)C[C@@H]2C1=O 104394455 KJIUXRIHBJRJEP-UWVGGRQHSA-N 205.257 1.514 30 40 BDEB CC(=O)O[C@H](C)[C@@H]1C[C@H]2CN[C@H]1[C@@H](C#N)C2 104097282 NRXRCVBFZCKNDJ-BGOACCFOSA-N 222.288 1.076 30 40 BDEB CC1=Nc2ncnn2/C1=N\Nc1ccccc1 103847645 YXFCCJWSEIKWNA-YBEGLDIGSA-N 226.243 1.658 30 40 BDEB N#Cc1cccc(N2CCCOC2=O)c1 93965171 CSOFHXSGBGAOGX-UHFFFAOYSA-N 202.213 1.905 30 40 BDEB C=C(C)COC(=O)C1CCC(NC(N)=O)CC1 95954935 FLDMKOPXMLUWIZ-UHFFFAOYSA-N 240.303 1.333 30 40 BDEB N#CCCn1ncc2c(O)[nH]c(=S)nc21 36724861 YVGIFFJWKRLONL-UHFFFAOYSA-N 221.245 1.108 30 40 BDEB C#Cc1cccc(OCC(=O)CC(=O)OCC)c1 199774988 MFSFWCNLEHHULC-UHFFFAOYSA-N 246.262 1.569 30 40 BDEB C=C(Br)CNC(=O)[C@@H](N)CC(C)C 96523450 ALTSBWARWSABGK-QMMMGPOBSA-N 249.152 1.385 30 40 BDEB C=C(Cl)Cn1cc([N+](=O)[O-])ccc1=O 32667947 YSGANMHQVXLYRY-UHFFFAOYSA-N 214.608 1.509 30 40 BDEB N#Cc1ccc(N2N=C(C(=O)O)CCC2=O)cc1 37064996 RVAPJJLXJQQCCQ-UHFFFAOYSA-N 243.222 1.126 30 40 BDEB COc1cc2[nH]nc(C#N)c2cc1OC 95635174 CQZODNCIALRSDY-UHFFFAOYSA-N 203.201 1.452 30 40 BDEB in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]2(C=O)C1 259961696 HJAHXDBCKGCCRF-BXKDBHETSA-N 225.288 1.832 30 40 BDEB Oc1nncc(N/N=C/c2cccs2)n1 4135408 AXXSDSRMXJAPFG-RUDMXATFSA-N 221.245 1.085 30 40 BDEB CCN(CC(=O)NCCC#N)Cc1ccccc1 44875210 XPIAPXSHEHEZPC-UHFFFAOYSA-N 245.326 1.538 30 40 BDEB C=CCNS(=O)(=O)/C=C/c1ccccc1 3300102 SCTGXURXLQGCQH-CSKARUKUSA-N 223.297 1.763 30 40 BDEB C#CCNC(=O)CN(CC)c1cc(C)ccc1C 48840115 SVNVDKCFYJQPMF-UHFFFAOYSA-N 244.338 1.879 30 40 BDEB C=CCc1nc(C)c(CC(=C)C)c(=O)[nH]1 5126277 PGIFAXADWYVSPR-UHFFFAOYSA-N 204.273 1.925 30 40 BDEB C#CCOC(=O)c1cccc([N+](=O)[O-])c1 4499392 QJAYKUMLFIVXJO-UHFFFAOYSA-N 205.169 1.385 30 40 BDEB C[C@H](C#N)CNC(=O)[C@]1(C)CC1(Cl)Cl 71893493 MDKIBCLMQNLIOU-SVRRBLITSA-N 235.114 1.846 30 40 BDEB N#C[C@@H](c1cccs1)N1CCOCC1 19901916 VCKYGIVKIJXEGX-VIFPVBQESA-N 208.286 1.645 30 40 BDEB CN(CC(C)(C)O)c1cccc(F)c1C#N 71908247 UPTIZBVUIZBTGU-UHFFFAOYSA-N 222.263 1.904 30 40 BDEB CN(CC#N)CCC(=O)Nc1cccc(F)c1 69739437 NYHIWOPDDQHWHL-UHFFFAOYSA-N 235.262 1.610 30 40 BDEB CC[C@H](C#N)NC(=O)c1ccc(NC2CC2)nc1 71186204 RUCVWFAPTSSNCA-SNVBAGLBSA-N 244.298 1.688 30 40 BDEB CC(=O)[C@@H](C#N)c1ccccc1[N+](=O)[O-] 3847685 QDMWQZBKADZEQS-SECBINFHSA-N 204.185 1.791 30 40 BDEB biogenic CCO/N=C/c1ccc(O)c([N+](=O)[O-])c1 17696093 APQSLBIQFRWWHY-UXBLZVDNSA-N 210.189 1.671 30 40 BDEB CCS(=O)(=O)C/C(=N/O)c1cccc(C)c1 96524466 HANCKZLLUXKZKY-QXMHVHEDSA-N 241.312 1.608 30 40 BDEB COc1cc(C=NO)cc(OC)c1OC 252462232 QVZGKUBQTJBLKI-UHFFFAOYSA-N 211.217 1.521 30 40 BDEB N#CCCN(Cc1ccccn1)C[C@@H]1CCOC1 96417880 UADUKNYZKYSQMN-ZDUSSCGKSA-N 245.326 1.834 30 40 BDEB S=C(NCCS)Nc1ccccc1 5497571 UNPXZTRFZYBIOH-UHFFFAOYSA-N 212.343 1.903 30 40 BDEB C/C(CC(C)C)=N\Nc1nc(C)cc(=O)[nH]1 17003873 AOZYBNVRQPUAAG-NTEUORMPSA-N 222.292 1.912 30 40 BDEB CC[C@H](CO)NC(=O)Nc1ccc(C#N)cc1 32779388 OSZUMXQGLPMTTR-SNVBAGLBSA-N 233.271 1.451 30 40 BDEB Cc1nc(CN(CCC#N)Cc2ccco2)no1 78993217 AMQMSXCGSOPOKF-UHFFFAOYSA-N 246.270 1.887 30 40 BDEB COc1ccc(OC)c2c1C[C@@H]1O[C@H]1C2 103596719 XZIDAWSWGWZKOO-RYUDHWBXSA-N 206.241 1.570 30 40 BDEB in-vitro N#Cc1ncn(CCOc2cccc(F)c2)n1 58175494 VWNGOSRJRJRITH-UHFFFAOYSA-N 232.218 1.368 30 40 BDEB CCO/C=c1/c(=C(C#N)C#N)[nH]c2ccccc12 2288737 UFYVHQKZCCUTLD-FMIVXFBMSA-N 237.262 1.140 30 40 BDEB CC(C)(C)c1ccc(/C=N/OCC(N)=O)cc1 28915041 SCBMNYGVGUTFPS-OVCLIPMQSA-N 234.299 1.820 30 40 BDEB N#CCCn1cnc(-c2ccc([N+](=O)[O-])cc2)n1 46060784 XJKSAWCBCXWMEA-UHFFFAOYSA-N 243.226 1.767 30 40 BDEB C#CCNC(=O)c1ccc(F)cc1Cl 12733923 UCHAYPSJRYFXME-UHFFFAOYSA-N 211.623 1.842 30 40 BDEB CC(C)(C#N)C(=O)Nc1ncccc1F 96013885 JGOFWZQAXGFSOR-UHFFFAOYSA-N 207.208 1.709 30 40 BDEB CCOc1ccccc1OCC(=O)N(C)CC#N 69530798 SOPBGNOYIFZZPX-UHFFFAOYSA-N 248.282 1.446 30 40 BDEB CCN(Cc1ccnc(C#N)c1)C[C@@H]1CCOC1 84777589 DRVRWGOKWCZHCX-ZDUSSCGKSA-N 245.326 1.812 30 40 BDEB C=CCNC(=O)c1c[nH]c2cccc([N+](=O)[O-])c12 95447684 PQTVCPJJGUDOQA-UHFFFAOYSA-N 245.238 1.992 30 40 BDEB C=C1CC(=O)N(c2ccc(F)cc2)C1=O 26441882 LYOWWKLHPCUGIA-UHFFFAOYSA-N 205.188 1.645 30 40 BDEB [N-]=[N+]=Nc1ccc(C[C@@H](N)C(=O)O)cc1 34299994 NEMHIKRLROONTL-MRVPVSSYSA-N 206.205 1.583 30 40 BDEB CCS(=O)(=O)[C@@H]1CC[C@](C#N)(COC)C1 217945224 RDIRPVQSIZLRTG-ZJUUUORDSA-N 231.317 1.130 30 40 BDEB C/N=C(/NC)NCCCO[C@@H](C)c1ccccc1 97199632 VOKBAGPEUOKDJM-LBPRGKRZSA-N 249.358 1.949 30 40 BDEB CCS(=O)(=O)[C@@H]1C[C@@H](C)[C@](C#N)(COC)C1 96532443 NVUTWDVUSHYDFB-GMTAPVOTSA-N 245.344 1.376 30 40 BDEB C=CCN1CCNC[C@@H]1c1ccc(OC)cc1 257279183 OFKAFRFRUGXPCH-CQSZACIVSA-N 232.327 1.828 30 40 BDEB C=C[C@H](O)[C@@H](n1cncn1)C1(Cl)CC1 255187598 FOIRZRUXFQPCRJ-JGVFFNPUSA-N 213.668 1.138 30 40 BDEB COc1ccc(C#CC[C@@H](C)O)cc1OC 95631958 IOANQJKDFXHBNZ-SNVBAGLBSA-N 220.268 1.826 30 40 BDEB CCCN(CC(=O)O)Cc1ccc(C#N)cc1 38021700 WYCSLLPXUAOVJG-UHFFFAOYSA-N 232.283 1.855 30 40 BDEB C[C@@H](C#N)OC(=O)C[C@@H]1CSCCS1 89368636 DFZAVDAGXKLJAR-JGVFFNPUSA-N 231.342 1.680 30 40 BDEB CNC(=O)c1ccc(N[C@H]2CC[C@@H]2C#N)cc1F 1344282146 DNNNUFWHWLGSDK-PELKAZGASA-N 247.273 1.899 30 40 BDEB C[S+](C)/C(=C/S(=O)(=O)O)c1ccccc1 5003727 CYKPKBQHWOKJGK-CSKARUKUSA-O 245.345 1.751 30 40 BDEB Cc1c(C#N)c(N)n(CCN2CCCC2)c1C 12372544 LISWAABGQBQARH-UHFFFAOYSA-N 232.331 1.655 30 40 BDEB C/C(=N\O)c1cc2ccccc2oc1=O 12410289 KCMRZOXMXWFGPX-KPKJPENVSA-N 203.197 1.991 30 40 BDEB C#CCNC(=O)c1ccc(O)c(Cl)c1 19836520 KUSPGLAMCLBNTB-UHFFFAOYSA-N 209.632 1.409 30 40 BDEB N#Cc1cccnc1NCCCN1CCOCC1 19797702 ULCMHJAQGSYVKN-UHFFFAOYSA-N 246.314 1.087 30 40 BDEB CC#CCN1CCC[C@H](COc2ncccn2)C1 1849498402 DYNSVUVVQRLFSK-ZDUSSCGKSA-N 245.326 1.591 30 40 BDEB CCOC(=O)[C@@H]1CCCN(C[C@H](C)C#N)C1 101539188 LAXJEOLWXZNHGL-GHMZBOCLSA-N 224.304 1.421 30 40 BDEB C=C1C[C@H](CCC[C@@H]2CC(=C)C(=O)O2)OC1=O 17024456 LCVMTTYXOXAZFL-PHIMTYICSA-N 236.267 1.900 30 40 BDEB N#Cc1nc2[nH]c3ccccc3c2nc1C#N 216061 ZBNZFIWBIPOBRE-UHFFFAOYSA-N 219.207 1.854 30 40 BDEB CN1CCC(=NOC(=O)c2ccccc2)CC1 1510571 SLAFBLRBCWVVMI-UHFFFAOYSA-N 232.283 1.925 30 40 BDEB CC(=O)C(C(C)=O)=C(N)C(=O)c1ccccc1 1610313 WTFIZXMMUIOZIS-UHFFFAOYSA-N 231.251 1.260 30 40 BDEB COc1ccnc(-n2cccc2C=O)c1C#N 1386078 IKVREFKXPJNUEL-UHFFFAOYSA-N 227.223 1.565 30 40 BDEB in-vitro C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccco1 7891572 CAYXYODDEXVAJS-RIYZIHGNSA-N 232.243 1.507 30 40 BDEB CC(=O)O[C@@H](C)[C@@H]1C[C@H]2CN[C@H]1[C@@H](C#N)C2 104097278 NRXRCVBFZCKNDJ-KDQWQRHNSA-N 222.288 1.076 30 40 BDEB CCN(C[C@@H](C)C#N)C(=O)C1CCOCC1 58617341 HOIPLZLVACUDBE-JTQLQIEISA-N 224.304 1.421 30 40 BDEB C[C@H]1CN(Cc2ccc(C#N)cc2)CCO1 12975394 ZAAVSIIZBDCWIC-NSHDSACASA-N 216.284 1.779 30 40 BDEB C=CCN1CCCC[C@H]1Cn1cccn1 71875250 BHLHAPHEEHKUBB-LBPRGKRZSA-N 205.305 1.924 30 40 BDEB C=CCN1CCN(Cc2nccn2C)[C@H](C)C1 69459736 OVZXYMVXMGBGOV-GFCCVEGCSA-N 234.347 1.112 30 40 BDEB O=CCc1cccc(Br)n1 82049848 GFLWKHILAFJVAT-UHFFFAOYSA-N 200.035 1.586 30 40 BDEB CCOc1cc(C#N)ccc1N1CCOCC1=O 228957077 MOXHPNMKXUVSAN-UHFFFAOYSA-N 246.266 1.320 30 40 BDEB C=CC[C@@H](C(=O)NC(N)=O)c1ccccc1 5601118 JLRPUDKXLPLMOJ-SNVBAGLBSA-N 218.256 1.541 30 40 BDEB CN(C)C(=O)[C@H]1O[C@]1(C)c1ccccc1 1564157 OWJOPPYQVWMODX-ZYHUDNBSSA-N 205.257 1.389 30 40 BDEB CCN(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1 1587068 VGUHMHFCUFNZLH-UHFFFAOYSA-N 247.254 1.971 30 40 BDEB C=CCNC(=O)Nc1ccnn1C(C)C 43452039 