smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc([C@H](O)[C@@H](NN=C(N)N)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1 25585153 PDLMBQBQNCUTNU-HOCLYGCPSA-N 413.394 0.393 30 50 HCEA CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H](O)[C@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 257347738 SCJGVVPELCLEBM-NLRWUALESA-N 400.413 0.172 30 50 HCEA CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@](C)(O)[C@@H]4[C@@H]5O[C@@H]5C(C)(C)[C@]4(O)[C@@H](O)C[C@]31C[C@]2(C)O 257502109 OHDPFRGZBUACTR-BNQIZQMESA-N 410.507 0.756 30 50 HCEA biogenic CC(=O)NCC(=O)N[C@]1(C)CCOC2(CCN(c3cccc(C#N)n3)CC2)[C@H]1O 1772700805 FRBUXVFMMDLFIA-RBUKOAKNSA-N 401.467 0.084 30 50 HCEA C=CCN1CC[C@H](N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)C1=O 252493597 NDOZGCHDODNXGK-CVEARBPZSA-N 424.523 0.937 30 50 HCEA C=CCn1c(-c2ccccc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)c1=S 252536917 JUKJHIJAKYBLRJ-QYXWGXCQSA-N 420.491 0.383 30 50 HCEA Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)cc3)n2CCO)n(C)c1=O 5226268 PGMVKXBEEMRMDF-GIJQJNRQSA-N 421.255 0.635 30 50 HCEA biogenic CC[C@@H](C)C(=O)NCc1nnc2n1CCN(C(=O)C1=CC(=O)CC(C)(C)O1)CC2 11996040 NJNNFOPYRDVAFK-CYBMUJFWSA-N 403.483 0.977 30 50 HCEA O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 257347314 DUQSHOYTJZQTCQ-AEASCRCJSA-N 418.398 0.173 30 50 HCEA CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21 253387603 FYRLJUJGNGSBEC-DICRZQGBSA-N 414.849 0.974 30 50 HCEA C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@@H]32)C(=O)NC1=S 169678480 LTTDPBPLIGUJHN-DNVCBOLYSA-N 415.475 0.687 30 50 HCEA O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O 13514077 XQWFHGOIUZFQPJ-LXGDFETPSA-N 418.398 0.173 30 50 HCEA biogenic,in-vitro CO[C@](C)(CO)CNC(=NCCC(=O)N(C)C)N[C@H]1CCO[C@@H](c2nccn2C)C1 1875344960 PWIAQMBXASPAQN-YRNRMSPPSA-N 424.546 0.051 30 50 HCEA CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOS(C)(=O)=O 725325814 XAHYLBKEJWWORN-UHFFFAOYSA-N 415.505 0.554 30 50 HCEA C=CCN1CC[C@@H](N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)C1=O 252493600 NDOZGCHDODNXGK-JKSUJKDBSA-N 424.523 0.937 30 50 HCEA C#CCCC1(CCNC(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)N=N1 2325893712 VWVQFEIOJCOECU-CYBMUJFWSA-N 403.464 0.769 30 50 HCEA Cn1oc(C(=O)N2CCC(=O)NCCN(c3nc(Cl)c(C#N)s3)CC2)cc1=O 952883221 ZADCSINILIJQEO-UHFFFAOYSA-N 424.870 0.429 30 50 HCEA C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@@H]32)C(=O)NC1=S 169678481 LTTDPBPLIGUJHN-BEFAXECRSA-N 415.475 0.687 30 50 HCEA C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)NC1=S 247995222 MDPRWFAINGJGMW-KBXCAEBGSA-N 402.432 0.772 30 50 HCEA C=CCNC(=O)CN1CCC2(CC1)OCC[C@@](C)(NC(=O)c1cccnc1)[C@@H]2O 1772704089 KBVITVMUTSPNIY-VQTJNVASSA-N 402.495 0.488 30 50 HCEA CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1oc(-c2cccc3ccccc23)nc1C#N 2050025161 XDJNCWRLFWDAII-ZSYWTGECSA-N 413.430 0.239 30 50 HCEA N#Cc1cc[nH]c(=NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325896043 PJUZWLZORWRDEE-QGZVFWFLSA-N 417.425 0.821 30 50 HCEA Cn1nc(C(=O)NCC2CCN(Cc3cc(C#CCO)cs3)CC2)ccc1=O 828644649 QPIDFGZUJWRNOO-UHFFFAOYSA-N 400.504 0.828 30 50 HCEA N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](CNC(=O)CCn2cnnc2)C1 826795767 MSFHMKLFBUVJMA-HNNXBMFYSA-N 402.480 0.757 30 50 HCEA Cc1c([C@@H](N)C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cnn1C 1875350679 WXZDGFFSTBQFNW-CYBMUJFWSA-N 412.269 0.868 30 50 HCEA CC(C)OC[C@@H](O)Cn1c(N/N=C\c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 5313416 WXVSBZKPEWFEPC-QFUZRPNGSA-N 416.438 0.361 30 50 HCEA CN1CC(=O)OB(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)OC(=O)C1 170164703 REUFZLUZOIJDBP-UHFFFAOYSA-N 412.232 0.605 30 50 HCEA CC1(OCC#CCN2CCOCC2)COC(C)(OCC#CCN2CCOCC2)OC1 20494888 RLLWRMTZCOKYKM-UHFFFAOYSA-N 422.522 0.170 30 50 HCEA CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cn(C)nc1-c1ccc(C#N)cc1 491181430 DHZKGGLRBUOQFO-QGZVFWFLSA-N 401.492 0.694 30 50 HCEA Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1 8661038 ARDMAAWNUMGGBG-MNPVBQOISA-N 414.466 0.964 30 50 HCEA CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1NC(C)=O 43946871 TUVPMGIRDJCQKW-GVLSGGHMSA-N 415.464 0.712 30 50 HCEA CCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 8234408 MJWCZWAVSJZQNL-KBPBESRZSA-N 419.544 0.958 30 50 HCEA biogenic,in-vivo N#Cc1cc[nH]c(=NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325896042 PJUZWLZORWRDEE-KRWDZBQOSA-N 417.425 0.821 30 50 HCEA CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H](O)[C@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 257347739 SCJGVVPELCLEBM-ZHZXCYKASA-N 400.413 0.172 30 50 HCEA O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 257347315 DUQSHOYTJZQTCQ-DQLHIYBESA-N 418.398 0.173 30 50 