smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc(S[C@H]2CCCC[C@H]2C)ccc1C#N 1644029574 OYUVCTOOIKDXQX-ABAIWWIYSA-N 245.391 4.538 30 20 BJED CC(C)[C@@H](C)SCCC1(C#N)CCCCC1 1643739186 ICLJMTYQLFCGFD-CYBMUJFWSA-N 239.428 4.628 30 20 BJED C=CCCCSc1cc(C)nc2ccccc12 605165001 CCTHLDSJBCMIDY-UHFFFAOYSA-N 243.375 4.602 30 20 BJED CC(C)(C)ON=C1CCC(c2ccccc2)CC1 1324558346 MIWTWNGLSXQVCR-UHFFFAOYSA-N 245.366 4.515 30 20 BJED C=C(Cl)CS[C@H](C)c1cc(F)ccc1F 917955418 MOYRSRMWRPLCTH-MRVPVSSYSA-N 248.725 4.512 30 20 BJED CC(C)c1ccc(S[C@H]2CC[C@H](C#N)C2)cc1 430137599 WJFMNRCDGPOLAL-WFASDCNBSA-N 245.391 4.594 30 20 BJED CCC(CC)(CC)SCCC(C)(C)C#N 762975377 VNQMIZYGLNVNLN-UHFFFAOYSA-N 227.417 4.628 30 20 BJED C[C@H](SCC1CCCC1)c1ccc(C#N)cc1 1652252910 LUCDQAUEVMFFEC-LBPRGKRZSA-N 245.391 4.543 30 20 BJED C=CCCCS[C@H](C)c1ccc(F)cc1 609782684 KYXVZZGIFIAYQZ-LLVKDONJSA-N 224.344 4.586 30 20 BJED CC(C)c1ccc([C@H](C)SCCC#N)cc1 413010866 IBGLVWSZIHQASG-LBPRGKRZSA-N 233.380 4.518 30 20 BJED C=C(Cl)CS[C@@H](C)c1cc(F)ccc1F 917955419 MOYRSRMWRPLCTH-QMMMGPOBSA-N 248.725 4.512 30 20 BJED C=C(C)CCN[C@@H](C)c1csc2ccccc12 775667231 XLZJVVNBENHNPE-LBPRGKRZSA-N 245.391 4.518 30 20 BJED CCC[C@H](CC)S[C@@H](C)c1cccc(C#N)c1 1559407922 OZRZYPCVGJHMMI-WFASDCNBSA-N 247.407 4.931 30 20 BJED CC(C)(C#N)CCCCSC1CCCCC1 232523247 UJBMDKUYOJONEW-UHFFFAOYSA-N 239.428 4.772 30 20 BJED CC/C=C\CCSCCCCC(C)(C)C#N 435896358 DMQFKTKLOJPMBQ-WAYWQWQTSA-N 239.428 4.796 30 20 BJED CC1(C)CCC(CSCCCCC#N)CC1 540617827 IJVVUGZCUBLGJL-UHFFFAOYSA-N 239.428 4.630 30 20 BJED C=CC[C@H](C)N[C@H](c1cccs1)C1CCCC1 163311416 AGXBUIDXMDEHNC-WFASDCNBSA-N 249.423 4.534 30 20 BJED CCC(CC)(CC)SCc1cccc(C#N)c1 1641057870 MBWFGJRZYBARTM-UHFFFAOYSA-N 247.407 4.760 30 20 BJED Cc1cccc(CSCCCC(C)(C)C#N)c1 87609158 YBWSJKJVPTYBFC-UHFFFAOYSA-N 247.407 4.558 30 20 BJED CCC(CC)S[C@@H](C)c1cccc(C#N)c1 1307298462 DYXICQNFGWYHMX-NSHDSACASA-N 233.380 4.541 30 20 BJED C=CCCCN[C@H](C)c1csc2ccccc12 754740892 URXFTXXXCVXCPL-GFCCVEGCSA-N 245.391 4.518 30 20 BJED CCC[C@@H](CC)S[C@H](C#N)C1CCCCC1 1613757114 PAZFNRXYGXNWDW-ZIAGYGMSSA-N 239.428 4.771 30 20 BJED CCCCCCCCC[C@H](CO)CCCC 144163211 MQCPPZLYNIKBNK-OAHLLOKOSA-N 228.420 4.926 30 20 BJED C=CCS[C@@H](C)c1ccc(C(F)(F)F)cc1 609633855 QYJAHFYFJPEWCD-VIFPVBQESA-N 246.297 4.686 30 20 BJED C/C(=C\Cl)CSCCCCC(C)(C)C#N 797812699 ZDHAJQPRODIXRL-DHZHZOJOSA-N 245.819 4.582 30 20 BJED C=CCCCS[C@H](C)c1nc2ccccc2o1 538668441 WIOYRTKAFAXOJA-LLVKDONJSA-N 247.363 4.588 30 20 BJED CCCCCCSCCCC(C)(C)C#N 767875296 HZFUUVSDYWDZNP-UHFFFAOYSA-N 227.417 4.630 30 20 BJED CC[C@H](SCC1(CC#N)CC1)c1ccccc1 594892419 XDOCAFIFZSFXQG-AWEZNQCLSA-N 245.391 4.565 30 20 BJED CCCC(C)=NNc1ccc(Cl)c(Cl)c1 916249831 MWLDFEILQJNURP-UHFFFAOYSA-N 245.153 4.581 30 20 BJED Cc1cccc(SCCCCC(C)(C)C#N)c1 235801145 IECAUXBIZNHJTO-UHFFFAOYSA-N 247.407 4.807 30 20 BJED CCCCCCCCSC1=N[C@H](C)CS1 766292404 GJFMVCVVBMVIDE-LLVKDONJSA-N 245.457 4.571 30 20 BJED CCC[C@@H](CC)S[C@H](C)c1cccc(C#N)c1 1559407920 OZRZYPCVGJHMMI-IUODEOHRSA-N 247.407 4.931 30 20 BJED CC(C)c1ccc(SCC2(CC#N)CC2)cc1 88259654 VMWFKGFSXMXNPA-UHFFFAOYSA-N 245.391 4.596 30 20 BJED C/C(=C/Cl)CSCCCCC(C)(C)C#N 797812700 ZDHAJQPRODIXRL-FLIBITNWSA-N 245.819 4.582 30 20 BJED CC(CCC(C)C)=NNc1ccccc1Cl 916262311 CIPBFSBJBKJJDQ-UHFFFAOYSA-N 238.762 4.564 30 20 BJED C=CCCC[C@@H](C)N[C@H](CC)c1cccs1 133106566 FMTIUZJGTWNXGP-CHWSQXEVSA-N 237.412 4.534 30 20 BJED CCC[C@H](CC)S[C@@H](C)c1ccc(C#N)cc1 1559408371 ZWVWLKZWYBUUBD-WFASDCNBSA-N 247.407 4.931 30 20 BJED C=CC[C@H](C)N[C@@H](C)c1cc2ccccc2s1 126684561 PJVGABZQGCRZHY-RYUDHWBXSA-N 245.391 4.517 30 20 BJED CCC(CC)S[C@H](C)c1ccc(C#N)cc1 609813838 XWDPBYZUBSLSRR-LLVKDONJSA-N 233.380 4.541 30 20 BJED N#CC1(CCSC2CCCC2)CCCCC1 1472924086 PBWCSQNTFDEFTC-UHFFFAOYSA-N 237.412 4.526 30 20 BJED CCC[C@H](CC)SCCCC(C)(C)C#N 477032532 CBKWPESYOGLTMC-LBPRGKRZSA-N 227.417 4.628 30 20 