XYMZEZIHTNLBHS-UHFFFAOYSA-N 208.265 1.772 30 40 BDEB CCOC(=O)c1nc(C)cc(C)c1C#N 43827559 URBXZTDLXQERON-UHFFFAOYSA-N 204.229 1.747 30 40 BDEB C=CCOc1ccc(CNCCOC)cc1 8469173 UOUAMLWACXOKNW-UHFFFAOYSA-N 221.300 1.987 30 40 BDEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1NCc1ccco1 100964772 NSLUZWCCCMAJIH-ZLRNHXPPSA-N 220.272 1.998 30 40 BDEB C[C@]1(c2ccccc2F)NC(=O)N(CC#N)C1=O 49418794 FWGSZOOJXQYYOO-GFCCVEGCSA-N 247.229 1.116 30 40 BDEB O=C1C=CO[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12 39333656 JNDIWSQURYPIDK-FRRDWIJNSA-N 232.235 1.582 30 40 BDEB CCN(CC#N)C(=O)Cc1ccc(C)nc1 68232165 APFYZQOWTPMPKC-UHFFFAOYSA-N 217.272 1.305 30 40 BDEB C=CCN1CCN(C[C@H](O)C(C)(C)C)CC1 69630568 BJGSTTHESVKNOV-LBPRGKRZSA-N 226.364 1.197 30 40 BDEB C=CCOC[C@H](O)COCc1ccccc1 34431818 UUMPBNVCDYQYSY-ZDUSSCGKSA-N 222.284 1.767 30 40 BDEB in-vitro CC1(C)[C@@H]2C(=O)N(C[C@H]3CO3)C(=O)[C@@]3(C)CC[C@@]213 227047989 OSHDZHWWMWQUSS-QYAIJTBZSA-N 249.310 1.197 30 40 BDEB CS(=O)(=O)c1sc(N)c(C#N)c1C1CC1 96532207 IFLHTRPVISBMEA-UHFFFAOYSA-N 242.325 1.483 30 40 BDEB CN1CCC[C@@H]1COc1ncccc1C#N 259507045 REGQKGINZNOBMU-LLVKDONJSA-N 217.272 1.426 30 40 BDEB C[S+](C)[C@@H](CS(=O)(=O)O)c1ccccc1 5003883 JKOCCWWTBSDZGH-JTQLQIEISA-O 247.361 1.493 30 40 BDEB CCOC(=O)/C(=C\c1ccc(O)cc1)C(C)=O 5591961 NGAAYIDPOBVPMJ-WQLSENKSSA-N 234.251 1.928 30 40 BDEB C=CCNC(=O)c1[nH]nc(C)c1Br 40556023 NXVKPOHYGOZGTA-UHFFFAOYSA-N 244.092 1.396 30 40 BDEB COc1ccccc1CC(=O)N(CC#N)CC#N 1097958 KFLREZVFQXVCKH-UHFFFAOYSA-N 243.266 1.113 30 40 BDEB C=CCN(CC=C)c1ccccc1/C(N)=N/O 42783822 QBZUKGKYUWUQEJ-UHFFFAOYSA-N 231.299 1.960 30 40 BDEB COC(=O)CCc1ccc([C@H]2CO2)cc1 1672699 JGYZKGPUEIXHIZ-LLVKDONJSA-N 206.241 1.864 30 40 BDEB C[N+](C)(C)CCC#CC[N+]1(C)CCCC1 1571285 WGUJGPBOLBEKQO-UHFFFAOYSA-N 210.365 1.327 30 40 BDEB C=CCN1C(=O)NC(=O)[C@H]1c1ccsc1 4991214 VSIGWCONXTZCNM-MRVPVSSYSA-N 222.269 1.527 30 40 BDEB Cc1ccc(/C(=N/N=C(N)N)C2CC2)cc1C 6522822 KDLMYAGPPDXGSK-FOWTUZBSSA-N 230.315 1.691 30 40 BDEB C=CC/N=C(\N)NCc1nc2ccccc2s1 58064494 QDGQZAPUHQWGFH-UHFFFAOYSA-N 246.339 1.887 30 40 BDEB O=C[C@H]1C(=O)Nc2cc(Br)ccc21 100476415 KOINVBRHPOLJCG-SSDOTTSWSA-N 240.056 1.684 30 40 BDEB C/C(O)=N/S(=O)(=O)CCC(C)(C)C 89962753 FWFPPEBPVXBAFP-UHFFFAOYSA-N 207.295 1.729 30 40 BDEB O=C(NO)c1ccccc1Br 19482979 AZPGONYSPBZNAZ-UHFFFAOYSA-N 216.034 1.568 30 40 BDEB Cc1nnc(SC[C@@H](C)CO)c(C#N)c1C 85138356 VHGFKQUJYHBJPX-ZETCQYMHSA-N 237.328 1.686 30 40 BDEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCCCC1 7016053 SMUSHFNEKWTHJN-CYBMUJFWSA-N 237.347 1.527 30 40 BDEB Cc1nc(Br)ccc1/C=N/O 72223987 MMCJBIRSMBTZIA-RUDMXATFSA-N 215.050 1.961 30 40 BDEB Cc1s/c(=N/N=C/c2ccc(O)cc2)[nH]c1O 36643822 GWJYNZJKQLDCMD-WUXMJOGZSA-N 249.295 1.731 30 40 BDEB Cn1c(C#N)cc(N)c1N1CCCCC1 225865012 CMDORKNQRSWRPI-UHFFFAOYSA-N 204.277 1.469 30 40 BDEB CC(C)(C)COB(O)c1ccccc1C#N 198775842 PHELEFXFZKRETQ-UHFFFAOYSA-N 217.077 1.308 30 40 BDEB COC(=O)CCC(=O)c1ccc(C#N)c(F)c1 575361749 CSMOUJPJANBGRC-UHFFFAOYSA-N 235.214 1.833 30 40 BDEB CC/N=C(\NCC)NC[C@]1(C)CCCS1 97227743 VIMBKUHTMFPBJO-NSHDSACASA-N 229.393 1.847 30 40 BDEB CC1(C)OB(c2cc(N)ncc2F)OC1(C)C 307611721 JIXKZGXEWUGBLC-UHFFFAOYSA-N 238.071 1.102 30 40 BDEB CN(C)[C@@H]1CCC[C@H]1Oc1cc(C#N)ccn1 585655205 WSZVUAWSRQBVTK-VXGBXAGGSA-N 231.299 1.815 30 40 BDEB COCCN(CCOC)c1cc(C#N)ccn1 42238072 PEVVOOFWWNHVCM-UHFFFAOYSA-N 235.287 1.052 30 40 BDEB CC1=NNC(=O)/C1=N\Nc1ccc(Cl)cc1 100045326 CRYHRTAQLCEOEN-UHFFFAOYSA-N 236.662 1.614 30 40 BDEB C=CCNC(=O)[C@H](C)N1C[C@@H](C)C[C@H](C)C1 52635497 SOOIGJOETXGTAK-SRVKXCTJSA-N 224.348 1.655 30 40 BDEB N#Cc1c(F)cccc1N1CCOCC1 138979 KDNYXKJTNUCDAL-UHFFFAOYSA-N 206.220 1.534 30 40 BDEB Cc1ccc(C)c(/C(=N/NC(=N)N)C2CC2)c1 3954134 HYZKCQQQYGSTHR-FOWTUZBSSA-N 230.315 1.901 30 40 BDEB in-vitro C[C@@H]1CN(C(=O)C(C)(C)C#N)CC(C)(C)O1 44479180 QTWPQNDMUIRFHE-SECBINFHSA-N 224.304 1.562 30 40 BDEB C/C(=N\NC(N)=S)c1c[nH]c2ccccc12 4579083 BEWPAEFYLHFJAV-VGOFMYFVSA-N 232.312 1.725 30 40 BDEB C#C[C@@H](C)OC(=O)[C@H]1CC(=O)Nc2ccccc21 96442475 JQHLZIUMCVXVHE-KOLCDFICSA-N 243.262 1.677 30 40 BDEB C[C@H](O)[C@H]1CCCN(Cc2ccc(C#N)o2)C1 97162235 WALFROYUPFTHQU-QWRGUYRKSA-N 234.299 1.744 30 40 BDEB C=CCOCc1ccc([N+](=O)[O-])cc1C(=O)O 72209186 WQPBFLFCXFCZMX-UHFFFAOYSA-N 237.211 1.996 30 40 BDEB CC[C@@H](C)n1c(C#N)cc(N)c1N(C)C 225863382 JCNXMWLSJZIISJ-MRVPVSSYSA-N 206.293 1.979 30 40 BDEB CN(CCC#N)c1ccc(/C=N/N)cc1 5611285 ZQLSKTKFVWCTGI-NTEUORMPSA-N 202.261 1.329 30 40 BDEB CCCN/C(N)=N/CCc1cccs1 52041328 UVUKUIISIWZBNX-UHFFFAOYSA-N 211.334 1.605 30 40 BDEB C#CCN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C 2029685 XAPARILERDDUIA-TVQRCGJNSA-N 219.284 1.431 30 40 BDEB Cc1[nH]c2nc3ccccc3n2c(=O)c1CC#N 10325399 KFRCGNYRACJTKJ-UHFFFAOYSA-N 238.250 1.550 30 40 BDEB COC(=O)CS[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965144 GDBLDDLRTLLQRP-FOOUNRKGSA-N 229.301 1.521 30 40 BDEB CC(=O)Nc1nonc1/N=C/c1ccccc1 101661990 HYOALGMYTHQLSL-KPKJPENVSA-N 230.227 1.779 30 40 BDEB N#C[C@H](c1ccccc1)N1CCNCC1 19803231 BHGROGKAGDDTQA-GFCCVEGCSA-N 201.273 1.156 30 40 BDEB in-vitro CCc1ccc(/C=N/N2CCOCC2)cc1 7777567 QWFQZODZGTTXNP-SDNWHVSQSA-N 218.300 1.915 30 40 BDEB N#Cc1c[nH]ccc1=NC(=O)[C@@H]1C[C@H]1C1CCC1 514792102 FHDDLAQOGBZJPD-NWDGAFQWSA-N 241.294 1.750 30 40 BDEB N#Cc1ccc(N2[C@H]3CC[C@H]2CC(O)C3)cn1 135353755 MEQSOGGIZRWNAE-QWRGUYRKSA-N 229.283 1.445 30 40 BDEB COc1ccccc1-c1ccc(=O)n(CC#N)n1 5397077 BZWGXYGQQZINHJ-UHFFFAOYSA-N 241.250 1.442 30 40 BDEB O=[N+]([O-])c1cccc(/C=N/n2cn[nH]c2=S)c1 5411218 LVLYPKMGNVLKPZ-VZUCSPMQSA-N 249.255 1.731 30 40 BDEB Cc1nc(COc2cccc(C#N)c2)no1 20253730 HQKUYUKYPVDKRZ-UHFFFAOYSA-N 215.212 1.829 30 40 BDEB C/C(=N\O)[C@@H](C)N(O)[C@H](C)/C(C)=N/O 102158951 OMVLXJLXWQHOPU-LQMLSWROSA-N 203.242 1.155 30 40 BDEB COC(=O)C(=O)[C@H](C#N)c1ccccc1 2163464 CNYOAFQKKKAQRW-SECBINFHSA-N 203.197 1.036 30 40 BDEB N#Cc1ccc(Cn2ccccc2=O)c(F)c1 11228001 KPCGJDAZWVLBMJ-UHFFFAOYSA-N 228.226 1.907 30 40 BDEB O/N=C/c1ccc(O)c(Br)c1 103866429 KQROGOVYTAGCDD-RUDMXATFSA-N 216.034 1.963 30 40 BDEB COC(=O)[C@@H]1O[C@]1(C)c1cc(F)ccc1F 84324093 IIIWYMBBXZEZEL-GXSJLCMTSA-N 228.194 1.752 30 40 BDEB CC[C@H](C)n1c(C#N)cc(N)c1N1CCOCC1 225868493 VLKSDEAOFPQKPP-JTQLQIEISA-N 248.330 1.750 30 40 BDEB C#C[C@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OC 252509403 YMXKQAVCZFAQFM-QPUJVOFHSA-N 239.271 1.076 30 40 BDEB CNc1nn(-c2cccc(Cl)c2)nc1C#N 256046406 FRSHLMUTWWIPGD-UHFFFAOYSA-N 233.662 1.834 30 40 BDEB COC/C=N\Nc1ccc([N+](=O)[O-])cc1 17160246 QXGKSZXCLMQFIF-POHAHGRESA-N 209.205 1.639 30 40 BDEB N#C[C@@H]1CC=C(c2cccs2)NC1=O 19894601 QHUNZKHWCXZGKB-ZETCQYMHSA-N 204.254 1.749 30 40 BDEB O=S(=O)(/N=C1/CCCN1)c1ccccc1 3327100 XFBFVMHFBPUZAF-UHFFFAOYSA-N 224.285 1.157 30 40 BDEB CN(C)/N=C/c1cc([N+](=O)[O-])ccc1O 35960475 AQJFDRVAPPBQNG-UXBLZVDNSA-N 209.205 1.196 30 40 BDEB COc1ccc([C@H](C#N)C(C)=O)cc1OC 244556 ARYNDDWTAHWCPG-SNVBAGLBSA-N 219.240 1.900 30 40 BDEB N#Cc1cccnc1O[C@H]1CCSC1 585655122 SOSOYUPEAIERRJ-VIFPVBQESA-N 206.270 1.838 30 40 BDEB C=CCn1c(-c2ccc(C)s2)nn(C)c1=O 585650639 CNRUOUAROLOJNB-UHFFFAOYSA-N 235.312 1.805 30 40 BDEB CC(C)NC(=O)[C@@H](C#N)C(=O)C1CCC1 103504876 WHNYDKTTXROUCE-VIFPVBQESA-N 208.261 1.020 30 40 BDEB Cc1cccc(/C=N/c2cnn(C)c2C(N)=O)c1 2786693 WDKYCCZPNVXNNX-VIZOYTHASA-N 242.282 1.578 30 40 BDEB CN(CC(=O)NCCC#N)Cc1cccc(F)c1 