HCEA CC#CC(=O)N1CC(=O)N(CCC(=O)OC)C[C@H](OCc2cccc(OC)c2)C1 14531661 SUDBZKLCMQIMKM-SFHVURJKSA-N 402.447 0.838 30 50 HCEA CCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)N=C1NS(=O)(=O)c2ccccc21 2325739137 ZQQXSFYNPSJWBN-RISCZKNCSA-N 419.463 0.127 30 50 HCEA COc1ccc([C@@H](O)[C@@H](NN=C(N)N)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1 25585147 PDLMBQBQNCUTNU-GOEBONIOSA-N 413.394 0.393 30 50 HCEA CO[C@@H]1[C@@H]([C@@H](CN=[N+]=[N-])OS(C)(=O)=O)O[C@@H](OC)[C@H]1NC(=O)c1ccccc1 4565669 PYQWJKKWMYIYMM-YMSVYLFOSA-N 414.440 0.826 30 50 HCEA CC(=O)OC[C@@H]1O[C@H](SCC#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 76938882 ZNQCXCWNORCJGV-ZVDSWSACSA-N 403.409 0.326 30 50 HCEA C=CCn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)c(C)n23)n(C)c1=O 19201048 VVTQOCITFRSPAR-UHFFFAOYSA-N 400.483 0.675 30 50 HCEA Cn1cc(C#N)cc1C(=O)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857672090 JDADNYQIEITFJY-LJQANCHMSA-N 413.522 0.976 30 50 HCEA CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1 4565626 GSSSZKORNYDCCM-XYFZXANASA-N 414.440 0.826 30 50 HCEA CO[C@](C)(CO)CNC(=NCCC(=O)N(C)C)N[C@H]1CCO[C@H](c2nccn2C)C1 1875344957 PWIAQMBXASPAQN-FTRWYGJKSA-N 424.546 0.051 30 50 HCEA Cc1nsc(N2CCNC(=O)CCN(C(=O)CN3CCCC3=O)CC2)c1C#N 952880064 MPWMKCLBBAZIJW-UHFFFAOYSA-N 404.496 0.101 30 50 HCEA C=CCN(C(=O)CN(c1cccc(C)c1)S(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1506399906 FOGSCYYQCVXLQM-MRXNPFEDSA-N 400.522 0.963 30 50 HCEA Cc1nn(C)cc1[C@@H](N)C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1 1875350154 CRLLCRFGOWKLIG-CYBMUJFWSA-N 412.269 0.868 30 50 HCEA CC(C)(C)OC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 1857788930 DCSQNPDDWGCFIB-UHFFFAOYSA-N 418.443 0.558 30 50 HCEA CS(=O)(=O)O[C@@H]1[C@H](COC(=O)c2ccccc2)O[C@H]2[C@H]1Oc1nc(=O)ccn12 257355718 CFTIULAQLRHLFJ-ATGSNQNLSA-N 408.388 0.104 30 50 HCEA C=CCC1(NC(=O)c2nc[nH]c3ncnc2-3)CCN(C(=O)CN=c2cc[nH]cc2)CC1 1875330499 ZXVHOORVSWHTTL-UHFFFAOYSA-N 420.477 0.901 30 50 HCEA CC(=O)OC[C@@H]1O[C@@H](SCCC#N)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 37245869 RYXPXWMVQWZEGA-KSWRQPAISA-N 417.436 0.716 30 50 HCEA C=C(C)CN1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)CC1 952961457 CSOYTIGASOTNCQ-UHFFFAOYSA-N 402.542 0.787 30 50 HCEA O[C@@H]1C[C@@H]2NC(=NCc3ccc(N4CCN(c5ncccn5)CC4)c(F)c3)N[C@@H]2C1 1875309633 GRSPBQZEGUNWJM-VBUUOAMHSA-N 411.485 0.883 30 50 HCEA CCOc1nc(NC)nc(N/C(O)=N/S(=O)(=O)c2ccccc2C(=O)OC)n1 2566361 ZINJLDJMHCUBIP-UHFFFAOYSA-N 410.412 0.813 30 50 HCEA in-vitro CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21 229753162 YUDPHVGWSPLQCF-ROYATCLZSA-N 414.849 0.974 30 50 HCEA N#Cc1c(CCCNC(=O)[C@H]2CCCN(CC(=O)O)C2=O)nn(-c2ccccc2)c1N 2325878584 VGUMYVOWWYCJCJ-OAHLLOKOSA-N 424.461 0.698 30 50 HCEA CC1(C)NC(=O)N(C[C@@](C)(O)C(=O)N2CCCN(c3ccccc3C#N)CC2)C1=O 170610294 DJHNQXSTSYCGKW-OAQYLSRUSA-N 413.478 0.678 30 50 HCEA Cc1c([C@H](N)C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cnn1C 1875350680 WXZDGFFSTBQFNW-ZDUSSCGKSA-N 412.269 0.868 30 50 HCEA NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1 2391038 QHYNODSDBUNAIJ-UHFFFAOYSA-N 421.460 0.504 30 50 HCEA biogenic N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2nnc(C3CC3)n2)c1 1875350330 IRADAIOMDNPGQJ-UHFFFAOYSA-N 411.241 0.690 30 50 HCEA C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CC[C@@H](C)N(C(=O)[C@@H]3C[C@H]3C3CC3)C2)C1=O 2325872757 LVDLCWHDJGZPES-DMRZNYOFSA-N 416.478 0.505 30 50 HCEA CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1NC(C)=O 43946866 TUVPMGIRDJCQKW-IYYNEKPFSA-N 415.464 0.712 30 50 HCEA Cc1nsc(N2CCNC(=O)CCN(C(=O)c3cc(=O)n(C)o3)CC2)c1C#N 952881454 RLFSTIXTHDMMNB-UHFFFAOYSA-N 404.452 0.084 30 50 HCEA C=CCOc1cccc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1 952961383 SZRHOWFKNUARCP-UHFFFAOYSA-N 408.524 0.501 30 50 HCEA CC(=O)c1cn(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)nn1 1875350768 ZVYPPMUNJQSQPX-UHFFFAOYSA-N 412.225 0.620 30 50 HCEA C#CCCC1(CCNC(=O)c2cccc(C(=O)N3CCS(=O)(=O)CC3)n2)N=N1 2325893617 KTZRTCPRAZDBCX-UHFFFAOYSA-N 403.464 0.648 30 50 HCEA C=CCN1CC[C@@H](N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)C1=O 252493599 NDOZGCHDODNXGK-HZPDHXFCSA-N 424.523 0.937 30 50 HCEA CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1cn(C)nc1-c1ccc(C#N)cc1 491181429 DHZKGGLRBUOQFO-KRWDZBQOSA-N 401.492 0.694 30 50 HCEA CS(=O)(=O)O[C@@H]1[C@H](COC(=O)c2ccccc2)O[C@@H]2[C@@H]1Oc1nc(=O)ccn12 4901370 CFTIULAQLRHLFJ-ZGKBOVNRSA-N 408.388 0.104 30 50 HCEA CCc1cc(C(=O)NCC#CCNC(=O)c2cc(CC)c(=O)n(C)c2)cn(C)c1=O 2325741456 FXORMJVGWYAYIX-UHFFFAOYSA-N 410.474 0.372 30 50 HCEA C#CCCC1(CCNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)N=N1 2325893578 GJQBJVLAHIUEEW-UHFFFAOYSA-N 403.464 0.503 30 50 HCEA O=C(/C=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccc(O)cc1O 