BJED CC[C@H](S[C@H]1CC[C@@H](C#N)C1)c1ccccc1 450865761 JKJUETRCXVNNQF-SNPRPXQTSA-N 245.391 4.563 30 20 BJED C=CCCS[C@@H](CC)c1ccc(F)cc1 610092010 DHXGGPNBCSCMCL-ZDUSSCGKSA-N 224.344 4.586 30 20 BJED C=CCCC[C@H](C)N[C@@H](CC)c1cccs1 133105987 FMTIUZJGTWNXGP-STQMWFEESA-N 237.412 4.534 30 20 BJED CC(C)c1ccc(S[C@H]2CC[C@@H](C#N)C2)cc1 430137593 WJFMNRCDGPOLAL-DOMZBBRYSA-N 245.391 4.594 30 20 BJED CC(C)(C#N)Cc1cccc(-c2ccsc2)c1 592985682 QCRNWGMTZBQYCB-UHFFFAOYSA-N 241.359 4.507 30 20 BJED N#CCCCCSc1ccc2ccccc2c1 42199417 KQFXWEWOHYAPQY-UHFFFAOYSA-N 241.359 4.626 30 20 BJED CC(C)c1ccc([C@@H](C)SCCC#N)cc1 413010864 IBGLVWSZIHQASG-GFCCVEGCSA-N 233.380 4.518 30 20 BJED CCC[C@@H](CC)SCCCC(C)(C)C#N 477032513 CBKWPESYOGLTMC-GFCCVEGCSA-N 227.417 4.628 30 20 BJED CCCCCCCCC[C@@H](CO)CCCC 144163408 MQCPPZLYNIKBNK-HNNXBMFYSA-N 228.420 4.926 30 20 BJED CC(C)(C)CCCSCCCC(C)(C)C#N 614802642 BAEBSGWGIRFYAB-UHFFFAOYSA-N 241.444 4.876 30 20 BJED C=CC[C@@H](N)c1ccc2cc3ccccc3cc2c1 1690152851 NGGIZZMSJMLTPY-GOSISDBHSA-N 247.341 4.569 30 20 BJED C=CCS[C@H](C)c1ccc(C(F)(F)F)cc1 609633854 QYJAHFYFJPEWCD-SECBINFHSA-N 246.297 4.686 30 20 BJED CC(C)C(=NNc1ccccc1)C1CCCCC1 733901659 CWYDYXZMFTWRFR-UHFFFAOYSA-N 244.382 4.691 30 20 BJED C=C(Cl)CS[C@@H](C)c1ccc(Cl)cc1 1188702372 ZSISOVUFSBIJFV-VIFPVBQESA-N 247.190 4.887 30 20 BJED CCC[C@@H](CC)S[C@@H](C)c1cccc(C#N)c1 1559407921 OZRZYPCVGJHMMI-SWLSCSKDSA-N 247.407 4.931 30 20 BJED CCC(CC)(CC)SCc1ccc(C#N)cc1 1643846980 HQLFVBPGPQUBIM-UHFFFAOYSA-N 247.407 4.760 30 20 BJED CCCC[C@H](CC)CSc1ccccc1C#N 1656287965 ZMXBTSPBMMNRCE-ZDUSSCGKSA-N 247.407 4.867 30 20 BJED C=CCCCC[C@H](C)N[C@@H](C)c1ccsc1 132000715 INKMKKHJCXMBTE-STQMWFEESA-N 237.412 4.534 30 20 BJED C=C(Cl)CS[C@H](C)c1ccc(F)cc1F 918747254 WBGIZPPTQCNDSU-MRVPVSSYSA-N 248.725 4.512 30 20 BJED C(=CC=Nc1ccccc1)C=CNc1ccccc1 1857777412 UDWRJSSBFBSTOO-UHFFFAOYSA-N 248.329 4.571 30 20 BJED C=CCC[C@H](CC)N[C@H](c1cccs1)C1CC1 461803406 PRZYSNROZNWQSQ-ZFWWWQNUSA-N 249.423 4.534 30 20 BJED C=C(Cl)CS[C@H](C)c1c(F)cccc1F 917955275 YTTFERCKVWONQG-MRVPVSSYSA-N 248.725 4.512 30 20 BJED CC(C)(C)c1ccc(CSCCCC#N)cc1 58263072 KFSZWPFXAISYFX-UHFFFAOYSA-N 247.407 4.521 30 20 BJED Cc1cc(S[C@H]2CCCC[C@@H]2C)ccc1C#N 1644029576 OYUVCTOOIKDXQX-NHYWBVRUSA-N 245.391 4.538 30 20 BJED C=CCCCC[C@@H](C)N[C@H](C)c1ccsc1 132001328 INKMKKHJCXMBTE-CHWSQXEVSA-N 237.412 4.534 30 20 BJED SC1CCCCCCCCCCC1 20476706 XDQHLVSMADKFRH-UHFFFAOYSA-N 200.391 4.590 30 20 BJED C[C@@H](SCCC#N)c1cccc2ccccc12 578844910 HEJJHTNMSPXUSB-GFCCVEGCSA-N 241.359 4.548 30 20 BJED CC(C)c1ccc(S[C@@H]2CC[C@@H](C#N)C2)cc1 430137597 WJFMNRCDGPOLAL-IUODEOHRSA-N 245.391 4.594 30 20 BJED CCCCCCCCC[C@@]1(N)CC=C(C)C1 217669166 LETIAHAWGQOPDT-OAHLLOKOSA-N 223.404 4.565 30 20 BJED Cc1cc(C)c(CSCCCCC#N)c(C)c1 480370545 MMHJVNWSZLFVQV-UHFFFAOYSA-N 247.407 4.539 30 20 BJED C=C(Cl)CS[C@H](C)c1ccc(Cl)cc1 1188702371 ZSISOVUFSBIJFV-SECBINFHSA-N 247.190 4.887 30 20 BJED Cc1ccc(SCCCC(C)(C)C#N)c(C)c1 87609096 VZXBHLBIEOKVCH-UHFFFAOYSA-N 247.407 4.726 30 20 BJED CC(C)c1ccc(S[C@@H](C)CCC#N)cc1 470449029 CNZDPXCMFMCUFF-LBPRGKRZSA-N 233.380 4.594 30 20 BJED CCC(C)(C)CCSCCCC(C)(C)C#N 480402286 NXDNKMBAJCNDEQ-UHFFFAOYSA-N 241.444 4.876 30 20 BJED Cc1cc(S[C@@H]2CCC[C@@H](C)C2)ccc1C#N 133538454 JFMFPUVKVZOPPC-BXUZGUMPSA-N 245.391 4.538 30 20 BJED C=CCCS[C@H](CC)c1ccc(F)cc1 610092005 DHXGGPNBCSCMCL-CYBMUJFWSA-N 224.344 4.586 30 20 BJED O=C(/C=C\c1ccccc1Cl)C1CCCCC1 747003651 LBQHMCNVGHWHAZ-KHPPLWFESA-N 248.753 4.503 30 20 BJED C=CCCCC[C@@H](C)N[C@@H](C)c1ccsc1 132000926 INKMKKHJCXMBTE-OLZOCXBDSA-N 237.412 4.534 30 20 BJED C=CCC[C@@H](CCC)N[C@@H](C)c1ccsc1 310034874 SRKDEKGYDQVBFP-GXTWGEPZSA-N 237.412 4.534 30 20 BJED C=CCCCCCS[C@H](C)c1ncc(C)o1 485582205 JOQVEPIXVYYZSR-GFCCVEGCSA-N 239.384 4.524 30 20 BJED C[C@H](SC1CCCCC1)c1ccc(C#N)cc1 522822575 FYIZXJREUGMTHE-LBPRGKRZSA-N 245.391 4.685 30 20 BJED