48278385 HAFONFQBLOLNSD-UHFFFAOYSA-N 249.289 1.287 30 40 BDEB N#CCOc1ccc(NC(=O)[C@@H]2CCOC2)cc1 48626516 KDAMIEYOZZSSIZ-SNVBAGLBSA-N 246.266 1.564 30 40 BDEB CC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 4299679 PEIVADZHYPWNKK-UHFFFAOYSA-N 205.173 1.425 30 40 BDEB CCOc1ccccc1CCN/C(N)=N/C 69583092 GRGKSHVXTRAKPH-UHFFFAOYSA-N 221.304 1.162 30 40 BDEB COC(=O)c1ccc(C(=O)OC)c(C#N)c1 32223427 XPUSWRWPEQRGGY-UHFFFAOYSA-N 219.196 1.131 30 40 BDEB COC(=O)C#Cc1cc(F)c(F)c(F)c1 70835435 IIRGPUYHBQGYHV-UHFFFAOYSA-N 214.142 1.628 30 40 BDEB CC[C@@H](C)n1c(C#N)cc(N)c1OCCOC 225875815 DILPPFBOWKBQQT-SECBINFHSA-N 237.303 1.938 30 40 BDEB CN(C[C@@]1(C)CO1)C(=O)OC(C)(C)C 42331937 RDLRAUVSOUNKAA-JTQLQIEISA-N 201.266 1.642 30 40 BDEB C=CCCC(=O)N1CC[C@H](OCC2CC2)C1 390831905 VVYFVQHIIDVUNM-LBPRGKRZSA-N 223.316 1.980 30 40 BDEB CNC(=O)c1ccc(N[C@H]2CC[C@H]2C#N)cc1F 1344282149 DNNNUFWHWLGSDK-UFBFGSQYSA-N 247.273 1.899 30 40 BDEB C(=N/n1cnnc1)\c1ccc(N2CCCC2)cc1 1069162 VBWGXMGCTYZKRE-CXUHLZMHSA-N 241.298 1.761 30 40 BDEB COC(=O)c1ccc(OC)cc1OCC#N 2191373 UQZWDCTXMQZUBK-UHFFFAOYSA-N 221.212 1.384 30 40 BDEB NN/C(=N\N=C/c1ccccc1)c1ccccc1 8649820 WKTBTLRYVQJUTG-WJDWOHSUSA-N 238.294 1.931 30 40 BDEB CN1[C@@H]2CC[C@@H]1CN(c1ccc(C#N)nc1)CC2 101489311 VHPRAULUNBLAQK-TZMCWYRMSA-N 242.326 1.626 30 40 BDEB C[C@@H](C(=O)N1CCCCCC1)N(C)CCC#N 20360936 UYZYKIVSCOHJPN-LBPRGKRZSA-N 237.347 1.623 30 40 BDEB CC(=O)C1=C(O)C(=O)N[C@@H]1c1ccc(C)cc1 4453211 AEFVKYPPYPWMOJ-LLVKDONJSA-N 231.251 1.567 30 40 BDEB N#C[C@@H](N)C(=O)Nc1cccc(Cl)c1 199749121 HRKJLHRWKDNXGY-MRVPVSSYSA-N 209.636 1.129 30 40 BDEB O/N=C1/CCCn2c1nnc2C(F)(F)F 96509917 IWIZYJQPOZIIMQ-PQMHYQBVSA-N 220.154 1.269 30 40 BDEB C=CCN1CCC(NC(=O)c2ccco2)CC1 96182317 HTUAHCFDUWYDQH-UHFFFAOYSA-N 234.299 1.660 30 40 BDEB CCOc1cncc(C(=O)N2CC[C@H]3O[C@H]3C2)c1 242728153 YVINNRWSOAZNDM-NEPJUHHUSA-N 248.282 1.094 30 40 BDEB N#CCNC(=O)[C@H]1Cc2cc(Cl)ccc2O1 69444289 KHDAXMPTIAROPO-SNVBAGLBSA-N 236.658 1.283 30 40 BDEB C#CCNC(=O)NCc1ccc(F)c(Cl)c1 101624078 PKLRDNKQNUSBIA-UHFFFAOYSA-N 240.665 1.912 30 40 BDEB C=C(C)C[C@@](O)(C(=O)OC)C(F)(F)F 16159236 HMDKXEVTOYZRSE-SSDOTTSWSA-N 212.167 1.419 30 40 BDEB in-vitro C=C(C)C(=O)N1CC[C@H]2C[C@]21C(=O)N1CCCC1 2056224971 LGYVITJJRDHCQG-SMDDNHRTSA-N 248.326 1.176 30 40 BDEB N#Cc1[nH]c(=O)n(-c2ccc(Cl)cc2)c1N 1638900 GLSYKEBJFKRXOC-UHFFFAOYSA-N 234.646 1.273 30 40 BDEB CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1 3916310 NICJCIQSJJKZAH-AWEZNQCLSA-N 246.306 1.666 30 40 BDEB investigational CSC(=S)N/N=C\c1ccccc1O 56672715 SATLYQNFXURMCO-POHAHGRESA-N 226.326 1.964 30 40 BDEB C#C[C@H](C)OC(=O)c1cc(C(C)C)[nH]n1 96442424 QWAHQNUIIIDOBB-QMMMGPOBSA-N 206.245 1.712 30 40 BDEB CCN(/C=N/S(=O)(=O)c1ccccc1)CC 16043317 ZCVVBUUMRYLNCS-ZRDIBKRKSA-N 240.328 1.745 30 40 BDEB CC(=O)c1c(C)[nH]c(C(=O)NCC#N)c1C 71850348 OIESCEBADCRCIB-UHFFFAOYSA-N 219.244 1.088 30 40 BDEB C/N=C1\SC[C@@](C)(/C=N/OC(=O)NC)S1 17282185 RDNZMZNTBQJYKJ-ORIYKJSUSA-N 247.345 1.553 30 40 BDEB CN1CCC(C#N)(NC(=O)C[C@@H]2C=CCC2)CC1 95356893 OPPBCMTUCNRPLZ-GFCCVEGCSA-N 247.342 1.447 30 40 BDEB N#Cc1cnc(Nc2ccccc2F)nc1N 78400878 OYSPDVVLAITOCC-UHFFFAOYSA-N 229.218 1.813 30 40 BDEB Cc1cc(N2CCN(C)CC2)ncc1C#N 72223595 GRNQSQDZJGNIFR-UHFFFAOYSA-N 216.288 1.014 30 40 BDEB C#C[C@H]1COCCN1C(=O)OC(C)(C)C 90628160 UCNLYXLRSYTFSG-VIFPVBQESA-N 211.261 1.256 30 40 BDEB C=CCN1CCC2(CCN(CC3CC3)CC2)C1=O 96046833 BVHZSLDLYNDMIG-UHFFFAOYSA-N 248.370 1.897 30 40 BDEB CNC(=NC[C@@H]1Cc2ccccc21)NC 252495055 OLTSWARMLLAOIQ-JTQLQIEISA-N 203.289 1.121 30 40 BDEB C#CC(C)(C)N1CCC(=O)[C@H]2CCC[C@@H]21 19626599 FZSAALMSLBQPTN-QWRGUYRKSA-N 205.301 1.842 30 40 BDEB CCOC(=O)CCC[n+]1cccc(C#N)c1 1592453 RCWKSZSEHDRPEV-UHFFFAOYSA-N 219.264 1.189 30 40 BDEB C1[C@H]2C3C(C4C3[C@H]3C[C@H]4[C@H]4O[C@H]34)[C@H]1[C@H]1O[C@H]21 104146314 GRUYMPCCSKMLJH-LNPLNJTISA-N 216.280 1.299 30 40 BDEB N#Cc1c2c(c(=S)n(N)c1N)CCCC2 2275896 YUDMVOZDGNWMAH-UHFFFAOYSA-N 220.301 1.264 30 40 BDEB O=C1NN=C(c2ccccc2)[C@@H]1CCCS 100537438 BQSYIMJSEIBWQD-JTQLQIEISA-N 234.324 1.847 30 40 BDEB Cn1[nH]c2c(cnc3c(C#N)cccc32)c1=O 64873740 PVXGJDSQBOQCRB-UHFFFAOYSA-N 224.223 1.286 30 40 BDEB CC1(C)OB([C@H](N)CCCCO)OC1(C)C 307455157 WZZTWVLZTVFPKN-SECBINFHSA-N 229.129 1.108 30 40 BDEB C=CCNC(=O)[C@H](C)Sc1nccn1C 7119076 ROHKKRYPMOTFJV-QMMMGPOBSA-N 225.317 1.203 30 40 BDEB C#CCNC(=O)C1=NO[C@@H](c2ccccc2)C1 49084266 IRCSWFYRFYTHIV-GFCCVEGCSA-N 228.251 1.253 30 40 BDEB COC(=O)C1CN(c2ccc(C#N)cc2)C1 95704893 ZPLUXMDLSJMFBY-UHFFFAOYSA-N 216.240 1.167 30 40 BDEB COCCNC(=S)N/N=C1/C=C(C)CC1 6299800 DJWZREWDPZOPGG-FMIVXFBMSA-N 227.333 1.193 30 40 BDEB C/N=C1\SC[C@](C)(/C=N/OC(=O)NC)S1 100703073 RDNZMZNTBQJYKJ-XFYPIBPQSA-N 247.345 1.553 30 40 BDEB COc1ccc([C@@H](CNCCC#N)N(C)C)cc1 22037953 CARWOZBDQGZOLF-CQSZACIVSA-N 247.342 1.801 30 40 BDEB CC(=O)Nc1ccccc1OCC[C@@H]1CO1 40448129 BJWFINRNCFGNMO-SNVBAGLBSA-N 221.256 1.813 30 40 BDEB CCOC(=O)/C(CN1CCCCC1)=N\OC 20405032 PKRAGYOYWDSBIX-BENRWUELSA-N 228.292 1.038 30 40 BDEB CCOC(=O)C[C@H](C#N)c1ccncc1 57492238 PEILNCKUHDASEG-SNVBAGLBSA-N 204.229 1.642 30 40 BDEB N#CCNC(=O)c1csc(-c2ccco2)n1 58203421 MOWJBYQEFNTSMT-UHFFFAOYSA-N 233.252 1.656 30 40 BDEB CC(C)CS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1C 84686935 PYUNTHCIOGKZAE-JGVFFNPUSA-N 219.306 1.585 30 40 BDEB Cc1cc(N/N=C/c2ccccc2)nc(N)n1 4844480 ZXIASIWEZRKIRJ-RIYZIHGNSA-N 227.271 1.813 30 40 BDEB C=CC1CCN(C(=O)CCCC(=O)OC)CC1 97141973 GIZQUVFPXBWHNM-UHFFFAOYSA-N 239.315 1.754 30 40 BDEB COC(=O)C#Cc1ccc(Br)cc1 345413 WNFQGEHRFXJKKS-UHFFFAOYSA-N 239.068 1.974 30 40 BDEB C=CCNc1ccc(C(=O)NCC)cc1N 133121991 AYIWXVALEUORIX-UHFFFAOYSA-N 219.288 1.616 30 40 BDEB COC(=O)[C@H](C#N)C(=O)c1cccc(Cl)c1 137659620 SUOOBNFSYBNWBW-SECBINFHSA-N 237.642 1.835 30 40 BDEB N#Cc1nc(N2CCC[C@@H]2CO)ccc1Cl 96429410 JCJOJYGVVKCBPS-MRVPVSSYSA-N 237.690 1.568 30 40 BDEB CO[C@@H]1CN(Cc2ccccc2)C[C@H]1C#N 247888695 SOLPCAZFMKATMV-CHWSQXEVSA-N 216.284 1.657 30 40 BDEB Cc1cc(/C=N/O)cc(C)c1OS(C)(=O)=O 256052216 MKNFIVYMZZKKTJ-IZZDOVSWSA-N 243.284 1.450 30 40 BDEB CC1(C#N)CN(C(=O)c2cncc(F)c2)C1 280485297 OIIGERMBCHKEKG-UHFFFAOYSA-N 219.219 1.206 30 40 BDEB N#Cc1cnc(SC(F)(F)F)cn1 95918426 MEXCFVWLOKBEHN-UHFFFAOYSA-N 205.164 1.960 30 40 BDEB NN/C(N)=N/c1cccc2ccccc12 5935254 VLIRVBQDHLENHI-UHFFFAOYSA-N 200.245 1.249 30 40 BDEB CNC(=S)N(CCC#N)c1ccccc1 16189309 NTEJRSIYZSBOMS-UHFFFAOYSA-N 219.313 1.911 30 40 BDEB CC(=O)c1cc(C#N)c(N2CCOCC2)nc1C 20218928 DXSPULDALBDMTK-UHFFFAOYSA-N 245.282 1.301 30 40 BDEB COC(=O)C(C)(C)[n+]1c(C)cc(C)cc1C 1598297 OWIOSQVQXTTYCH-UHFFFAOYSA-N 222.308 1.807 30 40 BDEB N#Cc1ccccc1NC(=O)CSCCO 7198237 RFUXHAUTJGJXBT-UHFFFAOYSA-N 236.296 1.222 30 40 BDEB C[C@H](NC(=O)CC#N)[C@@H]1C[C@@H]2CC[C@@H]1C2 100157724 LFQOMKVFNXQTFL-ZDCRXTMVSA-N 206.289 1.841 30 40 BDEB C=CCNC(=O)C(=O)Nc1cccc(C)c1 2993339 GPTVQQIWEXFWEH-UHFFFAOYSA-N 218.256 1.236 30 40 BDEB Cc1nnc(N2CC[C@H](N(C)C)C2)c(C#N)c1C 71140023 CYMVWJNYYYPHOL-NSHDSACASA-N 245.330 1.105 30 40 BDEB C=CCN1C(=O)N/C(=C/c2ccco2)C1=O 409142383 KCFQDLVARGKWLF-VQHVLOKHSA-N 218.212 1.358 30 40 BDEB CC1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)CC1 7016450 XYTSVFMLANIIGG-AWEZNQCLSA-N 249.358 1.527 30 40 BDEB N#Cc1ccccc1N1CCC[C@@H](O)C1 40419695 QNWBQCKIJVDXIA-LLVKDONJSA-N 202.257 1.519 30 40 BDEB in-vitro C=C(C)CCOC(=O)c1c(C)nn(C)c1OC 