257691449 YNWXJFQOCHMPCK-JIKBEBCBSA-N 418.398 0.173 30 50 HCEA endogenous,in-man C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@@]12CO[C@@H](O)[C@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O 1772820284 WORCTCAHGPHFQO-HOXWJBLXSA-N 420.458 0.739 30 50 HCEA Cc1nn(C)cc1[C@H](N)C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1 1875350155 CRLLCRFGOWKLIG-ZDUSSCGKSA-N 412.269 0.868 30 50 HCEA C#CC(C)(C)C(=O)NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325895261 MUQAEMIPJXMZKT-MRXNPFEDSA-N 409.442 0.796 30 50 HCEA CC(=O)OC[C@@H]1O[C@@H](SCCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 25631327 RYXPXWMVQWZEGA-WOYTXXSLSA-N 417.436 0.716 30 50 HCEA O=S(=O)(c1cc[nH]c(=NCC#CCCO)c1)N(CCO)Cc1cccnc1Cl 1875343069 PDGQDCLTDGMMLS-UHFFFAOYSA-N 424.910 0.533 30 50 HCEA CO[C@@H]1O[C@H]([C@@H](CN=[N+]=[N-])OS(C)(=O)=O)[C@H](OC)[C@@H]1NC(=O)c1ccccc1 33850645 PYQWJKKWMYIYMM-JTTNIQEDSA-N 414.440 0.826 30 50 HCEA COc1cc(/C(O)=N/C[C@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)on1 328603755 HBKOORKWGQWCOK-ZDUSSCGKSA-N 402.455 0.835 30 50 HCEA C=CCCO[C@@H](C)C(=O)N1CCC(=O)NCCN(c2nc(C)nc(N(C)C)n2)CC1 952882184 UQTWIKCTSFBWNQ-HNNXBMFYSA-N 419.530 0.382 30 50 HCEA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)O/N=C(\N)c2ccncc2)cc1 5041855 FDLOQKXUFPEJJU-HNNXBMFYSA-N 402.432 0.933 30 50 HCEA Cn1ncc2c1CCN[C@H]2C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1 1875350349 JEZYZJUJDNYQTP-CQSZACIVSA-N 424.280 0.746 30 50 HCEA O=C1C=C(NS(=O)(=O)c2ccccc2)C(=O)C=C1NS(=O)(=O)c1ccccc1 100310404 LFLJRWMUWSHOHZ-UHFFFAOYSA-N 418.452 0.863 30 50 HCEA N#Cc1nccnc1N1C[C@@H](O)[C@]2(C1)[C@H](c1ccccc1)[C@H]2CN1CCNC(=O)C1 2356164626 AIJALICRXPUTIB-QWJIHBKKSA-N 404.474 0.361 30 50 HCEA C#CC(C)(C)C(=O)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325895260 MUQAEMIPJXMZKT-INIZCTEOSA-N 409.442 0.796 30 50 HCEA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(C#N)cc3)[C@H]2SC1 4556389 SCPPVDISFUAALC-CXAGYDPISA-N 401.400 0.474 30 50 HCEA N#CCCCCS(=O)(=O)NCCN1CCN(S(=O)(=O)CCCCC#N)CC1 225436364 USOSPNAUCMUIMK-UHFFFAOYSA-N 419.573 0.241 30 50 HCEA CCOC(=O)C1=C2C(C(=O)OCC)=C(O)[C@H](C(=O)OCC)[C@H]2[C@@H](C(=O)OCC)C1=O 25726052 YQBAWMGXHSCWNC-MVWJERBFSA-N 424.402 0.792 30 50 HCEA CC1(C)NC(=O)N(C[C@](C)(O)C(=O)N2CCCN(c3ccccc3C#N)CC2)C1=O 170610293 DJHNQXSTSYCGKW-NRFANRHFSA-N 413.478 0.678 30 50 HCEA CN1CNC(=NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)NC1 19329029 AGDMHKXLKIGKCR-UHFFFAOYSA-N 418.435 0.931 30 50 HCEA CCCCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 14880565 MJWCZWAVSJZQNL-UONOGXRCSA-N 419.544 0.958 30 50 HCEA biogenic,in-vivo CCOC(=O)C1=C2C(C(=O)OCC)=C(O)[C@H](C(=O)OCC)[C@H]2[C@H](C(=O)OCC)C1=O 25726046 YQBAWMGXHSCWNC-WCQGTBRESA-N 424.402 0.792 30 50 HCEA CO[C@@H]1O[C@H]([C@@H](CN=[N+]=[N-])OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1 4565670 PYQWJKKWMYIYMM-UTGUJQJDSA-N 414.440 0.826 30 50 HCEA COc1cccc(-n2nnn([C@@H]3C/C(=N/NC(N)=S)[C@H]4OC[C@H]3O4)c2=S)c1 824792468 GQUKBEGEFBKXKJ-CJKMVWTESA-N 407.481 0.682 30 50 HCEA CC#CCCC(=O)N1CCO[C@@H]2CN(C(=O)[C@@H]3Cc4ccccc4S3(=O)=O)C[C@@H]21 2325873113 ZVBDQBWJNQFCPU-SCTDSRPQSA-N 416.499 0.627 30 50 HCEA CC(=O)OC[C@@H]1O[C@@H](SCCC#N)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 257347088 RYXPXWMVQWZEGA-SIRPWMCASA-N 417.436 0.716 30 50 HCEA C=CCOCC(=O)NC[C@@H](C)NC(=O)c1ccccc1S(=O)(=O)N(C)CC=C 1875293719 AFKMABHLIAJAJN-OAHLLOKOSA-N 409.508 0.930 30 50 HCEA C=CCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc21 788455 WTTBTSHQZVSWNV-UHFFFAOYSA-N 422.489 0.685 30 50 HCEA C=CCn1c(-c2ccccc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S 252536918 JUKJHIJAKYBLRJ-XLKGFZLASA-N 420.491 0.383 30 50 HCEA O=C(O)C[C@H]1S/C(=N/NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O 33414306 YOUGLIOPAOBOSP-YMVIQGDUSA-N 410.411 0.144 30 50 HCEA CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1oc(-c2cccc3ccccc23)nc1C#N 2050025158 XDJNCWRLFWDAII-CADBVGFASA-N 413.430 0.239 30 50 HCEA CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c1oc(-c2cccc3ccccc23)nc1C#N 2050025159 XDJNCWRLFWDAII-RDGPPVDQSA-N 413.430 0.239 30 50 HCEA O=C(O)C[C@@H]1S/C(=N/NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O 33414305 YOUGLIOPAOBOSP-JJTBQNNYSA-N 410.411 0.144 30 50 HCEA C[C@]1([C@@H]2CC(=O)C3=C(O)[C@H](C(N)=O)C(=O)C[C@H]3[C@H]2O)OC(=O)c2c(O)cccc21 257357278 NAHAJYUYBHKXEO-IZPDLSLCSA-N 401.371 0.230 30 50 HCEA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)O/N=C(\N)c2cccnc2)cc1 5060948 XBHQXGOLZNWCKN-HNNXBMFYSA-N 402.432 0.933 30 50 HCEA Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CN3CCN(CCO)CC3)c2c1C#N 20479240 FDVXQGRVLSTUHT-KRWDZBQOSA-N 409.490 0.405 30 50 HCEA CC(=O)OC[C@@H]1O[C@@H](SCCC#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 