Cc1ccc(S[C@H](C#N)C2CCCCC2)cc1 96604980 MFBGWXPXRFAOHI-OAHLLOKOSA-N 245.391 4.560 30 20 BJED CC/C=C/CCSCCCCC(C)(C)C#N 435896357 DMQFKTKLOJPMBQ-AATRIKPKSA-N 239.428 4.796 30 20 BJED CCCCCC[C@H](C)NN=C(C)C1CCCC1 743450086 FZJNPJIZWBRPSU-ZDUSSCGKSA-N 238.419 4.501 30 20 BJED C[C@H](CCC#N)Sc1ccc2ccccc2c1 188199853 KBRWEZMGBUNQHD-GFCCVEGCSA-N 241.359 4.624 30 20 BJED Cc1ccc(CSCCCC(C)(C)C#N)cc1 480400110 FKKUTEWEFGSBAV-UHFFFAOYSA-N 247.407 4.558 30 20 BJED Cc1cc(S[C@H]2CCC[C@H](C)C2)ccc1C#N 133538257 JFMFPUVKVZOPPC-FZMZJTMJSA-N 245.391 4.538 30 20 BJED C[C@H](SCCC#N)c1ccc2ccccc2c1 413010657 HEEFPPYYAPLCSM-LBPRGKRZSA-N 241.359 4.548 30 20 BJED CC(C)(C#N)CCCCSCC1=CCCC1 592461935 WSASZWUOHVQZOH-UHFFFAOYSA-N 237.412 4.550 30 20 BJED Cc1cc(SC[C@@H](C)CC(C)C)ccc1C#N 1473049277 UDPKMJRHRDXOIT-LBPRGKRZSA-N 247.407 4.641 30 20 BJED C=CCCCS[C@@H](C)c1ccc(F)cc1 609782692 KYXVZZGIFIAYQZ-NSHDSACASA-N 224.344 4.586 30 20 BJED C=CCC[C@H](Nc1cccc(F)c1)c1ccco1 552277396 TYRAYFLKZOZRPY-AWEZNQCLSA-N 245.297 4.538 30 20 BJED CCC[C@H](CC)SCc1ccc(CC#N)cc1 1559407825 MPIDZBUFTFQHGD-HNNXBMFYSA-N 247.407 4.565 30 20 BJED Cc1cc(SCC2CCCCC2)ccc1C#N 1614552728 CZUHDPRIQGWEEK-UHFFFAOYSA-N 245.391 4.539 30 20 BJED CCCCCC[C@@H](C)NN=C(C)C1CCCC1 743450069 FZJNPJIZWBRPSU-CYBMUJFWSA-N 238.419 4.501 30 20 BJED C=CCCCC[C@H](C)N[C@H](C)c1ccsc1 132001127 INKMKKHJCXMBTE-QWHCGFSZSA-N 237.412 4.534 30 20 BJED C=CCC[C@H](Nc1cccc(C)c1)c1ccco1 552061800 AGRXAAILZWTJKG-HNNXBMFYSA-N 241.334 4.707 30 20 BJED Cc1ccccc1[C@H](C)SCCC(C)(C)C#N 558103873 ILBBBDKGMRJRLJ-ZDUSSCGKSA-N 247.407 4.729 30 20 BJED Cc1cc(SC[C@@H](C)C(C)(C)C)ccc1C#N 1652058936 ZGAXSLCZYKDJKZ-GFCCVEGCSA-N 247.407 4.641 30 20 BJED C=C(Cl)CN(C)CCC[C@@H](CC)CCCC 1643894168 WXWAOVLUVWTUMB-AWEZNQCLSA-N 245.838 4.667 30 20 BJED C=CCCCN[C@H](C)c1cc2ccccc2s1 393938768 VCDQEZAVYBFOTP-GFCCVEGCSA-N 245.391 4.518 30 20 BJED CC[C@H](S[C@@H]1CC[C@H](C#N)C1)c1ccccc1 450865758 JKJUETRCXVNNQF-CFVMTHIKSA-N 245.391 4.563 30 20 BJED CCC(CC)(CC)SCc1ccccc1C#N 1643847213 MFYLIYPJYWMRPF-UHFFFAOYSA-N 247.407 4.760 30 20 BJED C=C(Cl)CN(C)CCC[C@H](CC)CCCC 1643894169 WXWAOVLUVWTUMB-CQSZACIVSA-N 245.838 4.667 30 20 BJED CCCC(CCC)SCc1cccc(C#N)c1 1613502065 YMMSTWNDBZIEHS-UHFFFAOYSA-N 247.407 4.760 30 20 BJED Cc1ccc(SCCCCC(C)(C)C#N)cc1 235789740 XPZURWAWSSWUEJ-UHFFFAOYSA-N 247.407 4.807 30 20 BJED C=CCCCS[C@@H](C)c1ccccc1F 609782771 PRDJOEHPELLFGW-NSHDSACASA-N 224.344 4.586 30 20 BJED CCCCCS[C@@H](C)c1ccc(C#N)cc1 609825549 DRBMADXQHCPFOX-LBPRGKRZSA-N 233.380 4.543 30 20 BJED CCCC(CCC)SCC(C)(C)CC#N 1643664076 AEZBYRYKKBGPEU-UHFFFAOYSA-N 227.417 4.628 30 20 BJED C=C(C)CCS[C@H](C)c1cccs1 308306444 OSQFDUMVFGCESQ-SNVBAGLBSA-N 212.383 4.509 30 20 BJED CCCCCCC[C@H](C)N[C@H]1CCC(F)(F)C1 310147527 GWKOZGGOWKSRCQ-STQMWFEESA-N 247.373 4.513 30 20 BJED CCCC[C@H](CC)CSCCCCC#N 480361642 HPQLJBUUWQYBNT-ZDUSSCGKSA-N 227.417 4.630 30 20 BJED CCC[C@H](CC)SCc1ccc(C#N)cc1C 1643902153 LJCVLOPDNLPDKY-HNNXBMFYSA-N 247.407 4.679 30 20 BJED CC(/C=C\C(=O)c1ccccc1)=C\c1ccccc1 34943197 JSFPOCREDUBASC-FSALDASDSA-N 248.325 4.529 30 20 BJED CC[C@@H](S[C@H](C)CCC#N)c1ccccc1 413003348 WQXXFXHQEGHOPB-TZMCWYRMSA-N 233.380 4.563 30 20 BJED CC(C)(C#N)CCCCSCC1CCCC1 232523359 BHSDDJOEJYHUGJ-UHFFFAOYSA-N 239.428 4.630 30 20 BJED C=CC[C@@H](CC)N[C@H](CCC)c1ccsc1 390746726 ANTVSPDFOTUUJK-ZIAGYGMSSA-N 237.412 4.534 30 20 BJED CC[C@H](S[C@@H](C)CCC#N)c1ccccc1 413003346 WQXXFXHQEGHOPB-JSGCOSHPSA-N 233.380 4.563 30 20 BJED CCC(CC)S[C@@H](C)c1ccc(C#N)cc1 609813839 XWDPBYZUBSLSRR-NSHDSACASA-N 233.380 4.541 30 20 BJED Cc1ccccc1[C@@H](C)SCCC(C)(C)C#N 558103872 ILBBBDKGMRJRLJ-CYBMUJFWSA-N 247.407 4.729 30 20 BJED CC[C@H](S[C@@H]1CC[C@@H](C#N)C1)c1ccccc1 450865763 JKJUETRCXVNNQF-YUELXQCFSA-N 245.391 4.563 30 20 BJED C[C@@H](SCCCC(C)(C)C#N)c1ccccc1 161105720 WWXSXELSGIMIEQ-CYBMUJFWSA-N 247.407 4.811 30 20 BJED C=CCCSCc1cccc(C(F)(F)F)c1 