smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)NC1=CC(=O)[C@@H]2CC(C)=C3[C@H](CCS3(=O)=O)[C@@H]2C1=O 12296194 RLZYDTPAYBFXDE-NRUUGDAUSA-N 323.370 0.503 30 40 DCEB biogenic CC[C@H](NC(=O)C#Cc1ccccc1)C(=O)N1CCOCC1 84368379 DFBYUPLPIDBZJC-HNNXBMFYSA-N 300.358 0.792 30 40 DCEB Cc1nn(CCC#N)cc1/C=N/Nc1ncnc(N)c1[N+](=O)[O-] 9087018 ORWJUZLGXZYAEK-YAXRCOADSA-N 315.297 0.832 30 40 DCEB C=C[C@H](/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C 31163665 FOWZPEXPOVXJSN-LABKNWELSA-N 314.378 0.128 30 40 DCEB biogenic,in-vitro C=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)OCCO2 4925785 QEFNMYPXPOLZCQ-UHFFFAOYSA-N 320.301 0.626 30 40 DCEB C=CCNC(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1 8271552 BORLQUMRBQHOBJ-UHFFFAOYSA-N 314.363 0.284 30 40 DCEB Cn1c(NC[C@H]2Cc3ccccc3O2)c(C#N)c(=O)n(C)c1=O 25569959 FXGDBRZFHTXJNM-LLVKDONJSA-N 312.329 0.371 30 40 DCEB C=CCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)CCc1cncnc1 1565545119 VXSWRFCFEHXLMG-KGLIPLIRSA-N 300.362 0.797 30 40 DCEB C/C(=N/N=C1\NC(=O)[C@H](CC(=O)O)S1)c1ccc(O)cc1O 6691629 ASTQZAVMJUHWBB-YSIZRHRHSA-N 323.330 0.884 30 40 DCEB CN(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccco1 58246741 KJPWDCYJDJUDFC-NSHDSACASA-N 317.349 0.263 30 40 DCEB Cc1ccc(C#N)c(N2CCN(S(=O)(=O)C3CC3)CC2)n1 528119810 WHBHHCTYPQQECE-UHFFFAOYSA-N 306.391 0.876 30 40 DCEB Cc1ccc(N2C(=O)/C(=C/NCC#N)C(=O)NC2=S)cc1 20502371 OLLQDVBVSONUEZ-DHZHZOJOSA-N 300.343 0.740 30 40 DCEB CC(=O)NC1=CC(=O)[C@H]2CC(C)=C3[C@@H](CCS3(=O)=O)[C@H]2C1=O 103217372 RLZYDTPAYBFXDE-OPQQBVKSSA-N 323.370 0.503 30 40 DCEB CS(=O)(=O)OC[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1COS(C)(=O)=O 101045811 MQLZRNXAMAPPFT-USZNOCQGSA-N 324.420 0.767 30 40 DCEB Cn1c(NC[C@@H](O)c2ccccc2F)c(C#N)c(=O)n(C)c1=O 25574823 FNTVCKZRCJPVLF-GFCCVEGCSA-N 318.308 0.240 30 40 DCEB CS(=O)(=O)OC[C@H]1CCCC[C@@H]1COS(C)(=O)=O 1707894 JIHKCHWEXXZTOU-NXEZZACHSA-N 300.398 0.745 30 40 DCEB O=C(CCNC(=O)c1n[nH]c2ccccc12)/N=C1/NCCS1 69443338 BNHBAPFPBJJRPL-UHFFFAOYSA-N 317.374 0.902 30 40 DCEB CC/N=C(/NCCCNS(=O)(=O)CC)NCCC(C)C 72271910 FLRXMYIGWLQHTO-UHFFFAOYSA-N 306.476 0.917 30 40 DCEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)N2CCOCC2)C1 225804152 OICSUNSKTCQATQ-LLVKDONJSA-N 303.322 0.254 30 40 DCEB C=CCOC(=O)C1=C(C)N[C@]2(O)c3ccccc3C(=O)[C@]12O 13763992 LNEZRLXAIAJLMI-CVEARBPZSA-N 301.298 0.366 30 40 DCEB O=C1O[C@@H](CN2CCOCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 31261645 YVQVOQKFMFRVGR-ODYDIQAQSA-N 324.293 0.675 30 40 DCEB in-man Cc1ccc(S(=O)(=O)NCC#CCN2CCOCC2)cc1C 75164939 DDYNREHFEQDXMY-UHFFFAOYSA-N 322.430 0.917 30 40 DCEB C=CCN1CC2(CCN(C(=O)c3ccnnc3)CC2)OCC1=O 96062147 GSQUXUIUBDJHBZ-UHFFFAOYSA-N 316.361 0.496 30 40 DCEB COC1(OC)N=C(N)[C@]2(C#N)C3(C[C@H]4CC[C@H](C3)N4C)[C@@]12C#N 100205459 NIAUQNRFEIEMHK-YIKOMLBNSA-N 315.377 0.580 30 40 DCEB N#Cc1ccc(N2CCCN(CCC(=O)NC(N)=O)CC2)cc1 52800000 CEDJKNDHASHIMZ-UHFFFAOYSA-N 315.377 0.655 30 40 DCEB C=CCN1/C(=N/C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 5246726 HEYXOPJKLHECAU-HEAIAJATSA-N 300.405 0.679 30 40 DCEB C/N=C(/NCCC(=O)NCCOC)N[C@@H](C)CCc1ccco1 95397533 XPQMRLJLICQRCF-ZDUSSCGKSA-N 324.425 0.918 30 40 DCEB C=CCCS(=O)(=O)N1CCC[C@H]1CN1CCC[C@@H]1CO 95433354 RNSPKIQXJSOLPU-UONOGXRCSA-N 302.440 0.813 30 40 DCEB Cn1c(=O)c2c(nc(NN=C3CCCCC3)n2C)n(C)c1=O 255672 BGJMKMOBRIYVJJ-UHFFFAOYSA-N 304.354 0.703 30 40 DCEB [O-][N+]1=C2CCC/C(=N/O)[C@]2(O)[C@H]2CCCC[C@]21N1CCOCC1 104269482 RVDDMZVJRQNLED-GEHIKXMRSA-N 323.393 0.915 30 40 DCEB C[C@@H](COCC(F)(F)F)Nc1c(C#N)c(=O)n(C)c(=O)n1C 71836864 RRSJHDZEEXQAFK-ZETCQYMHSA-N 320.271 0.335 30 40 DCEB CCOC[C@@H](O)CN1CCN(C(=O)c2sccc2C#N)CC1 71881904 JTQHBQQCYMJDKG-ZDUSSCGKSA-N 323.418 0.775 30 40 DCEB COc1ccc(S(=O)(=O)NC[C@@H](C)C#N)cc1CC(=O)O 545546382 ZOVAGIJUMMFPFY-VIFPVBQESA-N 312.347 0.760 30 40 DCEB C=CCNC(=O)NC(=O)CSc1nnc2cc(C)nc(C)n12 32922583 DYNQOASZEYOYFU-UHFFFAOYSA-N 320.378 0.845 30 40 DCEB CCOC(=O)/C=C\C(=O)/N=C(N)/N=C(\N)Nc1ccccc1O 31911689 UKLAVHGUJPJRJF-FPLPWBNLSA-N 319.321 0.079 30 40 DCEB C=CCNC(=O)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 5315128 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0.420 30 40 DCEB N#Cc1nccnc1N1CC(Cn2nc(C3CC3)ccc2=O)C1 585603327 OUIXFYGRRCVDGD-UHFFFAOYSA-N 308.345 0.919 30 40 DCEB CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 21760248 FOZSPVGHPLFJRN-UHFFFAOYSA-N 310.335 0.548 30 40 DCEB CN(CCC#N)C(=O)CNC[C@@H]1CCCN1c1cccnn1 78766511 OAUKRVVNZVXNTO-ZDUSSCGKSA-N 302.382 0.407 30 40 DCEB N#C[C@H](C(N)=O)[C@@H]1OC(=O)C(Br)=C1Br 368268 NWLPWVMEVDTUJH-VHUNDSFISA-N 323.928 0.538 30 40 DCEB COCCOc1ccccc1/C(O)=N/S(=O)(=O)N(C)C 49015347 SZTGXRHNEUBCOW-UHFFFAOYSA-N 302.352 0.823 30 40 DCEB NC(=O)NC(=O)C[C@H]1SC(N/N=C/c2ccccc2)=NC1=O 13496928 VEXOPEFRKDMNIP-NEFPKRPYSA-N 319.346 0.193 30 40 DCEB Cc1nc(C(=O)NC[C@@H]2COC3(CCOCC3)O2)ccc1C#N 95991302 PVMBUNULWLOZHE-CYBMUJFWSA-N 317.345 0.914 30 40 DCEB N#CC12C3[C@H]4C5[C@H]3[C@H]1C([C@@H]42)n1c(=O)n(-c2ccccc2)c(=O)n15 100759003 DLFHPYYYIIHRHQ-NEHIZANJSA-N 304.309 0.542 30 40 DCEB C#CCN1CCC(C(=O)NCCN2C[C@H](C)O[C@H](C)C2)CC1 65415358 LMIUQYQKIGOBCY-GASCZTMLSA-N 307.438 0.557 30 40 DCEB CC(C)NC(=O)CN(C)c1ncnc2c1cnn2CCC#N 65533092 SVMYJQKCPOMFAM-UHFFFAOYSA-N 301.354 0.701 30 40 DCEB C=CCN1C(=O)NC(=O)/C(=C\Nc2cccc(C(=O)O)c2)C1=O 16138319 LRRZOSWNLLTPOP-DHZHZOJOSA-N 315.285 0.945 30 40 DCEB CNC(=S)N/N=C(\C=N\NC(=S)NC)c1ccc(C)cc1 18059478 HSXJZOMZBICYGC-CATZTCIUSA-N 322.463 0.873 30 40 DCEB C=CCNC(=O)NC(=O)CSc1nnnn1-c1ccccc1 3510511 OMAQMMBLWAGBNA-UHFFFAOYSA-N 318.362 0.766 30 40 DCEB O=C1CN(C(=O)C[N+]23CCN(CC2)CC3)c2ccccc2N1 7612989 IFHSWBSUCPCLQW-UHFFFAOYSA-O 301.370 0.118 30 40 DCEB CC(C)(C#N)c1ccccc1CN1CCN(S(N)(=O)=O)CC1 89620880 BMQGPZKOLJDQBZ-UHFFFAOYSA-N 322.434 0.809 30 40 DCEB C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2nc(C)cc2C)[C@H]1O 952845002 YFLIUHNNBLAHIU-XGFWRYKXSA-N 322.365 0.011 30 40 DCEB biogenic,in-vitro CCN(CC(=O)NC)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 40539452 FICKYTCTEPTVRK-UHFFFAOYSA-N 318.377 0.391 30 40 DCEB N/N=C(/c1ccc([N+](=O)[O-])cc1)C12CN3CN(CN(C3)C1)C2 344995 NPBQOTDSXMFMBE-SSZFMOIBSA-N 302.338 0.063 30 40 DCEB Cc1noc(C/N=C(/O)N2CCC[C@H](Cn3ccnn3)C2)n1 328696127 GQAKULWPADBUDH-NSHDSACASA-N 305.342 0.796 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3cnc(C)cn3)C[C@H]21 96246313 MKIRZHHXAYUKHI-CHWSQXEVSA-N 302.334 0.023 30 40 DCEB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCC#N)cc1 9607275 LVXOZDLYWDGWRF-SNVBAGLBSA-N 312.347 0.680 30 40 DCEB COc1ccc(CNC(=O)[C@@H](C)[N+]23CCN(CC2)CC3)cc1 12550464 CCKTZTJUDBUUIS-CQSZACIVSA-O 304.414 0.846 30 40 DCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccnn1C 45959000 WRPFSSRKSUKZDV-UHFFFAOYSA-N 313.361 0.846 30 40 DCEB C=C(Cl)CN1CCN(S(=O)(=O)Cc2ccon2)CC1 96441601 SXSOXGVVJPBBKU-UHFFFAOYSA-N 305.787 0.875 30 40 DCEB CNS(=O)(=O)c1cccc(CNC(=O)N(C)C[C@H](C)C#N)c1 48234232 JQSQUTZQWHPUGY-LLVKDONJSA-N 324.406 0.896 30 40 DCEB Cn1ccc(CC/N=C(/O)[C@@H]2COCCN2CC(F)F)n1 329525420 SORDLIBCWZGXSJ-NSHDSACASA-N 302.325 0.885 30 40 DCEB COc1ccccc1N/N=C1\C(=N)NN(C(C)=O)\C1=N\C(C)=O 16949185 KYHYWJNOEKDQNR-NKUXIOBSSA-N 316.321 0.752 30 40 DCEB [O-][N+]1=C2CCC/C(=N\O)[C@@]2(O)[C@@H]2CCCC[C@@]21N1CCOCC1 100342325 RVDDMZVJRQNLED-JCVCYMSGSA-N 323.393 0.915 30 40 DCEB O=C(O)C[C@H]1SC(N/N=C/c2cccc([N+](=O)[O-])c2)=NC1=O 3087874 LMSUOHVDSOQMOE-UWZPUTRXSA-N 322.302 0.991 30 40 DCEB CC1=CC(=O)/C(=C/NC2CCC3(CC2)NC(=O)NC3=O)C(=O)O1 1547211023 FSCZYJDMWAHIES-YFHOEESVSA-N 319.317 0.010 30 40 DCEB CC(=O)C1=C(C)N=C(N[N+](=O)[O-])N[C@@H]1c1ccc([N+](=O)[O-])o1 408731960 RDZCHXDLFMVALZ-SNVBAGLBSA-N 309.238 0.832 30 40 DCEB C=CCNC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)OC 4704310 RFSFWLNJCRTFHN-CQSZACIVSA-N 318.373 0.969 30 40 DCEB C=CCN1CCN(C)C(=O)[C@]12CCN(c1ncc(C)cn1)C2 96076913 ZHODJRGEXIWOBN-MRXNPFEDSA-N 301.394 0.694 30 40 DCEB CN(C)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C#N)cc1 10753505 LUTJAMZGSCCSRF-CYBMUJFWSA-N 307.375 0.800 30 40 DCEB CS(=O)(=O)c1cccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c1 26274659 MAWNJYXNRSYUES-UHFFFAOYSA-N 315.314 0.809 30 40 DCEB CS(=O)(=O)N1CC[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]21 1565551784 VMDIKXFXBHCOBD-NEPJUHHUSA-N 311.407 0.563 30 40 DCEB C#CCNC(=O)CNC(=O)Cc1ccccc1Br 75127964 JPNOKVLYNYTIKF-UHFFFAOYSA-N 309.163 0.857 30 40 DCEB CCn1cc(C#N)c(=O)n(Cc2cccc(C(=O)OC)c2)c1=O 21593166 QGGKIXCOUIBLAU-UHFFFAOYSA-N 313.313 0.736 30 40 DCEB C=CCNC(=O)Cn1cnc2oc(C)c(C(=O)OCC)c2c1=O 19431966 DGQMMLGDWXEPCL-UHFFFAOYSA-N 319.317 0.777 30 40 DCEB Cn1cnc2c(N3CCN(c4ncccc4C#N)CC3)ncnc21 604557991 DMBYPOTXSJXUQB-UHFFFAOYSA-N 320.360 0.957 30 40 DCEB N#Cc1nccnc1N1CCC[C@@H](NS(=O)(=O)C2CC2)C1 1889108503 WUHQZOJGFJPMRO-SNVBAGLBSA-N 307.379 0.399 30 40 DCEB COc1cccc(/C=N/CCNC(=O)c2nonc2N)c1O 100332271 VYCRRKSJDFUJPR-VIZOYTHASA-N 305.294 0.215 30 40 DCEB Cn1c(NC[C@H]2CC2(Cl)Cl)c(C#N)c(=O)n(C)c1=O 32869557 FMGOAKRJGKWAKI-ZCFIWIBFSA-N 303.149 0.561 30 40 DCEB N#CCCN1C(=O)CCC2(CCC(=O)N(CCC#N)C2=O)C1=O 1712452 CQYMMFMFANRFOM-UHFFFAOYSA-N 316.317 0.098 30 40 DCEB N#Cc1ccc(OCC(=O)NCCCN2CCOCC2)cc1 25287123 QYGHDFCJLXRAHN-UHFFFAOYSA-N 303.362 0.776 30 40 DCEB CS(=O)(=O)CCCNC[C@@H](O)COc1ccc(C#N)cc1 38047840 YJIOWIAHJBXTLA-CYBMUJFWSA-N 312.391 0.322 30 40 DCEB CC(=O)N(C)CC1=CCCN([C@@H](C)C(=O)/N=C2/NCCS2)C1 65407798 SDUUFBHJXITROS-NSHDSACASA-N 324.450 0.704 30 40 DCEB CNC(=O)CO/N=C(/N)c1cccc(Cn2nc(C)cc2C)c1 69655526 VOFNJAOPOMXYOZ-UHFFFAOYSA-N 315.377 0.931 30 40 DCEB C[C@@H]1C(=O)N(CCS(=O)(=O)c2cccc(C#N)c2)C(=O)[C@H]1C 128690843 CLVSXLAJFJZTDH-QWRGUYRKSA-N 320.370 0.973 30 40 DCEB Cn1cc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)cn1 1888856980 FWLWATFUHDEBIQ-GJZGRUSLSA-N 322.372 0.895 30 40 DCEB CN1CCN(CCS(=O)(=O)OCC(F)(F)C(F)F)CC1 21487145 BXAMPCIGPVWNQT-UHFFFAOYSA-N 322.324 0.481 30 40 DCEB CC(C)CN1CCO[C@@H](CNCC(=O)N[C@](C)(C#N)C(C)C)C1 106620880 XEVUYNJLVGTJBH-DOTOQJQBSA-N 324.469 0.987 30 40 DCEB CCOCCN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)C[C@@H]1C 69951677 UJQMQQZEGSSWRO-YOEHRIQHSA-N 322.453 0.837 30 40 DCEB C[C@H](CCc1ccco1)Nc1c(C#N)c(=O)n(C)c(=O)n1C 9313843 NNALWQCTGJNPNC-SNVBAGLBSA-N 302.334 0.982 30 40 DCEB C=CCNC(=O)[C@H](C)N1C[C@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 76055864 BRHVBKRJTGHGKH-DZKIICNBSA-N 322.453 0.162 30 40 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0.403 30 40 DCEB N#Cc1cc(C#N)c(SCC(=O)Nc2ncccn2)nc1N 18219785 MQKKFJDYZNYBFS-UHFFFAOYSA-N 311.330 0.928 30 40 DCEB Cn1cc(C(N)=O)c(NCC(=O)NC2(C#N)CCCCC2)n1 95460344 KKNGPRSJGYWXLS-UHFFFAOYSA-N 304.354 0.274 30 40 DCEB O=C1O[C@H](CN2CCOCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 31261650 YVQVOQKFMFRVGR-DKTFCQPKSA-N 324.293 0.675 30 40 DCEB in-man CCc1nnc(N/N=C/c2cc(OC)c(O)c(OC)c2)n1N 6451329 CYSDNLQRRSISGY-VIZOYTHASA-N 306.326 0.723 30 40 DCEB C#CCNC(=O)CN1CCCN(C(=O)c2ccc(CC)o2)CC1 69917975 BRCPCGZOUMFLPJ-UHFFFAOYSA-N 317.389 0.739 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3cccc(C)n3)C[C@@H]21 96246317 IJCDQPNOMRMYCL-UONOGXRCSA-N 301.346 0.628 30 40 DCEB C=CCCC(=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1 96124274 IZIXTBQLFUJSLE-UHFFFAOYSA-N 313.365 0.672 30 40 DCEB CN(C)CCN1C[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]2C1=O 1565546308 YWCDVVMZZLICGN-ZIAGYGMSSA-N 318.421 0.549 30 40 DCEB N#CCCN1CCN(c2c(NCc3ccccc3)c(=O)c2=O)CC1 101690970 IPTWBSPVXYCPHG-UHFFFAOYSA-N 324.384 0.930 30 40 DCEB C#CCNC(=O)[C@@H]1CCCN(c2c3c(nc4ncnn24)CCC3)C1 35314569 YZVDPBVKXZOLBU-GFCCVEGCSA-N 324.388 0.579 30 40 DCEB N#CC1(C(=O)N2C[C@H]3CN(Cc4ccncc4)C(=O)[C@H]3C2)CC1 96245255 TVNQOMSCPGCJRR-KGLIPLIRSA-N 310.357 0.802 30 40 DCEB C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)COC)C2 96229630 XPSGNHXAOIVRRM-INIZCTEOSA-N 309.410 0.343 30 40 DCEB COC(=O)c1ccc(N/N=C2/C(=O)NC(=S)N=C2O)cc1 5817856 DBVOCXYTDXDQFW-UHFFFAOYSA-N 306.303 0.612 30 40 DCEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)c3ncn(C)n3)[C@@H]2C1 1565555087 QWLCWLIMOYJGIJ-YNEHKIRRSA-N 306.366 0.637 30 40 DCEB CC(=O)Nc1ccc(/C=N\c2c(N)n(C)c(=O)n(C)c2=O)cc1 104077359 HBWKUXTUNSUEQO-IUXPMGMMSA-N 315.333 0.375 30 40 DCEB C=CCn1c(=N)c(C(=O)NC)cc2c(=O)n3cc(C)ccc3nc21 100627445 PABIQCKPAOQRHR-UHFFFAOYSA-N 323.356 0.983 30 40 DCEB N/C(=N\C[C@@H]1CCCO1)NCCc1nnc2n1CCCCC2 58184856 HPCQMKDBPWUPCA-LBPRGKRZSA-N 306.414 0.630 30 40 DCEB Cc1cc(C)n(C2CN(CCC(=O)N(CC#N)CC#N)C2)n1 69951779 MHNZUHRQCJJAOR-UHFFFAOYSA-N 300.366 0.623 30 40 DCEB N#Cc1ccccc1NC(=O)C[C@H](C(=O)O)N1CCNCC1 22592976 KTMFXZWKWHNSNH-CYBMUJFWSA-N 302.334 0.245 30 40 DCEB CC/N=C(\NCc1noc(C)n1)N[C@H]1CCCN(CCOC)C1 88958902 PZXCLONWFYBQHH-ZDUSSCGKSA-N 324.429 0.544 30 40 DCEB C[C@H](O)CN1CCC(CN(C)CC(=O)N(C)C(C)(C)C#N)CC1 75603072 BWNNMIJGSWQVMB-AWEZNQCLSA-N 324.469 0.772 30 40 DCEB CCN1CCN(CCS(=O)(=O)OCC(F)(F)F)CC1 21487154 UGRSISMRPVQHMJ-UHFFFAOYSA-N 304.334 0.533 30 40 DCEB C=CCO[C@@H](C)C(=O)N1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 78900283 KSBMURQVWMYEAB-QWRGUYRKSA-N 306.366 0.806 30 40 DCEB N#Cc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 37387541 WIDQQSDSSLNRGG-UHFFFAOYSA-N 309.391 0.559 30 40 DCEB C[C@H](C#N)CN(C)[C@H](C)C(=O)N1CCN(c2ncccn2)CC1 106830458 RLOAJJFKPOIFJT-ZIAGYGMSSA-N 316.409 0.605 30 40 DCEB C#CCOC[C@@H](O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 100743394 FGWYSSQLUOTENV-KFWWJZLASA-N 302.374 0.278 30 40 DCEB Cc1cc(N2CCCC2)nc(N2CCN(CCO)CC2)c1C#N 71282821 BVZPHPKYYNYWBW-UHFFFAOYSA-N 315.421 0.976 30 40 DCEB C#CCNC(=O)CNC(=O)NCC1(c2ccccc2OC)CC1 71792652 UCUHAFGLOCYKPW-UHFFFAOYSA-N 315.373 0.775 30 40 DCEB C=CCN(CC=C)C(=O)Cn1cncc(C(=O)OCC)c1=O 84800494 KBDSQQDXOXSCCR-UHFFFAOYSA-N 305.334 0.621 30 40 DCEB COc1ccc(S(=O)(=O)N2CCN(CC#N)CC2)s1 37408004 GQKVSXYTXPQNAI-UHFFFAOYSA-N 301.393 0.587 30 40 DCEB C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C 5340214 IYAPCGUZAFXCRK-OAHLLOKOSA-N 318.421 0.774 30 40 DCEB CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 85590883 JDRSMPFHFNXQRB-OTJKEOIZSA-N 320.426 0.944 30 40 DCEB N#C[C@H]1C(=O)N=C(N2CCN(C=O)CC2)NC12CCCCC2 14163003 MVNJWDBAAMSOQH-LBPRGKRZSA-N 303.366 0.089 30 40 DCEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccccc1F 19972733 NZJUUBSQSMDDSE-AWEZNQCLSA-N 322.336 0.692 30 40 DCEB CN1C(=O)[C@](O)(C2=C3OCOC3=CC(=O)C2=O)c2ccccc21 6378825 SKPLEUZCJFLHNG-MRXNPFEDSA-N 313.265 0.145 30 40 DCEB C=CCN1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21 101224880 HEYXOPJKLHECAU-WWRYOJEZSA-N 300.405 0.679 30 40 DCEB CC(C)N1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1 22607970 WFFRHGGWAQEQTB-UHFFFAOYSA-N 300.359 0.689 30 40 DCEB Cc1nonc1NC(=O)CSc1nc(N)c(C#N)cc1C#N 18240420 VBTLWEHNYDIUPN-UHFFFAOYSA-N 315.318 0.829 30 40 DCEB COC(=O)c1cn(CC#N)nc1S(=O)(=O)N1CCCCC1 49402084 JQCCNFDWTTWDBU-UHFFFAOYSA-N 312.351 0.368 30 40 DCEB COC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 307761618 QTVPXOXPMNXGRC-QMMMGPOBSA-N 316.310 0.133 30 40 DCEB COc1cc(NC(C)=O)c(OC)cc1N/N=C1\C(=O)NN=C1C 8623652 DSSATZSFAIOPEV-UHFFFAOYSA-N 319.321 0.936 30 40 DCEB CC#CCNC(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 136041167 IVOOACLKELNTOE-AWEZNQCLSA-N 306.410 0.348 30 40 DCEB C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)COC(C)=O)[C@@H]2C(=C)[C@H](O)C[C@H]12 253387698 XIVYFPUTCCJWCJ-MMCSFCSJSA-N 322.357 0.725 30 40 DCEB biogenic,in-vitro CCn1nc(C)c(CNC(=O)C(=O)Nc2[nH]ncc2C#N)c1C 12323836 GEGDGKOZKFBOEN-UHFFFAOYSA-N 315.337 0.370 30 40 DCEB N#C[C@H]1C(=O)N=C(N2CCC(C(N)=O)CC2)NC12CCCC2 14163086 YUIMRPKEQOLTGA-NSHDSACASA-N 303.366 0.122 30 40 DCEB C#CCNC(=O)[C@H]1CCCN(c2c3c(nc4ncnn24)CCC3)C1 35314570 YZVDPBVKXZOLBU-LBPRGKRZSA-N 324.388 0.579 30 40 DCEB COCCOc1cccc(/C(O)=N/S(=O)(=O)N(C)C)c1 49015351 PLOFYISQACZJNS-UHFFFAOYSA-N 302.352 0.823 30 40 DCEB CCO/C(O)=N/S(=O)(=O)c1ncccc1C(=O)N(C)C 2513921 ZXPKRPDKCIKQOF-UHFFFAOYSA-N 301.324 0.423 30 40 DCEB in-vitro N#Cc1cccc(C(=O)NCCOCCN2C(=O)CCC2=O)c1 575606917 WDTMIOQDEBXVHD-UHFFFAOYSA-N 315.329 0.454 30 40 DCEB O=C1[C@@H]2CCC[C@@H]1[C@H]1C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@@H]2[C@@H]1[N+](=O)[O-] 104157278 ZAYMTRSHOFBWEG-OJBAJMLFSA-N 311.250 0.378 30 40 DCEB Cc1nnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)c(C#N)c1C 58304619 SGMKLPNQZRRYNR-CQSZACIVSA-N 315.377 0.793 30 40 DCEB C[C@@H](NC(=O)/C=C\c1ccco1)C(=O)ON1C(=O)CCC1=O 644163619 GBWLISUHPZYUSV-XRVBUDJMSA-N 306.274 0.405 30 40 DCEB C=CCOc1ccc(C(=O)NCCC(=O)NC(N)=O)cc1OC 75108920 CWPYZUQSQGUBIT-UHFFFAOYSA-N 321.333 0.575 30 40 DCEB Cc1ccsc1CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C 40480151 OBOHZSDUSMOYGT-UHFFFAOYSA-N 304.375 0.962 30 40 DCEB CC[C@@H]1CN(CC(=O)NC2(C#N)CCCC2)CCN1C[C@@H](C)O 72279681 LBDNDFJBURZKIL-HUUCEWRRSA-N 322.453 0.716 30 40 DCEB CCOc1cc(/C=N\NC(=S)NC)ccc1OCC(N)=O 409214690 ZWGCPISKWZOJFN-APSNUPSMSA-N 310.379 0.377 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3csc(C)n3)C[C@H]21 1565548723 IDKQGRNLQKYIGM-VXGBXAGGSA-N 307.375 0.689 30 40 DCEB COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CO)c1 351040 OSNZVYUIRMQEFC-CYBMUJFWSA-N 307.302 0.938 30 40 DCEB N#CCNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1 8327528 QRZPQSYSZBGERH-UHFFFAOYSA-N 321.280 0.781 30 40 DCEB Cc1ccc(S(=O)(=O)NCCNC(=O)C2(C#N)CC2)cc1 225992001 WWMKRPJIIQPSQP-UHFFFAOYSA-N 307.375 0.693 30 40 DCEB CN(C[C@@H](O)CN1CCOCC1)C(=O)C#Cc1ccccc1 82983476 LHSANOBXIQLROP-MRXNPFEDSA-N 302.374 0.190 30 40 DCEB N#CC1CCN(C(=O)C2CCN([C@@H]3CCCNC3=O)CC2)CC1 1849575102 KRGMYTKXLJCDLR-OAHLLOKOSA-N 318.421 0.739 30 40 DCEB Cn1c(=O)n(CC#N)c(=O)c2c3c(cnc21)C(=O)CC(C)(C)C3 22610590 CDNLALFXRNDXHW-UHFFFAOYSA-N 312.329 0.774 30 40 DCEB C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1 5018784 UXKQCXHYKHXKMC-XYOKQWHBSA-N 300.270 0.676 30 40 DCEB CN(C)c1ccc(/C=N/N=C(\N)c2nonc2N)cc1[N+](=O)[O-] 8424544 NFQVTPKTRPIAOX-GIDUJCDVSA-N 318.297 0.365 30 40 DCEB N#Cc1ccc(N2CCN(c3ccc4nncn4n3)CC2)cn1 267412030 RWXFNPYQKZQFDD-UHFFFAOYSA-N 306.333 0.718 30 40 DCEB COc1ccc(OC)c(-c2c(C#N)c(N)n(N)c(=O)c2C#N)c1 3149159 FEOHDMPQTKQPIB-UHFFFAOYSA-N 311.301 0.572 30 40 DCEB CCOc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1 19791569 VCNJIYWLMVPTHX-UHFFFAOYSA-N 314.349 0.901 30 40 DCEB CN(CC(=O)N[C@H](C(N)=O)c1ccccc1)c1ccc(C#N)cn1 71826998 IHAQFVUEKNOGTA-INIZCTEOSA-N 323.356 0.732 30 40 DCEB COCCCN[C@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258634 ASKALHYUJKUITJ-CYBMUJFWSA-N 305.334 0.966 30 40 DCEB C=CS(=O)(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1 97950115 RNEGCBKQENAPPA-UHFFFAOYSA-N 309.299 0.825 30 40 DCEB in-vitro N#Cc1ccc(N2CCCN(S(=O)(=O)C3CC3)CC2)nc1 374622621 SYPSBRHQRNRDCA-UHFFFAOYSA-N 306.391 0.958 30 40 DCEB C[C@@H](C(=O)/N=C1/NCCS1)N1C(=O)c2ccccc2C1=O 2626256 VOBQBRVBJOZKGZ-QMMMGPOBSA-N 303.343 0.890 30 40 DCEB C=CCNC(=O)CN(C)[C@@H](C)c1cccc(S(N)(=O)=O)c1 69570957 YVPUSAQKJATKDR-NSHDSACASA-N 311.407 0.629 30 40 DCEB CN(CC(=O)N[C@@H](C(N)=O)c1ccccc1)c1ccc(C#N)cn1 71826999 IHAQFVUEKNOGTA-MRXNPFEDSA-N 323.356 0.732 30 40 DCEB C#CC[C@@H](NS(=O)(=O)C1=Cc2ccccc2CC1)C(N)=O 89261454 WEYZQSSGNAVRHJ-CQSZACIVSA-N 304.371 0.770 30 40 DCEB CC[C@@H]1CN(CC(=O)NC2(C#N)CCCC2)CCN1C[C@H](C)O 106906630 LBDNDFJBURZKIL-LSDHHAIUSA-N 322.453 0.716 30 40 DCEB C=C(C)CN1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 44914180 UUKGBAPBSLALDE-ZIAGYGMSSA-N 317.455 0.534 30 40 DCEB CN1CC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O 44871051 ZYXATLLAPQNYDE-GFCCVEGCSA-N 303.318 0.386 30 40 DCEB N#Cc1ccc(OCC(=O)NC2CCN(CC(N)=O)CC2)cc1 10922822 JQYAPGXMFWBKND-UHFFFAOYSA-N 316.361 0.003 30 40 DCEB C[C@@H](C(=O)NC(N)=O)N1CC[C@H](CNc2ncccc2C#N)C1 65512276 ZGGGXVRVILUXEX-WDEREUQCSA-N 316.365 0.270 30 40 DCEB C=CCNC(=O)CN1CCN([C@@H]2CCCN(C(C)C)C2=O)CC1 79014035 KKURLVPWHZLTCE-OAHLLOKOSA-N 322.453 0.306 30 40 DCEB Cc1cc(C)n(Cc2cccc(/C(N)=N/OCC(N)=O)c2)n1 63510257 XBYMZKGYVVBSCA-UHFFFAOYSA-N 301.350 0.670 30 40 DCEB Cn1c(NC[C@@H]2CC2(Cl)Cl)c(C#N)c(=O)n(C)c1=O 32869556 FMGOAKRJGKWAKI-LURJTMIESA-N 303.149 0.561 30 40 DCEB C=CCNC(=O)C1CCN(c2cc(C)nc3ncnn23)CC1 35312256 ULLLOYGDZQORHB-UHFFFAOYSA-N 300.366 0.951 30 40 DCEB COc1ccc(NC2=C([N+](=O)[O-])CS(=O)(=O)/C2=N\O)cc1 16217156 GEIOQOFGTWVAMU-QBFSEMIESA-N 313.291 0.812 30 40 DCEB Fc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1 20786237 GTRKGLOLWYRGME-GZTJUZNOSA-N 310.398 0.956 30 40 DCEB O=c1[nH]c(O)nnc1N/N=C1\C(O)=Nc2ccc([N+](=O)[O-])cc21 9086765 WHDXBYCWNSDSPS-UHFFFAOYSA-N 317.221 0.197 30 40 DCEB C=CCNS(=O)(=O)c1cccc(C(=O)NCc2c[nH]cn2)c1 76041988 KZRMCZDMQPJXPS-UHFFFAOYSA-N 320.374 0.804 30 40 DCEB C/C(=N\NC(N)=S)c1cnc(N2CCN(C)CC2)nc1C 25559480 LAXUALWEGWNJBA-LICLKQGHSA-N 307.427 0.094 30 40 DCEB CN(CC(=O)N[C@@](C)(C#N)C1CC1)CC1CCN(CCO)CC1 69628260 WFARXDIMZSTCAT-KRWDZBQOSA-N 322.453 0.431 30 40 DCEB N#CC1(NC(=O)Cn2nc3cnccn3c2=O)CCCCC1 97107154 LYQLXGYHEAQWPE-UHFFFAOYSA-N 300.322 0.234 30 40 DCEB CNC(=S)N/N=C(/C)CSC/C(C)=N/NC(=S)NC 5202208 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Cc1cnc(C(=O)OCC(=O)N(CCC#N)CCC#N)cn1 39585473 VIVSAXJNFMKDCF-UHFFFAOYSA-N 301.306 0.598 30 40 DCEB CCCn1nc(C(=O)N(CCC#N)CCCN(C)C)ccc1=O 58226888 HYVSSWKYCMLWNS-UHFFFAOYSA-N 319.409 0.961 30 40 DCEB O=C(O)[C@@H](CS)N[C@H]1CC(=O)N(Cc2ccccc2)C1=O 104227769 DHQBCVKVMSAIOG-WDEREUQCSA-N 308.359 0.287 30 40 DCEB N#Cc1cccnc1N1CCO[C@@H](C(=O)N2CCSCC2)C1 1888846776 NHJHOFOMAXWDDU-CYBMUJFWSA-N 318.402 0.734 30 40 DCEB CC(=O)NCCNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 58208580 KXRKVEUUIMAJDM-UHFFFAOYSA-N 304.350 0.048 30 40 DCEB COCCC(=O)N1CCC(/N=C(/O)N[C@@H]2CCCOC2)CC1 329323945 HUJKUNBTCCJXPQ-CYBMUJFWSA-N 313.398 0.697 30 40 DCEB Cc1c(CN2CCCOC2)c(O)n(C[C@@H](C)O)c(=O)c1C#N 96193244 FTNLGKODVOLDPG-SNVBAGLBSA-N 307.350 0.295 30 40 DCEB COc1ccc([C@@H]2C[C@@]3(O)C[C@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 4565460 TUBSHGMYUSIEGO-JLJPHGGASA-N 322.324 0.935 30 40 DCEB O=[N+]([O-])c1cccc(S(=O)(=O)O[C@@H]2C=CS(=O)(=O)C2)c1 3156158 OQENEPSIJMZCGG-SECBINFHSA-N 319.316 0.611 30 40 DCEB C#CCNC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N(C)C)c1 14093803 RERXZQGTWLBDKX-VQHVLOKHSA-N 322.386 0.708 30 40 DCEB C#CCNC(=O)CN1CCCN(C(=O)C[C@@H](C)C(C)C)CC1 79049285 OFQUFVAXFFWLOP-OAHLLOKOSA-N 307.438 0.952 30 40 DCEB C=CCNC(=O)NC(=O)Cn1cnc2ccc(C)cc2c1=O 40543362 FMCZLKVYUJTDTE-UHFFFAOYSA-N 300.318 0.717 30 40 DCEB C/C(=N\c1ccc(C(=O)O)cc1)c1c(O)n(C)c(=O)n(C)c1=O 101161146 KKBQUUBVVWFSSB-LZYBPNLTSA-N 317.301 0.629 30 40 DCEB C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cccc(C#N)c2)c1=O 23297429 ISVZOSLFHHZAQA-UHFFFAOYSA-N 324.340 0.464 30 40 DCEB CC(C)(C)OC(=O)CO/N=C(/C(=O)O)c1csc(N)n1 21302894 XSQPXYAKVKORFJ-RIYZIHGNSA-N 301.324 0.872 30 40 DCEB C=CCN1CCO[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@@H]2C1 1565545273 CMKYUMYCKBCCDR-OWYFMNJBSA-N 306.406 0.614 30 40 DCEB COc1cc(OC)c(OC)cc1/C=N/Nc1nc(=O)c(C)n[nH]1 7994947 TUZFRRQYLFWTGX-VIZOYTHASA-N 319.321 0.945 30 40 DCEB O=C1CS/C(=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)N1 9378496 PDLOKSRVDWLFLF-UHFFFAOYSA-N 301.305 0.503 30 40 DCEB CCOCC(=O)N1CC[C@@]2(C1)C(=O)N(C(C)C)CCN2CC#N 96076989 JVFHNEGITAKCBL-MRXNPFEDSA-N 322.409 0.070 30 40 DCEB CCCNC(=O)Cn1cc(C#N)c(I)n1 585140230 AJPDWERKCIFHGI-UHFFFAOYSA-N 318.118 0.886 30 40 DCEB CN(CC(=O)N[C@@H]1CCCCNC1=O)c1ccc(C#N)cn1 67793823 XDPSJYMFENEEJM-GFCCVEGCSA-N 301.350 0.174 30 40 DCEB CS(=O)(=O)N1CCC[C@@H](C(=O)[C@@H](C#N)c2ccccn2)C1 78442076 HTSMZIIMQYNTIE-NEPJUHHUSA-N 307.375 0.929 30 40 DCEB COc1cc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc(OC)c1 14206179 LCWYLFACEYULKY-UHFFFAOYSA-N 316.317 0.716 30 40 DCEB N#Cc1c(N2CCC(CS(N)(=O)=O)CC2)nc2ccccn12 97082490 VVBBHUHOCBAFSF-UHFFFAOYSA-N 319.390 0.711 30 40 DCEB COCCN(CCOC)c1nc(N)c(C#N)c(CC#N)c1C#N 12538071 QMTNHVDETROHAW-UHFFFAOYSA-N 314.349 0.572 30 40 DCEB N#Cc1ccnc(N2CCN(C(=O)NC[C@@H]3CCOC3)CC2)c1 47067019 APZHZUAZIPBTRH-AWEZNQCLSA-N 315.377 0.821 30 40 DCEB C=CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@@H]21 96185011 HATNYXXFDMHRQY-TUAOUCFPSA-N 313.379 0.011 30 40 DCEB COc1cc(/C=N/Nc2nnc(S)n2N)ccc1OCCO 6641937 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4551250 DYEFJGHQJUZVEB-LZYBPNLTSA-N 316.317 0.537 30 40 DCEB C=CCNC(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1 69626155 BWDNPMBMTAJXFH-UHFFFAOYSA-N 306.366 0.874 30 40 DCEB O=C(O)C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(F)cc1 62710934 REVRFKLZGMEZRU-SNVBAGLBSA-N 304.277 0.756 30 40 DCEB N#CCN(CC#N)C(=O)CCN1CCC[C@@H]1Cn1cncn1 71875180 SLLGTTVMTSPTID-CYBMUJFWSA-N 301.354 0.008 30 40 DCEB CC(=O)N(C)CC1=CCCN([C@H](C)C(=O)/N=C2/NCCS2)C1 65407800 SDUUFBHJXITROS-LLVKDONJSA-N 324.450 0.704 30 40 DCEB Cc1cc(N(C)C)nc(N2CCN(c3nccnc3C#N)CC2)n1 1149462316 LPPJOWIRPTVSIK-UHFFFAOYSA-N 324.392 0.839 30 40 DCEB CCOC(=O)c1c(C#N)[nH]c(C(=O)OC)c1CCC(=O)OC 1665509 IMHWYJMVQHGWHO-UHFFFAOYSA-N 308.290 0.955 30 40 DCEB Oc1ccc(/C=N/N=C(/S)NCCN2CCOCC2)c(O)c1 13638134 CYBFZQOVBPAXGO-MHWRWJLKSA-N 324.406 0.639 30 40 DCEB CS(=O)(=O)CCN1CC[C@@H](CNc2ccc(C#N)cn2)C1 65492340 VMSUQYJWYNPYMB-ZDUSSCGKSA-N 308.407 0.732 30 40 DCEB C#CCN1CCC(C(=O)NCCN2C[C@@H](C)O[C@H](C)C2)CC1 65415360 LMIUQYQKIGOBCY-HUUCEWRRSA-N 307.438 0.557 30 40 DCEB Cn1c(Nc2ccc3c(c2)OCO3)c(C#N)c(=O)n(C)c1=O 14202625 FVMZMUPSZQMXTC-UHFFFAOYSA-N 300.274 0.428 30 40 DCEB C[C@@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)S(C)(=O)=O 44936800 RNQZHIDVOFZIRM-NSHDSACASA-N 322.390 0.035 30 40 DCEB CN1C(=O)[C@@H](CC(=O)O)S/C1=N\N=C\c1ccc(O)cc1O 5093756 QFZUIBCBSXEMAY-NZXBHEJNSA-N 323.330 0.836 30 40 DCEB C=CCOCc1nnc2n1CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2 1565547027 JLMQSWMCQWXGKS-JYAVWHMHSA-N 318.377 0.258 30 40 DCEB Cc1ccc(S(=O)(=O)N(CCC#N)[N+](=O)[O-])cc1[N+](=O)[O-] 8406459 VSFKKWFTBQZIET-UHFFFAOYSA-N 314.279 0.999 30 40 DCEB COC(=O)c1[nH]c(=O)c(C#N)c(C(=O)OC)c1-c1ccccn1 1588961 LRXQNJOCISTVTI-UHFFFAOYSA-N 313.269 0.882 30 40 DCEB CC(C)(C)c1nnc(N/N=C/c2ccccc2O)n(N)c1=O 4279679 RQRJIIURDVCNNU-LZYBPNLTSA-N 302.338 0.801 30 40 DCEB N#Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1 6537364 LDSCSOOUAVOAKU-UHFFFAOYSA-N 301.331 0.955 30 40 DCEB COCCN1CCN(CC(=O)NC2(C#N)CCCC2)C[C@@H]1C 69818952 RCWHZKSDTGCVIX-AWEZNQCLSA-N 308.426 0.591 30 40 DCEB C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(C)n[nH]2)cc1 47555234 ZSYUZOZXQQIQHD-UHFFFAOYSA-N 318.358 0.882 30 40 DCEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(C(N)=O)cc1 12412923 JAJYLMUEKZUTOJ-SXGWCWSVSA-N 304.335 0.015 30 40 DCEB N#Cc1c(F)cccc1N1CCN(CCC(=O)NC(N)=O)CC1 29858716 MMWQDCDLUMJQOE-UHFFFAOYSA-N 319.340 0.404 30 40 DCEB C=CCc1c(C)nc(N2CCN(c3ncccn3)CC2)[nH]c1=O 9614666 XLEUVFOSPKGJPZ-UHFFFAOYSA-N 312.377 0.923 30 40 DCEB Cn1c(N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)c(C#N)c(=O)n(C)c1=O 95400756 QRFOIMISNAUBOD-IEBDPFPHSA-N 304.350 0.181 30 40 DCEB CC(=O)[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1C=C(C)C(=O)[C@@H](O)[C@]12CO 504312238 FDFUQQXMFSXXNZ-MRGAKMMBSA-N 322.357 0.007 30 40 DCEB biogenic Cn1c(N2CCC(c3cn[nH]c3)CC2)c(C#N)c(=O)n(C)c1=O 97201888 ZECBGMCRLRAMQE-UHFFFAOYSA-N 314.349 0.063 30 40 DCEB N#Cc1cc(C#N)c(SCC(=O)NC[C@@H]2CCCO2)nc1N 19316292 HKWJVYODLRVFQB-NSHDSACASA-N 317.374 0.794 30 40 DCEB CCO[C@H]1C[C@H](N(C)c2c(C#N)c(=O)n(C)c(=O)n2C)C1(C)C 72293822 YOHRSUNTCKQDFI-RYUDHWBXSA-N 320.393 0.595 30 40 DCEB COC(=O)c1cc(/C(O)=N/S(C)(=O)=O)n(-c2ccccc2)n1 78410922 SJDMFFNDAYEWHB-UHFFFAOYSA-N 323.330 0.923 30 40 DCEB C/C(=N\N=C\c1ccccn1)c1nnn(-c2nonc2N)c1C 63089 CGPNRMZKEAIAQE-GDWCLCACSA-N 311.309 0.779 30 40 DCEB CC(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N 24760886 QVRFQPMMXZHDRC-NXEZZACHSA-N 303.318 0.953 30 40 DCEB Cn1cc([C@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)cn1 69626738 DZVMJNPFLAARNS-GFCCVEGCSA-N 314.349 0.031 30 40 DCEB N#Cc1cccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)c1 4864483 WTAVCECUWGFYDL-UHFFFAOYSA-N 301.331 0.955 30 40 DCEB N#CCN1CCN(S(=O)(=O)N2CCC[C@H]2c2ccco2)CC1 84432383 HAYJNGJJDWRRID-ZDUSSCGKSA-N 324.406 0.802 30 40 DCEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCOC[C@@H]1C(=O)O 88376678 KHRCSBUWVGJULR-LLVKDONJSA-N 310.331 0.341 30 40 DCEB C=CCN1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 100937761 DRTHRFADDDIKEI-QQAMUFINSA-N 302.421 0.925 30 40 DCEB C[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc2c(c1)OCCO2 14143965 OGXQUSKGQSAHKY-JTQLQIEISA-N 313.317 0.798 30 40 DCEB CS(=O)(=O)CCN1CCN(C(=O)c2ccc(C#N)cc2)CC1 71846962 BWSLQVZLGUGVPL-UHFFFAOYSA-N 321.402 0.361 30 40 DCEB CCN(C[C@H](C)C#N)C(=O)Cn1cnc2c(cnn2C)c1=O 53580759 AGTPHRQFHAQGGJ-SNVBAGLBSA-N 302.338 0.138 30 40 DCEB C=CCN1CCN(S(=O)(=O)c2cccc3nonc23)CC1 32578724 LGLAHIKHRANJGV-UHFFFAOYSA-N 308.363 0.715 30 40 DCEB COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1OCCO 202746592 IJGFIGDJPZKAGR-UHFFFAOYSA-N 323.154 0.539 30 40 DCEB C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc[nH]n2)c1 23141495 QCSMWQYWSYCCAN-UHFFFAOYSA-N 307.335 0.521 30 40 DCEB Cc1noc(C)c1CC/N=C(/O)N[C@@H]1CCc2ncnn2C1 329273575 IZYUPFQXPFQXTQ-LLVKDONJSA-N 304.354 0.944 30 40 DCEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccc(=O)[nH]c2)C1 225797894 JIQWFURLAXNGDJ-NSHDSACASA-N 311.301 0.330 30 40 DCEB CN(C)S(=O)(=O)CCN/C=C1/C(=O)Oc2ccccc2C1=O 1547201132 WZWXLAHTBBIMSV-PKNBQFBNSA-N 324.358 0.153 30 40 DCEB CN(C)/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1nonc1N 13576073 NRPGDUOHSFSSCM-WJDWOHSUSA-N 320.265 0.640 30 40 DCEB Cn1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1=O 30772568 BJLYRDIBDRJNPL-UHFFFAOYSA-N 323.356 0.614 30 40 DCEB Cc1ccc(N/N=C(\C(=O)N2CCN(C)CC2)C(N)=S)cc1 101393073 WTEULNXHLJOJGW-AQTBWJFISA-N 319.434 0.823 30 40 DCEB Cn1cc(C(=O)N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)cn1 1888856981 FWLWATFUHDEBIQ-HUUCEWRRSA-N 322.372 0.895 30 40 DCEB COc1ccccc1/C(N)=N/OCC(=O)N1CCO[C@H](C)C1 65609489 GDYSGEVMUVPTFH-LLVKDONJSA-N 307.350 0.579 30 40 DCEB N#Cc1ccc(C(F)(F)F)nc1N1CC(OCC(N)=O)C1 72312279 AKBIJOXZYAEGEQ-UHFFFAOYSA-N 300.240 0.663 30 40 DCEB COc1nn(C)cc1C(=O)NCC(=O)Nc1ccc(C#N)cc1 56909806 MPQLHBINTMPEAM-UHFFFAOYSA-N 313.317 0.669 30 40 DCEB C=CCn1c2c(c(=O)[nH]c1=S)[C@](O)(C(F)(F)F)C(=O)N2 100229837 ZVQMORARCVECMR-SECBINFHSA-N 307.253 0.794 30 40 DCEB C#Cc1cccc(NC(=O)C(=O)N(C)C[C@@H](O)C(F)(F)F)c1 126709654 XHGMPONQYPIMHQ-LLVKDONJSA-N 314.263 0.988 30 40 DCEB CN(C1CCN(c2nccc(C#N)n2)CC1)S(=O)(=O)C1CC1 2086967249 OHUXNMYKFSPWHH-UHFFFAOYSA-N 321.406 0.741 30 40 DCEB CCCCCCCC(=O)NCC(=O)NCCN1CCOCC1 101047522 UKFWMWZBDQNDRY-UHFFFAOYSA-N 313.442 0.912 30 40 DCEB N#CCCN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 23995568 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C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31165478 FLXYFXDZJHWWGW-RDGWLKQMSA-N 316.394 0.494 30 40 DCEB biogenic,in-vitro C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCOC 217464580 YMUZYTDATNWTTC-UHFFFAOYSA-N 314.363 0.907 30 40 DCEB N#Cc1nn(-c2ccccc2F)nc1N1CCN(CCO)CC1 256048684 VMPLKRCVBGMDGY-UHFFFAOYSA-N 316.340 0.392 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3ncnc(C)c3C)C[C@H]21 1565546087 SRFORTWXFNFWFI-CHWSQXEVSA-N 316.361 0.331 30 40 DCEB C=CCNC(=O)N1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1 514290135 SJFOUUOGTMHXTN-PWSUYJOCSA-N 323.374 0.306 30 40 DCEB biogenic,in-vitro CS(=O)(=O)OCc1cc(Cl)nc(N2CCOCC2)n1 575440840 MHLSDOINPQDPDE-UHFFFAOYSA-N 307.759 0.443 30 40 DCEB CN(C)C[C@@H]1CN(CC(=O)N(C)C2(C#N)CCCCC2)CCO1 75605780 BLABSASMRANEIL-OAHLLOKOSA-N 322.453 0.934 30 40 DCEB N#Cc1ncn(CC(=O)Nc2ccc(N3CCOCC3)cc2)n1 21913951 PPLCDQIEDAIQBO-UHFFFAOYSA-N 312.333 0.625 30 40 DCEB N#Cc1cccnc1N1CCO[C@@H](C(=O)N2CCOCC2)C1 1889101431 VYRIAHJFOQBVBI-CYBMUJFWSA-N 302.334 0.017 30 40 DCEB C#CCNC(=O)[C@H](C)N1Cc2c(OC)ccc(OC)c2[C@H](O)C1 46515108 PGYRRCJPZXXANU-WCQYABFASA-N 318.373 0.691 30 40 DCEB C#CCN1CCCC[C@H]1C(=O)NCc1nnc2n1CCCC2 72272890 IFTHGHKTROJOLB-ZDUSSCGKSA-N 301.394 0.718 30 40 DCEB CS(=O)(=O)CCCNC[C@H](O)COc1ccc(C#N)cc1 38047839 YJIOWIAHJBXTLA-ZDUSSCGKSA-N 312.391 0.322 30 40 DCEB C=CCN1CC2(CCN(Cc3nccn3C)CC2)OCC1=O 96201364 HPDFOJYHKTXXAD-UHFFFAOYSA-N 304.394 0.800 30 40 DCEB Oc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O 13878689 BKMPLPYINULWHA-MHWRWJLKSA-N 324.406 0.228 30 40 DCEB CC(=O)N1CCN([C@@H](C)C(=O)NC2(C#N)CCCCC2)CC1 16446590 INPQQRINYJDBMK-ZDUSSCGKSA-N 306.410 0.882 30 40 DCEB C[C@H](NS(=O)(=O)c1cccs1)C(=O)N(C)CCC#N 69518812 ALWVVGOYRWIXDT-VIFPVBQESA-N 301.393 0.787 30 40 DCEB C=CC/N=C(/N)NCCN1CCN(Cc2ccccc2)CC1 58157798 UNBZWJLTVZKLRR-UHFFFAOYSA-N 301.438 0.895 30 40 DCEB C[C@H](NC(=O)COc1ccc(C#N)cc1)C(=O)N1CCOCC1 58210760 MAUJKGVXQFCCQL-LBPRGKRZSA-N 317.345 0.301 30 40 DCEB CCNS(=O)(=O)c1ccc(CN=C(N(C)C)N(C)C)cc1 97016189 SUBKIQWGMHRCNN-UHFFFAOYSA-N 312.439 0.964 30 40 DCEB CCCCS(=O)(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225804601 GPWGMLHZHCLLDM-LLVKDONJSA-N 310.379 0.931 30 40 DCEB C=CCN(CC=C)C(=O)CN1CCN(c2cnccn2)CC1 42632771 CBPSPQJWYCGIIL-UHFFFAOYSA-N 301.394 0.799 30 40 DCEB COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)cc(OC)c1OC 3946856 DPNDEVQDESEMGZ-VIZOYTHASA-N 319.321 0.945 30 40 DCEB O=C1NC(=S)N=C(O)/C1=N/Nc1ccc2c(c1)COC2=O 16996554 UVIFMBNMJGCUFX-UHFFFAOYSA-N 304.287 0.496 30 40 DCEB CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)O 218129172 VWWZQTIOWZFECI-DMDPSCGWSA-N 309.299 0.520 30 40 DCEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ncccn2)C1 225487779 DTPJYJXAFKWZPY-LLVKDONJSA-N 310.317 