25631339 RYXPXWMVQWZEGA-VIQHNZTISA-N 417.436 0.716 30 50 HCEA CC(C)OC[C@H](O)Cn1c(N/N=C\c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 34259262 YNRFMNHFOFSZDI-LQAOBTILSA-N 418.429 0.794 30 50 HCEA C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)NC1=S 230030455 MDPRWFAINGJGMW-KSSFIOAISA-N 402.432 0.772 30 50 HCEA C#CCn1c(C(=O)N2CC(N3CCN(CCOCCO)CC3)C2)cc2ccccc21 2325827816 QYVJJHFHPWLZSP-UHFFFAOYSA-N 410.518 0.725 30 50 HCEA C#CCCC1(CCNC(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)N=N1 2325900175 NUVYWARJHSEKNZ-OAHLLOKOSA-N 421.413 0.783 30 50 HCEA N#CC1(NC(=O)CNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CCCC1 2325897296 TZJBWJXIIWOZPG-CQSZACIVSA-N 423.429 0.452 30 50 HCEA CC1(CCC(=O)NCCCCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)N=N1 257354856 BZLDEMMKSASVCQ-JTQLQIEISA-N 418.428 0.099 30 50 HCEA C#CCN(C)CCCNC(=O)N1CCc2nnc(N3C[C@@H]4CN(C)C[C@@H]4C3)cc2C1 952890898 MTCQEPGBHRSDBT-KDURUIRLSA-N 411.554 0.497 30 50 HCEA C#CCCC1(CCNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)N=N1 1875382188 UDBZDDCSGFEQEG-UHFFFAOYSA-N 403.464 0.503 30 50 HCEA COc1cc(/C(O)=N/C[C@@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)on1 328603754 HBKOORKWGQWCOK-CYBMUJFWSA-N 402.455 0.835 30 50 HCEA Oc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1O 8935108 MMLJGFXNDPYIPR-XDHOZWIPSA-N 401.427 0.402 30 50 HCEA CN1C[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCC(C#N)CC3)c2)CCC1=O 216496597 DRIJAWFJCWYRQK-INIZCTEOSA-N 404.492 0.961 30 50 HCEA CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21 229753166 YUDPHVGWSPLQCF-NLDJYOPPSA-N 414.849 0.974 30 50 HCEA C=CCN1CC[C@H](N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)C1=O 252493598 NDOZGCHDODNXGK-HOTGVXAUSA-N 424.523 0.937 30 50 HCEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)o1 1506407975 UOBWKXNAMGKECS-UHFFFAOYSA-N 409.508 0.891 30 50 HCEA CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC12CNC2 582047 ZNPOCLHDJCAZAH-UCQKPKSFSA-N 401.398 0.981 30 50 HCEA investigational C#CCCC1(CCNC(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)N=N1 2325893713 VWVQFEIOJCOECU-ZDUSSCGKSA-N 403.464 0.769 30 50 HCEA C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccc2c(c1)OCO2 9296488 UBQQZYIKVSDKOJ-UDWIEESQSA-N 413.438 0.720 30 50 HCEA CC(=O)OC[C@@H]1O[C@H](SCC#N)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253579354 ZNQCXCWNORCJGV-AALSBFMBSA-N 403.409 0.326 30 50 HCEA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H]2SC1 4556392 SCPPVDISFUAALC-GUYCJALGSA-N 401.400 0.474 30 50 HCEA C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 12437342 DTJBDSGQFUNQPX-ZDUSSCGKSA-N 415.450 0.480 30 50 HCEA C=CCC(F)(F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@H]1S/C(=N\C)N(C)C1=O 2325872984 UOJZZEVJYUWKNN-XHYLJLIPSA-N 400.451 0.959 30 50 HCEA COc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)/C2=N\NC(=N)N)cc1 101920968 BWSNRKCIMYFWCK-UBFADLBMSA-N 424.417 0.671 30 50 HCEA CC(=O)OC[C@H]1O[C@@H](SCC#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 223571946 ZNQCXCWNORCJGV-LJIZCISZSA-N 403.409 0.326 30 50 HCEA CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO 28571311 MAVDNGWEBZTACC-HNNXBMFYSA-N 414.505 0.451 30 50 HCEA investigational CC(C)(C)OC(=O)CCOCCOCCOCCOCCOS(C)(=O)=O 79016507 SVBWEENGLLFLLY-UHFFFAOYSA-N 400.490 0.761 30 50 HCEA C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1 12437343 DTJBDSGQFUNQPX-CYBMUJFWSA-N 415.450 0.480 30 50 HCEA CCCCCCCCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O 14880563 MJWCZWAVSJZQNL-KGLIPLIRSA-N 419.544 0.958 30 50 HCEA biogenic CCOC(=O)C1=C(O)[C@H](C(=O)OCC)[C@H]2C1=C(C(=O)OCC)C(=O)[C@@H]2C(=O)OCC 25726040 YQBAWMGXHSCWNC-YUSALJHKSA-N 424.402 0.792 30 50 HCEA CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12 22066481 XDVCLKFLRAWGIT-ADOAZJKMSA-N 414.414 0.121 30 50 HCEA biogenic,in-man Cn1ncc(N2CCO[C@H](CCNS(=O)(=O)c3ccccc3C#N)C2)cc1=O 23311650 SNFLMWOHMVTINA-MRXNPFEDSA-N 403.464 0.226 30 50 HCEA C=CC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 43763124 JAOZCLFIEFOOAG-BSDSXHPESA-N 402.396 0.852 30 50 HCEA C=C(C)Cn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)cn23)n(C)c1=O 20061991 OGPZETDEDJFEKK-UHFFFAOYSA-N 400.483 0.756 30 50 HCEA CC(=O)OC[C@@H]1O[C@H](SCC#N)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 253579356 ZNQCXCWNORCJGV-UYJHQMFVSA-N 403.409 0.326 30 50 HCEA CC1(CCC(=O)NCCCCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)N=N1 257354857 BZLDEMMKSASVCQ-SNVBAGLBSA-N 418.428 0.099 30 50 HCEA C#CCCC1(CCC(=O)N2CCN(c3nc(C(=O)OCC)[nH]c(=N)n3)CC2)N=N1 2325894782 PRXSYFVGRGNJJE-UHFFFAOYSA-N 400.443 0.465 30 50 HCEA C=CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CC1=O 820474739 BSEDUJIGSQMRHQ-HNNXBMFYSA-N 407.492 