610087919 OCAQEGMEDJAEMT-UHFFFAOYSA-N 246.297 4.515 30 20 BJED C=C(Cl)CS[C@H](C)c1ccc(F)c(F)c1 918745871 BCLOAPXLGUYPQK-MRVPVSSYSA-N 248.725 4.512 30 20 BJED C=C(Cl)CSCc1cccc(C(F)F)c1 794899949 ZKNPQOGUFZODJY-UHFFFAOYSA-N 248.725 4.610 30 20 BJED C[C@@H](SC1CCCCC1)c1ccc(C#N)cc1 522822574 FYIZXJREUGMTHE-GFCCVEGCSA-N 245.391 4.685 30 20 BJED CCC(=NNc1ccccc1F)C1CCCCC1 750933245 ZBNWSSHUBHIJSA-UHFFFAOYSA-N 248.345 4.584 30 20 BJED C[C@@H](SCC1CCCC1)c1cccc(C#N)c1 1473098672 LLVLZJQLMONQPX-GFCCVEGCSA-N 245.391 4.543 30 20 BJED C[C@H](SCCCC(C)(C)C#N)c1ccccc1 161105611 WWXSXELSGIMIEQ-ZDUSSCGKSA-N 247.407 4.811 30 20 BJED C=CCC[C@@H](Nc1cccc(F)c1)c1ccco1 552277397 TYRAYFLKZOZRPY-CQSZACIVSA-N 245.297 4.538 30 20 BJED CC[C@H](S[C@H]1CC[C@H](C#N)C1)c1ccccc1 450865760 JKJUETRCXVNNQF-QEJZJMRPSA-N 245.391 4.563 30 20 BJED C=CCC[C@@H](Nc1cccc(C)c1)c1ccco1 552061801 AGRXAAILZWTJKG-OAHLLOKOSA-N 241.334 4.707 30 20 BJED C=CCC[C@@H](Nc1ccc(C)cc1)c1ccco1 560546861 XMMPFLSRBWQIKL-OAHLLOKOSA-N 241.334 4.707 30 20 BJED Cc1cc(S[C@@H]2CCC(C)(C)C2)ccc1C#N 1307361358 KAYNUUGNCJNGMF-CQSZACIVSA-N 245.391 4.538 30 20 BJED C=C(C)CSCc1ccc(C(F)(F)F)cc1 913396326 ZAUYPYFKIIWDQS-UHFFFAOYSA-N 246.297 4.515 30 20 BJED Cc1cc(SCCC2CCCC2)ccc1C#N 1614553220 VRPGQIVWJWIHMW-UHFFFAOYSA-N 245.391 4.539 30 20 BJED CC(C)(C#N)CCSC1CCC(C)(C)CC1 468409966 AZIIPJFIIRLIDH-UHFFFAOYSA-N 239.428 4.628 30 20 BJED C=C(C)CCN[C@@H](C)c1cc2ccccc2s1 386807859 RGSDBJUVDCLNSZ-LBPRGKRZSA-N 245.391 4.518 30 20 BJED CCCC[C@@H](CC)CSCCCCC#N 480361633 HPQLJBUUWQYBNT-CYBMUJFWSA-N 227.417 4.630 30 20 BJED C=C(Cl)CSCc1ccc(C(F)F)cc1 763399790 GNUNPLYDOSQJAY-UHFFFAOYSA-N 248.725 4.610 30 20 BJED C=CCC[C@@H](C)Nc1ccccc1NC(C)(C)C 798934841 GGWDIIQCBCFLTE-CYBMUJFWSA-N 246.398 4.664 30 20 BJED CC(C)=CCC[C@@H](C)CC=NNc1ccccc1 916245974 QGOUEZNLHYDEDE-OAHLLOKOSA-N 244.382 4.857 30 20 BJED CC[C@H](SCC(C)(C)CC#N)c1ccccc1 1640985227 CEEQEFLPDBBGBZ-AWEZNQCLSA-N 247.407 4.811 30 20 BJED Cc1ccccc1CSCCCC(C)(C)C#N 87609155 VQEGBALIDFTFGG-UHFFFAOYSA-N 247.407 4.558 30 20 BJED CC(C)c1ccc(NCCCC(C)(C)C#N)cc1 87597054 DLUDJRFWNKZGOB-UHFFFAOYSA-N 244.382 4.552 30 20 BJED O=C(/C=C\c1cccc(Cl)c1)C1CCCCC1 747003537 IROQNGCRIRVAGQ-KTKRTIGZSA-N 248.753 4.503 30 20 BJED C[C@@H](SCC1CCCC1)c1ccc(C#N)cc1 1652252907 LUCDQAUEVMFFEC-GFCCVEGCSA-N 245.391 4.543 30 20 BJED CCC[C@@H](CC)SCc1ccc(CC#N)cc1 1559407826 MPIDZBUFTFQHGD-OAHLLOKOSA-N 247.407 4.565 30 20 BJED C=CCCCCCSCCCC(C)(C)C#N 485576002 JYOMUCWLNVVLDG-UHFFFAOYSA-N 239.428 4.796 30 20 BJED C[C@@H](CCC#N)Sc1ccc2ccccc2c1 188199828 KBRWEZMGBUNQHD-LBPRGKRZSA-N 241.359 4.624 30 20 BJED CCCCCCCCNCC1(F)CCCCC1 1537960648 LLPNYFMDANWFTM-UHFFFAOYSA-N 243.410 4.609 30 20 BJED CC(C)(C#N)CCCSCC1CCCCC1 476460892 OTZQBTYJWNEGMN-UHFFFAOYSA-N 239.428 4.630 30 20 BJED CC(C)c1ccc(CS[C@@H](C)CCC#N)cc1 1640895013 OGOUERBEMNCYOB-ZDUSSCGKSA-N 247.407 4.735 30 20 BJED CC[C@@H](SCC1(CC#N)CC1)c1ccccc1 594892420 XDOCAFIFZSFXQG-CQSZACIVSA-N 245.391 4.565 30 20 BJED C=CCC[C@H](Nc1ccc(C)cc1)c1ccco1 560546859 XMMPFLSRBWQIKL-HNNXBMFYSA-N 241.334 4.707 30 20 BJED Cc1cc(SC[C@H](C)C(C)(C)C)ccc1C#N 1652058937 ZGAXSLCZYKDJKZ-LBPRGKRZSA-N 247.407 4.641 30 20 BJED CCC[C@@H](CC)S[C@@H](C#N)C1CCCCC1 1613757112 PAZFNRXYGXNWDW-KGLIPLIRSA-N 239.428 4.771 30 20 BJED C=C[C@@]1(C)CC[C@H](C(=C)C)C[C@@H]1C(=C)C 95098822 OPFTUNCRGUEPRZ-ZNMIVQPWSA-N 204.357 4.747 30 20 BJED biogenic,in-vitro Cc1ccccc1SCCCCC(C)(C)C#N 235788828 PJCHFALWQUWOCE-UHFFFAOYSA-N 247.407 4.807 30 20 BJED CCC(CC)S[C@H](C)c1cccc(C#N)c1 1307298461 DYXICQNFGWYHMX-LLVKDONJSA-N 233.380 4.541 30 20 BJED Cc1ccccc1S[C@H](C#N)C1CCCCC1 96604999 BYSGTZVIRPBEAR-OAHLLOKOSA-N 245.391 4.560 30 20 BJED CCC[C@H](CC)S[C@H](C)c1ccc(C#N)cc1 1559408368 ZWVWLKZWYBUUBD-DOMZBBRYSA-N 247.407 4.931 30 20 BJED N#Cc1cccc(SCC2CCCCCC2)c1 1307309779 WCEJQDFSKZLCKG-UHFFFAOYSA-N 245.391 4.621 30 20 BJED C=CC[C@@H](C)N[C@@H](C)c1cc2ccccc2s1 