0.822 30 40 DCEB Cc1cnc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)cn1 225803117 RJGNHXLMQDXLMU-LLVKDONJSA-N 310.317 0.740 30 40 DCEB C[C@@H](C#N)OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3390305 CMNKPRNGRVBSHK-NSHDSACASA-N 324.358 0.776 30 40 DCEB COC(=O)C1=C(C(C)=O)[C@H](c2cccc(O)c2)n2nnnc2N1 6363232 KBUWGXNRKMPXKB-LBPRGKRZSA-N 315.289 0.410 30 40 DCEB C=CCNC(=O)[C@@H](C)N1CCC(c2ccnn2CCO)CC1 58295871 DOIUUJMTARBJGI-CYBMUJFWSA-N 306.410 0.746 30 40 DCEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(CCO)CC1 78370824 VJZGAAWTNLCFAH-CYBMUJFWSA-N 303.362 0.462 30 40 DCEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO 225639769 VVGQXMRMJBJJBI-BFHYXJOUSA-N 309.343 0.818 30 40 DCEB O=[N+]([O-])c1ccc(/C(=N/O)C23CN4CN(CN(C4)C2)C3)cc1 19321443 QTBDMSPAUGAATN-SQFISAMPSA-N 303.322 0.579 30 40 DCEB C=CCNC(=O)c1nc(COc2ccc(CC(N)=O)cc2)no1 20734360 SBPNVSCVSSYECM-UHFFFAOYSA-N 316.317 0.592 30 40 DCEB CCN(C[C@H](C)C#N)C(=O)CN1CCN(C[C@@H]2CCCO2)CC1 71915609 SPLKABNZJMKLOA-CVEARBPZSA-N 322.453 0.791 30 40 DCEB CS(=O)(=O)c1nc2ccccc2n1CC(=O)NCCC#N 22964741 LNCGVYGBVJAULX-UHFFFAOYSA-N 306.347 0.470 30 40 DCEB CCn1c(=O)[nH]c2cc(C(=O)N(CC#N)C3CC3)ccc2c1=O 58304486 SXSKDXSEXSBXGW-UHFFFAOYSA-N 312.329 0.838 30 40 DCEB COc1ccc([C@@H]2C[C@]3(O)C[C@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 100097668 TUBSHGMYUSIEGO-QRTARXTBSA-N 322.324 0.935 30 40 DCEB C[C@@](C#N)(NC(=O)CN1CCC(N2CCNC2=O)CC1)C1CC1 52215743 JWQBMLBCWYTHRT-INIZCTEOSA-N 319.409 0.284 30 40 DCEB CN(CCC#N)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 3281950 DYUHRINZPQHTLK-UHFFFAOYSA-N 307.331 0.203 30 40 DCEB C[C@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 32138852 FDWGAHNJQCATRA-BQGCOEIASA-N 310.309 0.754 30 40 DCEB C=CCOC[C@@H]1CN(C(=O)N2CCOCC2)Cc2nccn2C1 96187867 CGVKSLXEUQMZAF-AWEZNQCLSA-N 320.393 0.970 30 40 DCEB CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCCC[C@@H]1C(=O)O 37838134 UPJNQIZXZUCZOC-WDEREUQCSA-N 303.384 0.652 30 40 DCEB Cc1nnc(/N=C(\O)CN(C)[C@@H]2CCS(=O)(=O)C2)s1 40501019 IKTDCKVLHNILPJ-MRVPVSSYSA-N 304.397 0.553 30 40 DCEB C=CCNC(=O)NC(=O)CN1CCN(c2ccccn2)CC1 6552884 LDDBNIWVFDAFHT-UHFFFAOYSA-N 303.366 0.215 30 40 DCEB C#CCNC(=O)[C@H](CCC(N)=O)NC(=O)CCC1CCCC1 95992965 MWZZJGDOWHAJSB-ZDUSSCGKSA-N 307.394 0.457 30 40 DCEB C#CCNC(=O)CNC(=O)Nc1cccnc1N1CCCC1 51191021 LSKXQYXXCSPERE-UHFFFAOYSA-N 301.350 0.553 30 40 DCEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCOC[C@H]1C(=O)O 88376680 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72253363 NWVXMGQZIXMFFQ-INIZCTEOSA-N 313.361 0.930 30 40 DCEB CNS(=O)(=O)Cc1cccc(CN=C(N(C)C)N(C)C)c1 195529979 GZPQMXQNPZMDCZ-UHFFFAOYSA-N 312.439 0.715 30 40 DCEB C=CCN1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21 101224885 HEYXOPJKLHECAU-CMPZMUMBSA-N 300.405 0.679 30 40 DCEB CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)NC2(CCCC2)C1=O 5292985 FXCOKHIDEZULTR-CQSZACIVSA-N 306.366 0.905 30 40 DCEB N#Cc1nccnc1N1CCC(CNC(=O)c2ccno2)CC1 206600987 DMOBMTOIGCETHU-UHFFFAOYSA-N 312.333 0.983 30 40 DCEB N#Cc1c(SCC(=O)NC2CC2)sc2c(=O)[nH]c(O)nc12 4987697 HUEMJSZKWFJCRG-UHFFFAOYSA-N 322.371 0.933 30 40 DCEB CC(C)(C#N)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1 25839865 ZVORMCPVGKAGHM-UHFFFAOYSA-N 312.329 0.976 30 40 DCEB Nn1cnnc1N/N=C/c1cc(Br)c(O)cc1O 6828397 VFJOOIKHLYKMAG-KGVSQERTSA-N 313.115 0.612 30 40 DCEB C=CCNc1nc(C(=O)OCC(=O)N2CCNC2=O)cs1 8757191 ZVJGACVCTJCMCG-UHFFFAOYSA-N 310.335 0.450 30 40 DCEB C#CCNC(=O)[C@]1(Cc2cc([C@@H]3CCOC3)no2)CCCNC1 12219309 NKVARRRSAYBFBZ-DYVFJYSZSA-N 317.389 0.840 30 40 DCEB 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biogenic,in-vitro C=C1C[C@@H](C(=O)OCC)C[C@]1(C(=O)OCC)S(C)(=O)=O 96532336 SJHKGPMYFUSJQL-MFKMUULPSA-N 304.364 0.862 30 40 DCEB C[C@H](O)CN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)C[C@H]1C 106868018 GYGHCAOVZWFCLB-DVOMOZLQSA-N 308.426 0.182 30 40 DCEB CCCS(=O)(=O)N1CCC[C@H](/C(O)=N/c2ncn[nH]2)C1 48572001 TVLQGJMAEIKLFH-VIFPVBQESA-N 301.372 0.845 30 40 DCEB C=CCOC[C@H]1CN(C(=O)N2CCOCC2)Cc2nccn2C1 96187866 CGVKSLXEUQMZAF-CQSZACIVSA-N 320.393 0.970 30 40 DCEB C=CCNS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(C)c1 96193195 CVRSIHPFZKKLTC-UHFFFAOYSA-N 312.391 0.926 30 40 DCEB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC#N 3340673 ZKJMTCZVAZUNLZ-UHFFFAOYSA-N 324.358 0.696 30 40 DCEB CC(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N 24760896 QVRFQPMMXZHDRC-VHSXEESVSA-N 303.318 0.953 30 40 DCEB CN(C(=O)CN1CCC(C(N)=O)CC1)C1(C#N)CCCCC1 71862814 PMJPGCFVMGVFAY-UHFFFAOYSA-N 306.410 0.869 30 40 DCEB NC(N)=Nc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 6535424 JXJBQAMLLCEHTI-UHFFFAOYSA-N 312.333 0.716 30 40 DCEB CS(=O)(=O)O[C@H]1C[C@@H](C(=O)O)N(C(=O)c2ccccc2)C1 22113867 ZLUIBJGFQFHEPT-QWRGUYRKSA-N 313.331 0.331 30 40 DCEB CN(C)S(=O)(=O)c1ccc(OCCn2cnc(C#N)n2)cc1 21915112 FOPPFWIYUPKKHH-UHFFFAOYSA-N 321.362 0.479 30 40 DCEB C#CCNC(=O)c1ccc(=O)n(Cc2nccn2C(F)F)c1 81079706 OSWLFAOTNXUTSE-UHFFFAOYSA-N 306.272 0.851 30 40 DCEB CCS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccc([N+](=O)[O-])cc1 96524677 CENNNYTZAOOVQD-IUZMTQGWSA-N 302.308 0.569 30 40 DCEB N#C/C(=N/Nc1ccc(F)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 27026238 XBYHEOAQPGLEQY-ZJUCDATASA-N 324.337 0.420 30 40 DCEB Cc1ccc(N/N=C(/C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 26966521 MYXGPXZIROHCMJ-JYRXDZGKSA-N 320.374 0.590 30 40 DCEB N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)N1CCOCC1 4318489 ZWFURKDEOSZDCM-UHFFFAOYSA-N 308.294 0.878 30 40 DCEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCO 408707392 ABMIGVGKYRCWRO-UHFFFAOYSA-N 305.334 0.040 30 40 DCEB C=CCN1CC[C@H](N(C)S(=O)(=O)c2ccccc2C#N)C1=O 280918968 ARQSQXDSTPTYHP-ZDUSSCGKSA-N 319.386 0.966 30 40 DCEB C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)ON1C(=O)CCC1=O 101150975 YDSINCVWMDUPSG-VHSXEESVSA-N 311.338 0.614 30 40 DCEB in-vitro C#Cc1cccc(NC(=O)C2CCN(S(N)(=O)=O)CC2)c1 24654033 FJZASJOLOFXKEY-UHFFFAOYSA-N 307.375 0.522 30 40 DCEB C/N=C(/NCCOC)NCc1cccnc1N1CCOCC1 95948112 MAYPCXXQHHBMRN-UHFFFAOYSA-N 307.398 0.230 30 40 DCEB COc1ccc(CN(C)C(=O)Cn2c(N)nc(C#N)c2C#N)cc1 193061771 RMLMGJFGMNBZNP-UHFFFAOYSA-N 324.344 0.876 30 40 DCEB O=S1(=O)CC[C@@H](/C(O)=N/c2nc(-c3ccccn3)n[nH]2)C1 53525345 SQIUTFMOMYMHOC-MRVPVSSYSA-N 307.335 0.889 30 40 DCEB C=CCNC(=O)CN1CCC(C(=O)NCc2ccco2)CC1 58297297 GMHFKTBASFLADE-UHFFFAOYSA-N 305.378 0.910 30 40 DCEB COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC#N 408921258 BMQZXHIBMQGPBW-UHFFFAOYSA-N 301.258 0.347 30 40 DCEB CC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@H]2[C@H]2O[C@@H](O)C=CC2=O)O1 5492409 QCBNPKMBZQMLDX-OFTGVCEQSA-N 314.334 0.501 30 40 DCEB CCn1cc(C#N)c(=O)n(C[C@H](O)c2ccc(F)cc2)c1=O 28919823 WMHMKQHNQFTRGX-ZDUSSCGKSA-N 303.293 0.774 30 40 DCEB N#Cc1ccc(CCC(=O)NCC2(C(N)=O)CCOCC2)cc1 52743746 QHDSUSONKGOIMX-UHFFFAOYSA-N 315.373 0.889 30 40 DCEB N#CC1(NC(=O)COC(=O)c2nccnc2N)CCCCC1 5040492 MCXMSJMPUYJSSQ-UHFFFAOYSA-N 303.322 0.558 30 40 DCEB C=CCNC(=O)CN(C)[C@H](C)c1cccc(S(N)(=O)=O)c1 69570958 YVPUSAQKJATKDR-LLVKDONJSA-N 311.407 0.629 30 40 DCEB CS/C(=N/S(=O)(=O)c1cccs1)Nn1cnnc1 18031452 YEYXKDFILMWYNH-UHFFFAOYSA-N 303.394 0.991 30 40 DCEB Cn1cc(/C=C/C(=O)c2ccc(O)cc2F)c(=O)n(C)c1=O 78783655 UHWGOVLFRDIJNP-ZZXKWVIFSA-N 304.277 0.825 30 40 DCEB COc1cc(/C=N\Nc2nncn2N)cc([N+](=O)[O-])c1OC 35189335 RKUOQXONXNMUCH-ACAGNQJTSA-N 307.270 0.363 30 40 DCEB CC(C)(C)c1ncc(N/C(O)=N/CC(=O)N2CCOCC2)cn1 329198303 ANHUOAOAJQWPBD-UHFFFAOYSA-N 321.381 0.959 30 40 DCEB N#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)nc1 390833898 OPTFPBDABRLHHW-UHFFFAOYSA-N 303.299 1.483 30 40 DCEB N#Cc1nccnc1N1CCC[C@H](C(=O)N2CCOCC2)C1 301189187 QSZJJZSCOWFHSK-LBPRGKRZSA-N 301.350 0.423 30 40 DCEB CC(C)(O)[C@@H]1C[C@]23O[C@@H]2[C@@H]2OC(C)(C)[C@H](O)C[C@]24O[C@@H]4[C@H]3O1 1772591337 UKJNXUQZWNVCLW-JRUDXYQGSA-N 312.362 0.132 30 40 DCEB CS(=O)(=O)N1CCC(NC(=O)c2ccc(C#N)cc2)CC1 40057831 XFWTVGMEEFAPHO-UHFFFAOYSA-N 307.375 0.712 30 40 DCEB C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H]2CCOC2=O)cc1 32868705 OJHGBDMABACIFO-LBPRGKRZSA-N 323.326 0.070 30 40 DCEB O=C(O)C[C@H]1S/C(=N\N=C\c2ccc(O)c(O)c2)NC1=O 3091019 VKHLBDUNCWBOEQ-ACJFOYDFSA-N 309.303 0.494 30 40 DCEB N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccc(O)cc1 4141966 IVQIIKPRSLUNNF-ZNMIVQPWSA-O 308.317 0.801 30 40 DCEB C=C1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)COC(C)=O)[C@H]2C(=C)[C@@H](O)C[C@@H]12 5496449 XIVYFPUTCCJWCJ-UDSOWZMRSA-N 322.357 0.725 30 40 DCEB biogenic,in-vitro C[C@@H]1C(=O)N(CCS(=O)(=O)c2cccc(C#N)c2)C(=O)[C@@H]1C 128690597 CLVSXLAJFJZTDH-PHIMTYICSA-N 320.370 0.973 30 40 DCEB C[C@H]1CCCN(C(=O)CCn2cc(C#N)c(O)nc2=O)CC1 585140568 HFFNNWJSWDOEKM-NSHDSACASA-N 304.350 0.859 30 40 DCEB CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCN(CC#N)C1 57921165 MGEUGVZSUCERHU-GFCCVEGCSA-N 310.398 0.863 30 40 DCEB CC(C)c1noc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n1 29750764 AHUCNYQHUHLOQL-UHFFFAOYSA-N 301.306 0.771 30 40 DCEB C=C(C)CNC(=S)NNc1ccc(S(N)(=O)=O)cn1 44911663 GWWJXDWKGNAVIL-UHFFFAOYSA-N 301.397 0.096 30 40 DCEB N#Cc1cc([N+](=O)[O-])cn(CC(=O)NCc2ccco2)c1=O 7534504 DZGPGHJXELDWCB-UHFFFAOYSA-N 302.246 0.538 30 40 DCEB CCOC(=O)C(C(C)=O)=C1S[C@H]2CS(=O)(=O)C[C@@H]2S1 3167224 VWGSDBZZSMXQEZ-YUMQZZPRSA-N 322.429 0.996 30 40 DCEB N#Cc1ccc(OC[C@@H](O)CN2C(=O)[C@@H]3CCCN3C2=O)cc1 12993302 WSDUIMIROOUZSX-JSGCOSHPSA-N 315.329 0.725 30 40 DCEB COCCN1CCN(CC(=O)NC2(C#N)CCCC2)C[C@H]1C 69818950 RCWHZKSDTGCVIX-CQSZACIVSA-N 308.426 0.591 30 40 DCEB O=C(O)C[C@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O 16430338 AOCLKLOOJJFEKK-YDACCABYSA-N 312.263 0.584 30 40 DCEB CCNS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 202752563 PQHDAAZQIMYBQP-UHFFFAOYSA-N 312.200 0.679 30 40 DCEB CCNC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)CC#N)cc1 12569452 LRXQKRRQNZIOJS-JTQLQIEISA-N 302.334 0.793 30 40 DCEB C=CCn1c(=O)ccn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O 5541447 HGLPMBDVMXOGKQ-ZHACJKMWSA-N 322.317 0.163 30 40 DCEB N#Cc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1 23624120 MKGRSWWZXXKPQL-LDADJPATSA-N 317.418 0.688 30 40 DCEB C#CC[C@H](NS(=O)(=O)c1c(F)cccc1Cl)C(N)=O 97147219 BRVLGJLSLHYVDL-VIFPVBQESA-N 304.730 0.635 30 40 DCEB CCc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2Cl)n1N 408720508 RZIDKYNGDRPFDG-MKMNVTDBSA-N 309.717 1.562 30 40 DCEB CC(C)(CNC(=O)c1ccc(C#N)cn1)N1CCS(=O)CC1 71907630 AUIKEZIWUWGGFA-UHFFFAOYSA-N 320.418 0.526 30 40 DCEB Cc1c(CN[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc(C#N)n1C 72300548 KWSQQCGQGZLTAW-XHDPSFHLSA-N 324.450 0.965 30 40 DCEB N/C(=N\C[C@@H]([C@H]1CCOC1)N1CCOCC1)N1CCCCCC1 97228074 DSIMLBBLADDTLS-HOTGVXAUSA-N 324.469 0.914 30 40 DCEB N#CC12C3[C@@H]4C5[C@H]3[C@H]1C([C@H]42)n1c(=O)n(-c2ccccc2)c(=O)n15 100759011 DLFHPYYYIIHRHQ-IIANJYCLSA-N 304.309 0.542 30 40 DCEB Cn1c(NCCN2CCCCCC2)c(C#N)c(=O)n(C)c1=O 25570823 RMPCYMALGQKEOU-UHFFFAOYSA-N 305.382 0.244 30 40 DCEB COC(=O)[C@@]1(OC)C(=O)NC2=C1C(=O)c1ccccc1C2=O 5759432 VKARWXDTIFSWGU-HNNXBMFYSA-N 301.254 0.008 30 40 DCEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccccc1F 19972732 NZJUUBSQSMDDSE-CQSZACIVSA-N 322.336 0.692 30 40 DCEB Cc1ccc(C#N)c(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1 2086884568 LNOMMSOSBSMZSX-CQSZACIVSA-N 316.361 0.326 30 40 DCEB CNC(=S)N/N=C(\C=N\NC(=S)NC)c1ccccc1 104116890 UACHDAVEYRZWQF-FAYHMPLTSA-N 308.436 0.564 30 40 DCEB C=CCn1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2)n1 10149026 ZVQAXKDSFIRNKJ-UHFFFAOYSA-N 304.266 0.785 30 40 DCEB Cc1cc([C@@]2(C)NC(=O)N(CC(=O)NCCC#N)C2=O)c(C)o1 58227009 AMUYAWDJJRYDES-OAHLLOKOSA-N 318.333 0.693 30 40 DCEB C#CCNC(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 95424198 XUCRGRSJGPIVNO-UHFFFAOYSA-N 324.388 0.672 30 40 DCEB CC(C)OC[C@H](O)CN1CCN(c2ncccc2C#N)CC1 71280223 BTJFEJXQHNPXNA-OAHLLOKOSA-N 304.394 0.861 30 40 DCEB COc1ccc(NC(=O)C/C(C)=N/N=C(N)N)c([N+](=O)[O-])c1 16957812 JEPVFSULDWLVIM-FRKPEAEDSA-N 308.298 0.581 30 40 DCEB CN(C)CCN1C[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]2C1=O 1565546305 YWCDVVMZZLICGN-KGLIPLIRSA-N 318.421 0.549 30 40 DCEB CCOCCN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)C[C@@H]1C 106776907 UJQMQQZEGSSWRO-WMLDXEAASA-N 322.453 0.837 30 40 DCEB CCOC(=O)c1cc(C#N)c(C)nc1N1CCN(CCO)CC1 19851106 MOCNLMVNRBGPKW-UHFFFAOYSA-N 318.377 0.553 30 40 DCEB CC[C@H]1CN(CC(=O)NC2(C#N)CCCC2)CCN1CCOC 69872491 MROAKKQMXNDLGK-HNNXBMFYSA-N 322.453 0.982 30 40 DCEB N#CCC(=O)NCc1nnc2n1CCN(Cc1nccs1)C2 96058932 NYICQJMVMBHFPD-UHFFFAOYSA-N 317.378 0.280 30 40 DCEB N#Cc1cccc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)c1 1889119571 HTKHNTOUGPZHJB-INIZCTEOSA-N 315.373 0.618 30 40 DCEB CCOC(=O)C[n+]1c(N)sc2cc(S(C)(=O)=O)ccc21 85436300 ZCLYQQFUALCQAB-UHFFFAOYSA-O 315.396 0.738 30 40 DCEB N=C(N)N/N=C\c1ccc(O)c(I)c1 98087433 IPBFJFDUCSGGFG-QCDXTXTGSA-N 304.091 0.814 30 40 DCEB N#CC(C#N)=c1c2nsnc2c(=C(C#N)C#N)c2nsnc12 1616942 WWJXWOZMFLRPQR-UHFFFAOYSA-N 320.322 0.092 30 40 DCEB CN(Cc1cc(C#N)ccc1F)C(=O)CN1CC[C@@H](C(N)=O)C1 52962174 YZWPQNDUFKSIFT-GFCCVEGCSA-N 318.352 0.463 30 40 DCEB C/C(=N\NC(N)=S)[C@]1(C)C[C@@]2(CC(C)(C)OC2=O)C(=O)O1 4497897 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0.816 30 40 DCEB C[C@H](O)CN1CCN(C(=O)[C@H](C)Oc2ccccc2C#N)CC1 71871202 NSCYMINTVGOSLA-KBPBESRZSA-N 317.389 0.851 30 40 DCEB C=C(C)CS(=O)(=O)NCc1ccnc(N2CCN(C)CC2)c1 280649084 VVAKIENVXRZBDY-UHFFFAOYSA-N 324.450 0.829 30 40 DCEB N#Cc1ccnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)c1 1889101410 RWOIBVLUTOJCQM-CYBMUJFWSA-N 302.334 0.017 30 40 DCEB Cn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 5322897 MGJXHNKGBMVNQS-FRKPEAEDSA-N 316.296 0.545 30 40 DCEB C=CCNC(=O)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 6881828 XETQBKDLBYQQRJ-UHFFFAOYSA-N 308.338 0.253 30 40 DCEB C[C@](C#N)(NC(=O)CN1CCO[C@H](Cn2cccn2)C1)C1CC1 69375713 WTNVKJFWYZOJMK-GOEBONIOSA-N 317.393 0.392 30 40 DCEB C#CC[C@@H](NS(=O)(=O)c1cccc(C)c1Cl)C(N)=O 95986782 CTXWABVHYDLBSA-SECBINFHSA-N 300.767 0.804 30 40 DCEB N#Cc1nccnc1O[C@H]1CCN(C(=O)Cc2cccnc2)C1 225802229 ITCVAXLKLFHAPY-ZDUSSCGKSA-N 309.329 0.966 30 40 DCEB O=C1CC[C@@H](C(=O)NCC#CCOc2ccc3c(c2)OCO3)N1 90730649 WKVZFTNDTMIEDT-LBPRGKRZSA-N 316.313 0.192 30 40 DCEB 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40 DCEB CC(C)(C)c1noc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n1 44910912 GYMUMMAOAAIOLM-UHFFFAOYSA-N 315.333 0.945 30 40 DCEB CCO[C@@H]1C[C@H](N(C)c2c(C#N)c(=O)n(C)c(=O)n2C)C1(C)C 72293821 YOHRSUNTCKQDFI-NWDGAFQWSA-N 320.393 0.595 30 40 DCEB COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCO)ccc1O 81993 NNPCFKJMDIGADR-CYBMUJFWSA-N 307.302 0.678 30 40 DCEB COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCO)c(OC)c1 81616 BVRGBANQXXGHTI-AWEZNQCLSA-N 321.329 0.981 30 40 DCEB biogenic COCCNC(=O)[C@H](C#N)Cc1ccc2c(c1)n(C)c(=O)n2C 61720362 NHTMKCUJVXACQF-LBPRGKRZSA-N 316.361 0.322 30 40 DCEB COc1cc2nc(Cn3cnc(C#N)n3)[nH]c(=O)c2cc1OC 21914327 QLFRJLAUIDBJCH-UHFFFAOYSA-N 312.289 0.452 30 40 DCEB CC(=O)N1CCC(C/N=C(/O)NC[C@H]2CN(C)CCO2)CC1 329113020 RQRKMHMFRIGUEF-AWEZNQCLSA-N 312.414 0.079 30 40 DCEB CNC(=O)[C@H](CC(C)C)NC(=O)CN(C)c1ccc(C#N)cn1 62267960 RULXLYDGXJWREI-ZDUSSCGKSA-N 317.393 0.666 30 40 DCEB C=CCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O 33358898 OMBCPFYQIULSGV-SJJUBHFPSA-N 308.330 0.750 30 40 DCEB C#CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCOCC1 226278315 MMXXTWXVDABTIZ-UHFFFAOYSA-N 312.329 0.894 30 40 DCEB Cn1cc(C#N)cc1C(=O)N1CCN(C(=O)c2ccncc2)CC1 152898954 OSQQMLIOHIXOHO-UHFFFAOYSA-N 323.356 0.890 30 40 DCEB N#Cc1cn([C@@H](Cc2ccc(O)cc2)C(=O)O)c(=O)nc1O 504131762 RBAAHZGGVLBHOJ-NSHDSACASA-N 301.258 0.395 30 40 DCEB N#Cc1cccc(S(=O)(=O)Nc2nc(O)c3[nH]cnc3n2)c1 28249514 VDFMBZNJQGHVCS-UHFFFAOYSA-N 316.302 0.731 30 40 DCEB C=CCN1C(=O)/C(=C\Nc2ccc(N)cc2)C(=O)NC1=S 6492922 TWEMZNBTPNYUQL-FLIBITNWSA-N 302.359 0.994 30 40 DCEB CCn1nncc1/C(O)=N/[C@H]1CCN(C(=O)c2ccccn2)C1 328914596 JAVQULFWWDXQBK-NSHDSACASA-N 314.349 0.912 30 40 DCEB N#Cc1cc(Br)ccc1N1CCN(C(=O)CO)CC1 96501553 QDMDRYBEVAOLMP-UHFFFAOYSA-N 324.178 0.962 30 40 DCEB COc1cccc(-c2nc(SCC(N)=O)[nH]c(=O)c2C#N)c1 16952502 LWQHMRAXSZFMEK-UHFFFAOYSA-N 316.342 0.895 30 40 DCEB CN1Cc2c(C(=O)NCC#N)ncn2-c2ccc(F)cc2C1=O 953067940 WDSAHMCZJOTUHI-UHFFFAOYSA-N 313.292 0.850 30 40 DCEB C[C@@H]1CCc2c(sc(NC(=O)C(=O)NCCO)c2C#N)C1 15083628 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C=CCN1C(=O)c2ccc(C(=O)N[C@H](C)C(=O)OC)cc2C1=O 9576634 HMUMLAXVZFJZCM-SECBINFHSA-N 316.313 0.760 30 40 DCEB CCc1nnc2n1CCN(CC(=O)N[C@](C)(C#N)C1CC1)C2 75131640 RROGUSRBUKRZPF-OAHLLOKOSA-N 302.382 0.465 30 40 DCEB C=CCCC(=O)N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1 71896367 JXVSHVZTSOUVMR-AWEZNQCLSA-N 309.410 0.344 30 40 DCEB Cn1c(N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)c(C#N)c(=O)n(C)c1=O 95400758 QRFOIMISNAUBOD-GDPRMGEGSA-N 304.350 0.181 30 40 DCEB C#CCNC(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1 8192631 NFPRCYMLRBOTPA-UHFFFAOYSA-N 308.359 0.307 30 40 DCEB O=C1c2ccccc2[C@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])C2 22145329 MCDCJCYYRVTPND-KGLIPLIRSA-N 321.289 0.068 30 40 DCEB Cn1c(C#N)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C 53264 JPILHSIAVOJLFM-UHFFFAOYSA-N 313.292 0.493 30 40 DCEB biogenic N#CCCNC(=O)c1ncn2c1CC[C@H](C(=O)NCC1CC1)C2 2055772373 CXBJSVDOGSRZSN-LBPRGKRZSA-N 315.377 0.615 30 40 DCEB CC/C(=N\c1ccccc1N)c1c(O)n(C)c(=O)n(C)c1=O 102443011 DFBQTDZXFFNDPX-LICLKQGHSA-N 302.334 0.903 30 40 DCEB CS(=O)(=O)CCN1CC[C@H](CNc2ccc(C#N)cn2)C1 65492337 VMSUQYJWYNPYMB-CYBMUJFWSA-N 308.407 0.732 30 40 DCEB CCS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc([N+](=O)[O-])cc1 96524678 CENNNYTZAOOVQD-PJSNMCHCSA-N 302.308 0.569 30 40 DCEB CS(=O)(=O)N1CCN(Cc2cn3ccccc3c2C#N)CC1 40486119 MDOCBVPZOVIJDK-UHFFFAOYSA-N 318.402 0.888 30 40 DCEB N#C[C@@]12[C@@H]3[C@H]4[C@H]5[C@@H]4[C@H]1n1c(=O)n(-c4ccccc4)c(=O)n1[C@H]5[C@H]32 104284432 QEPCQZQGDIKQOM-WZAYVLOOSA-N 304.309 0.542 30 40 DCEB C/C(=N\NC(N)=S)[C@]1(C)C[C@]2(CC(C)(C)OC2=O)C(=O)O1 4497899 YQINBAFGCQXUBM-GTDURTQESA-N 313.379 0.613 30 40 DCEB N#C[C@@H]1CN(S(=O)(=O)N2CCC[C@@H]2c2ccco2)CCO1 78880837 JXFXSWPCGTYKSL-VXGBXAGGSA-N 311.363 0.886 30 40 DCEB CS(=O)(=O)OCC1CCC(COS(C)(=O)=O)CC1 1720521 CNTVUGYMAHTWKS-UHFFFAOYSA-N 300.398 0.745 30 40 DCEB COc1cc2c(C#N)c(N3CCN(C)CC3)nc(N)c2c(N)n1 4949186 ZRIWFNVWTLGLEO-UHFFFAOYSA-N 313.365 0.426 30 40 DCEB N#Cc1ccc(CS(=O)(=O)/N=C(\O)CNC(=O)C2CC2)cc1 48508939 AUJYLGKLFVZWOU-UHFFFAOYSA-N 321.358 0.871 30 40 DCEB CN([C@H]1CCN(c2ccc(C#N)cn2)C1)S(=O)(=O)C1CC1 1888844229 FLNHJGWPHWNRFR-LBPRGKRZSA-N 306.391 0.956 30 40 DCEB Cc1ccc(C(=O)[C@H](C#N)C(=O)CN(C)S(C)(=O)=O)s1 102763772 GJVJQDMZUCWYMU-SECBINFHSA-N 314.388 0.840 30 40 DCEB Cc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)O)cc1 103584604 OPBYMOYJRJVMDW-NSHDSACASA-N 300.314 0.926 30 40 DCEB CC(=O)N1CCN(CC(=O)Nc2oc(C)c(C)c2C#N)CC1 35301167 ZJFXVMIEGXTSBL-UHFFFAOYSA-N 304.350 0.871 30 40 DCEB N#Cc1nc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)[nH]c1C#N 26275005 GEDJCLLNOBTKLV-UHFFFAOYSA-N 319.284 0.571 30 40 DCEB CC1(C)C(OS(C)(=O)=O)C(C)(C)C1OS(C)(=O)=O 1680064 QMPWZGOUYVTNTN-UHFFFAOYSA-N 300.398 0.742 30 40 DCEB CC#CC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1 282341936 AUMHLKXCPSJEAI-UHFFFAOYSA-N 300.767 0.758 30 40 DCEB Cc1oc(NC(=O)[C@@H](C)N2CCN(CCO)CC2)c(C#N)c1C 69741595 ZJBGZJXGGCBBBW-GFCCVEGCSA-N 320.393 0.705 30 40 DCEB CCCc1n[nH]c([C@H]2CN(CCn3cc(C#N)cn3)CCO2)n1 76049192 DJDVUWIFDZSXQE-CYBMUJFWSA-N 315.381 0.899 30 40 DCEB CC(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCCC1 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72287544 IKZOKAKNPZPNOC-UHFFFAOYSA-N 308.345 0.774 30 40 DCEB CC(C)S(=O)(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225490923 CEXBHWSYXNQKJI-LLVKDONJSA-N 310.379 0.930 30 40 DCEB CC(C)N(CC(N)=O)CC(=O)N(C)Cc1cc(C#N)ccc1F 51966631 YCZPRPQHYXVXNP-UHFFFAOYSA-N 320.368 0.851 30 40 DCEB N#Cc1ccnc(N2CCN(C(=O)NC[C@@H]3CCCO3)CC2)c1 42865540 HSDWBKYENXIXKO-AWEZNQCLSA-N 315.377 0.964 30 40 DCEB NS(=O)(=O)c1ccc(NN/C=C2/Cn3cccc3C2=O)cc1 72414130 DBARSHSHRIMWSO-NTMALXAHSA-N 318.358 0.832 30 40 DCEB Cc1ccc(C#N)c(N(C)C[C@H](O)CN2CCN(C)CC2)n1 195575285 GPYFVRMSIZFCGW-HNNXBMFYSA-N 303.410 0.306 30 40 DCEB C=CCNC(=O)C(=O)Nc1cccc(C(=O)c2nccn2C)c1 44902434 IYKJZLWYQSSWOO-UHFFFAOYSA-N 312.329 0.892 30 40 DCEB CC(=O)Nc1ccc(/C=N/c2c(N)n(C)c(=O)n(C)c2=O)cc1 17380927 HBWKUXTUNSUEQO-CAOOACKPSA-N 315.333 0.375 30 40 DCEB COC(=O)C1=C(C(C)=O)[C@@H](c2cccs2)n2nnnc2N1 6761296 AJHWRARJZXPWOX-SNVBAGLBSA-N 305.319 0.766 30 40 DCEB COc1ccc(/C=N/NS(C)(=O)=O)c(C(=O)O)c1OC 2771324 BWDSRNXEPWIOST-WUXMJOGZSA-N 302.308 0.285 30 40 DCEB CC[C@]1(C)NC(=O)N(/N=C/c2c(CO)cnc(C)c2O)C1=O 3528289 HMKFDSOFSIIRDE-FCDDLGMRSA-N 306.322 0.642 30 40 DCEB C#CCOc1ccccc1CN1CCN(C(=O)COC)CC1 95982469 QMVIYXYVNDFSOZ-UHFFFAOYSA-N 302.374 0.989 30 40 DCEB CC(=O)[C@H]1C[C@@]2(C)[C@@]3(CO)[C@H](C=C(C)C(=O)[C@@H]3O)O[C@@H]1[C@]21CO1 95864762 FDFUQQXMFSXXNZ-ICXNATFRSA-N 322.357 0.007 30 40 DCEB Cn1cnc2c(N3CCN(c4nccc(C#N)n4)CC3)ncnc21 1888890747 YOFOYOCKFKDCDC-UHFFFAOYSA-N 321.348 0.352 30 40 DCEB Cn1c(Nc2ccn(-c3ccccc3)n2)c(C#N)c(=O)n(C)c1=O 68426473 YPGAPXUBJYZVOB-UHFFFAOYSA-N 322.328 0.885 30 40 DCEB Cc1c(NC(=O)C[n+]2cccc(C(N)=O)c2)cccc1[N+](=O)[O-] 21323549 NBXWXYGAAPJFPZ-UHFFFAOYSA-O 315.309 0.928 30 40 DCEB CCOC(=O)[C@@H](CS)NC(=O)[C@H](C)n1cc([N+](=O)[O-])cn1 17053727 RZXUHVBNBRDOSW-IONNQARKSA-N 316.339 0.330 30 40 DCEB C#CCN(C(=O)[C@@H]1Cc2ccccc2O1)[C@@H]1CCS(=O)(=O)C1 72272598 XSAOWMHSHQZZRE-HIFRSBDPSA-N 319.382 0.639 30 40 DCEB COc1ccc(S(=O)(=O)O[C@H]2CCS(=O)(=O)C2)cc1 5350354 CXQMIWWOFRXINQ-JTQLQIEISA-N 306.361 0.588 30 40 DCEB COC(=O)[C@]12C[C@H]3C[C@@H](C[C@@](C(=O)OC)(C1)/C3=N/O)/C2=N\O 108424261 FBCFMRMHPBWWLZ-ZKSNEYNKSA-N 310.306 0.799 30 40 DCEB COc1ccc(C)cc1[C@H](O)Cn1c(=O)c(C#N)cn(C)c1=O 58105356 NGPKHYKMARYPHM-CYBMUJFWSA-N 315.329 0.469 30 40 DCEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cnccn2)C1 225483389 SWAMUESNRZGAMA-NSHDSACASA-N 310.317 0.822 30 40 DCEB C/C(O)=C1/C(=O)C(=O)N(CC(=O)O)[C@@H]1c1ccccc1[N+](=O)[O-] 101152768 XDRFFFNWRRBTMN-SEVUFMINSA-N 320.257 0.964 30 40 DCEB C=CCNC(=O)c1nnc2n(c1=O)CCN2c1ccc(F)cc1 12234207 CLOKKUDGIHVPCJ-UHFFFAOYSA-N 315.308 0.845 30 40 DCEB N#Cc1ccc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)cc1 1889119590 SGJDSZIAHWGOHG-INIZCTEOSA-N 315.373 0.618 30 40 DCEB C=CCNC(=O)[C@H](C)N1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 107058354 BRHVBKRJTGHGKH-OFQRWUPVSA-N 322.453 0.162 30 40 DCEB CC(=O)NC(=N/N=C1\C(=O)Nc2ccc(C)cc21)NC(C)=O 3597136 MRJZNSOGRQDLTQ-UHFFFAOYSA-N 301.306 0.279 30 40 DCEB C=CCN1CCO[C@H]2CCN(S(=O)(=O)C3CC3)CC[C@@H]21 2055746118 NLHXBOILIVJUIF-KBPBESRZSA-N 300.424 0.830 30 40 DCEB CN1[C@H]2CCC[C@H]1CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)C2 101342112 QRZMBTLRSROYJL-RYUDHWBXSA-N 317.393 0.383 30 40 DCEB CCOC(=O)Cc1cc2n(c(=O)c1C#N)CCC21OCCO1 1622861 FQVVPISPHQOPFC-UHFFFAOYSA-N 304.302 0.429 30 40 DCEB in-vitro Cn1ncc2c(N3CCN(c4cc(C#N)ccn4)CC3)ncnc21 24202515 BLJSEAFAQCCPST-UHFFFAOYSA-N 320.360 0.957 30 40 DCEB CC[C@](C)(CC(=O)OC)NCC(=O)N(CCC#N)CCC#N 79075197 OIWABJQFXJUACN-OAHLLOKOSA-N 308.382 0.964 30 40 DCEB CN(C)CCNC(=O)C1CCN(c2cccc(C#N)n2)CC1 195545963 YWRUKLROGLVVNO-UHFFFAOYSA-N 301.394 0.847 30 40 DCEB CC(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C#N)C(=O)N[C@@]1(C)O 4860768 HSELHAZEJJZANH-XFMPKHEZSA-N 317.301 0.862 30 40 DCEB C/C(=N/NC(N)=S)c1ccc(/C(C)=N\NC(N)=S)cc1 8656007 IFFLYNGBOLZAGJ-DUGOVBPYSA-N 308.436 0.801 30 40 DCEB in-vivo COc1ccc(/C=N/Nn2cncn2)cc1CN1CCOCC1 20258542 VQNMPGUBEOWMOT-RQZCQDPDSA-N 316.365 0.697 30 40 DCEB C=CCN(C(=O)c1ccc(C(=O)O)o1)[C@@H]1CCS(=O)(=O)C1 262109387 IHZIDTPTPZYJFH-SECBINFHSA-N 313.331 0.793 30 40 DCEB NC(N)=NS(=O)(=O)c1ccc(/N=N/c2ccc(=O)[nH]c2)cc1 16951605 UPVBKNIIAKQWMN-WUKNDPDISA-N 320.334 0.752 30 40 DCEB CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)NC2(CCCC2)C1=O 5292988 FXCOKHIDEZULTR-AWEZNQCLSA-N 306.366 0.905 30 40 DCEB C[C@@](C#N)(NC(=O)CN1CCn2c(nnc2C2CC2)C1)C1CC1 83862110 VIDMIKWCWSMFEZ-INIZCTEOSA-N 314.393 0.780 30 40 DCEB Cc1nn(C)c(N(C)CCCc2n[nH]c(N)c2C#N)c1[N+](=O)[O-] 79353660 ZIYZUYLOSGXLPY-UHFFFAOYSA-N 318.341 0.883 30 40 DCEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)O 218141431 WAZRPIAXAACCIR-OUCADQQQSA-N 323.326 0.910 30 40 DCEB N/C(=N\[N+](=O)[O-])NCCC[C@@H](NCc1ccccc1)C(=O)O 17022835 ATCQVZIDQQIBHT-LLVKDONJSA-N 309.326 0.106 30 40 DCEB C=CCN1CCO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@@H]2C1 1565545272 CMKYUMYCKBCCDR-LJIZCISZSA-N 306.406 0.614 30 40 DCEB N#Cc1c(F)cccc1N1CCC[C@@H](CNS(N)(=O)=O)C1 60371306 ZYCJXEYIYFIIJY-JTQLQIEISA-N 312.370 0.707 30 40 DCEB C#CCNC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1 8068856 HARNGFBLZVCTGV-UHFFFAOYSA-N 321.329 0.548 30 40 DCEB CS(=O)(=O)N1CCCN(C(=O)c2ccc(C#N)cc2)CC1 32906098 QNCKPYSPCAXEBV-UHFFFAOYSA-N 307.375 0.666 30 40 DCEB CCCCCCCCNC(=O)C(=O)NCCN1CCOCC1 408706994 HJOBOGXWSPNHJS-UHFFFAOYSA-N 313.442 0.912 30 40 DCEB O=C1NC(=O)C(=NNc2ccccc2C(F)(F)F)C(=O)N1 5583911 RBRXFAPCFAMLLS-UHFFFAOYSA-N 300.196 0.839 30 40 DCEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1CCCCCC1=O 5539410 ZSMPEUUMVOUMTM-INIZCTEOSA-N 323.393 0.987 30 40 DCEB N#Cc1c(NC(=O)CN2CC[C@H](C(N)=O)C2)sc2c1CCC2 71812671 UGCMBNBTAHTPDY-VIFPVBQESA-N 318.402 0.854 30 40 DCEB CC1(C)CC(=O)C2=C(C1)NC(=O)[C@H](CC(=O)Nn1cnnc1)C2 1857657218 TXDWWYUMGPTYRL-VIFPVBQESA-N 317.349 0.518 30 40 DCEB Cc1ccc(N/N=C(/C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 26966512 MYXGPXZIROHCMJ-XKORNODESA-N 320.374 0.590 30 40 DCEB N#Cc1cccc(NC(=O)CSc2nnc(O)[nH]c2=O)c1 13878668 WDQPEOQKRDQGFP-UHFFFAOYSA-N 303.303 0.473 30 40 DCEB C=CCN1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 5269823 DRTHRFADDDIKEI-WWRYOJEZSA-N 302.421 0.925 30 40 DCEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccnc2Cl)C1=O 5806572 HRFIEWDBKFWELY-UHFFFAOYSA-N 322.708 0.650 30 40 DCEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C#N)C(N)=O)cc1 96465753 IZRIVHNLCGXLOC-ATVHPVEESA-N 323.378 0.494 30 40 DCEB C=CCN1CCO[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@H]2C1 1565545270 CMKYUMYCKBCCDR-ARKGTOAJSA-N 306.406 0.614 30 40 DCEB CN(CC(=O)N(C)CCC#N)Cc1nc2ccccc2c(=O)[nH]1 24808832 KFDGVAFCPFMWGD-UHFFFAOYSA-N 313.361 0.727 30 40 DCEB CC[C@H]1CN(CC(=O)NC2(C#N)CCCC2)CCN1C[C@H](C)O 106906633 LBDNDFJBURZKIL-GJZGRUSLSA-N 322.453 0.716 30 40 DCEB CCCn1c(O)c(CN2CCN(C)CC2)c(C)c(C#N)c1=O 19690866 MNABSHHTHSCTJV-UHFFFAOYSA-N 304.394 0.891 30 40 DCEB Cc1nc2n(n1)C[C@H](NCC(=O)N[C@](C)(C#N)C1CC1)CC2 72268056 QYZHBNPPPCYHAU-IUODEOHRSA-N 302.382 0.299 30 40 DCEB C=C(Br)CN1CCN(CCS(C)(=O)=O)CC1 96483838 YPTRWTNUXJPAJT-UHFFFAOYSA-N 311.245 0.557 30 40 DCEB CCOC(=O)N1CCC(C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1 26274324 CJTJSXWLRLJUIK-UHFFFAOYSA-N 316.321 0.960 30 40 DCEB Cn1c(NCCc2ccccc2F)c(C#N)c(=O)n(C)c1=O 40480143 BULMEWKECZTPQO-UHFFFAOYSA-N 302.309 0.749 30 40 DCEB C=CCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1 6202954 JOIOZEQMIBZAQT-UHFFFAOYSA-N 312.391 0.926 30 40 DCEB Cn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C 5218587 TVPHKMOQOUDYNO-VIZOYTHASA-N 314.305 0.112 30 40 DCEB CCOc1cc(C=Nn2nnnc2N)cc([N+](=O)[O-])c1OCC 16688403 JCNBYXNAHLHIQM-UHFFFAOYSA-N 321.297 0.843 30 40 DCEB CS(=O)(=O)OC[C@H]1[C@H]2C=C[C@H](C2)[C@H]1COS(C)(=O)=O 1578787 APMIZYLSEZLHRJ-DTIDVZRVSA-N 310.393 0.377 30 40 DCEB C[C@@H](NS(=O)(=O)c1cccs1)C(=O)N(C)CCC#N 69518814 ALWVVGOYRWIXDT-SECBINFHSA-N 301.393 0.787 30 40 DCEB CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@@H]2N1C 96182547 GIXSZWGPMMVMHS-KFWWJZLASA-N 312.373 0.449 30 40 DCEB C=CCSCC(=O)N1CCC(N2CCC[C@@H]2C(N)=O)CC1 69666560 SNBACYAZQNWLCT-CYBMUJFWSA-N 311.451 0.846 30 40 DCEB N#Cc1nc2c(nc1C#N)-c1ccccc1/C2=N\NC(N)=S 17021207 PDVGGALNMYQMDY-UDWIEESQSA-N 305.326 0.786 30 40 DCEB C[C@@H]([C@@H](C)Nc1c(C#N)c(=O)n(C)c(=O)n1C)n1cccn1 69415371 LSSXBIRPFFVPRS-ZJUUUORDSA-N 302.338 0.214 30 40 DCEB Cc1cc(C)c2nc(N=C3NCN(CCO)CN3)nc(C)c2c1 20634436 QVLQQZRZFOWIBJ-UHFFFAOYSA-N 314.393 0.945 30 40 DCEB CS(=O)(=O)CCN1CC[C@H](CNc2ncccc2C#N)C1 65512525 YZJUNXNDKYZPEO-GFCCVEGCSA-N 308.407 0.732 30 40 DCEB C[C@@H](/N=C(/O)c1ccccn1)C(=O)N1CCS(=O)(=O)CC1 330610657 NRPZTXXVOXXXGG-SNVBAGLBSA-N 311.363 0.032 30 40 DCEB CC(C)[C@@](C)(C#N)NC(=O)Cn1c(-c2ncccn2)noc1=O 58295273 UAZHKLIEUTXPLE-CQSZACIVSA-N 316.321 0.348 30 40 DCEB COc1ccnc(N2CCCN(c3ccc(C#N)nn3)CC2)n1 2086903797 ATTKYMVGEJYIEV-UHFFFAOYSA-N 311.349 0.864 30 40 DCEB C=CCN1CCN(c2ccncc2S(=O)(=O)NCC)CC1 481473 HJNNKFNTRLUNJL-UHFFFAOYSA-N 310.423 0.688 30 40 DCEB O=C1[C@@H]2CCC[C@@H]1[C@H]1C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@H]2[C@@H]1[N+](=O)[O-] 104157270 ZAYMTRSHOFBWEG-MCQCMBFTSA-N 311.250 0.378 30 40 DCEB COc1ccc([C@@H]2/C(=C(/C)O)C(=O)C(=O)N2CCO)c(OC)c1 106309339 VLWZLTDZGZUDGC-KADHNRKRSA-N 321.329 0.981 30 40 DCEB CC(=O)C(C(=O)NC[C@H]1CCCO1)=C1SC(C(=O)O)S1 62716067 LHHUBAZTPVKARP-OJYJAAIMSA-N 317.388 0.973 30 40 DCEB Cc1cccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)O)c1 62716247 GPIGXXYXGFUROC-LLVKDONJSA-N 300.314 0.926 30 40 DCEB CN(C)S(=O)(=O)NCC#CCOc1ccc2c(c1)OCO2 90730987 WLSRDJCIQNFPSD-UHFFFAOYSA-N 312.347 0.194 30 40 DCEB CN(CCC#N)C(=O)CN1CCN(C[C@@H](O)C(C)(C)C)CC1 69669401 BYPOARLEJXCZHK-CQSZACIVSA-N 310.442 0.383 30 40 DCEB C[C@H]1C(=O)N(CCS(=O)(=O)c2cccc(C#N)c2)C(=O)[C@@H]1C 128691099 CLVSXLAJFJZTDH-GHMZBOCLSA-N 320.370 0.973 30 40 DCEB C#CCNC(=O)N1CCN(CC(=O)N(C)C2CCCCC2)CC1 71799232 YCYUUANZUMTYLO-UHFFFAOYSA-N 320.437 0.738 30 40 DCEB COc1ccccc1N1C[C@@H](C(=O)N(CC#N)CC#N)CC1=O 58201617 BETBNWFZKNYJQS-LBPRGKRZSA-N 312.329 0.924 30 40 DCEB COc1ccc(OC)c(N/N=C2\C(=O)N(C(N)=S)N=C2C)c1 16925824 GDJCHUQXOHLXAZ-WJDWOHSUSA-N 321.362 0.933 30 40 DCEB Cc1nc2c(C#N)cnn2c2c1CCN2CCN1CCOCC1 20218633 MHDHSLIMMCQVGU-UHFFFAOYSA-N 312.377 0.604 30 40 DCEB [O-][N+]1=C2CCC/C(=N/O)[C@]2(O)[C@@H]2CCCC[C@]21N1CCOCC1 104269490 RVDDMZVJRQNLED-YVKJBECWSA-N 323.393 0.915 30 40 DCEB C=CCNC(=O)NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 4287756 JQVPZUUFDHFZFV-UHFFFAOYSA-N 322.365 0.499 30 40 DCEB CC(=O)N1CCCN(c2ncnc3c2cnn3CCC#N)CC1 65534719 ISINNSHCMSCRPQ-UHFFFAOYSA-N 313.365 0.799 30 40 DCEB CCN(C[C@@H](C)C#N)C(=O)CN(C)c1ncnc2[nH]cnc12 95954728 WSBJAKQFDXOLCN-JTQLQIEISA-N 301.354 0.797 30 40 DCEB CC#CCNC(=O)N[C@@H](C)CN1CCN(c2ccccn2)CC1 96485877 AMGBSDVRZUUUDP-HNNXBMFYSA-N 315.421 0.915 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3cccc(C)n3)C[C@H]21 96246316 IJCDQPNOMRMYCL-ZIAGYGMSSA-N 301.346 0.628 30 40 DCEB N#Cc1cccc(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1 1889102317 IQAWABBRTGJGMN-ZDUSSCGKSA-N 302.334 0.017 30 40 DCEB CSCC[C@H](O)CNS(=O)(=O)c1ccc(C#N)cc1 1775967455 RXBPLUVBLWTTQU-NSHDSACASA-N 300.405 0.951 30 40 DCEB Cn1c(N[C@H]2CCOc3ccccc32)c(C#N)c(=O)n(C)c1=O 40486066 KRYSASDLNPDCEZ-LBPRGKRZSA-N 312.329 0.891 30 40 DCEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)[C@H](C)n1cccn1 69415370 LSSXBIRPFFVPRS-UWVGGRQHSA-N 302.338 0.214 30 40 DCEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)N[C@H](CC)CO 408709599 UVPFMWWKPWSVFR-LLVKDONJSA-N 319.361 0.428 30 40 DCEB CCOCCN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1 69652418 KADXTVMWUGOAKF-MRXNPFEDSA-N 308.426 0.449 30 40 DCEB COc1cc(O)c2c(c1O)C(=O)C1=C(CO[C@@](C)(O)C1)C2=O 5736268 YABASXUVOQODSH-OAHLLOKOSA-N 306.270 0.911 30 40 DCEB biogenic NC(=S)N/N=C1\NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1 16958332 JDTOAGDXWYIGER-WTKPLQERSA-N 322.371 0.723 30 40 DCEB C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)[C@@H](C)n1cccn1 69415368 LSSXBIRPFFVPRS-VHSXEESVSA-N 302.338 0.214 30 40 DCEB N#Cc1c[nH]c(C(=O)N[C@@H]2CCN(C(=O)c3ccccn3)C2)c1 89878921 WPXLEYRLPIWFMU-GFCCVEGCSA-N 309.329 0.926 30 40 DCEB CN1CCO[C@H](CNC[C@H](O)COc2ccc(C#N)cc2)C1 69652967 OKQQARFATKTXQN-GOEBONIOSA-N 305.378 0.218 30 40 DCEB C[C@@H]1CN(CCN/C(=N/C2CC2)N2CCOCC2)C[C@@H](C)O1 72283340 FZYQMFJLGSOLBU-ZIAGYGMSSA-N 310.442 0.536 30 40 DCEB CC[C@H](C)/N=C(/NCC(=O)N(C)C)N1CC[C@H](N2CCCC2)C1 195563341 CPOVYRORPKODBU-GJZGRUSLSA-N 323.485 0.989 30 40 DCEB C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 408974807 HBMKHTGEJGESHN-OMNBBPDLSA-N 310.309 0.754 30 40 DCEB CN(CCc1cnccn1)CC(=O)N(CCC#N)CCC#N 95458250 HWUMNFDIRUMCKG-UHFFFAOYSA-N 300.366 0.607 30 40 DCEB O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(O)c(O)c2)NC1=O 4413698 VKHLBDUNCWBOEQ-DHIBQTOVSA-N 309.303 0.494 30 40 DCEB CC(=O)C(C(=O)NC[C@@H]1CCCO1)=C1SC(C(=O)O)S1 62716066 LHHUBAZTPVKARP-KAJCPDDVSA-N 317.388 0.973 30 40 DCEB N#CC1(NC(=O)Cn2nnn(-c3cccs3)c2=O)CCCC1 10813992 PAIQCFBZHWYRAW-UHFFFAOYSA-N 318.362 0.443 30 40 DCEB CS(=O)(=O)CC[C@H]1NC(=O)N(Cc2ccc(C#N)cc2)C1=O 14184741 MPZSJKXLNOKDAH-GFCCVEGCSA-N 321.358 0.413 30 40 DCEB Cc1csc(=O)n1CC(=O)OCC(=O)NC1(C#N)CCCC1 6590659 TYRIVZYPYFLJKK-UHFFFAOYSA-N 323.374 0.714 30 40 DCEB COc1ccccc1CNC(=O)C[n+]1cccc(C(N)=O)c1 7739315 RYQPQCQEECEDQA-UHFFFAOYSA-O 300.338 0.398 30 40 DCEB Cc1nnc(N/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)n1N 408720766 ZCHUBTZODLALOR-VGOFMYFVSA-N 304.314 0.721 30 40 DCEB CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14880350 QFAPUKLCALRPLH-QRTUWBSPSA-N 306.399 0.554 30 40 DCEB CC(=O)N1C(=O)/C(=N\NC(=S)NN)c2cc(Cl)ccc21 261828300 