0.563 30 50 HCEA CO[C@](C)(CO)CNC(=NCCC(=O)N(C)C)N[C@@H]1CCO[C@H](c2nccn2C)C1 1875344958 PWIAQMBXASPAQN-GUXCAODWSA-N 424.546 0.051 30 50 HCEA CO[C@@H]1[C@@H]([C@@H](CN=[N+]=[N-])OS(C)(=O)=O)O[C@@H](OC)[C@@H]1NC(=O)c1ccccc1 4565671 PYQWJKKWMYIYMM-AQDIXCGQSA-N 414.440 0.826 30 50 HCEA N#Cc1c(CCCNC(=O)[C@@H]2CCCN(CC(=O)O)C2=O)nn(-c2ccccc2)c1N 2325878583 VGUMYVOWWYCJCJ-HNNXBMFYSA-N 424.461 0.698 30 50 HCEA Cn1c(=O)c2ccn(CC(=O)OCC(=O)Nc3ccc(CC#N)cc3)c2n(C)c1=O 1875260906 HGBRFZJNBQXUCK-UHFFFAOYSA-N 409.402 0.287 30 50 HCEA Cn1cnn(CCC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c1=O 815977776 APMCATRNIGITBV-UHFFFAOYSA-N 414.241 0.111 30 50 HCEA Cc1cc([N+](=O)[O-])c(C#N)cc1NS(=O)(=O)c1cnc2c(c1)c(O)nc(=O)n2C 328594066 NGCIMSCWFPTWQZ-UHFFFAOYSA-N 416.375 0.923 30 50 HCEA C=CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)N1CCN(C)CC1 13955996 MDUJRPQBFOROGB-UHFFFAOYSA-N 421.552 0.968 30 50 HCEA O=C1Nc2ccccc2/C1=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 15228045 YOOJLNFKPVYIMS-UHFFFAOYSA-N 410.438 0.313 30 50 HCEA N#CC1(NC(=O)CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CCCC1 2325897295 TZJBWJXIIWOZPG-AWEZNQCLSA-N 423.429 0.452 30 50 HCEA CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O 255253097 OHDPFRGZBUACTR-JOIIKWRGSA-N 410.507 0.756 30 50 HCEA biogenic,in-vitro O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCC(=O)ON1C(=O)CCC1=O 199533595 ORYSOTITDJRHCL-UHFFFAOYSA-N 421.450 0.756 30 50 HCEA in-vitro C#C[C@H]1CCCN(C(=O)COc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)C1 2325897579 ZMVHATJKJGRAMT-WMLDXEAASA-N 409.442 0.698 30 50 HCEA CO[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H](CN=[N+]=[N-])O[C@@H](OC)[C@H]1NC(=O)c1ccccc1 4565625 GSSSZKORNYDCCM-XSEXMBABSA-N 414.440 0.826 30 50 HCEA C=CCn1c(-c2ccccc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)c1=S 252536915 JUKJHIJAKYBLRJ-AAEZLKGMSA-N 420.491 0.383 30 50 HCEA C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21 4879584 SRPCXEFYFVDUFQ-KBKZQPOHSA-N 401.371 0.246 30 50 HCEA C=CCN(C(=O)CN(c1cccc(C)c1)S(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1506399895 FOGSCYYQCVXLQM-INIZCTEOSA-N 400.522 0.963 30 50 HCEA CC[C@H](C)C(=O)NCc1nnc2n1CCN(C(=O)C1=CC(=O)CC(C)(C)O1)CC2 11996041 NJNNFOPYRDVAFK-ZDUSSCGKSA-N 403.483 0.977 30 50 HCEA CN1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)c2cc(C#N)cn2C)CC3)CC1 328607312 VKXPPOZSTALDKP-OAHLLOKOSA-N 409.494 0.473 30 50 HCEA N#Cc1ccnnc1NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325895524 CMTPCAIBXJAGLT-INIZCTEOSA-N 418.413 0.794 30 50 HCEA N#Cc1c[nH]c(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)c2ccc(F)c(F)c2)c1 1772811899 AQZLILZJEAZVBT-HUUCEWRRSA-N 408.386 0.490 30 50 HCEA CC(=O)SCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 104530054 RIXCZLCOQODDNF-UHFFFAOYSA-N 421.468 0.330 30 50 HCEA COc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)/C2=N\NC(=N)N)cc1 101920961 BWSNRKCIMYFWCK-ONMWIQTLSA-N 424.417 0.671 30 50 HCEA COc1ccc(S(=O)(=O)N/N=C\c2ccc(OCC(N)=O)c(OC)c2)c(OC)c1 32577077 GEUPPLIILREXSQ-JMIUGGIZSA-N 423.447 0.889 30 50 HCEA C#CCNC(=O)[C@H]1C[C@H]1C(=O)NC[C@@H]1C[C@H](C)CCN1C(=O)Cc1cc(CC)no1 2325872740 LCQSHJJHVDQETO-TWKWOARYSA-N 414.506 0.908 30 50 HCEA C=CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C 12516396 DPCLRYAXWNCIAE-UHFFFAOYSA-N 413.482 0.217 30 50 HCEA CCOC(=O)C1=C(O)[C@H](C(=O)OCC)[C@H]2C1=C(C(=O)OCC)C(=O)[C@H]2C(=O)OCC 37246828 YQBAWMGXHSCWNC-JLLWLGSASA-N 424.402 0.792 30 50 HCEA COc1cccc(-n2nnn([C@H]3C/C(=N/NC(N)=S)[C@H]4OC[C@H]3O4)c2=S)c1 824792469 GQUKBEGEFBKXKJ-UGDSIDAMSA-N 407.481 0.682 30 50 HCEA CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 32107258 SCJGVVPELCLEBM-FTQJZPFOSA-N 400.413 0.172 30 50 HCEA C[C@H](CC(=O)NCc1cnc(N(C)C)n1C)/N=C1/NS(=O)(=O)c2ccccc21 742669949 UOHNLAGWOMJDKG-GFCCVEGCSA-N 404.496 0.620 30 50 HCEA COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1 2071929 HYNDXADERDVTHV-UHFFFAOYSA-N 407.477 0.784 30 50 HCEA Cc1nc(=NCC#Cc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)s[nH]1 2325897640 BSFSIINFPJAHBM-AWEZNQCLSA-N 409.427 0.133 30 50 HCEA O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1O 33832004 YNWXJFQOCHMPCK-LXGDFETPSA-N 418.398 0.173 30 50 HCEA biogenic,in-vitro N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H](N)Cc2ncccn2)c1 1875350294 HYFCOIVIEMYPGH-LBPRGKRZSA-N 410.253 0.486 30 50 HCEA CO[C@](C)(CO)CNC(=NCCC(=O)N(C)C)N[C@@H]1CCO[C@@H](c2nccn2C)C1 1875344959 PWIAQMBXASPAQN-QINHECLXSA-N 424.546 0.051 30 50 HCEA CS(=O)(=O)O[C@@H]1[C@H](COC(=O)c2ccccc2)O[C@H]2[C@@H]1Oc1nc(=O)ccn12 257355719 CFTIULAQLRHLFJ-MYPMTAMASA-N 408.388 0.104 30 50 HCEA C=CCCO[C@H](C)C(=O)N1CCC(=O)NCCN(c2nc(C)nc(N(C)C)n2)CC1 952882195 UQTWIKCTSFBWNQ-OAHLLOKOSA-N 419.530 0.382 30 50 HCEA