126684775 PJVGABZQGCRZHY-NEPJUHHUSA-N 245.391 4.517 30 20 BJED CC(C)(C)CCSCCCCC(C)(C)C#N 435879413 CKZASAXZMPKERI-UHFFFAOYSA-N 241.444 4.876 30 20 BJED C[C@H](C#N)Sc1ccc(C2CCCCC2)cc1 603726362 CXHSZDYMGYOKRV-GFCCVEGCSA-N 245.391 4.738 30 20 BJED CCCCCSCCCCC(C)(C)C#N 233033317 QMMFBPCEEMRKGU-UHFFFAOYSA-N 227.417 4.630 30 20 BJED CC(C)c1cccc(NCC(C)(C)CCC#N)c1 80192254 RGFMHCIJUZDJPT-UHFFFAOYSA-N 244.382 4.552 30 20 BJED CCC(CC)(CC)SCC1(C#N)CCCC1 1656452742 WHDDOIYDYOQSKA-UHFFFAOYSA-N 239.428 4.772 30 20 BJED C=CCCCS[C@H](C)c1cccc(F)c1 609803823 AIRZYOALIYNKOS-LLVKDONJSA-N 224.344 4.586 30 20 BJED Cc1cc(S[C@@H]2CCCC[C@H]2C)ccc1C#N 1644029575 OYUVCTOOIKDXQX-IAQYHMDHSA-N 245.391 4.538 30 20 BJED CC[C@@H](SCCC(C)(C)C#N)c1ccccc1 532321959 FMPVMKWYTUOVEP-CQSZACIVSA-N 247.407 4.811 30 20 BJED CCCC[C@@H](CC)CSc1cccc(C#N)c1 1458980863 NUZSYIZKOFLCJX-CYBMUJFWSA-N 247.407 4.867 30 20 BJED CC[C@@H](SCC1(C#N)CCC1)c1ccccc1 450879022 ZACFSTHMGJRMGY-CQSZACIVSA-N 245.391 4.565 30 20 BJED CCC(=NNc1cccc(F)c1)C1CCCCC1 750936822 YSQAWLNGUMCEIV-UHFFFAOYSA-N 248.345 4.584 30 20 BJED C=C(Cl)CS[C@H](CC)c1ccccc1 1656365944 ZQOWPHTWOBYVQE-GFCCVEGCSA-N 226.772 4.623 30 20 BJED CC(C)(C#N)CCCSCC1=CCCCC1 419600556 VUVMOILRCAXBDW-UHFFFAOYSA-N 237.412 4.550 30 20 BJED CC(C)(CC#N)CSCC1(C)CCCCC1 1641142462 WOVTZRYTGHWSMU-UHFFFAOYSA-N 239.428 4.630 30 20 BJED C=CCCCS[C@@H](C)c1cccc(F)c1 609803824 AIRZYOALIYNKOS-NSHDSACASA-N 224.344 4.586 30 20 BJED O=C(/C=C\c1ccc(Cl)cc1)C1CCCCC1 747003246 FSCHERQHHYZCPR-FLIBITNWSA-N 248.753 4.503 30 20 BJED CC(C)C[C@H](C)CSCCCC(C)(C)C#N 512819059 BUNZPHPKTZXVKV-ZDUSSCGKSA-N 241.444 4.732 30 20 BJED CCCCCCCCC[C@]1(N)CC=C(C)C1 217669089 LETIAHAWGQOPDT-HNNXBMFYSA-N 223.404 4.565 30 20 BJED CC(C)c1ccc([C@H](C)SCCCC#N)cc1 479545767 QQBGRDQFXZCSPM-ZDUSSCGKSA-N 247.407 4.908 30 20 BJED C=C(CC)CS[C@@H](C)c1nc2ccccc2o1 539768938 ZGWGMZIDBIVQNJ-NSHDSACASA-N 247.363 4.588 30 20 BJED CCC[C@H](CC)S[C@@H](C#N)C1CCCCC1 1613757111 PAZFNRXYGXNWDW-KBPBESRZSA-N 239.428 4.771 30 20 BJED C=C(C)CNc1cccc(CSC(C)C)c1C 742262875 GWVVZWWKSFYSRH-UHFFFAOYSA-N 249.423 4.625 30 20 BJED CCCC[C@H](CC)CSc1cccc(C#N)c1 1458980871 NUZSYIZKOFLCJX-ZDUSSCGKSA-N 247.407 4.867 30 20 BJED Cc1cc(C)c(NN=CC2CCCCC2)c(C)c1 916339870 XOKHOCXIFIUZGO-UHFFFAOYSA-N 244.382 4.590 30 20 BJED CC[C@H](SCCC(C)(C)C#N)c1ccccc1 532321958 FMPVMKWYTUOVEP-AWEZNQCLSA-N 247.407 4.811 30 20 BJED C=CCCCSCc1ccc(Cl)s1 308156919 BJOYWVFKPKRGHH-UHFFFAOYSA-N 232.801 4.601 30 20 BJED CCC(CC)SCCC1(C#N)CCCCC1 1651797152 RPRCNSRYXLFATN-UHFFFAOYSA-N 239.428 4.772 30 20 BJED CC[C@@H](SCC(C)(C)CC#N)c1ccccc1 1640985228 CEEQEFLPDBBGBZ-CQSZACIVSA-N 247.407 4.811 30 20 BJED CCCCCCCCCSC1=NCCS1 196599692 KWIORHUKPHLPGO-UHFFFAOYSA-N 245.457 4.573 30 20 BJED CC(C)(C#N)CCCCSCCCCCF 556292074 NLLROKZQZIUKGW-UHFFFAOYSA-N 245.407 4.579 30 20 BJED C=CCCCCCS[C@H](C)c1cccnc1 569643756 PBRYNIJCXWDYDO-CYBMUJFWSA-N 235.396 4.622 30 20 BJED C=CCCSCc1ccc(C(F)(F)F)cc1 523521878 INYYUDYNWQZEMK-UHFFFAOYSA-N 246.297 4.515 30 20 BJED CCCCCCCCCCC/C=C/C(=O)O 32838980 IBYFOBGPNPINBU-OUKQBFOZSA-N 226.360 4.548 30 20 BJED endogenous,in-man CC(C)c1ccc(SCCCCC#N)cc1 49579596 JXUPVIZLVKYKRX-UHFFFAOYSA-N 233.380 4.596 30 20 BJED C=CCC[C@@H](CC)N[C@H](c1cccs1)C1CC1 461803404 PRZYSNROZNWQSQ-HIFRSBDPSA-N 249.423 4.534 30 20 BJED C=CCCCN[C@@H](C)c1cc2ccccc2s1 393938770 VCDQEZAVYBFOTP-LBPRGKRZSA-N 245.391 4.518 30 20 BJED CC(C)C[C@@H](C)CSCCCC(C)(C)C#N 512819058 BUNZPHPKTZXVKV-CYBMUJFWSA-N 241.444 4.732 30 20 BJED CC(C)c1ccc(S[C@H](C)CCC#N)cc1 470449028 CNZDPXCMFMCUFF-GFCCVEGCSA-N 233.380 4.594 30 20 BJED CC(C)c1ccc(SCC2(C#N)CCC2)cc1 1651757710 UIJUEHZXRXMNEQ-UHFFFAOYSA-N 245.391 4.596 30 20 BJED CCCCCS[C@H](C)c1ccc(C#N)cc1 609825548 DRBMADXQHCPFOX-GFCCVEGCSA-N 233.380 4.543 30 20 BJED C=C(CC)CS[C@H](C)c1nc2ccccc2o1 539768937 ZGWGMZIDBIVQNJ-LLVKDONJSA-N 247.363 4.588 30 20 BJED