KBCUTDZFLYOQBF-DHDCSXOGSA-N 311.754 0.275 30 40 DCEB COC(=O)C1=C(C(C)=O)[C@@H](c2cccnc2)n2nnnc2N1 6416832 OHWVVJUGUFFNFD-LLVKDONJSA-N 300.278 0.099 30 40 DCEB C[C@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)n1cncn1 27586263 JMGADCIRFKWKEB-GFCCVEGCSA-N 311.349 0.455 30 40 DCEB CS(=O)(=O)N1CC[C@@]2(C[C@H](Nc3cccc(C#N)n3)CO2)C1 96072707 XFPNPFDIXCGOAF-GXTWGEPZSA-N 322.390 0.558 30 40 DCEB N#Cc1cccc(OCCCCC(=O)NN2CC(=O)NC2=O)c1 71897822 GBEAAUYDDGMAIY-UHFFFAOYSA-N 316.317 0.690 30 40 DCEB CCOC(=O)COc1ccc(/C=N/n2nnnc2N)cc1OC 444581 IDZATVGGPIILEJ-VIZOYTHASA-N 320.309 0.088 30 40 DCEB O=C1c2ccccc2[C@]2([N+](=O)[O-])CN(CCO)C[C@]1([N+](=O)[O-])C2 100211174 MCDCJCYYRVTPND-ZIAGYGMSSA-N 321.289 0.068 30 40 DCEB CN([C@@H]1CCCN(c2nccnc2C#N)C1)S(=O)(=O)C1CC1 2086889393 RPEGBMKMBUHMFO-LLVKDONJSA-N 321.406 0.741 30 40 DCEB N#C[C@H](C(=O)[C@H]1CCCN(C(=O)C2CC2)C1)C(=O)N1CCCC1 100871120 PNKKOGTYMCPNAS-UONOGXRCSA-N 317.389 0.966 30 40 DCEB Cc1ccc(C#N)cc1S(=O)(=O)N(CC(=O)O)CC(=O)O 70430420 PZJNMHLGEYOAPO-UHFFFAOYSA-N 312.303 0.027 30 40 DCEB CN1CCN(C[C@H](O)CN(C)c2ccc(Cl)c(C#N)n2)CC1 79017030 NBJHDXIZAGEICU-GFCCVEGCSA-N 323.828 0.651 30 40 DCEB CCN=c1nc(N2CCN(c3ncccc3C#N)CC2)cc[nH]1 1888849735 ZHYHGNVYSSHPFI-UHFFFAOYSA-N 309.377 0.924 30 40 DCEB C[C@H](OC(=O)CCCNC(N)=O)C(=O)Nc1ccc(C#N)cc1 58392233 AXSVEWJNSDDSAX-JTQLQIEISA-N 318.333 0.877 30 40 DCEB N#C[C@H]1C(=O)N=C(N2CCN(C=O)CC2)NC12CCCCCC2 10385594 XUKYCDPWBKTXMW-ZDUSSCGKSA-N 317.393 0.479 30 40 DCEB C=CCOc1ccccc1CNCCNC(=O)c1nonc1N 2181806 BRZIDKLOZYHDKC-UHFFFAOYSA-N 317.349 0.736 30 40 DCEB CC(C)N(CCC#N)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 69440073 XQDGLPZIYDCASC-GFCCVEGCSA-N 301.412 0.809 30 40 DCEB C[C@H](C(=O)NC(N)=O)N1CC[C@H](CNc2ncccc2C#N)C1 65512280 ZGGGXVRVILUXEX-GHMZBOCLSA-N 316.365 0.270 30 40 DCEB CC(C)(C)NC(=O)CNC(=O)C(=O)Nc1ccc(F)c(C#N)c1 65623297 FSORSWDTMVEPDP-UHFFFAOYSA-N 320.324 0.667 30 40 DCEB COc1ccccc1OCC#CCNC(=O)[C@@H]1CC(=O)N(C)C1 90610410 HBOPOYGBIUSAMM-CYBMUJFWSA-N 316.357 0.672 30 40 DCEB C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)c1cc(C)n[nH]1)C2 96229578 LAGFJQOQJWVSDC-MRXNPFEDSA-N 317.393 0.263 30 40 DCEB Cc1oc(NC(=O)[C@H](C)N2CCNC(=O)CC2)c(C#N)c1C 65955278 IEVULMSTLWDZPI-JTQLQIEISA-N 304.350 0.917 30 40 DCEB C=CCNC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 113947488 BOGIEBVSBQQIEA-UHFFFAOYSA-N 315.370 0.741 30 40 DCEB N#Cc1ccc(N2CCO[C@H](C(=O)N3CCSCC3)C2)nc1 1888834364 RMUCRCOQNMVJDT-ZDUSSCGKSA-N 318.402 0.734 30 40 DCEB C=CCN1CCO[C@@H]2CN(C(=O)c3ccc(O)nn3)CC[C@@H]2C1 1565552146 LSTGOMNIDCYXRO-TZMCWYRMSA-N 318.377 0.531 30 40 DCEB O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C\c1ccc2c(c1)OCO2 102802763 SQWBCPZOMLACLW-VMKSGIHDSA-N 312.281 0.688 30 40 DCEB Cn1ncc2c(=O)n(CC(=O)Nc3sccc3C#N)cnc21 12909205 PQJSRTLIZHNASN-UHFFFAOYSA-N 314.330 0.702 30 40 DCEB Cn1cc([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)cn1 69626733 DZVMJNPFLAARNS-LBPRGKRZSA-N 314.349 0.031 30 40 DCEB C=CCOc1ccc(-c2nnn(CC(N)=O)n2)cc1OCC 16689023 LRAFAQYHMRVNDU-UHFFFAOYSA-N 303.322 0.789 30 40 DCEB CN1CCN(C[C@@H](O)CN(C)c2cccc(F)c2C#N)CC1 71893793 MHMZCVBGDACJTH-ZDUSSCGKSA-N 306.385 0.742 30 40 DCEB N#Cc1ccc(CN2CC[C@H](NC(=O)c3cc[nH]n3)C2=O)cc1 191071352 QOTPCUDFDDUHFX-AWEZNQCLSA-N 309.329 0.812 30 40 DCEB CN1CCN(CC#N)C(=O)C12CCN(Cc1ccoc1)CC2 96230109 HVHPUZYILLJZAB-UHFFFAOYSA-N 302.378 0.912 30 40 DCEB CN(C)/C(N)=N/CC1CCN(S(=O)(=O)c2ccccc2)CC1 170913324 IPRMDBOMPMAABT-UHFFFAOYSA-N 324.450 0.964 30 40 DCEB CN(C(=O)Cn1c(-c2ncccn2)noc1=O)C(C)(C)C#N 58289206 IJFFJFSNCMWYJN-UHFFFAOYSA-N 302.294 0.054 30 40 DCEB Cc1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(C#N)c1C 58304618 SGMKLPNQZRRYNR-AWEZNQCLSA-N 315.377 0.793 30 40 DCEB N#C[C@@H](C(N)=O)[C@H]1OC(=O)C(Br)=C1Br 368273 NWLPWVMEVDTUJH-DUZGATOHSA-N 323.928 0.538 30 40 DCEB Cc1cccc(N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)c1 14144495 ONYILTRNSQFKBU-UHFFFAOYSA-N 310.361 0.807 30 40 DCEB N#Cc1ncn(CC(=O)N(CCC(N)=O)Cc2ccccc2)n1 14144492 GHOXYHIADFNWQR-UHFFFAOYSA-N 312.333 0.054 30 40 DCEB Cc1ccc(C#N)cc1S(=O)(=O)NCCN1CCN(C)CC1 195574123 CKUCUIBUWACIPJ-UHFFFAOYSA-N 322.434 0.392 30 40 DCEB C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)C(C)(C)O)C2 96076969 AFBKJSPXMPXTAM-KRWDZBQOSA-N 323.437 0.467 30 40 DCEB C=CCNC(=O)CN1C(=O)N[C@@](C)(c2ccccc2F)C1=O 58296868 OEDXWZYJAIZBAZ-HNNXBMFYSA-N 305.309 0.895 30 40 DCEB Cc1nnc(/N=C(\O)CN(C)[C@H]2CCS(=O)(=O)C2)s1 40501021 IKTDCKVLHNILPJ-QMMMGPOBSA-N 304.397 0.553 30 40 DCEB CCCCCCCCS[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 3581061 CGVLVOOFCGWBCS-HPCHECBXSA-N 308.440 0.880 30 40 DCEB C=C[C@@H](/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C 31163661 FOWZPEXPOVXJSN-MOIFMYGASA-N 314.378 0.128 30 40 DCEB biogenic,in-vitro N=C(N/N=C/c1ccccn1)NS(=O)(=O)c1ccc(N)cc1 255189526 QKAFNYBENDWLOJ-RQZCQDPDSA-N 318.362 0.501 30 40 DCEB COC(=O)/C(=N\Nc1nnc(C)n1N)[C@@H](C#N)c1ccccc1 5722432 HJKFDIZUKKRJIA-YXQUIRMVSA-N 313.321 0.549 30 40 DCEB CNC(=S)N(C)CCc1cc2c(c(OC)c1/C=N/N)OCO2 491000 SNBSMWVYYMUOCP-REZTVBANSA-N 324.406 0.695 30 40 DCEB biogenic CS(=O)(=O)c1nc(C(=O)N(CC#N)C2CC2)c2ccccn12 58290221 BITNTYDNAYSTOM-UHFFFAOYSA-N 318.358 0.866 30 40 DCEB C=CCN(CC=C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 174892 QQRDSFFWEXWVPY-UHFFFAOYSA-N 309.391 0.947 30 40 DCEB N#CCN(CC#N)C(=O)CCN1CCC[C@@H]1Cn1cccn1 69774134 QUZYWGLDNMMNTF-CQSZACIVSA-N 300.366 0.613 30 40 DCEB C#Cc1cccc(NC(=O)CNC(=O)[C@@H](C)S(C)(=O)=O)c1 58014532 DASCYCTUAPTIJE-SNVBAGLBSA-N 308.359 0.156 30 40 DCEB C#CCNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 78428283 DAFCJTRJGBDYLA-LBPRGKRZSA-N 317.370 0.349 30 40 DCEB CN(CCC#N)C(=O)Cn1nnn(-c2ccccc2Cl)c1=O 43734909 VXNDDMWRBMNTDP-UHFFFAOYSA-N 320.740 0.454 30 40 DCEB CCCCN1C(=O)C(=O)N(CC(=O)N[C@@](C)(C#N)C2CC2)C1=O 48234325 LLTMKABBUZZWGN-HNNXBMFYSA-N 320.349 0.386 30 40 DCEB CNC(=O)NC(=O)CN1CC[C@H](CNc2ncccc2C#N)C1 65476399 FLDUEBKRCFPBEP-LLVKDONJSA-N 316.365 0.143 30 40 DCEB [O-][n+]1cc(/C=N/N=C/c2ccc(O)c(O)c2)[n+]([O-])c2ccccc21 43761140 PVXYXNDDNXOUTG-YPOGWSRFSA-N 324.296 0.971 30 40 DCEB C=CCNS(=O)(=O)c1ccc(OCC(=O)NC)c(F)c1 226686696 PNZAAUITGGJJTE-UHFFFAOYSA-N 302.327 0.415 30 40 DCEB Cc1c(C)[n+]([O-])c2cc(/C=N/N3CCOC3=O)ccc2[n+]1[O-] 2025061 KVBFWBDOBPFGKR-OVCLIPMQSA-N 302.290 0.510 30 40 DCEB COC(=O)[C@@]1(CC(=O)C(C)(C)C)NC(=S)NC(=O)[C@@H]1C#N 5713533 UDYJSHVPJGVVTP-CPFSXVBKSA-N 311.363 0.048 30 40 DCEB N#Cc1ccnc(N2CCN(C(=O)NC[C@H]3CCOC3)CC2)c1 47067020 APZHZUAZIPBTRH-CQSZACIVSA-N 315.377 0.821 30 40 DCEB N#Cc1cccc(OCCN2CCO[C@@H](Cn3cncn3)C2)c1 70018022 YGICEFICCLACTD-MRXNPFEDSA-N 313.361 0.930 30 40 DCEB CC(C)C(=O)N1CCCN([C@H](C)C(=O)N(C)CCC#N)CC1 72291824 QWIJNMGMTKDWRH-CQSZACIVSA-N 308.426 0.937 30 40 DCEB N#Cc1nc(NC(=O)CCNC(=O)c2ccccc2)[nH]c1C#N 12544340 CCRTZOAQRCRMCU-UHFFFAOYSA-N 308.301 0.912 30 40 DCEB Cn1cc([C@@H]2CN(S(=O)(=O)CC3(C#N)CC3)CCO2)cn1 97144547 IMGBESGVEKIKIT-LBPRGKRZSA-N 310.379 0.427 30 40 DCEB CN1CCN(c2oc(CCN3CCOCC3)nc2C#N)CC1 36625727 ZLXPMJJUJSLTOV-UHFFFAOYSA-N 305.382 0.173 30 40 DCEB NC(=S)N/N=C1/C[C@@H]2[C@@H]3C[C@H]4[C@H](/C(=N\NC(N)=S)C[C@H]24)[C@@H]13 230072435 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316.339 0.657 30 40 DCEB Cn1cc(C#N)c(=O)n(Cc2ncn(-c3ccccc3)n2)c1=O 95983253 DQEUDKFBQVXPJD-UHFFFAOYSA-N 308.301 0.048 30 40 DCEB CC/N=C(/NCCN1CCC(OC)CC1)NCc1cnn(C)c1 95974957 VAHBPOXJKVXCAK-UHFFFAOYSA-N 322.457 0.586 30 40 DCEB N/C(=N\C[C@@H]([C@@H]1CCOC1)N1CCOCC1)NCC1CCC1 104160867 AGVCESPRSHXHJD-CABCVRRESA-N 310.442 0.428 30 40 DCEB N#Cc1cn(C2CC2)c(=O)n(Cc2cn3ccccc3n2)c1=O 65519208 NVOIPAYWVJMOMG-UHFFFAOYSA-N 307.313 0.913 30 40 DCEB C#CCNC(=O)CN(CC(=O)NCC#C)c1ccc(OC)cc1 32830943 YLWDFZIHAQDRRR-UHFFFAOYSA-N 313.357 0.000 30 40 DCEB CN1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1 408582988 QLFXTFRKPIYFTI-UHFFFAOYSA-N 320.418 0.878 30 40 DCEB CC(=O)N/C(=C\c1ccccc1)C(=O)N1CCN(CC#N)CC1 96443693 AQCAGZITGAHOJU-SSZFMOIBSA-N 312.373 0.831 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3ccc(C)nc3)C[C@H]21 96081588 XZRYCQWAGKTGFO-ZIAGYGMSSA-N 301.346 0.628 30 40 DCEB N#Cc1ccnc(N2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)n1 1888853291 RKMMHGHVWPYBMB-OKILXGFUSA-N 319.324 0.974 30 40 DCEB 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30 40 DCEB CC1(C)CNC(=O)[C@@H]1NS(=O)(=O)Cc1ccc(C#N)cc1 585094172 LKGUSRWERSDPQM-LBPRGKRZSA-N 307.375 0.502 30 40 DCEB N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCOCC1 256048009 QCIFTQDKYOWESQ-UHFFFAOYSA-N 300.278 0.884 30 40 DCEB O=C(O)C[C@H]1S/C(=N\N=C\c2ccc3c(c2)OCO3)NC1=O 2284635 XXOQUKWFUJCYFV-UAYPQDMZSA-N 321.314 0.812 30 40 DCEB C=CCN1C(=O)NC(=O)/C(=C(/C)NCCCn2ccnc2)C1=O 20328286 PWAYHVCJPCNFCU-VAWYXSNFSA-N 317.349 0.401 30 40 DCEB CC[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCCC1 42110480 PDFBCAZKBIFGHU-LLVKDONJSA-N 305.382 0.242 30 40 DCEB C=CCN/C(N)=N\Cc1ccccc1N1CCC[C@@H](C(N)=O)C1 75127945 VJJXEMVZFLRBIV-CQSZACIVSA-N 315.421 0.979 30 40 DCEB CCNC(=O)[C@@H](C)NC(=O)C(=O)Nc1ccc(F)c(C#N)c1 69536719 UOZKBDVNAWKASG-MRVPVSSYSA-N 306.297 0.277 30 40 DCEB CCN=c1nc(N2CCN(c3ccc(C#N)cn3)CC2)cc[nH]1 1888849722 VHGXMIIQBOIPKM-UHFFFAOYSA-N 309.377 0.924 30 40 DCEB COC(=O)[C@@H](NC=O)[C@](O)(C#Cc1ccccc1)C(F)(F)F 3078173 LXTBNYNTVFDQNY-DGCLKSJQSA-N 315.247 0.619 30 40 DCEB 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O=C(NCC#CCN1CCc2ccccc2C1)c1ccc(O)nn1 75164980 WFWLORKIOGQUJV-UHFFFAOYSA-N 322.368 0.974 30 40 DCEB Cc1ccc(N/N=C2\NC(CO)(CO)COC2=O)cc1Cl 3177194 VPYABFXYLGLJHV-UHFFFAOYSA-N 313.741 0.244 30 40 DCEB COCCN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 31296203 BFZCGQJGIJVURH-UHFFFAOYSA-N 309.391 0.511 30 40 DCEB C=CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCN(C)CC3 19590761 CJVVZDCSMPZLQT-UHFFFAOYSA-N 312.373 0.800 30 40 DCEB C=CCCO[C@@H](C)C(=O)N(CCOC)[C@H]1CCS(=O)(=O)C1 83888375 NAPNAMDSZULNGK-STQMWFEESA-N 319.423 0.630 30 40 DCEB N#Cc1ccnc(N2CCC[C@H](C(=O)NCCN)C2)c1Cl 236243356 JBDHTYBHNNVKTI-NSHDSACASA-N 307.785 0.898 30 40 DCEB CC(C)[C@](C)(C#N)NC(=O)Cn1nnn(-c2cccs2)c1=O 10813320 FWZBXUFLQXEPSE-ZDUSSCGKSA-N 320.378 0.545 30 40 DCEB N#Cc1ncccc1N1CCO[C@H](C(=O)N2CCSCC2)C1 1888850082 JOIMOHGOUOLOTO-AWEZNQCLSA-N 318.402 0.734 30 40 DCEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccn1)OC 813472 ZELNEDXZGBHEEM-ZDUSSCGKSA-N 306.318 0.985 30 40 DCEB C=CCn1c(N2CCCC[C@@H]2C)nc2c1c(=O)[nH]c(=O)n2C 23989678 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COc1ccc(CC/N=C(/N)NC[C@@H](C)N2CCOCC2)cc1 78724167 XMOGTDUPPDBJDI-CQSZACIVSA-N 320.437 0.863 30 40 DCEB C#CCNC(=O)CNC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C 60267547 PKUGLOBKIKZECG-GFCCVEGCSA-N 323.393 0.642 30 40 DCEB C#CCCCC(=O)Nc1cccc(C(=O)NCC(=O)NC)c1 225722938 VJMNVLUSGGULNI-UHFFFAOYSA-N 301.346 0.904 30 40 DCEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO 225639712 VVGQXMRMJBJJBI-MGPQQGTHSA-N 309.343 0.818 30 40 DCEB CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccoc1)CC2 96050089 ZLKDNVVVPPCWEW-UHFFFAOYSA-N 316.361 0.552 30 40 DCEB C#CCNC(=O)CNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C 60267549 PKUGLOBKIKZECG-LBPRGKRZSA-N 323.393 0.642 30 40 DCEB Cn1ncc2c(N3CCN(C[C@@H](C#N)CCC#N)CC3)ncnc21 25307834 ATIOLEIKTWZPDA-CYBMUJFWSA-N 324.392 0.929 30 40 DCEB C[C@@]1(NS(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1 7304300 XKHWLBVUKMJXLM-GFCCVEGCSA-N 314.388 0.414 30 40 DCEB C[C@@H](NC[C@H]1CN(C)CCO1)C(=O)NC1(C#N)CCCCC1 72267939 JAHGDNZMYWSWLD-KGLIPLIRSA-N 308.426 0.638 30 40 DCEB 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311.309 0.165 30 40 DCEB COc1cc([N+](=O)[O-])cc(/C=N/Nc2[nH]c(=O)nnc2C)c1O 38818855 YVVMXDFXJFVZLJ-WLRTZDKTSA-N 320.265 0.542 30 40 DCEB CN(C)c1nccc(N2CCN(c3nccnc3C#N)CC2)n1 301353126 LHHLMQXJYYDJRB-UHFFFAOYSA-N 310.365 0.531 30 40 DCEB C[C@H]1CCCCN1[C@@H](C)CNc1c(C#N)c(=O)n(C)c(=O)n1C 52101646 YELMVMQQKIRPDN-RYUDHWBXSA-N 319.409 0.630 30 40 DCEB C#CCNC(=O)c1nccnc1C(=O)NCc1ccc(F)cc1 69454237 OSIHAIYULJQKHW-UHFFFAOYSA-N 312.304 0.909 30 40 DCEB Cn1c(NCCc2cn3ccccc3n2)c(C#N)c(=O)n(C)c1=O 12574301 AAQGSLTUDOJOPL-UHFFFAOYSA-N 324.344 0.258 30 40 DCEB COc1cc(/C=N/NC2=NC(=O)[C@H](CC(=O)O)S2)ccc1O 5906757 JDQHAKNYMPBAMS-XPWNQWCVSA-N 323.330 0.797 30 40 DCEB C#CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F 225402400 ZFCDVCGVAXFNMW-LSDHHAIUSA-N 317.364 0.827 30 40 DCEB biogenic,in-vitro COCCN1CCC[C@H](NS(=O)(=O)c2cccc(C#N)c2)C1 69738791 CDFJELLYRSHKMC-AWEZNQCLSA-N 323.418 0.947 30 40 DCEB COC[C@]1(C(N)=O)CCCN1C(=O)CNc1ccc(C#N)cc1 585140118 AWHCRUGZLPRQTH-INIZCTEOSA-N 316.361 0.463 30 40 DCEB COC(=O)COc1ccc(/C(O)=N/S(C)(=O)=O)cc1OC 48487372 IVOZNDPHLHLPFM-UHFFFAOYSA-N 317.319 0.511 30 40 DCEB C=CCN1CCN(C)C2(CCN(S(=O)(=O)CC)CC2)C1=O 96050073 BMXGIBHKQOYBCX-UHFFFAOYSA-N 315.439 0.131 30 40 DCEB O=C(O)[C@H](CS)N[C@H]1CC(=O)N(Cc2ccccc2)C1=O 104227764 DHQBCVKVMSAIOG-QWRGUYRKSA-N 308.359 0.287 30 40 DCEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(c2ncccn2)CC1 34886997 KYCFLVKRLACHLS-MRXNPFEDSA-N 316.409 0.653 30 40 DCEB N#Cc1cccnc1NC[C@@H]1CCN(c2ccc3nnnn3n2)C1 65475558 HTRUFDDKEGGBBZ-NSHDSACASA-N 321.348 0.724 30 40 DCEB C#CCNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 9366510 PRORGNDAXSPCCG-UHFFFAOYSA-N 312.416 0.898 30 40 DCEB CCNC(=S)N/N=C/c1ccc(OCC(N)=O)c(OC)c1 6296155 MENOGQYTBYCJJT-FRKPEAEDSA-N 310.379 0.377 30 40 DCEB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 41671694 XEGDRDDWVAJJRK-ZDUSSCGKSA-N 321.402 0.960 30 40 DCEB N#Cc1cccnc1N1CCCN(C(=O)c2ccc[nH]c2=O)CC1 55742248 SWAJXLARZOOLTK-UHFFFAOYSA-N 323.356 0.994 30 40 DCEB CNC(=S)N/N=C\C(=N/NC(=S)NC)c1ccccc1 104116886 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Cn1c(N2CCC(c3ccn[nH]3)CC2)c(C#N)c(=O)n(C)c1=O 58224088 LBTCPXFPCBWDPJ-UHFFFAOYSA-N 314.349 0.063 30 40 DCEB O=[N+]([O-])c1ccc(O)c(/C=N/C23CN4CN(CN(C4)C2)C3)c1 19324997 MBJVNSGPVKUYCI-SYZQJQIISA-N 303.322 0.277 30 40 DCEB CN1C(=O)[C@@](O)(C2=C3OCOC3=CC(=O)C2=O)c2ccccc21 5766473 SKPLEUZCJFLHNG-INIZCTEOSA-N 313.265 0.145 30 40 DCEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1cccc([N+](=O)[O-])c1 12413036 ZPEYKRSZWSEYPY-ZROIWOOFSA-N 306.307 0.824 30 40 DCEB N#Cc1ncn(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)n1 14144458 NDVZOWMLWJCNER-UHFFFAOYSA-N 310.317 0.681 30 40 DCEB CSCC[C@@H](O)CNS(=O)(=O)c1ccc(C#N)cc1 1775967454 RXBPLUVBLWTTQU-LLVKDONJSA-N 300.405 0.951 30 40 DCEB COC1(OC)C(NC(=O)c2ccccc2O)=CC(=O)[C@H]2O[C@@H]21 100224964 QEWNFXQPRKSOEB-OLZOCXBDSA-N 305.286 0.345 30 40 DCEB CC/N=C1/NN[C@@](C)(c2c(O)c3ccccc3n(CC)c2=O)N1 5414793 YAYOILHZMJESOU-INIZCTEOSA-N 315.377 0.973 30 40 DCEB COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OS(C)(=O)=O 71873604 KWATTYPFDNSSHG-SFYZADRCSA-N 311.356 0.417 30 40 DCEB N#C[C@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCN1C1CC1 95407961 TXZYVQKBDASCPL-NSHDSACASA-N 315.333 0.989 30 40 DCEB N#Cc1ncn(CC(=O)N2CCN(Cc3ccsc3)CC2)n1 53620712 TWEBQBFKLAZFKO-UHFFFAOYSA-N 316.390 0.556 30 40 DCEB C/C(=N/N=C1\NC(=O)[C@H](C(=O)O)S1)c1ccc2c(c1)OCO2 4694902 OPPMGWGWHCECHX-WRCICQQISA-N 321.314 0.812 30 40 DCEB CN(C)c1nc(-c2ccccc2)c(/C=N/NC(N)=S)c(=O)o1 365881 HUCLTXKBGNSPOL-LZYBPNLTSA-N 317.374 0.935 30 40 DCEB COC[C@H](C)N/C(N)=N/Cc1cccnc1N1CCN(C)CC1 71847263 XOVIJEGQZHLGFG-ZDUSSCGKSA-N 320.441 0.273 30 40 DCEB CN1C(=O)N(Cc2ccccc2F)C(=O)[C@H]2[C@@H]1N=C(C#N)N2C 221120200 MZZBHVBEJUXWGC-CHWSQXEVSA-N 315.308 0.782 30 40 DCEB COc1ccc(S(=O)(=O)N=C2NCN(C3CC3)CN2)cc1 40387094 JCDCJGIQNRCSKO-UHFFFAOYSA-N 310.379 0.312 30 40 DCEB N#Cc1ccnc(N2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C2)n1 1888853292 RKMMHGHVWPYBMB-ZIAGYGMSSA-N 319.324 0.974 30 40 DCEB COCCN1CCO[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]21 1565544329 IKOXJQNVDWOARG-KGLIPLIRSA-N 307.394 0.628 30 40 DCEB CC(=O)C1=C(O)C(=O)N(c2nnn(C)n2)[C@@H]1c1cccs1 104164 VFNMQXKQKVYKPT-SECBINFHSA-N 305.319 0.761 30 40 DCEB NC(=S)N/N=C1/C[C@H]2[C@@H]3C[C@H]4[C@H](/C(=N\NC(N)=S)C[C@H]24)[C@@H]13 104202520 PUNZRKKCLRCTIU-SJSCQPFJSA-N 322.463 0.287 30 40 DCEB NC(=S)N/N=C/c1cc(Br)ccc1OCCO 408719542 NPDIQQXYMYHGMG-AWNIVKPZSA-N 318.196 0.987 30 40 DCEB O=C(/C=N/OCC1(CO)COC1)Nc1ccc(F)cc1F 79094668 AFZCGSVNQSJPKY-AYSLTRBKSA-N 300.261 0.915 30 40 DCEB CNC(=NCCCN1CCN(Cc2ccccc2)CC1)NC 195529772 JTDFJTMVKKWDQP-UHFFFAOYSA-N 303.454 0.989 30 40 DCEB O=C1CC[C@H](C(=O)NCC#CCOc2ccc3c(c2)OCO3)N1 90730650 WKVZFTNDTMIEDT-GFCCVEGCSA-N 316.313 0.192 30 40 DCEB O=C(O)C[C@H]1S/C(=N\N=C\c2ccc(O)cc2O)NC1=O 2253518 PSRUAURPDQKEBF-ACJFOYDFSA-N 309.303 0.494 30 40 DCEB CCN(CC)c1nc(N(C#N)CC#N)nc(N2CCOCC2)n1 5016882 MTXHENJGACETHE-UHFFFAOYSA-N 316.369 0.365 30 40 DCEB C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)N(C)OC)c1 14183966 YITSOKBUKRLXJG-UHFFFAOYSA-N 314.363 0.793 30 40 DCEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCO 217437040 BKXROVGZDXMFDG-UHFFFAOYSA-N 300.336 0.253 30 40 DCEB C#CCNC(=O)CN1CCCN(C(=O)c2ccc(C)n2C)CC1 79049205 ILOSIBJXCPWPCS-UHFFFAOYSA-N 316.405 0.231 30 40 DCEB C=CCN1CCO[C@H]2CCN(S(=O)(=O)N(C)C)CC[C@@H]21 2055746084 ILIDHNHVESUZOT-STQMWFEESA-N 303.428 0.144 30 40 DCEB CN1CCC(=NNc2ncc(F)c(N3CCOCC3)n2)CC1 8091681 LTUMBKDMLLQQKO-UHFFFAOYSA-N 308.361 0.946 30 40 DCEB COCCS(=O)(=O)c1ccc(/C(O)=N/S(C)(=O)=O)cc1 71851853 RPMAYQVRIMMSME-UHFFFAOYSA-N 321.376 0.371 30 40 DCEB C[C@H]1CN(S(=O)(=O)CCNc2ncccc2C#N)C[C@H](C)O1 40520195 FHINTJMBFVTKRI-RYUDHWBXSA-N 324.406 0.804 30 40 DCEB C#CCN(C)Cc1nc(C2(O)CCN(C3COC3)CC2)cs1 225470187 YFZCFPNKDOGFFB-UHFFFAOYSA-N 321.446 0.890 30 40 DCEB biogenic,in-vitro Cc1csc(C2=C(N)N(CCCN3CCCC3=O)CC2=O)n1 13724597 IUNBAXQKKWPFIL-UHFFFAOYSA-N 320.418 0.976 30 40 DCEB C#CCN1CCC(C(=O)NCCNC(=O)c2cccs2)CC1 57174271 IQJHHMXFKZLSJV-UHFFFAOYSA-N 319.430 0.939 30 40 DCEB Nn1cnnc1N/N=C/c1ccc(-c2ccccc2C(=O)O)o1 408973999 UCOYSYBXXMZFAR-FRKPEAEDSA-N 312.289 1.396 30 40 DCEB C[C@@H](O)CN1CCN(CC(=O)NC2(C#N)CCCC2)C[C@H]1C 71864153 OOMIDUHPZOAMKK-ZIAGYGMSSA-N 308.426 0.326 30 40 DCEB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1)[C@H](C#N)C(=O)N2 9348717 WSCCIKZMWBLVJW-WDEREUQCSA-N 310.313 0.308 30 40 DCEB CCCCc1nc(Cn2c(=O)c(C#N)cn(CC)c2=O)no1 69519535 UIXPTHBCTQCFPR-UHFFFAOYSA-N 303.322 0.675 30 40 DCEB COC(=O)C1=C(C)N/C(=C\c2ccc(OCC(N)=O)cc2)C1=O 408995200 ATXUBSCMQZWJAK-GHXNOFRVSA-N 316.313 0.511 30 40 DCEB Cn1cncc1C(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1066039912 HUZDPDPDPBSRIG-OKILXGFUSA-N 322.372 0.895 30 40 DCEB CC[C@@]1(C)NC(=O)N(NC(=O)COc2ccc(C#N)cc2)C1=O 6586793 FORFSHJVKFLVNS-OAHLLOKOSA-N 316.317 0.689 30 40 DCEB Cn1c(NC[C@@H]2Cc3ccccc3O2)c(C#N)c(=O)n(C)c1=O 25569957 FXGDBRZFHTXJNM-NSHDSACASA-N 312.329 0.371 30 40 DCEB C[C@@]1(c2cccc(N3CCOC3=O)c2)NC(=O)N(CC#N)C1=O 58306607 BLXQEJRASZOLKR-HNNXBMFYSA-N 314.301 0.934 30 40 DCEB C=CCN(C(=O)c1ccc(C)[nH]c1=O)[C@@H]1CCS(=O)(=O)C1 75123014 JSJQPWNJOWMEQR-LLVKDONJSA-N 310.375 0.499 30 40 DCEB CS(=O)(=O)O[C@H]1[C@H]2C[C@@H]3[C@@H]4C[C@@H]2[C@@H]([C@H]4OS(C)(=O)=O)[C@@H]13 104952515 URPSAOJPGIYZCX-DRVRGURMSA-N 322.404 0.208 30 40 DCEB CC#CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)nc1 669385411 NHIRTQXKDDEHOS-UHFFFAOYSA-N 309.347 0.064 30 40 DCEB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1)[C@H](C#N)C(N)=N2 8570155 ZTEFRCDGDAERGD-QWRGUYRKSA-N 309.329 0.358 30 40 DCEB CCN(/N=C/c1ccc(OC)cc1)c1cc(=O)n(C)c(=O)[nH]1 4059860 KGYWIAREJCBBMN-MHWRWJLKSA-N 302.334 0.943 30 40 DCEB CN1C(=O)N(C/C(O)=N/c2ncn[nH]2)C(=O)C12CCCCC2 23142164 BWQZOZACHVTUQL-UHFFFAOYSA-N 306.326 0.990 30 40 DCEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CC2)CC1 8412442 FWBSZWSQXAHRPW-UHFFFAOYSA-N 319.386 0.801 30 40 DCEB C#CCN1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1 89946399 ZDHMMJPSBLEXRE-UHFFFAOYSA-N 318.402 0.450 30 40 DCEB Cn1c(NCc2ccc3c(c2)OCO3)c(C#N)c(=O)n(C)c1=O 40479999 IUVMPASTOKUKKI-UHFFFAOYSA-N 314.301 0.296 30 40 DCEB COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)cc([N+](=O)[O-])c1O 13638550 XXAVQJFXFMQFLB-WLRTZDKTSA-N 320.265 0.542 30 40 DCEB CCN1CCN(C[C@H](C)CNC(=O)c2c[nH]c(C#N)c2)CC1 181230432 POFUESYCPXEQLT-CYBMUJFWSA-N 303.410 0.890 30 40 DCEB N#Cc1ccccc1NC(=O)C[C@@H](C(=O)O)N1CCNCC1 22592971 KTMFXZWKWHNSNH-ZDUSSCGKSA-N 302.334 0.245 30 40 DCEB C#CCNC(=O)[C@@H](C)N1CCN(c2sccc2[N+](=O)[O-])CC1 95986657 DTYZNNQIHMBQLN-LLVKDONJSA-N 322.390 0.916 30 40 DCEB Cc1cc(/C(O)=N/CC2CCN(S(C)(=O)=O)CC2)cnn1 329842122 OWPOJZQMWUYYCP-UHFFFAOYSA-N 312.395 0.761 30 40 DCEB C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC 12647556 AIPIHSBYEVSQPC-UHFFFAOYSA-N 310.379 0.738 30 40 DCEB C=CCn1c(N2CCCC[C@H]2C)nc2c1c(=O)[nH]c(=O)n2C 23989677 QSNZWGFVZFVYNQ-SNVBAGLBSA-N 303.366 0.988 30 40 DCEB COc1ccc(CN2CCN(CC(=O)NCCC#N)CC2)cc1 25318202 UGXRVYGPFOFWIY-UHFFFAOYSA-N 316.405 0.843 30 40 DCEB N#Cc1ccc(OC[C@H](O)CN[C@H]2CCc3ncnn3C2)cc1 69950683 ZNSLUAZRCOEJAR-UONOGXRCSA-N 313.361 0.494 30 40 DCEB CCOC(=O)COc1c(/C=N/NC(N)=S)cccc1OC 5869707 GAGLZCFZMFWIAR-VIZOYTHASA-N 311.363 0.804 30 40 DCEB COc1cccc2c(C)nc(N=C3NCN(CCO)CN3)nc12 19330235 MIAXCRHNVZDXSI-UHFFFAOYSA-N 316.365 0.336 30 40 DCEB C#CCNC(=O)CN1CCCN(C(=O)c2cccnc2C)CC1 79049249 ZPGSBKVYXSHRNI-UHFFFAOYSA-N 314.389 0.287 30 40 DCEB COC(=O)[C@@]12C[C@H]3C[C@@H](C[C@@](C(=O)OC)(C1)/C3=N/O)/C2=N\O 225592999 FBCFMRMHPBWWLZ-LVZCGUEQSA-N 310.306 0.799 30 40 DCEB CC(=O)/N=C1/NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1 15229383 ZCCQJGKPJOYIMH-WDZFZDKYSA-N 319.342 0.657 30 40 DCEB CNC(=O)[C@@H](C#N)C(=O)/C=C/c1ccc(N2CCOCC2)cc1 101026488 HNALDKPBJLQXEV-SZTZYQKNSA-N 313.357 0.991 30 40 DCEB Cn1c(NCCc2cccc(F)c2)c(C#N)c(=O)n(C)c1=O 44893359 UDOOXHGGBUVHSI-UHFFFAOYSA-N 302.309 0.749 30 40 DCEB CCOc1ccc(/C=N/Nc2cc(=O)n(C)c(=O)n2C)cc1 5084780 DRUUUJCIBUMAFQ-MHWRWJLKSA-N 302.334 0.929 30 40 DCEB C=C(Br)CNC(=O)NCCN1CCCOCC1 187045354 XLMCSVVNRTWESI-UHFFFAOYSA-N 306.204 0.917 30 40 DCEB N#C[C@H]1CCC[C@@H]1NC(=O)Nc1cnc(N2CCNCC2)nc1 333262136 FBICMHMGBSWBQK-YPMHNXCESA-N 315.381 0.700 30 40 DCEB N#Cc1ccc(N2CCO[C@H](C(=O)N3CCOCC3)C2)cc1 2086860559 YBBNZWMRTMEMEX-HNNXBMFYSA-N 301.346 0.622 30 40 DCEB N#Cc1ccc(OCC(=O)N2CC[C@H](N3CCOCC3)C2)cc1 105569262 VXQGNXKZIDVDEB-HNNXBMFYSA-N 315.373 0.870 30 40 DCEB CC(C)C[C@@H](C#N)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 69706273 NDNKQIVTSJHGHR-RYUDHWBXSA-N 301.412 0.712 30 40 DCEB C=CCN1C(=O)NC(=O)/C(=C(/C)NCCN2CCCCC2)C1=O 532596 DHPJBWNDXCQFCR-OUKQBFOZSA-N 320.393 0.600 30 40 DCEB C=CCOC[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 5631270 HETZRKDPACLXIP-RRFJBIMHSA-N 304.390 0.831 30 40 DCEB CS(=O)(=O)CCN1CCN(c2cccc(F)c2C#N)CC1 44917867 SWRHATUNWBOXMB-UHFFFAOYSA-N 311.382 0.864 30 40 DCEB CS(=O)(=O)N1CC[C@]2(C[C@H](Nc3cccc(C#N)n3)CO2)C1 96072706 XFPNPFDIXCGOAF-JSGCOSHPSA-N 322.390 0.558 30 40 DCEB CC(C)(O)/C=C/[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@H](O)[C@@H]1O 1772591180 KPKVAUACKDHOFR-JETXNHJQSA-N 312.362 0.192 30 40 DCEB C=CCN1CCO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@H]2C1 1565545265 CMKYUMYCKBCCDR-AALSBFMBSA-N 306.406 0.614 30 40 DCEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCCCCC2)c1=O 40501978 VOEBQUVSRZHCGU-UHFFFAOYSA-N 316.361 0.619 30 40 DCEB N#Cc1ccsc1NC(=O)CN1C(=O)C(=O)N(C2CC2)C1=O 32829976 CQPZQLARNHDMJP-UHFFFAOYSA-N 318.314 0.511 30 40 DCEB CN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@H]4ON=C(c5ccc(C#N)cc5)[C@@H]34)[C@H]2C1=O 105635031 OZRAWQDORAFFRG-HFSUPIEXSA-N 323.308 0.289 30 40 DCEB C/N=C(/NC)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 58307516 XGBXEWNCUHPXEK-UHFFFAOYSA-N 310.423 0.766 30 40 DCEB CC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C#N)C(=O)N[C@@]1(C)O 4860769 HSELHAZEJJZANH-XPCVCDNBSA-N 317.301 0.862 30 40 DCEB C[C@@H](C(=O)N1CCN(c2ncccn2)CC1)N(C)C[C@@H](C)C#N 71824932 RLOAJJFKPOIFJT-KBPBESRZSA-N 316.409 0.605 30 40 DCEB NC(=O)NC(=O)C[C@@H]1S/C(=N/N=C2CCCCC2)NC1=O 16739635 JDJVTRGIJXKQJT-QMMMGPOBSA-N 311.367 0.479 30 40 DCEB CCN(CC)c1ccc(/C=N/n2nnnc2N)cc1[N+](=O)[O-] 5311852 DQINCBBONOCVSS-RIYZIHGNSA-N 304.314 0.892 30 40 DCEB CCN(CC)c1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1 6564561 IJVPZMSEKUMMDH-UHFFFAOYSA-N 319.390 0.832 30 40 DCEB COc1cc(C#N)ccc1OCC(=O)N[C@@H]1CC(=O)N(C)C1 69382042 LTLCDVHLXBWSNQ-LLVKDONJSA-N 303.318 0.293 30 40 DCEB CN(Cc1ncnn1C)S(=O)(=O)c1cccc(F)c1C#N 74980111 TVZRWXNDUFCKPJ-UHFFFAOYSA-N 309.326 0.647 30 40 DCEB N/C(=N\CCc1csc(N2CCCC2)n1)N1CCOCC1 225455468 VVGSZRDDJZYEPS-UHFFFAOYSA-N 309.439 0.933 30 40 DCEB N#Cc1ccc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)cn1 2086850123 FRDNCKGLEJXMRD-CQSZACIVSA-N 318.402 0.734 30 40 DCEB CCOC(=O)c1nc[nH]c1N/N=C(/C#N)C(=O)N1CCCCC1 4635227 BPHXNCFIICRHNC-ZDLGFXPLSA-N 318.337 0.890 30 40 DCEB CN(CC(=O)N[C@](C)(C#N)C1CC1)Cc1nnc(C2CC2)n1C 72305618 KXRCLCYIVGYTCT-MRXNPFEDSA-N 316.409 0.933 30 40 DCEB Cc1nnc(CN(C)[C@@H]2CCN(CC(=O)N(C)CCC#N)C2)o1 78891397 IAJBHGPZPVMMHB-CYBMUJFWSA-N 320.397 0.256 30 40 DCEB C/C(O)=C1/C(=O)C(=O)N(CC(=O)O)[C@H]1c1ccccc1[N+](=O)[O-] 101152764 XDRFFFNWRRBTMN-RDQDRAATSA-N 320.257 0.964 30 40 DCEB CN(CC(=O)N(C)C)Cc1nc2ccccc2c(=O)n1CC#N 12874073 HLHHHPJYIMCINY-UHFFFAOYSA-N 313.361 0.440 30 40 DCEB CC(=O)N(Cc1nnc(C2CC2)n1C)[C@@H]1CCN(CC#N)C1 89930377 LYSWONIXKGSADW-CYBMUJFWSA-N 302.382 0.639 30 40 DCEB C/N=C1\S[C@H](CC(=O)NCCCOC(C)C)C(=O)N1C 101144694 RTDSPZBRUBBPOB-YAWLZAOSSA-N 301.412 0.867 30 40 DCEB CC(C)(O)[C@@H]1C[C@]23O[C@@H]2[C@@H]2OC(C)(C)[C@H](O)C[C@]24O[C@H]4[C@@H]3O1 1772591338 UKJNXUQZWNVCLW-NBCOKLRDSA-N 312.362 0.132 30 40 DCEB N#Cc1nccnc1N1CCC[C@H](NS(=O)(=O)C2CC2)C1 1889108502 WUHQZOJGFJPMRO-JTQLQIEISA-N 307.379 0.399 30 40 DCEB CCOC(=O)C(=N/O)/C(C)=N/N=C(C)/C(=N\O)C(=O)OCC 103442459 JVCFWMWHPIUUKF-HPWFBKAGSA-N 314.298 0.610 30 40 DCEB Cc1csc(C2=C(N)N(CCCN3CCOCC3)CC2=O)n1 13692197 AHJPRJMAQJNMAD-UHFFFAOYSA-N 322.434 0.686 30 40 DCEB C[C@@H](C(=O)O)N(C)S(=O)(=O)Cc1cc(C#N)ccc1F 362240598 XQIQUCZWBUOVHD-QMMMGPOBSA-N 300.311 0.932 30 40 DCEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3ncn(C)n3)[C@H]2C1 1565555084 QWLCWLIMOYJGIJ-AVGNSLFASA-N 306.366 0.637 30 40 DCEB CNC(=O)NC(=O)[C@H](C)OC(=O)COc1ccccc1C#N 8142733 HRAXXHFDCZZLAB-VIFPVBQESA-N 305.290 0.324 30 40 DCEB CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 85590873 JDRSMPFHFNXQRB-GCSSGZNBSA-N 320.426 0.944 30 40 DCEB COc1cc(/C=N/Nc2nncn2N)cc([N+](=O)[O-])c1OC 16195305 RKUOQXONXNMUCH-WLRTZDKTSA-N 307.270 0.363 30 40 DCEB C#CCOc1ccc(CCNC(=O)[C@H]2CCC(=O)NC2)cc1 69454241 SJGUKHPJEGRJAI-AWEZNQCLSA-N 300.358 0.884 30 40 DCEB CNC(=O)NCC(=O)N1CCC(Oc2cccc(C#N)c2)CC1 90042348 HYKXCSQUJXNDIU-UHFFFAOYSA-N 316.361 0.857 30 40 DCEB C#CCNC(=O)c1ccc(=O)n(CC(=O)N2CCC(C)CC2)c1 68776087 ABDJFFLLEZWXAK-UHFFFAOYSA-N 315.373 0.470 30 40 DCEB N#CCCNC(=O)CN1CCN(c2ccc([N+](=O)[O-])nc2)CC1 26594541 DVOBTDCCYNQOSQ-UHFFFAOYSA-N 318.337 0.142 30 40 DCEB Cn1cc(C(=O)NCC#CCN2CCc3ccccc3C2)nn1 75165047 DFZMSNPFENBGMO-UHFFFAOYSA-N 309.373 0.607 30 40 DCEB N#Cc1ccc(F)cc1CN1CCCN(S(N)(=O)=O)CC1 95413166 KHYMEVJZYGGJIO-UHFFFAOYSA-N 312.370 0.409 30 40 DCEB N#CCC[C@@H](C(=O)O)C(=O)CN1C(=O)c2ccccc2C1=O 17430551 PQYFHQJOLIUTID-LLVKDONJSA-N 300.270 0.856 30 40 DCEB CCOCCN1CCN(CC(=O)NC2(C#N)CCCC2)C[C@@H]1C 69973118 WRXYWEBDDLPHIX-HNNXBMFYSA-N 322.453 0.982 30 40 DCEB N#Cc1nccnc1N1CC(S(=O)(=O)Nc2ccccc2)C1 96005015 XFULDDHDHFRJOW-UHFFFAOYSA-N 315.358 0.979 30 40 DCEB CN(C)S(=O)(=O)c1ccc(CO/N=C(/N)[C@H]2CCOC2)o1 75106469 HIFGESZIXLBJEB-VIFPVBQESA-N 317.367 0.355 30 40 DCEB CS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C#N)CC1 14111974 BJSNXSWWDAYCNO-UHFFFAOYSA-N 322.390 0.074 30 40 DCEB CN(CC1CN(c2cccc(C#N)n2)C1)S(=O)(=O)C1CC1 1888849775 JLUHDMHYGZMDSK-UHFFFAOYSA-N 306.391 0.813 30 40 DCEB C[C@H](CNS(=O)(=O)c1ccc(C#N)cc1)N1CCOCC1 24681725 DUJVUPPMYFOBMW-GFCCVEGCSA-N 309.391 0.557 30 40 DCEB COCCn1cnc2c1c(=O)n(CC#N)c(=O)n2CC(C)C 10579156 SZHCZDVNFXNMAW-UHFFFAOYSA-N 305.338 0.186 30 40 DCEB Cc1nnc2n1CCN(CC(=O)NC1(C#N)CCCCC1)C2 69510185 JQMQPFKICPJUAA-UHFFFAOYSA-N 302.382 0.745 30 40 DCEB Cc1ccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)c(=O)[nH]1 75121828 MWRVJKQWAOASLY-UHFFFAOYSA-N 323.356 0.912 30 40 DCEB CC1(C)OB(c2cnn(CC3CS(=O)(=O)C3)c2)OC1(C)C 606300560 PCUBDNMZWBHRTO-UHFFFAOYSA-N 312.200 0.227 30 40 DCEB CN(C)c1ccc(/C=N/N(C)c2cc(=O)n(C)c(=O)[nH]2)cc1 4042987 NOOLBQJDUXUEFK-MHWRWJLKSA-N 301.350 0.610 30 40 DCEB C[C@H](NC[C@@H]1CN(C)CCO1)C(=O)NC1(C#N)CCCCC1 72267936 JAHGDNZMYWSWLD-UONOGXRCSA-N 308.426 0.638 30 40 DCEB COc1cc(/C=N/n2nnnc2N)cc([N+](=O)[O-])c1OC(C)C 16575594 BXCACVNBDLGTJU-MKMNVTDBSA-N 321.297 0.842 30 40 DCEB C=CCOC(=O)CC(O)(CC(=O)OCC=C)C(=O)OCC=C 4803887 PLCFYBDYBCOLSP-UHFFFAOYSA-N 312.318 0.685 30 40 DCEB COC(=O)C1=C(C(C)=O)[C@H](c2cccnc2)n2nnnc2N1 6416834 OHWVVJUGUFFNFD-NSHDSACASA-N 300.278 0.099 30 40 DCEB C=CCNC(=O)CN1C[C@H]2[C@@H](C1)OCCN2Cc1ccccc1 95414101 BKZXNITWYLUNOY-DLBZAZTESA-N 315.417 0.874 30 40 DCEB CN(c1ccc(C#N)cn1)C1CN(c2ccc3nncn3n2)C1 585592914 YFHYOLCZUIWKNV-UHFFFAOYSA-N 306.333 0.716 30 40 DCEB N#Cc1cnn(C(=O)[C@H]2CN(Cc3ccccc3)CCO2)c1N 96421682 HQEKDKDKMDCFKT-CQSZACIVSA-N 311.345 0.878 30 40 DCEB C=CCNC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1 3263104 VYWNGMCIKVSVOC-UHFFFAOYSA-N 310.737 0.915 30 40 DCEB N#Cc1ccc(S(=O)(=O)NC2CN(C3CCOCC3)C2)cc1 1888876393 ZEDAUANWGZKQCB-UHFFFAOYSA-N 321.402 0.700 30 40 DCEB C=CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C 3289224 OBMFNHGYGJCRSM-UHFFFAOYSA-N 323.300 0.938 30 40 DCEB CN(C)C(=NC[C@H](c1cccnc1)N1CCOCC1)N(C)C 97212325 JHVKMDMTBVMQJB-OAHLLOKOSA-N 305.426 0.934 30 40 DCEB CN([C@H]1CCN(c2nccc(C#N)n2)C1)S(=O)(=O)C1CC1 1888849769 HYANAPBQYMYCGH-NSHDSACASA-N 307.379 0.351 30 40 DCEB C[C@@H](NC[C@H](O)Cn1cc(/C=N/O)c2ccccc21)C(=O)O 12249881 QMEZFEOMBBILAR-UJXYAPPVSA-N 305.334 0.873 30 40 DCEB Cc1nccn1C[C@H](C)CNc1c(C#N)c(=O)n(C)c(=O)n1C 48325097 HHVJMIMWGODUES-SNVBAGLBSA-N 316.365 0.209 30 40 DCEB C=CCNC(=O)CN1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 84714397 MFCRFUNHUVTJKP-ZBFHGGJFSA-N 322.453 0.163 30 40 DCEB Cc1nc(CN2CCN(c3nnc(C)c(C)c3C#N)CC2)n[nH]1 95460567 MVPSNZYVCNFRBZ-UHFFFAOYSA-N 312.381 0.714 30 40 DCEB C#CCOC[C@H](O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 504603017 FGWYSSQLUOTENV-QLFBSQMISA-N 302.374 0.278 30 40 DCEB biogenic C[C@@H](CN1CCC[C@@H](C)C1)NS(=O)(=O)N(C)CCC#N 195574168 OYRMBCHAKPKTDM-OLZOCXBDSA-N 302.444 0.787 30 40 DCEB Cc1n[nH]c([C@H]2CN(CC(=O)NC3(C#N)CCCC3)CCO2)n1 76049097 AAQZKQLREYAXCU-GFCCVEGCSA-N 318.381 0.439 30 40 DCEB Cc1cccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)O)c1 95920176 GPIGXXYXGFUROC-NSHDSACASA-N 300.314 0.926 30 40 DCEB Cc1nnc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)o1 42127056 JCQJAXMNGFTZPL-UHFFFAOYSA-N 315.333 0.804 30 40 DCEB CCN(C[C@H](C)C#N)C(=O)CN(C)c1ncnc2[nH]cnc12 95954729 WSBJAKQFDXOLCN-SNVBAGLBSA-N 301.354 0.797 30 40 DCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H](N)C1 75126061 NFMTZKKKMFINEQ-LBPRGKRZSA-N 302.378 0.746 30 40 DCEB C=CCN1C(=O)NC(=O)/C(=C\NCCN2CCCCC2)C1=O 2273963 BKBMVUWETXOJTB-VAWYXSNFSA-N 306.366 0.210 30 40 DCEB N#Cc1nccnc1N1CCC(NS(=O)(=O)C2CC2)CC1 1888866842 DZRWBAIBZPHVNT-UHFFFAOYSA-N 307.379 0.399 30 40 DCEB O=S1(=O)N=C(NCC/C(O)=N/c2ncn[nH]2)c2ccccc21 23141574 LLNXJWXJDGFYSZ-UHFFFAOYSA-N 320.334 0.522 30 40 DCEB CS(=O)(=O)c1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 26274190 JSFJNMMAPXYKAF-UHFFFAOYSA-N 315.314 0.809 30 40 DCEB COC[C@@]1(C(N)=O)CCCN1C(=O)CNc1ccc(C#N)cc1 585140119 AWHCRUGZLPRQTH-MRXNPFEDSA-N 316.361 0.463 30 40 DCEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)Cc2cccnc2)C1 225802203 ITCVAXLKLFHAPY-CYBMUJFWSA-N 309.329 0.966 30 40 DCEB NC(=S)N/N=C1C(=N/N=C(\N)S)\Sc2ccccc2\1 3158051 FSQUDOUNUZDENO-MFUUIURDSA-N 310.433 0.888 30 40 DCEB Cn1cnc2c(N3CCN(c4cccc(C#N)n4)CC3)ncnc21 612799657 HLCCGBLGXYLMRP-UHFFFAOYSA-N 320.360 0.957 30 40 DCEB C/N=C1\S[C@@H](CC(=O)NCCCOC(C)C)C(=O)N1C 101144696 RTDSPZBRUBBPOB-DZOVYVGFSA-N 301.412 0.867 30 40 DCEB C=C(C)CN(CC)C(=O)Cn1c(-c2ncccn2)noc1=O 60330831 ILAVFXBBXIQUCJ-UHFFFAOYSA-N 303.322 0.718 30 40 DCEB C[C@H]1CCCCN1[C@H](C)CNc1c(C#N)c(=O)n(C)c(=O)n1C 106826520 YELMVMQQKIRPDN-NWDGAFQWSA-N 319.409 0.630 30 40 DCEB CCOC(=O)N1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1 34886981 FRLWTYFQCCFFMZ-OAHLLOKOSA-N 308.382 0.569 30 40 DCEB CNS(=O)(=O)c1cccc(CNC(=O)N(C)C[C@@H](C)C#N)c1 48234233 JQSQUTZQWHPUGY-NSHDSACASA-N 324.406 0.896 30 40 DCEB CN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(C#N)c1 10753490 PDPAIWHUDSYBPK-ZDUSSCGKSA-N 307.375 0.800 30 40 DCEB C#CCN(C)C(=O)[C@@H]1CCCN1C1(C(=O)NC)CCCCC1 225403474 ZYKZQPVKERIRQR-AWEZNQCLSA-N 305.422 0.991 30 40 DCEB biogenic,in-vitro COC(=O)[C@H](C#N)[C@](C#N)(C(=O)OC)[C@H]1C[C@H](C)CCC1=O 247883186 CNODFULINUVNJO-DZHLUBAWSA-N 306.318 0.987 30 40 DCEB CC1(C)CNC(=O)[C@H]1NS(=O)(=O)Cc1ccc(C#N)cc1 585094171 LKGUSRWERSDPQM-GFCCVEGCSA-N 307.375 0.502 30 40 DCEB C=CCNC(=O)[C@H](C)N1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 76055860 BRHVBKRJTGHGKH-YCPHGPKFSA-N 322.453 0.162 30 40 DCEB CC(=O)NC1=CC(=O)[C@@H]2CC(C)=C3[C@H](CCS3(=O)=O)[C@H]2C1=O 100741639 RLZYDTPAYBFXDE-GBIKHYSHSA-N 323.370 0.503 30 40 DCEB biogenic C[C@@H](O)CN1CCN(C(=O)[C@@H](C)Oc2ccccc2C#N)CC1 71871201 NSCYMINTVGOSLA-ZIAGYGMSSA-N 317.389 0.851 30 40 DCEB C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)c1cnccn1)C2 96229585 WYIJEXNRKAGOJZ-MRXNPFEDSA-N 315.377 0.021 30 40 DCEB N#Cc1ccnc(N2CCN(c3ccc4nnnn4n3)CC2)c1 25458910 UWZJJSUQHFWQHU-UHFFFAOYSA-N 307.321 0.113 30 40 DCEB [O-][N+]1=C2CCC/C(=N/O)[C@]2(O)[C@@H]2CCCC[C@@]21N1CCOCC1 104269486 RVDDMZVJRQNLED-URAKWTSLSA-N 