CC#CC(=O)N1CC(=O)N(CCC(=O)OC)C[C@@H](OCc2cccc(OC)c2)C1 14531660 SUDBZKLCMQIMKM-GOSISDBHSA-N 402.447 0.838 30 50 HCEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cc(Br)ccc1O)n2CCO 6444780 UOINJJMHCWVLBV-REZTVBANSA-N 423.227 0.330 30 50 HCEA C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@H]21 59402062 SRPCXEFYFVDUFQ-QRQWKVQDSA-N 401.371 0.246 30 50 HCEA C#CCCC1(CCNC(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)N=N1 2325900174 NUVYWARJHSEKNZ-HNNXBMFYSA-N 421.413 0.783 30 50 HCEA N#Cc1ccc(CC(=O)N2CC3CN(C(=O)Cc4ccc(C#N)nc4)CC3C2)cn1 2325816615 IRLOHLJZPBPWDT-UHFFFAOYSA-N 400.442 0.922 30 50 HCEA O=C1NC(=O)C(=NNc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)C(=O)N1 2958068 NGYGHTDZZICDGV-UHFFFAOYSA-N 413.415 0.572 30 50 HCEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H](N)Cc2ncccn2)c1 1875350293 HYFCOIVIEMYPGH-GFCCVEGCSA-N 410.253 0.486 30 50 HCEA C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2OC(C)=O 169641718 DJQLJZNVICMJRV-CYWZOPFASA-N 406.475 0.946 30 50 HCEA biogenic CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C 4786180 MOXZNPVEMYHKJA-ZDUSSCGKSA-N 400.439 0.979 30 50 HCEA Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CN3CCN(CCO)CC3)c2c1C#N 20479243 FDVXQGRVLSTUHT-QGZVFWFLSA-N 409.490 0.405 30 50 HCEA C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@@]12CO[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O 1772820283 WORCTCAHGPHFQO-HHOZZBERSA-N 420.458 0.739 30 50 HCEA Oc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1 9310315 VMUCPXGATJAKRE-XDHOZWIPSA-N 401.427 0.402 30 50 HCEA COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)C[n+]3cc(O)on3)C2)cc1OC 19638816 CPCAIHLYJFCVSI-MRXNPFEDSA-O 405.475 0.850 30 50 HCEA COc1ccccc1-n1nnn([C@@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@H]2O3)c1=S 824835081 DQIGEFSYPZIJCC-PPFIQZBQSA-N 407.481 0.682 30 50 HCEA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)O/N=C(\N)c2ccccn2)cc1 12655611 KGHOVWIPSOCCHV-OAHLLOKOSA-N 402.432 0.933 30 50 HCEA COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCC#N)CC2)cc1 170624378 NIHYQLRQNMNAOQ-UHFFFAOYSA-N 423.477 0.683 30 50 HCEA CN1CCc2cc3c(c(OCC(=O)N4CCN(CCC#N)CC4)c2C1=O)OCO3 826711422 NFSXVQPBYRUDGS-UHFFFAOYSA-N 400.435 0.480 30 50 HCEA biogenic CCCCS(=O)(=O)N=C1NCN(CCOC(=O)c2ccc([N+](=O)[O-])cc2)CN1 16214172 ULKLENXOPXDJHG-UHFFFAOYSA-N 413.456 0.647 30 50 HCEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H](N)Cc2cccnn2)c1 1875350288 HUALZVAXGLJUGT-ZDUSSCGKSA-N 410.253 0.486 30 50 HCEA CN/C(=N/CCNC(=O)c1ccc(Br)cc1)NCCN1CCOCC1 303897404 VBRPUMSLMFIBNK-UHFFFAOYSA-N 412.332 0.676 30 50 HCEA CS(=O)(=O)O[C@@H]1[C@H](COC(=O)c2ccccc2)O[C@@H]2[C@H]1Oc1nc(=O)ccn12 257355720 CFTIULAQLRHLFJ-PMOUVXMZSA-N 408.388 0.104 30 50 HCEA CC(=O)OC[C@@H]1O[C@H](SCC#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 253579355 ZNQCXCWNORCJGV-RFBLXINOSA-N 403.409 0.326 30 50 HCEA CN1C[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCC(C#N)CC3)c2)CCC1=O 216496563 DRIJAWFJCWYRQK-MRXNPFEDSA-N 404.492 0.961 30 50 HCEA CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 25667312 SCJGVVPELCLEBM-WPLOAARJSA-N 400.413 0.172 30 50 HCEA Cn1ncc(N2CCO[C@@H](CCNS(=O)(=O)c3ccccc3C#N)C2)cc1=O 23311646 SNFLMWOHMVTINA-INIZCTEOSA-N 403.464 0.226 30 50 HCEA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(C#N)cc3)[C@@H]2SC1 4556390 SCPPVDISFUAALC-DYVFJYSZSA-N 401.400 0.474 30 50 HCEA Cc1c(C#N)c2ccccc2n1CC(=O)N[C@H]1COC[C@H]1CS(=O)(=O)N(C)C 1940197477 SZOZEJZRBHRNKH-YOEHRIQHSA-N 404.492 0.844 30 50 HCEA C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 1875369462 PONDMHIXEBNTAK-UHFFFAOYSA-N 416.503 0.816 30 50 HCEA O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 257347316 DUQSHOYTJZQTCQ-XZWFBGGNSA-N 418.398 0.173 30 50 HCEA CC(=O)OC[C@H]1O[C@@H](SCC#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 43794417 ZNQCXCWNORCJGV-CWVYHPPDSA-N 403.409 0.326 30 50 HCEA in-vitro CN(C)S(=O)(=O)c1cccc(C(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)c1 1357273004 MYPMWYFFDCARHR-UHFFFAOYSA-N 404.452 0.621 30 50 HCEA COc1ccc(CCN(C)[C@H]2CCCN(C(=O)C[n+]3cc(O)on3)C2)cc1OC 19638821 CPCAIHLYJFCVSI-INIZCTEOSA-O 405.475 0.850 30 50 HCEA C#C[C@@H]1CCCN(C(=O)COc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)C1 2325897578 ZMVHATJKJGRAMT-RHSMWYFYSA-N 409.442 0.698 30 50 HCEA CN1CC(=O)OB(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)OC(=O)C1 170161741 MESWPWMZFWLPMN-UHFFFAOYSA-N 412.232 0.605 30 50 HCEA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)O/N=C(\N)c2cccnc2)cc1 5060949 XBHQXGOLZNWCKN-OAHLLOKOSA-N 402.432 0.933 30 50 HCEA Cc1nc(=NCC#Cc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)s[nH]1 2325897641 BSFSIINFPJAHBM-CQSZACIVSA-N 409.427 0.133 30 50 HCEA C=CCN1C[C@H](C(=O)NCC2CCN(C(=O)Cc3c(C)n[nH]c3C)CC2)CC1=O 