78949206 UJIBJTPLXYCRPW-UHFFFAOYSA-N 238.287 1.860 30 40 BDEB CC(=O)CSCC(=O)N[C@@](C)(C#N)C1CC1 81273414 OYIJKNAFRMJHDZ-NSHDSACASA-N 240.328 1.117 30 40 BDEB C[C@H](C#N)NC(=O)c1sccc1OC(F)F 78500267 SNJJPRCQEFESIE-RXMQYKEDSA-N 246.238 1.991 30 40 BDEB N#Cc1ccc(SCC(=O)O)c([N+](=O)[O-])c1 16384391 WBXYBYQOSUUERL-UHFFFAOYSA-N 238.224 1.643 30 40 BDEB COc1cc([N+](=O)[O-])cc(/C=N/CCC#N)c1O 13915566 UFSJHTOFNNDLFS-NTUHNPAUSA-N 249.226 1.642 30 40 BDEB C=C(C(=O)O)[C@@H](CCCC[C@H](C)O)C(=O)O 14454756 SPTZQYLKDFWPGO-IONNQARKSA-N 230.260 1.269 30 40 BDEB biogenic,in-vitro NC(=S)N/N=C1/CCc2ccccc21 17421318 WFHFUKVEUQNVSI-XFXZXTDPSA-N 205.286 1.170 30 40 BDEB C[C@H]1CN(Cc2ccccc2C#N)CCO1 19426497 WOKSLUKXNBAJJQ-NSHDSACASA-N 216.284 1.779 30 40 BDEB C#CCNC(=O)N(C)C1CCC(OC)CC1 104081887 QCPXMSXGBUWODG-UHFFFAOYSA-N 224.304 1.219 30 40 BDEB C=CCOc1ccccc1C(=O)Nc1nc[nH]n1 23140640 GYVHTVRGJOGPGC-UHFFFAOYSA-N 244.254 1.622 30 40 BDEB CC1CC(=O)C(=C2N[C@H]3CCCC[C@@H]3N2)C(=O)C1 10385499 AGRPWCUSYRMZEE-UWVGGRQHSA-N 248.326 1.270 30 40 BDEB COCc1ccccc1C(=O)N[C@@H](C)CC#N 58393902 JWVQVPMEQLKQME-JTQLQIEISA-N 232.283 1.865 30 40 BDEB O=c1[nH]cc(/N=C/c2ccc(Cl)cc2)c(=O)[nH]1 17948820 XBHOUNODMZZTMZ-WLRTZDKTSA-N 249.657 1.467 30 40 BDEB C=C(C)C1=NN[C@H]2CC(C)(C)CC(=O)[C@H]12 228930211 PRTIATIGSHEICH-WCBMZHEXSA-N 206.289 1.896 30 40 BDEB CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(O)C(=O)[C@@H]12 226644626 KEUDCDGBJILYHA-GIFSMMMISA-N 249.310 1.989 30 40 BDEB COc1ccc(COCC#N)c(OC)c1 199552343 PPGOWKKPDLYTTD-UHFFFAOYSA-N 207.229 1.744 30 40 BDEB Cc1cc(=O)[nH]c(N/N=C/[C@H]2CC=CCC2)n1 12496177 OSVTXCNZJBPEOQ-XNFYSYIQSA-N 232.287 1.832 30 40 BDEB N#Cc1ccc(C(=O)NCC[C@H](O)C2CC2)cc1 77107506 FRSCFJVBRZYWGO-ZDUSSCGKSA-N 244.294 1.449 30 40 BDEB C=C(COc1cccc(OC)c1)C(=O)O 69906827 WUNSXVJBLDXUFD-UHFFFAOYSA-N 208.213 1.715 30 40 BDEB NC(=O)c1ccc(/N=C/c2ccc[nH]2)cc1 267927 FXZGYYXKZWNUSY-OVCLIPMQSA-N 213.240 1.864 30 40 BDEB COc1cc(CC#N)c(OC)cc1CC#N 86791 ITOCIRIGKGMWME-UHFFFAOYSA-N 216.240 1.836 30 40 BDEB C=CCOC[C@@H](O)CN1CCC(C)CC1 1640260 RBGLNWZTHGTSGY-LBPRGKRZSA-N 213.321 1.282 30 40 BDEB COC[C@H](C)NC(=S)N/N=C1\C=C(C)CC1 56696181 PUPRGKRCRPQCQS-FWSONLODSA-N 241.360 1.582 30 40 BDEB Cc1cc[n+](CC(=O)N2CCCCC2)c(C)c1 2071932 FASOLTLYYYLHEF-UHFFFAOYSA-N 233.335 1.603 30 40 BDEB N#C[C@H](C(=O)C[n+]1ccccc1)c1ccccc1 28114509 KNCJEVMFZORHIJ-AWEZNQCLSA-N 237.282 1.851 30 40 BDEB C=CCOc1cccc(NC(=O)COC)c1 55722541 BIDBMAPRABQKFG-UHFFFAOYSA-N 221.256 1.836 30 40 BDEB CCC(=O)NN1C[C@@]2(C)[C@H]3CC[C@@]2(C)[C@@]1(C#N)C3 103182897 ZFJNECOXRSUBOI-DEQVHRJGSA-N 247.342 1.832 30 40 BDEB CC(C)(C)[S@](=O)/N=C/c1cccnc1 59127795 BMQNAHRVOYMEED-CEFACKQISA-N 210.302 1.963 30 40 BDEB N#Cc1ccc(N2CCC[C@@H](C(=O)O)C2)c(F)c1 15443581 LWDBBCSJQOJONX-SNVBAGLBSA-N 248.257 1.998 30 40 BDEB CCOCCCNC(=O)c1ccc(C#N)cc1 17401240 NPSUMSFXWXSUGQ-UHFFFAOYSA-N 232.283 1.715 30 40 BDEB COc1ccc([C@H]2CC(=O)C=C(N)C2)cc1OC 22127130 BKDIQRJGHFJKRG-SNVBAGLBSA-N 247.294 1.993 30 40 BDEB CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@H]1C=O 225667416 BKLOZBLSQNNRAM-HBNTYKKESA-N 242.271 1.151 30 40 BDEB C=CCOc1[nH]nc(C)c1CC(=O)OCC 225792962 BFGVESIAKORJRT-UHFFFAOYSA-N 224.260 1.389 30 40 BDEB Cc1nc(C#N)c(C#N)n1CCOCC1CC1 97104462 QKBXEWQNKJMRSW-UHFFFAOYSA-N 230.271 1.361 30 40 BDEB COc1ccc(B2OC(C)(C)C(C)(C)O2)o1 198747574 JATVIVGOUHHYAT-UHFFFAOYSA-N 224.065 1.587 30 40 BDEB in-vitro O/N=C(/C[n+]1ccccc1)c1ccccc1 16943659 HPXLZTMUZHIHOW-YPKPFQOOSA-O 213.260 1.853 30 40 BDEB COc1ccc(/C=N/S(C)(=O)=O)cc1 2566473 CVXIFYPLOFIBJL-JXMROGBWSA-N 213.258 1.074 30 40 BDEB C=C1CCN(CCCN2CCOCC2)CC1 390833014 APRIZQNYMRZRQT-UHFFFAOYSA-N 224.348 1.361 30 40 BDEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/NC(N)=O 100364376 IQBUONXEACXFBM-UCNCVTQBSA-N 222.288 1.564 30 40 BDEB COc1ccc(NC(=O)/C=N/O)c([N+](=O)[O-])c1 61997404 CMLIEFWWLSDKND-BJMVGYQFSA-N 239.187 1.002 30 40 BDEB CN(CCC#N)C(=S)NCCc1ccccc1 3394714 CVFWAICPYIIFAM-UHFFFAOYSA-N 247.367 1.949 30 40 BDEB O=C[C@@H]1CN(Cc2ccccc2)CCO1 20443382 MFMQDDHBWDYTLL-LBPRGKRZSA-N 205.257 1.086 30 40 BDEB C#CCOc1cccnc1Br 83454566 QMEBINVULARNSF-UHFFFAOYSA-N 212.046 1.856 30 40 BDEB in-vitro N#Cc1cnc(SC2CCCC2)nc1N 72280602 MMBFNLARCBMKRQ-UHFFFAOYSA-N 220.301 1.965 30 40 BDEB CCCCNc1ncnc2c1cnn2CCC#N 97200058 IRFVNTBIBGLCHS-UHFFFAOYSA-N 244.302 1.952 30 40 BDEB C/N=C1/S/C(=C/c2ccoc2)C(=O)N1C 408929112 HEANTAGTTIXLLI-JBSGUNFDSA-N 222.269 1.812 30 40 BDEB CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C=O 75824229 AOVSULZRHILJIN-ZETCQYMHSA-N 235.230 1.830 30 40 BDEB COc1ccc(S(=O)(=O)OC)cc1Cl 33859632 WZNOBDRWDCHFMY-UHFFFAOYSA-N 236.676 1.684 30 40 BDEB C#CCN(C)Cc1ccc2c(c1)OCO2 32154613 SGRNTWZMVNGHLS-UHFFFAOYSA-N 203.241 1.480 30 40 BDEB COC(=O)[C@@H]1O[C@@]12CCCc1ccccc12 84324081 OHHXEDCZXUCWAH-WCQYABFASA-N 218.252 1.790 30 40 BDEB C[C@H](C=O)c1ccc(S(C)(=O)=O)cc1 84324959 AFSSQBUOSYCCOG-MRVPVSSYSA-N 212.270 1.393 30 40 BDEB CCNC(=NCCOC1(C)CCC1)NCC 195544347 DMRONUBMFTZCQB-UHFFFAOYSA-N 227.352 1.521 30 40 BDEB N#CCN1CCN(c2ccccc2O)CC1 26466883 LOPQPZWMFSCDQO-UHFFFAOYSA-N 217.272 1.038 30 40 BDEB C=CC[C@@]1(C(=C)C)C(=O)N=C(S)NC1=O 5426909 SSUYWHMIJSBCCK-UHFFFAOYSA-N 224.285 1.067 30 40 BDEB CCCC(=O)/C(=C/OCC)C(=O)OCC 2555780 LECIVGGFOMFFFQ-HJWRWDBZSA-N 214.261 1.839 30 40 BDEB N#CC1(C(=O)NCCOc2ccc(F)cc2)CC1 49026626 ROSCTYFIZVKBGE-UHFFFAOYSA-N 248.257 1.624 30 40 BDEB COC(=O)/C(C#N)=N\Nc1ccc(Cl)cc1 12403996 PAKZUHNGLQZXKB-ZROIWOOFSA-N 237.646 1.804 30 40 BDEB CC1(C)C[C@@]2(CCO1)OC(=O)C[C@@H]2C#N 306574 QZJSYBFUNQXYIL-LDYMZIIASA-N 209.245 1.401 30 40 BDEB biogenic COC(=O)[C@H]1CC(C)(C)N(OC(C)=O)C1(C)C 9223 KSWKLBFXRCFELO-SECBINFHSA-N 243.303 1.517 30 40 BDEB in-vitro C/C(=N\NC(N)=S)[C@H]1C[C@H]2CC[C@@H]1C2 4566327 CNMKSHVOZNSRQB-BFAHMILYSA-N 211.334 1.632 30 40 BDEB CCOC(=O)/C(C#N)=N/Nc1ccc(C)cc1 2029835 LJJWDVKQLWYWDW-RVDMUPIBSA-N 231.255 1.850 30 40 BDEB O=C(c1cccc2[nH]ccc12)N1CC[C@H]2O[C@@H]2C1 103719137 MRKRJMGGKFORPG-CHWSQXEVSA-N 242.278 1.781 30 40 BDEB CN(C(=O)OCc1ccccc1)[C@H]1CO1 114278842 OWUWFJJXQAWCIN-SNVBAGLBSA-N 207.229 1.611 30 40 BDEB CC1CC(=O)C(=C2N[C@@H]3CCCC[C@H]3N2)C(=O)C1 10385504 AGRPWCUSYRMZEE-NXEZZACHSA-N 248.326 1.270 30 40 BDEB N#Cc1cccc(OC2CCNCC2)c1 12359871 ZVXXHZKEDUZNMJ-UHFFFAOYSA-N 202.257 1.689 30 40 BDEB in-vitro Cc1ccsc1/C=N/[C@@H]1CCS(=O)(=O)C1 16741748 OTXJGOYSHPKZMH-VKRGWIQLSA-N 243.353 1.663 30 40 BDEB C[C@H](CC#N)NC(=O)[C@H]1COc2ccccc21 70379845 XUPQWVBQCNIDGL-KOLCDFICSA-N 230.267 1.581 30 40 BDEB CC(=O)C(=CN1CCCCCC1)C(C)=O 4267335 NHDSZWBFKQDRBJ-UHFFFAOYSA-N 209.289 1.924 30 40 BDEB biogenic CS(=O)(=O)Nc1ccccc1CC#N 90568611 YHHDVFAYFWDZCS-UHFFFAOYSA-N 210.258 1.124 30 40 BDEB C=CCN1CC[C@@H]2[C@@H]1CCN2c1ncc(F)cn1 96184331 RSUKHAWZLPZCOT-NWDGAFQWSA-N 248.305 1.455 30 40 BDEB C=CCC[C@H](O)CN1CCC[C@H](C)[C@@H]1CO 252487510 YPBAZLVAFLAQDD-AVGNSLFASA-N 227.348 1.406 30 40 BDEB N#Cc1cccc(C(=O)N2CC[C@H](C(=O)O)C2)c1 62117445 QYFTYPSWBWMUPY-NSHDSACASA-N 244.250 1.105 30 40 BDEB CC/N=C(/NCC)NCc1ccsc1 195529781 BEUMEAJUXONKBC-UHFFFAOYSA-N 211.334 1.823 30 40 BDEB N=C(N)N/N=C\c1ccc(Br)cc1 31342776 ONHBRYWYNVUGHT-XGICHPGQSA-N 241.092 1.266 30 40 BDEB C[C@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@H](C)O1 3376744 CALYGARLYTUXTQ-QWRGUYRKSA-N 244.294 1.808 30 40 BDEB