323.393 0.915 30 40 DCEB COCCN1CCC[C@@H](NS(=O)(=O)c2cccc(C#N)c2)C1 69738792 CDFJELLYRSHKMC-CQSZACIVSA-N 323.418 0.947 30 40 DCEB C=CCN/C(N)=N\Cc1ccccc1N1CCC[C@H](C(N)=O)C1 75127943 VJJXEMVZFLRBIV-AWEZNQCLSA-N 315.421 0.979 30 40 DCEB Cc1cc(C(=O)NCC#CCOc2ccccc2C(N)=O)no1 90743853 HKCYHDXJFFPOFR-UHFFFAOYSA-N 313.313 0.894 30 40 DCEB CCOC(=O)COc1ccc(/C=N/NC(N)=S)cc1OC 5325604 VDFCFDCWNTYKKN-VIZOYTHASA-N 311.363 0.804 30 40 DCEB CCn1cc(C#N)c(=O)n(CC(=O)c2ccccc2OC)c1=O 22284692 MTDSMIOGBCAVDV-UHFFFAOYSA-N 313.313 0.793 30 40 DCEB C#CCCN1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1 58190766 OMHJZGPXQBGEII-UHFFFAOYSA-N 320.414 0.871 30 40 DCEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCCO 217460919 WLCOEDFHLXCHJT-UHFFFAOYSA-N 314.363 0.643 30 40 DCEB C=CCn1c(N)nnc1S[C@@H](C)c1nc(N)nc(N(C)C)n1 32779022 VPEDMWYDZNLKID-ZETCQYMHSA-N 321.414 0.733 30 40 DCEB C=C1C[C@H](C(=O)OCC)C[C@@]1(C(=O)OCC)S(C)(=O)=O 96532343 SJHKGPMYFUSJQL-GXFFZTMASA-N 304.364 0.862 30 40 DCEB CC(C)N1C[C@H](C(=O)NCCNc2ncccc2C#N)CC1=O 53219064 JKMKCGPOZMDMLN-CYBMUJFWSA-N 315.377 0.738 30 40 DCEB CC(=O)NC1=CC(=O)[C@@H]2CC(C)=C3[C@@H](CCS3(=O)=O)[C@@H]2C1=O 12296193 RLZYDTPAYBFXDE-KWBADKCTSA-N 323.370 0.503 30 40 DCEB biogenic COc1ccc(N/N=C2/C(=O)NC(=O)N=C2O)c([N+](=O)[O-])c1 16215598 FHPBBTBFVCSEFU-UHFFFAOYSA-N 307.222 0.578 30 40 DCEB CC(=O)N1CCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1 71826982 LHPIEOYZGXOOKI-UHFFFAOYSA-N 301.350 0.080 30 40 DCEB CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 69706267 NDNKQIVTSJHGHR-NEPJUHHUSA-N 301.412 0.712 30 40 DCEB C[C@H]1C[C@@H](N2CCOCC2)CN1/C(O)=N/[C@H](C)Cn1cncn1 329277776 LUFQARYKAYLRSV-HZSPNIEDSA-N 322.413 0.376 30 40 DCEB CC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@@H](C(=O)O)[C@@](C)(O)C[C@@H]3O[C@@]312 2332242485 YMLHIWQNNNBYPU-CEFZBDJLSA-N 300.351 0.138 30 40 DCEB O=[N+]([O-])c1cccc(S(=O)(=O)O[C@H]2C=CS(=O)(=O)C2)c1 3156159 OQENEPSIJMZCGG-VIFPVBQESA-N 319.316 0.611 30 40 DCEB C=CCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 2058149 MTKNDJWEGOPQOR-UHFFFAOYSA-N 306.370 0.143 30 40 DCEB CN(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(C#N)cn1 71826983 BNSCKJSCSLQKNA-UHFFFAOYSA-N 301.350 0.113 30 40 DCEB CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)O 218141500 WAZRPIAXAACCIR-SGMGOOAPSA-N 323.326 0.910 30 40 DCEB COCc1cc(C)nc(Sc2nnc(C)c(=O)n2N)c1C#N 6043972 PKPPKHPFJPZPJF-UHFFFAOYSA-N 318.362 0.533 30 40 DCEB C[C@]1(C2CC2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 7044083 YLQKVQJZNSOPBY-CQSZACIVSA-N 304.350 0.659 30 40 DCEB COc1ccc(-c2c(C#N)c(N)n(N)c(=O)c2C#N)cc1OC 164294 VWANSESPTGHPPK-UHFFFAOYSA-N 311.301 0.572 30 40 DCEB CCOC(=O)c1cnn(C)c1S(=O)(=O)/N=C(\O)OCC 22001582 FTFROPCAURDZIY-UHFFFAOYSA-N 305.312 0.236 30 40 DCEB in-vitro CS(=O)(=O)N1CCC[C@H](C(=O)[C@H](C#N)c2ccccn2)C1 110577070 HTSMZIIMQYNTIE-NWDGAFQWSA-N 307.375 0.929 30 40 DCEB CCN(C[C@@H](C)C#N)C(=O)CN1CCN(C[C@H]2CCCO2)CC1 71915610 SPLKABNZJMKLOA-JKSUJKDBSA-N 322.453 0.791 30 40 DCEB C=CCNC1=S=CC([C@]2(C)C[C@@]3(C[C@H](C)OC3=O)C(=O)O2)=N1 102631624 HMMLQPYQQYHGSW-ULKVUYOBSA-N 322.386 0.867 30 40 DCEB CC1(C)Cc2c(sc(NC(=O)C(=O)NCCO)c2C#N)CO1 6662343 OKIAGURHDHRFLU-UHFFFAOYSA-N 323.374 0.518 30 40 DCEB C#CCC(C)(C)OC[C@H](O)CN1CCN(C(=O)OCC)CC1 28295209 WJWOTRSGLRPQGJ-CQSZACIVSA-N 312.410 0.940 30 40 DCEB COc1ccc(S(=O)(=O)/N=C(\O)CNC(=O)C2CC2)cc1 48584818 AZKHHALCJKTRQD-UHFFFAOYSA-N 312.347 0.867 30 40 DCEB CN1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101318889 PSHXIKNIBICDLQ-PPIUEQTRSA-N 324.427 0.956 30 40 DCEB C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 408974810 HBMKHTGEJGESHN-PYTWLRIVSA-N 310.309 0.754 30 40 DCEB COc1ccccc1N/N=C(/C(=O)N1CCOCC1)C(N)=S 8488266 IWMBEZZGBBRAGR-SFQUDFHCSA-N 322.390 0.608 30 40 DCEB C=CCN1C(=O)c2ccc(C(=O)N[C@@H](C)C(=O)O)cc2C1=O 12912464 ZJFWZVIBAIHVRU-QMMMGPOBSA-N 302.286 0.672 30 40 DCEB COC(=O)[C@H]1CN(C(=O)c2ccc(C#N)cc2)CCN1C(C)=O 3838711 LAVIGVAVCKXCBF-CQSZACIVSA-N 315.329 0.404 30 40 DCEB biogenic,in-vitro Cc1nnc(N2CCN(CC(=O)N(C)C)CC2)c(C#N)c1C 24054324 PMQRMTNQPYCGBU-UHFFFAOYSA-N 302.382 0.175 30 40 DCEB C=CCOC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)N(C)C)C2 107771371 NKNCDIQWMMHKMT-KBPBESRZSA-N 318.439 0.867 30 40 DCEB C=CCN(CC=C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 12748731 FDNVORGZYPQAKX-UHFFFAOYSA-N 321.358 0.579 30 40 DCEB O=[N+]([O-])c1ccc(/C(=N\O)C23CN4CN(CN(C4)C2)C3)cc1 100333329 QTBDMSPAUGAATN-FYWRMAATSA-N 303.322 0.579 30 40 DCEB CS(=O)(=O)OC[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1COS(C)(=O)=O 101045809 MQLZRNXAMAPPFT-BKUVIOGVSA-N 324.420 0.767 30 40 DCEB CN1CCO[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@H]21 96248679 PQGBIUBGMJSQGV-KGLIPLIRSA-N 307.375 0.262 30 40 DCEB C[C@@H](NC(N)=O)C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 69772595 GFWNLWUOUPPTGJ-SNVBAGLBSA-N 319.340 0.403 30 40 DCEB CN1CCN(C[C@@H](O)CN(C)c2ccc(Cl)c(C#N)n2)CC1 79017036 NBJHDXIZAGEICU-LBPRGKRZSA-N 323.828 0.651 30 40 DCEB C/N=C(/NCCC(=O)NCCOC)N[C@H](C)CCc1ccco1 95397534 XPQMRLJLICQRCF-CYBMUJFWSA-N 324.425 0.918 30 40 DCEB Cc1nc(C(=O)NC[C@H]2COC3(CCOCC3)O2)ccc1C#N 95991303 PVMBUNULWLOZHE-ZDUSSCGKSA-N 317.345 0.914 30 40 DCEB COCC/N=C1/NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1 21132749 VZFKBJXRQCNOGR-GFCCVEGCSA-N 321.402 0.927 30 40 DCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)O 218129015 VWWZQTIOWZFECI-NQBHXWOUSA-N 309.299 0.520 30 40 DCEB COC(=O)/C(Cc1cccc(OC(C)=O)c1C(=O)OC)=N/O 16951539 FRZZDMIJXUZEIP-XNTDXEJSSA-N 309.274 0.944 30 40 DCEB CC1(C)NC(=O)N(CC(=O)OCc2ccc(C#N)cc2)C1=O 3287634 RXCKZKLRGTXSSW-UHFFFAOYSA-N 301.302 0.932 30 40 DCEB Cc1nc2n(n1)C[C@@H](NCC(=O)N[C@](C)(C#N)C1CC1)CC2 72268057 QYZHBNPPPCYHAU-SWLSCSKDSA-N 302.382 0.299 30 40 DCEB CCOc1cc(C#N)ccc1OCC(=O)N1CCNC(=O)CC1 71839581 HESZJDBZTZXUFT-UHFFFAOYSA-N 317.345 0.684 30 40 DCEB C#CCOc1ccc(CN(C)CC(=O)N2CCOCC2)cc1 95982308 XLZSDEGMYLMWOY-UHFFFAOYSA-N 302.374 0.989 30 40 DCEB C=CCN1CC[C@@H](N(C)S(=O)(=O)c2ccccc2C#N)C1=O 280918963 ARQSQXDSTPTYHP-CYBMUJFWSA-N 319.386 0.966 30 40 DCEB O=C1CNC(/N=C(\O)c2cccn(Cc3ccccc3)c2=O)=N1 58317084 GBVRZIKRTOPQCQ-UHFFFAOYSA-N 310.313 0.687 30 40 DCEB COc1cc(/C=N/Nc2nnc(C)n2N)ccc1OC(C)=O 4474702 ZZAYPTAYVWOHSR-VIZOYTHASA-N 304.310 0.680 30 40 DCEB NC(=O)c1ccccc1N/N=C(\C(=O)N1CCCC1)C(N)=S 4477728 JGUVKLCXAYOUGN-WQRHYEAKSA-N 319.390 0.462 30 40 DCEB C[C@@](C#N)(NC(=O)CN1CCCC[C@@H]1Cn1cncn1)C1CC1 69528773 KFOYGEDDQUIQBP-ZBFHGGJFSA-N 316.409 0.941 30 40 DCEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)NCC2CCC2)c1=O 95394124 QTYZFNFUBKWPHD-UHFFFAOYSA-N 302.334 0.133 30 40 DCEB N#C[C@@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCN1C1CC1 95407960 TXZYVQKBDASCPL-LLVKDONJSA-N 315.333 0.989 30 40 DCEB C[C@H]1CCCN(C[C@@H](C)NS(=O)(=O)N(C)CCC#N)C1 215653333 OYRMBCHAKPKTDM-QWHCGFSZSA-N 302.444 0.787 30 40 DCEB C=C1O[C@H](n2cnc3c(N)[n+]([O-])cnc32)[C@H]2OC(C)(C)O[C@H]12 5161167 FEVHDWRJMUTSOR-PTRXPTGYSA-N 305.294 0.210 30 40 DCEB CCN(CC(=O)NC)S(=O)(=O)c1ccc(C#N)c(Cl)c1 40528126 XPZQIKOORBZSLU-UHFFFAOYSA-N 315.782 0.968 30 40 DCEB NC(=S)N/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 2775607 LOFGZGVYCFBPQV-VIZOYTHASA-N 324.387 0.761 30 40 DCEB O=C1[C@H]2CCC[C@@H]1[C@H]1C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@@H]2[C@@H]1[N+](=O)[O-] 104157282 ZAYMTRSHOFBWEG-SAQGOSJPSA-N 311.250 0.378 30 40 DCEB CCN(CC)S(=O)(=O)N1CCN(c2cc(C#N)ccn2)CC1 24442680 NIFHJCPUGMYASL-UHFFFAOYSA-N 323.422 0.662 30 40 DCEB CC(C/N=C(\Cl)C(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] 100848179 WMDYYONNXSMZKE-YWEYNIOJSA-N 313.610 0.163 30 40 DCEB CCCO[C@@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1 71836888 WQEISIOUDDRNAE-LLVKDONJSA-N 306.366 0.351 30 40 DCEB CN(C)S(=O)(=O)c1ccc2nnc(SCCC#N)n2c1 95944721 DWXGBTOFXCIXEU-UHFFFAOYSA-N 311.392 0.985 30 40 DCEB N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCOCC1 256046476 GCBXIQSBCWXBSR-UHFFFAOYSA-N 300.278 0.884 30 40 DCEB CNC(=O)[C@H](C#N)C(=O)CNC(=O)NCc1ccc(Cl)cc1 100752488 TXGGSKAPSBAWAG-LLVKDONJSA-N 322.752 0.594 30 40 DCEB C#CCNC(=O)CNC(=O)Nc1cccnc1N1CCCCC1 51641613 KCASUINBNIVVPU-UHFFFAOYSA-N 315.377 0.943 30 40 DCEB CS(=O)(=O)O[C@H]1[C@H]2C[C@@H]3[C@@H]4C[C@@H]2[C@H]([C@@H]13)[C@@H]4OS(C)(=O)=O 104952508 URPSAOJPGIYZCX-LRJRTGJJSA-N 322.404 0.208 30 40 DCEB CCCO[C@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1 71836889 WQEISIOUDDRNAE-NSHDSACASA-N 306.366 0.351 30 40 DCEB [O-][N+]1=C2CCC/C(=N\O)[C@@]2(O)[C@H]2CCCC[C@@]21N1CCOCC1 19324332 RVDDMZVJRQNLED-SKVXQBRASA-N 323.393 0.915 30 40 DCEB N#Cc1ccncc1N1CCO[C@@H](C(=O)N2CCOCC2)C1 1889108768 HGEPHJKDVKVYLR-CQSZACIVSA-N 302.334 0.017 30 40 DCEB CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H](C(=O)O)[C@@](C)(O)C[C@@H]3O[C@@]312 2332242486 YMLHIWQNNNBYPU-IIDXJETCSA-N 300.351 0.138 30 40 DCEB C#CCNC(=O)N1CCN(c2ncc(Br)cn2)CC1 89261797 DJIVCEHZZAABDH-UHFFFAOYSA-N 324.182 0.704 30 40 DCEB N#Cc1ccc(OC[C@H](O)CN[C@@H]2CCc3ncnn3C2)cc1 69950681 ZNSLUAZRCOEJAR-ZIAGYGMSSA-N 313.361 0.494 30 40 DCEB CCn1cc(C#N)c(=O)n(CCC(=O)Nc2cc(C)on2)c1=O 10856654 FYLPFGBKNNJYLW-UHFFFAOYSA-N 317.305 0.227 30 40 DCEB CN1CCc2c(Nc3c(C#N)c(=O)n(C)c(=O)n3C)cccc21 95965000 NFZRTBCRYFFGTC-UHFFFAOYSA-N 311.345 0.692 30 40 DCEB O=C1NC(=O)C(=NNc2ccccc2Br)C(=O)N1 4598931 KLQAILIHFBADII-UHFFFAOYSA-N 311.095 0.583 30 40 DCEB COCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 24759189 UXPCRAITCJCHCF-UHFFFAOYSA-N 309.391 0.511 30 40 DCEB N#CCS(=O)(=O)N1CCN(c2cccc(F)c2F)CC1 95439699 WAFKGENJJIWBPG-UHFFFAOYSA-N 301.318 0.940 30 40 DCEB CCn1ncnc1C/N=C(/O)[C@@H]1COCCN1CC(F)F 329511206 NAAXSSIJXIECIS-VIFPVBQESA-N 303.313 0.720 30 40 DCEB Cn1cc(CN2CCc3c(c(COCC#N)nn3C)C2)cn1 96084901 VQRHVYXLBZQYQL-UHFFFAOYSA-N 300.366 0.752 30 40 DCEB COc1ccc(C(=O)OCC#N)cc1S(=O)(=O)NC1CC1 5141687 BBNIVWABJDRGOY-UHFFFAOYSA-N 310.331 0.816 30 40 DCEB C#CCN1CCN(C(=S)N/N=C(\C)c2ccccn2)CC1 16942072 OGHLKBYOYCGJPR-GHRIWEEISA-N 301.419 0.931 30 40 DCEB C#CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 22761459 VNUIWYTWSKGDBS-AWEZNQCLSA-N 306.387 0.898 30 40 DCEB CS(=O)(=O)N1CCN(C(=O)CCc2ccc(C#N)cc2)CC1 40489078 PZCDVRYKHUAVHF-UHFFFAOYSA-N 321.402 0.595 30 40 DCEB C=C(C)CN(CC)S(=O)(=O)c1cccc(S(N)(=O)=O)c1 23391550 IOZCTJIPYSGFIA-UHFFFAOYSA-N 318.420 0.921 30 40 DCEB Cc1nnc(=O)[nH]c1N/N=C/c1cc([N+](=O)[O-])c(O)cc1O 38827325 KZECQRQJVLWGFB-UUILKARUSA-N 306.238 0.239 30 40 DCEB C=CCNS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 223290992 GOYDZFQLGSBOBA-UHFFFAOYSA-N 324.358 0.813 30 40 DCEB Cn1cc(I)c(=O)n(CCC#N)c1=O 95438719 WRASJQACHAKWCA-UHFFFAOYSA-N 305.075 0.065 30 40 DCEB CON=C(C(=O)n1[nH][n+](=O)c2ccccc21)c1csc(N)n1 604940201 AGIMSYBLHGAPEF-UHFFFAOYSA-N 319.326 0.614 30 40 DCEB CCOC(=O)[C@H](CS)NC(=O)Cn1ncc([N+](=O)[O-])c1C 13640272 STKYUKPWNQRIEH-QMMMGPOBSA-N 316.339 0.077 30 40 DCEB C#CCOc1ccc(CN2CCN(C(=O)COC)CC2)cc1 97032611 MBYMGSHSPLDSNR-UHFFFAOYSA-N 302.374 0.989 30 40 DCEB N#Cc1c(CCCNc2nnnn2-c2ccccc2)n[nH]c1N 12507212 NHEQEOJSQYMWAO-UHFFFAOYSA-N 309.337 0.884 30 40 DCEB CN(CCC#N)C(=O)CN1CCN(C[C@H](O)C(C)(C)C)CC1 69669406 BYPOARLEJXCZHK-AWEZNQCLSA-N 310.442 0.383 30 40 DCEB COc1ccc([C@@H]2C[C@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 1027077 TUBSHGMYUSIEGO-LXZKKBNFSA-N 322.324 0.935 30 40 DCEB C[C@@H](NC[C@@H]1CN(C)CCO1)C(=O)NC1(C#N)CCCCC1 72267937 JAHGDNZMYWSWLD-ZIAGYGMSSA-N 308.426 0.638 30 40 DCEB COCCCN[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258633 ASKALHYUJKUITJ-ZDUSSCGKSA-N 305.334 0.966 30 40 DCEB COCCOCCCN/C(=N\C1CC1)NC[C@@H]1CCCN1C 76016566 HFKQUWONYPDSOZ-HNNXBMFYSA-N 312.458 0.831 30 40 DCEB Cc1cn2c(n1)CC[C@H](NS(=O)(=O)c1ccc(C#N)nc1)C2 90168519 LHOMQOVPRZJCHN-LBPRGKRZSA-N 317.374 0.752 30 40 DCEB Nc1nc(/C(=N\O)C(=O)NCCCN2CCCCC2)cs1 7367666 YXMZOMKALCJFIX-GZTJUZNOSA-N 311.411 0.896 30 40 DCEB COc1cc(/C=N/NC(=N)c2nonc2N)cc(OC)c1O 2199788 ZAYPFYKGTALTES-PJQLUOCWSA-N 306.282 0.324 30 40 DCEB C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 105140041 FDWGAHNJQCATRA-RMHZUWNSSA-N 310.309 0.754 30 40 DCEB C#CCNC(=O)[C@H](C)N1CCN(c2sccc2[N+](=O)[O-])CC1 95986656 DTYZNNQIHMBQLN-NSHDSACASA-N 322.390 0.916 30 40 DCEB COc1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1 44893287 POFAMFMVJGCMSN-UHFFFAOYSA-N 314.345 0.601 30 40 DCEB C[C@H]1CCc2c(sc(NC(=O)C(=O)NCCO)c2C#N)C1 15083630 RHEOIGQWKYOKJC-QMMMGPOBSA-N 307.375 0.792 30 40 DCEB C=CCN1CCO[C@@H]2CCN(S(=O)(=O)C3CC3)CC[C@H]21 2055746121 NLHXBOILIVJUIF-ZIAGYGMSSA-N 300.424 0.830 30 40 DCEB CCCN(Cc1ccc(C#N)cc1)C(=O)Cn1ncn(C)c1=O 95442533 UQLBELNRXHMBOR-UHFFFAOYSA-N 313.361 0.892 30 40 DCEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)[C@@H](C)SC)CC1 78411351 RXLAZLDAAWVCGD-MRVPVSSYSA-N 324.424 0.824 30 40 DCEB C#CCNC(=O)[C@@]1(Cc2cc([C@@H]3CCOC3)no2)CCCNC1 12219308 NKVARRRSAYBFBZ-CXAGYDPISA-N 317.389 0.840 30 40 DCEB COC(=O)[C@]1(OC)C(=O)NC2=C1C(=O)c1ccccc1C2=O 1608254 VKARWXDTIFSWGU-OAHLLOKOSA-N 301.254 0.008 30 40 DCEB COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 4742498 OOCNTVWILUSYSK-USZNOCQGSA-N 324.296 0.448 30 40 DCEB N#Cc1ncn(CC(=O)N2CCN(c3ccccc3F)CC2)n1 14144272 FMGAAAACCWOLDF-UHFFFAOYSA-N 314.324 0.638 30 40 DCEB C=CCN(CC=C)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O 7534632 CBYPAVXXTQSQOO-UHFFFAOYSA-N 302.290 0.829 30 40 DCEB CCN=c1ccnc(N2CCN(c3cccc(C#N)n3)CC2)[nH]1 1888849887 GISFRFSYPSSHOW-UHFFFAOYSA-N 309.377 0.924 30 40 DCEB C=CCN1CCN(C)C(=O)[C@@]12CCN(c1ncc(F)cn1)C2 96076907 KMHBNUPUXPOHDN-HNNXBMFYSA-N 305.357 0.525 30 40 DCEB C=CCO[C@@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1 96069867 IQJVNLNZAPHAIC-LSDHHAIUSA-N 306.410 0.696 30 40 DCEB CCCc1noc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1 29582561 UAZAYXVHESRHHO-UHFFFAOYSA-N 301.306 0.212 30 40 DCEB C[C@@H](NC(=O)COc1ccc(C#N)cc1)C(=O)N1CCOCC1 58210761 MAUJKGVXQFCCQL-GFCCVEGCSA-N 317.345 0.301 30 40 DCEB N#Cc1nccnc1N1CCO[C@H](C(=O)N2CCSCC2)C1 1888906505 YJLNGWHJQKVRMV-LBPRGKRZSA-N 319.390 0.129 30 40 DCEB N/N=C(\c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2 95481288 IJOBMMQPVNQQHR-DTQAZKPQSA-N 302.338 0.063 30 40 DCEB Cc1ccc(C#N)c(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1 2086884567 LNOMMSOSBSMZSX-AWEZNQCLSA-N 316.361 0.326 30 40 DCEB CN(CCCc1n[nH]c(N)c1C#N)c1cc(-n2ccnc2)ncn1 77486708 HBNGCFMYOIHRGE-UHFFFAOYSA-N 323.364 0.908 30 40 DCEB CN1C(=O)C(=[N+]=[N-])/C(=N/N=C/c2ccc([N+](=O)[O-])o2)N(C)C1=O 9008015 FOCGDLMXSJTSPA-GBXBHWMDSA-N 319.237 0.115 30 40 DCEB N#Cc1nccnc1N1CCC[C@@H](C(=O)N2CCOCC2)C1 301189186 QSZJJZSCOWFHSK-GFCCVEGCSA-N 301.350 0.423 30 40 DCEB CC(C)[C@H](NC(=O)CN(C)c1ccc(C#N)cn1)C(=O)N(C)C 58244633 GYDKOMRZLIGBEY-HNNXBMFYSA-N 317.393 0.618 30 40 DCEB C#CCOc1ccccc1CN1CC[C@@H](NS(C)(=O)=O)C1 93531270 MIYXZXLAKIJTES-CQSZACIVSA-N 308.403 0.822 30 40 DCEB O=S(=O)(N=C1NCN(C2CC2)CN1)c1ccc(Cl)cc1 30874893 VOEUMZKKDLZOHJ-UHFFFAOYSA-N 314.798 0.957 30 40 DCEB N#Cc1ccccc1NC(=O)CN1C(=O)C(=O)N(C2CC2)C1=O 32689084 KIFFHQGVRFWVJJ-UHFFFAOYSA-N 312.285 0.450 30 40 DCEB N#CCN1C(=O)N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O 9498036 PNECDIQSLXTLTK-ZDUSSCGKSA-N 323.305 0.274 30 40 DCEB CC(=O)c1cn(Cc2cn3ccccc3c2C#N)c(=O)n(C)c1=O 89368540 SAOBEIYQFBSFMB-UHFFFAOYSA-N 322.324 0.922 30 40 DCEB CN1CC(=O)OB(c2ccc(C(F)(F)F)cc2)OC(=O)C1 255188462 KBLKQWTWZNMXHM-UHFFFAOYSA-N 301.029 0.432 30 40 DCEB C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](Oc2ccccc2)[C@H]1O 12483287 ZMUQUSFLTJTCLE-UXXRCYHCSA-N 320.345 0.404 30 40 DCEB biogenic,in-vitro CN([C@@H]1CCN(c2cccc(C#N)n2)C1)S(=O)(=O)C1CC1 1888844400 ZPRDHBSQELWUQR-GFCCVEGCSA-N 306.391 0.956 30 40 DCEB CN(C)c1ccc(N2CCN(c3nccnc3C#N)CC2)nn1 1889089459 AUONXMYZBDVKOZ-UHFFFAOYSA-N 310.365 0.531 30 40 DCEB C/C(=N\NC(N)=S)c1cccc(/C(C)=N/NC(N)=S)n1 13580142 AKMAMTPCEONUFQ-MBGCCUORSA-N 309.424 0.196 30 40 DCEB COc1ccc(/C=N\Nc2nnc3c(=O)[nH]c(O)nc3n2)cc1 31939384 AQJHVBLOUBAJOS-NSIKDUERSA-N 313.277 0.268 30 40 DCEB COC(=O)C1=C(C(C)=O)[C@H](c2ccc(O)cc2)n2nnnc2N1 6781018 LBCCQMAUAHRHBK-LBPRGKRZSA-N 315.289 0.410 30 40 DCEB C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 105140035 FDWGAHNJQCATRA-OQUILHJVSA-N 310.309 0.754 30 40 DCEB CCOC(=O)/C(=C\c1nc(C#N)c(N2CCOCC2)o1)C(C)=O 27025172 VYCALGUFBCXGNC-FLIBITNWSA-N 319.317 0.918 30 40 DCEB CCN1C(=O)c2ccc(C(=O)N(C)CCC#N)cc2S1(=O)=O 58225127 LTRMVHNOSDGSCL-UHFFFAOYSA-N 321.358 0.837 30 40 DCEB COCCNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1 8687675 QXXQYGGGPMJCFG-SFQUDFHCSA-N 322.434 0.968 30 40 DCEB CN1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 101318884 PSHXIKNIBICDLQ-RFAVTROOSA-N 324.427 0.956 30 40 DCEB N#Cc1ccnc(N2CCO[C@H](C(=O)N3CCSCC3)C2)n1 2086856788 NFKXOIJICJAHSA-LBPRGKRZSA-N 319.390 0.129 30 40 DCEB COc1cc(N2CCN(c3nccnc3C#N)CC2=O)ccn1 1776009181 XHUKQMVAYDIKQN-UHFFFAOYSA-N 310.317 0.605 30 40 DCEB C#CCNc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1988184991 GZDHFXSZORAMRL-GFCCVEGCSA-N 311.297 0.133 30 40 DCEB COC(=O)[C@H](NC=O)[C@](O)(C#Cc1ccccc1)C(F)(F)F 3078172 LXTBNYNTVFDQNY-WCQYABFASA-N 315.247 0.619 30 40 DCEB C#CCN1CCN(S(=O)(=O)c2cnc(Cl)c(C)c2)CC1 90445373 WJFQKXLVFJCYAF-UHFFFAOYSA-N 313.810 0.983 30 40 DCEB Cn1ccc(CC/N=C(/O)[C@H]2COCCN2CC(F)F)n1 329525419 SORDLIBCWZGXSJ-LLVKDONJSA-N 302.325 0.885 30 40 DCEB C=CCNC(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C 2793224 QUFDQAUSKPKNRY-UHFFFAOYSA-N 306.395 0.918 30 40 DCEB CCOC(=O)Cc1csc(NC(=O)Cn2cnc(C#N)n2)n1 14143472 QYBSKSHTBOMETP-UHFFFAOYSA-N 320.334 0.351 30 40 DCEB CN1CCO[C@H](CNCC(=O)NC2(C#N)CCCCCC2)C1 72267974 KGZCGMPXPRFXKO-CQSZACIVSA-N 308.426 0.639 30 40 DCEB C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1 95617974 IPOIBBMZOXJYFV-VLUPQUSQSA-N 314.378 0.104 30 40 DCEB endogenous,in-man CC(C)CN/C(N)=N/CCCN1C(=O)NC2(CCCC2)C1=O 69948723 LMFHLCHYEJEAPU-UHFFFAOYSA-N 309.414 0.801 30 40 DCEB C=CCNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(OC)cc1 225954610 JLLOFSIXCZXBCZ-CYBMUJFWSA-N 312.391 0.978 30 40 DCEB CN1CCc2c(C#N)c(NCCN)nc(N3CCCC3)c2C1 13817532 FRNLCBQUIYGXAO-UHFFFAOYSA-N 300.410 0.912 30 40 DCEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(CCO)CC1 78370820 VJZGAAWTNLCFAH-ZDUSSCGKSA-N 303.362 0.462 30 40 DCEB C#CCOc1ccccc1CN1CC[C@H](NS(C)(=O)=O)C1 93531271 MIYXZXLAKIJTES-AWEZNQCLSA-N 308.403 0.822 30 40 DCEB C=CCCO[C@@H](C)C(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1 83888371 NAPNAMDSZULNGK-QWHCGFSZSA-N 319.423 0.630 30 40 DCEB C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)c1cc(C)n[nH]1)C2 96229579 LAGFJQOQJWVSDC-INIZCTEOSA-N 317.393 0.263 30 40 DCEB CC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1cnc(C#N)n1 14143614 CYAOUZRJSYRVCO-UHFFFAOYSA-N 310.317 0.914 30 40 DCEB C=CCN1CCO[C@@H]2CCN(S(=O)(=O)C3CC3)CC[C@@H]21 2055746120 NLHXBOILIVJUIF-UONOGXRCSA-N 300.424 0.830 30 40 DCEB COC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)OC)C(C#N)(C#N)C2(C#N)C#N 4742497 OOCNTVWILUSYSK-BKUVIOGVSA-N 324.296 0.448 30 40 DCEB Cc1nc([N+](=O)[O-])c(N(C)CCCc2n[nH]c(N)c2C#N)n1C 71904067 YGGLWEFNPNGVCQ-UHFFFAOYSA-N 318.341 0.883 30 40 DCEB Cn1c(NCCCNC2CCCCC2)c(C#N)c(=O)n(C)c1=O 45096413 DEIHLLLHERSEFW-UHFFFAOYSA-N 319.409 0.680 30 40 DCEB COc1ccc(CC(=O)O)cc1S(=O)(=O)NC[C@@H](C)C#N 546960270 XOWCPDJWGJZWAC-VIFPVBQESA-N 312.347 0.760 30 40 DCEB CN1C(=O)C(=NNc2cccc([N+](=O)[O-])c2)C(=O)N(C)C1=O 1721124 CCFFFEKTKWTREF-UHFFFAOYSA-N 305.250 0.413 30 40 DCEB CC(C)(CNS(=O)(=O)c1ccc(C#N)cc1)N1CCOCC1 24045050 GHCPGFNYFIIQJV-UHFFFAOYSA-N 323.418 0.947 30 40 DCEB CS(=O)(=O)O[C@H]1CSC[C@H]1NC(=O)c1ccccc1 3897394 XKAIZQVEFDBPBX-MNOVXSKESA-N 301.389 0.877 30 40 DCEB biogenic CCCn1nnnc1Cn1nc(CC)c(CC)c(C#N)c1=O 71893990 DXVAXRHWXLQVBG-UHFFFAOYSA-N 301.354 0.685 30 40 DCEB C=CCN1CCN(C)C(=O)[C@]12CCN(Cc1cncn1C)C2 96229570 PIXRHMNLKQZAMS-MRXNPFEDSA-N 303.410 0.325 30 40 DCEB Cn1cncc1C(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]2C1 1889118418 HUZDPDPDPBSRIG-KBPBESRZSA-N 322.372 0.895 30 40 DCEB COc1cc([N+](=O)[O-])cc(/C=N/Nc2nnc(C)c(=O)[nH]2)c1O 11990338 ISGAYDSBDJQSEK-WLRTZDKTSA-N 320.265 0.542 30 40 DCEB CCc1n[nH]c([C@H]2CN(CCn3cc(C#N)cn3)CCO2)n1 78892568 ZFTKGBJQUKYMGX-GFCCVEGCSA-N 301.354 0.509 30 40 DCEB CC[C@]1(C)NC(=O)N(NC(=O)COc2ccc(C#N)cc2)C1=O 6586794 FORFSHJVKFLVNS-HNNXBMFYSA-N 316.317 0.689 30 40 DCEB C=CCOc1ccc(CNCCNC(=O)c2nonc2N)cc1 4998058 RHKKQRJAQUSPFQ-UHFFFAOYSA-N 317.349 0.736 30 40 DCEB Cc1cnn([C@@H](C)[C@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)c1 71185582 LPDWHFVOMSXRMP-QWRGUYRKSA-N 316.365 0.522 30 40 DCEB Cc1ccc(S(=O)(=O)NCCN=C(N(C)C)N(C)C)s1 97229110 ZBHGXKSLEHMFPC-UHFFFAOYSA-N 318.468 0.814 30 40 DCEB N/C(=N\C[C@H]([C@@H]1CCOC1)N1CCOCC1)N1CCCCCC1 97228073 DSIMLBBLADDTLS-HZPDHXFCSA-N 324.469 0.914 30 40 DCEB COCCN/C(=N/CCCN1CCOCC1)NCCSC 72271821 GTQRNOAKBPKESZ-UHFFFAOYSA-N 318.487 0.253 30 40 DCEB CN1CC2(C[C@@H]3CC[C@H](C2)N3c2nccc(C#N)n2)OCC1=O 1888903965 RGHGDCWDRDUQLX-OCZCAGDBSA-N 313.361 0.707 30 40 DCEB CS(=O)(=O)N1C[C@@H]2CCN(C(=O)C3(C#N)CCCC3)[C@@H]2C1 1565552330 QPZITMIXSHAPME-NWDGAFQWSA-N 311.407 0.563 30 40 DCEB CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\n2cnnc2)CC1 209619346 WEVZULFUPBWTNP-MFOYZWKCSA-N 315.337 0.820 30 40 DCEB CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1C(=O)O 16697167 OGGZSVXCHFNXKA-SFYZADRCSA-N 309.340 0.425 30 40 DCEB C/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S1 5558001 TWUPXDIAPILQIE-VIFPVBQESA-N 307.331 0.931 30 40 DCEB N#Cc1cc(S(=O)(=O)N(CCO)CCO)ccc1Cl 92318392 MHFWTDKSZBXHHP-UHFFFAOYSA-N 304.755 0.187 30 40 DCEB CN1CCN(C[C@H](O)CN(C)c2ncc(C#N)cc2Cl)CC1 71908236 BIEIPWPMMCDVCE-CYBMUJFWSA-N 323.828 0.651 30 40 DCEB C=CCCn1c(=O)c(I)cn(C)c1=O 93905189 FBHNJIHCCFJONU-UHFFFAOYSA-N 306.103 0.728 30 40 DCEB C[C@H](CN1CCN(C)CC1)NC(=O)NCC#Cc1ccccc1 72270055 ASYTYHXLBVGWBZ-MRXNPFEDSA-N 314.433 0.973 30 40 DCEB CCN=c1ccnc(N2CCN(c3ccnc(C#N)c3)CC2)[nH]1 2086884341 DTFYHFFLXDPXPS-UHFFFAOYSA-N 309.377 0.924 30 40 DCEB C=CCNC(=O)C(=O)NC[C@@H](c1ccsc1)N1CCOCC1 22766475 AQYGGBXEVHSMDC-ZDUSSCGKSA-N 323.418 0.540 30 40 DCEB N#CCc1ccc(OC[C@@H](O)CNCCN2CCOCC2)cc1 22789908 KQWCMWFRZDBTLH-INIZCTEOSA-N 319.405 0.414 30 40 DCEB COCCN1CNC(=NS(=O)(=O)c2ccc(C)cc2)NC1 19329237 VOEJGNTVTZYAPQ-UHFFFAOYSA-N 312.395 0.096 30 40 DCEB CCN(Cc1ccc(C#N)cc1F)C(=O)CN(C)CC(N)=O 52832047 RGLALYGVZJCYOB-UHFFFAOYSA-N 306.341 0.463 30 40 DCEB COC(=O)C1=C(C(C)=O)[C@H](c2ccccc2F)Nc2nnnn21 1417446 HCALOMDNJBVYNV-NSHDSACASA-N 317.280 0.952 30 40 DCEB CCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2046837 QFAPUKLCALRPLH-RMEBNNNOSA-N 306.399 0.554 30 40 DCEB C=CCNC(=O)NC(=O)Cn1c(-c2ccccc2C)noc1=O 58368098 HJVVLVMOCGZXSQ-UHFFFAOYSA-N 316.317 0.824 30 40 DCEB C=CCN1CCN(C)C(=O)[C@@]12CCN(Cc1cncn1C)C2 96229571 PIXRHMNLKQZAMS-INIZCTEOSA-N 303.410 0.325 30 40 DCEB CC(C)(O)[C@@H]1C[C@]23O[C@@H]2[C@@H]2OC(C)(C)[C@H](O)C[C@]24O[C@@H]4[C@@H]3O1 1772591336 UKJNXUQZWNVCLW-DGYUYNFWSA-N 312.362 0.132 30 40 DCEB C=CCN1C(=O)N=C(O)/C(=C(/CC)NN2CCN(C)CC2)C1=O 9349719 UAPRDMYNNJJJKI-VAWYXSNFSA-N 321.381 0.507 30 40 DCEB C=CCNC1=S=CC([C@]2(C)C[C@]3(C[C@@H](C)OC3=O)C(=O)O2)=N1 102631626 HMMLQPYQQYHGSW-NKZPBKNFSA-N 322.386 0.867 30 40 DCEB CN(CC(=O)N[C@](C)(C#N)C1CC1)CC1CCN(CCO)CC1 69628256 WFARXDIMZSTCAT-QGZVFWFLSA-N 322.453 0.431 30 40 DCEB C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccn(C)n2)c1 14899689 BDIHWJLLKOIXTP-UHFFFAOYSA-N 318.358 0.584 30 40 DCEB C[C@@H](C(=O)N(C)CCC#N)N1CCCC[C@@H]1CN1CCOCC1 75968905 FPFWABMRFOKWKZ-JKSUJKDBSA-N 322.453 0.934 30 40 DCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H](N)C1 75126063 NFMTZKKKMFINEQ-GFCCVEGCSA-N 302.378 0.746 30 40 DCEB N#Cc1ccccc1OC[C@@H](O)CN1CC(N2CCNC2=O)C1 528521311 PYJKUDVHVSOXJB-AWEZNQCLSA-N 316.361 0.007 30 40 DCEB N#CC1(C(=O)NCCS(=O)(=O)NCC2CCC2)CCCC1 68496663 ZBBCFAGKERRUBJ-UHFFFAOYSA-N 313.423 0.906 30 40 DCEB N#Cc1cc2c(nc1N1CCO[C@H](C(=O)NC3CC3)C1)CCC2 2086921303 JODCCBGNVZRGOC-HNNXBMFYSA-N 312.373 0.926 30 40 DCEB COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CO)c1 351036 OSNZVYUIRMQEFC-ZDUSSCGKSA-N 307.302 0.938 30 40 DCEB COc1ccccc1/C(N)=N/OCC(=O)N1CCO[C@@H](C)C1 65609491 GDYSGEVMUVPTFH-NSHDSACASA-N 307.350 0.579 30 40 DCEB CC[C@@H]1CN(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)CCO1 71830870 QRFCNFQWFBFXBT-GFCCVEGCSA-N 304.350 0.369 30 40 DCEB C=CCN1C(=O)c2ccc(C(=O)N[C@H](C)C(=O)O)cc2C1=O 12912460 ZJFWZVIBAIHVRU-MRVPVSSYSA-N 302.286 0.672 30 40 DCEB COC1(OC)C(NC(=O)c2ccccc2O)=CC(=O)[C@@H]2O[C@H]21 100224961 QEWNFXQPRKSOEB-QWHCGFSZSA-N 305.286 0.345 30 40 DCEB COc1cc(C=Nn2nnnc2N)cc([N+](=O)[O-])c1OC(C)C 16575600 BXCACVNBDLGTJU-UHFFFAOYSA-N 321.297 0.842 30 40 DCEB COc1ccc(/C=N/Nc2nnc(C)n2N)cc1OC(C)=O 4595448 FRQYGZGFTQKREU-VIZOYTHASA-N 304.310 0.680 30 40 DCEB COCCN1C(=O)C(=O)/C(=C(/C)NCCO)[C@@H]1c1ccccc1 100224860 UFNNSYKUVOYDTR-ZSMUJPCHSA-N 318.373 0.641 30 40 DCEB N/C(=N\N=C\c1ccccc1O)c1nc2ccccc2[n+]([O-])c1N 35183066 VVPNHRCOLPQFJW-DJKKODMXSA-N 322.328 0.895 30 40 DCEB NC(=S)N/N=C1/C[C@@H]2[C@@H]3C/C(=N/NC(N)=S)[C@@H]4[C@H]3C[C@H]2[C@H]14 257346550 PUNZRKKCLRCTIU-GVALTAKDSA-N 322.463 0.287 30 40 DCEB C=CCn1c(N)nnc1S[C@H](C)c1nc(N)nc(N(C)C)n1 32779021 VPEDMWYDZNLKID-SSDOTTSWSA-N 321.414 0.733 30 40 DCEB N#Cc1ccc(C(=O)Nc2ccc(C[C@@H]3NC(=O)NC3=O)cc2)[nH]1 91750543 BMMNPTLCQJCKJB-ZDUSSCGKSA-N 323.312 0.889 30 40 DCEB C[C@H](/C(O)=N/S(C)(=O)=O)S(=O)(=O)c1ccc(F)cc1 54425273 PXVCJMGBEUNDQC-SSDOTTSWSA-N 309.340 0.904 30 40 DCEB CN1CCc2c(C#N)c(N3CCOCC3)nc(NCCO)c2C1 18116511 BDRUBMNASWXMJI-UHFFFAOYSA-N 317.393 0.182 30 40 DCEB CC(C)[C@@](C)(C#N)NC(=O)CN1CC[C@H](CN2CCOCC2)C1 96424602 VOYDEGBTXCQRHL-NVXWUHKLSA-N 322.453 0.695 30 40 DCEB N#C[C@H]1CCC[C@H]1NC(=O)Nc1cnc(N2CCNCC2)nc1 333262134 FBICMHMGBSWBQK-DGCLKSJQSA-N 315.381 0.700 30 40 DCEB C=CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)CCc1cncnc1 1565545123 VXSWRFCFEHXLMG-ZIAGYGMSSA-N 300.362 0.797 30 40 DCEB C=CCN(CC(=O)c1c(N)n(CC)c(=O)[nH]c1=O)C1CCCC1 48224114 VCGKOLLLEVRYPT-UHFFFAOYSA-N 320.393 0.752 30 40 DCEB CCn1c(=O)c(C(=O)CC#N)c(N)n(Cc2ccccc2)c1=O 3321827 TWLYIKKPVHFAFO-UHFFFAOYSA-N 312.329 0.757 30 40 DCEB CCCS(=O)(=O)N1CCC[C@@H](/C(O)=N/c2ncn[nH]2)C1 48572004 TVLQGJMAEIKLFH-SECBINFHSA-N 301.372 0.845 30 40 DCEB C=CCNC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 408706190 WWAHRQHHFKJQMO-UHFFFAOYSA-N 312.391 0.759 30 40 DCEB C#CCN(C(=O)[C@H]1Cc2ccccc2O1)[C@H]1CCS(=O)(=O)C1 72272601 XSAOWMHSHQZZRE-DZGCQCFKSA-N 319.382 0.639 30 40 DCEB CC(C)CN1CCO[C@H](C/N=C(/N)NCCc2ccccn2)C1 72272408 FHRXWAKEDJOUSO-MRXNPFEDSA-N 319.453 0.885 30 40 DCEB NC(=S)N/N=C1\C[C@H](n2nnc3ccccc32)[C@@H]2CO[C@H]1O2 4602577 PAGVZMOWKBBNPT-ORWUYRNWSA-N 318.362 0.307 30 40 DCEB CC(C)[C@@](C)(C#N)NC(=O)Cn1cnc2c(cnn2C)c1=O 17180312 BQNBABNLZMCJKU-CQSZACIVSA-N 302.338 0.184 30 40 DCEB O=C(C[N+]12CCN(CC1)CC2)Nc1ccc2c(c1)OCCO2 7735538 SAPYTJFOUWRDOQ-UHFFFAOYSA-O 304.370 0.542 30 40 DCEB Cc1nc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n(C)n1 183752946 VOYQKPHMSXZQTL-UHFFFAOYSA-N 314.349 0.872 30 40 DCEB Cc1csc(/C(=N/OC(=O)c2ccc([N+](=O)[O-])o2)C(N)=O)n1 3174763 YZHWSNLOVFEQCS-RIYZIHGNSA-N 324.274 0.999 30 40 DCEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(C)cc1 19972725 ROIBJLSJXCGQAO-HNNXBMFYSA-N 318.373 0.861 30 40 DCEB C[C@@H](C(=O)NC(N)=O)N1CCN(c2ccc(C#N)cc2F)CC1 58323042 NTFHTZFVVMDBEL-JTQLQIEISA-N 319.340 0.403 30 40 DCEB C=C(C)CN1CCn2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C 11693100 DBKSLEAWQXFZGT-UHFFFAOYSA-N 315.377 0.869 30 40 DCEB biogenic Cc1nn(C[C@H](O)CN2CCC(C)CC2)c(=O)c(C#N)c1C 71825097 YZIOSDQHODMDPB-CQSZACIVSA-N 304.394 0.825 30 40 DCEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccc2c(c1)OCO2 55242914 BKXNOGJDCAAKDM-BPLDGKMQSA-N 324.296 0.604 30 40 DCEB CC(=O)Nc1nnc(SC/C(C)=N\NC(N)=S)s1 4525266 NZTVDSMSVDXPMG-WCIBSUBMSA-N 304.426 0.798 30 40 DCEB C#CCNC(=O)CNc1ncc(Br)cc1[N+](=O)[O-] 97015499 ZRMBDRICALUYLP-UHFFFAOYSA-N 313.111 0.914 30 40 DCEB CC(C)COC1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 54124223 ZVDADXRKNFCMDL-UHFFFAOYSA-N 320.393 0.597 30 40 DCEB Cn1cncc1C(=O)N1C[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1 1889118419 HUZDPDPDPBSRIG-ZIAGYGMSSA-N 322.372 0.895 30 40 DCEB CN(CCC#N)C(=O)CN1CCN(Cc2cscn2)CC1 65953034 ZHALKVWLQAIBOE-UHFFFAOYSA-N 307.423 0.633 30 40 DCEB C=CCN/C(=N/CCN1CCOCC1)NCc1cccnc1 73359047 OMHWRPBIVUJVLJ-UHFFFAOYSA-N 303.410 0.635 30 40 DCEB COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 5909803 YYCRAERBSFHMPL-NKGKWGDASA-N 313.353 0.824 30 40 DCEB biogenic,in-vitro N#Cc1ccc(C(=O)NC(=S)N2CCN(C=O)CC2)cc1 2649292 PMDGIUPFRZDRNW-UHFFFAOYSA-N 302.359 0.347 30 40 DCEB N#Cc1cnn(-c2ncnc3c2nnn3Cc2ccccc2)c1N 1016897 PEIBQZZRGFQJEN-UHFFFAOYSA-N 317.316 0.909 30 40 DCEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1cccc(F)c1 22078597 QDZYQAAKURBFSV-CQSZACIVSA-N 322.336 0.692 30 40 DCEB CN(CCC#N)C(=O)CSc1nnc(-c2ccco2)n1N 3309975 FUSLHUVNGOAKLY-UHFFFAOYSA-N 306.351 0.716 30 40 DCEB CC(C)OC[C@@H](O)CN1CCN(c2ncccc2C#N)CC1 71280224 BTJFEJXQHNPXNA-HNNXBMFYSA-N 304.394 0.861 30 40 DCEB CCCCN1CCC(NS(=O)(=O)N(C)CCC#N)CC1 68902641 IJITXYOYUZXYFV-UHFFFAOYSA-N 302.444 0.931 30 40 DCEB COCCN1CCN(c2ncnc3c2cnn3CCC#N)CC1 97200360 RLCDFTNDFWOZQK-UHFFFAOYSA-N 315.381 0.508 30 40 DCEB N#Cc1nccnc1N1CCCN(c2nccnc2C#N)CC1 72082162 NMOANDKUEFEACR-UHFFFAOYSA-N 306.333 0.727 30 40 DCEB COc1ncccc1C(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1 225682537 IXRFVQPGXCVILZ-UHFFFAOYSA-N 310.313 0.849 30 40 DCEB CCn1cc(C#N)c(=O)n(CC(=O)NC2CCCCC2)c1=O 10850586 XCMMVOKYFUVDJQ-UHFFFAOYSA-N 304.350 0.350 30 40 DCEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1CCS(=O)(=O)C1 44719584 OMILYXDCGUIITD-DGCLKSJQSA-N 322.386 0.876 30 40 DCEB CCc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2OC)n1N 5318727 YCTZCUMWGNNBDH-VGOFMYFVSA-N 305.298 0.917 30 40 DCEB O=S1(=O)CCC[C@@H](N/C(O)=N/Cc2cn3ccccc3n2)C1 329773495 IAUOGDHXYIEVLM-LLVKDONJSA-N 322.390 0.915 30 40 DCEB C[C@@H](C#N)CN(C)C(=O)CNS(=O)(=O)c1cccs1 58380531 VSKBWYNLYIVQQC-VIFPVBQESA-N 301.393 0.644 30 40 DCEB CCc1nnc(N/N=C\c2ccc(N3CCOCC3)cc2)n1N 33785894 SFZFRASXFWVXQD-BOPFTXTBSA-N 315.381 0.837 30 40 DCEB C=CCN1Cc2nnn(CC)c2[C@@H](COCC(=O)N(C)C)C1 96045554 ZZVPBVABXLHWMS-GFCCVEGCSA-N 307.398 0.488 30 40 DCEB N#CC12C3[C@@H]4C5[C@H]3[C@H]1C([C@@H]42)n1c(=O)n(-c2ccccc2)c(=O)n15 1557276 DLFHPYYYIIHRHQ-SNUPKFILSA-N 304.309 0.542 30 40 DCEB N#Cc1ccnc(N2CCN(Cc3nnnn3C3CC3)CC2)c1 29452144 OZUGJLAZKBVNKH-UHFFFAOYSA-N 310.365 0.597 30 40 DCEB C=CCNC(=O)Cn1c(-n2nc(C)cc2C)nc(C)c(C)c1=O 5254671 FNXJCGLGNOBMBY-UHFFFAOYSA-N 315.377 0.965 30 40 DCEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](CS(N)(=O)=O)C1 71899636 ILPXAHHCXSYFPP-SNVBAGLBSA-N 324.362 0.971 30 40 DCEB C=CCNC(=O)CN1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 95414100 BKZXNITWYLUNOY-IAGOWNOFSA-N 315.417 0.874 30 40 DCEB CN(Cc1ccccc1)C(=O)CN/C(N)=N/C[C@@H]1CCCO1 58159593 OLVUOUVQCLHGCG-AWEZNQCLSA-N 304.394 0.728 30 40 DCEB CCCCCCCNC(=O)/C(C#N)=N/Nc1[nH]cnc1C(N)=O 8385543 WBDMAMRYMDUEAE-KEBDBYFISA-N 319.369 0.887 30 40 DCEB C#CCN1CCN(C(=O)NC[C@H]2CN(CC(C)C)CCO2)CC1 89888145 ZJOPBVWFQKXNOG-INIZCTEOSA-N 322.453 0.304 30 40 DCEB N#Cc1cccnc1N1CCCN(S(=O)(=O)C2CC2)CC1 365607219 PDYOZZURSXJNMF-UHFFFAOYSA-N 306.391 0.958 30 40 DCEB C=CCO[C@@H]1C[C@H]2CN(C(=O)CCc3cncnc3)CCN2C1 1565547359 OLRJNQIRMYMGRZ-JKSUJKDBSA-N 316.405 0.897 30 40 DCEB N#Cc1ccnc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)n1 2086854432 BFZFFAVJNWOBJH-NSHDSACASA-N 307.379 0.399 30 40 DCEB N#C[C@]12C=C[C@@H]([C@H]3C=C[C@@H]31)n1c(=O)n(-c3ccccc3)c(=O)n12 101045530 WREBPHQLKCHKIM-AYMQEEERSA-N 304.309 0.946 30 40 DCEB CC(=O)NCCNC(=O)C1CCN(c2ccc(C#N)cn2)CC1 65403980 UJWQEFHOLYTOMM-UHFFFAOYSA-N 315.377 0.422 30 40 DCEB N#Cc1cccc(N2CCN(c3ccc4nncn4n3)CC2)n1 122831380 VXVGRTGWJJKRHU-UHFFFAOYSA-N 306.333 0.718 30 40 DCEB CC1(C)C/C(=N\NC(N)=S)C(=NO)/C(=N/NC(N)=S)C1 104271406 RAVWDYMVXCASEF-ACFHMISVSA-N 315.428 0.015 30 40 DCEB C#CCN1CCC(C(=O)N(CCN(C)C)C[C@@H]2CCCO2)CC1 69874728 LBLVIIRHWBWWJN-KRWDZBQOSA-N 321.465 0.901 30 40 DCEB C#CCNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1 8225248 SMILRLATEIKBMH-UHFFFAOYSA-N 320.292 0.890 30 40 DCEB Cn1cnc2c(N3CCN(c4cc(C#N)ccn4)CC3)ncnc21 604558335 VEXGOPQBKQVQOK-UHFFFAOYSA-N 320.360 0.957 30 40 DCEB CC(C)(O)/C=C/[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@H](O)[C@H]1O 1772591181 KPKVAUACKDHOFR-LHJVMBPZSA-N 312.362 0.192 30 40 DCEB C=CCN1CCOCC2(CCN(C(=O)C3CC(O)C3)CC2)C1 1565542232 DVDDQIJMKXWOHS-UHFFFAOYSA-N 308.422 0.884 30 40 DCEB C=CCN1CCO[C@H]2CN(C(=O)c3csnn3)CC[C@H]2C1 1565547822 SLHXMLVPLGTWON-AAEUAGOBSA-N 308.407 0.887 30 40 DCEB C=CCN(CC(=O)O)S(=O)(=O)N1CCc2ccccc2C1 92464051 ZJIWQFNVOYQYNW-UHFFFAOYSA-N 310.375 0.862 30 40 DCEB CN1/C(=N/C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 9547387 PSHXIKNIBICDLQ-LFPJIICWSA-N 324.427 0.956 30 40 DCEB CCN(CC(=O)N1CCNC(=O)C1)[C@H](C)c1ccc(C#N)cc1 71821753 KTKJFNPAPCDCRM-CYBMUJFWSA-N 314.389 0.900 30 40 DCEB COC(=O)C1=C(C(C)=O)[C@@H](c2ccccc2F)Nc2nnnn21 1417447 HCALOMDNJBVYNV-LLVKDONJSA-N 317.280 0.952 30 40 DCEB Cn1ncc(C#N)c1NS(=O)(=O)c1cnn(CC2CC2)c1 195573219 RGEXEDIRGQXGEV-UHFFFAOYSA-N 306.351 0.699 30 40 DCEB N/C(=N\C[C@H]([C@H]1CCOC1)N1CCOCC1)N1CCCCCC1 97228076 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C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@H](CN(C)C)C1 69807884 CWSZOSWTNBLGDI-HUUCEWRRSA-N 322.453 0.980 30 40 DCEB O=C(O)COc1ccccc1/C=N/NC1=c2ccccc2=NC1=O 33399604 URIDPQUAXHSPNG-GIJQJNRQSA-N 323.308 0.042 30 40 DCEB COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N 104383312 OOCNTVWILUSYSK-BJDJZHNGSA-N 324.296 0.448 30 40 DCEB N/C(=N\OCC(=O)Nc1ccccc1Cl)c1nonc1N 59639462 RSPFOYRSXASHKY-UHFFFAOYSA-N 310.701 0.581 30 40 DCEB N#Cc1cccc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1 1889102316 IQAWABBRTGJGMN-CYBMUJFWSA-N 302.334 0.017 30 40 DCEB C[C@@H](C(=O)NCCNc1cccc(F)c1C#N)S(C)(=O)=O 53469324 ZUTVGXKCTBKJEZ-VIFPVBQESA-N 313.354 0.659 30 40 DCEB Cn1c(NCc2cn3ccccc3n2)c(C#N)c(=O)n(C)c1=O 9156780 XWGZEMLHWGYJRR-UHFFFAOYSA-N 310.317 0.215 30 40 DCEB N#C[C@@H]1CCC[C@H]1NC(=O)Nc1cnc(N2CCNCC2)nc1 333262135 FBICMHMGBSWBQK-WCQYABFASA-N 315.381 0.700 30 40 DCEB CCN(CC)C[C@@H]1OC[C@@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O 514289351 RAFNBCSIJSRGQA-OWCLPIDISA-N 317.389 0.758 30 40 DCEB biogenic,in-vitro 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LAEOJGNMNZRTFQ-LBPRGKRZSA-N 302.382 0.525 30 40 DCEB C=CCN1CCO[C@H]2CCN(S(=O)(=O)N(C)C)CC[C@H]21 2055746082 ILIDHNHVESUZOT-OLZOCXBDSA-N 303.428 0.144 30 40 DCEB C=CCN1C(=O)/C(=C\NCCCn2ccnc2)C(=O)N=C1S 102538530 HUBIYOPDCWVAEQ-LUAWRHEFSA-N 319.390 0.587 30 40 DCEB O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(F)cc1 3130952 JUJAVVTWBUZRCG-UHFFFAOYSA-O 303.313 0.718 30 40 DCEB O=C(O)[C@H](CS)N[C@@H]1CC(=O)N(Cc2ccccc2)C1=O 5485886 DHQBCVKVMSAIOG-MNOVXSKESA-N 308.359 0.287 30 40 DCEB C=CCNC(=O)C(=O)NC[C@H](c1ccsc1)N1CCOCC1 22766472 AQYGGBXEVHSMDC-CYBMUJFWSA-N 323.418 0.540 30 40 DCEB CSC[C@@](C)(O)CNC(=O)C(=O)Nc1ccccc1C#N 77105508 CCCKOUJHNQAYPE-AWEZNQCLSA-N 307.375 0.727 30 40 DCEB C#CCNC(=O)N1CCN(S(=O)(=O)CCCCC)CC1 78984401 LXHNNHRGJCWOKH-UHFFFAOYSA-N 301.412 0.467 30 40 DCEB CC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 100362591 HLTFLYMXIANSTL-QMMMGPOBSA-N 300.311 0.897 30 40 DCEB CCOC(=O)C(=O)/C=C/C1=CN(C(C)=O)[C@H](C(=O)OCC)C1 4267935 JAECGRMPMWZVEV-SYTKJHMZSA-N 309.318 0.743 30 40 DCEB 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N#Cc1ccc(N2CCO[C@H](C(=O)N3CCOCC3)C2)cn1 2086856976 YQZXLMUIXYYSHN-AWEZNQCLSA-N 302.334 0.017 30 40 DCEB CCOC(=O)c1ccc(N/N=C2/C(=N)NN(C(C)=O)C2=N)cc1 16949001 IVUKKQGIRWTHQL-MCPMPADASA-N 316.321 0.952 30 40 DCEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)C(C)(C)O)C2 96076970 AFBKJSPXMPXTAM-QGZVFWFLSA-N 323.437 0.467 30 40 DCEB C=CCNC(=O)NC(=O)Cn1nc(CC)c(CC)c(C#N)c1=O 65567217 KHFMXJGJQACGQL-UHFFFAOYSA-N 317.349 0.252 30 40 DCEB COC[C@H](C)N/C(N)=N/Cc1ccc(OC)c(C(=O)OC)c1 72272497 KLZCKFWFEJVKMS-JTQLQIEISA-N 309.366 0.921 30 40 DCEB CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccc[nH]1)CC2 96077163 ZSLIPJHVJGEPKL-UHFFFAOYSA-N 315.377 0.287 30 40 DCEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@@H]2CCOC2)C1 225486835 PVHCFJQMJWAJSW-VXGBXAGGSA-N 302.334 0.755 30 40 DCEB C#CCN(C(=O)[C@H]1Cc2ccccc2O1)[C@@H]1CCS(=O)(=O)C1 72272600 XSAOWMHSHQZZRE-UKRRQHHQSA-N 319.382 0.639 30 40 DCEB C=CCN1CCO[C@@H]2CCN(S(=O)(=O)N(C)C)CC[C@H]21 2055746081 ILIDHNHVESUZOT-CHWSQXEVSA-N 303.428 0.144 30 40 DCEB C=CCNC1=S=CC([C@]2(C)C[C@@]3(C[C@@H](C)OC3=O)C(=O)O2)=N1 102631621 HMMLQPYQQYHGSW-TURNYIBQSA-N 322.386 0.867 30 40 DCEB CN(CC(=O)N[C@@](C)(C#N)C1CC1)Cc1nnc(C2CC2)n1C 72305619 KXRCLCYIVGYTCT-INIZCTEOSA-N 316.409 0.933 30 40 DCEB NC(=O)COc1ccc(/C=N/N2C(=O)CSC2=S)cc1 409212129 PHBOAYYGXSTVQJ-LHHJGKSTSA-N 309.372 0.745 30 40 DCEB CCc1nnc2n1CCN(CC(=O)N[C@@](C)(C#N)C1CC1)C2 75131636 RROGUSRBUKRZPF-HNNXBMFYSA-N 302.382 0.465 30 40 DCEB CN(C)CC(=O)N1CCN(CCOc2ccccc2C#N)CC1 52441153 HQCBRUPTKFUWIG-UHFFFAOYSA-N 316.405 0.643 30 40 DCEB COC(=O)[C@@]1(CC(=O)c2ccco2)N=C(S)NC(=O)[C@@H]1C#N 6384943 WHTWVMJAKQYVDP-CPFSXVBKSA-N 321.314 0.320 30 40 DCEB C[C@]1(NS(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1 7304299 XKHWLBVUKMJXLM-LBPRGKRZSA-N 314.388 0.414 30 40 DCEB N#CC1(C(=O)N2CCCn3c(nnc3Cn3cccn3)C2)CC1 96084783 GSEXHDNHQLYBGJ-UHFFFAOYSA-N 311.349 0.559 30 40 DCEB N#Cc1cn([C@H](Cc2ccc(O)cc2)C(=O)O)c(=O)nc1O 504131760 RBAAHZGGVLBHOJ-LLVKDONJSA-N 301.258 0.395 30 40 DCEB N#CCCNC(=O)Cn1nnn(-c2ccccc2Cl)c1=O 31790987 NZRLDZTVQDEAFT-UHFFFAOYSA-N 306.713 0.112 30 40 DCEB C=CCNC(=O)CSc1nnc(N2CCOCC2)n1C1CC1 11771797 WDKGDYBLIQJTGK-UHFFFAOYSA-N 323.422 0.844 30 40 DCEB Cn1ncc2c(N3CCN(c4ccc(C#N)cn4)CC3)ncnc21 23618930 CLMHCMWZTSWYNP-UHFFFAOYSA-N 320.360 0.957 30 40 DCEB N#Cc1cccnc1NC[C@H]1CCN(c2ccc3nnnn3n2)C1 65475561 HTRUFDDKEGGBBZ-LLVKDONJSA-N 321.348 0.724 30 40 DCEB C#C[C@@H](NC(=O)CN1C(=O)COc2ccccc21)[C@@H]1CCCO1 521393986 WKUNZDVUGGQPGB-OCCSQVGLSA-N 314.341 0.709 30 40 DCEB C=CCN1CC2(CCN(S(=O)(=O)CC)CC2)OCC1=O 96062153 XNYTUVBDHKXZDQ-UHFFFAOYSA-N 302.396 0.216 30 40 DCEB Cc1c(CN2CCC[C@@H](C)C2)c(O)n(CCO)c(=O)c1C#N 4559474 ILHJYAGLGNWFIG-LLVKDONJSA-N 305.378 0.958 30 40 DCEB C#CCn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CC(C)(C)C3 22610588 FZEIGECXCFXRRN-UHFFFAOYSA-N 311.341 0.884 30 40 DCEB CC(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N 24760873 QVRFQPMMXZHDRC-ZJUUUORDSA-N 303.318 0.953 30 40 DCEB N#Cc1cccc(CNC(=O)NCCN2CCCS2(=O)=O)c1 61039553 ZPNSQWQHJNPOFB-UHFFFAOYSA-N 322.390 0.393 30 40 DCEB Cc1cc(C)n2nc(C(=O)OCC(=O)N(C)CCC#N)nc2n1 8282971 LHUVECBGECUYSD-UHFFFAOYSA-N 316.321 0.270 30 40 DCEB Cc1csc(N2CCN(CC(=O)N(C)CCC#N)CC2)n1 47890039 SBUCQACJTJMVNS-UHFFFAOYSA-N 307.423 0.946 30 40 DCEB CCOC(=O)CN(C(=O)Cn1cnc(C#N)n1)c1ccccc1 14143637 IUGCTFKDLPMKNP-UHFFFAOYSA-N 313.317 0.746 30 40 DCEB Cn1ccnc1N1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)CC1 83862108 GBIGFFYGJKUISH-INIZCTEOSA-N 316.409 0.351 30 40 DCEB Cn1c(=O)c2nc(N/N=C/c3ccc(F)cc3)[nH]c2n(C)c1=O 8616103 BEWQYGLCMMWWGG-FRKPEAEDSA-N 316.296 0.545 30 40 DCEB C=CCNC(=O)N1CCN([C@@H](C)C(=O)NC2CCCC2)CC1 71803097 DCGLCBXTAUGJRS-ZDUSSCGKSA-N 308.426 0.947 30 40 DCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1nc[nH]n1 75123565 ODZNWWUDOPJNPZ-UHFFFAOYSA-N 300.322 0.231 30 40 DCEB CC(C)C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N(C)C 23887597 SKLPWYVMYXOKGE-LLVKDONJSA-N 307.398 0.344 30 40 DCEB C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1 33659818 VCLXVGKHEABYCW-NSHDSACASA-N 312.391 0.973 30 40 DCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCCNC1=O 75126135 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[O-][N+]1=C2CCC/C(=N\O)[C@@]2(O)[C@@H]2CCCC[C@]21N1CCOCC1 100342321 RVDDMZVJRQNLED-XMSIQLNJSA-N 323.393 0.915 30 40 DCEB COc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)O)cc1 62716241 JUXVBKVSLBZEIJ-LLVKDONJSA-N 316.313 0.626 30 40 DCEB CCCCN/C(=N\CCOC)NCCN1CCCS1(=O)=O 75583058 GGODQGJYOKPKKR-UHFFFAOYSA-N 320.459 0.004 30 40 DCEB CCOC(=O)C1=C(S)N(C#N)C(=O)[C@H](C#N)C12CCNCC2 20459312 SLWRGEFOSGUYIG-VIFPVBQESA-N 320.374 0.524 30 40 DCEB CN(CCC#N)C(=O)CN1CCC(N2CCN(C)C2=O)CC1 75131467 QQAFCADBVANPRM-UHFFFAOYSA-N 307.398 0.190 30 40 DCEB COC(=O)[C@@]1(CC(=O)C(C)(C)C)NC(=S)NC(=O)[C@H]1C#N 5713531 UDYJSHVPJGVVTP-UHLUBPPHSA-N 311.363 0.048 30 40 DCEB COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCC(=O)O 6170061 LVSCLDYKSUQCQY-LNKIKWGQSA-N 317.754 0.979 30 40 DCEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C)c1ccccc1 5248846 OCBFAKJQGCFPAG-GIJQJNRQSA-N 312.333 0.796 30 40 DCEB N#Cc1ncn(CC(=O)N(CCC(N)=O)c2ccc(F)cc2)n1 14144380 JSDRMSKDJGYVSM-UHFFFAOYSA-N 316.296 0.197 30 40 DCEB CCOc1cc(C#N)ccc1OCC(=O)N1CCNC(=O)C1 23420826 JHXLYCMUMFAQHA-UHFFFAOYSA-N 303.318 0.294 30 40 DCEB CNS(=O)(=O)c1ccc(CNC(=O)N(C)C[C@H](C)C#N)cc1 45707530 WIHDURDMYANVJP-LLVKDONJSA-N 324.406 0.896 30 40 DCEB CC1(C)OB(c2csc(-n3ncccc3=O)n2)OC1(C)C 198018819 VHOZQQDSXJWJAK-UHFFFAOYSA-N 305.168 0.988 30 40 DCEB CCOc1ccc(S(=O)(=O)NCCC(=O)OCC#N)cc1 5980429 JAOTVVJCFKYNKB-UHFFFAOYSA-N 312.347 0.820 30 40 DCEB COCCNC(=O)CN1C(=O)CS/C1=C\C(=O)C(C)(C)C 6882100 YZEURHMKQKCPAI-QPEQYQDCSA-N 314.407 0.781 30 40 DCEB C[C@H](NC(N)=O)C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 69772592 GFWNLWUOUPPTGJ-JTQLQIEISA-N 319.340 0.403 30 40 DCEB COC[C@@H](C)N/C(N)=N/Cc1cccnc1N1CCN(C)CC1 71847264 XOVIJEGQZHLGFG-CYBMUJFWSA-N 320.441 0.273 30 40 DCEB C=CCN1C(=O)CO[C@H]2CN(C(=O)c3cccc(C)n3)C[C@@H]21 96246319 IJCDQPNOMRMYCL-KBPBESRZSA-N 301.346 0.628 30 40 DCEB C=C(C)C(=O)Nc1cccc(S(=O)(=O)NS(C)(=O)=O)c1 148231799 PTJLBSITNWPUPN-UHFFFAOYSA-N 318.376 0.439 30 40 DCEB C=CCCO[C@@H](C)C(=O)NCc1cccc(S(N)(=O)=O)c1 66313981 WPWFACHHZMMMOI-NSHDSACASA-N 312.391 0.931 30 40 DCEB CN(C)C(=O)[C@H]1CCCN1c1ncnc2c1cnn2CCC#N 97200206 WSGUNIPBYMXFDM-GFCCVEGCSA-N 313.365 0.797 30 40 DCEB Cc1nnc(N/N=C/c2ccc(N3CCOCC3)cc2)n1N 408719949 HUGAWIAMYQTVJP-MHWRWJLKSA-N 301.354 0.583 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@H]21 1565541583 AHAVYWQZWGDXSI-ZIAGYGMSSA-N 319.336 0.387 30 40 DCEB C[C@@](C#N)(NC(=O)CN1CCO[C@H](Cn2cccn2)C1)C1CC1 69375719 WTNVKJFWYZOJMK-HOCLYGCPSA-N 317.393 0.392 30 40 DCEB CC[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCN1C[C@@H](C)O 75129407 BOXNIWWIYVFNOK-UNEWFSDZSA-N 322.453 0.572 30 40 DCEB O=C1c2ccccc2[C@@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])C2 100211169 MCDCJCYYRVTPND-KBPBESRZSA-N 321.289 0.068 30 40 DCEB N#Cc1ccnc(N2CCC[C@H](C(=O)N3CCOCC3)C2)n1 1888850261 FBSIHHITMYHIQW-LBPRGKRZSA-N 301.350 0.423 30 40 DCEB CCOC(=O)[C@H](CS)NC(=O)c1nn(C)c(C)c1[N+](=O)[O-] 6739797 YTCUGANZWWBMBY-ZETCQYMHSA-N 316.339 0.228 30 40 DCEB O=C1Nc2ccccc2/C1=N\NC(=S)NC[C@H]1CCCO1 18121759 GFFUMQHNKIWPQY-SECBINFHSA-N 304.375 0.986 30 40 DCEB C=CCN/C(=N/CCC(=O)N1CCCCC1)N1CCOCC1 72272461 ZXEKRLFDTXFNCN-UHFFFAOYSA-N 308.426 0.853 30 40 DCEB Cc1nn(C)c(C)c1/C=C/C(=O)c1c(O)[nH]c(=O)sc1=O 36621287 GUEGOICVSZIBQW-SNAWJCMRSA-N 307.331 0.749 30 40 DCEB Cc1n[nH]c(C)c1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225802936 YPEDIZKSAIAKBQ-NSHDSACASA-N 312.333 0.982 30 40 DCEB N#CCC(=O)NCc1nnc2n1CCN(Cc1ccco1)C2 96058929 HBEBBKZVANEQEJ-UHFFFAOYSA-N 300.322 0.417 30 40 DCEB C[C@H](O)CN1CCN(CC(=O)N(C)C2(C#N)CCCCC2)CC1 69652353 SRQGNHYCFMQWBT-HNNXBMFYSA-N 322.453 0.670 30 40 DCEB N#C[C@H]1CCCN(C(=O)Cn2ncc(N3CCCC3)cc2=O)C1 19536177 DSYNULQWDOUWLJ-CYBMUJFWSA-N 315.377 0.606 30 40 DCEB CS(=O)(=O)O[C@@H]1CSC[C@@H]1NC(=O)c1ccccc1 2119307 XKAIZQVEFDBPBX-WDEREUQCSA-N 301.389 0.877 30 40 DCEB biogenic N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC2CC2)cc1 3429315 SSPACEQYYPDWRC-UHFFFAOYSA-N 301.302 0.974 30 40 DCEB Cc1cc2nc(N=C3NCN(CCO)CN3)nc(C)c2cc1C 19330325 NOOJGPQUDSJAPP-UHFFFAOYSA-N 314.393 0.945 30 40 DCEB C#CCCN1CCN(Cc2cnc(N3CCOCC3)nc2)CC1 22026612 AHOHTVPXYSLESC-UHFFFAOYSA-N 315.421 0.454 30 40 DCEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)NC2CCCCC2)c1=O 31456112 GJOQGUKHACUXAV-UHFFFAOYSA-N 316.361 0.665 30 40 DCEB N#Cc1ccnc(N2CCN(C(=O)[C@H]3CCC(=O)NC3)CC2)c1 48272272 INCZFOBYHMVTKJ-ZDUSSCGKSA-N 313.361 0.128 30 40 DCEB C#CCNC(=O)[C@@H](C)N1CCC([C@H](O)c2nccn2C)CC1 89925818 DTLVNYQDLMAIDU-OCCSQVGLSA-N 304.394 0.303 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]21 1565551558 OYXPQWQYMVKJPP-GHMZBOCLSA-N 300.305 0.656 30 40 DCEB C#CCOc1cc(OC)ccc1C=C1C(=O)NC(=S)NC1=O 408875608 KPPDEWPZSTYAGR-UHFFFAOYSA-N 316.338 0.622 30 40 DCEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cnccn2)C1 225483382 SWAMUESNRZGAMA-LLVKDONJSA-N 310.317 0.822 30 40 DCEB N#C[C@@H](C(=O)[C@H]1CCCN(C(=O)C2CC2)C1)C(=O)N1CCCC1 100871118 PNKKOGTYMCPNAS-KBPBESRZSA-N 317.389 0.966 30 40 DCEB O=C1CSCN1C/C(O)=N/c1nc(-c2ccccn2)n[nH]1 53524322 LOKKMTRCGZBSEB-UHFFFAOYSA-N 304.335 0.988 30 40 DCEB CCOC(=O)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 10152830 CUKCDYXIQVTDPG-UHFFFAOYSA-N 314.305 0.652 30 40 DCEB CNc1c(/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)[nH]c(=O)n1C 100273193 MXGLEMQLDLVMKW-VIZOYTHASA-N 303.278 0.774 30 40 DCEB C=CCNC(=O)C(=O)NCc1nc(Cc2ccccc2)no1 58048914 KOTAPUAQEATCMF-UHFFFAOYSA-N 300.318 0.579 30 40 DCEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@@H]1CCS(=O)(=O)C1 44719578 OMILYXDCGUIITD-AAEUAGOBSA-N 322.386 0.876 30 40 DCEB Cc1cc(N2CCOCC2)nc(N2CCN(C)CC2)c1C#N 71279539 LFNPCYTTWFVZCY-UHFFFAOYSA-N 301.394 0.850 30 40 DCEB CCCCOC(=O)[C@@H](C)O/N=C(\C(=O)O)c1nsc(N)n1 34092475 HBJZQUOXCNYJOA-BMKZCKETSA-N 316.339 0.657 30 40 DCEB CS(=O)(=O)O[C@@H]1C[C@H]2C=C[C@H]3C[C@@H](OS(C)(=O)=O)C1C23 101139057 SEXBKQSVCJOHKI-AJNFLOCTSA-N 322.404 0.518 30 40 DCEB COCCn1c(=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21 2353478 VVUVCKGXILACPT-UHFFFAOYSA-N 310.313 0.836 30 40 DCEB Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1 35016019 FGJZRMSVFCYGGE-FDYHWXHSSA-N 300.332 0.227 30 40 DCEB O=C1Oc2ccccc2C(=O)/C1=C\N[C@@H]1CCS(=O)(=O)C1 1547200787 FTWPXQHZWFGZMF-MXFUOJGSSA-N 307.327 0.449 30 40 DCEB COc1ccc([C@H]2C[C@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 13143174 TUBSHGMYUSIEGO-UNEWFSDZSA-N 322.324 0.935 30 40 DCEB Cc1nc2n(n1)C[C@H](NCC(=O)N[C@@](C)(C#N)C1CC1)CC2 72268054 QYZHBNPPPCYHAU-DOMZBBRYSA-N 302.382 0.299 30 40 DCEB Cc1n[nH]cc1C/N=C(/O)N1CCO[C@@H](CN(C)CC(=N)O)C1 331003203 XYRYYWPXLBEGHP-LBPRGKRZSA-N 324.385 0.300 30 40 DCEB CN1CCN(CC#N)C(=O)C12CCN(Cc1cccnc1)CC2 96230113 QTVQGGDLJCIMOD-UHFFFAOYSA-N 313.405 0.714 30 40 DCEB C#CCNC(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(OC)cc1 48365845 VSYJZSHRUOVQBH-OAHLLOKOSA-N 315.373 0.848 30 40 DCEB COCC(=O)N1CCN(c2snc(Cl)c2C#N)CC1 48562208 YEPSNBARROPMAA-UHFFFAOYSA-N 300.771 0.963 30 40 DCEB C=CCCO[C@H](C)C(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1 83888373 NAPNAMDSZULNGK-CHWSQXEVSA-N 319.423 0.630 30 40 DCEB C[C@@]12C=C[C@](CO)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 229803879 FDWGAHNJQCATRA-OSRSDYAFSA-N 310.309 0.754 30 40 DCEB CC(/C=N/N(C)C1=NCCCCN1)=N/N(C)C1=NCCCCN1 5502802 ZGFMHFZXWIGQJV-STLXZYOISA-N 320.445 0.691 30 40 DCEB COc1cccc([C@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c1 100157876 UBYHRJXKBPDDTK-AEGPPILISA-N 310.313 0.884 30 40 DCEB CCOCCC(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C 160884863 ZOPXXEKMYKLFQE-LBPRGKRZSA-N 303.366 0.812 30 40 DCEB C=CCN1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 5269832 DRTHRFADDDIKEI-SCADTSMHSA-N 302.421 0.925 30 40 DCEB CCOC(=O)/C=c1/s/c(=C\c2cccc(C#N)c2)c(=O)n1C 96939790 FKRCWMRIUJHWKN-NBPWYHHBSA-N 314.366 0.491 30 40 DCEB CC(C)[C@@H](C#N)N1CCN(C(=O)Cn2ccnc2C#N)CC1 97053532 SVXMZUKBNWLEMT-CYBMUJFWSA-N 300.366 0.447 30 40 DCEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCOC 408707749 DMFTYSLDXUBZOF-UHFFFAOYSA-N 319.361 0.694 30 40 DCEB C=CCn1c(C)nnc1SCC(=O)NC(=O)NCCOC 8936517 MVLJTBJITFWJCR-UHFFFAOYSA-N 313.383 0.337 30 40 DCEB C=CCN1C(=O)C(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O 6590366 VUQOPKBFQIKYCT-UHFFFAOYSA-N 316.269 0.575 30 40 DCEB COCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 8412560 ZTLMUOFPWRCJAG-UHFFFAOYSA-N 323.374 0.038 30 40 DCEB O=C1Nc2ccccc2/C1=N\NC(=S)NC[C@@H]1CCCO1 18121757 GFFUMQHNKIWPQY-VIFPVBQESA-N 304.375 0.986 30 40 DCEB COCCN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)C[C@H]1C 69841349 JVACHSIUWZFHTE-CJNGLKHVSA-N 308.426 0.447 30 40 DCEB N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2O)c1 77263995 AWBDLTFKHNESNR-OAGGEKHMSA-N 315.373 0.302 30 40 DCEB biogenic,in-vitro C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1 89261608 DJDRBLJWNHGFOB-OWCLPIDISA-N 321.421 0.673 30 40 DCEB C[C@H](c1cccc(C#N)c1)N1CCN(CCS(N)(=O)=O)CC1 186282093 SRIQKDBGTUQZCZ-CYBMUJFWSA-N 322.434 0.525 30 40 DCEB Cc1cnc(CN(C)[C@@H]2CCN(CC(=O)N(C)CCC#N)C2)o1 84258661 QPULCTKTPMRHIJ-CQSZACIVSA-N 319.409 0.861 30 40 DCEB COc1cc(C=NNc2nncn2N)cc([N+](=O)[O-])c1OC 16195303 RKUOQXONXNMUCH-UHFFFAOYSA-N 307.270 0.363 30 40 DCEB CC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)N(C)CCC#N 71880497 XFYLTQIFQZIDHY-CABCVRRESA-N 306.410 0.834 30 40 DCEB N#Cc1nccnc1N1CCC(Oc2ccnc(C(N)=O)c2)CC1 92946033 NDMKMAQEFITNAW-UHFFFAOYSA-N 324.344 0.890 30 40 DCEB C=CCN1C(=O)CO[C@H]2CN(C(=O)c3cccc(C)n3)C[C@H]21 96246318 IJCDQPNOMRMYCL-KGLIPLIRSA-N 301.346 0.628 30 40 DCEB N#Cc1ccc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)nc1 1888834363 RMUCRCOQNMVJDT-CYBMUJFWSA-N 318.402 0.734 30 40 DCEB C[C@@H]1CCCCN1C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 31456527 AAWZCOMHJNLRGC-LLVKDONJSA-N 316.361 0.618 30 40 DCEB CN(C)CCCNC(=S)N/N=C1\C(=O)N(C)c2ccccc21 38429510 VWRYMBDJWCMHGJ-LGMDPLHJSA-N 319.434 0.783 30 40 DCEB O=C(O)[C@H](CCS)n1ccc2c(cnc3ncnn32)c1=O 38784251 WTLUZGMKIVMQNN-VIFPVBQESA-N 305.319 0.385 30 40 DCEB C=CC[C@@H]1N(CCCOC)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3 239562544 BZHVGNCPPJLVLZ-ZUSNOYAUSA-N 307.346 0.834 30 40 DCEB C=CCNC(=O)NC(=O)COC(=O)c1cc(OC)ccc1OC 5081572 FBSGMXWPLRYEGS-UHFFFAOYSA-N 322.317 0.872 30 40 DCEB CC(C)[C@@](C)(C#N)NC(=O)Cn1nnn(-c2cccs2)c1=O 10813314 FWZBXUFLQXEPSE-CYBMUJFWSA-N 320.378 0.545 30 40 DCEB C=CCN1C(=O)NC(=O)/C(=C\Nc2ccccc2C(=O)O)C1=O 209854191 ZHPVESCURVKKOC-CSKARUKUSA-N 315.285 0.945 30 40 DCEB CN1CCN(CC#CCOC2CCN(C(=O)C3CC3)CC2)CC1 1888842839 NFTIDGRQSXNXQA-UHFFFAOYSA-N 319.449 0.655 30 40 DCEB CC(C)[C@](C)(C#N)NC(=O)Cn1c(-c2cccnc2)noc1=O 69532846 HYUNXXYAOOZMBV-HNNXBMFYSA-N 315.333 0.953 30 40 DCEB CC(C)N1C(=O)N[C@@]2(CCN(CCn3cc(C#N)cn3)C2)C1=O 84597381 GFMIPGDPGKUOBO-OAHLLOKOSA-N 316.365 0.159 30 40 DCEB C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1cnn(C)c1 96068717 JVYNXKGCCYNILG-AWEZNQCLSA-N 302.382 0.851 30 40 DCEB CC(=O)NC1=CC(=O)[C@H]2CC(C)=C3[C@@H](CCS3(=O)=O)[C@@H]2C1=O 103217369 RLZYDTPAYBFXDE-CWSCBRNRSA-N 323.370 0.503 30 40 DCEB N#CCCN(CCC#N)C(=O)Cn1cc([N+](=O)[O-])ccc1=O 31671665 QWEKRLDPJMXSTJ-UHFFFAOYSA-N 303.278 0.412 30 40 DCEB Cc1cc(C(=O)O)ccc1N/N=C1/C(=O)NC(=S)N=C1O 38290757 VWDVHYMGCGLSKF-UHFFFAOYSA-N 306.303 0.832 30 40 DCEB N#Cc1ccnc(N2CCN(C(=O)Cn3ccccc3=O)CC2)c1 43482936 VRTCAZAYVMBWOE-UHFFFAOYSA-N 323.356 0.464 30 40 DCEB C=C(C)Cn1c(=O)n(CCO)c(=O)c2cc(OC)c(OC)cc21 70666176 LOXPVTSYRNNZDH-UHFFFAOYSA-N 320.345 0.749 30 40 DCEB biogenic N#CC12C3[C@H]4C5[C@H]3[C@H]1C([C@H]42)n1c(=O)n(-c2ccccc2)c(=O)n15 100759008 DLFHPYYYIIHRHQ-DKDPZZSSSA-N 304.309 0.542 30 40 DCEB C=CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C1CCCC1 53316271 VTAOKGBSUOELMM-UHFFFAOYSA-N 320.393 0.280 30 40 DCEB CCOC(=O)COc1cc(/C=N/NC(N)=S)ccc1OC 6954877 NBIWISKHXXRPJB-VIZOYTHASA-N 311.363 0.804 30 40 DCEB CN1CCN(C(=O)COC(=O)c2ccc(C#N)cc2F)CC1 8091749 LTNQFFYDVGMFEJ-UHFFFAOYSA-N 305.309 0.628 30 40 DCEB C#CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 14231875 GTCOMSNBMBEUPX-UHFFFAOYSA-N 322.386 0.843 30 40 DCEB COc1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3[nH]2)c(O)c1 6024891 NROSRDJMZIHUOM-FZSIALSZSA-N 300.278 0.806 30 40 DCEB CN(C)c1ccc(/C=N/c2c(N)n(C)c(=O)n(C)c2=O)cc1 17104323 PFUYLUZKAKZSRF-RQZCQDPDSA-N 301.350 0.483 30 40 DCEB Cc1nc(SCC(=O)N2CCNC(=O)C2)c(C#N)c(C)c1C 24975783 JNOZMTDRPDOUCA-UHFFFAOYSA-N 318.402 0.929 30 40 DCEB N#Cc1cccc(NC(=O)CN2C(=O)C(=O)N(C3CC3)C2=O)c1 32689117 WREUQHFWGPAWDL-UHFFFAOYSA-N 312.285 0.450 30 40 DCEB Cn1cc(/C=C/C(=O)OCC#Cc2ccccc2)c(=O)n(C)c1=O 56231751 OPGNFMOUNHSMHW-ZHACJKMWSA-N 324.336 0.692 30 40 DCEB C=CCN1CCN(C)C(=O)[C@]12CCN(Cc1cnn(C)c1)C2 96229568 YNGVPMVBPZDMGH-MRXNPFEDSA-N 303.410 0.325 30 40 DCEB N#C[C@@]12[C@@H]3[C@@H]4[C@@H]1n1c(=O)n(-c5ccccc5)c(=O)n1[C@@H]1[C@@H]4[C@@H]3[C@@H]12 104284492 VMXWMNBAHBHUAA-XOASOGGTSA-N 304.309 0.542 30 40 DCEB COC(=O)c1ccc2c(O)nc(Cn3cnc(C#N)n3)nc2c1 21914332 FGDBQEXNHCFDQT-UHFFFAOYSA-N 310.273 0.633 30 40 DCEB CCS(=O)(=O)[C@@H](CO)/C(=N/O)c1cccc([N+](=O)[O-])c1 96524683 FLIFLKUACGERLW-IUZMTQGWSA-N 302.308 0.569 30 40 DCEB CCCCCCCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C 97961270 CKXZNFSBCDPUBS-UHFFFAOYSA-N 323.397 0.798 30 40 DCEB COCCN(CCOC)C(=O)COC(=O)c1ccc(C#N)cc1 3318642 HLSPJWACPCKAHH-UHFFFAOYSA-N 320.345 0.836 30 40 DCEB COC(=O)[C@]1(CC(=O)C(C)(C)C)NC(=S)NC(=O)[C@@H]1C#N 5713524 UDYJSHVPJGVVTP-WPPNPWJKSA-N 311.363 0.048 30 40 DCEB N#CCc1ccc(OCC(=O)N2CCN(CCO)CC2)cc1 75572803 ARZYTVAKEYGVBZ-UHFFFAOYSA-N 303.362 0.268 30 40 DCEB CN1CCN(c2ccc(/C=N/n3cnnc3)cc2[N+](=O)[O-])CC1 4619114 JRYLVUVQQGXGFC-RQZCQDPDSA-N 315.337 0.820 30 40 DCEB NC1=C(c2nc3ccccc3s2)C(=O)CN1CCOCCO 6787923 BFLAWRPWNOTZCL-UHFFFAOYSA-N 319.386 0.817 30 40 DCEB CN1C(=O)C(=NNc2cccc(C(=O)O)c2)C(=O)N(C)C1=O 38290762 PLGJQFCLUFUKFU-UHFFFAOYSA-N 304.262 0.203 30 40 DCEB Cc1cc(N2CCN(c3nccnc3C#N)CC2)nc(N(C)C)n1 1889089304 JAIXPKTULKCVKL-UHFFFAOYSA-N 324.392 0.839 30 40 DCEB CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N/NC(N)=S)c1 13764408 RRRTUEKLXRJXPD-UHFFFAOYSA-O 308.412 0.443 30 40 DCEB CCOC(=O)N1CCN(/C(N)=N/c2nc(C)cc(C)n2)CC1 19920846 CSYWJLRPMACWAG-UHFFFAOYSA-N 306.370 0.814 30 40 DCEB C=CCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 38537666 GEZBUDCAOHDWMT-UHFFFAOYSA-N 324.402 0.950 30 40 DCEB COCCN1C(=O)CO[C@H]2CN(Cc3cccc(C#N)c3)C[C@H]21 67897275 BGWAUGZRKFEHBY-CVEARBPZSA-N 315.373 0.616 30 40 DCEB biogenic,in-vitro N#C[C@@]12[C@@H]3[C@H]4[C@H]5[C@H]4[C@H]1n1c(=O)n(-c4ccccc4)c(=O)n1[C@H]5[C@H]32 104284445 QEPCQZQGDIKQOM-HIGIXTASSA-N 304.309 0.542 30 40 DCEB C=CCOCc1nn(C)c2c1CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2 1142639900 DEUIZXAKCBYBFK-VIKVFOODSA-N 317.389 0.900 30 40 DCEB CS(=O)(=O)N1NC(=N)/C(=N/Nc2ccc(Cl)cc2)C1=N 4478179 COWNXPAONXKIBX-YBPNIDACSA-N 314.758 0.842 30 40 DCEB C=CCNC(=O)COCC(=O)N1CCN(c2ccccc2)CC1 13943984 QDHUKRABXCNOAV-UHFFFAOYSA-N 317.389 0.654 30 40 DCEB CS(=O)(=O)N1CCC(CNC(=O)c2cccc(C#N)c2)CC1 43979542 NGPMAWAGDQSQKH-UHFFFAOYSA-N 321.402 0.960 30 40 DCEB C#CCNC(=O)CN1CCCN(C(=O)[C@H]2CC=CCC2)CC1 69924480 KXUZODATCNVRTG-HNNXBMFYSA-N 303.406 0.626 30 40 DCEB O=c1[nH]c2ccccc2cc1/C=N/C12CN3CN(CN(C3)C1)C2 79480310 AVHJHUHFKPVZNI-NGYBGAFCSA-N 309.373 0.505 30 40 DCEB C=CCn1c(=O)c2c(nc(N3CCCCC3)n2C)n(C)c1=O 42117 DZZJOKQYVMRDNS-UHFFFAOYSA-N 303.366 0.610 30 40 DCEB CCN1C(=O)C(=O)N(CC(=O)NC2(C#N)CCCCCC2)C1=O 42697006 QSGVEYQRAHZYNN-UHFFFAOYSA-N 320.349 0.530 30 40 DCEB N#CCC[C@H](C(=O)O)C(=O)CN1C(=O)c2ccccc2C1=O 1707590 PQYFHQJOLIUTID-NSHDSACASA-N 300.270 0.856 30 40 DCEB C=CCn1c(S)nc2cc(C(=O)NCCO)ccc2c1=O 104941117 JGBWHGRPCVJBLQ-UHFFFAOYSA-N 305.359 0.593 30 40 DCEB COc1ccc(/C=N/Nc2nc(=O)c(C)n[nH]2)cc1[N+](=O)[O-] 3947101 UEVRQZPGRIOZQD-AWNIVKPZSA-N 304.266 0.836 30 40 DCEB CCOC(=O)[C@@H]1N=C(NN=C(C)C)S[C@@H]1C(=O)OCC 255188230 JBHPPLSBRAHOPJ-BDAKNGLRSA-N 301.368 0.938 30 40 DCEB C[C@]1(c2ccc(-n3cnnn3)cc2)NC(=O)N(CCC#N)C1=O 58390467 TVLZVRKSPGGOEF-CQSZACIVSA-N 311.305 0.343 30 40 DCEB COc1cccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)c1 9691888 KQTOSIXLUXHLKE-UHFFFAOYSA-N 314.345 0.601 30 40 DCEB O=C1CC(O)(O)Cc2nc(/N=C(\O)CN3CCCC3)sc21 32117928 KNZANXIAOIZLDP-UHFFFAOYSA-N 311.363 0.637 30 40 DCEB C=CCNC(=O)NC(=O)CN1CCN(c2ccc(F)cc2)CC1 35361638 XTLYBJGXMUMFST-UHFFFAOYSA-N 320.368 0.960 30 40 DCEB CC[C@@H](C)NC(=O)CN1CCN(c2ccc(C#N)cn2)CC1 12921805 WEEAPBBQFHBHKS-CYBMUJFWSA-N 301.394 0.990 30 40 DCEB C=CCN1CCN(C)C2(CCN(C(=O)c3ccno3)CC2)C1=O 96077148 UAJMZKADXXTITN-UHFFFAOYSA-N 318.377 0.609 30 40 DCEB Cn1c(=O)c2c(nc(N3CCCCC3)n2CCC#N)n(C)c1=O 13785225 SMDGHFLAMPHKPS-UHFFFAOYSA-N 316.365 0.338 30 40 DCEB CN1C(=O)C(=NNc2ccc(C(=O)O)cc2)C(=O)N(C)C1=O 38290760 SCACJYRVIAQJST-UHFFFAOYSA-N 304.262 0.203 30 40 DCEB C#CCNC(=O)CNC(=O)Nc1cc(C)ccc1S(C)(=O)=O 51641326 DDKSNLVWKKGCJP-UHFFFAOYSA-N 323.374 0.269 30 40 DCEB CC1=NN(C(N)=S)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1 100005929 HQEZFIFCWLOOHF-NTEUORMPSA-N 306.307 0.824 30 40 DCEB Cn1cc(CCC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1 54842534 HZTQSGCHZIIYSP-UHFFFAOYSA-N 324.388 0.968 30 40 DCEB Oc1ccc(/C=N/NC(=S)NCCCN2CCOCC2)cc1 25357598 IWMRCBUCSCOZDJ-SFQUDFHCSA-N 322.434 0.913 30 40 DCEB N#Cc1c(F)cccc1NCC(=O)N[C@@H]1CCS(=O)(=O)C1 58341458 NZOORQFGICOINI-SECBINFHSA-N 311.338 0.413 30 40 DCEB Cc1nn(C(C)(C)C)c(=O)n1CC(=O)N[C@](C)(C#N)C1CC1 95997494 CGDLVRPZBHQSIC-OAHLLOKOSA-N 305.382 0.917 30 40 DCEB N#CC1(OC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)CCC1 75109499 AUMRUEPCBKICCI-UHFFFAOYSA-N 307.331 0.473 30 40 DCEB C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H]2CCOC2=O)cc1 32868706 OJHGBDMABACIFO-GFCCVEGCSA-N 323.326 0.070 30 40 DCEB O=C1c2ccccc2[C@@]2([N+](=O)[O-])CN(CCO)C[C@]1([N+](=O)[O-])C2 33821810 MCDCJCYYRVTPND-UONOGXRCSA-N 321.289 0.068 30 40 DCEB CN(C)CCN1CCC(CNC(=O)c2ccc(C#N)cn2)CC1 71907647 QJUVHSVQBQPURO-UHFFFAOYSA-N 315.421 0.957 30 40 DCEB C[C@H](C(=O)N(C)CCC#N)N1CCCC[C@@H]1CN1CCOCC1 75968906 FPFWABMRFOKWKZ-HZPDHXFCSA-N 322.453 0.934 30 40 DCEB N#Cc1ccc(C(=O)Nc2ccc(C[C@H]3NC(=O)NC3=O)cc2)[nH]1 91750541 BMMNPTLCQJCKJB-CYBMUJFWSA-N 323.312 0.889 30 40 DCEB CN(C)S(=O)(=O)N(C)CCOC(=O)c1cccc(C#N)c1 78715105 LRHUKWSBCNLFCQ-UHFFFAOYSA-N 311.363 0.453 30 40 DCEB N#CCn1nc2c(=O)n(-c3ccc(F)c(Cl)c3)ccn2c1=O 2298124447 BNIVBZZVEUTWFH-UHFFFAOYSA-N 319.683 0.963 30 40 DCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CC[C@@H](C(N)=O)C1 53892612 CNXPZKOSDNYTCO-LLVKDONJSA-N 316.361 0.130 30 40 DCEB COc1cc(/C=N/Nc2cn[nH]c(=O)n2)cc([N+](=O)[O-])c1O 36103561 UHIUDKDCKYIHQY-UUILKARUSA-N 306.238 0.233 30 40 DCEB O=C(CSC(=S)N1CCOCC1)/N=C1\NC(=O)CS1 8968778 QOCQTLDORBTKPU-UHFFFAOYSA-N 319.433 0.082 30 40 DCEB C#CCNC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 9834063 WFKQAWNMYQWXKB-ZDUSSCGKSA-N 322.386 0.507 30 40 DCEB CN1CCC(C#N)(NC(=O)CN2Cc3ccccc3C2=O)CC1 518818008 RXTIPSMJFKTNMT-UHFFFAOYSA-N 312.373 0.747 30 40 DCEB COCCS(=O)(=O)/N=C(\c1ccccc1)N1CCOCC1 226753081 YMEIBKPFLMYGSE-CCEZHUSRSA-N 312.391 0.742 30 40 DCEB CCc1nn(C)c(CC)c1S(=O)(=O)Nc1n[nH]cc1C#N 91052526 DRZGNHLSUJKYFV-UHFFFAOYSA-N 308.367 0.940 30 40 DCEB C=CCc1cccc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1[C@@H]2OC 257314229 UVYHEVFBVXFAHO-CDSWZMAWSA-N 322.357 0.550 30 40 DCEB CC(=O)C(=NNc1[nH]cnc1C(=O)N1CCCCC1)C(C)=O 5799102 LGUQQQWCSCMTTD-UHFFFAOYSA-N 305.338 0.982 30 40 DCEB N#Cc1ccccc1N1CCCN(C(=O)[C@H]2CNC(=O)N2)CC1 89809527 PVGIAZVQVCQMBK-CYBMUJFWSA-N 313.361 0.278 30 40 DCEB C[C@@H](Sc1nc(N)nc(N)n1)C(=O)NC1(C#N)CCCCC1 7780304 BAKQWXQELQSYSY-MRVPVSSYSA-N 321.410 0.859 30 40 DCEB N#Cc1ccc(OCC(=O)N2CC[C@@H](N3CCOCC3)C2)cc1 105569266 VXQGNXKZIDVDEB-OAHLLOKOSA-N 315.373 0.870 30 40 DCEB CNC(=O)[C@@H](CC(C)C)NC(=O)CN(C)c1ccc(C#N)cn1 65588137 RULXLYDGXJWREI-CYBMUJFWSA-N 317.393 0.666 30 40 DCEB N#Cc1nc(-c2ccco2)oc1N1CCN(S(N)(=O)=O)CC1 65614012 QFTYKUBQTQVHLN-UHFFFAOYSA-N 323.334 0.132 30 40 DCEB CC(=O)N1C(=O)/C(=N\N=C2/NC(=O)CS2)c2ccccc21 4603507 NUSTWIKBYDIWLK-PTNGSMBKSA-N 302.315 0.503 30 40 DCEB C=C1CC[C@H]2[C@@H](OC(=O)[C@]2(O)COC(C)=O)[C@H]2C(=C)[C@@H](O)C[C@@H]12 5496451 XIVYFPUTCCJWCJ-HPEALNBZSA-N 322.357 0.725 30 40 DCEB biogenic,in-vitro Cc1ccc(C(=O)O)cc1NN=C1C(=O)N(C)C(=O)N(C)C1=O 38290771 XINJKPBETRHGOI-UHFFFAOYSA-N 318.289 0.512 30 40 DCEB C[C@H](O)CN1CCN(C(=O)[C@@H](C)Oc2ccccc2C#N)CC1 71871200 NSCYMINTVGOSLA-UONOGXRCSA-N 317.389 0.851 30 40 DCEB CN(CCC#N)C(=O)COC(=O)c1ccc(NC(N)=O)cc1 3325186 FECSVIRTVKOYBZ-UHFFFAOYSA-N 304.306 0.706 30 40 DCEB C[C@@H]1C[C@H](N2CCOCC2)CN1/C(O)=N/Cc1ncn(C)n1 329243673 TVISLKJMMAMZMA-NEPJUHHUSA-N 308.386 0.024 30 40 DCEB COC(=O)CN1C(C(C)=O)=C(O)c2ccccc2S1(=O)=O 20621979 HQSGPPTVVRBHFC-UHFFFAOYSA-N 311.315 0.680 30 40 DCEB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)Cn1cnc(C#N)n1 14143957 RLJFUOQJUNHOSA-JTQLQIEISA-N 310.317 0.914 30 40 DCEB Cn1c(NCCCOCC(F)(F)F)c(C#N)c(=O)n(C)c1=O 40501245 BRXLGKXCPKMROY-UHFFFAOYSA-N 320.271 0.337 30 40 DCEB C=CC[N+]1(CC(=O)OC)CC[N+](CC=C)(CC(=O)OC)CC1 5007439 QXMYEXIEECVHHX-UHFFFAOYSA-N 312.410 0.352 30 40 DCEB CN(CC1CN(c2cc(C#N)ccn2)C1)S(=O)(=O)C1CC1 1888849830 XTQLSDJAQSXIFD-UHFFFAOYSA-N 306.391 0.813 30 40 DCEB C#Cc1cccc(NCC(=O)N2CCN(S(C)(=O)=O)CC2)c1 56018512 OJBRIXJQHALXQO-UHFFFAOYSA-N 321.402 0.184 30 40 DCEB COc1cc(-c2[nH]c(=O)[nH]c(=O)c2C#N)cc(OC)c1OC 59386147 SGVVLDJFRAQPHZ-UHFFFAOYSA-N 303.274 0.628 30 40 DCEB C#CCOc1ccc(CCNC(=O)NCC[S@@](C)=O)cc1 95398074 GEYPJEPEYAJADE-NRFANRHFSA-N 308.403 0.919 30 40 DCEB CC(C)[C@](C)(C#N)NC(=O)CN1CC[C@H](CN2CCOCC2)C1 96424603 VOYDEGBTXCQRHL-WBVHZDCISA-N 322.453 0.695 30 40 DCEB COc1ccc(OC)c(N/N=C2/C(=O)N(C(N)=S)N=C2C)c1 104108112 GDJCHUQXOHLXAZ-LFIBNONCSA-N 321.362 0.933 30 40 DCEB CSc1ncc(C#N)c(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889077245 SZDADWLVGHRSKC-LLVKDONJSA-N 319.390 0.554 30 40 DCEB C=C1O[C@H](n2cnc3c(N)[n+]([O-])cnc32)[C@@H]2OC(C)(C)O[C@@H]12 5161161 FEVHDWRJMUTSOR-SBMIAAHKSA-N 305.294 0.210 30 40 DCEB C[C@@H](OC(=O)CCCNC(N)=O)C(=O)Nc1ccccc1C#N 12590078 LEZKAGWNFUJBNR-SNVBAGLBSA-N 318.333 0.877 30 40 DCEB CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14880349 QFAPUKLCALRPLH-VYDRJRHOSA-N 306.399 0.554 30 40 DCEB C[C@H]1CN(S(=O)(=O)CCNc2ncccc2C#N)C[C@@H](C)O1 40520193 FHINTJMBFVTKRI-TXEJJXNPSA-N 324.406 0.804 30 40 DCEB C#CCn1/c(=N/C(C)=O)sc2cc(S(N)(=O)=O)ccc21 100875492 TVXANBOUXQEJPO-OWBHPGMISA-N 309.372 0.431 30 40 DCEB O=C1N=C2SCCN2C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1 101093316 QVRPAJMEJGZHKW-DHDCSXOGSA-N 319.302 0.834 30 40 DCEB C[C@@H]1CCCN(/C(=N\C[C@@H]2CCCO2)NCC(=O)N(C)C)C1 195532351 JIXDAGFPOMMMKK-KGLIPLIRSA-N 310.442 0.931 30 40 DCEB CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccc(CC#N)cc1 225960255 RALMAXDYZLAHFL-UHFFFAOYSA-N 310.379 0.429 30 40 DCEB CS(=O)(=O)N1CCCN(CCOc2ccc(C#N)cc2)CC1 43067219 RUVQXUMBKWUZCR-UHFFFAOYSA-N 323.418 0.904 30 40 DCEB CN1CCN(C(=O)C2CCN(c3ncccc3C#N)CC2)CC1 52161187 ISFGXRKFOSHCTL-UHFFFAOYSA-N 313.405 0.944 30 40 DCEB CNC(=O)NC(=O)CN1CCCN(c2ccc(C#N)cc2)CC1 52799632 ZJHDUQGVUAGNST-UHFFFAOYSA-N 315.377 0.526 30 40 DCEB Cn1cc(N2CC[C@H](NC(=O)c3ccc(C#N)cc3)C2=O)cn1 72287332 QLXORHYSXSKDRX-AWEZNQCLSA-N 309.329 0.827 30 40 DCEB CN1CCN(S(=O)(=O)/N=C(\O)c2c[nH]c3ccccc23)CC1 20573110 WQWMGYLGKUCOBW-UHFFFAOYSA-N 322.390 0.965 30 40 DCEB CS(=O)(=O)/N=C(\O)[C@H]1CC(=O)N(CCc2ccccc2)C1 48479492 GZWDRDPYYNBDMI-LBPRGKRZSA-N 310.375 0.994 30 40 DCEB C=CCNC(=O)CN1CCN(C(=O)Nc2ccncc2)CC1 69568856 WHHPTKQUWMKYFC-UHFFFAOYSA-N 303.366 0.533 30 40 DCEB N#Cc1ccsc1NC(=O)CN[C@@H]1CCc2ncnn2C1 69951210 FYYOCUCJYPSMAX-SNVBAGLBSA-N 302.363 0.754 30 40 DCEB Cn1c(=O)c2nnn(/N=C(\c3ccccc3)C3CC3)c2n(C)c1=O 100743468 ZECQILOXONOOKB-LDADJPATSA-N 324.344 0.491 30 40 DCEB COC(=O)[C@H](C#N)[C@](C#N)(C(=O)OC)[C@@H]1C[C@@H](C)CCC1=O 230289038 CNODFULINUVNJO-BQVMBELUSA-N 306.318 0.987 30 40 DCEB C[C@@H](C(=O)N(C)C)S(=O)(=O)Nc1cc(N(C)C)ccc1C#N 252488042 IHTHMEJZNVAZME-JTQLQIEISA-N 324.406 0.843 30 40 DCEB C=CCn1/c(=N/C(C)=O)sc2cc(S(N)(=O)=O)ccc21 100874575 IDUUYPUAAXFAKG-OWBHPGMISA-N 311.388 0.983 30 40 DCEB CN(CCOc1ccccc1)c1c(C#N)c(=O)n(C)c(=O)n1C 12778803 SQPAXMHOXJRKAV-UHFFFAOYSA-N 314.345 0.471 30 40 DCEB Cn1c(CCC(N)=O)nn(CN(CCC#N)CCC#N)c1=S 12849063 YLMOJFWFXSBTGJ-UHFFFAOYSA-N 321.410 0.456 30 40 DCEB C=CCNC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O 96114618 NCBHANRILYOJGG-UHFFFAOYSA-N 303.318 0.716 30 40 DCEB biogenic CC[N+](CC)(CC)CC(=O)Nc1nnc(S(N)(=O)=O)s1 5469411 SYINEMYVWVQWGY-UHFFFAOYSA-O 322.436 0.001 30 40 DCEB O=C(NCCNC(=O)c1ccc(/C=N/O)nc1)c1ccncc1 6662256 QXSRSUBAXXKXOJ-KEBDBYFISA-N 313.317 0.445 30 40 DCEB C=CCn1cc(C(=O)NCCS(N)(=O)=O)c2ccccc21 58224382 JJAJNULNTMVPMK-UHFFFAOYSA-N 307.375 0.846 30 40 DCEB Cc1cc(C#N)ccc1OCC(=O)N[C@H]1CCS(=O)(=O)C1 65595288 KHPFMFMNIQEAGM-LBPRGKRZSA-N 308.359 0.549 30 40 DCEB CCN1CCO[C@H](CNC[C@H](O)COc2ccc(C#N)cc2)C1 69779168 QLSIQJPOOKWLEB-DOTOQJQBSA-N 319.405 0.608 30 40 DCEB C#CCn1cc(CN(C)S(=O)(=O)c2ccc(N)cc2)cn1 97114599 SLMMLCUYEXBRMJ-UHFFFAOYSA-N 304.375 0.919 30 40 DCEB C=CCCC(=O)NC1CCN(c2cn(C)c(=O)n(C)c2=O)CC1 1888970869 PSYLOOWQABRYDP-UHFFFAOYSA-N 320.393 0.135 30 40 DCEB N#Cc1cc(C#N)c(SCC(=O)NC[C@H]2CCCO2)nc1N 19316295 HKWJVYODLRVFQB-LLVKDONJSA-N 317.374 0.794 30 40 DCEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCN(CCO)CC1 43305523 VUFMTJUNOMUSQJ-CQSZACIVSA-N 308.426 0.327 30 40 DCEB C=CC[C@@H]1N(CCCOC)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]12O3 239562540 BZHVGNCPPJLVLZ-FDZNKFEOSA-N 307.346 0.834 30 40 DCEB C=CCN1CCO[C@H]2CN(C(=O)c3ccc(O)nn3)CC[C@H]2C1 1565552143 LSTGOMNIDCYXRO-JSGCOSHPSA-N 318.377 0.531 30 40 DCEB C=CCOC[C@H](O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2110194 HETZRKDPACLXIP-RBSFLKMASA-N 304.390 0.831 30 40 DCEB biogenic CCOC(=O)C(C(C)=O)=C1S[C@H]2CS(=O)(=O)C[C@H]2S1 13152648 VWGSDBZZSMXQEZ-OCAPTIKFSA-N 322.429 0.996 30 40 DCEB Cc1cc(C)nc(-n2nc(C)c(C#N)c2NS(C)(=O)=O)n1 14608428 YROHCBWMMJGGEC-UHFFFAOYSA-N 306.351 0.831 30 40 DCEB C[C@H]1CCCN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)C1 29750081 XFBPIOJQMYZVBF-NSHDSACASA-N 316.361 0.475 30 40 DCEB Cn1c(N2CCC[C@@H](C(F)(F)F)C2)c(C#N)c(=O)n(C)c1=O 71889260 OMCZRNPDPCNGQV-MRVPVSSYSA-N 316.283 0.734 30 40 DCEB C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)c1ccncc1)C2 96229581 HUNLEAUCWYHLID-QGZVFWFLSA-N 314.389 0.626 30 40 DCEB CCn1c(=O)c(/C(C)=N/C[C@H](O)CO)c(O)c2ccccc21 101156807 LUZMMBJCCAAKSD-MUOOZZNISA-N 304.346 0.889 30 40 DCEB C=C(C)CN(CC)C(=O)Cn1cc(C(=O)OC)cc(C#N)c1=O 25963131 IJJYHMAPUKESLV-UHFFFAOYSA-N 317.345 0.931 30 40 DCEB C#CCN1CCC(C(=O)NCCNC(=O)c2ccco2)CC1 65451825 ZWCJSHGXOYHQSF-UHFFFAOYSA-N 303.362 0.471 30 40 DCEB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)O 218129247 VWWZQTIOWZFECI-GMXVVIOVSA-N 309.299 0.520 30 40 DCEB C[C@@H]1CCCN(C[C@@H](C)NS(=O)(=O)N(C)CCC#N)C1 195574170 OYRMBCHAKPKTDM-CHWSQXEVSA-N 302.444 0.787 30 40 DCEB COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC#N 96193597 NIDWRELJRYPTQY-UHFFFAOYSA-N 317.326 0.512 30 40 DCEB C#CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 40460960 VNUIWYTWSKGDBS-CQSZACIVSA-N 306.387 0.898 30 40 DCEB CS(=O)(=O)O[C@H]1[C@H]2C[C@H]3[C@H]1[C@H]1[C@H]2C[C@H]3[C@H]1OS(C)(=O)=O 104952497 URPSAOJPGIYZCX-SERWXMPOSA-N 322.404 0.208 30 40 DCEB