952961079 HLCHUFJYLHRWAI-QGZVFWFLSA-N 401.511 0.958 30 50 HCEA CN1CCN(CCS(=O)(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 203596383 CXLMKSSOLPDPKT-UHFFFAOYSA-N 409.361 0.975 30 50 HCEA COc1cc(C(=O)N2CCN(C(=O)CC#N)CC2)ccc1OCC(=O)NC(C)C 253420551 DIPQOHWZSSBONR-UHFFFAOYSA-N 402.451 0.797 30 50 HCEA C[C@@]1(O)c2cccc(O)c2C(=O)[C@@H]2C(O)=C3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@@H]21 102187489 SOXACHUDEQXQOM-BNFRQZBTSA-N 401.371 0.101 30 50 HCEA Cn1ncc2c1CCN[C@@H]2C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1 1875350348 JEZYZJUJDNYQTP-AWEZNQCLSA-N 424.280 0.746 30 50 HCEA Cn1cc([C@H]2[C@H](CNc3c(C#N)c(=O)n(C)c(=O)n3C)CC(=O)N2C(C)(C)C)cn1 328607169 VAHKIQWFEJYSOB-BLLLJJGKSA-N 413.482 0.489 30 50 HCEA N#Cc1ccnnc1NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325895525 CMTPCAIBXJAGLT-MRXNPFEDSA-N 418.413 0.794 30 50 HCEA CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NC(C)=O 19862738 TUVPMGIRDJCQKW-OIGKAMSRSA-N 415.464 0.712 30 50 HCEA C[C@]1([C@@H]2CC(=O)C3=C(O)[C@H](C(N)=O)C(=O)C[C@H]3[C@@H]2O)OC(=O)c2c(O)cccc21 257357280 NAHAJYUYBHKXEO-ZSDGYXDGSA-N 401.371 0.230 30 50 HCEA COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2ncccc2C(=O)N(C)C)n1 1532072 RTCOGUMHFFWOJV-UHFFFAOYSA-N 410.412 0.305 30 50 HCEA biogenic,in-vitro C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O 101162201 DJQLJZNVICMJRV-VPKUEDJQSA-N 406.475 0.946 30 50 HCEA CCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)N=C1NS(=O)(=O)c2ccccc21 2325739136 ZQQXSFYNPSJWBN-FZMZJTMJSA-N 419.463 0.127 30 50 HCEA CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@]21O)[C@H]3O 255209300 FJISLLRXVSQIES-JOIIKWRGSA-N 410.507 0.756 30 50 HCEA biogenic,in-vitro CCCCCCCCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O 14880561 MJWCZWAVSJZQNL-ZIAGYGMSSA-N 419.544 0.958 30 50 HCEA biogenic C=CCN1C[C@@H](C(=O)NCC2CCN(C(=O)Cc3c(C)n[nH]c3C)CC2)CC1=O 952961078 HLCHUFJYLHRWAI-KRWDZBQOSA-N 401.511 0.958 30 50 HCEA Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N/Nc1ccc(C(=O)O)cc1 5358537 XVFWMEWZVQJSOQ-UBKPWBPPSA-N 421.211 0.982 30 50 HCEA O=C(O)c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 9296512 OVRNNRNVCQVPPQ-DEDYPNTBSA-N 413.438 0.689 30 50 HCEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H](N)Cc2cccnn2)c1 1875350287 HUALZVAXGLJUGT-CYBMUJFWSA-N 410.253 0.486 30 50 HCEA C#C[C@@H]1CCCN(C(=O)COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325897577 ZMVHATJKJGRAMT-PBHICJAKSA-N 409.442 0.698 30 50 HCEA CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@](C)(O)[C@@H]4[C@@H]5O[C@@H]5C(C)(C)[C@]4(O)[C@@H](O)C[C@]31C[C@@]2(C)O 257502112 OHDPFRGZBUACTR-PMQCKOLASA-N 410.507 0.756 30 50 HCEA biogenic Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc1 8661001 ARDMAAWNUMGGBG-PZEXIZOFSA-N 414.466 0.964 30 50 HCEA CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@](C)(O)[C@@H]4[C@@H]5O[C@@H]5C(C)(C)[C@]4(O)[C@H](O)C[C@]31C[C@@]2(C)O 257502110 OHDPFRGZBUACTR-MKGWOMDBSA-N 410.507 0.756 30 50 HCEA biogenic C=C(C)Cn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)c(C)n23)n(C)c1=O 20061996 SHVMAPKOUPWGKI-UHFFFAOYSA-N 400.483 0.675 30 50 HCEA C[C@@H](CC(=O)NCc1cnc(N(C)C)n1C)/N=C1/NS(=O)(=O)c2ccccc21 742669950 UOHNLAGWOMJDKG-LBPRGKRZSA-N 404.496 0.620 30 50 HCEA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)O/N=C(\N)c2ccccn2)cc1 12655616 KGHOVWIPSOCCHV-HNNXBMFYSA-N 402.432 0.933 30 50 HCEA C#CCOc1cccc(CNC(=O)C(=O)N=c2ncn(Cc3ccc(C#N)cc3)[nH]2)c1 1875258433 KZGFYWHUIVINBK-UHFFFAOYSA-N 414.425 0.887 30 50 HCEA CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21 253387605 FYRLJUJGNGSBEC-ROYATCLZSA-N 414.849 0.974 30 50 HCEA CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@](C)(O)[C@@H]4[C@@H]5O[C@@H]5C(C)(C)[C@]4(O)[C@H](O)C[C@]31C[C@]2(C)O 257502111 OHDPFRGZBUACTR-PBHLMRJGSA-N 410.507 0.756 30 50 HCEA biogenic CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NC(C)=O 100807753 TUVPMGIRDJCQKW-NXBFSHDWSA-N 415.464 0.712 30 50 HCEA C[C@]1([C@@H]2CC(=O)C3=C(O)[C@H](C(N)=O)C(=O)C[C@@H]3[C@H]2O)OC(=O)c2c(O)cccc21 257357279 NAHAJYUYBHKXEO-KJZHAODKSA-N 401.371 0.230 30 50 HCEA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(C#N)c1)c(=O)n2C 12445521 MAOSPJZIBNVUFJ-UHFFFAOYSA-N 407.386 0.701 30 50 HCEA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)O/N=C(\N)c2ccncc2)cc1 5041856 FDLOQKXUFPEJJU-OAHLLOKOSA-N 402.432 0.933 30 50 HCEA CCOC(=O)c1cnn2c(NC(=O)c3c(Br)cnn3C)c(C#N)nnc12 2835344 GCLXZVJXCNZIIU-UHFFFAOYSA-N 419.199 0.921 30 50 HCEA C=CCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc21 788453 BFKJCNAUCRLLCO-UHFFFAOYSA-N 408.462 0.377 30 50 HCEA CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21 253387604 FYRLJUJGNGSBEC-NLDJYOPPSA-N 414.849 0.974 30 50 HCEA