C[C@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H](C)O1 12409089 CALYGARLYTUXTQ-PHIMTYICSA-N 244.294 1.808 30 40 BDEB CCCn1nnnc1COc1ccccc1C#N 40464855 LFLBIGDMMNWTAH-UHFFFAOYSA-N 243.270 1.534 30 40 BDEB C#C[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1 32178181 PLOONFHELCAORZ-QMMMGPOBSA-N 219.196 1.773 30 40 BDEB C=CCn1c(CO)nc2cc([N+](=O)[O-])ccc21 244214 NERTXHNPVJQTPC-UHFFFAOYSA-N 233.227 1.623 30 40 BDEB N#CCCn1ncc2c(Cl)ncnc21 36667476 JKGAHXLJDMNGLR-UHFFFAOYSA-N 207.624 1.393 30 40 BDEB in-vitro C#CCN(CCC(N)=O)c1cccc(C)c1 69373071 OOWMFVJGAAPCHL-UHFFFAOYSA-N 216.284 1.310 30 40 BDEB C=C(Cl)CN1C[C@@H](C(=O)OC)O[C@H](C)C1 89496875 NESJBLWETUPOSI-BDAKNGLRSA-N 233.695 1.001 30 40 BDEB N#CCNC(=O)CCCc1ccc(O)cc1 95975669 OEQYEMMGJXDRCY-UHFFFAOYSA-N 218.256 1.355 30 40 BDEB CCCn1cccc1/C=N/OCC(=O)O 85610114 ZRNLTXKKKYZSOC-YRNVUSSQSA-N 210.233 1.333 30 40 BDEB COc1ccc(NC(=O)/C=N/O)c(Cl)c1 17301272 GRSYEABXQWAIBV-VZUCSPMQSA-N 228.635 1.747 30 40 BDEB CCO/C=N\NS(=O)(=O)c1ccc(C)cc1 5440222 DWUPLMPXBKERFC-FLIBITNWSA-N 242.300 1.253 30 40 BDEB C=C(C)C(=O)N1CC[C@H]2C[C@@]21C(=O)NC1CCC1 2056225202 HMCBWLAPHVEBAB-HZMBPMFUSA-N 248.326 1.222 30 40 BDEB CSc1ccc(OC[C@H]2O[C@@H]2O)cc1 1624623 UYBBRHDKOYCCIJ-ZJUUUORDSA-N 212.270 1.505 30 40 BDEB COC(=O)c1cc(C#N)c(OC(C)C)nc1C 1382956 OZGWVFAODPUOEL-UHFFFAOYSA-N 234.255 1.836 30 40 BDEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\NC(N)=O 100364374 IQBUONXEACXFBM-PPSQRDDLSA-N 222.288 1.564 30 40 BDEB CO[C@@H](C)/C(O)=N/S(=O)(=O)C1CCCCC1 49514025 SWESXUNZUPAEFI-QMMMGPOBSA-N 249.332 1.640 30 40 BDEB Nc1ccncc1/C(=N/O)c1ccccc1 4473052 PPFBNKWEGZCLQJ-NTCAYCPXSA-N 213.240 1.890 30 40 BDEB N#Cc1ccc(S(=O)(=O)N2CCCC2)cc1 7308297 OQTRYSSJSADCFK-UHFFFAOYSA-N 236.296 1.343 30 40 BDEB in-vitro CN(C)C(=NCCCNc1ccccn1)N(C)C 170905276 GFODDYDNBQNSIS-UHFFFAOYSA-N 249.362 1.363 30 40 BDEB Cc1ccc([C@H](C#N)N2CCN(C)CC2)o1 28404180 FDXGXCUTCSLKRY-NSHDSACASA-N 219.288 1.400 30 40 BDEB N#Cc1ccc(N2CCCCC2=O)c(C=O)c1 199770654 YMAFKRAIGQWAPL-UHFFFAOYSA-N 228.251 1.888 30 40 BDEB COc1ccc(C#N)cc1Cn1ncsc1=O 97101543 XSNBMEFLXPCUPV-UHFFFAOYSA-N 247.279 1.233 30 40 BDEB N#Cc1ccc(-n2nnc3ccccc32)nc1 5338707 VDTQAZRAPOTXCT-UHFFFAOYSA-N 221.223 1.687 30 40 BDEB C=CCC1(CCCC)C(=O)NC(=O)NC1=O 5647333 RRWVWLGUQPLOMY-UHFFFAOYSA-N 224.260 1.105 30 40 BDEB C/N=C(/N)SCCCCCS/C(N)=N/C 5833823 BRYNSSPARMKHBJ-UHFFFAOYSA-N 248.421 1.512 30 40 BDEB C[C@H]1C/C(=N/CCCN(C)C)[C@H](C)CN1C 13773707 WXBSYPBNTYUKFU-XWMVSFSJSA-N 225.380 1.739 30 40 BDEB C=C[C@@H]1CCC[S@+]1CC(=O)OCC 17128250 CHEHJYGTGGYZQS-NOZJJQNGSA-N 201.311 1.516 30 40 BDEB CN(CCC#N)C(=O)c1c(F)cccc1F 19833681 NPCUULDTMOYMOU-UHFFFAOYSA-N 224.210 1.950 30 40 BDEB CN(C[C@H]1CCOC1)c1cc(C#N)ccn1 283765351 NSPPBMCROKFJKY-LLVKDONJSA-N 217.272 1.426 30 40 BDEB CSc1ccc(/C=N\NC(N)=S)cc1 33307877 DIOXACGFGYGYPY-WDZFZDKYSA-N 225.342 1.576 30 40 BDEB CCc1nc(-c2ccccc2O)nn1CC#N 85432386 BIMIJIAAEXDWSB-UHFFFAOYSA-N 228.255 1.737 30 40 BDEB Cc1nc(C#N)c(C#N)n1COC(=O)C(C)(C)C 195578463 GKFYWSBKSQPASO-UHFFFAOYSA-N 246.270 1.482 30 40 BDEB C=C(C)CN/C(N)=N\CCc1ccc(OC)cc1 252508102 XCWAIYKOVYBVGQ-UHFFFAOYSA-N 247.342 1.718 30 40 BDEB Cc1ccc(C#N)c(N2CCOCC2)c1 51596965 BKRFXPXORODWEZ-UHFFFAOYSA-N 202.257 1.703 30 40 BDEB in-vitro N#Cc1ccc(NC[C@@H]2CCCOC2)nc1 38046386 BDQQEVCYYODJMV-NSHDSACASA-N 217.272 1.792 30 40 BDEB C=CCCC[C@H](C)NC1CS(=O)(=O)C1 308656509 OJLCCAQZIKEYTB-VIFPVBQESA-N 217.334 1.118 30 40 BDEB C=CCc1ccc2c(c1)O[C@H](CO)CO2 4537673 YAODEEPXUUXMDR-SNVBAGLBSA-N 206.241 1.547 30 40 BDEB CO[C@@H](C)C(=O)N[C@@H](C#N)C1CCCCC1 96451384 FFVLQKHESHZDBR-ONGXEEELSA-N 224.304 1.610 30 40 BDEB Cc1cccc(NC[C@H]2CCN(CC#N)C2)n1 97200900 ADIVSXSXNKBIJI-GFCCVEGCSA-N 230.315 1.647 30 40 BDEB Fc1ccc(COC[C@@H]2CO2)c(F)c1 95096153 MZNHVTRGOYTTND-SECBINFHSA-N 200.184 1.880 30 40 BDEB N#Cc1cnc(N)nc1Cc1ccc(F)cc1 96525845 WSYWHKWLLHFMFQ-UHFFFAOYSA-N 228.230 1.660 30 40 BDEB N#CCN1CCN(c2ccccc2)CC1 19437733 ONNCTSYEIOXVCV-UHFFFAOYSA-N 201.273 1.332 30 40 BDEB COC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H]1[N+](=O)[O-] 5354934 GQECTTSRFRRDHT-JFGNBEQYSA-N 246.222 1.112 30 40 BDEB N#CCc1ccc(NCN2C(=O)CCC2=O)cc1 1857778006 FAJXVXMOMZJOAU-UHFFFAOYSA-N 243.266 1.271 30 40 BDEB C=C(C)C(=O)N1CC[C@H]2C[C@@]21C(=O)N1CCCC1 2056224969 LGYVITJJRDHCQG-FZMZJTMJSA-N 248.326 1.176 30 40 BDEB C=C(Cl)CN1CCN(c2ccccn2)CC1 40466101 QSENBIAQIJTUDI-UHFFFAOYSA-N 237.734 1.956 30 40 BDEB CSc1nc2sccn2c(=O)c1C#N 338834 RULFSVBFBPTDJZ-UHFFFAOYSA-N 223.282 1.350 30 40 BDEB N#CCC(=O)NCCOc1ccc(F)cc1 3160580 QAYRJLMAHREYBN-UHFFFAOYSA-N 222.219 1.234 30 40 BDEB CN(CC(C)(C)O)c1ccc([N+](=O)[O-])cc1C#N 78727566 SJRVMFNUOSZCGD-UHFFFAOYSA-N 249.270 1.674 30 40 BDEB CC1(C)CC(=O)C(=CNc2ncccn2)C(=O)C1 101463270 HKHNMHZJDAPHFE-UHFFFAOYSA-N 245.282 1.731 30 40 BDEB CC(C)/C=N\NC(=N)C(=N)N/N=C\C(C)C 8616743 CRAGWHULPRFPCV-GFIWHYBVSA-N 224.312 1.404 30 40 BDEB C#CCNC(=O)c1cc2ccccc2cc1O 13011869 DCZPIIYFUUBXFS-UHFFFAOYSA-N 225.247 1.908 30 40 BDEB C=CCN/C(=N\[C@@H](C)[C@H]1CCCO1)NCC 69704402 AMZAAGOECVBMQD-WDEREUQCSA-N 225.336 1.295 30 40 BDEB CC(C)[C@@H](CN=C(N)N)c1cccnc1 97013075 XJIVQVZWHJWGFG-SNVBAGLBSA-N 206.293 1.095 30 40 BDEB Cc1cccc2c(N3CC(O)C3)c(C#N)cnc12 84230218 ATHWTQSEACQEQZ-UHFFFAOYSA-N 239.278 1.596 30 40 BDEB C#CCN1CCNC(=O)[C@H]1c1ccccc1C 97135350 JVJKBODIQGFNEN-CYBMUJFWSA-N 228.295 1.101 30 40 BDEB CCOC(=O)c1cnn(-c2ccccn2)c1C#N 66349368 HVBSFBWQHVGWCC-UHFFFAOYSA-N 242.238 1.316 30 40 BDEB CCS(=O)(=O)C[C@H](C=O)C1CCCCC1 217734332 WDHQQOGATLPDRJ-NSHDSACASA-N 232.345 1.817 30 40 BDEB C=CCNC(=O)[C@@H](C)Oc1cccc(N)c1 38055323 ZFTJQGMMQOLNJE-SECBINFHSA-N 220.272 1.338 30 40 BDEB C=C[C@@](C)(CC(=O)O)NC(=O)OC(C)(C)C 72481795 OJUKQCSALXKTPH-NSHDSACASA-N 229.276 1.931 30 40 BDEB 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233.335 1.765 30 40 BDEB N#Cc1ncn(Cc2nc3ccccc3s2)n1 14143179 CJYZIOLFGMJGCO-UHFFFAOYSA-N 241.279 1.808 30 40 BDEB C#C[C@@H](C)OC(=O)c1cc(C)nn1CC 96442447 VJQYRNMEAGALJN-SECBINFHSA-N 206.245 1.390 30 40 BDEB C/N=C(/NC[C@H](C(C)C)N(C)C)c1ccco1 71843640 WZZWWOFQZPLDSR-LLVKDONJSA-N 237.347 1.832 30 40 BDEB Cc1ccc(C(=O)C=C2NCCCN2)cc1 19926768 CLRJDSNOHLWHGU-UHFFFAOYSA-N 216.284 1.602 30 40 BDEB CC(=O)/C=C(\C)N/N=C1\C(=O)Nc2ccccc21 18142217 RIZFZYZOMFPGKN-BQYQJAHWSA-N 243.266 1.425 30 40 BDEB Cc1cnn(CCNCc2ccc(C#N)cc2)c1 69917880 SEFOGZKUTIXXPX-UHFFFAOYSA-N 240.310 1.853 30 40 BDEB CCOCCNCc1cccc(C#N)c1 36228739 PKLHPERJDOITMK-UHFFFAOYSA-N 204.273 1.684 30 40 BDEB Cc1ccc([C@@H]2[C@@H](C#N)[C@@H]2S(C)(=O)=O)cc1 218247201 BGXARGOQEANOCF-UTUOFQBUSA-N 235.308 1.645 30 40 BDEB CC(C)(C#N)NCCCNC(C)(C)C#N 31667234 PSTIDZHPXMJPKG-UHFFFAOYSA-N 208.309 1.160 30 40 BDEB CN(Cc1ccccc1C#N)C1CCNCC1 36300903 KZKHOYZCADJOQV-UHFFFAOYSA-N 229.327 1.742 30 40 BDEB Cc1ccccc1N1CC(=O)[C@@H](C#N)C1 72206614 AWSCKMVNRFCQAO-JTQLQIEISA-N 200.241 1.524 30 40 BDEB CS(=O)(=O)C[C@H](C#N)C1CCCC1 217755810 MCPXTYYBMWWLHM-VIFPVBQESA-N 201.291 1.361 30 40 BDEB N#Cc1ccc2c(c1[N+](=O)[O-])OCCO2 228965179 SDGHPCJLASRAEV-UHFFFAOYSA-N 206.157 1.238 30 40 BDEB N#Cc1cnc(N)nc1Cc1ccccc1F 223698780 LGTIBBNYVORIIB-UHFFFAOYSA-N 228.230 1.660 30 40 BDEB COC(=O)c1ccc(-c2noc(N)c2C#N)cc1 226099606 CCXAAFDNCNJDFT-UHFFFAOYSA-N 243.222 1.582 30 40 BDEB C/N=C(/NC[C@@H](C(C)C)N(C)C)c1ccco1 71843642 WZZWWOFQZPLDSR-NSHDSACASA-N 237.347 1.832 30 40 BDEB