CC(C)c1ccc(OCCCC(C)(C)C#N)cc1 57713516 XEBMRZDEZBWMJH-UHFFFAOYSA-N 245.366 4.519 30 20 BJED CCC(CC)SCCCCC(C)(C)C#N 436190202 ZHDILIDVNLVBMP-UHFFFAOYSA-N 227.417 4.628 30 20 BJED CC(C)c1ccc(CSCCCCC#N)cc1 540647383 MAFIHSGOOYCQIW-UHFFFAOYSA-N 247.407 4.737 30 20 BJED CC[C@@H](SCCCCC#N)c1ccccc1 161686586 HRJCDQWNIDQFPR-CQSZACIVSA-N 233.380 4.565 30 20 BJED CCCCCCC[C@@H](C)N[C@H]1CCC(F)(F)C1 310147525 GWKOZGGOWKSRCQ-OLZOCXBDSA-N 247.373 4.513 30 20 BJED CCC(=NOCc1ccccc1)C1CCCCC1 750933079 WVDZKOCPVKSHHU-UHFFFAOYSA-N 245.366 4.550 30 20 BJED CC[C@H](C#N)Sc1cc(C(C)(C)C)ccc1C 1472922614 UOYNKVGJGUYSMI-CYBMUJFWSA-N 247.407 4.687 30 20 BJED C=C(CC)CSC1=Nc2ccccc2CS1 773211098 XEBPYQFAYTWASX-UHFFFAOYSA-N 249.404 4.620 30 20 BJED CC(C)c1ccc(SCC(C)(C)CC#N)cc1 1651754434 PFORGLCEMYDRKA-UHFFFAOYSA-N 247.407 4.842 30 20 BJED Cc1cccc(S[C@@H](C#N)C2CCCCC2)c1 96605002 WTTAPVMWOIEVBC-HNNXBMFYSA-N 245.391 4.560 30 20 BJED CC[C@H](S[C@H](C)CCC#N)c1ccccc1 413003347 WQXXFXHQEGHOPB-OCCSQVGLSA-N 233.380 4.563 30 20 BJED CCC[C@@H](CC)S[C@@H](C)c1ccc(C#N)cc1 1559408370 ZWVWLKZWYBUUBD-SWLSCSKDSA-N 247.407 4.931 30 20 BJED C=CCCCN[C@@H](C)c1csc2ccccc12 754740910 URXFTXXXCVXCPL-LBPRGKRZSA-N 245.391 4.518 30 20 BJED CCCCCCC[C@H](C)N[C@@H]1CCC(F)(F)C1 310147526 GWKOZGGOWKSRCQ-QWHCGFSZSA-N 247.373 4.513 30 20 BJED CC(=NNc1c(C)cc(C)cc1C)C1CCCC1 743445259 MBSXFTIPWBZINB-UHFFFAOYSA-N 244.382 4.590 30 20 BJED CCCCCCCCC(=O)Nc1ccccc1C 108643897 FJQSTGKAJUAVBB-UHFFFAOYSA-N 247.382 4.684 30 20 BJED CCC[C@@H](CC)S[C@H](C)c1ccc(C#N)cc1 1559408369 ZWVWLKZWYBUUBD-IUODEOHRSA-N 247.407 4.931 30 20 BJED C=CCCC[C@@H](C)N[C@@H](CC)c1cccs1 133106406 FMTIUZJGTWNXGP-OLZOCXBDSA-N 237.412 4.534 30 20 BJED C=CCC[C@H](CCC)N[C@H](C)c1ccsc1 310034876 SRKDEKGYDQVBFP-OCCSQVGLSA-N 237.412 4.534 30 20 BJED C=CCCSCc1ccccc1C(F)(F)F 610087912 NNCYLOQIYCRFGI-UHFFFAOYSA-N 246.297 4.515 30 20 BJED C[C@H](SCCC#N)c1cccc2ccccc12 578844911 HEJJHTNMSPXUSB-LBPRGKRZSA-N 241.359 4.548 30 20 BJED Cc1occc1SCCC1(C#N)CCCCC1 1459044186 ZDTDHMFYUQUVDX-UHFFFAOYSA-N 249.379 4.544 30 20 BJED CC(C)c1ccc(CS[C@H](C)CCC#N)cc1 1640895012 OGOUERBEMNCYOB-CYBMUJFWSA-N 247.407 4.735 30 20 BJED C=CCC[C@@H](CC)N[C@@H](c1cccs1)C1CC1 461803405 PRZYSNROZNWQSQ-UKRRQHHQSA-N 249.423 4.534 30 20 BJED CC(C)c1ccc([C@@H](C)SCCCC#N)cc1 479545766 QQBGRDQFXZCSPM-CYBMUJFWSA-N 247.407 4.908 30 20 BJED CC(=C/c1ccccc1)/C=C/C(=O)c1ccccc1 6360599 JSFPOCREDUBASC-NQDQBVNISA-N 248.325 4.529 30 20 BJED C[C@H](SC1CCCCC1)c1cccc(C#N)c1 1188309247 BSXHWLYNVLSXKB-LBPRGKRZSA-N 245.391 4.685 30 20 BJED Cc1cc(S[C@@H]2CCCC[C@@H]2C)ccc1C#N 1644029577 OYUVCTOOIKDXQX-XHDPSFHLSA-N 245.391 4.538 30 20 BJED CCCC[C@@H](CC)CSc1ccc(C#N)cc1 1643650658 XTWKJPNRNYQWSK-CYBMUJFWSA-N 247.407 4.867 30 20 BJED C=C(Cl)CS[C@@H](C)c1c(F)cccc1F 917955284 YTTFERCKVWONQG-QMMMGPOBSA-N 248.725 4.512 30 20 BJED CCC[C@H](CC)S[C@H](C#N)C1CCCCC1 1613757113 PAZFNRXYGXNWDW-UONOGXRCSA-N 239.428 4.771 30 20 BJED N#CCCSc1ccc(C2CCCCC2)cc1 603841245 YYMVSNBDBRYWDW-UHFFFAOYSA-N 245.391 4.740 30 20 BJED C=CCC[C@@H](Nc1ccc(F)cc1)c1ccco1 556886999 ODBPCRAUEDQAGK-CQSZACIVSA-N 245.297 4.538 30 20 BJED C=C(C)c1ccc(CC(=C)C2CCC2)cc1 95933404 MRWOIEKTLJWOAB-UHFFFAOYSA-N 212.336 4.619 30 20 BJED C=CCCCS[C@H](C)c1ccccc1F 609782770 PRDJOEHPELLFGW-LLVKDONJSA-N 224.344 4.586 30 20 BJED CCCC(CCC)SCc1ccccc1C#N 1559364599 IKGDTVSGHKVYQD-UHFFFAOYSA-N 247.407 4.760 30 20 BJED Cc1ccc(S[C@@H](C#N)C2CCCCC2)cc1 96604979 MFBGWXPXRFAOHI-HNNXBMFYSA-N 245.391 4.560 30 20 BJED C=CCCNc1cccc(CSC(C)C)c1C 462182940 AQDTYOHVSJJBRW-UHFFFAOYSA-N 249.423 4.625 30 20 BJED Cc1ccc(C(C)(C)C)cc1SCCCC#N 57471753 KEAOBPFJUPFSBN-UHFFFAOYSA-N 247.407 4.688 30 20 BJED C=CCC[C@H](Nc1ccc(F)cc1)c1ccco1 556886995 ODBPCRAUEDQAGK-AWEZNQCLSA-N 245.297 4.538 30 20 BJED CC(C)=CCC[C@H](C)CC=NNc1ccccc1 916245973 QGOUEZNLHYDEDE-HNNXBMFYSA-N 244.382 4.857 30 20 BJED CCCCCCCCCC1(N)CC(C)=C(C)C1 