O=C1N=C(O)[C@]2(OC(=O)C(O)=C2C(=O)c2ccccc2)C(=O)N1 4170983 QNHFQPLBSRKWOO-UHFFFAOYSA-N 316.225 0.183 30 40 DCEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ncccn2)C1 225487808 DTPJYJXAFKWZPY-NSHDSACASA-N 310.317 0.822 30 40 DCEB C[C@@H](CN1CCOCC1)NS(=O)(=O)c1ccc(C#N)cc1 40528155 UQQARFZBBPLPNQ-LBPRGKRZSA-N 309.391 0.557 30 40 DCEB N#C[C@@]12C=C[C@H]([C@H]3C=C[C@@H]31)n1c(=O)n(-c3ccccc3)c(=O)n12 101045534 WREBPHQLKCHKIM-ZJOBFFGXSA-N 304.309 0.946 30 40 DCEB CCN1C[C@]2([N+](=O)[O-])C(=O)C=C[C@]([N+](=O)[O-])(C1)[C@H]2CC(C)=O 21486724 XXCSTIVIPOQDPH-KGYLQXTDSA-N 311.294 0.087 30 40 DCEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc2c(c1)OCO2 55242921 BKXNOGJDCAAKDM-NWANDNLSSA-N 324.296 0.604 30 40 DCEB Cn1c(N2CCO[C@@H]3CCCC[C@H]32)c(C#N)c(=O)n(C)c1=O 230156772 JHFDJISCXGJISJ-VXGBXAGGSA-N 304.350 0.103 30 40 DCEB C=CCn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 808469 VNPGYAIATUQBNA-LLVKDONJSA-N 317.393 0.856 30 40 DCEB C=CCN1C(=O)NC(=O)/C(=C(/CC)NC[C@@H]2CCCO2)C1=O 1278680 VKGPQZYYGJNDLU-IUZMTQGWSA-N 307.350 0.684 30 40 DCEB CCOc1cc(C#N)ccc1OCC(=O)N1CC[C@H](C(N)=O)C1 41131584 JDQKMEGMZGSBRE-LBPRGKRZSA-N 317.345 0.670 30 40 DCEB C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1cnn(C)c1 96068718 JVYNXKGCCYNILG-CQSZACIVSA-N 302.382 0.851 30 40 DCEB CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C#N)C1=O 3408186 NKVUTQITBZFYGT-UHFFFAOYSA-N 300.274 0.307 30 40 DCEB C#CCN1CCCC[C@H]1C(=O)NCCc1nnc2ccccn12 56203994 IXUDNMNHCJHBAP-AWEZNQCLSA-N 311.389 0.876 30 40 DCEB N#Cc1ccc(OC[C@@H](O)CN[C@@H]2CCc3ncnn3C2)cc1 69950682 ZNSLUAZRCOEJAR-KGLIPLIRSA-N 313.361 0.494 30 40 DCEB COC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)OS(C)(=O)=O 71873605 KWATTYPFDNSSHG-JGVFFNPUSA-N 311.356 0.417 30 40 DCEB CCN1CCN(CC/N=C(/N)NCCc2ccccn2)CC1 75127900 XYTHUZDERGACTI-UHFFFAOYSA-N 304.442 0.166 30 40 DCEB CC(C)[C@](C)(C#N)NC(=O)Cn1c(-c2ncccn2)noc1=O 58295276 UAZHKLIEUTXPLE-AWEZNQCLSA-N 316.321 0.348 30 40 DCEB CS(=O)(=O)N1CCN(C(=O)CNc2ccc(C#N)cc2)CC1 11155752 DKVTYLIQMFTYAA-UHFFFAOYSA-N 322.390 0.074 30 40 DCEB C=CCN1CCOC[C@@]2(C1)CN(C(=O)c1cc[nH]n1)CCO2 96229414 VGLJIKAEIOWBBP-OAHLLOKOSA-N 306.366 0.139 30 40 DCEB N#Cc1cc(NCC(=O)N2CCC[C@@H](C(N)=O)C2)ccc1F 79062172 FGOCGOKCUMUERK-SNVBAGLBSA-N 304.325 0.833 30 40 DCEB CCOCCC(=O)N1CCN(c2nccnc2C#N)C[C@H]1C 160884996 ZOPXXEKMYKLFQE-GFCCVEGCSA-N 303.366 0.812 30 40 DCEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCOC 408708927 NILJULQFAQKUNF-UHFFFAOYSA-N 305.334 0.304 30 40 DCEB CCN(CC)c1ccc(/C=N/Nc2nncn2N)c(OC)c1 408720526 SYGFUNNWIONSNS-CXUHLZMHSA-N 303.370 1.293 30 40 DCEB C#CCNC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1 35314567 PZEWXDCLWXYDJO-UHFFFAOYSA-N 324.388 0.579 30 40 DCEB N#Cc1c(F)cccc1NCC(=O)N[C@H]1CCS(=O)(=O)C1 58341459 NZOORQFGICOINI-VIFPVBQESA-N 311.338 0.413 30 40 DCEB CN(C)C(=O)COC(=O)c1cccc(-n2ncc(C#N)c2N)c1 71922208 QMUQKLAIIKSDQX-UHFFFAOYSA-N 313.317 0.571 30 40 DCEB CN(C)C[C@H]1CN(CC(=O)N(C)C2(C#N)CCCCC2)CCO1 75605784 BLABSASMRANEIL-HNNXBMFYSA-N 322.453 0.934 30 40 DCEB C[C@H](O)CN1CCN(CC(=O)Nc2sccc2C#N)C[C@H]1C 106867995 OGPFBYWKGDFYCS-NEPJUHHUSA-N 322.434 0.945 30 40 DCEB CCOC(=O)/C(C#N)=N/Nc1[nH]cnc1C(=O)N1CCCCC1 4635228 NUMUAGMVFVZBEU-VCHYOVAHSA-N 318.337 0.890 30 40 DCEB Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc1 6694307 KRNUPMVBWKKIQJ-LZYBPNLTSA-N 312.333 0.715 30 40 DCEB Cn1c(=O)c2c(SCC#N)nc(C(C)(C)C)nc2n(C)c1=O 32957636 UFMZVGMCTVWDKW-UHFFFAOYSA-N 319.390 0.940 30 40 DCEB COC(=O)c1ccc(S(=O)(=O)N(CC#N)CC#N)c(C)c1 71185126 IEMWKPBNWGRNHO-UHFFFAOYSA-N 307.331 0.819 30 40 DCEB CC[C@@](C)(CC(=O)OC)NCC(=O)N(CCC#N)CCC#N 79075192 OIWABJQFXJUACN-HNNXBMFYSA-N 308.382 0.964 30 40 DCEB C[C@@H]1C[C@@H](N2CCOCC2)CN1/C(O)=N/Cc1ncn(C)n1 329243674 TVISLKJMMAMZMA-VXGBXAGGSA-N 308.386 0.024 30 40 DCEB COC[C@@]1(C)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O 66083630 YHYOOQGTKINYKJ-OAHLLOKOSA-N 303.318 0.894 30 40 DCEB C=CCN1CC[C@]2(CCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1=O 1565547992 ZSOJPXOLHORMPT-CFAJVAMVSA-N 304.390 0.906 30 40 DCEB N#CC1(NC(=O)COc2cccc(-n3cnnn3)c2)CCCC1 6589513 SQIOKOKNFHCWME-UHFFFAOYSA-N 312.333 0.994 30 40 DCEB COCC/N=C(/N)NCc1ccccc1CN1CCOCC1 58111852 WVIKMHOTFOMKIO-UHFFFAOYSA-N 306.410 0.570 30 40 DCEB CCn1c(C)nnc1Sc1c(C#N)c(=O)n(C)c(=O)n1C 71185795 XMZRQCKTLQDPQF-UHFFFAOYSA-N 306.351 0.027 30 40 DCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C(=O)O 252516674 VWWZQTIOWZFECI-WZRBSPASSA-N 309.299 0.520 30 40 DCEB C#CCn1cnc2c(nnn2-c2ccc(OC)c(OC)c2)c1=O 4341884 SMMKXQWALXGFBF-UHFFFAOYSA-N 311.301 0.628 30 40 DCEB CCOc1ccc(OCCNC(=O)Cn2cnc(C#N)n2)cc1 14144264 CMCWEOYERXFDAT-UHFFFAOYSA-N 315.333 0.744 30 40 DCEB N#Cc1cnn(-c2ccc(C(=O)NCCCC(N)=O)cc2)c1N 66240284 XZPXECIFOZWVND-UHFFFAOYSA-N 312.333 0.321 30 40 DCEB CC(=O)N1CCCN(CC(=O)N(CCC#N)CCC#N)CC1 96993707 KIXBGURIOFZHML-UHFFFAOYSA-N 305.382 0.197 30 40 DCEB CN(c1ncnc2c1ncn2C)C1CN(c2nccnc2C#N)C1 1776009362 XGDUUYJRALZGHW-UHFFFAOYSA-N 321.348 0.350 30 40 DCEB Cc1cc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)on1 42157068 CQLXFUKQQUXADA-UHFFFAOYSA-N 315.289 0.152 30 40 DCEB N#Cc1ccc(OC[C@H](O)CN2C(=O)[C@H]3CCCN3C2=O)cc1 12993303 WSDUIMIROOUZSX-TZMCWYRMSA-N 315.329 0.725 30 40 DCEB O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(O)cc2O)NC1=O 4351469 PSRUAURPDQKEBF-DHIBQTOVSA-N 309.303 0.494 30 40 DCEB O=C1Oc2ccccc2C(=O)/C1=C\N[C@H]1CCS(=O)(=O)C1 1547200786 FTWPXQHZWFGZMF-FKVCUQLRSA-N 307.327 0.449 30 40 DCEB C=CCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O 217592835 SHHHAPLTKZWPDO-UHFFFAOYSA-N 314.363 0.643 30 40 DCEB CC(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N 24760879 QVRFQPMMXZHDRC-UWVGGRQHSA-N 303.318 0.953 30 40 DCEB CCOC(=O)[C@@H](C(=O)Cn1cnc(C#N)n1)c1nc(C)cs1 103035031 CZQDMQFTEZISDJ-NSHDSACASA-N 319.346 0.831 30 40 DCEB COc1ccc(C(=O)C[n+]2ccc(C(=O)NCCO)cc2)cc1 1994975 RYVMKSTVANDJPR-UHFFFAOYSA-O 315.349 0.588 30 40 DCEB CC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C#N)C(=O)N[C@@]1(C)O 4860770 HSELHAZEJJZANH-ABHRYQDASA-N 317.301 0.862 30 40 DCEB C=CCNc1nc(C(=O)O[C@H](C)C(=O)NC(=O)NC)cs1 5040256 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CS(=O)(=O)OC[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1COS(C)(=O)=O 100136249 APMIZYLSEZLHRJ-VLEAKVRGSA-N 310.393 0.377 30 40 DCEB N#Cc1ccnc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1 2086854431 BFZFFAVJNWOBJH-LLVKDONJSA-N 307.379 0.399 30 40 DCEB Cn1c(=O)c2nc(N/N=C/c3ccco3)cnc2n(C)c1=O 5575833 LBAZPANUCVZANV-GIDUJCDVSA-N 300.278 0.066 30 40 DCEB COC(=O)/C(=N\Nc1nnc(C)n1N)[C@H](C#N)c1ccccc1 5722433 HJKFDIZUKKRJIA-ZJUCDATASA-N 313.321 0.549 30 40 DCEB COCc1cccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)c1 26721488 SHGZRHROVXNOOQ-UHFFFAOYSA-N 300.318 0.846 30 40 DCEB N#CC1(NC(=O)CN2CCN(c3cnccn3)CC2)CCCC1 27631233 PPOSZKMQWLDQSI-UHFFFAOYSA-N 314.393 0.551 30 40 DCEB C[C@H]1CCCC[C@@H]1OCCNc1c(C#N)c(=O)n(C)c(=O)n1C 40555510 JGKGOUMNOFUTDD-AAEUAGOBSA-N 320.393 0.963 30 40 DCEB C#CCN1CCN(C(=O)CN2C(=O)COc3ccccc32)CC1 521402325 HDRPBXFLUPBEBD-UHFFFAOYSA-N 313.357 0.189 30 40 DCEB CCc1nnc(N/N=C/c2ccc(OC(C)=O)c(OC)c2)n1N 5477463 GZWNUVNURRXYGJ-LZYBPNLTSA-N 318.337 0.934 30 40 DCEB CCN=c1ccnc(N2CCN(c3ncccc3C#N)CC2)[nH]1 1888849674 HFVSURONLLXPNV-UHFFFAOYSA-N 309.377 0.924 30 40 DCEB N#C[C@@H]1C(=O)N=C(N2CCC(C(N)=O)CC2)NC12CCCC2 14163083 YUIMRPKEQOLTGA-LLVKDONJSA-N 303.366 0.122 30 40 DCEB CCCC/N=C(/NCCCn1cncn1)N1CCC[C@@H](O)C1 75583510 BOXWBLKHZPUNOL-CQSZACIVSA-N 308.430 0.871 30 40 DCEB CN1CCN(c2nn(-c3cccc([N+](=O)[O-])c3)nc2C#N)CC1 256047994 PYFSBFHVYXLWRP-UHFFFAOYSA-N 313.321 0.799 30 40 DCEB CN1CCN(c2nn(-c3ccccc3[N+](=O)[O-])nc2C#N)CC1 256048374 SNXBYRFHYJEVTQ-UHFFFAOYSA-N 313.321 0.799 30 40 DCEB C=CCN1C(=O)C(=C2C(=O)NC(=S)NC2=O)c2ccccc21 409385629 BJAOAQIXYWRSMV-UHFFFAOYSA-N 313.338 0.504 30 40 DCEB CN(C)CCN1C[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]2C1=O 1565546302 YWCDVVMZZLICGN-KBPBESRZSA-N 318.421 0.549 30 40 DCEB C[C@@]1(c2ccc(S(C)(=O)=O)cc2)NC(=O)N(CC#N)C1=O 40543435 CETZWVHJLBJSML-ZDUSSCGKSA-N 307.331 0.381 30 40 DCEB C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)COCC)C2 96076968 RVODHHJCUIYYFZ-KRWDZBQOSA-N 323.437 0.733 30 40 DCEB C=CCN1CCOC[C@@]2(C1)CN(c1ncc(F)cn1)CCO2 96229408 FAEGXIDNFHJGHE-OAHLLOKOSA-N 308.357 0.709 30 40 DCEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccccc1[N+](=O)[O-] 100014540 QKFSDHDCGACKIY-ZROIWOOFSA-N 306.307 0.824 30 40 DCEB Cc1ccc(N2C(=O)/C(=C\NCC#N)C(=O)NC2=S)cc1 101244781 OLLQDVBVSONUEZ-FLIBITNWSA-N 300.343 0.740 30 40 DCEB CC1(C)C/C(=N/NC(N)=S)C(=NO)/C(=N\NC(N)=S)C1 104271401 RAVWDYMVXCASEF-GFIWHYBVSA-N 315.428 0.015 30 40 DCEB CC[C@@]1(C)NC(=O)N(/N=C/c2c(CO)cnc(C)c2O)C1=O 3528291 HMKFDSOFSIIRDE-PXWILEGGSA-N 306.322 0.642 30 40 DCEB C[N+](C)=c1ccn(S(=O)(=O)/N=C(\O)OC(C)(C)C)cc1 12958808 KEQQONPVAQQBHG-UHFFFAOYSA-O 302.376 0.342 30 40 DCEB N#CCN1CCN(C(=O)c2cc3c([nH]c2=O)CCCCC3)CC1 73099746 OOTFVFIMRRUOKY-UHFFFAOYSA-N 314.389 0.925 30 40 DCEB CC(=O)/N=C1C(=N\Nc2ccc(C(=O)O)cc2)/C(=O)NN/1C 3869056 FIPHNPFZVKEXCT-XXOHBWMJSA-N 303.278 0.074 30 40 DCEB CCOC(=O)/C=C/C(=O)/N=C(\N)NC(=N)Nc1ccccc1O 4608522 UKLAVHGUJPJRJF-BQYQJAHWSA-N 319.321 0.289 30 40 DCEB C=CC[N+](C)(C)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 5690847 TVSNVEQUJQGUFP-UHFFFAOYSA-O 320.413 0.952 30 40 DCEB CCOC(=O)[C@H](CS)NC(=O)[C@H](C)n1cc([N+](=O)[O-])cn1 6739806 RZXUHVBNBRDOSW-CBAPKCEASA-N 316.339 0.330 30 40 DCEB O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O 16430335 AOCLKLOOJJFEKK-CZALDQMUSA-N 312.263 0.584 30 40 DCEB C=CCNC1=S=CC([C@]2(C)C[C@]3(C[C@H](C)OC3=O)C(=O)O2)=N1 102631628 HMMLQPYQQYHGSW-LNHVQRHZSA-N 322.386 0.867 30 40 DCEB C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1 13371053 YRINOTCSKZCLJL-UWVGGRQHSA-N 321.445 0.463 30 40 DCEB CN/C(=N\C[C@@H](OC)C(C)(C)C)NCCN1CCOCC1 177450642 QVHNFPAOSZMURT-CYBMUJFWSA-N 300.447 0.545 30 40 DCEB Cn1c(=O)c2c(-c3ccccc3O)c(C#N)c(N)nc2n(C)c1=O 91690408 NXUGYGGLQBONDU-UHFFFAOYSA-N 323.312 0.459 30 40 DCEB Cc1cccc(N/N=C2/C(=O)NC(=S)N=C2O)c1C(=O)O 38290813 UGXCATHNVKWPFN-UHFFFAOYSA-N 306.303 0.832 30 40 DCEB CC(=O)NCCC(=O)OCC(=O)[C@H](C#N)c1nc(C)cs1 6606070 UHCBNMYLDHHNFB-JTQLQIEISA-N 309.347 0.697 30 40 DCEB CCn1ncnc1C/N=C(/O)[C@H]1COCCN1CC(F)F 329511205 NAAXSSIJXIECIS-SECBINFHSA-N 303.313 0.720 30 40 DCEB CN(c1ncccc1C#N)C1CN(c2ccc3nncn3n2)C1 585592733 PTLAUJGUWOVUEM-UHFFFAOYSA-N 306.333 0.716 30 40 DCEB C=C(Br)CNC(=O)C(=O)Nc1cc(CC)nn1C 77738580 VHJXFZROAVZLOF-UHFFFAOYSA-N 315.171 0.946 30 40 DCEB C=CCO[C@@H](C)C(=O)N1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 78900289 KSBMURQVWMYEAB-WDEREUQCSA-N 306.366 0.806 30 40 DCEB CS(=O)(=O)N1CCN(C(=O)COc2ccccc2C#N)CC1 18269440 AXYIQIPJLOYULX-UHFFFAOYSA-N 323.374 0.041 30 40 DCEB CN(CCC#N)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 3157686 SNNPLKRKFXRVPC-UHFFFAOYSA-N 314.370 0.951 30 40 DCEB N#CCCN1CCN(C(=O)Cc2ccccc2C(=O)O)CC1 72401057 PNXJALNHWUYAFG-UHFFFAOYSA-N 301.346 0.985 30 40 DCEB C=CCO[C@H](C)C(=O)N1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 78900293 KSBMURQVWMYEAB-GHMZBOCLSA-N 306.366 0.806 30 40 DCEB C/C(O)=C1/C(=O)C(=O)N(CCO)[C@H]1c1cccc([N+](=O)[O-])c1 101152661 QBCMCCCTPBYOAK-KGTBHZDVSA-N 306.274 0.872 30 40 DCEB Cc1n[nH]cc1C/N=C(/O)N1CCO[C@H](CN(C)CC(=N)O)C1 331003201 XYRYYWPXLBEGHP-GFCCVEGCSA-N 324.385 0.300 30 40 DCEB C=CCNC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O 20607376 PPIMZPKYMVNFQO-UHFFFAOYSA-N 309.329 0.884 30 40 DCEB C#CCNC(=O)CN1CCC(NC(=O)NC2CCCCC2)CC1 55028377 LDNCASUWKFKCQP-UHFFFAOYSA-N 320.437 0.832 30 40 DCEB C#CCNC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 57327696 RZASTZBHLABGKK-UHFFFAOYSA-N 318.352 0.725 30 40 DCEB C#CCN1CCN(CCNS(=O)(=O)c2ccccc2)CC1 89946554 CEGKIMJDHVTIKM-UHFFFAOYSA-N 307.419 0.216 30 40 DCEB N[C@@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O 146104219 AGTKNFGJZOCVMS-NSHDSACASA-N 301.302 0.645 30 40 DCEB C=CC[C@H](NC(C)=O)C(=O)N[C@@H]1CCCc2[nH]c(=O)ccc21 56401247 XXXCVBPYXUXTPM-KGLIPLIRSA-N 303.362 0.949 30 40 DCEB Cc1nnc(N2CCC[C@@H](N3CCNC3=O)C2)c(C#N)c1C 71840989 SIUPBGQXUUVSKG-GFCCVEGCSA-N 300.366 0.959 30 40 DCEB C=C1C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23 953105904 XYKDLHAZHBSVSA-DPYKFYPSSA-N 321.373 0.803 30 40 DCEB CC(=O)N(Cc1nnc(C2CC2)n1C)[C@H]1CCN(CC#N)C1 89930378 LYSWONIXKGSADW-ZDUSSCGKSA-N 302.382 0.639 30 40 DCEB CC(=O)NCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 40527995 ZMHHLYGWTRSEPL-UHFFFAOYSA-N 301.755 0.626 30 40 DCEB CN(C)CCCNCCCNC(=O)/C(=N\O)c1ccccc1 5068192 VZSFFUYSIDEDKS-CYVLTUHYSA-N 306.410 0.913 30 40 DCEB CC(C)(CNS(=O)(=O)c1cccc(C#N)c1)N1CCOCC1 38408256 ZIFZYWHDCBKOML-UHFFFAOYSA-N 323.418 0.947 30 40 DCEB CN(C/C(O)=N/c1nc(-c2ccccn2)n[nH]1)S(C)(=O)=O 58330369 XKIYPLBSNMDWSH-UHFFFAOYSA-N 310.339 0.346 30 40 DCEB CC[C@@H]1CN(CC(=O)NC2(C#N)CCCC2)CCN1CCOC 69872488 MROAKKQMXNDLGK-OAHLLOKOSA-N 322.453 0.982 30 40 DCEB Cc1ccccc1-n1nc(C#N)c(N2CCN(CCO)CC2)n1 256045967 BZTWYFSIVMNWOM-UHFFFAOYSA-N 312.377 0.562 30 40 DCEB CCN(/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(=O)n(C)c(=O)[nH]1 4703188 NBTHAVQPKPHNRP-OQLLNIDSSA-N 317.305 0.842 30 40 DCEB C=CCN(CC=C)C(=O)Cn1c(-c2cnccn2)noc1=O 69374384 PAVKYGAPIAQBOM-UHFFFAOYSA-N 301.306 0.494 30 40 DCEB CC1(C)OB(c2cnc(N)c(N3CCOCC3)n2)OC1(C)C 199488169 SMKYRUOSEKHLHW-UHFFFAOYSA-N 306.175 0.195 30 40 DCEB Cc1c(C)[n+]([O-])c2cc(/C=N\N3CCOC3=O)ccc2[n+]1[O-] 104200961 KVBFWBDOBPFGKR-NVNXTCNLSA-N 302.290 0.510 30 40 DCEB CCC(CC)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N(C)C 12919133 MIIOHJCMQKPMRS-CYBMUJFWSA-N 321.425 0.734 30 40 DCEB N#Cc1ccsc1NC(=O)CN[C@H]1CCc2ncnn2C1 69951211 FYYOCUCJYPSMAX-JTQLQIEISA-N 302.363 0.754 30 40 DCEB N#Cc1c[nH]c(C(=O)N[C@H]2CCN(C(=O)c3ccccn3)C2)c1 89878920 WPXLEYRLPIWFMU-LBPRGKRZSA-N 309.329 0.926 30 40 DCEB Cc1noc(C/N=C(/O)N2CCC[C@@H](Cn3ccnn3)C2)n1 328696126 GQAKULWPADBUDH-LLVKDONJSA-N 305.342 0.796 30 40 DCEB CCCS(=O)(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225489707 DSXPNTMGZKRELY-NSHDSACASA-N 310.379 0.931 30 40 DCEB COc1cc(C#N)ccc1OCC(=O)N1CCNC(=O)CC1 54547581 HMBLXWTUHRRQHD-UHFFFAOYSA-N 303.318 0.294 30 40 DCEB O=C1Oc2ccccc2C(=O)/C1=C/NC[C@H]1CCS(=O)(=O)C1 1547212400 JVLVFGAFHOFQEF-BKLZJWBFSA-N 321.354 0.697 30 40 DCEB CNC(=O)c1cccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c1 42099315 UZJPLESRLRSCQL-UHFFFAOYSA-N 314.301 0.108 30 40 DCEB C=CCn1c(=O)c2c(nc3n(CC)c(C)c(C)n23)n(C)c1=O 4314447 UFGYESHFDJQQMA-UHFFFAOYSA-N 301.350 0.972 30 40 DCEB Cc1[nH]c(NC(=O)CSc2nc(N)cc(=O)[nH]2)c(C#N)c1C 12372014 PNOZTQJNGGSAEL-UHFFFAOYSA-N 318.362 0.900 30 40 DCEB N#Cc1ccccc1NC(=O)C(=O)NCC1(O)CCOCC1 77193583 POBGKZDKCXUDTM-UHFFFAOYSA-N 303.318 0.154 30 40 DCEB N#Cc1ccnc(N2CCN(C(=O)CCn3cncn3)CC2)c1 30939296 FOAKVVLJUDDJCD-UHFFFAOYSA-N 311.349 0.284 30 40 DCEB CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 41671697 XEGDRDDWVAJJRK-CYBMUJFWSA-N 321.402 0.960 30 40 DCEB N#CCN(CC#N)C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 58224428 XFEQGNCRXYCNBX-UHFFFAOYSA-N 318.358 0.617 30 40 DCEB CCCCCCCCS[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2539450 CGVLVOOFCGWBCS-PDWCTOEPSA-N 308.440 0.880 30 40 DCEB CC1(C)Cc2c(sc(NC(=O)C(=O)NCCN)c2C#N)CO1 6759978 ZSRBUEUTVKSISV-UHFFFAOYSA-N 322.390 0.484 30 40 DCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCn1cccn1 75122195 QEXDJTWYPJAZAX-UHFFFAOYSA-N 313.361 0.809 30 40 DCEB CNS(=O)(=O)CCCN1CCN(c2ccc(C#N)cn2)CC1 78921942 IRPLWPUPBCUEOY-UHFFFAOYSA-N 323.422 0.015 30 40 DCEB CC#CCNC(=O)N[C@H](C)CN1CCN(c2ccccn2)CC1 96485879 AMGBSDVRZUUUDP-OAHLLOKOSA-N 315.421 0.915 30 40 DCEB O=C(O)C[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)NC1=O 4184461 LMSUOHVDSOQMOE-CVSYOPMASA-N 322.302 0.991 30 40 DCEB CC(=O)/N=C1/NC(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S1 5639221 ZCCQJGKPJOYIMH-IZZDOVSWSA-N 319.342 0.657 30 40 DCEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)c2ccoc2)CC1 52767284 QDPMLPBBALIFNM-UHFFFAOYSA-N 316.335 0.714 30 40 DCEB Cc1ccccc1-c1nnn(CCC(=O)N(CC#N)CC#N)n1 69811177 DFJFAWNHYAHGLH-UHFFFAOYSA-N 309.333 0.914 30 40 DCEB C[C@H]1CN(CC(=O)NC2(C#N)CCCC2)CCN1C[C@@H](C)O 71864156 OOMIDUHPZOAMKK-UONOGXRCSA-N 308.426 0.326 30 40 DCEB Cc1ccc(S(=O)(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-])cc1 19319643 YHBXFJDNVJQTCG-UHFFFAOYSA-N 304.280 0.970 30 40 DCEB N#CC(C#N)=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1 358153 LVODTDQQOSZBNM-UHFFFAOYSA-N 319.346 0.523 30 40 DCEB CC[C@H]1CN(CC(=O)NC2(C#N)CCCC2)CCN1C[C@@H](C)O 72279682 LBDNDFJBURZKIL-CABCVRRESA-N 322.453 0.716 30 40 DCEB C#CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 46671848 VEZNTXZQOXAUCR-CYBMUJFWSA-N 306.387 0.837 30 40 DCEB COC1(OC)N=C(N)[C@@]2(C#N)/C(=N/N(C)C)C[C@@H](C)[C@@]12C#N 20791523 BUIQTGWZFUSRJP-CJFPAUSMSA-N 304.354 0.281 30 40 DCEB C=CCn1c(=O)n(CC=C)c(=O)n(CCc2cccs2)c1=O 89913996 BGULJYKROVXYPX-UHFFFAOYSA-N 319.386 0.848 30 40 DCEB Cc1c(CN[C@H]2CCN(S(C)(=O)=O)C[C@@H]2C)cc(C#N)n1C 72300549 KWSQQCGQGZLTAW-NHYWBVRUSA-N 324.450 0.965 30 40 DCEB CC(=O)[C@H]1C[C@]2(C)[C@]3(CO3)[C@H]1O[C@H]1C=C(C)C(=O)[C@H](O)[C@]12CO 95864760 FDFUQQXMFSXXNZ-ARIDUTNISA-N 322.357 0.007 30 40 DCEB CN1CCN(CC#N)[C@]2(CCN(C(=O)c3ccco3)C2)C1=O 96229596 JBPZTOSDIBQYLN-HNNXBMFYSA-N 302.334 0.162 30 40 DCEB COC(=O)[C@H](C#N)[C@](C#N)(C(=O)OC)[C@@H]1C[C@H](C)CCC1=O 247883190 CNODFULINUVNJO-YYHMBLRTSA-N 306.318 0.987 30 40 DCEB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 40515768 VKNYZOLRFWJVTM-ZDUSSCGKSA-N 321.402 0.960 30 40 DCEB COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)cc1 891623 SWTUWWCGXKAAKW-CYBMUJFWSA-N 305.286 0.850 30 40 DCEB CC(/C=N/N(C)C1=NCCCCN1)=N\N(C)C1=NCCCCN1 8665626 ZGFMHFZXWIGQJV-ZIOPAAQOSA-N 320.445 0.691 30 40 DCEB C=C(C)[C@@H]1CC=C(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1 95617973 IPOIBBMZOXJYFV-RMPHEQRESA-N 314.378 0.104 30 40 DCEB endogenous,in-man Cc1cc(B2OC(C)(C)C(C)(C)O2)n(S(=O)(=O)N(C)C)n1 1542984471 BXCBYNXCFWDEIR-UHFFFAOYSA-N 315.204 0.145 30 40 DCEB CC(C)NC(=O)CNC(=O)NCCNc1ncccc1C#N 43886752 UHGQZWSZXIFZPG-UHFFFAOYSA-N 304.354 0.189 30 40 DCEB CCOC(=O)C[N+](C)(C)CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 106190106 FGQSKNVYRCIXAA-DDHJSBNISA-N 321.397 0.433 30 40 DCEB Cc1cc(C)c(C#N)c(N2CC(C(=O)N3CCOCC3)C2)n1 2298183957 PIAYUCICWGYLLW-UHFFFAOYSA-N 300.362 0.865 30 40 DCEB COC/C(O)=N/C1=NN2C(=NC(=O)C[C@H]2c2ccccc2)N1 1274969 UCHKFSLBPPVMPV-JTQLQIEISA-N 301.306 0.793 30 40 DCEB C=CCNC(=O)NC(=O)CN1C(=O)CN(c2ccccc2)C1=O 47170917 FTOQVQLCBVKLQM-UHFFFAOYSA-N 316.317 0.467 30 40 DCEB N#Cc1ccc(N2CCC[C@H](CS(N)(=O)=O)C2)c([N+](=O)[O-])c1 71899643 ZPSKHXTVTWIMBW-NSHDSACASA-N 324.362 0.971 30 40 DCEB C=CCN1CCCN(C(=O)[C@H]2CCCN2S(C)(=O)=O)CC1 72252510 PHGXFCQPOBJOJS-CYBMUJFWSA-N 315.439 0.131 30 40 DCEB COCCNC(=O)CN1CCN(c2ccccc2C#N)CC1 89414618 NYXLMKZKFWMJOY-UHFFFAOYSA-N 302.378 0.443 30 40 DCEB C/N=C(\NCCNC(=O)c1cccc(OC)c1)N[C@@H](C)COC 95397062 HKLQAEWYCZLJCA-LBPRGKRZSA-N 322.409 0.625 30 40 DCEB CN([C@H]1CCCN(c2nccc(C#N)n2)C1)S(=O)(=O)C1CC1 1888849771 IEKCJBODNGZCPB-LBPRGKRZSA-N 321.406 0.741 30 40 DCEB COc1cc([N+](=O)[O-])ccc1NC(=O)C[N+]12CCN(CC1)CC2 6160496 UPENMFCWTMZYAQ-UHFFFAOYSA-O 321.357 0.688 30 40 DCEB CC(C)CN1CCO[C@@H](CNCC(=O)N[C@@](C)(C#N)C(C)C)C1 69517747 XEVUYNJLVGTJBH-RDJZCZTQSA-N 324.469 0.987 30 40 DCEB C=CCNC(=O)C1(NC(=O)[C@H](C)n2cncn2)CCCCC1 79040237 RWTYBYSGGNCYHC-LBPRGKRZSA-N 305.382 0.960 30 40 DCEB COC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OC)[C@H]1C[C@@H](C)CCC1=O 85409294 CNODFULINUVNJO-VEABSNGSSA-N 306.318 0.987 30 40 DCEB Cn1cc(C#N)cc1C(=O)NC1CCN([C@H]2CCOC2=O)CC1 95977869 PNQVLLCCUJFYLD-ZDUSSCGKSA-N 316.361 0.406 30 40 DCEB Cc1ccc(/C=N\Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 31647439 ZARYHVFUECWKIY-PXNMLYILSA-N 312.333 0.715 30 40 DCEB C=CCC[C@@H](O)CN1CCC(N2CCS(=O)(=O)CC2)CC1 97147510 KJQMACGTTUOWBC-OAHLLOKOSA-N 316.467 0.508 30 40 DCEB COCCNC(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1 244969034 GVDXCLQUMSTMLF-HAQNSBGRSA-N 319.365 0.984 30 40 DCEB C[C@H](C#N)OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3390307 CMNKPRNGRVBSHK-LLVKDONJSA-N 324.358 0.776 30 40 DCEB CN(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccco1 58246742 KJPWDCYJDJUDFC-LLVKDONJSA-N 317.349 0.263 30 40 DCEB N#CCCN(C(=O)Cn1nc2n(c1=O)CCCCC2)C1CC1 96416933 FVELBPDZIZXLGR-UHFFFAOYSA-N 303.366 0.676 30 40 DCEB N#CC12[C@H]3C4C5[C@@H]3C([C@@H]5[C@@H]41)n1c(=O)n(-c3ccccc3)c(=O)n12 104284580 RTEZPMDYZPAOHU-PQKZSQLOSA-N 304.309 0.326 30 40 DCEB Cn1ccc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)n1 1066009956 SSGMSJXTFGDGDB-OKILXGFUSA-N 322.372 0.895 30 40 DCEB CCN=c1nc(N2CCN(c3nccnc3C#N)CC2)cc(C)[nH]1 1889091544 WZZRXMICZVQIAD-UHFFFAOYSA-N 324.392 0.627 30 40 DCEB O=C(/C(=N\c1ccccc1O)N1CCOCC1)N1CCOCC1 255190670 YSGQFXTYMGOKCI-BMRADRMJSA-N 319.361 0.613 30 40 DCEB C[C@H](/N=C(/O)c1ccccn1)C(=O)N1CCS(=O)(=O)CC1 330610656 NRPZTXXVOXXXGG-JTQLQIEISA-N 311.363 0.032 30 40 DCEB CN(C(=O)c1ccncc1F)C1CN(c2nccnc2C#N)C1 1776008979 UGLYFAJSZJEEGW-UHFFFAOYSA-N 312.308 0.843 30 40 DCEB CN(CCC#N)C(=O)Cn1c(S(C)(=O)=O)nc2ccccc21 23107085 XZNVLTULVVWRGE-UHFFFAOYSA-N 320.374 0.812 30 40 DCEB NN/C(=N/S(=O)(=O)c1ccccc1)NNc1ccccc1 6088268 SFVYHTZUIVLPRY-UHFFFAOYSA-N 305.363 0.811 30 40 DCEB Cn1ncc2c(N3CCN(C[C@H](C#N)CCC#N)CC3)ncnc21 25307831 ATIOLEIKTWZPDA-ZDUSSCGKSA-N 324.392 0.929 30 40 DCEB CN1CCCN(C)CCN(CCS)CCCN(C)CC1 68606332 WCRRLVZPUCNTQT-UHFFFAOYSA-N 302.532 0.807 30 40 DCEB CCOC(=O)[C@H]1CN(N(C)C)C(=O)/C1=N\Nc1ccccc1 100218055 DYTHWVVFVRYBAB-PAXVZKIFSA-N 304.350 0.953 30 40 DCEB C[C@H](Cn1cncn1)/N=C(/O)N1C[C@H](N2CCOCC2)C[C@H]1C 329277778 LUFQARYKAYLRSV-MGPQQGTHSA-N 322.413 0.376 30 40 DCEB C=CCNC(=O)C1(NC(=O)[C@@H](C)n2cncn2)CCCCC1 79040242 RWTYBYSGGNCYHC-GFCCVEGCSA-N 305.382 0.960 30 40 DCEB C#CCNc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1988184992 GZDHFXSZORAMRL-LBPRGKRZSA-N 311.297 0.133 30 40 DCEB COc1cc(C#N)ccc1OCC(=O)N[C@H]1CCCCNC1=O 42113506 RUWWYLGKZXECEH-LBPRGKRZSA-N 317.345 0.731 30 40 DCEB Cn1ncc2c(=O)n(CC(=O)NC3(C#N)CCCC3)cnc21 17180379 YTXDUPJWZMKVMB-UHFFFAOYSA-N 300.322 0.083 30 40 DCEB Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(C)[nH]1 89568669 BGASCCBXPXDRLX-UHFFFAOYSA-N 312.329 0.656 30 40 DCEB Cc1n[nH]c([C@@H]2CN(CC(=O)NC3(C#N)CCCC3)CCO2)n1 76049092 AAQZKQLREYAXCU-LBPRGKRZSA-N 318.381 0.439 30 40 DCEB C=C1CC[C@@H]2[C@@H](OC(=O)[C@]2(O)COC(C)=O)[C@H]2C(=C)[C@@H](O)C[C@@H]12 5496448 XIVYFPUTCCJWCJ-CXKHLATESA-N 322.357 0.725 30 40 DCEB biogenic,in-vitro C/C(O)=C1/C(=O)C(=O)N(CCO)[C@@H]1c1cccc([N+](=O)[O-])c1 101152663 QBCMCCCTPBYOAK-NXIHDVOMSA-N 306.274 0.872 30 40 DCEB C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)COC(C)=O)[C@@H]2C(=C)[C@@H](O)C[C@H]12 253387696 XIVYFPUTCCJWCJ-HLUFSKSISA-N 322.357 0.725 30 40 DCEB biogenic,in-vitro CCC[C@@H]1C[C@@](C)(C(=O)C[n+]2cccc(C(N)=O)c2)OC1=O 2295362 MXEDMLHKHITQEU-BZNIZROVSA-O 305.354 0.764 30 40 DCEB C[C@H](NC[C@H]1CN(C)CCO1)C(=O)NC1(C#N)CCCCC1 72267938 JAHGDNZMYWSWLD-KBPBESRZSA-N 308.426 0.638 30 40 DCEB C#CCNC(=O)N1CCN(CC(=O)N[C@H]2CCC[C@H](C)C2)CC1 66595710 IPSVCKBCEOYLAA-GJZGRUSLSA-N 320.437 0.642 30 40 DCEB N#Cc1c[nH]nc1NC(=O)C(=O)N1CCN(c2ccccc2)CC1 12323608 XYIKPOXPZCXEJT-UHFFFAOYSA-N 324.344 0.569 30 40 DCEB C[C@H](CN1CCOCC1)NS(=O)(=O)c1ccc(C#N)cc1 40528156 UQQARFZBBPLPNQ-GFCCVEGCSA-N 309.391 0.557 30 40 DCEB Cc1nc(C)c(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)s1 95401560 YGEPZYGMTVJCNK-UHFFFAOYSA-N 302.359 0.950 30 40 DCEB C=CCNS(=O)(=O)c1ccc(C(=O)NCCN(C)C)cc1 9482210 FVCFUZLZOBEUQA-UHFFFAOYSA-N 311.407 0.442 30 40 DCEB CCOC(=O)N1CCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC1 34886975 VWORYPUFOCENRP-HNNXBMFYSA-N 310.398 0.815 30 40 DCEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc2c(c1)OCO2 100205437 BKXNOGJDCAAKDM-AEGPPILISA-N 324.296 0.604 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3ccc(CC)nc3)C[C@H]21 1565549248 OQEAUFHPLXKRSB-HUUCEWRRSA-N 315.373 0.882 30 40 DCEB COc1cc([C@H]2NC(=S)N[C@@H](O)[C@H]2C#N)cc(OC)c1OC 4761698 FWMDAOLPUZTDEY-KDDOJWQBSA-N 323.374 0.689 30 40 DCEB CCOC(=O)C1CCN(C(=O)C(=O)Nc2n[nH]cc2C#N)CC1 20734972 DATGYBTYHWSPGX-UHFFFAOYSA-N 319.321 0.022 30 40 DCEB CC(=O)[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1C=C(C)C(=O)[C@H](O)[C@@]12CO 504312239 FDFUQQXMFSXXNZ-NCUQIHQESA-N 322.357 0.007 30 40 DCEB biogenic CN([C@@H]1CCN(c2nccc(C#N)n2)C1)S(=O)(=O)C1CC1 1888849768 HYANAPBQYMYCGH-LLVKDONJSA-N 307.379 0.351 30 40 DCEB COC(=O)C1=C(C(C)=O)[C@H](c2cccs2)n2nnnc2N1 6761297 AJHWRARJZXPWOX-JTQLQIEISA-N 305.319 0.766 30 40 DCEB CC[C@@H](C#N)NC(=O)c1nc(S(C)(=O)=O)n2ccccc12 69455836 JJACHKFHBHQWFP-VIFPVBQESA-N 306.347 0.770 30 40 DCEB Cc1oc(NC(=O)[C@H](C)N2CCN(CCO)CC2)c(C#N)c1C 69741597 ZJBGZJXGGCBBBW-LBPRGKRZSA-N 320.393 0.705 30 40 DCEB Cn1cc(/C(N)=N/O)c(=O)c2ccc(N3CCOCC3)cc21 85346182 KNGPTIDOSJLGNQ-UHFFFAOYSA-N 302.334 0.470 30 40 DCEB CS(=O)(=O)CC[C@@H]1NC(=O)N(Cc2ccc(C#N)cc2)C1=O 14184740 MPZSJKXLNOKDAH-LBPRGKRZSA-N 321.358 0.413 30 40 DCEB C#CCOc1ccc(CCNC(=O)[C@@H]2CCC(=O)NC2)cc1 69454239 SJGUKHPJEGRJAI-CQSZACIVSA-N 300.358 0.884 30 40 DCEB CC(C)[C@@](C)(C#N)NC(=O)Cn1c(-c2cccnc2)noc1=O 69532845 HYUNXXYAOOZMBV-OAHLLOKOSA-N 315.333 0.953 30 40 DCEB COCCN1CN(/C(O)=N/[C@@H](C)c2cncc(F)c2)CC1=O 328745853 PLYNNZFVADLIEQ-JTQLQIEISA-N 310.329 0.944 30 40 DCEB O=C1NC(=S)N=C(O)/C1=N\Nc1ccc(O)c(C(=O)O)c1 2406839 OKIYLTLVQJHHCB-UHFFFAOYSA-N 308.275 0.230 30 40 DCEB CCc1nnc(N/N=C/c2ccc(N3CCOCC3)cc2)n1N 15228192 SFZFRASXFWVXQD-GZTJUZNOSA-N 315.381 0.837 30 40 DCEB Cc1nc(C)n(C[C@@H]2CCCN(CC(=O)N(C)CCC#N)C2)n1 69847221 UVFALRHGGSDIHX-OAHLLOKOSA-N 318.425 0.979 30 40 DCEB C=CCNS(=O)(=O)c1ccc(NCCOC)c(C(=O)O)c1 217568431 JKGRHBAFDIRRRC-UHFFFAOYSA-N 314.363 0.907 30 40 DCEB CCn1cc(C#N)c(=O)n(C[C@H](O)COc2ccccc2)c1=O 28919885 YRVQXDFIDNMZIA-ZDUSSCGKSA-N 315.329 0.341 30 40 DCEB CN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cnc(C#N)n1 14144112 MVKKSODZCGTSTK-LLVKDONJSA-N 313.317 0.448 30 40 DCEB CC(=O)N1CCN(C/C(N)=N/OCCOc2ccccc2)CC1 69951704 SAEGYDVQJIZFSV-UHFFFAOYSA-N 320.393 0.518 30 40 DCEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2C)n(C)c1=O 4813411 NHGZINYLKYGCBH-CXUHLZMHSA-N 312.333 0.417 30 40 DCEB CC(=O)N1N=C(N)/C(=N\Nc2ccc(Br)cc2)C1=O 5830600 VUEYJAJLPYPEFC-OQLLNIDSSA-N 324.138 0.878 30 40 DCEB COCCNC(=O)NC(=O)COc1ccc(C#N)cc1OC 9437960 YIVIQFQQVYGXAH-UHFFFAOYSA-N 307.306 0.418 30 40 DCEB C#CCN1CCN(C(=O)c2n[nH]c(CCC)c2[N+](=O)[O-])CC1 96414444 YXKHCCGCOVZYDP-UHFFFAOYSA-N 305.338 0.661 30 40 DCEB Cc1ccc(C#N)c(N(C)C[C@@H](O)CN2CCN(C)CC2)n1 195575283 GPYFVRMSIZFCGW-OAHLLOKOSA-N 303.410 0.306 30 40 DCEB N#CCN1CCN(C(=O)CNC(=O)c2ccc(F)c(F)c2)CC1 195566525 KICCVTHHLMMZID-UHFFFAOYSA-N 322.315 0.362 30 40 DCEB C=CCNC(=O)CN1C[C@@H](N2CCCN(C(C)=O)CC2)[C@H](C)C1 107354935 MFCRFUNHUVTJKP-GDBMZVCRSA-N 322.453 0.163 30 40 DCEB C=CCO[C@H]1C[C@@H]2CN(C(=O)CCc3cncnc3)CCN2C1 1565547355 OLRJNQIRMYMGRZ-CVEARBPZSA-N 316.405 0.897 30 40 DCEB N#Cc1ccnc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)n1 2086856787 NFKXOIJICJAHSA-GFCCVEGCSA-N 319.390 0.129 30 40 DCEB COC(=O)/C(Cc1cccc(OC(C)=O)c1C(=O)OC)=N\O 104254219 FRZZDMIJXUZEIP-GDNBJRDFSA-N 309.274 0.944 30 40 DCEB N#Cc1c2n(c(=O)n(C[C@@H](O)c3ccccc3F)c1=O)CCC2 28914873 SDMBUYJVYYOCFK-CQSZACIVSA-N 315.304 0.701 30 40 DCEB C=C(Br)CN(CCN1CCOCC1)CC(=O)OC 95398401 OPJFYBYNDCIFRV-UHFFFAOYSA-N 321.215 0.702 30 40 DCEB COC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](C(=O)OC)(C1)/C3=N/O)/C2=N\O 216633976 FBCFMRMHPBWWLZ-UFQFNBIQSA-N 310.306 0.799 30 40 DCEB CCCCc1nc(SCC#N)c2c(=O)n(C)c(=O)n(C)c2n1 4341246 YPIATAALFLHEGQ-UHFFFAOYSA-N 319.390 0.985 30 40 DCEB CCC[C@H]1C[C@@](C)(C(=O)C[n+]2cccc(C(N)=O)c2)OC1=O 2295361 MXEDMLHKHITQEU-ZBEGNZNMSA-O 305.354 0.764 30 40 DCEB CC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)n(N)c1=O 4280245 INDDBIGFCNMJAH-LZYBPNLTSA-N 302.338 0.801 30 40 DCEB CCO[C@H]1C[C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)C12CCC2 95401379 GKHLCNQXGGEQFU-RYUDHWBXSA-N 318.377 0.715 30 40 DCEB C=CCN1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 100937765 DRTHRFADDDIKEI-HEAIAJATSA-N 302.421 0.925 30 40 DCEB CS(=O)(=O)[C@@H]1CCN(/C(O)=N/C[C@H]2CCN(C3CC3)C2)C1 328651618 BNTIGZXKJLKHBW-DGCLKSJQSA-N 315.439 0.504 30 40 DCEB C/C(=N/N=C1\NC(=O)[C@@H](C(=O)O)S1)c1ccc2c(c1)OCO2 4694903 OPPMGWGWHCECHX-YSIZRHRHSA-N 321.314 0.812 30 40 DCEB CCOC(=O)CN1C(=O)/C(=N\NC(N)=S)c2ccccc21 5686400 VMWSZWHAFQXNJQ-PTNGSMBKSA-N 306.347 0.134 30 40 DCEB CCn1cc(C#N)c(=O)n(C[C@@H](O)c2ccc(F)cc2)c1=O 28919822 WMHMKQHNQFTRGX-CYBMUJFWSA-N 303.293 0.774 30 40 DCEB C=CCN1CCN(CC(=O)Nc2cccc3nonc23)CC1 32578591 FCUXIJUSCFPRBB-UHFFFAOYSA-N 301.350 0.965 30 40 DCEB CCOCCC/N=C(/NCCCNC(C)=O)NCCOC 75583057 RTITWIFQDJZHQT-UHFFFAOYSA-N 302.419 0.121 30 40 DCEB Cn1cc([C@H]2CN(S(=O)(=O)CC3(C#N)CC3)CCO2)cn1 97144549 IMGBESGVEKIKIT-GFCCVEGCSA-N 310.379 0.427 30 40 DCEB CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\NC(N)=S)CC1 409007634 PYLVXIPXKGOHKT-DHDCSXOGSA-N 322.394 0.514 30 40 DCEB C=CCN1C(=O)NC(=O)/C(=C\NCCCn2ccnc2)C1=O 6419492 GWOZAFRPPCKELN-PKNBQFBNSA-N 303.322 0.011 30 40 DCEB COCC(=O)NC1(C#Cc2cncc(C(N)=O)c2)CCCCC1 12224469 OSZZCHIFDQQFGD-UHFFFAOYSA-N 315.373 0.998 30 40 DCEB C=CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 23710354 IVKFGTMWUDHALQ-UHFFFAOYSA-N 310.375 0.623 30 40 DCEB N#Cc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2cccnc2)c1 77261808 SWOLSGPHXLIAPL-QBPKDAKJSA-N 323.352 0.961 30 40 DCEB biogenic,in-vitro CCc1nn(CCNS(=O)(=O)CC)c(=O)c(C#N)c1CC 78610633 BBSDSCRXJWFOHY-UHFFFAOYSA-N 312.395 0.179 30 40 DCEB C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)c1cnccn1)C2 96229584 WYIJEXNRKAGOJZ-INIZCTEOSA-N 315.377 0.021 30 40 DCEB CC(C)CN1CCO[C@H](CNCC(=O)N[C@@](C)(C#N)C(C)C)C1 69517746 XEVUYNJLVGTJBH-WBVHZDCISA-N 324.469 0.987 30 40 DCEB Cc1nnc2ccc(N3CCN(C[C@H](C#N)CCC#N)CC3)nn12 71876895 MHQOVUVOYDVHBV-AWEZNQCLSA-N 324.392 0.998 30 40 DCEB C=CCn1c2c(ccc1=O)CCN(C(=O)N1CCOCC1)CC2 96196685 RLYNRCNSAMMXHE-UHFFFAOYSA-N 317.389 0.887 30 40 DCEB O=C1O[C@@H](CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1 254518549 YVQVOQKFMFRVGR-NSHDSACASA-N 324.293 0.675 30 40 DCEB COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCO)ccc1O 81982 NNPCFKJMDIGADR-ZDUSSCGKSA-N 307.302 0.678 30 40 DCEB O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 100701754 HFWSERJXEFXYQE-QRAFUVSLSA-N 313.269 0.867 30 40 DCEB C=CCNC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1 9690415 QJYRIRLCNNXKON-UHFFFAOYSA-N 315.329 0.701 30 40 DCEB N#Cc1ccc(OC[C@H](O)CN2C(=O)[C@@H]3CCCN3C2=O)cc1 12993301 WSDUIMIROOUZSX-OCCSQVGLSA-N 315.329 0.725 30 40 DCEB Nc1nonc1/C(=N/OCc1ccccc1)N1CCOCC1 33378701 SGWFJUZGGXFTGC-JXAWBTAJSA-N 303.322 0.862 30 40 DCEB Cn1cc([C@@H]2CCCN2CCC(=O)N(CC#N)CC#N)cn1 69697410 WSBSKRFLDIPPBX-AWEZNQCLSA-N 300.366 0.823 30 40 DCEB C#CCNC(=O)[C@H](C)N1CCC([C@H](O)c2nccn2C)CC1 89925817 DTLVNYQDLMAIDU-JSGCOSHPSA-N 304.394 0.303 30 40 DCEB Cn1cc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)cn1 1065958249 FWLWATFUHDEBIQ-GASCZTMLSA-N 322.372 0.895 30 40 DCEB N#Cc1cc([N+](=O)[O-])ccc1NCCN1CCCS1(=O)=O 60874802 LBDAJHLEVMVFNY-UHFFFAOYSA-N 310.335 0.914 30 40 DCEB Cc1ccc(S(=O)(=O)N2CCN(CC#N)CC2)c([N+](=O)[O-])c1 69416746 RJRRXJZCDFJZGF-UHFFFAOYSA-N 324.362 0.733 30 40 DCEB CC(C)N1CCC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)CC1 9052642 JGASNCDNJPEBCT-UHFFFAOYSA-N 305.382 0.240 30 40 DCEB O=C(O)C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O 20548309 IGXNOOKXQVDIGZ-MRVPVSSYSA-N 318.314 0.405 30 40 DCEB C#CCNC(=O)CNC(=O)c1ccc2c(O)[nH]c(=S)nc2c1 51440602 ATWISECVSZOTPK-UHFFFAOYSA-N 316.342 0.477 30 40 DCEB Cc1nc(C)n(C[C@H]2CCCN(CC(=O)N(C)CCC#N)C2)n1 69847223 UVFALRHGGSDIHX-HNNXBMFYSA-N 318.425 0.979 30 40 DCEB CN/C(=N\C[C@H](OC)C(C)(C)C)NCCN1CCOCC1 177450656 QVHNFPAOSZMURT-ZDUSSCGKSA-N 300.447 0.545 30 40 DCEB C#CCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1887524856 UKLSNEYLHJEMPO-NSHDSACASA-N 311.297 0.133 30 40 DCEB C[C@@]1(c2ccc(-n3cnnn3)cc2)NC(=O)N(CCC#N)C1=O 58390465 TVLZVRKSPGGOEF-AWEZNQCLSA-N 311.305 0.343 30 40 DCEB NC(=O)N1CCCN(CC(=O)NCC#Cc2ccccc2)CC1 95430656 UEVMJTGZEXWFBN-UHFFFAOYSA-N 314.389 0.241 30 40 DCEB N/C(=N/Cc1cccnc1OCC(F)F)N1CCOCC1 225526299 FSTRAVSIAGGHGG-UHFFFAOYSA-N 300.309 0.872 30 40 DCEB CC[C@@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)CCN1C[C@H](C)O 106929185 BOXNIWWIYVFNOK-YSVLISHTSA-N 322.453 0.572 30 40 DCEB Cc1cnn([C@H](C)[C@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)c1 71185583 LPDWHFVOMSXRMP-WDEREUQCSA-N 316.365 0.522 30 40 DCEB CSC[C@](C)(O)CNC(=O)C(=O)Nc1ccccc1C#N 77105507 CCCKOUJHNQAYPE-CQSZACIVSA-N 307.375 0.727 30 40 DCEB NC(=S)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 4596805 IJVZMWNRTNZAJE-RIYZIHGNSA-N 309.351 0.599 30 40 DCEB Cc1[nH]c(=O)[nH]c(=O)c1/N=C/c1ccc(N2CCOCC2)cc1 6043895 RPOQLGLVKJYKLW-LICLKQGHSA-N 314.345 0.959 30 40 DCEB C/N=C(\NN)NS(=O)(=O)c1cc(C)c(Cl)cc1S 6484371 NMVMSNZVZFUZRP-UHFFFAOYSA-N 308.816 0.665 30 40 DCEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(C)cc2)c1=O 10850226 UQIUVXGBSRFGPV-UHFFFAOYSA-N 312.329 0.849 30 40 DCEB CC(C)c1nnc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)o1 95412950 PQRCPNXMYWNHNL-UHFFFAOYSA-N 301.306 0.383 30 40 DCEB CCc1nnc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1N 98086395 NPVZXSIBGLEETI-LHHJGKSTSA-N 319.281 0.637 30 40 DCEB