C=C(C)CN(CC)c1ccc(C(=O)OC)nn1 96482687 WPAWZQJYQKBNJT-UHFFFAOYSA-N 235.287 1.666 30 40 BDEB CC/N=C(\NCC)NCc1ccc(OC)cc1 58157787 WEFAQAGEYSRVPV-UHFFFAOYSA-N 235.331 1.770 30 40 BDEB N/N=C1/c2ccccc2-c2c(N)cccc21 104389738 LYSCTJQSILIZBT-SSZFMOIBSA-N 209.252 1.960 30 40 BDEB CC1=[N+](CC(N)=O)c2ccc(C)cc2C1(C)C 5547761 WOMGFGDAEXYBCJ-UHFFFAOYSA-O 231.319 1.876 30 40 BDEB Cc1ccc(/C=N\N=C2\NC(=O)CS2)o1 12368633 LWOCSDWLGRRMNG-WMZJFQQLSA-N 223.257 1.141 30 40 BDEB COc1ccc(C=Nn2cncn2)cc1 16216539 AMQCMWCXOTVWSC-UHFFFAOYSA-N 202.217 1.169 30 40 BDEB N#Cc1ccc(OCC(N)=O)c(Cl)c1 18963338 LLVQXLZVCLYRSF-UHFFFAOYSA-N 210.620 1.076 30 40 BDEB C=C(C)C(=O)N1CC[C@H]2C[C@]21C(=O)NC1CCC1 2056225203 HMCBWLAPHVEBAB-IINYFYTJSA-N 248.326 1.222 30 40 BDEB CCOC(=O)C[C@H](C)[C@@]1(C=O)CCCCC1=O 1630028 HOBCAXFJIUOXQJ-GWCFXTLKSA-N 240.299 1.904 30 40 BDEB CC(=O)C(CCC#N)(CCC#N)C(C)=O 1641090 QDIYYSFUYAGTHN-UHFFFAOYSA-N 206.245 1.758 30 40 BDEB C#CCOC[C@@H]1CN(c2ccccc2)C(=O)O1 2004181 RXVDTRQMYILFDO-LBPRGKRZSA-N 231.251 1.662 30 40 BDEB Cn1ncc2c1CCC/C2=N\N1CCCCC1 43913506 TXPPMDHCPUKWKN-NTCAYCPXSA-N 232.331 1.946 30 40 BDEB COc1ccc(C(F)(F)F)nc1C#N 47218643 FCZOBJDHXPPHQP-UHFFFAOYSA-N 202.135 1.981 30 40 BDEB C#CCNC(=O)c1oc2ccccc2c1COC 9218606 OAMVFDLSNCKREN-UHFFFAOYSA-N 243.262 1.942 30 40 BDEB Cc1ccc(NC(=O)CC#N)c([N+](=O)[O-])c1 6272368 DFIXLADPBCWKNP-UHFFFAOYSA-N 219.200 1.755 30 40 BDEB Cc1nonc1COc1cccc(C#N)c1 70261900 MMAAHFWWFGRITB-UHFFFAOYSA-N 215.212 1.829 30 40 BDEB CC#CCNc1ccc(-n2cc(CO)nn2)cc1 97094951 IGXHSAAKIQTTEV-UHFFFAOYSA-N 242.282 1.195 30 40 BDEB COc1ccc(C2=NO[C@@H](C#N)C2)cc1 34929240 OFDJXHCEZKNLKF-SNVBAGLBSA-N 202.213 1.712 30 40 BDEB Cc1cc(C/N=C(\N)N2CCC(C)CC2)no1 225530122 WCGBTILIRNUXRR-UHFFFAOYSA-N 236.319 1.530 30 40 BDEB CC[C@H]1CN(CC#N)[C@@H](CC)CN1CC#N 195530718 VLOKUKFNSDQHNG-RYUDHWBXSA-N 220.320 1.208 30 40 BDEB N#Cc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1 42434396 WMONVCJNVSLJTR-GFCCVEGCSA-N 245.282 1.547 30 40 BDEB CCOC(=O)C(C(=O)OCC)C(C)(C)C#N 2297736042 SMPMRDPBCWDMDA-UHFFFAOYSA-N 227.260 1.279 30 40 BDEB C[C@H]1[C@H](c2ccccc2)OCCN1/C=N\C#N 12417266 FZAZNFWGPQAQCA-WEWJOJFYSA-N 229.283 1.958 30 40 BDEB C#CCN1CCN(c2ccccc2)CC1 41634904 HXCMCQTZVAVXOZ-UHFFFAOYSA-N 200.285 1.442 30 40 BDEB in-vitro C=CCNC(=S)N/N=C/c1ccc(OC)cc1 1877852 GISNKSLEDALUPE-NTEUORMPSA-N 249.339 1.679 30 40 BDEB N#Cc1ccccc1NC(=O)c1ccno1 10253929 GCFNOLVYSQTYSG-UHFFFAOYSA-N 213.196 1.799 30 40 BDEB O=C1CCC(=O)C1=NNc1ccccc1F 109708068 VKYGPDGLYDCMQF-UHFFFAOYSA-N 220.203 1.526 30 40 BDEB Cc1nn(CC#N)c(=O)n1-c1cccc(Cl)c1 4072927 OZAXRGOXHDMJCE-UHFFFAOYSA-N 248.673 1.519 30 40 BDEB COc1cccc(C(=O)N(C)CCC#N)c1OC 19833805 HUYJLVOBHCIISQ-UHFFFAOYSA-N 248.282 1.689 30 40 BDEB C#CCN1CCN(CCCN2CCCCC2)CC1 97103387 KRMAIOMGJBBEQX-UHFFFAOYSA-N 249.402 1.113 30 40 BDEB Cc1cc(N2CCOCC2)ncc1/C=N/O 72223541 MPFZZKPUCRIDAL-MDWZMJQESA-N 221.260 1.035 30 40 BDEB C=CC/N=C(/NC)N1C[C@@H](C)C[C@@H](C)C1 73068542 VKJBAAIEDLQGMB-PHIMTYICSA-N 209.337 1.726 30 40 BDEB C=CCNC(=O)c1cc(OC)c(OC)cc1N 40308668 FWKFVYVKWXIPBJ-UHFFFAOYSA-N 236.271 1.202 30 40 BDEB Cc1ccc(/C=N/n2cnnc2)c(O)c1 6189874 TWVILEJKBGTECJ-WLRTZDKTSA-N 202.217 1.174 30 40 BDEB C[C@@H]1[C@H]2C[C@H](C/C2=N/NC(N)=S)C1(C)C 4417182 FFVDDDDYYODYEL-PLLLWNDMSA-N 225.361 1.878 30 40 BDEB COc1nc(O[C@H](C)C#N)nc(C)c1Cl 499760 CWLNLZLFEYXVDY-RXMQYKEDSA-N 227.651 1.738 30 40 BDEB N=C(S)N/N=C/c1ccc(O)c([N+](=O)[O-])c1 1905455 WDXLUCSGDMODBN-ONNFQVAWSA-N 240.244 1.088 30 40 BDEB O/N=C1/C[C@H]2[C@H]3C[C@H]4[C@H](/C(=N\O)C[C@@H]42)[C@@H]13 101314200 JWHDYBQMUQNNIA-XDEQESBYSA-N 206.245 1.569 30 40 BDEB N#Cc1cccc(CN2CCC[C@H](C(=O)O)C2)c1 21951536 GQJQFEIKLCTKHI-ZDUSSCGKSA-N 244.294 1.855 30 40 BDEB CC(=O)OCC(=O)c1ccc(C#N)c(F)c1 309542041 GVCDVPPZUBOBAX-UHFFFAOYSA-N 221.187 1.443 30 40 BDEB O=S1(=O)CC[C@@H](/N=C/Cc2ccccc2)C1 35314425 PBTNBOJQADKGLH-FMNNIJNLSA-N 237.324 1.487 30 40 BDEB CN1[C@H]2CC[C@@H]1CN(c1ccc(C#N)cn1)CC2 75061360 WPHDVDDZTLKMEA-QWHCGFSZSA-N 242.326 1.626 30 40 BDEB Cc1nc(N2CCOCC2)ccc1/C=N/O 72224587 DQEZLQYUZXDSGL-XYOKQWHBSA-N 221.260 1.035 30 40 BDEB C=CCn1c(C#N)cc(N)c1Br 225889394 ZNTZPLYXSPPQKQ-UHFFFAOYSA-N 226.077 1.890 30 40 BDEB CC(=O)C1=C(O)[C@@H](Cc2ccccc2)NC1=O 17044758 KDCHPUAJMQKYQU-SNVBAGLBSA-N 231.251 1.129 30 40 BDEB Cc1cc(C#N)nc(N2CC(C)(C)OC[C@@H]2C)n1 408110597 SACVMVGUCSDWJF-JTQLQIEISA-N 246.314 1.660 30 40 BDEB COc1ccc([C@H]2CC(=O)C=C(N)C2)cc1 22127124 FCQZLMRHCIHBMT-SNVBAGLBSA-N 217.268 1.984 30 40 BDEB O=C1C=C2SC(S)=NN2CCC1 102583282 VMURVLMYPOXPNY-UHFFFAOYSA-N 200.288 1.440 30 40 BDEB C=C[C@H](CC(=O)O)NC(=O)OC(C)(C)C 38867372 AQTGANYMYTZCKP-SSDOTTSWSA-N 215.249 1.540 30 40 BDEB C[C@H](NC[C@@H]1CO1)[C@@H]1COc2ccccc2O1 4024053 ASWWZSSOKRTFCQ-CWSCBRNRSA-N 235.283 1.203 30 40 BDEB biogenic C#CCSCCNC(=O)[C@@H](O)c1ccccc1 95979395 LUJUYAHKLKLBIA-LBPRGKRZSA-N 249.335 1.203 30 40 BDEB C=C(C)C(=O)OC[C@H]1CSC(=S)O1 38524398 CHGDTKXIBWRKIM-LURJTMIESA-N 218.299 1.523 30 40 BDEB CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)C1(C#N)C#N 218007211 GPCHJLRHZSSXFG-MNOVXSKESA-N 246.291 1.231 30 40 BDEB Cc1c(Br)cc(C#N)n1CC(=O)O 78405588 HVNWDSVNKIDVMT-UHFFFAOYSA-N 243.060 1.515 30 40 BDEB C=CCn1ncc(CN2CCC[C@H](CO)C2)c1C 72397844 SAOOJVZRXJBWSR-ZDUSSCGKSA-N 249.358 1.582 30 40 BDEB N#C[C@H]1CN(c2ccccc2Cl)C(=O)NC1=O 95704910 VKRIEQIOXPMOJV-ZETCQYMHSA-N 249.657 1.536 30 40 BDEB CN1CCN(CC#N)Cc2ccccc21 69089191 QIILJXXYNJASAR-UHFFFAOYSA-N 201.273 1.462 30 40 BDEB Cc1cccc(/C(O)=N/c2nnnn2C)c1 514944 HKFLUCINUYQEJQ-UHFFFAOYSA-N 217.232 1.155 30 40 BDEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ncccn2)c1 16546028 UCJMGMWSSLZXIU-VGOFMYFVSA-N 244.210 1.841 30 40 BDEB COC(=O)c1c[nH]c2cc(C#N)ccc12 85650621 UXOQQUHZHRSERD-UHFFFAOYSA-N 200.197 1.826 30 40 BDEB CN1C[C@@H](C#N)[C@@]2(O)c3ccccc3CC[C@@H]2C1 4512294 NLKVUWURUUEGKV-UMVBOHGHSA-N 242.322 1.522 30 40 BDEB Cc1nc(N(C)CCO)c(C#N)c2c1CCCC2 20591491 WWVSXNNJYADJBQ-UHFFFAOYSA-N 245.326 1.569 30 40 BDEB C=CCNC(=O)c1ccc(C(F)(F)F)nc1O 48229843 HZVASRLZYDJCLJ-UHFFFAOYSA-N 246.188 1.722 30 40 BDEB N/C(=N\O)[C@H]1c2ccccc2C(=O)N1C1CC1 94992640 AHSMKRRSTWTPLL-SNVBAGLBSA-N 231.255 1.092 30 40 BDEB N#Cc1ccccc1CNC1CCNCC1 72203907 JPHIKCWOWYRZAN-UHFFFAOYSA-N 215.300 1.400 30 40 BDEB COC(=O)C#Cc1cc(Cl)ccc1OC 70834989 VHHXJFKXRXWYJR-UHFFFAOYSA-N 224.643 1.873 30 40 BDEB FC(F)(F)C(F)(F)C(F)(F)C1=NCCN1 31659189 DCJMIOHJPJONIJ-UHFFFAOYSA-N 238.106 1.821 30 40 BDEB N#Cc1ccc(CN(CCO)C2CC2)cc1 48065320 MWQNRBKPYJFEES-UHFFFAOYSA-N 216.284 1.515 30 40 BDEB C#Cc1cccc(NC(=O)N2CCO[C@H](C)C2)c1 40526891 VDICFUUPEXCNTQ-LLVKDONJSA-N 244.294 1.921 30 40 BDEB O=C1NC(=S)S/C1=C\C(=O)c1ccccc1 96118964 QJUMMBBIZCDIGD-TWGQIWQCSA-N 249.316 1.901 30 40 BDEB C/C(=N/NC(N)=S)[C@@H]1OCCc2ccccc21 16932416 GQNZGLSYIQELPG-KSSSLANASA-N 249.339 1.510 30 40 BDEB N#Cc1cccc(CNC2CCOCC2)c1 36319251 LOWJFRRXNDZKKK-UHFFFAOYSA-N 216.284 1.827 30 40 BDEB C=C1C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1 26507257 CEEDNDKFZGTXOZ-SECBINFHSA-N 241.287 1.725 30 40 BDEB C[C@@H](CC#N)C(=O)c1ccc2c(c1)OCC(=O)N2 96190878 RHRAFOYZGUFMCB-QMMMGPOBSA-N 244.250 1.750 30 40 BDEB C=CCN/C(=N/CC)NCc1ncccc1C 81755543 ZXYMGQDKRPNDLD-UHFFFAOYSA-N 232.331 1.631 30 40 BDEB CCC[C@@H](C#N)NC(=O)Cn1cc(C)cn1 69529357 FIKJMFCBKKOFJC-JTQLQIEISA-N 220.276 1.000 30 40 BDEB COc1ccc(/C=N\N=C(/N)S)cc1 33285192 