217671051 VGGMYOADWCBAIT-UHFFFAOYSA-N 237.431 4.955 30 20 BJED C[C@H](SCC1CCCC1)c1cccc(C#N)c1 1473098673 LLVLZJQLMONQPX-LBPRGKRZSA-N 245.391 4.543 30 20 BJED C=C(C)CSCc1cccc(C(F)(F)F)c1 913396170 OFPLSTYXTPIPGK-UHFFFAOYSA-N 246.297 4.515 30 20 BJED CCC(CC)(CC)SCC(C)(C)CC#N 1613708101 JCLYFABLJRKGSE-UHFFFAOYSA-N 227.417 4.628 30 20 BJED C=C(Cl)CSCc1ccc(C(C)C)cc1 1188707789 KPFRLAJDCDNNML-UHFFFAOYSA-N 240.799 4.796 30 20 BJED CC(C)c1ccc(SCCC(C)(C)C#N)cc1 87324208 AMGLFAMIKSSYJR-UHFFFAOYSA-N 247.407 4.842 30 20 BJED CCCCCCCC/C=C/CCCC(=O)O 32786138 AFGUVBVUFZMJMX-MDZDMXLPSA-N 226.360 4.548 30 20 BJED endogenous,in-man C=C(Cl)CS[C@@H](CC)c1ccccc1 1656365945 ZQOWPHTWOBYVQE-LBPRGKRZSA-N 226.772 4.623 30 20 BJED CC(C)c1ccccc1NCCCC(C)(C)C#N 87597010 ZGTOURBPWCRPPJ-UHFFFAOYSA-N 244.382 4.552 30 20 BJED C=CC[C@@H](CC)N[C@@H](CCC)c1ccsc1 390746723 ANTVSPDFOTUUJK-KGLIPLIRSA-N 237.412 4.534 30 20 BJED CCCc1ccc(CSCCCCC#N)cc1 481901190 QCMZOYULDJHUCE-UHFFFAOYSA-N 247.407 4.566 30 20 BJED CCCC[C@@H](CC)CSc1ccccc1C#N 1656287963 ZMXBTSPBMMNRCE-CYBMUJFWSA-N 247.407 4.867 30 20 BJED C=CCCCS[C@H](C)c1cccs1 308322608 ZOMHCBCGKJKSEY-SNVBAGLBSA-N 212.383 4.509 30 20 BJED C[C@@H](SCCC#N)c1ccc2ccccc2c1 413010651 HEEFPPYYAPLCSM-GFCCVEGCSA-N 241.359 4.548 30 20 BJED C=CC[C@@H](C)N[C@H](C)c1cc2ccccc2s1 126685270 PJVGABZQGCRZHY-VXGBXAGGSA-N 245.391 4.517 30 20 BJED C=CCCNc1ccc2oc3ccccc3c2c1 607149488 QNCVSRRIKJAZRW-UHFFFAOYSA-N 237.302 4.574 30 20 BJED Cc1cc(SC[C@H](C)CC(C)C)ccc1C#N 1473049276 UDPKMJRHRDXOIT-GFCCVEGCSA-N 247.407 4.641 30 20 BJED C=CC[C@H](C)N[C@@H](c1cccs1)C1CCCC1 163311188 AGXBUIDXMDEHNC-SWLSCSKDSA-N 249.423 4.534 30 20 BJED C=CCCCS[C@@H](C)c1nc2ccccc2o1 538668447 WIOYRTKAFAXOJA-NSHDSACASA-N 247.363 4.588 30 20 BJED CC[C@H](SCCCCC#N)c1ccccc1 161686458 HRJCDQWNIDQFPR-AWEZNQCLSA-N 233.380 4.565 30 20 BJED C=CC[C@@H](C)N[C@@H](c1cccs1)C1CCCC1 163311309 AGXBUIDXMDEHNC-IUODEOHRSA-N 249.423 4.534 30 20 BJED C=CC[C@H](CC)N[C@H](CCC)c1ccsc1 390746725 ANTVSPDFOTUUJK-UONOGXRCSA-N 237.412 4.534 30 20 BJED Cc1ccccc1S[C@@H](C#N)C1CCCCC1 96604998 BYSGTZVIRPBEAR-HNNXBMFYSA-N 245.391 4.560 30 20 BJED C=CCCCCCS[C@@H](C)c1ncc(C)o1 485582206 JOQVEPIXVYYZSR-LBPRGKRZSA-N 239.384 4.524 30 20 BJED CCCCCCCCCCc1ccccn1 100071137 QWKKIWGATLDTLF-UHFFFAOYSA-N 219.372 4.765 30 20 BJED CCCC(CCC)SCCC(C)(C)C#N 463269856 ZLYOLLBFIKEZPD-UHFFFAOYSA-N 227.417 4.628 30 20 BJED CCCCCCCCSC1=N[C@@H](C)CS1 766292428 GJFMVCVVBMVIDE-NSHDSACASA-N 245.457 4.571 30 20 BJED C=CC[C@H](C)N[C@H](C)c1cc2ccccc2s1 126685015 PJVGABZQGCRZHY-NWDGAFQWSA-N 245.391 4.517 30 20 BJED Cc1cc(S[C@H]2CCC(C)(C)C2)ccc1C#N 1307361356 KAYNUUGNCJNGMF-AWEZNQCLSA-N 245.391 4.538 30 20 BJED CC1(C)CCC(SCC(C)(C)CC#N)CC1 1189138501 LRIYYQWGBRJBCT-UHFFFAOYSA-N 239.428 4.628 30 20 BJED CC[C@H](SCC1(C#N)CCC1)c1ccccc1 450879021 ZACFSTHMGJRMGY-AWEZNQCLSA-N 245.391 4.565 30 20 BJED CCC(C)(C)CCSc1ccc(C#N)c(C)c1 1614553029 NZKJJWSZOYNUAH-UHFFFAOYSA-N 247.407 4.785 30 20 BJED C=CC[C@@H](C)N[C@H](c1cccs1)C1CCCC1 163311564 AGXBUIDXMDEHNC-DOMZBBRYSA-N 249.423 4.534 30 20 BJED CCCC[C@H](CC)CSc1ccc(C#N)cc1 1643650659 XTWKJPNRNYQWSK-ZDUSSCGKSA-N 247.407 4.867 30 20 BJED CC(C)c1ccccc1OCCCC(C)(C)C#N 57713509 SAISBWLFMGGLSF-UHFFFAOYSA-N 245.366 4.519 30 20 BJED CCC(C=NNc1cccc2ccccc12)CC 747060310 PGJAODHAMKCKII-UHFFFAOYSA-N 240.350 4.674 30 20 BJED CC[C@@H](C#N)Sc1cc(C(C)(C)C)ccc1C 1472922615 UOYNKVGJGUYSMI-ZDUSSCGKSA-N 247.407 4.687 30 20 BJED C=C(C)CCN[C@H](C)c1cc2ccccc2s1 386807858 RGSDBJUVDCLNSZ-GFCCVEGCSA-N 245.391 4.518 30 20 BJED CCC[C@@H](CC)SCc1ccc(C#N)cc1C 1643902154 LJCVLOPDNLPDKY-OAHLLOKOSA-N 247.407 4.679 30 20 BJED C=C(C)CCN[C@H](C)c1csc2ccccc12 775667230 XLZJVVNBENHNPE-GFCCVEGCSA-N 245.391 4.518 30 20 BJED N#C[C@H](SC1CCCCC1)C1CCCCC1 96604977 MANCMXYJXRKURW-AWEZNQCLSA-N 237.412 4.525 30 20 BJED CC(C)[C@H](C)SCCC1(C#N)CCCCC1 1643739287 ICLJMTYQLFCGFD-ZDUSSCGKSA-N 