COC(=O)/C(=N/Nc1nnc(C)n1N)[C@@H](C#N)c1ccccc1 17197153 HJKFDIZUKKRJIA-MSXRGENMSA-N 313.321 0.549 30 40 DCEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](CS(N)(=O)=O)C1 71899635 ILPXAHHCXSYFPP-JTQLQIEISA-N 324.362 0.971 30 40 DCEB Cn1cc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)nn1 90730904 YKDYRXWPQQPSQL-UHFFFAOYSA-N 314.301 0.356 30 40 DCEB CC1=NN(C(N)=S)C(=O)/C1=N/Nc1cccc(C(=O)O)c1 100005937 GACAVZOBLPUBKK-OQLLNIDSSA-N 305.319 0.614 30 40 DCEB COC1(OC)N=C(N)[C@]2(C#N)C3(C[C@@H]4CC[C@H](C3)N4C)[C@]12C#N 60118216 NIAUQNRFEIEMHK-LQGKTIDLSA-N 315.377 0.580 30 40 DCEB CN(CC(=O)N[C@H]1CCCCNC1=O)c1ccc(C#N)cn1 67793826 XDPSJYMFENEEJM-LBPRGKRZSA-N 301.350 0.174 30 40 DCEB C/C(=N\N1C(=O)CC(=O)NC1=S)c1ccc([N+](=O)[O-])cc1 5620784 QDHGRPAYQUNJRF-VGOFMYFVSA-N 306.303 0.952 30 40 DCEB CN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C#N)cc1 10753500 LUTJAMZGSCCSRF-ZDUSSCGKSA-N 307.375 0.800 30 40 DCEB Cc1nc2n(n1)C[C@@H](NCC(=O)N[C@@](C)(C#N)C1CC1)CC2 72268055 QYZHBNPPPCYHAU-WFASDCNBSA-N 302.382 0.299 30 40 DCEB CC(=O)N[C@H]1/C(=N\O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O 100053056 PIYCZWMJRKZNLW-YYLMEPJHSA-N 322.317 0.153 30 40 DCEB in-vitro C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 105140031 FDWGAHNJQCATRA-PYTWLRIVSA-N 310.309 0.754 30 40 DCEB N=C(N/N=C/c1ccncc1)NS(=O)(=O)c1ccc(N)cc1 255188437 JVQPNYBUEAVYMY-RQZCQDPDSA-N 318.362 0.501 30 40 DCEB N#Cc1cccc(S(=O)(=O)NCCCN2CCOCC2)c1 24013915 CAGQEFKTKGLHJM-UHFFFAOYSA-N 309.391 0.559 30 40 DCEB COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)NC(=S)N=C1O 1794833 DWFJBVGHORAEOQ-UHFFFAOYSA-N 323.290 0.743 30 40 DCEB CN(CCC#N)C(=O)CNC(=O)c1c[nH]c2ccccc2c1=O 58246025 FZUCQBWRGNREFZ-UHFFFAOYSA-N 312.329 0.630 30 40 DCEB N#Cc1cn(C2CC2)c(=O)n(CCCN2CCCC2=O)c1=O 71824613 GHVITHGDMUZPGB-UHFFFAOYSA-N 302.334 0.229 30 40 DCEB C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)COCC1CC1 268365472 LDUDUMCSWUESOW-GFCCVEGCSA-N 315.377 0.812 30 40 DCEB C=CCN1C(=O)NC(=O)/C(=C\Nc2ccc(C(=O)O)cc2)C1=O 16138317 OWEQTZSJQLILEJ-DHZHZOJOSA-N 315.285 0.945 30 40 DCEB CON=C(C(=O)n1n[n+]([O-])c2ccccc21)c1csc(N)n1 255965051 BOOZZGFERNQMGC-UHFFFAOYSA-N 318.318 0.399 30 40 DCEB C/C(=N\N=C\c1cccnc1)c1nnn(-c2nonc2N)c1C 63108 VULVSTKRJFMFGW-GDWCLCACSA-N 311.309 0.779 30 40 DCEB Cc1cc(/C=N/NC(N)=S)c(O)c(/C=N/NC(N)=S)c1 17527786 OLUYNXKJNKHQEW-VHUAAIQRSA-N 310.408 0.035 30 40 DCEB CC(C)CNC(=O)CNS(=O)(=O)Cc1cccc(C#N)c1 69706414 SXSGTXVXDYAITH-UHFFFAOYSA-N 309.391 0.750 30 40 DCEB C=CCN1CCO[C@H]2CN(C(=O)c3csnn3)CC[C@@H]2C1 1565547827 SLHXMLVPLGTWON-YPMHNXCESA-N 308.407 0.887 30 40 DCEB CCN=c1cc(C)nc(N2CCN(c3nccnc3C#N)CC2)[nH]1 1889091508 FGEXWZGTMKHOTA-UHFFFAOYSA-N 324.392 0.627 30 40 DCEB CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2555636 QFAPUKLCALRPLH-SBJFKYEJSA-N 306.399 0.554 30 40 DCEB N#Cc1c(F)cccc1N1CCC[C@H](CNS(N)(=O)=O)C1 60371305 ZYCJXEYIYFIIJY-SNVBAGLBSA-N 312.370 0.707 30 40 DCEB NC(=S)N/N=C1/C[C@@H]2[C@H]3C/C(=N/NC(N)=S)[C@@H]4[C@H]3C[C@H]2[C@H]14 104202528 PUNZRKKCLRCTIU-VASHICTJSA-N 322.463 0.287 30 40 DCEB C=CC[C@H]1N(CCCOC)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3 4099732 BZHVGNCPPJLVLZ-GUYIQFIESA-N 307.346 0.834 30 40 DCEB COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)OCC#N)cc1 9607272 LVXOZDLYWDGWRF-JTQLQIEISA-N 312.347 0.680 30 40 DCEB CCOC(=O)[C@@H](CS)NC(=O)Cn1ncc([N+](=O)[O-])c1C 17053720 STKYUKPWNQRIEH-MRVPVSSYSA-N 316.339 0.077 30 40 DCEB CN(/N=C\C=N/N(C)C1=NCCCCN1)C1=NCCCCN1 17253897 BHZASUYVSUNTII-YZLQMOBTSA-N 306.418 0.300 30 40 DCEB C=CCNc1nnc(S(=O)(=O)Cc2noc(C)n2)s1 97164780 DVCQHGBYKHUQQB-UHFFFAOYSA-N 301.353 0.801 30 40 DCEB C=C1[C@@H]2[C@@H](C[C@H]1O)C(=C)CC[C@@H]1[C@@H]2OC(=O)[C@]1(O)COC(C)=O 253387701 XIVYFPUTCCJWCJ-YQCBVSTRSA-N 322.357 0.725 30 40 DCEB biogenic,in-vitro Cn1c(=O)c2c([C@@H]3CC=CCC3)c(C#N)c(N)nc2n(C)c1=O 20636244 DWAMOCBPUJYONG-SECBINFHSA-N 311.345 0.910 30 40 DCEB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(=O)N(C)CCC#N 71880495 XFYLTQIFQZIDHY-GJZGRUSLSA-N 306.410 0.834 30 40 DCEB N#Cc1ccccc1S(=O)(=O)N1CC[C@H](n2ccnn2)C1 206936223 ZTZBZCSTPHXGLA-LBPRGKRZSA-N 303.347 0.785 30 40 DCEB Cn1cnc2ncnc(N3CCN(c4nccc(C#N)n4)CC3)c21 1888890708 IJKMFGXTOZICBZ-UHFFFAOYSA-N 321.348 0.352 30 40 DCEB N#Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 3530888 KHTSGGOENXXKOS-GFCCVEGCSA-N 322.342 0.018 30 40 DCEB CC/N=C(/NCCOC)NCc1ccnc(N2CCOCC2)c1 75583015 PMSUYYVWNQZELT-UHFFFAOYSA-N 321.425 0.620 30 40 DCEB C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@H]1CN2CCC[C@@H]2CO1 89261615 DJDRBLJWNHGFOB-PMPSAXMXSA-N 321.421 0.673 30 40 DCEB CCc1nn(Cc2cc(=O)c(O)co2)c(=O)c(C#N)c1CC 89282592 ADMBLKMVWMVTLR-UHFFFAOYSA-N 301.302 0.947 30 40 DCEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C(=O)O 252516711 WAZRPIAXAACCIR-BZPMIXESSA-N 323.326 0.910 30 40 DCEB C=CCN1CCOCC2(CCN(C(=O)c3ncn(C)n3)CC2)C1 1565542333 MHYQAPYJFJBUEV-UHFFFAOYSA-N 319.409 0.556 30 40 DCEB N#Cc1nccnc1N1CCN(C(=O)Cc2ccccn2)CC1 97020773 FLNSOUJFWVMOJO-UHFFFAOYSA-N 308.345 0.635 30 40 DCEB O=S(=O)(NCC#CCN1CCOCC1)c1ccccc1F 75164946 GDPSJXRRSHFWPC-UHFFFAOYSA-N 312.366 0.440 30 40 DCEB N#Cc1ccc(OC[C@@H](O)CNCCC(=O)N2CCCC2)cc1 9646941 WAWCEUCLHGDWLD-HNNXBMFYSA-N 317.389 0.900 30 40 DCEB COc1ccccc1CNc1c(C#N)c(=O)n(C)c(=O)n1C 44893271 BWOKVJTUQOWAIN-UHFFFAOYSA-N 300.318 0.576 30 40 DCEB CC(=O)NC1=CC(=O)[C@@H]2CC(C)=C3[C@@H](CCS3(=O)=O)[C@H]2C1=O 100741636 RLZYDTPAYBFXDE-OUJBWJOFSA-N 323.370 0.503 30 40 DCEB biogenic Cc1n[nH]c(C)c1C(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225802918 YPEDIZKSAIAKBQ-LLVKDONJSA-N 312.333 0.982 30 40 DCEB N#Cc1ccccc1OC[C@H](O)CN1CC(N2CCNC2=O)C1 528521319 PYJKUDVHVSOXJB-CQSZACIVSA-N 316.361 0.007 30 40 DCEB NC(=S)N/N=C1\C[C@@H](n2nnc3ccccc32)[C@@H]2CO[C@H]1O2 4602575 PAGVZMOWKBBNPT-JUZJAFBLSA-N 318.362 0.307 30 40 DCEB C=CCNC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 22509219 HZNBKGCHQODGLL-UHFFFAOYSA-N 324.402 0.764 30 40 DCEB N/C(=N/C1CC1)NCCN1CCN(Cc2ccccc2)CC1 58184992 CNGMYELPGLUXIB-UHFFFAOYSA-N 301.438 0.871 30 40 DCEB C#CCNC(=O)CN1CCCN(C(=O)Cc2cccs2)CC1 70039436 KNFWJOJWSFHYLH-UHFFFAOYSA-N 319.430 0.574 30 40 DCEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\N[C@@H]1CCS(=O)(=O)C1 103380022 NHCSSOJGIIJONB-SSDOTTSWSA-N 324.318 0.028 30 40 DCEB N#C[C@]12[C@@H]3[C@H]4[C@H]5[C@@H]3[C@H]1[C@@H]5n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]42 104284487 VMXWMNBAHBHUAA-JNDYUUMISA-N 304.309 0.542 30 40 DCEB COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3O[C@@H]2[C@H](O)C=C1 14719064 JCHWTVUGTSYUOL-RFAUZJTJSA-N 318.281 0.229 30 40 DCEB biogenic,in-vitro CC1(C)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O 24087837 OIIUKONNSNGOTR-LBPRGKRZSA-N 317.345 0.823 30 40 DCEB C=CCNS(=O)(=O)c1ccc(NC(=O)Cn2cncn2)cc1 28313647 LDASLMDLMPNOLB-UHFFFAOYSA-N 321.362 0.381 30 40 DCEB CNS(=O)(=O)c1ccc(CNC(=O)N(C)C[C@@H](C)C#N)cc1 45707534 WIHDURDMYANVJP-NSHDSACASA-N 324.406 0.896 30 40 DCEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCS(C)(=O)=O)C1=O 58291178 WSODQILOZKTQSS-AWEZNQCLSA-N 321.358 0.370 30 40 DCEB C=CCNC(=O)N1CCN([C@H](C)C(=O)NC2CCCC2)CC1 71803098 DCGLCBXTAUGJRS-CYBMUJFWSA-N 308.426 0.947 30 40 DCEB C=CCOCc1nnc2n1CCN(Cc1cnn(C)c1)CC2 96084569 NQTZYLCYTWGPMG-UHFFFAOYSA-N 302.382 0.773 30 40 DCEB C=CCN1CCN(C)C2(CCN(CCN3CCCC3)CC2)C1=O 96230074 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O=C(/C=N/O)NCCCNCCCNCCc1ccccc1 95115841 BZCHMOXBKAJENC-XSFVSMFZSA-N 306.410 0.765 30 40 DCEB C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1 408915160 VMAJHVWCMVBMFX-FMIVXFBMSA-N 300.339 0.955 30 40 DCEB C#CCNC(=O)c1ccccc1NCC(=O)NC(=O)NCC 58175026 MENPYHHJUKJTCH-UHFFFAOYSA-N 302.334 0.307 30 40 DCEB CN(C[C@@H](O)COc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 65464416 SIZYOFQJCNVJGH-ZIAGYGMSSA-N 324.402 0.417 30 40 DCEB CC(C)N1C(=O)C(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 4957611 VEVCKJQFUJSJSR-UHFFFAOYSA-N 306.322 0.138 30 40 DCEB CCn1cc(C#N)c(=O)n(Cc2cn3ccsc3n2)c1=O 195529836 AVNNNLLCVZVOQS-UHFFFAOYSA-N 301.331 0.659 30 40 DCEB COC1(OC)N=C(N)[C@]2(C#N)C3(C[C@@H]4CC[C@@H](C3)N4C)[C@@]12C#N 100205463 NIAUQNRFEIEMHK-UOVKNHIHSA-N 315.377 0.580 30 40 DCEB CC(=O)NCCC(=O)OCC(=O)[C@@H](C#N)c1nc(C)cs1 6606073 UHCBNMYLDHHNFB-SNVBAGLBSA-N 309.347 0.697 30 40 DCEB CS(=O)(=O)O[C@H]1[C@H]2C[C@H]3[C@H]1[C@H]1[C@H]2C[C@H]3[C@@H]1OS(C)(=O)=O 104952503 URPSAOJPGIYZCX-CYWSXYMVSA-N 322.404 0.208 30 40 DCEB COc1ccc(N/C(N)=N/CCCS(C)(=O)=O)cc1F 72272502 BXYOKBLAPPSNJL-UHFFFAOYSA-N 303.359 0.996 30 40 DCEB N#Cc1ccccc1CSCCNC(=O)c1n[nH]c(=O)[nH]1 40554205 DQWHIJGUGOTOAI-UHFFFAOYSA-N 303.347 0.633 30 40 DCEB CCNC(=NCCN1CCN(C(=O)C2CCCC2)CC1)NCC 195530248 TUZFFAKCXQFQEY-UHFFFAOYSA-N 323.485 0.896 30 40 DCEB C=CCCC(=O)N1CCC(N2CC(=O)N(CCOC)C2=O)CC1 669999541 DFVRWQMVMFMUPL-UHFFFAOYSA-N 323.393 0.854 30 40 DCEB CN(C)CCN1C[C@H]2CN(C(=O)C3(C#N)CCCC3)C[C@H]2C1=O 1565546307 YWCDVVMZZLICGN-UONOGXRCSA-N 318.421 0.549 30 40 DCEB C#CCNC(=O)N1CCC(CC(=O)N2CCN(CC)CC2)CC1 66687567 YCYTYNRMRNZKCC-UHFFFAOYSA-N 320.437 0.595 30 40 DCEB CN(C)/C=N/c1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1 4863060 WXJAKVBRTICZSS-LZYBPNLTSA-N 312.333 0.402 30 40 DCEB CC(C)(O)/C=C/[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@H]1O 1772591182 KPKVAUACKDHOFR-PJJLCDDESA-N 312.362 0.192 30 40 DCEB CC(=O)C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1ccccc1 19798483 AKIHMXJLIYUOEU-OAHLLOKOSA-N 318.373 0.943 30 40 DCEB COC(=O)Cc1cc(=O)[nH]c(=N/C(N)=N\c2ccccc2C)[nH]1 1868646 BFRVAVPCRCHCLF-UHFFFAOYSA-N 315.333 0.274 30 40 DCEB COc1ccc([C@H](O)C/[N+]([O-])=C/c2ncc([N+](=O)[O-])n2C)cc1 13216814 UVKTZPHYKYEYSW-AXIYWZQUSA-N 320.305 1.000 30 40 DCEB CCS(=O)(=O)N(C)CCC/N=C(\N)N1CCC[C@H](C)C1 97001292 ABFXBRIEEFNDGH-LBPRGKRZSA-N 304.460 0.705 30 40 DCEB CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 141262250 JDRSMPFHFNXQRB-LEOABGAYSA-N 320.426 0.944 30 40 DCEB CN(C/C(O)=N/c1ncn[nH]1)S(=O)(=O)c1cccs1 23142167 UURWGYNAXMWHPH-UHFFFAOYSA-N 301.353 0.775 30 40 DCEB Cn1c(=O)c2c(-c3ccccc3)c(C#N)c(N)nc2n(C)c1=O 20153951 YWVSRPBGDAITGY-UHFFFAOYSA-N 307.313 0.753 30 40 DCEB N#Cc1cc(NCC(=O)N2CCC[C@H](C(N)=O)C2)ccc1F 79062165 FGOCGOKCUMUERK-JTQLQIEISA-N 304.325 0.833 30 40 DCEB Cn1cc([C@H]2CCCN2CCC(=O)N(CC#N)CC#N)cn1 69697413 WSBSKRFLDIPPBX-CQSZACIVSA-N 300.366 0.823 30 40 DCEB O=C1O[C@H](CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1 254518542 YVQVOQKFMFRVGR-LLVKDONJSA-N 324.293 0.675 30 40 DCEB CC[C@H](C)NC(=O)CN1CCN(c2ccc(C#N)cn2)CC1 12921809 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C[C@H]1CN(CC(=O)Nc2sccc2C#N)CCN1C[C@@H](C)O 71864202 OGPFBYWKGDFYCS-NWDGAFQWSA-N 322.434 0.945 30 40 DCEB CNC(=O)C[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2)NC1=O 12798315 VVOCOBBVLNKZFB-AXLKIAQESA-N 320.374 0.753 30 40 DCEB Cc1nnc(N2CCC(NS(C)(=O)=O)CC2)c(C#N)c1C 29525702 DRATUVWVHCPPQK-UHFFFAOYSA-N 309.395 0.483 30 40 DCEB CC(=O)N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1 13132952 DQMGDLZJJITKOR-UHFFFAOYSA-N 309.333 0.142 30 40 DCEB CN(C(=O)c1cscn1)C1CN(c2nccnc2C#N)C1 1776008012 SPYXPBZXOFGBQV-UHFFFAOYSA-N 300.347 0.766 30 40 DCEB CS(=O)(=O)N1CCC(CNC(=O)c2ccc(C#N)cc2)CC1 43979538 QEUGAQNRAJWILA-UHFFFAOYSA-N 321.402 0.960 30 40 DCEB COc1ccc([C@@H](O)C/[N+]([O-])=C\c2ncc([N+](=O)[O-])n2C)cc1 1560982 UVKTZPHYKYEYSW-UWONZBIMSA-N 320.305 1.000 30 40 DCEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCS(=O)(=O)CC1 57795543 CAFXLBKHMJFYBL-NSHDSACASA-N 308.359 0.583 30 40 DCEB C=CCNC(=O)[C@H](C)N1CCCN(c2nccc(OC)n2)CC1 60340034 XTZLZTAYEVQTOJ-ZDUSSCGKSA-N 319.409 0.688 30 40 DCEB C=CC[C@]1(CO)CCCN(C(=O)C2CCN(CC(N)=O)CC2)C1 91547964 DQMCNAGBLXCBQJ-KRWDZBQOSA-N 323.437 0.361 30 40 DCEB Cc1[nH]nc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1C#N 95466275 WOEGJLVQYCPMCJ-UHFFFAOYSA-N 317.330 0.885 30 40 DCEB Cn1ccc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)n1 1888857035 SSGMSJXTFGDGDB-KBPBESRZSA-N 322.372 0.895 30 40 DCEB C=CCCC(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1 108530367 MCXJCYIJTLZSMR-RYUDHWBXSA-N 302.396 0.214 30 40 DCEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCO 217457212 XMUVDLFBWLAVDS-UHFFFAOYSA-N 300.336 0.253 30 40 DCEB N#Cc1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 7308459 FRXNAZQIMOTGMD-JTQLQIEISA-N 300.361 0.024 30 40 DCEB C#CCCN(C)CC(=O)N1CCN(c2nccc(OC)n2)CC1 72284304 VKUSFGXHANWWPA-UHFFFAOYSA-N 317.393 0.089 30 40 DCEB C=CCNC(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O 3321613 QCTANTWHOVNYOI-MRXNPFEDSA-N 317.345 0.764 30 40 DCEB C=CCn1c2c(ccc1=O)CCN(C(=O)[C@@H]1CCOC1)CC2 96196681 YSTCYJARRIWUBU-CQSZACIVSA-N 302.374 0.998 30 40 DCEB CCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 101659921 CGVLVOOFCGWBCS-HTOAHKCRSA-N 308.440 0.880 30 40 DCEB in-vitro N#CCCNC(=O)CSc1nnc(SCC(N)=O)s1 6851365 KTXBGFFNTKXOPN-UHFFFAOYSA-N 317.421 0.237 30 40 DCEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(CCO)CC1 43305522 VUFMTJUNOMUSQJ-AWEZNQCLSA-N 308.426 0.327 30 40 DCEB COc1cc(C#N)ccc1OCC(=O)N[C@H]1CC(=O)N(C)C1 69382046 LTLCDVHLXBWSNQ-NSHDSACASA-N 303.318 0.293 30 40 DCEB CCOC[C@H](O)CN1CCN(C(=O)c2sccc2C#N)CC1 71881903 JTQHBQQCYMJDKG-CYBMUJFWSA-N 323.418 0.775 30 40 DCEB CS(=O)(=O)OC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1COS(C)(=O)=O 100420362 HZSKYVAPSHVKKF-XWLWVQCSSA-N 312.409 0.601 30 40 DCEB Cc1cc(=O)c(O)c(C2(CC(=O)NCC#N)CCOCC2)o1 1547139195 MYGFJXFUBXRGMS-UHFFFAOYSA-N 306.318 0.732 30 40 DCEB biogenic CCOC(=O)[C@@H]1C(=O)C(=O)N/C1=N\Nc1ccccc1[N+](=O)[O-] 100998768 CFABOFGVPYOKQB-SECBINFHSA-N 320.261 0.198 30 40 DCEB C=C1C[C@@H](C(=O)OCC)C[C@@]1(C(=O)OCC)S(C)(=O)=O 96532341 SJHKGPMYFUSJQL-ZWNOBZJWSA-N 304.364 0.862 30 40 DCEB C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)COCC1CC1 268365474 LDUDUMCSWUESOW-LBPRGKRZSA-N 315.377 0.812 30 40 DCEB N#Cc1nccnc1N1CCO[C@@H](C(=O)N2CCCCC2)C1 1888834677 DCRDPTREQWXWFI-CYBMUJFWSA-N 301.350 0.566 30 40 DCEB N#CCCN(Cc1ccco1)C(=O)CN1CC[C@H](C(N)=O)C1 51918365 IFJADSFMWVLOQM-LBPRGKRZSA-N 304.350 0.329 30 40 DCEB C/C(O)=N/S(=O)(=O)c1ccc(N/N=C(\C#N)C(N)=O)cc1 1578213 UHIKEVPEQUMMBV-XNTDXEJSSA-N 309.307 0.128 30 40 DCEB COc1ccccc1/C=C/C(=O)c1c(O)n(C)c(=O)n(C)c1=O 5302427 CIJLIBNWWZNIEI-CMDGGOBGSA-N 316.313 0.694 30 40 DCEB C=CCOc1ccc(NS(=O)(=O)c2cnc(O)[nH]c2=O)cc1 33330684 WYEVLQUAVXWOAO-UHFFFAOYSA-N 323.330 0.841 30 40 DCEB COc1cc(/C=N/Nc2nc(=O)c(C)n[nH]2)cc([N+](=O)[O-])c1O 35960469 WKWUQJCKFDKQLS-WLRTZDKTSA-N 320.265 0.542 30 40 DCEB CS(=O)(=O)NCCN/C(=N/Cc1ccccc1)N1CCCC1 95350509 GRXIDPDVNMFFOC-UHFFFAOYSA-N 324.450 0.777 30 40 DCEB C#CCN1CCC(C(=O)N[C@H](C(N)=O)c2ccc(F)cc2)CC1 97147429 CWMJCUPVGZSPDF-HNNXBMFYSA-N 317.364 0.814 30 40 DCEB C=CCC[C@H](O)CN1CCC(N2CCS(=O)(=O)CC2)CC1 97147508 KJQMACGTTUOWBC-HNNXBMFYSA-N 316.467 0.508 30 40 DCEB N#C[C@@]12[C@H]3[C@@H]4[C@@H]5[C@@H]3[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]5[C@H]42 104284498 VMXWMNBAHBHUAA-AMRKRYANSA-N 304.309 0.542 30 40 DCEB COC(=O)C1=C(C(C)=O)[C@H](c2ccc(F)cc2)Nc2nnnn21 1417442 IWRYTFXGPHEHBB-NSHDSACASA-N 317.280 0.952 30 40 DCEB CCN(C(=O)COc1cccc(C#N)c1)[C@H]1CCS(=O)(=O)C1 6401407 HCCZBXGEXZXSKL-ZDUSSCGKSA-N 322.386 0.973 30 40 DCEB C#CCNC(=O)N1CCN(CC(=O)N[C@@H]2CCC[C@H](C)C2)CC1 66595712 IPSVCKBCEOYLAA-LSDHHAIUSA-N 320.437 0.642 30 40 DCEB Cc1nnsc1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225800197 JZJZYOYNLCKEHQ-VIFPVBQESA-N 316.346 0.802 30 40 DCEB CC(=O)[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1C=C(C)C(=O)[C@@H](O)[C@@]12CO 504312240 FDFUQQXMFSXXNZ-PJOZWBNVSA-N 322.357 0.007 30 40 DCEB biogenic O=c1[nH]c(O)nc2nc(N/N=C\c3ccccc3F)nnc12 31939386 MLZCDXJBOWOIFN-RZNTYIFUSA-N 301.241 0.399 30 40 DCEB C#CCNC(=O)CN1CCCN(C(=O)c2cccc(C)n2)CC1 69700751 ZMIKSBHHNQJNBI-UHFFFAOYSA-N 314.389 0.287 30 40 DCEB Cc1nn(C[C@H](O)CN2C[C@@H](C)O[C@H](C)C2)c(=O)c(C#N)c1C 71825095 RUTREQHRQZDILB-JTNHKYCSSA-N 320.393 0.202 30 40 DCEB N#Cc1ccc(OC[C@H](O)CNCCC(=O)N2CCCC2)cc1 9646937 WAWCEUCLHGDWLD-OAHLLOKOSA-N 317.389 0.900 30 40 DCEB CS(=O)(=O)[C@@H]1CCN(/C(O)=N/C[C@@H]2CCN(C3CC3)C2)C1 328651619 BNTIGZXKJLKHBW-WCQYABFASA-N 315.439 0.504 30 40 DCEB CN1CCN(CC#N)C(=O)C12CCN(Cc1cnn(C)c1)CC2 96050084 DDPQCTYSHULNLF-UHFFFAOYSA-N 316.409 0.052 30 40 DCEB CN([C@@H]1CCCN(c2nccc(C#N)n2)C1)S(=O)(=O)C1CC1 1888849770 IEKCJBODNGZCPB-GFCCVEGCSA-N 321.406 0.741 30 40 DCEB Cn1cc(/C(N)=N/OCC(=O)Nc2ccc(F)c(F)c2)cn1 40554254 LDQUKLVCDIMMBG-UHFFFAOYSA-N 309.276 0.974 30 40 DCEB CCn1cc(C#N)c(=O)n(Cc2nc(C(C)(C)C)no2)c1=O 24048879 QYDMKXQRONHNOV-UHFFFAOYSA-N 303.322 0.630 30 40 DCEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCCCC2)c1=O 31456199 IGEQCDGSAJWTEG-UHFFFAOYSA-N 302.334 0.229 30 40 DCEB O=C1N=C(O)/C(=N\Nc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1 4018729 OSHRTFTVBXNDGC-UHFFFAOYSA-N 321.205 0.298 30 40 DCEB C#CCN1CCN(Cn2nc(-c3cccs3)oc2=O)CC1 44756689 PLYKDPMQRKAFBT-UHFFFAOYSA-N 304.375 0.773 30 40 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N#Cc1ccc(CCC(=O)N2CCCN(CC(N)=O)CC2)cc1 71829360 NSEDMLXVWIKAFS-UHFFFAOYSA-N 314.389 0.510 30 40 DCEB O=C1CCC(=O)N1CCS(=O)(=O)OCC(F)(F)C(F)F 3156154 GUNOLVWRBUHPMF-UHFFFAOYSA-N 321.248 0.382 30 40 DCEB C[C@@H](C#N)OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3334684 JOQLYNOISHOXRE-NSHDSACASA-N 324.358 0.776 30 40 DCEB N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@H]2c1ccc2c(c1)OCO2 15021500 BKXNOGJDCAAKDM-QEJZJMRPSA-N 324.296 0.604 30 40 DCEB N#CC1(NC(=O)c2ccc[nH]c2=O)CCC2(CC1)OCCO2 69817965 CCSBNSCXIRJRBA-UHFFFAOYSA-N 303.318 0.684 30 40 DCEB C[C@H](C(=O)/N=C1/NCCS1)N1C(=O)c2ccccc2C1=O 2626257 VOBQBRVBJOZKGZ-MRVPVSSYSA-N 303.343 0.890 30 40 DCEB C=CCNC(=O)NC(=O)COc1ccc(-n2cnnn2)cc1 7988392 ROQAAKXHCBIUTP-UHFFFAOYSA-N 302.294 0.053 30 40 DCEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1nnc(C(=O)O)[nH]1 12470026 ZLBFYNLBULEBEE-DHDCSXOGSA-N 313.277 0.694 30 40 DCEB C#CCNC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(OC)cc1 48365843 VSYJZSHRUOVQBH-HNNXBMFYSA-N 315.373 0.848 30 40 DCEB C#CCN1CCC(C(=O)NCCNC(=O)OC(C)(C)C)CC1 65407829 MAMQSXBNFIWUPR-UHFFFAOYSA-N 309.410 0.973 30 40 DCEB N#Cc1ccc(CN2CCN(C(=O)CCn3cncn3)CC2)cc1 71793801 IEPUCPUSMSPGRB-UHFFFAOYSA-N 324.388 0.884 30 40 DCEB Cn1cc(/C=C2/COc3ccc(F)cc3C2=O)c(=O)n(C)c1=O 89749764 ZQOJQAPQYPIOST-YHYXMXQVSA-N 316.288 0.882 30 40 DCEB N#CCN1C(=O)N[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O 9498042 PNECDIQSLXTLTK-CYBMUJFWSA-N 323.305 0.274 30 40 DCEB N#Cc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1 14099379 YZBAAQYOWJCMFX-UHFFFAOYSA-N 307.375 0.849 30 40 DCEB N#Cc1cccnc1NCCNC(=O)N[C@H]1CCCCNC1=O 45668536 XNGZFFINOBBFAT-LBPRGKRZSA-N 316.365 0.333 30 40 DCEB CN1CCN(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)CC1 225804114 PRWLCMXEZKBOKI-GFCCVEGCSA-N 316.365 0.169 30 40 DCEB COCCS(=O)(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 263703426 ODPQGXMUNICGNZ-UHFFFAOYSA-N 323.418 0.652 30 40 DCEB CC(C)(O)/C=C/[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@@H]1O 1772591183 KPKVAUACKDHOFR-WGASIIMUSA-N 312.362 0.192 30 40 DCEB CS(=O)(=O)O[C@@H]1CSC[C@H]1NC(=O)c1ccccc1 3897393 XKAIZQVEFDBPBX-GHMZBOCLSA-N 301.389 0.877 30 40 DCEB biogenic Cn1c(=O)c2c(nc(N/N=C\c3ccco3)n2C)n(C)c1=O 4894860 XAFNRWWAYMGCJQ-AUWJEWJLSA-N 302.294 0.010 30 40 DCEB CN(C)c1nc(N)nc([C@@H](C#N)C(=O)Nc2ccccc2F)n1 89326859 AYTBHMROKPVTLA-MRVPVSSYSA-N 315.312 0.905 30 40 DCEB COC(=O)[C@]1(CC(=O)c2ccco2)N=C(S)NC(=O)[C@@H]1C#N 6385091 WHTWVMJAKQYVDP-WPPNPWJKSA-N 321.314 0.320 30 40 DCEB CNC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 40476250 LUJBTTHJCZFWGQ-UHFFFAOYSA-N 308.363 0.204 30 40 DCEB CCS(=O)(=O)N(C)CCCNC(=O)Cc1ccc(C#N)cc1 58393151 JJXCMQJBOHWNDO-UHFFFAOYSA-N 323.418 0.889 30 40 DCEB CC(C)CN1CCO[C@@H](C/N=C(/N)NCCc2ccccn2)C1 72272409 FHRXWAKEDJOUSO-INIZCTEOSA-N 319.453 0.885 30 40 DCEB CC/N=C(/NCc1cccnc1OC)N1CCN(C(C)=O)CC1 75583193 UDILSCKCAMMQRH-UHFFFAOYSA-N 319.409 0.720 30 40 DCEB C=CCN1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 100937762 DRTHRFADDDIKEI-QNHQHOPMSA-N 302.421 0.925 30 40 DCEB N#Cc1ccnc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1 1888850260 FBSIHHITMYHIQW-GFCCVEGCSA-N 301.350 0.423 30 40 DCEB COc1ccc(S(=O)(=O)N=C2NCN(C(C)C)CN2)cc1 40387079 JUXCNZHUPJILOC-UHFFFAOYSA-N 312.395 0.558 30 40 DCEB CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccco1)CC2 96230117 GWHHENALRYWOKX-UHFFFAOYSA-N 316.361 0.552 30 40 DCEB N#Cc1ccc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)nc1 1889101361 BJUWIQRQAOIPJC-CYBMUJFWSA-N 302.334 0.017 30 40 DCEB Cn1cc(N2CC[C@@H](NC(=O)C3(C#N)CCCC3)C2=O)cn1 98010405 OJHWBRFHYQESHY-GFCCVEGCSA-N 301.350 0.726 30 40 DCEB C[C@@H]1CCCN(/C(=N\C[C@H]2CCCO2)NCC(=O)N(C)C)C1 195532354 JIXDAGFPOMMMKK-ZIAGYGMSSA-N 310.442 0.931 30 40 DCEB C/C(=N/NC(N)=S)c1ccc(/C(C)=N/NC(N)=S)cc1 17192996 IFFLYNGBOLZAGJ-BSHIDLADSA-N 308.436 0.801 30 40 DCEB N=C(N)N/N=C1\C/C(=N\NC(=N)N)c2cc3ccccc3cc21 17121087 UJQDRPLHEPIIAC-ZIOPAAQOSA-N 308.349 0.618 30 40 DCEB C=CCNC(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O 58296871 OEDXWZYJAIZBAZ-OAHLLOKOSA-N 305.309 0.895 30 40 DCEB N/C(=N/Cc1ccc(N2CCOCC2)c(F)c1)N1CCOCC1 75127914 HVLVYDRPSUJWOL-UHFFFAOYSA-N 322.384 0.809 30 40 DCEB CS(=O)(=O)OC[C@H]1CCCC[C@H]1COS(C)(=O)=O 78095467 JIHKCHWEXXZTOU-AOOOYVTPSA-N 300.398 0.745 30 40 DCEB in-vitro Cn1cnc(CNS(=O)(=O)c2ccc(C#N)cc2Cl)n1 97054309 RDLJXZXBMSVJSK-UHFFFAOYSA-N 311.754 0.819 30 40 DCEB CCN=c1ccnc(N2CCN(c3ccc(C#N)cn3)CC2)[nH]1 1888849723 VWRWAWYIUIQCRE-UHFFFAOYSA-N 309.377 0.924 30 40 DCEB Cn1c(=O)c2c([C@H]3CC=CCC3)c(C#N)c(N)nc2n(C)c1=O 20636241 DWAMOCBPUJYONG-VIFPVBQESA-N 311.345 0.910 30 40 DCEB CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)CC(F)F)CC1 91555973 LLGZVWJMFBWJGG-LBPRGKRZSA-N 302.369 0.876 30 40 DCEB COc1ccc(CNC(=O)[C@H](C)[N+]23CCN(CC2)CC3)cc1 12550467 CCKTZTJUDBUUIS-AWEZNQCLSA-O 304.414 0.846 30 40 DCEB Cc1cc(C#N)ccc1OCC(=O)N[C@@H]1CCS(=O)(=O)C1 65595286 KHPFMFMNIQEAGM-GFCCVEGCSA-N 308.359 0.549 30 40 DCEB CS(=O)(=O)O[C@@H]1C[C@@H]2CC[C@@H]3C[C@@H](OS(C)(=O)=O)C1C23 101138141 BAXUBUJUXYCPRH-AJNFLOCTSA-N 324.420 0.742 30 40 DCEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)Cc1nc(C)no1 585108517 ZTXBGAJTXGFRQA-VXGBXAGGSA-N 304.350 0.698 30 40 DCEB O=c1[nH]c2ccc(N=C3NCCN3)c(Br)c2[nH]c1=O 13546459 HCKOHBASICGZOR-UHFFFAOYSA-N 324.138 0.159 30 40 DCEB in-vitro C=CCCS(=O)(=O)N1CCC[C@@H]1CN1CCC[C@@H]1CO 95433353 RNSPKIQXJSOLPU-ZIAGYGMSSA-N 302.440 0.813 30 40 DCEB CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)CC(F)F)CC1 91555971 LLGZVWJMFBWJGG-GFCCVEGCSA-N 302.369 0.876 30 40 DCEB CS(=O)(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N 30335590 JLZHSGUBEBYNRS-UHFFFAOYSA-N 319.390 0.808 30 40 DCEB CC(C)[C@@H](NC(=O)CN(C)c1ccc(C#N)cn1)C(=O)N(C)C 58244634 GYDKOMRZLIGBEY-OAHLLOKOSA-N 317.393 0.618 30 40 DCEB CN(CC(=O)N[C@](C)(C#N)CCc1ccccc1)S(C)(=O)=O 71893459 QXQXKYGWQBWOHI-HNNXBMFYSA-N 323.418 0.909 30 40 DCEB N#CCOC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3564671 IUUVBSBRNOVQBA-UHFFFAOYSA-N 310.331 0.388 30 40 DCEB CCO[C@@H]1C[C@@H](N(C)c2c(C#N)c(=O)n(C)c(=O)n2C)C1(C)C 72293823 YOHRSUNTCKQDFI-VXGBXAGGSA-N 320.393 0.595 30 40 DCEB C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1ccc(O)cc1O 6691633 ASTQZAVMJUHWBB-WRCICQQISA-N 323.330 0.884 30 40 DCEB O=C(COc1ccc(/C=N/n2cnnc2)cc1)N1CCOCC1 409009962 IWNWUFJPDOFPHF-GIJQJNRQSA-N 315.333 0.398 30 40 DCEB N#Cc1ccnc(N2CCN(CCCC(=O)NC(N)=O)CC2)c1 48310407 HPTIZVKHIOTBQG-UHFFFAOYSA-N 316.365 0.050 30 40 DCEB COc1ccc([C@H]2/C(=C(/C)O)C(=O)C(=O)N2CCO)c(OC)c1 106309332 VLWZLTDZGZUDGC-SSUFTNFISA-N 321.329 0.981 30 40 DCEB O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO 223812713 HVYBQFVWPFEDEN-UHFFFAOYSA-N 320.092 0.538 30 40 DCEB Cn1ccnc1[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccccc1 14144601 ITSLZGQTUXDAQU-HNNXBMFYSA-N 321.344 0.789 30 40 DCEB N#Cc1cc(C#N)c(SCc2cc(=O)[nH]c(=O)[nH]2)nc1N 18227766 KBERLHSHZPFPNO-UHFFFAOYSA-N 300.303 0.076 30 40 DCEB C#CCN1CCC[C@H]1C(=O)Nc1ccc(S(C)(=O)=O)nc1 72277425 JGJHKJHELMAXMI-LBPRGKRZSA-N 307.375 0.521 30 40 DCEB C=CCN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O 96077146 ZYMSWAWADIVDGN-UHFFFAOYSA-N 301.394 0.776 30 40 DCEB Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C 1776008024 TUVFAZCTSLEQDI-UHFFFAOYSA-N 311.349 0.351 30 40 DCEB COc1ccc(-c2cc3c(=O)n(C/C(N)=N/O)ccn3n2)cc1 57352226 XMNSWWVLTCXELV-UHFFFAOYSA-N 313.317 0.918 30 40 DCEB CCC(CC)(CNc1c(C#N)c(=O)n(C)c(=O)n1C)N(C)C 29622605 SBYPYKSIQWRAPS-UHFFFAOYSA-N 307.398 0.488 30 40 DCEB C[C@H](C(=O)NC(N)=O)N1CCN(c2cccc(F)c2C#N)CC1 29857051 RXKJUWNAHKRIFM-SNVBAGLBSA-N 319.340 0.403 30 40 DCEB O=C(O)C[C@@H]1S/C(=N\N=C\c2ccc3c(c2)OCO3)NC1=O 5514183 XXOQUKWFUJCYFV-ZFGNZVLRSA-N 321.314 0.812 30 40 DCEB C/N=C(\NCCCN1CCCCCC1)NCCNC(=O)C1CC1 73938642 ZFCQHPLFXBBIEV-UHFFFAOYSA-N 323.485 0.944 30 40 DCEB C=CCNC(=O)CN1CCN([C@H]2CCCN(C(C)C)C2=O)CC1 79014031 KKURLVPWHZLTCE-HNNXBMFYSA-N 322.453 0.306 30 40 DCEB CN(CCC#N)C(=O)CN1C(=O)c2ccccc2CS1(=O)=O 58290454 NMVNCDSMUJIIIJ-UHFFFAOYSA-N 321.358 0.344 30 40 DCEB Cc1nc(CN2CCCN(CC(=O)N(C)CCC#N)CC2)no1 75131295 BILUYKQWQMENQX-UHFFFAOYSA-N 320.397 0.258 30 40 DCEB C=CCN1CCOC[C@]2(C1)CN(S(=O)(=O)C1CC1)CCO2 2055819314 VEFYXDYSEKYVHU-AWEZNQCLSA-N 316.423 0.068 30 40 DCEB N#CCN(CC#N)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 58168827 UZYMWTSXRMKNLU-UHFFFAOYSA-N 306.303 0.055 30 40 DCEB N#CC1(NC(=O)CN2CCN(C(=O)C3CC3)CC2)CCCC1 14185146 FUJQYSNBFVPNHO-UHFFFAOYSA-N 304.394 0.493 30 40 DCEB C#CCNC(=O)COC(=O)c1cc(Br)ccc1N 7695105 NOMXVHAIDAHZJZ-UHFFFAOYSA-N 311.135 0.938 30 40 DCEB CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 141261234 JDRSMPFHFNXQRB-DGADGQDISA-N 320.426 0.944 30 40 DCEB CC[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCCC1 42110477 PDFBCAZKBIFGHU-NSHDSACASA-N 305.382 0.242 30 40 DCEB N#CC1(NC(=O)CN2CCO[C@H](Cn3cccn3)C2)CCCC1 69372264 XBLKINFAXHJHEY-AWEZNQCLSA-N 317.393 0.536 30 40 DCEB CCN(C[C@@H](C)C#N)C(=O)CN1CCN(C[C@@H]2CCCO2)CC1 71915608 SPLKABNZJMKLOA-HOTGVXAUSA-N 322.453 0.791 30 40 DCEB N#CCN1CCN(S(=O)(=O)N2CCC[C@@H]2c2ccco2)CC1 84432384 HAYJNGJJDWRRID-CYBMUJFWSA-N 324.406 0.802 30 40 DCEB O=C(O)[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)C=C[C@H]1N2Cc1ccccc1 100134677 RIJSDQUHLSYCDR-FMKGYKFTSA-N 301.298 0.780 30 40 DCEB in-vitro [O-][N+]1=C2CCC/C(=N/O)[C@]2(O)[C@H]2CCCC[C@@]21N1CCOCC1 104269479 RVDDMZVJRQNLED-KNWHKQQOSA-N 323.393 0.915 30 40 DCEB N#Cc1ccccc1S(=O)(=O)N1CC(Nc2cccnn2)C1 618255839 JWYTZLHHWBXSHK-UHFFFAOYSA-N 315.358 0.833 30 40 DCEB C=CCN1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21 101224881 HEYXOPJKLHECAU-SCADTSMHSA-N 300.405 0.679 30 40 DCEB N/C(=N\C[C@@]1(N2CCOCC2)CCSC1)N1CCCCC1 95948346 NBWBAXGHRFPSND-HNNXBMFYSA-N 312.483 0.995 30 40 DCEB N#Cc1ccncc1N1CCO[C@H](C(=O)N2CCOCC2)C1 1889108767 HGEPHJKDVKVYLR-AWEZNQCLSA-N 302.334 0.017 30 40 DCEB N#CCSc1nc(CCc2n[nH]c(SCC#N)n2)n[nH]1 2581630 OLCVPBOXHYLMGV-UHFFFAOYSA-N 306.380 0.939 30 40 DCEB C/C(=N\NC(N)=S)[C@@]1(C)C[C@@]2(CC(C)(C)OC2=O)C(=O)O1 4497898 YQINBAFGCQXUBM-IDIWCXONSA-N 313.379 0.613 30 40 DCEB Oc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1O 21540031 SQXVEGIYCLPMSR-MHWRWJLKSA-N 324.406 0.228 30 40 DCEB CCn1cc(C#N)c(=O)n(C[C@@H](O)COc2ccccc2)c1=O 28919884 YRVQXDFIDNMZIA-CYBMUJFWSA-N 315.329 0.341 30 40 DCEB O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2 102802761 SQWBCPZOMLACLW-RQEBYQBTSA-N 312.281 0.688 30 40 DCEB NC(=O)COc1ccccc1/C=N\N1C(=O)CSC1=S 409327522 KOLCEKMMPCHPDK-RZNTYIFUSA-N 309.372 0.745 30 40 DCEB C#CCN1CCN(Cn2nc(-c3ccc(F)cc3)oc2=O)CC1 29436575 MFLWYWYBLAEMGT-UHFFFAOYSA-N 316.336 0.851 30 40 DCEB Cc1nccn1C[C@@H](C)CNc1c(C#N)c(=O)n(C)c(=O)n1C 48325096 HHVJMIMWGODUES-JTQLQIEISA-N 316.365 0.209 30 40 DCEB COc1ccc(-c2c(C#N)c(N)n(N)c(=O)c2C#N)c(OC)c1 342746 LWNFTFZODRBVBP-UHFFFAOYSA-N 311.301 0.572 30 40 DCEB C[C@@H](C(=O)NC(N)=O)N1CCN(c2cccc(F)c2C#N)CC1 29857053 RXKJUWNAHKRIFM-JTQLQIEISA-N 319.340 0.403 30 40 DCEB C=CCNC(=O)CN1CCN(CC(=O)NCC=C)[C@@H](CCC)C1 75109351 VVLTYLWUWOTDRL-HNNXBMFYSA-N 322.453 0.377 30 40 DCEB Cc1cc(C)c(NN=C2C(=O)NC(=O)NC2=O)c([N+](=O)[O-])c1 408720513 SGGFNMRCISYGBJ-UHFFFAOYSA-N 305.250 0.346 30 40 DCEB N#C/C(=N/Nc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1 27026243 XBYHEOAQPGLEQY-YXQUIRMVSA-N 324.337 0.420 30 40 DCEB CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(=O)N(C)CCC#N 71880493 XFYLTQIFQZIDHY-LSDHHAIUSA-N 306.410 0.834 30 40 DCEB Cn1c(N2CCC[C@H](C(F)(F)F)C2)c(C#N)c(=O)n(C)c1=O 71889259 OMCZRNPDPCNGQV-QMMMGPOBSA-N 316.283 0.734 30 40 DCEB COc1ccccc1C(=O)C[n+]1cc([N+](=O)[O-])n(CCO)c1C 54362859 PSYNTPVNKXTFMX-UHFFFAOYSA-N 320.325 0.876 30 40 DCEB 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DRTHRFADDDIKEI-CGWHOVSOSA-N 302.421 0.925 30 40 DCEB CC(=O)/C(=C/N1CC(=O)NC1=S)C(=O)Nc1ccccc1 5601686 NHRDLBFDEGNFMQ-XFFZJAGNSA-N 303.343 0.815 30 40 DCEB Cn1c(NCCCNc2ccccn2)c(C#N)c(=O)n(C)c1=O 40555548 MBTPEPCVMXYEEG-UHFFFAOYSA-N 314.349 0.265 30 40 DCEB CCCCN1C(=O)C(=O)N(CC(=O)N[C@](C)(C#N)C2CC2)C1=O 48234326 LLTMKABBUZZWGN-OAHLLOKOSA-N 320.349 0.386 30 40 DCEB C[C@@H](O)CN1CCN(CC(=O)N(C)C2(C#N)CCCCC2)CC1 69652355 SRQGNHYCFMQWBT-OAHLLOKOSA-N 322.453 0.670 30 40 DCEB COc1ccc(CC/N=C(/N)NC[C@H](C)N2CCOCC2)cc1 78724165 XMOGTDUPPDBJDI-AWEZNQCLSA-N 320.437 0.863 30 40 DCEB COc1cc(OC)nc(NCCCc2n[nH]c(N)c2C#N)n1 95972296 FPMFWJRIIFIOIY-UHFFFAOYSA-N 303.326 0.715 30 40 DCEB CN(CC(=O)NCc1cccc(C#N)c1)c1ncnc2[nH]cnc12 56751950 CYNKEKPJZYQNRT-UHFFFAOYSA-N 321.344 0.977 30 40 DCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCNC(=O)CC1 75125614 SYOOYYKYAQNSDO-UHFFFAOYSA-N 316.361 0.145 30 40 DCEB COc1cc(NC(=O)C[n+]2cccc(C(N)=O)c2)cc(OC)c1 6453629 WESVGCJVPSVTMM-UHFFFAOYSA-O 316.337 0.729 30 40 DCEB N#Cc1ccc(N2CCN(C(=O)[C@@H]3COCCO3)CC2)nc1 71820644 ZLFZOUNDCATGBZ-ZDUSSCGKSA-N 302.334 0.017 30 40 DCEB N#CCCN(CCN1CCOCC1)C(=O)NCC(F)(F)F 71908621 PYBIQBLSJKGHEE-UHFFFAOYSA-N 308.304 0.806 30 40 DCEB N#Cc1ccnc(N2CCN(C(=O)c3ccc[nH]c3=O)CC2)c1 30938837 FIYXHCBFBOAOKU-UHFFFAOYSA-N 309.329 0.604 30 40 DCEB COCCN(CCOC)C[C@@H](O)COc1ccc(C#N)cc1 6552171 GNBVHIBRFMLGEO-OAHLLOKOSA-N 308.378 0.893 30 40 DCEB CS(=O)(=O)N1CC[C@@]2(C[C@@H](Nc3cccc(C#N)n3)CO2)C1 107785952 XFPNPFDIXCGOAF-TZMCWYRMSA-N 322.390 0.558 30 40 DCEB CCN(CC)S(=O)(=O)/N=C(\O)c1ccc2c(c1)nnn2C 84773521 SXQPOYGIYNFLSR-UHFFFAOYSA-N 311.367 0.860 30 40 DCEB C#CCOc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C 13510393 YNYCURUBLMMHAI-UHFFFAOYSA-N 324.340 0.494 30 40 DCEB CC(C)[C@H](C#N)N1CCN(CC(=O)NCc2ccccn2)CC1 71897205 UUUPFIOSMLMJKW-INIZCTEOSA-N 315.421 0.864 30 40 DCEB C#C[C@@H](NC(=O)NC[C@H]1CCN(S(C)(=O)=O)C1)C(C)C 225593711 AUCCUZPSGQBQND-VXGBXAGGSA-N 301.412 0.225 30 40 DCEB O=S(=O)(N=C1NCN(Cc2ccco2)CN1)c1ccccc1 19959200 GAQJBNYEEPYVGI-UHFFFAOYSA-N 320.374 0.934 30 40 DCEB C/N=C1/S[C@H](CC(=O)NCCCOC(C)C)C(=O)N1C 1893228 RTDSPZBRUBBPOB-WBNXYMAISA-N 301.412 0.867 30 40 DCEB N#Cc1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1 3841767 GCASBJFEEMKBTM-UMSGYPCISA-N 305.359 0.372 30 40 DCEB biogenic,in-vitro C=CCNC(=O)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O 58292918 ATQHMOWZTVFHIO-UHFFFAOYSA-N 319.317 0.823 30 40 DCEB CC(C)Cc1n[nH]c(/N=C(\O)CNC(=O)c2cnccn2)n1 95480118 TUSPFIXWOCQMEJ-UHFFFAOYSA-N 303.326 0.811 30 40 DCEB CCn1c(=O)c(/C(C)=N/C[C@@H](O)CO)c(O)c2ccccc21 101156809 LUZMMBJCCAAKSD-JDAJCMJVSA-N 304.346 0.889 30 40 DCEB CCOC(=O)c1nnn(/N=C/c2ccc([N+](=O)[O-])cc2)c1O 5957540 YSUGSORZRBOAEK-NTUHNPAUSA-N 305.250 0.951 30 40 DCEB CNC(=O)C1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 10667494 LXSGWRLEMCWUCQ-UHFFFAOYSA-N 307.375 0.705 30 40 DCEB CC(C)C[C@H](C#N)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 69706271 NDNKQIVTSJHGHR-VXGBXAGGSA-N 301.412 0.712 30 40 DCEB C=C(C)CN1CCC(NC(=O)N2CCC(C(N)=O)CC2)CC1 71879954 IWKJDIKOVMHWCL-UHFFFAOYSA-N 308.426 0.934 30 40 DCEB CC(C)(O)[C@@H]1C[C@]23O[C@@H]2[C@@H]2OC(C)(C)[C@H](O)C[C@]24O[C@H]4[C@H]3O1 1772591339 UKJNXUQZWNVCLW-OWFYNPRSSA-N 312.362 0.132 30 40 DCEB CN([C@@H]1CCN(c2ccc(C#N)cn2)C1)S(=O)(=O)C1CC1 1888844228 FLNHJGWPHWNRFR-GFCCVEGCSA-N 306.391 0.956 30 40 DCEB N#Cc1ncn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)n1 12553994 AVPFHTURBLRPOE-UHFFFAOYSA-N 314.324 0.638 30 40 DCEB CC(=O)N1CCCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1 65523188 JUBVRWPWQMTPIL-UHFFFAOYSA-N 315.377 0.470 30 40 DCEB COCCOCCCN/C(=N\C1CC1)NC[C@H]1CCCN1C 76016564 HFKQUWONYPDSOZ-OAHLLOKOSA-N 312.458 0.831 30 40 DCEB C#CCN1CCCC[C@@H]1C(=O)N1CCC2(CC1)COC(=O)N2 96010915 AZQUJVDWOUDZIF-CYBMUJFWSA-N 305.378 0.575 30 40 DCEB CC(=O)N1C(=O)/C(=N/N=C2\NC(=O)CS2)c2ccccc21 101414461 NUSTWIKBYDIWLK-RVDMUPIBSA-N 302.315 0.503 30 40 DCEB CC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C#N)C(=O)N[C@]1(C)O 102685795 HSELHAZEJJZANH-KYEXWDHISA-N 317.301 0.862 30 40 DCEB CCNC(=O)[C@@H](C)NC(=O)c1ccc(NC(=O)CC#N)cc1 12569451 LRXQKRRQNZIOJS-SNVBAGLBSA-N 302.334 0.793 30 40 DCEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCS(C)(=O)=O)C1=O 48324223 KGTRHGMCZRHVBI-CQSZACIVSA-N 321.358 0.370 30 40 DCEB CN1C(=O)[C@H](CC(=O)O)S/C1=N\N=C\c1ccc(O)cc1O 5093752 QFZUIBCBSXEMAY-MZHPZJAPSA-N 323.330 0.836 30 40 DCEB COc1cccc([C@H]2[C@]3(C#N)C4(N=C(N)[C@@]23C#N)OCCO4)c1 103010488 UBYHRJXKBPDDTK-YUELXQCFSA-N 310.313 0.884 30 40 DCEB CCOC[C@@H](O)CN1CCN(C(=O)c2cccc(C#N)c2)CC1 71881856 FFJMGHRGCGYQTN-INIZCTEOSA-N 317.389 0.713 30 40 DCEB O=C(NCC/N=C/c1ccccn1)C(=O)NCc1ccccn1 68604232 GRMDCECVYZBMPE-GZTJUZNOSA-N 311.345 