TUNWURMRBJWUFJ-WDZFZDKYSA-N 209.274 1.274 30 40 BDEB Cc1nc(SCC#N)c(C(=O)O)s1 218308557 FAPCLBXUUHFOIA-UHFFFAOYSA-N 214.271 1.765 30 40 BDEB O=C(c1cccc2[nH]ccc12)N1CC[C@@H]2O[C@@H]2C1 95097663 MRKRJMGGKFORPG-QWHCGFSZSA-N 242.278 1.781 30 40 BDEB Cc1cccc(S(=O)(=O)N[C@H](C)CC#N)c1 50336871 DJISSZRNQGFVEI-SNVBAGLBSA-N 238.312 1.576 30 40 BDEB N#CC1(C(=O)N2CCCO2)CCCCC1 97108778 HPUWTDFGNCEURJ-UHFFFAOYSA-N 208.261 1.624 30 40 BDEB CC#CC#C/C(=C\C=C\C(=O)OC)SC 17109046 WADRMWXNCVHUHQ-PPZOTWNKSA-N 220.293 1.989 30 40 BDEB C[C@H]1S/C(=N\c2ccccc2)NC1=O 7277004 QZLZITGDOHYHNB-SSDOTTSWSA-N 206.270 1.926 30 40 BDEB COc1cc(C#N)ccc1OCC(=O)O 5526671 GNPBJHOKFMAJDI-UHFFFAOYSA-N 207.185 1.030 30 40 BDEB in-vitro N#Cc1cc2ccccc2nc1SCC(N)=O 1330991 NMRMPZRDTGLRQR-UHFFFAOYSA-N 243.291 1.684 30 40 BDEB CCOC(=O)N1c2ccccc2O[C@H]1C#N 1590628 YMTZIVQOPVGFAQ-JTQLQIEISA-N 218.212 1.892 30 40 BDEB C[C@H](NC[C@@H](C#N)CCC#N)[C@H](C)n1cccn1 106909938 LIHKPULQHLYWOV-RWMBFGLXSA-N 245.330 1.866 30 40 BDEB C=CCN[C@@H]1CCCC[C@@H]1[S@@](=O)CC 108480720 XXFRUDOBXDWEJT-UHIISALHSA-N 215.362 1.842 30 40 BDEB C/N=C(\NC)NC[C@H](c1cccs1)N(C)C 58112188 VDMXIQNDWMRXCB-SECBINFHSA-N 240.376 1.146 30 40 BDEB O=c1cn[nH]c(N/N=C/CCc2ccccc2)n1 3945083 OSPRDZXLYUSFPW-MDWZMJQESA-N 243.270 1.195 30 40 BDEB OC[C@H]1C=C[C@@H](/N=C(/O)CCn2cccn2)C1 328896597 VSVVEYPECNCFDZ-WDEREUQCSA-N 235.287 1.167 30 40 BDEB C[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)CC(C)(C)C 84686930 WGBZBDVVWOWUEV-JGVFFNPUSA-N 233.333 1.975 30 40 BDEB C=C1C(C)(C)[C@]2(C(=O)OC)CC[C@@]1(C(N)=O)C2 85398756 XEESCGPKDXISPX-CHWSQXEVSA-N 237.299 1.397 30 40 BDEB C=C(Br)CN[C@](C)(CC)C(N)=O 95432243 GEVVYTLWBSBGAP-MRVPVSSYSA-N 235.125 1.139 30 40 BDEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1CCOC1 620312611 GSLGJOVIYCDDSK-SDDRHHMPSA-N 221.300 1.733 30 40 BDEB Cc1ccc(C)c(S(=O)(=O)CCC#N)c1 5592217 MBVRGEFOJJJPHJ-UHFFFAOYSA-N 223.297 1.991 30 40 BDEB CN1CCN(Cc2cc(C#N)ccc2F)CC1 19432946 CTQPEKAERAUTEF-UHFFFAOYSA-N 233.290 1.445 30 40 BDEB C=CCN(CC=C)C(=O)[C@@H](N)C(C)(C)C 40458790 YLCDCDILFZYHKE-SNVBAGLBSA-N 210.321 1.560 30 40 BDEB C=CCn1c(C)nnc1S[C@H](C)C#N 40456951 ROUZSYDOLWLZEL-SSDOTTSWSA-N 208.290 1.777 30 40 BDEB N#Cc1cnn(-c2cccc(C(=O)O)c2)c1N 21961218 VUTCQUAPFBCQKK-UHFFFAOYSA-N 228.211 1.024 30 40 BDEB in-vitro N#Cc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1 48820 CQCWPNQVMAVRQV-UHFFFAOYSA-N 215.172 1.252 30 40 BDEB Cc1c([N+](=O)[O-])cc(C#N)cc1[N+](=O)[O-] 3163580 XLZYQRLDGGJMDI-UHFFFAOYSA-N 207.145 1.683 30 40 BDEB C=CCNS(=O)(=O)c1cccc(Cl)c1 2650276 PYMIPLUVXGSUBV-UHFFFAOYSA-N 231.704 1.804 30 40 BDEB COc1c2c(cc3c1C(=O)C=C(O)C3=O)OCO2 104069210 CQYZXTQTNOUHQG-UHFFFAOYSA-N 248.190 1.245 30 40 BDEB N#CCN(C(=O)Cc1ccccc1F)C1CC1 58283001 SABBKIHBOYIBQH-UHFFFAOYSA-N 232.258 1.883 30 40 BDEB C=CCNC(=O)N[C@H]1CCN(c2ccccc2)C1 72270017 OAZKSHJJRKMWHT-LBPRGKRZSA-N 245.326 1.751 30 40 BDEB C=C(C)C(=O)NCCc1ccc(O)c(O)c1 39098437 NQIMONOHVBBZKE-UHFFFAOYSA-N 221.256 1.333 30 40 BDEB Cc1ccc(NC(=O)[C@@H](C#N)N=O)cc1 6996649 XDDLHKDCBPCIAT-SECBINFHSA-N 203.201 1.592 30 40 BDEB C[C@]1(CO)CCC[C@@H]1Nc1ccc(C#N)cn1 96427238 ZJJMFNZDTADEEE-WCQYABFASA-N 231.299 1.916 30 40 BDEB C#C[C@H](C)OC(=O)c1ccc(N2CCCC2)nc1 97141518 PTDJXTLKXXGQPW-NSHDSACASA-N 244.294 1.860 30 40 BDEB CC#CCOc1cccc(O[C@H](C)C(N)=O)c1 97144658 XBAMXMRNAFCBQV-SNVBAGLBSA-N 233.267 1.341 30 40 BDEB CCCN1C(=O)/C(=N\O)c2cccc(C)c21 46084794 CNXCQBCOVCGVBD-RAXLEYEMSA-N 218.256 1.930 30 40 BDEB C=CCNc1ccc(C(=O)NC2CC2)cc1N 225408962 PJVQALSDPURMFZ-UHFFFAOYSA-N 231.299 1.759 30 40 BDEB CNC(=NCCCSCC(C)C)NC 252494285 NQZXDNLQDYQAMZ-UHFFFAOYSA-N 217.382 1.561 30 40 BDEB N#Cc1cc(N)c(N)cc1C(F)(F)F 44564038 QOLBUVFKKIJTSI-UHFFFAOYSA-N 201.151 1.741 30 40 BDEB in-vitro N#Cc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1 157942 KXBSZLQQFYDIJU-UHFFFAOYSA-N 240.242 1.802 30 40 BDEB Cc1c(C(=O)O)oc2c1/C(=N\O)CCC2 13138775 CNONEGZGIONNGW-WDZFZDKYSA-N 209.201 1.801 30 40 BDEB C=CCn1ccc[n+]1CC(=O)c1ccccc1 1718934 FSAVHEXRHIMLCJ-UHFFFAOYSA-N 227.287 1.845 30 40 BDEB CC1=C2C=C[C@H]3C[C@@H](O)[C@H](O)C[C@@H]3[C@@H]2CCC1=O 4759979 GFJXYOAERZJHJG-PISGWYDKSA-N 248.322 1.600 30 40 BDEB CN[C@](C)(C#N)Cn1cc(Br)cn1 45207027 XYWRAIXRQSEARV-MRVPVSSYSA-N 243.108 1.147 30 40 BDEB in-vitro C#CCn1nc(C)c([C@@H](C)C(=O)OC)c1C 97144621 KRKPVWXXNRBUJV-MRVPVSSYSA-N 220.272 1.410 30 40 BDEB C[C@@H](/C(=N/O)c1ccccc1)N1CC[C@H](O)O1 102861403 IYWNAOSGSFKBIF-JQGLEWAKSA-N 236.271 1.209 30 40 BDEB CC(C)c1nc([C@H]2CCCN2CC#N)no1 75573275 IEJCUOSIBWEWSO-SECBINFHSA-N 220.276 1.853 30 40 BDEB C=C[C@@H](C)OC(=O)c1cc(OC(F)F)n(C)n1 187608236 YQEPKPSDRGTKQU-ZCFIWIBFSA-N 246.213 1.753 30 40 BDEB CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccccc1 218031341 PUBNILRBXYDFOL-SDDRHHMPSA-N 238.308 1.402 30 40 BDEB CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](C#N)C1 84238940 JVFCXPLRCMOAAG-BDAKNGLRSA-N 226.276 1.128 30 40 BDEB CCOC(=O)[C@H](C)[C@@H](C)Nc1cccc(C#N)n1 225515034 YYZUKRKLULUZJG-NXEZZACHSA-N 247.298 1.953 30 40 BDEB CC[C@H](CC#N)OC(=O)c1cccnc1 195577127 XHZZLWZPTONIAH-SNVBAGLBSA-N 204.229 1.931 30 40 BDEB CC[C@H](CC#N)NC(=O)[C@@H]1C[C@@H]1C1CC1 95941075 XHJADPWIDDUEOL-GMTAPVOTSA-N 206.289 1.841 30 40 BDEB COc1ccc(/N=C\[C@H](C=O)[N+](=O)[O-])cc1 17353213 WWUFZSCWKNRHSS-NJQKBMNKSA-N 222.200 1.242 30 40 BDEB COC(=O)C(=O)/C=C(\O)c1ccc(C)cc1 18161782 KAQIFZRTEIWJID-YFHOEESVSA-N 220.224 1.636 30 40 BDEB COCCN/C(N)=N/[C@@H]1CCOc2ccccc21 75581891 USJLIDORIMETOO-LLVKDONJSA-N 249.314 1.061 30 40 BDEB N#CCOC(=O)c1cncn1-c1ccc(F)cc1 21508589 JCVOLBALZVLYJZ-UHFFFAOYSA-N 245.213 1.692 30 40 BDEB N#Cc1cccnc1N[C@@H]1C[C@H]2CC[C@H]1O2 107518534 WAAGVDFOWZNQFM-GMTAPVOTSA-N 215.256 1.685 30 40 BDEB CCCCCCCN(CCO)CCO 100314081 YRQDJBCEANHKAV-UHFFFAOYSA-N 203.326 1.243 30 40 BDEB CCN/C(N)=N\c1nc(C)c2ccccc2n1 59383119 AMJXRKXTNOXYDX-UHFFFAOYSA-N 229.287 1.494 30 40 BDEB N#Cc1cccc(OCCn2cnc(C#N)n2)c1 48598046 OUSHIGBTMQHBMO-UHFFFAOYSA-N 239.238 1.100 30 40 BDEB CCCN(CC#N)Cc1cc2c(cc1O)OCO2 49480076 UYQGUKZFYGNIKX-UHFFFAOYSA-N 248.282 1.856 30 40 BDEB C[C@@]1(CO)CCC[C@H]1Nc1ccc(C#N)cn1 96427241 ZJJMFNZDTADEEE-YPMHNXCESA-N 231.299 1.916 30 40 BDEB CN(CC#N)CC(=O)N(C)Cc1ccc(F)cc1 69489395 OOEHXPQIKDLINF-UHFFFAOYSA-N 249.289 1.239 30 40 BDEB C=CCC/C(O)=N/S(=O)(=O)N(CC)CC 84773517 WIQHKWWHMFEDAP-UHFFFAOYSA-N 234.321 1.496 30 40 BDEB C(=N\NC1=NCCN1)\c1ccnc2ccccc12 31793895 VNMIEIYSZTVQEP-MFOYZWKCSA-N 239.282 1.118 30 40 BDEB CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@H]1CO1 72207778 XEANBMDEHAYTRY-RKDXNWHRSA-N 215.293 1.935 30 40 BDEB CC(=O)NCC#CCN(C)Cc1ccccc1 75165099 GHUGNCIKTFARRJ-UHFFFAOYSA-N 230.311 1.258 30 40 BDEB C#CCOc1c(OCC)cccc1C(=O)O 225281253 VXUBEUVFUKGRLA-UHFFFAOYSA-N 220.224 1.796 30 40 BDEB C=CCC[C@H](O)CN1CCC[C@@H](C)[C@@H]1CO 195547663 YPBAZLVAFLAQDD-AGIUHOORSA-N 227.348 1.406 30 40 BDEB O=[N+]([O-])c1ccc(C(Cl)=NO)cc1 254404259 PIQHICJFBSZFMS-UHFFFAOYSA-N 200.581 1.969 30 40 BDEB CCOC(=O)NCC#CCN1CCCCC1 75164771 QLBKKPUDARBVGB-UHFFFAOYSA-N 224.304 1.222 30 40 BDEB CCCCN(CCCC)C[C@@H](O)C=O 1688262 NDUZQDZPZZQWHK-LLVKDONJSA-N 201.310 1.448 30 40 BDEB N#Cc1ccc[n+](Cc2ccc3c(c2)OCO3)c1 1719779 SAMCAKUVNXUETL-UHFFFAOYSA-N 239.254 1.623 30 40 BDEB O=C(O)C(=CC#Cc1ccccc1)C(=O)O 3161024 WWIQIDVOQGRYBD-UHFFFAOYSA-N 216.192 1.134 30 40 BDEB