C#CC/N=C(/O)CN1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1 328590762 TVMHIAPDPRSLRB-UHFFFAOYSA-N 422.507 0.293 30 50 HCEA Cn1oc(C(=O)N2CCC(=O)NCCN(c3nc(C#N)c(Cl)s3)CC2)cc1=O 952881342 QZVGEDLQLWKQLH-UHFFFAOYSA-N 424.870 0.429 30 50 HCEA CC(C)OC[C@@H](O)Cn1c(N/N=C\c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 34259263 YNRFMNHFOFSZDI-PEULLPALSA-N 418.429 0.794 30 50 HCEA CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21 245312921 YUDPHVGWSPLQCF-DICRZQGBSA-N 414.849 0.974 30 50 HCEA Cn1c(=O)c2c(nc(N/N=C/C=C/c3ccc([N+](=O)[O-])o3)n2CCO)n(C)c1=O 2190523 HZZSYNMPXRXRMW-LQXXQBPLSA-N 403.355 0.038 30 50 HCEA biogenic CN1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)c2cc(C#N)cn2C)CC3)CC1 328607311 VKXPPOZSTALDKP-HNNXBMFYSA-N 409.494 0.473 30 50 HCEA C=CCN(Cc1cccc(C#N)c1)C(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1 468717757 ZVSUXTQMOAQHEO-UHFFFAOYSA-N 401.448 0.478 30 50 HCEA C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@@H]3C[C@H]2CN3C(=O)/C(=C/CC)CCC)C1=O 2325872692 JRQRENTZVMRTTC-JEYQBLLFSA-N 416.478 0.911 30 50 HCEA COCCOCCOCCOCCOCCOCCOCCOCCS 83253927 LWTPDVASPXFETP-UHFFFAOYSA-N 400.534 0.679 30 50 HCEA Cn1cc(C#N)cc1C(=O)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857672089 JDADNYQIEITFJY-IBGZPJMESA-N 413.522 0.976 30 50 HCEA O=C(/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccc(O)cc1O 38629856 YNWXJFQOCHMPCK-CEQMJHIPSA-N 418.398 0.173 30 50 HCEA endogenous,in-man CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(C#N)cc3)[C@H]2SC1 4556391 SCPPVDISFUAALC-SUMWQHHRSA-N 401.400 0.474 30 50 HCEA COc1ccccc1-n1nnn([C@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@H]2O3)c1=S 824835078 DQIGEFSYPZIJCC-ILDSGNPUSA-N 407.481 0.682 30 50 HCEA C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2C(O)=C3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@@H]21 102187494 SOXACHUDEQXQOM-BJRFAEQRSA-N 401.371 0.101 30 50 HCEA C=CCn1c(-c2ccccc2)nn([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)c1=S 252536916 JUKJHIJAKYBLRJ-KCYAQADSSA-N 420.491 0.383 30 50 HCEA CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C 4786179 MOXZNPVEMYHKJA-CYBMUJFWSA-N 400.439 0.979 30 50 HCEA C=CCC(F)(F)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@H]1S/C(=N\C)N(C)C1=O 2325872983 UOJZZEVJYUWKNN-IZJLMKAPSA-N 400.451 0.959 30 50 HCEA C#C[C@H]1CCCN(C(=O)COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325897580 ZMVHATJKJGRAMT-YOEHRIQHSA-N 409.442 0.698 30 50 HCEA COC(=O)c1sc(NC(=O)CN2CCN(c3nccnc3C#N)CC2)nc1C 65394972 OQNKDDPSUAZSAG-UHFFFAOYSA-N 401.452 0.661 30 50 HCEA N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](CNC(=O)CCn2cnnc2)C1 826795768 MSFHMKLFBUVJMA-OAHLLOKOSA-N 402.480 0.757 30 50 HCEA C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@H](C(=O)Nc3cn[nH]c3)C2)c1 1468257241 NGLQKGBMNJNBDY-AWEZNQCLSA-N 401.448 0.422 30 50 HCEA CO/N=C(\C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](OC)C1CCC1)c1csc(=N)[nH]1 2325872626 HAKUESQCKRXVGD-GEZMPFBPSA-N 407.496 0.533 30 50 HCEA CC(C)OC[C@H](O)Cn1c(N/N=C\c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 5313414 WXVSBZKPEWFEPC-SQKQDPHPSA-N 416.438 0.361 30 50 HCEA CO/N=C(\C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@H](OC)C1CCC1)c1csc(=N)[nH]1 2325872627 HAKUESQCKRXVGD-RUDJOOECSA-N 407.496 0.533 30 50 HCEA C[C@]1([C@@H]2CC(=O)C3=C(O)[C@H](C(N)=O)C(=O)C[C@@H]3[C@@H]2O)OC(=O)c2c(O)cccc21 104098289 NAHAJYUYBHKXEO-XBUZSDQQSA-N 401.371 0.230 30 50 HCEA CC#CCCC(=O)N1CCO[C@@H]2CN(C(=O)[C@H]3Cc4ccccc4S3(=O)=O)C[C@@H]21 2325873114 ZVBDQBWJNQFCPU-YQVWRLOYSA-N 416.499 0.627 30 50 HCEA C=CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CC1=O 820474757 BSEDUJIGSQMRHQ-OAHLLOKOSA-N 407.492 0.563 30 50 HCEA CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1oc(-c2cccc3ccccc23)nc1C#N 2050025160 XDJNCWRLFWDAII-VJANTYMQSA-N 413.430 0.239 30 50 HCEA Cc1c(C#N)c2ccccc2n1CC(=O)N1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1857721948 NUWKYNXTTQXQGN-KSSFIOAISA-N 404.492 0.532 30 50 HCEA O=Cc1ccc(C(=O)NCCOCCOCCC(=O)ON2C(=O)CCC2=O)cc1 219027221 GNTMWHHLUUIRGC-UHFFFAOYSA-N 406.391 0.259 30 50 HCEA CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@H](OC)[C@@H]1NC(=O)c1ccccc1 4565624 GSSSZKORNYDCCM-WZYWGQKZSA-N 414.440 0.826 30 50 HCEA CO[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H](CN=[N+]=[N-])O[C@@H](OC)[C@@H]1NC(=O)c1ccccc1 4565627 GSSSZKORNYDCCM-USRAEIGSSA-N 414.440 0.826 30 50 HCEA O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 216168148 DUQSHOYTJZQTCQ-YUANRPLGSA-N 418.398 0.173 30 50 HCEA N#Cc1nc(N2CCNC(=O)CCN(C(=O)CN3CCCC3=O)CC2)sc1Cl 952883202 YSPSJZALLQIHFI-UHFFFAOYSA-N 424.914 0.445 30 50 HCEA C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](C(=O)Nc3cn[nH]c3)C2)c1 1468257244 NGLQKGBMNJNBDY-CQSZACIVSA-N 401.448 0.422 30 50 HCEA