239.428 4.628 30 20 BJED Cc1ccc(SCCCC(C)(C)C#N)cc1C 87609108 SUAUVGZPBZWTKZ-UHFFFAOYSA-N 247.407 4.726 30 20 BJED CCC[C@H](CC)S[C@H](C)c1cccc(C#N)c1 1559407919 OZRZYPCVGJHMMI-DOMZBBRYSA-N 247.407 4.931 30 20 BJED CCC(=NNc1ccc(F)cc1)C1CCCCC1 750916134 HCYYGQWESJQVDN-UHFFFAOYSA-N 248.345 4.584 30 20 BJED CC(C)(C#N)CCCCSc1cccs1 232524838 QQPOWNMTYVYHHJ-UHFFFAOYSA-N 239.409 4.560 30 20 BJED C=CC[C@H](CC)N[C@@H](CCC)c1ccsc1 390746722 ANTVSPDFOTUUJK-KBPBESRZSA-N 237.412 4.534 30 20 BJED C=C(C)CCSC1=Nc2ccccc2CS1 775173145 KOPROQWDOQLEAR-UHFFFAOYSA-N 249.404 4.620 30 20 BJED Cc1cccc([C@@H](C)SCCC(C)(C)C#N)c1 580491533 NNRXJKCIXVJXQX-CYBMUJFWSA-N 247.407 4.729 30 20 BJED CC(C)c1ccc(NCC(C)(C)CCC#N)cc1 80191668 NIBVIKBFNVFECY-UHFFFAOYSA-N 244.382 4.552 30 20 BJED Cc1cccc(S[C@H](C#N)C2CCCCC2)c1 96605003 WTTAPVMWOIEVBC-OAHLLOKOSA-N 245.391 4.560 30 20 BJED CCCC(CCC)SCC1(C#N)CCCC1 1559364815 NNQCVPGEMWDHRD-UHFFFAOYSA-N 239.428 4.772 30 20 BJED C=CCCC[C@H](C)N[C@H](CC)c1cccs1 133106195 FMTIUZJGTWNXGP-QWHCGFSZSA-N 237.412 4.534 30 20 BJED C=CCC[C@H](CC)N[C@@H](c1cccs1)C1CC1 461803403 PRZYSNROZNWQSQ-DZGCQCFKSA-N 249.423 4.534 30 20 BJED C=C(Cl)CS[C@@H](C)c1ccc(F)c(F)c1 918745889 BCLOAPXLGUYPQK-QMMMGPOBSA-N 248.725 4.512 30 20 BJED CC(C)c1cccc(OCCCC(C)(C)C#N)c1 57713513 XIVDWNSTIXQCPS-UHFFFAOYSA-N 245.366 4.519 30 20 BJED CCCCCCCCc1ccc2c(c1)CCN2 114101141 NIWRBIINKFRDJW-UHFFFAOYSA-N 231.383 4.558 30 20 BJED N#C[C@@H](SC1CCCCC1)C1CCCCC1 96604975 MANCMXYJXRKURW-CQSZACIVSA-N 237.412 4.525 30 20 BJED C=CCC[C@@H](CCC)N[C@H](C)c1ccsc1 310034877 SRKDEKGYDQVBFP-TZMCWYRMSA-N 237.412 4.534 30 20 BJED Cc1cccc([C@H](C)SCCC(C)(C)C#N)c1 580491534 NNRXJKCIXVJXQX-ZDUSSCGKSA-N 247.407 4.729 30 20 BJED C=C(Cl)CSCc1ccccc1C1CC1 1189146524 VURFDUJDYHQKDC-UHFFFAOYSA-N 238.783 4.550 30 20 BJED N#CC1(CCSc2ccccc2)CCCCC1 92273542 IHIWUIRDIVBRST-UHFFFAOYSA-N 245.391 4.643 30 20 BJED CCCC(C)=NNc1ccc(Cl)cc1Cl 916338551 PDSSVOOBZWXICX-UHFFFAOYSA-N 245.153 4.581 30 20 BJED CC(C)c1ccc(S[C@@H]2CC[C@H](C#N)C2)cc1 430137598 WJFMNRCDGPOLAL-SWLSCSKDSA-N 245.391 4.594 30 20 BJED C=CCC[C@H](C)Nc1ccccc1NC(C)(C)C 798934842 GGWDIIQCBCFLTE-ZDUSSCGKSA-N 246.398 4.664 30 20 BJED Cc1ccc(C)c(SCCCC(C)(C)C#N)c1 87609114 STOSSSDPZNOOEC-UHFFFAOYSA-N 247.407 4.726 30 20 BJED C=CCCSc1ccc2ccccc2c1 303827716 QGZOQZJSRCVJKA-UHFFFAOYSA-N 214.333 4.508 30 20 BJED C=CC[C@H](N)c1ccc2cc3ccccc3cc2c1 1690152852 NGGIZZMSJMLTPY-SFHVURJKSA-N 247.341 4.569 30 20 BJED C=CCCCCCS[C@@H](C)c1cccnc1 569643760 PBRYNIJCXWDYDO-ZDUSSCGKSA-N 235.396 4.622 30 20 BJED Cc1cc(S[C@@H]2CCC[C@H](C)C2)ccc1C#N 133537979 JFMFPUVKVZOPPC-SMDDNHRTSA-N 245.391 4.538 30 20 BJED CC[C@@H](S[C@@H](C)CCC#N)c1ccccc1 413003340 WQXXFXHQEGHOPB-GXTWGEPZSA-N 233.380 4.563 30 20 BJED N#CC1(c2ccc3ccccc3c2)CCCCC1 91302129 NQSOUGNZKSOFCV-UHFFFAOYSA-N 235.330 4.565 30 20 BJED C[C@@H](SC1CCCCC1)c1cccc(C#N)c1 1188309246 BSXHWLYNVLSXKB-GFCCVEGCSA-N 245.391 4.685 30 20 BJED C=CCCCSC1=Nc2ccccc2CS1 735414276 NCTJBAXRXCYGGJ-UHFFFAOYSA-N 249.404 4.620 30 20 BJED CC(/C=C\C(=O)c1ccccc1)=C/c1ccccc1 34943198 JSFPOCREDUBASC-ZJQKOVPWSA-N 248.325 4.529 30 20 BJED Cc1cc(S[C@H]2CCC[C@@H](C)C2)ccc1C#N 133538639 JFMFPUVKVZOPPC-RISCZKNCSA-N 245.391 4.538 30 20 BJED C=CCC[C@H](CCC)N[C@@H](C)c1ccsc1 310034875 SRKDEKGYDQVBFP-JSGCOSHPSA-N 237.412 4.534 30 20 BJED CCCCCCC[C@@H](C)N[C@@H]1CCC(F)(F)C1 310147524 GWKOZGGOWKSRCQ-CHWSQXEVSA-N 247.373 4.513 30 20 BJED C=CCCCS[C@@H](C)c1cccs1 308322607 ZOMHCBCGKJKSEY-JTQLQIEISA-N 212.383 4.509 30 20 BJED CC(CCC(C)C)=NNc1ccc(Cl)cc1 916246958 QKCQEGXEHSVPRK-UHFFFAOYSA-N 238.762 4.564 30 20 BJED C[C@@H](C#N)Sc1ccc(C2CCCCC2)cc1 603726384 CXHSZDYMGYOKRV-LBPRGKRZSA-N 245.391 4.738 30 20 BJED C=C(Cl)CS[C@@H](C)c1ccc(F)cc1F 918747255 WBGIZPPTQCNDSU-QMMMGPOBSA-N 248.725 4.512 30 20 BJED C=C(C)CCS[C@@H](C)c1cccs1 308306442 OSQFDUMVFGCESQ-JTQLQIEISA-N 212.383 4.509 30 20 BJED