COc1cccc(/C=N/N(C)C)c1OC 1604456 WZAXFEAXMZOBHQ-XYOKQWHBSA-N 208.261 1.599 30 40 BDEB C=CCNC(=O)Nc1cccnc1OCC 48207441 TYOAIPHZGMQSGF-UHFFFAOYSA-N 221.260 1.788 30 40 BDEB N#C[C@@H](c1ccc(F)cc1)N1CCNCC1 19230081 PWCPUKJSYSOSNG-LBPRGKRZSA-N 219.263 1.296 30 40 BDEB in-vitro N#Cc1cnn(COc2ccc(F)cc2)c1 62701643 PGFOPEOWICNLMP-UHFFFAOYSA-N 217.203 1.930 30 40 BDEB COC(=O)C(=O)c1ccc(C#N)c(F)c1 308805116 NYPIJEWOYZXZDV-UHFFFAOYSA-N 207.160 1.053 30 40 BDEB Cc1cccc(N2CC(=O)[C@H](C#N)C2)c1C 72206642 SWWZLFCMFRRRDR-LLVKDONJSA-N 214.268 1.832 30 40 BDEB C#CCn1c(C(C)=O)cc(C#N)c1CC 78404488 UFACSEKRODPIBD-UHFFFAOYSA-N 200.241 1.758 30 40 BDEB CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 78296675 JIXSYUZEGLSUFP-UHFFFAOYSA-N 230.676 1.120 30 40 BDEB C=CCCC(=O)NC[C@](C)(O)c1ccccc1 70639497 DOBOKSXITXXSGM-AWEZNQCLSA-N 233.311 1.977 30 40 BDEB Oc1ccc(/C=N/N=c2/[nH]c(O)cs2)cc1 36643819 IHOZUQVCUARQLW-VZUCSPMQSA-N 235.268 1.422 30 40 BDEB N#CCCN(CCO)CC1CCCCC1 81639990 HOUSJLXPLBCPIY-UHFFFAOYSA-N 210.321 1.775 30 40 BDEB CC(C)N1CC[C@@H](Nc2ccc(C#N)nc2)C1=O 195535307 HKYQQCSAKAJALQ-GFCCVEGCSA-N 244.298 1.374 30 40 BDEB Cc1nccn1[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 5642175 MDLXDHLELOXKBA-HGSASVAXSA-N 205.261 1.993 30 40 BDEB CCCS(=O)(=O)N/N=C(/C)c1cccs1 5785327 KZNJKCHMPVZNJP-NTMALXAHSA-N 246.357 1.802 30 40 BDEB c1ccc(N(C[C@H]2CO2)C[C@@H]2CO2)cc1 17299218 JAYXSROKFZAHRQ-TXEJJXNPSA-N 205.257 1.291 30 40 BDEB C=CCNC[C@@H](O)CSc1cccs1 2159499 IXOCGJIWZWSIHA-SECBINFHSA-N 229.370 1.977 30 40 BDEB C#CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O 43867390 ILEWJXYUGXQFLG-VIFPVBQESA-N 241.287 1.768 30 40 BDEB Cc1ccc(N/N=C(/C#N)C(N)=O)cc1C 68725 PSZROJYHJCDBLA-GDNBJRDFSA-N 216.244 1.080 30 40 BDEB C=CCN1C(=O)c2ccccc2S1(=O)=O 299153 PCEMJUSXPJQKDP-UHFFFAOYSA-N 223.253 1.017 30 40 BDEB C=CCN/C(=N\C)NCCc1ccccc1 78752007 KKHPILPJYWUEIV-UHFFFAOYSA-N 217.316 1.580 30 40 BDEB COc1ccccc1-n1cnnc1SCC#N 4895085 ZTGLHHYEQWLYGG-UHFFFAOYSA-N 246.295 1.892 30 40 BDEB C#CCNC(=O)c1cccc2ncccc12 26261849 DJNMVIGQRCUCFS-UHFFFAOYSA-N 210.236 1.598 30 40 BDEB O=C(NC1CCCCC1)/C(=N\O)c1ccccn1 13119712 SVPLLIBNJIIUHF-VBKFSLOCSA-N 247.298 1.709 30 40 BDEB CC(C)(C)OC(=O)N1CCN[C@@H](CC#N)C1 82360619 PQMGXPIFQIFJEX-VIFPVBQESA-N 225.292 1.109 30 40 BDEB N#CCN1CCC[C@@H](N2CCCCCC2)C1 69873524 STRKKPCDOCZNNH-CYBMUJFWSA-N 221.348 1.850 30 40 BDEB Cc1nn2cccnc2c1C(=O)OC[C@@H](C)C#N 89534552 DUMGQAOUMHGORA-QMMMGPOBSA-N 244.254 1.354 30 40 BDEB N#Cc1c2c(n(C[C@H]3CCCO3)c1N)CCCC2 32627215 ICQSDLCEVRMBMD-SNVBAGLBSA-N 245.326 2.000 30 40 BDEB COc1ccc(N(C)C(=O)CC(C)(C)C#N)cn1 278226562 JDLIOAVWNFYQSG-UHFFFAOYSA-N 247.298 1.993 30 40 BDEB CCc1[nH]nc(NC(=O)c2cc(C#N)c[nH]2)c1C 83817391 CEJBRCQPUBJWEF-UHFFFAOYSA-N 243.270 1.733 30 40 BDEB CC(C)C[C@]1(C)CC(=O)N(CCC#N)C1=O 77416938 MLPVANZLTGHOQE-GFCCVEGCSA-N 222.288 1.711 30 40 BDEB CC(C)(O)C#Cc1ccc(/C=N\O)cc1 161419 YWARVELZTLHCRL-LCYFTJDESA-N 203.241 1.617 30 40 BDEB O=[N+]([O-])c1ccc(C=Nn2cncn2)cc1 16401324 NUTHVJNTMVNENC-UHFFFAOYSA-N 217.188 1.069 30 40 BDEB C/C=C\C=N/NC(=N)C(=N)N/N=C\C=C\C 17311072 RCNNYJZVPXSOTN-AEIAPXPTSA-N 220.280 1.244 30 40 BDEB CCOc1c(O)ccc(/C=N/O)c1[N+](=O)[O-] 2737795 YVZOECVZALIZPY-BJMVGYQFSA-N 226.188 1.507 30 40 BDEB CCOC(=O)C(=O)[C@@H](C#N)c1nc(C)cs1 4926618 CQPQAHDNUJAXSP-SSDOTTSWSA-N 238.268 1.191 30 40 BDEB CCc1ccc(C(=O)/C=C(\O)C(=O)O)cc1 3605209 UASHLASOQTVJOD-XFFZJAGNSA-N 220.224 1.958 30 40 BDEB N#Cc1ccc(CC(=O)c2ccccc2)[nH]c1=O 8617501 VTWUMVVUGSINPQ-UHFFFAOYSA-N 238.246 1.672 30 40 BDEB C=CCN1C(=O)C(=O)c2cc(C)ccc21 2193356 DFBDQTRYHJCVSP-UHFFFAOYSA-N 201.225 1.710 30 40 BDEB CC(=O)C(=NNc1ccccc1F)C(C)=O 101402958 SKCQMVKLSPZKJW-UHFFFAOYSA-N 222.219 1.772 30 40 BDEB CCCCCCCNC(=O)CNC1CC1 100889717 LLYMPOKCPRAARF-UHFFFAOYSA-N 212.337 1.825 30 40 BDEB O=C1CCCC2=C1[C@H]1CCC[C@@](O)(C1)O2 100370228 ZPAFPTCWXXUNSP-UFBFGSQYSA-N 208.257 1.903 30 40 BDEB NC(N)=N/N=C/C(Cl)=C/c1ccccc1 6227340 UDQVIFGFZOORCE-WLZNRRLWSA-N 222.679 1.526 30 40 BDEB CC(C)(O)C#Cc1ccc(OCCCO)cc1 4616410 IKAAOWKQNCKUNP-UHFFFAOYSA-N 234.295 1.570 30 40 BDEB C=CCN[C@H](C)c1cccc(-n2cnnn2)c1 19875928 ONTTTYYKYGXRPD-SNVBAGLBSA-N 229.287 1.499 30 40 BDEB in-vitro N/N=C1\c2ccccc2-c2cccc(N)c21 22243271 RXPWQFKMLVAMJE-DTQAZKPQSA-N 209.252 1.960 30 40 BDEB C#C[C@@H](OC(=O)c1cccnc1OC)C1CC1 91700942 NGEUQRBHUAXCLZ-LLVKDONJSA-N 231.251 1.659 30 40 BDEB CC[C@@H]1CN(CCCC#N)CCN1C[C@@H](C)O 72279714 PPMRQOXIQLAMKQ-CHWSQXEVSA-N 239.363 1.067 30 40 BDEB C#CCNC(=O)c1ccc2c(c1)CCCC2 89261809 RBHOEVNAFMDYDC-UHFFFAOYSA-N 213.280 1.928 30 40 BDEB C=CCOc1cccc(-n2cnnc2)c1 216872554 BZBGUODXQMHRJI-UHFFFAOYSA-N 201.229 1.832 30 40 BDEB CN1C(=O)/C(=C\C(C#N)C#N)SC1=S 218705699 WHJJXNQEZKAHIH-QHHAFSJGSA-N 223.282 1.024 30 40 BDEB CCS(=O)(=O)[C@H]1CC[C@@](C#N)(COC)C1 217945138 RDIRPVQSIZLRTG-VHSXEESVSA-N 231.317 1.130 30 40 BDEB CSCC/N=C(/N)N1CCC[C@H](C)C1 225545284 JJDMODXNBTXCOL-VIFPVBQESA-N 215.366 1.396 30 40 BDEB N#Cc1ccc(N[C@H]2CC(=O)N(C3CC3)C2)cn1 195535383 RRSGWGJUNVHERK-NSHDSACASA-N 242.282 1.128 30 40 BDEB CCc1nc(SC(C)C)nc(N)c1C#N 225891308 DMZBHCXUYIHVTL-UHFFFAOYSA-N 222.317 1.993 30 40 BDEB CCc1ccc(CCN=C(NC)NC)cc1 252489672 JWEUQLBHOJWJCR-UHFFFAOYSA-N 219.332 1.586 30 40 BDEB C=C(C(=O)O)C(O)(C(F)(F)F)C(F)(F)F 1083809208 YKWVGDLGKSLBOD-UHFFFAOYSA-N 238.083 1.483 30 40 BDEB C#CCNCc1ccc(OC)cc1OC 19875346 IYEMEVZEXZGKFA-UHFFFAOYSA-N 205.257 1.427 30 40 BDEB C=C(COc1cccc(C)c1[N+](=O)[O-])C(=O)O 70380761 OZADKJLTZWSQPC-UHFFFAOYSA-N 237.211 1.923 30 40 BDEB C#Cc1nc(NC(C)C)nc(NC(C)C)n1 1423848 QJLHRBQGKILAMI-UHFFFAOYSA-N 219.292 1.494 30 40 BDEB CNC(=O)[C@@H]1Cc2ccccc2CN1CCC#N 25940132 CFEXICDKVGMSNL-ZDUSSCGKSA-N 243.310 1.073 30 40 BDEB C#CCNC(=O)c1ccc(OC(C)C)c(OC)c1 44867995 MCJIWJPANOTNFF-UHFFFAOYSA-N 247.294 1.845 30 40 BDEB CC(=O)/C=C(/C)NCCN/C(C)=C/C(C)=O 22939656 JBPDKWSODLKWPV-FKJILZIQSA-N 224.304 1.151 30 40 BDEB CN/C(=N\C(C)C)NCc1ccccn1 72607623 AUTPPYHZRKLHEP-UHFFFAOYSA-N 206.293 1.155 30 40 BDEB Cc1cc(NC(=O)N(C)C[C@H](C)C#N)no1 48908875 DNIJZEFXQRERLO-SSDOTTSWSA-N 222.248 1.606 30 40 BDEB C[C@H](Nc1ccc(C#N)cn1)C(=O)NC(C)(C)C 63507416 SYHVIVQVCNJZKY-VIFPVBQESA-N 246.314 1.668 30 40 BDEB CN(CC#N)C(=O)/C=C/c1ccc2c(c1)CCO2 69417574 ARHKXKNDRULFNA-HWKANZROSA-N 242.278 1.617 30 40 BDEB C=C1C(=O)O[C@@]2(CCCCCC)COC(=O)[C@@H]12 5524329 SADIXFOAEDYQFG-MFKMUULPSA-N 238.283 1.982 30 40 BDEB C=CCOC(=O)c1cc(Cl)cc2n[nH]nc12 73633952 NTNJDEKNGAEDSQ-UHFFFAOYSA-N 237.646 1.954 30 40 BDEB C[C@]1(C(=O)O)CCCN1Cc1ccccc1C#N 79487269 FAUJEOWSYGAXKF-CQSZACIVSA-N 244.294 1.997 30 40 BDEB Cc1nn(Cc2cccc(F)c2)c(N)c1C#N 127781475 DPEWYXGUMDAOMO-UHFFFAOYSA-N 230.246 1.833 30 40 BDEB N#CCCC[S@@](=O)c1ccc(CO)cc1 195567965 DTRHFEGJBHWPKA-OAHLLOKOSA-N 223.297 1.590 30 40 BDEB N#C[C@@H]1CC[C@@H](NC[C@@H](O)C2CCC2)C1 331944068 HVGHXPWAJRZZGY-YUSALJHKSA-N 208.305 1.429 30 40 BDEB CC(C)(CO)n1c(N)nc2ccc(C#N)cc21 675082064 RZTFNALJYSOHOW-UHFFFAOYSA-N 230.271 1.218 30 40 BDEB CC[C@@](C)(C#N)NC(=O)COc1ccccc1 44362262 JUQDZNPSNMECMF-ZDUSSCGKSA-N 232.283 1.874 30 40 BDEB NC(N)=N/N=C\c1ccc(Cl)cc1Cl 6132420 WDPPSRUIMSQVFX-PQMHYQBVSA-N 231.086 1.601 30 40 BDEB CCCC[C@@H](/C=N/NC(N)=S)C(=O)OCC 17142340 PURNANOGAJGIFY-OTIXFSKASA-N 245.348 1.175 30 40 BDEB C#Cc1cc(C=O)c(OC)cc1NC(C)=O 1776011145 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1.183 30 40 BDEB