0.328 30 40 DCEB C=CCN1CCCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)CC1 72252511 PHGXFCQPOBJOJS-ZDUSSCGKSA-N 315.439 0.131 30 40 DCEB C#CCNC(=O)CNC(=O)c1ccc(OC(F)F)c(OC)c1 22762566 FWINSHNGNMIGGP-UHFFFAOYSA-N 312.272 0.776 30 40 DCEB CS(=O)(=O)Nc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 12605771 AYCPTBGFBALFME-UHFFFAOYSA-N 305.319 0.404 30 40 DCEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nnn(C)n1 16136656 WBUQAFKHLUOJHK-WDZFZDKYSA-N 306.242 0.863 30 40 DCEB CN(C(=O)CNc1cccc(C#N)c1)[C@@H]1CCS(=O)(=O)C1 57897222 ZYUGRHOIBCZOSB-CYBMUJFWSA-N 307.375 0.616 30 40 DCEB C[C@H](O)CN1CCN(C(=O)COc2ccc(CC#N)cc2)CC1 71871377 RGNVMRIQJMTXRJ-AWEZNQCLSA-N 317.389 0.656 30 40 DCEB N#Cc1ccc(OCCN2CCO[C@@H](Cn3cncn3)C2)cc1 72253364 NWVXMGQZIXMFFQ-MRXNPFEDSA-N 313.361 0.930 30 40 DCEB CCCCOC(=O)[C@H](C)O/N=C(/C(=O)O)c1nsc(N)n1 95933670 HBJZQUOXCNYJOA-JOCIYDPTSA-N 316.339 0.657 30 40 DCEB NC(=S)N/N=C1\C[C@H](n2nnc3ccccc32)[C@H]2CO[C@H]1O2 109066323 PAGVZMOWKBBNPT-ZLHKQHFCSA-N 318.362 0.307 30 40 DCEB COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCO)c1 81970 WXFZXCSWZMTJJJ-CQSZACIVSA-N 321.329 0.981 30 40 DCEB CC(C)[C@H](Oc1ccccc1C#N)C(=O)N1CCNC(=O)C1 42939422 PSJJUXCMSFNXBG-HNNXBMFYSA-N 301.346 0.920 30 40 DCEB C#CC[C@@H](NS(=O)(=O)c1c(F)cccc1Cl)C(N)=O 97147222 BRVLGJLSLHYVDL-SECBINFHSA-N 304.730 0.635 30 40 DCEB N#Cc1ccc(S(=O)(=O)N[C@H]2CCCn3ncnc32)cn1 97013433 WJQIBOFUTMGDDN-NSHDSACASA-N 304.335 0.358 30 40 DCEB C=CCNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 225313238 SBFSMCOAPDSUGF-UHFFFAOYSA-N 304.397 0.987 30 40 DCEB C[C@@H]1CCCN(C(=O)CCn2cc(C#N)c(O)nc2=O)CC1 585140566 HFFNNWJSWDOEKM-LLVKDONJSA-N 304.350 0.859 30 40 DCEB C=C(C)CN(CC)C(=O)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O 40050065 BYPYMZRBIBMUKH-UHFFFAOYSA-N 322.321 0.280 30 40 DCEB COC1(OC)C(NC(=O)c2ccccc2O)=CC(=O)[C@@H]2O[C@@H]21 44560066 QEWNFXQPRKSOEB-STQMWFEESA-N 305.286 0.345 30 40 DCEB COCCN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)C[C@@H]1C 69841351 JVACHSIUWZFHTE-BBRMVZONSA-N 308.426 0.447 30 40 DCEB CN(C[C@H](O)CN1CCOCC1)C(=O)C#Cc1ccccc1 82983474 LHSANOBXIQLROP-INIZCTEOSA-N 302.374 0.190 30 40 DCEB CCOC(=O)[C@@H]1N=C(NN=C(C)C)S[C@H]1C(=O)OCC 255188233 JBHPPLSBRAHOPJ-RKDXNWHRSA-N 301.368 0.938 30 40 DCEB N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCOCC1 256047736 OHKGFKUTDIEVOH-UHFFFAOYSA-N 300.278 0.884 30 40 DCEB COCCN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)C[C@@H]1C 106776583 JVACHSIUWZFHTE-XJKSGUPXSA-N 308.426 0.447 30 40 DCEB COc1cc(C#N)ccc1OCc1cc(=O)n(C)c(=O)n1C 10892817 PDAJRARJDLEKQD-UHFFFAOYSA-N 301.302 0.543 30 40 DCEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)CN(C)S(C)(=O)=O)s1 102763770 GJVJQDMZUCWYMU-VIFPVBQESA-N 314.388 0.840 30 40 DCEB C=CCNC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C 4942247 UDKQKYFQEXTYBY-UHFFFAOYSA-N 320.374 0.027 30 40 DCEB C#CCOc1ccc(CCNC(=O)NCC[S@](C)=O)cc1 95398075 GEYPJEPEYAJADE-OAQYLSRUSA-N 308.403 0.919 30 40 DCEB C/N=C(/O)NC1CN(S(=O)(=O)c2cccc(Cl)c2)C1 330032278 KZGZBWSFCIWRAO-UHFFFAOYSA-N 303.771 0.846 30 40 DCEB C#CCNC(=O)CN1CCCN(C(=O)N(CC)C(C)C)CC1 97141737 CGLXCHZCYDQTOH-UHFFFAOYSA-N 308.426 0.594 30 40 DCEB C=CCNC(=O)NCCc1ccc(OC)c(S(N)(=O)=O)c1 97230565 RPXMVOTYTXFQGN-UHFFFAOYSA-N 313.379 0.370 30 40 DCEB CC(C)C[C@H](/N=C(/O)[C@@H]1CCC(=O)N1C)C(=O)Nc1cc[nH]n1 329464366 UWTCZYJIHMICIX-QWRGUYRKSA-N 321.381 1.340 30 40 DCEB CCn1ncc(/C=C/C(=O)c2c(O)[nH]c(=O)sc2=O)c1C 36619594 TYWZJYMNKDUYEK-SNAWJCMRSA-N 307.331 0.923 30 40 DCEB Cn1c(N2CCO[C@@H]3CCCC[C@@H]32)c(C#N)c(=O)n(C)c1=O 95407827 JHFDJISCXGJISJ-NWDGAFQWSA-N 304.350 0.103 30 40 DCEB CCc1nnc(N/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)n1N 408720713 XKWBQUQYCLQBQU-OVCLIPMQSA-N 318.341 0.975 30 40 DCEB C=C(Br)COC(=O)[C@@H]1CCCN1S(C)(=O)=O 61009637 GARQNTIMHRDBTG-QMMMGPOBSA-N 312.185 0.862 30 40 DCEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccc2c(c1)OCO2 100205435 BKXNOGJDCAAKDM-VHDGCEQUSA-N 324.296 0.604 30 40 DCEB CC/N=C(\NCC)NC[C@]1(N2CCOCC2)CCSC1 195529798 TYHHCIJQTIEZHO-CQSZACIVSA-N 300.472 0.769 30 40 DCEB CN([C@H]1CCCN(c2nccnc2C#N)C1)S(=O)(=O)C1CC1 2086889394 RPEGBMKMBUHMFO-NSHDSACASA-N 321.406 0.741 30 40 DCEB N#CC1CCN(C(=O)C2CCN([C@H]3CCCNC3=O)CC2)CC1 1849575101 KRGMYTKXLJCDLR-HNNXBMFYSA-N 318.421 0.739 30 40 DCEB COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCO)c(OC)c1 81619 BVRGBANQXXGHTI-CQSZACIVSA-N 321.329 0.981 30 40 DCEB biogenic N#C[C@@H]1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@H]1c1ccc(O)cc1 4141968 IVQIIKPRSLUNNF-KKUMJFAQSA-O 308.317 0.801 30 40 DCEB C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 32138853 FDWGAHNJQCATRA-OMNBBPDLSA-N 310.309 0.754 30 40 DCEB C#CCn1/c(=N/C(=O)CC)sc2cc(S(N)(=O)=O)ccc21 100875713 GZRLUDRHPBEBOS-SQFISAMPSA-N 323.399 0.821 30 40 DCEB CCOC(=O)CNC(=O)c1n[nH]c2c1C(=O)C(Cl)=CC2=O 4879362 DYUWEVFTPXXCSM-UHFFFAOYSA-N 311.681 0.204 30 40 DCEB N#Cc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1 14117196 NFHJONKSSPIOEB-UHFFFAOYSA-N 312.373 0.595 30 40 DCEB Cc1c(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cnn1C 31081098 YEQMFCLJOUGFCZ-UHFFFAOYSA-N 310.361 0.958 30 40 DCEB C=CCN1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 100937759 DRTHRFADDDIKEI-FLNMKHRVSA-N 302.421 0.925 30 40 DCEB COc1cc(/C=N\Nc2nnc(C)n2N)ccc1OC(C)C 408974004 UGZLRZFCRPXRLE-PXNMLYILSA-N 304.354 1.542 30 40 DCEB C[C@@H](NC(=O)/C=C/c1ccco1)C(=O)ON1C(=O)CCC1=O 644163616 GBWLISUHPZYUSV-XNPJLODASA-N 306.274 0.405 30 40 DCEB O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 19799948 HFWSERJXEFXYQE-DIKZTBAESA-N 313.269 0.867 30 40 DCEB CN(CC(=O)N1CCCC1)C[C@@H](O)COc1ccc(C#N)cc1 22981551 DOMBURQKEMPRQH-OAHLLOKOSA-N 317.389 0.852 30 40 DCEB CCn1c(=O)n(CCC#N)c2cc(S(=O)(=O)N(C)C)ccc21 28918731 JAIHXWONWJETJM-UHFFFAOYSA-N 322.390 0.987 30 40 DCEB Cn1c(NC[C@@H](O)c2ccc(F)cc2)c(C#N)c(=O)n(C)c1=O 44933834 LLOJLKYWBHJGBD-GFCCVEGCSA-N 318.308 0.240 30 40 DCEB CCOC(=O)c1ccc(N/N=C2/C(=O)N(C(C)=O)N=C2N)cc1 5958292 HGZDREOLBNMUTD-GZTJUZNOSA-N 317.305 0.292 30 40 DCEB CC(C)[C@](C)(C#N)NC(=O)Cn1c(-c2ccccn2)noc1=O 58295150 YHECLMHJJUDSCL-HNNXBMFYSA-N 315.333 0.953 30 40 DCEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCOC 217437271 CWZMUWNIUQCNRM-UHFFFAOYSA-N 314.363 0.907 30 40 DCEB O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1cccc([N+](=O)[O-])c1 19319176 SCLRWHICIJNUIP-UHFFFAOYSA-N 304.330 0.286 30 40 DCEB COC(=O)[C@@H]1CCCN1CC(=O)NCC#Cc1ccccc1 95397225 GGEGUTMDVXVQOM-HNNXBMFYSA-N 300.358 0.792 30 40 DCEB C=CCNC(=O)NC(=O)CSc1nc2nc(C)cc(C)n2n1 3393091 LVSKWPUCGJXHOE-UHFFFAOYSA-N 320.378 0.845 30 40 DCEB C=CCO[C@H]1CCN(C(=O)CNC(C)=O)[C@H]1Cc1ccncc1 96045679 NDMNFBHKMFEOOV-HOTGVXAUSA-N 317.389 0.932 30 40 DCEB C=CCN1CCO[C@@H]2CN(C(=O)c3csnn3)CC[C@@H]2C1 1565547825 SLHXMLVPLGTWON-DGCLKSJQSA-N 308.407 0.887 30 40 DCEB C=C1O[C@H](n2cnc3c(N)[n+]([O-])cnc32)[C@H]2OC(C)(C)O[C@@H]12 1619204 FEVHDWRJMUTSOR-AUTRQRHGSA-N 305.294 0.210 30 40 DCEB C#CCNC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O 7186085 HMJMBMXMMBDNPB-UHFFFAOYSA-N 307.313 0.332 30 40 DCEB C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CO)nn1 8298147 OQOLLZOILAKJMR-CFVMTHIKSA-N 319.409 0.125 30 40 DCEB biogenic,in-vitro CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccccc1 19798485 QEEVEESGESRIHZ-CQSZACIVSA-N 304.346 0.553 30 40 DCEB CC(C)(C)c1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)no1 40543281 QOAJOZUJPREMTO-UHFFFAOYSA-N 315.333 0.945 30 40 DCEB CCn1cc(C#N)c(=O)n(Cc2nc(N)c3ccccc3n2)c1=O 71918147 VFHOGFGKKCTOIT-UHFFFAOYSA-N 322.328 0.475 30 40 DCEB C=CCN1CCN(C)C2(CCN(Cc3cnn(C)c3)CC2)C1=O 96230082 SAUWSMUZUQOJQJ-UHFFFAOYSA-N 317.437 0.715 30 40 DCEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)N2CCNC2=O)C1 225489480 GSOQHJZKQHQLON-SNVBAGLBSA-N 316.321 0.337 30 40 DCEB Cn1c(=O)c2nc(N/N=C/c3ccccc3)cnc2n(C)c1=O 5575779 KFMHTRPROCQHBH-CAOOACKPSA-N 310.317 0.473 30 40 DCEB Cc1cccc(Cn2[nH]cc/c2=N\C(=O)Cn2cnc(C#N)n2)c1 103547265 QSUKPAUQDUBYEW-HMMYKYKNSA-N 321.344 0.764 30 40 DCEB C[C@@]1(C2CC2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O 7044076 YLQKVQJZNSOPBY-AWEZNQCLSA-N 304.350 0.659 30 40 DCEB C=C(Cl)CS(=O)(=O)N[C@@H]1CC(=O)N(CC(F)(F)F)C1 195578797 MQAVDBRJZHVWLX-SSDOTTSWSA-N 320.720 0.822 30 40 DCEB C[C@@H]1CN(S(=O)(=O)CCNc2ncccc2C#N)C[C@@H](C)O1 40520197 FHINTJMBFVTKRI-VXGBXAGGSA-N 324.406 0.804 30 40 DCEB C=CC[C@@H](NC(C)=O)C(=O)N[C@@H]1CCCc2[nH]c(=O)ccc21 56401248 XXXCVBPYXUXTPM-ZIAGYGMSSA-N 303.362 0.949 30 40 DCEB N#Cc1ccnc(N2CCN(c3ncccc3C(N)=O)CC2)c1 13017022 UNOJRBGILGXTNQ-UHFFFAOYSA-N 308.345 0.774 30 40 DCEB Cc1ccc(NS(=O)(=O)CC/N=C(/N)NC2CC2)cc1F 72280365 NDKWZMDNUQYPPF-UHFFFAOYSA-N 314.386 0.943 30 40 DCEB C#CCNC(=O)[C@H](C)N1CCC([C@@H](O)c2nccn2C)CC1 89925819 DTLVNYQDLMAIDU-GXTWGEPZSA-N 304.394 0.303 30 40 DCEB COc1ccc2nc(N=C3NCN(CCO)CN3)nc(C)c2c1 19330705 WRSVDBSWWJVAIK-UHFFFAOYSA-N 316.365 0.336 30 40 DCEB O=C(O)C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O 20548307 IGXNOOKXQVDIGZ-QMMMGPOBSA-N 318.314 0.405 30 40 DCEB CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1ccc(O)cc1O 541888584 OSLQMYVDOAPMBP-UHFFFAOYSA-N 315.333 0.980 30 40 DCEB CC#CCNC(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 136041206 IVOOACLKELNTOE-CQSZACIVSA-N 306.410 0.348 30 40 DCEB C=CCNC(=O)NC(=O)CN1[C@H](C(=O)OC)C[C@H]2CCCC[C@@H]21 41624623 SJQARJZGQCEKPD-AGIUHOORSA-N 323.393 0.804 30 40 DCEB C[C@@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 100187867 FDWGAHNJQCATRA-UTJXIGIESA-N 310.309 0.754 30 40 DCEB CNC(=O)c1cnc2n1CCN(C(=O)c1cccc(C#N)c1)C2 105219153 HTIWVXWVWGGTPL-UHFFFAOYSA-N 309.329 0.770 30 40 DCEB N#Cc1ccc(N2CCC(CS(N)(=O)=O)CC2)c([N+](=O)[O-])c1 71899623 ODVBCKLHIAFUEA-UHFFFAOYSA-N 324.362 0.971 30 40 DCEB N#CCCN(CCN1CCOCC1)c1ncnc2nccnc12 222285575 PCOKYUWFZHFJLR-UHFFFAOYSA-N 313.365 0.472 30 40 DCEB COCCNC(=O)CN1CCN(c2nc(C)ccc2C#N)CC1 160391311 FGLCBGBJPOLNOI-UHFFFAOYSA-N 317.393 0.146 30 40 DCEB CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CCCN(CC#N)C1 57921171 MGEUGVZSUCERHU-LBPRGKRZSA-N 310.398 0.863 30 40 DCEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(CC#N)CC1 69737649 GBVSHABALPSOJJ-UHFFFAOYSA-N 324.362 0.733 30 40 DCEB COCC/N=C1/NC(=O)[C@H](CC(=O)NCc2ccccc2)S1 21132754 VZFKBJXRQCNOGR-LBPRGKRZSA-N 321.402 0.927 30 40 DCEB C=CCn1c(=O)n(CC=C)c(=O)n(CCN2CCCCC2)c1=O 194375793 HJNMTLGYPXUCRX-UHFFFAOYSA-N 320.393 0.030 30 40 DCEB NC(N)=Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1 12960962 CFFKDDLABFMJTH-UHFFFAOYSA-N 315.358 0.887 30 40 DCEB CCn1c(=O)[nH]c2cc(C(=O)NC3(C#N)CCC3)ccc2c1=O 58404975 BNMYWEJHECAKJW-UHFFFAOYSA-N 312.329 0.886 30 40 DCEB Cc1nnc(N2CCC(CS(N)(=O)=O)CC2)c(C#N)c1C 71899621 OVJDGHKVHUWMKV-UHFFFAOYSA-N 309.395 0.470 30 40 DCEB N#Cc1cccc(S(=O)(=O)NCCCN2CCCC2=O)c1 14099378 AKWYAPYDRISYFR-UHFFFAOYSA-N 307.375 0.849 30 40 DCEB C=CCNC(=O)CN1CCN(CC(=O)NCC=C)[C@H](CCC)C1 75109349 VVLTYLWUWOTDRL-OAHLLOKOSA-N 322.453 0.377 30 40 DCEB C=C(Cl)CS(=O)(=O)N[C@H]1CC(=O)N(CC(F)(F)F)C1 195578799 MQAVDBRJZHVWLX-ZETCQYMHSA-N 320.720 0.822 30 40 DCEB C=CCNC(=O)CN1CCC(NC(=O)c2scnc2C)CC1 51100288 COPOCGSRDWKPJM-UHFFFAOYSA-N 322.434 0.948 30 40 DCEB C=CCOC[C@H]1CN(S(=O)(=O)C2CC2)Cc2nnn(C)c21 2055750752 VUOKGZJXXFPIQN-SNVBAGLBSA-N 312.395 0.409 30 40 DCEB COc1ccccc1[C@@H](C/N=C(/N)N1CCOCC1)N(C)C 104155109 PMRWEPKARQZBAK-CQSZACIVSA-N 306.410 0.945 30 40 DCEB C#CCOC[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2139538 FGWYSSQLUOTENV-ZNMIVQPWSA-N 302.374 0.278 30 40 DCEB biogenic N#Cc1nc(NC(=O)CN2C(=O)c3ccccc3C2=O)[nH]c1C#N 3182513 LNWBRGPNHRMCOC-UHFFFAOYSA-N 320.268 0.388 30 40 DCEB CS(=O)(=O)N1NC(=N)/C(=N/Nc2ccccc2Cl)C1=N 4478178 PKGAOAWHHBBLHN-YBPNIDACSA-N 314.758 0.842 30 40 DCEB COc1cc(C#N)ccc1OCC(=O)N[C@@H]1CCCCNC1=O 42113503 RUWWYLGKZXECEH-GFCCVEGCSA-N 317.345 0.731 30 40 DCEB C#CCOC[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2139536 FGWYSSQLUOTENV-RRFJBIMHSA-N 302.374 0.278 30 40 DCEB biogenic C=CCNC(=O)c1ccccc1NC(=O)C(=O)N[C@@H](CC)CO 408709600 UVPFMWWKPWSVFR-NSHDSACASA-N 319.361 0.428 30 40 DCEB Cc1nn(CC(=O)Nc2c(C)nn(C)c2C)c(=O)c(C#N)c1C 7385487 ZAVWPICFLBJCPG-UHFFFAOYSA-N 314.349 0.721 30 40 DCEB C=CCN1CCOC[C@]2(C1)CN(C(=O)C1(F)CCC1)CCO2 1614927585 WUUMEZWZYBORKJ-HNNXBMFYSA-N 312.385 0.994 30 40 DCEB C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)c1scnc1C(=O)O 572717855 GYJSZGDCPAFIFU-YUMQZZPRSA-N 318.376 0.711 30 40 DCEB COc1ccc(/C=N/Nc2nnc(C)n2N)c2sc(=O)oc12 5748766 ZPDGNYSAFNGHCI-LHHJGKSTSA-N 320.334 0.923 30 40 DCEB C#CCN(Cc1cccc(C)n1)Cc1nc(N)nc(N(C)C)n1 83216224 QLLVQBTZLBWQQZ-UHFFFAOYSA-N 311.393 0.859 30 40 DCEB C=CCO[C@H](C)C(=O)N1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 78900288 KSBMURQVWMYEAB-MNOVXSKESA-N 306.366 0.806 30 40 DCEB Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 5248615 JCUINJCHHQFUAD-VIZOYTHASA-N 314.305 0.112 30 40 DCEB COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 14447051 YYCRAERBSFHMPL-XFKAJCMBSA-N 313.353 0.824 30 40 DCEB biogenic,in-vitro C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31165481 FLXYFXDZJHWWGW-VJQRDGCPSA-N 316.394 0.494 30 40 DCEB biogenic,in-vitro O=C(O)[C@@H]1[C@@H]2C=CC(=O)[C@H]([C@@H]1C(=O)O)N2Cc1ccccc1 57680547 RIJSDQUHLSYCDR-IGHBBLSQSA-N 301.298 0.780 30 40 DCEB in-vitro Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cnn(C)c1 54289435 YZWKQJRMYRSURC-UHFFFAOYSA-N 313.361 0.846 30 40 DCEB CN(C)S(=O)(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 90607655 HNDHQQAETBYEPZ-UHFFFAOYSA-N 310.379 0.603 30 40 DCEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C#N)CO 218140926 VVGQXMRMJBJJBI-MCIONIFRSA-N 309.343 0.818 30 40 DCEB C=CCn1nc2n(c(=O)c1=O)CCN2c1ccc(OC)cc1 8849088 UIUBLRXOGDPYNU-UHFFFAOYSA-N 300.318 0.751 30 40 DCEB O=C1NC(=S)N=C(O)/C1=N\Nc1cc([N+](=O)[O-])ccc1O 16385827 GDJSFOLPLIBWMI-UHFFFAOYSA-N 309.263 0.440 30 40 DCEB C#CCNS(=O)(=O)c1cccc(C(=O)N(CC#N)C2CC2)c1 58281987 JZFSHUPWOXLRBC-UHFFFAOYSA-N 317.370 0.726 30 40 DCEB N#Cc1ccc(CSCC(=O)N2CCN(CCO)CC2)cc1 96573581 DGNNHVKSVLZMMQ-UHFFFAOYSA-N 319.430 0.928 30 40 DCEB CN(C)Cc1nc(CSCCNC(=O)C[N+](=O)[O-])cs1 102214226 SVJOOHIZNUJXJK-UHFFFAOYSA-N 318.424 0.831 30 40 DCEB in-vitro COc1ccc(C(=O)NC/C(O)=N/c2ncn[nH]2)cc1OC 23141974 CZLBPQWGXGQAFI-UHFFFAOYSA-N 305.294 0.840 30 40 DCEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CN2CCOCC2)C1=O 65553549 GWAWRTNESDNEMG-INIZCTEOSA-N 314.345 0.615 30 40 DCEB COCCN1CCN(CC(=O)N(C)C2(C#N)CCCCC2)CC1 69668167 ODNNSIHBXWJGNA-UHFFFAOYSA-N 322.453 0.935 30 40 DCEB CC(C)(C#N)CCCN1CCC[C@@H](CNS(N)(=O)=O)C1 78972649 YFJXZJWCKNGLDA-LBPRGKRZSA-N 302.444 0.821 30 40 DCEB COC(=O)c1ccc(NC(=O)CN2CCN(CC#N)CC2)cc1 96900677 IQQSOIZOFKFHSH-UHFFFAOYSA-N 316.361 0.553 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)CCc3cncnc3)C[C@H]21 1565542492 HSXMTBDUDPNFRG-ZIAGYGMSSA-N 316.361 0.033 30 40 DCEB C#CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC 113852978 GAEDAHUIDIHTLD-UHFFFAOYSA-N 300.270 0.457 30 40 DCEB CCc1n[nH]c([C@@H]2CN(CCn3cc(C#N)cn3)CCO2)n1 78892561 ZFTKGBJQUKYMGX-LBPRGKRZSA-N 301.354 0.509 30 40 DCEB C=CCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 409028595 PVHIEOMODZAZIC-UHFFFAOYSA-N 313.335 0.663 30 40 DCEB C=CCN1CCOC[C@@]2(C1)CN(Cc1cnn(C)c1)CCO2 96049785 VMJDMKMAHPSIME-MRXNPFEDSA-N 306.410 0.509 30 40 DCEB N#Cc1ccnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)c1 1889101411 RWOIBVLUTOJCQM-ZDUSSCGKSA-N 302.334 0.017 30 40 DCEB C#CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 46671850 VEZNTXZQOXAUCR-ZDUSSCGKSA-N 306.387 0.837 30 40 DCEB CCO[C@@H]1C[C@@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)C12CCC2 95401380 GKHLCNQXGGEQFU-VXGBXAGGSA-N 318.377 0.715 30 40 DCEB NC(=O)NC(=O)C[C@@H]1SC(N/N=C/c2ccccc2)=NC1=O 13496926 VEXOPEFRKDMNIP-HXBVQPGFSA-N 319.346 0.193 30 40 DCEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccccc1C(=O)O 101387717 ZMQITUZQMWFDLL-DHDCSXOGSA-N 305.319 0.614 30 40 DCEB CCn1cc(C#N)c(=O)n(CCOc2cccc(C#N)c2)c1=O 57990955 NIIDVLKYSWKOTG-UHFFFAOYSA-N 310.313 0.852 30 40 DCEB C=CCCO[C@H](C)C(=O)N(CCOC)[C@H]1CCS(=O)(=O)C1 83888376 NAPNAMDSZULNGK-OLZOCXBDSA-N 319.423 0.630 30 40 DCEB C=C(Cl)CS(=O)(=O)N1CCN(Cc2nc(C)no2)CC1 195578745 BWJWBJVDFBMALC-UHFFFAOYSA-N 320.802 0.578 30 40 DCEB C/N=C(\c1ccccc1)N1CCN(CC(=O)NC2CC2)CC1 105033469 BMGLHLOZASQKCK-ISLYRVAYSA-N 300.406 0.959 30 40 DCEB CC(C)N(CCNc1c(C#N)c(=O)n(C)c(=O)n1C)C(C)C 14159016 DQXNXSXGDMRJNL-UHFFFAOYSA-N 307.398 0.486 30 40 DCEB COc1cccc([C@@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c1 55220711 UBYHRJXKBPDDTK-BPLDGKMQSA-N 310.313 0.884 30 40 DCEB C=CCNC(=O)[C@@H](C)OC(=O)C(=O)NCCCc1ccccc1 65501715 WEVACBZHNNDOQM-CYBMUJFWSA-N 318.373 0.969 30 40 DCEB Cn1cc(CCC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 71820651 MBDYKSVVBGDKBJ-UHFFFAOYSA-N 324.388 0.968 30 40 DCEB CO[C@H]1CCCN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1 91555003 JBOXPYQCKJIKLE-HOTGVXAUSA-N 322.453 0.790 30 40 DCEB CCOc1cccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1 96501833 CTEXYVWGBUBFJU-UHFFFAOYSA-N 312.329 0.670 30 40 DCEB C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C)c1=N 100809872 AZOONJVMYUHGNG-UHFFFAOYSA-N 309.329 0.581 30 40 DCEB C=CCOC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2nnn(C)c21 2055750751 VUOKGZJXXFPIQN-JTQLQIEISA-N 312.395 0.409 30 40 DCEB C#CC[C@@H](NS(=O)(=O)c1cc(OC)ccc1Cl)C(N)=O 89434914 KWEDFVONWPFBKD-SNVBAGLBSA-N 316.766 0.504 30 40 DCEB C=CCN1CC2(CCN(C(=O)C3CCOCC3)CC2)OCC1=O 96062156 PBUMOHXHSYNTDS-UHFFFAOYSA-N 322.405 0.819 30 40 DCEB C[C@H]1CCCN(C[C@H](C)NS(=O)(=O)N(C)CCC#N)C1 252586303 OYRMBCHAKPKTDM-STQMWFEESA-N 302.444 0.787 30 40 DCEB CS(=O)(=O)O[C@H]1CSC[C@@H]1NC(=O)c1ccccc1 2271115 XKAIZQVEFDBPBX-QWRGUYRKSA-N 301.389 0.877 30 40 DCEB biogenic Cc1nn(Cc2cc(=O)n3ccccc3n2)c(=O)c(C#N)c1C 24834200 HAAQSLKKHLIUQM-UHFFFAOYSA-N 307.313 0.788 30 40 DCEB CC(C)N1C[C@@H](C(=O)NCCNc2ncccc2C#N)CC1=O 53219066 JKMKCGPOZMDMLN-ZDUSSCGKSA-N 315.377 0.738 30 40 DCEB COC(=O)C1CCN(S(=O)(=O)/N=C(\O)[C@H](C)SC)CC1 78411347 RXLAZLDAAWVCGD-QMMMGPOBSA-N 324.424 0.824 30 40 DCEB COCCN1C(=O)C(=O)/C(=C(/C)NCCO)[C@H]1c1ccccc1 100224865 UFNNSYKUVOYDTR-IKESIWSLSA-N 318.373 0.641 30 40 DCEB CN(CC1CN(c2ccc(C#N)cn2)C1)S(=O)(=O)C1CC1 1888849745 BRMDUKGWTVBNSC-UHFFFAOYSA-N 306.391 0.813 30 40 DCEB C[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1)N1CCOCC1 24681720 DUJVUPPMYFOBMW-LBPRGKRZSA-N 309.391 0.557 30 40 DCEB CO[C@@H]1CCCN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1 195549358 JBOXPYQCKJIKLE-CVEARBPZSA-N 322.453 0.790 30 40 DCEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2c[nH]c(=O)[nH]2)C1 225484984 GYCDRKWXYNHBHH-VIFPVBQESA-N 314.305 0.048 30 40 DCEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)N1CCN(S(C)(=O)=O)C1=O 952989468 GJTZAEYHYMZOIO-PHIMTYICSA-N 313.379 0.987 30 40 DCEB N#C[C@@H]1C(=O)N=C(N2CCN(C=O)CC2)NC12CCCCC2 14163000 MVNJWDBAAMSOQH-GFCCVEGCSA-N 303.366 0.089 30 40 DCEB C=CC[C@@H]1N(CCCOC)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]12O3 239562542 BZHVGNCPPJLVLZ-QCPCCJPKSA-N 307.346 0.834 30 40 DCEB CS(=O)(=O)CCN1CCN(c2ccc(F)cc2C#N)CC1 91504288 CLKQEXYVMOPJHV-UHFFFAOYSA-N 311.382 0.864 30 40 DCEB N/C(=N/N=C\c1cccn1-c1ccc([N+](=O)[O-])cc1)N[N+](=O)[O-] 33909131 XCQCJIVJTGCKLH-ZSOIEALJSA-N 317.265 0.815 30 40 DCEB C[n+]1cc(C(=O)NCC[N+]2(C)CCCCC2)ccc1/C=N/O 306973 BSJNNZPAMBTIOM-UHFFFAOYSA-P 306.410 0.680 30 40 DCEB CC(=O)O/N=C(N)/C(=N\OC(C)=O)c1nc2ccccc2[nH]1 5378676 WPTAFBCNGKISEY-GZTJUZNOSA-N 303.278 0.665 30 40 DCEB Cc1nn(CC(=O)NC(=O)NC2CCCC2)c(=O)c(C#N)c1C 7442061 BJDFHUKTTBAFBM-UHFFFAOYSA-N 317.349 0.500 30 40 DCEB C#CCNC(=O)[C@]1(Cc2cc([C@H]3CCOC3)no2)CCCNC1 12219311 NKVARRRSAYBFBZ-GUYCJALGSA-N 317.389 0.840 30 40 DCEB C[C@H](COCC(F)(F)F)Nc1c(C#N)c(=O)n(C)c(=O)n1C 71836865 RRSJHDZEEXQAFK-SSDOTTSWSA-N 320.271 0.335 30 40 DCEB CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C(=O)O 252516673 VWWZQTIOWZFECI-LOWVWBTDSA-N 309.299 0.520 30 40 DCEB N#Cc1ccsc1NC(=O)COC(=O)C1=NNC(=O)CC1 6566452 QVCGWCYAJLSGPM-UHFFFAOYSA-N 306.303 0.367 30 40 DCEB C=CCNC(=S)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 4426064 FLYDUTAHCGVSIH-UHFFFAOYSA-N 316.386 0.618 30 40 DCEB N#Cc1ncn(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)n1 14144358 KLUCQVZVCFVUBL-UHFFFAOYSA-N 311.284 0.848 30 40 DCEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)Cc1ccn(C)n1 585108514 ZMKWYHNEEXNKKW-ZIAGYGMSSA-N 302.378 0.741 30 40 DCEB N#Cc1c(NC(=O)CN2CC[C@@H](C(N)=O)C2)sc2c1CCC2 71812672 UGCMBNBTAHTPDY-SECBINFHSA-N 318.402 0.854 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3ccncc3F)C[C@H]21 96246323 QRDONAVLWWHGHM-CHWSQXEVSA-N 305.309 0.459 30 40 DCEB Cn1cc(S(=O)(=O)Nc2ccccc2C#N)cc1C(N)=O 89749967 CTJHXCHJROMLEL-UHFFFAOYSA-N 304.331 0.796 30 40 DCEB CC(C)(C)c1nnc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)o1 95398214 SOGGDLMCWYSSRK-UHFFFAOYSA-N 315.333 0.557 30 40 DCEB O=S1(=O)OCCOS(=O)(=O)C1(F)Cc1ccccc1 1644429 RHDNLDLLMFBEQQ-UHFFFAOYSA-N 310.324 0.559 30 40 DCEB Cc1nnc2n1CCN(C[C@@H](O)COc1ccc(C#N)cc1)C2 71871922 ZPRQVAKMZHVULU-CQSZACIVSA-N 313.361 0.714 30 40 DCEB C=CCNc1nc(C(=O)O[C@@H](C)C(=O)NC(=O)NC)cs1 5040255 IEVVRKZOFYGLLO-ZETCQYMHSA-N 312.351 0.742 30 40 DCEB C[C@H](C#N)OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3334685 JOQLYNOISHOXRE-LLVKDONJSA-N 324.358 0.776 30 40 DCEB CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(O)cc1 17992583 XRAXUPMVORBLGT-AWEZNQCLSA-N 320.345 0.259 30 40 DCEB CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 19680313 SIMIIZQTRACRHB-NSHDSACASA-N 314.388 0.366 30 40 DCEB CO[C@@H]1CCCN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 110705425 JBOXPYQCKJIKLE-HZPDHXFCSA-N 322.453 0.790 30 40 DCEB C#CCC(C)(C)OC[C@@H](O)CN1CCN(C(=O)OCC)CC1 28295211 WJWOTRSGLRPQGJ-AWEZNQCLSA-N 312.410 0.940 30 40 DCEB C=CCN1CCN(C)C(=O)[C@]12CCN(c1ncc(F)cn1)C2 96076908 KMHBNUPUXPOHDN-OAHLLOKOSA-N 305.357 0.525 30 40 DCEB N#Cc1cccc(OCCN2CCO[C@H](Cn3cncn3)C2)c1 70018017 YGICEFICCLACTD-INIZCTEOSA-N 313.361 0.930 30 40 DCEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)COCC)C2 96076967 RVODHHJCUIYYFZ-QGZVFWFLSA-N 323.437 0.733 30 40 DCEB C=CCN1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCOC1)CCO2 96229411 UHVUQPKSNCPJRX-ZBFHGGJFSA-N 310.394 0.139 30 40 DCEB N#CC1(NC(=O)Cn2nnn(-c3ccccc3)c2=O)CCCC1 9048459 XEWATTVEGYRQDI-UHFFFAOYSA-N 312.333 0.382 30 40 DCEB C#CCCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 58217973 XWRNIKOKACRVDI-UHFFFAOYSA-N 324.384 0.564 30 40 DCEB CC#CCNC(=O)NCCN1CCN(C(=O)C2CCCC2)CC1 95977501 YAFLEFCRUMRFPZ-UHFFFAOYSA-N 320.437 0.643 30 40 DCEB C=CCNS(=O)(=O)c1ccc(OCC(=O)NC)c(Cl)c1 226686243 SJLCJGLWROFQNQ-UHFFFAOYSA-N 318.782 0.929 30 40 DCEB C#CC(C)(C)NC(=O)CN(c1ccccc1OC)S(C)(=O)=O 408906835 IVLPZTKOIOIPIH-UHFFFAOYSA-N 324.402 0.989 30 40 DCEB N#Cc1nccnc1N1CCO[C@H](C(=O)N2CCCCC2)C1 1888834678 DCRDPTREQWXWFI-ZDUSSCGKSA-N 301.350 0.566 30 40 DCEB N#Cc1nc(N)n(CC(=O)Nc2ccc3c(c2)OCO3)c1C#N 8217167 SZUVBNNRMIGUNN-UHFFFAOYSA-N 310.273 0.576 30 40 DCEB COc1ccccc1CCNc1c(C#N)c(=O)n(C)c(=O)n1C 14166620 XJELATWPYQWVAX-UHFFFAOYSA-N 314.345 0.619 30 40 DCEB COc1ccccc1-n1c(/N=C/N(C)C)cc(=O)n(C)c1=O 102826918 KYUPHQOVYLAAEL-MHWRWJLKSA-N 302.334 0.766 30 40 DCEB CS(=O)(=O)N1CCC2(CN(C(=O)C3(C#N)CCCC3)C2)C1 1565546895 BBZCVHFNVVTIRJ-UHFFFAOYSA-N 311.407 0.564 30 40 DCEB O=C1C(SCCO)=C(SCCO)C(=O)c2[nH]cnc21 1668072 CJVWPQABKJLKAK-UHFFFAOYSA-N 300.361 0.451 30 40 DCEB in-vitro CC(C)[C@](C)(C#N)NC(=O)CN1CCN(c2ncccn2)CC1 34886998 KYCFLVKRLACHLS-INIZCTEOSA-N 316.409 0.653 30 40 DCEB CC(C)[C@@](C)(C#N)NC(=O)Cn1c(-c2ccccn2)noc1=O 58295147 YHECLMHJJUDSCL-OAHLLOKOSA-N 315.333 0.953 30 40 DCEB Cc1nn(C[C@@H](O)CN2C[C@H](C)O[C@H](C)C2)c(=O)c(C#N)c1C 71825094 RUTREQHRQZDILB-WDMOLILDSA-N 320.393 0.202 30 40 DCEB NC(=S)N/N=C1\C[C@@H](n2nnc3ccccc32)[C@@H]2CO[C@@H]1O2 101624301 PAGVZMOWKBBNPT-ZMKIANRVSA-N 318.362 0.307 30 40 DCEB N#Cc1cn(Cc2nc(Cc3ccccc3)no2)c(=O)nc1O 504222574 GDNUYRAELHXEDN-UHFFFAOYSA-N 309.285 0.843 30 40 DCEB CC(C)=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 95061 QHCGABPTSMIOEY-UHFFFAOYSA-N 321.385 0.353 30 40 DCEB N#Cc1ccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 6321848 KHTSGGOENXXKOS-LBPRGKRZSA-N 322.342 0.018 30 40 DCEB C#CCN1CCC(C(=O)NCCNC(=O)c2ccccc2)CC1 65402477 YDMYDAGTHBBXHF-UHFFFAOYSA-N 313.401 0.878 30 40 DCEB N/C(=N/Cc1ccnc(N2CCOCC2)c1)N1CCSCC1 71847231 RWTWBTUHNIONNS-UHFFFAOYSA-N 321.450 0.782 30 40 DCEB CCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 76945567 CGVLVOOFCGWBCS-BJJPWKGXSA-N 308.440 0.880 30 40 DCEB in-vitro CC#CCCNS(=O)(=O)c1ccccc1S(C)(=O)=O 95996950 JSRMMJZUELXPNK-UHFFFAOYSA-N 301.389 0.782 30 40 DCEB Cn1cc(C(=O)N2CCC(Oc3ncccc3C#N)CC2)nn1 96119296 CXWMETXWSFWUMY-UHFFFAOYSA-N 312.333 0.765 30 40 DCEB N/C(=N\C[C@@H]([C@@H]1CCOC1)N1CCOCC1)N1CCCCCC1 97228071 DSIMLBBLADDTLS-CVEARBPZSA-N 324.469 0.914 30 40 DCEB C#CCOc1cc(OC)ccc1C=C1C(=O)NC(=O)NC1=O 408801697 BBSPDUBBWZDYHK-UHFFFAOYSA-N 300.270 0.457 30 40 DCEB CCN1CCn2nnc(CNC(=O)C3(C#N)CCCC3)c2C1=O 1565556439 UABGUKWPBYMBQG-UHFFFAOYSA-N 316.365 0.454 30 40 DCEB Cn1c(=O)c2c(nc(N/N=C/c3ccco3)n2C)n(C)c1=O 4312520 XAFNRWWAYMGCJQ-VGOFMYFVSA-N 302.294 0.010 30 40 DCEB COc1ccc(-n2nnc3c(=O)n(CC#N)cnc32)cc1OC 4341889 MDOLLIFLUDQARG-UHFFFAOYSA-N 312.289 0.518 30 40 DCEB C=CCN1C(=O)N/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O 4682180 KSOPFDUXAMBKOE-DHZHZOJOSA-N 312.329 0.956 30 40 DCEB CN1[C@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]21 103262637 STECJAGHUSJQJN-YZXKGSGOSA-N 303.358 0.918 30 40 DCEB CN1C(=O)[C@@H]2[C@H]3O[C@H]([C@H]2C1=O)[C@@H]1ON=C(c2ccc(C#N)cc2)[C@@H]31 105635025 OZRAWQDORAFFRG-GPOOSLAASA-N 323.308 0.289 30 40 DCEB COc1cc(/C=N/Nc2nncn2N)cc2sc(=O)oc12 15081730 BWKCTWGPVUGHRH-YIXHJXPBSA-N 306.307 0.614 30 40 DCEB CC(=O)N1CCN(C(=O)CN(CC#N)Cc2ccccc2)CC1 69532597 KUENOZIMWRYGNT-UHFFFAOYSA-N 314.389 0.703 30 40 DCEB N#Cc1cn(C2CC2)c(=O)n(Cc2nnsc2Cl)c1=O 42156797 NYWFPSXGNNUIFW-UHFFFAOYSA-N 309.738 0.770 30 40 DCEB CN(C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)C1=CCCC1 42157134 FRADHTRWXHXTMG-UHFFFAOYSA-N 314.345 0.743 30 40 DCEB CC(=O)C(C(=O)N1CCOCC1)=C1SC(C(=O)O)S1 62716054 GSAYKJWZPLWDPV-UHFFFAOYSA-N 303.361 0.537 30 40 DCEB COc1ccc(S(=O)(=O)NC[C@H](C)C#N)cc1CC(=O)O 545546375 ZOVAGIJUMMFPFY-SECBINFHSA-N 312.347 0.760 30 40 DCEB C[C@H](C(=O)/N=C1/NCCS1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 4164032 FGKNYHBWMACBRP-UTLUCORTSA-N 307.375 0.545 30 40 DCEB COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3O[C@@H]2[C@@H](O)C=C1 14719062 JCHWTVUGTSYUOL-BJOHPYRUSA-N 318.281 0.229 30 40 DCEB biogenic,in-vitro CCOc1cc(/C=N/n2nnnc2N)cc([N+](=O)[O-])c1OCC 16688400 JCNBYXNAHLHIQM-VGOFMYFVSA-N 321.297 0.843 30 40 DCEB N#Cc1ccc(S(=O)(=O)N(CC(N)=O)C2CCCC2)cc1 47281827 ISVNXUBDFINUDO-UHFFFAOYSA-N 307.375 0.977 30 40 DCEB C=CCCO[C@H](C)C(=O)NCc1cccc(S(N)(=O)=O)c1 66313984 WPWFACHHZMMMOI-LLVKDONJSA-N 312.391 0.931 30 40 DCEB CCO[C@H]1C[C@@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)C12CCC2 95401381 GKHLCNQXGGEQFU-NEPJUHHUSA-N 318.377 0.715 30 40 DCEB CCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 100759478 CGVLVOOFCGWBCS-QMVSFRDZSA-N 308.440 0.880 30 40 DCEB in-vitro COC1=CC(=O)C(C(C)=O)=C(C2(C)C(=O)CCCC2=O)C1=O 104222765 AJMPYGVLOWOVMM-UHFFFAOYSA-N 304.298 0.883 30 40 DCEB C=CCNS(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1 8191445 GXVIFQUJRCGFGB-UHFFFAOYSA-N 310.375 0.623 30 40 DCEB C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CO)nn1 8298144 OQOLLZOILAKJMR-YUELXQCFSA-N 319.409 0.125 30 40 DCEB biogenic,in-vitro C#CCNC(=O)COc1ccc(C)cc1S(=O)(=O)N(C)C 53876239 WUCKOXDRVUUINC-UHFFFAOYSA-N 310.375 0.374 30 40 DCEB C#CCNC(=O)N1CCN(CC(=O)N[C@H]2CCC[C@@H](C)C2)CC1 66595709 IPSVCKBCEOYLAA-CABCVRRESA-N 320.437 0.642 30 40 DCEB CCN(CC(=O)N1CCNC(=O)C1)[C@@H](C)c1ccc(C#N)cc1 71821752 KTKJFNPAPCDCRM-ZDUSSCGKSA-N 314.389 0.900 30 40 DCEB N/C(=N\CC1(CN2CCOCC2)CCCCC1)N1CCOCC1 95964291 SBYFLZYYLWRIHG-UHFFFAOYSA-N 324.469 0.916 30 40 DCEB CNC(=O)[C@@H](C#N)C(=O)CNC(=O)NCc1ccc(Cl)cc1 100752487 TXGGSKAPSBAWAG-NSHDSACASA-N 322.752 0.594 30 40 DCEB Cc1cccc(N/N=C(\C(=O)N2CCOCC2)C(N)=S)c1 4477674 HYAHVYQDCQVEBD-ATVHPVEESA-N 306.391 0.908 30 40 DCEB N#Cc1c(NC(=O)CCN2CCNC(=O)C2)sc2c1CCC2 28852355 KWOSNOJVBIEGAP-UHFFFAOYSA-N 318.402 0.869 30 40 DCEB C=C(C)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 44914176 UUKGBAPBSLALDE-KBPBESRZSA-N 317.455 0.534 30 40 DCEB N#Cc1cn(CCOc2ccc3c(c2)OCO3)c(=O)nc1O 48325390 LRRPXBZGVMWGCC-UHFFFAOYSA-N 301.258 0.628 30 40 DCEB Cc1nn(C[C@@H](O)CN2CCC(C)CC2)c(=O)c(C#N)c1C 71825098 YZIOSDQHODMDPB-AWEZNQCLSA-N 304.394 0.825 30 40 DCEB Cn1c(=O)c2c(-c3cccc(O)c3)c(C#N)c(N)nc2n(C)c1=O 91690410 AIXWXICDWPFMPV-UHFFFAOYSA-N 323.312 0.459 30 40 DCEB N#Cc1nn(-c2ccc(F)cc2)nc1N1CCN(CCO)CC1 256048596 USHDHCZOLVVRGQ-UHFFFAOYSA-N 316.340 0.392 30 40 DCEB CN1CCN(CC#N)C(=O)C12CCN(C(=O)C1(F)CC1)CC2 1565544845 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Cc1nc(CN(C)[C@@H]2CCN(CCn3cc(C#N)cn3)C2)no1 76047272 XUIOSBCYKKALAU-CQSZACIVSA-N 315.381 0.653 30 40 DCEB CN1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1 19897416 PQUKIXAKDBOLFX-UHFFFAOYSA-N 324.388 0.930 30 40 DCEB N#CCCNC(=O)c1ncn2c1CC[C@@H](C(=O)NCC1CC1)C2 2055772372 CXBJSVDOGSRZSN-GFCCVEGCSA-N 315.377 0.615 30 40 DCEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C#N)C(N)=O)cc1 358176 IZRIVHNLCGXLOC-SFQUDFHCSA-N 323.378 0.494 30 40 DCEB COc1cc(C#N)c(NC(=O)CN2CCOCC2)cc1OC 19858592 GTIOHHFSTGSHNY-UHFFFAOYSA-N 305.334 0.846 30 40 DCEB C#CCCN1CCN(C(=O)CNC(=O)c2ccoc2C)CC1 58357779 XVJWNMGQEGNYQX-UHFFFAOYSA-N 303.362 0.485 30 40 DCEB N#Cc1ccc(CN2CCN(C(=O)c3nccnc3N)CC2)cc1 14043543 QRCCJMQOYJSHES-UHFFFAOYSA-N 322.372 0.888 30 40 DCEB C=CCNC(=O)CCNC(=O)N1CC(=O)Nc2ccccc21 8743611 VAQPYWZJCVLNFV-UHFFFAOYSA-N 302.334 0.847 30 40 DCEB N#Cc1ccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2cccnc2)cc1 77261746 SZHLXVAXEREZIJ-QBPKDAKJSA-N 323.352 0.961 30 40 DCEB biogenic,in-vitro CCN1C[C@]2([N+](=O)[O-])C(=O)C=C[C@]([N+](=O)[O-])(C1)[C@@H]2CC(C)=O 245285594 XXCSTIVIPOQDPH-WCFLWFBJSA-N 311.294 0.087 30 40 DCEB C/N=C(\NCCNC(=O)c1cccc(OC)c1)N[C@H](C)COC 95397063 HKLQAEWYCZLJCA-GFCCVEGCSA-N 322.409 0.625 30 40 DCEB N#Cc1cc(N2CCN(c3ccc4nncn4n3)CC2)ccn1 283764490 NNQDXBBURFTUCM-UHFFFAOYSA-N 306.333 0.718 30 40 DCEB COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OS(C)(=O)=O 71873603 KWATTYPFDNSSHG-YUMQZZPRSA-N 311.356 0.417 30 40 DCEB C=CCn1c(=O)ccn(/C(=C\C(=O)OCC)C(=O)OCC)c1=O 17261291 HGLPMBDVMXOGKQ-KHPPLWFESA-N 322.317 0.163 30 40 DCEB COCCN1C[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]2C1=O 1565556082 WIJGQEXUAHPVBH-OLZOCXBDSA-N 305.378 0.634 30 40 DCEB Cn1c(N2CCNc3ccccc3C2)c(C#N)c(=O)n(C)c1=O 40527836 UTOMXHLKZNOHRT-UHFFFAOYSA-N 311.345 0.388 30 40 DCEB CS(=O)(=O)NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 40543925 UGUQUNAXGOFBCV-UHFFFAOYSA-N 308.363 0.245 30 40 DCEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CCS(C)(=O)=O)C1=O 48324222 KGTRHGMCZRHVBI-AWEZNQCLSA-N 321.358 0.370 30 40 DCEB N/C(=N\C[C@]1(N2CCOCC2)CCSC1)N1CCCCC1 95948345 NBWBAXGHRFPSND-OAHLLOKOSA-N 312.483 0.995 30 40 DCEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO 225639744 VVGQXMRMJBJJBI-HZSPNIEDSA-N 309.343 0.818 30 40 DCEB Cn1c(N2CCO[C@H]3CCCC[C@H]32)c(C#N)c(=O)n(C)c1=O 230156780 JHFDJISCXGJISJ-NEPJUHHUSA-N 304.350 0.103 30 40 DCEB NC(=O)NC(=O)C[C@H]1S/C(=N/N=C2CCCCC2)NC1=O 16739636 JDJVTRGIJXKQJT-MRVPVSSYSA-N 311.367 0.479 30 40 DCEB N#Cc1ccnc(N2CCN(C(=O)[C@@H]3COCCO3)CC2)c1 30713798 PQYJMPSKDJHPMN-ZDUSSCGKSA-N 302.334 0.017 30 40 DCEB C=CCNS(=O)(=O)c1cccc(C(=O)/N=c2/[nH]cc(C)[nH]2)c1 84257937 SSDULIZXRPDMCN-UHFFFAOYSA-N 320.374 0.857 30 40 DCEB C[C@H](NC[C@H](O)Cn1cc(/C=N/O)c2ccccc21)C(=O)O 12249882 QMEZFEOMBBILAR-OQHVODLRSA-N 305.334 0.873 30 40 DCEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCC2)N1CCNC(=O)C1 26196634 ZZCFWLIGOCGZNX-VIFPVBQESA-N 318.402 0.867 30 40 DCEB Cc1nn(Cc2cc(=O)n3ccsc3n2)c(=O)c(C#N)c1C 14234882 ZCZSXTOXGCVQFS-UHFFFAOYSA-N 313.342 0.850 30 40 DCEB N#Cc1cnn(C(=O)[C@@H]2CN(Cc3ccccc3)CCO2)c1N 96421681 HQEKDKDKMDCFKT-AWEZNQCLSA-N 311.345 0.878 30 40 DCEB C=CCn1c2c(c(=O)[nH]c1=S)[C@@](O)(C(F)(F)F)C(=O)N2 100229840 ZVQMORARCVECMR-VIFPVBQESA-N 307.253 0.794 30 40 DCEB Cc1c(CN2CCC[C@H](C)C2)c(O)n(CCO)c(=O)c1C#N 4559473 ILHJYAGLGNWFIG-NSHDSACASA-N 305.378 0.958 30 40 DCEB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)Cn1cnc(C#N)n1 14143956 RLJFUOQJUNHOSA-SNVBAGLBSA-N 310.317 0.914 30 40 DCEB C[C@@H]1CCCC[C@@H]1OCCNc1c(C#N)c(=O)n(C)c(=O)n1C 40555508 JGKGOUMNOFUTDD-YPMHNXCESA-N 320.393 0.963 30 40 DCEB O=C1[C@H]2CCC[C@@H]1[C@H]1C(=[N+]([O-])O)C=C([N+](=O)[O-])[C@H]2[C@@H]1[N+](=O)[O-] 104157275 ZAYMTRSHOFBWEG-XGZGWHSDSA-N 311.250 0.378 30 40 DCEB N#Cc1cccc(NC(=O)COC(=O)C2=NNC(=O)CC2)c1 6566438 ZCNYIWQOQNKKBV-UHFFFAOYSA-N 300.274 0.306 30 40 DCEB N#C[C@@H]1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@@H]1c1ccc(O)cc1 4141965 IVQIIKPRSLUNNF-RRFJBIMHSA-O 308.317 0.801 30 40 DCEB O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)[C@@H](CCO)S1 8381895 ROFLLGNHBOYVRM-SECBINFHSA-N 304.331 0.313 30 40 DCEB CS(=O)(=O)c1cccc(NC(=O)Cn2cnc(C#N)n2)c1 14144324 YNQJLWQZBIFRQC-UHFFFAOYSA-N 305.319 0.192 30 40 DCEB [O-][N+]1=C2CCC/C(=N/O)[C@@]2(O)[C@@H]2CCCC[C@]21N1CCOCC1 19325424 RVDDMZVJRQNLED-GOSCYGPLSA-N 323.393 0.915 30 40 DCEB CCCn1nnnc1CN1CCN(c2cc(C#N)ccn2)CC1 29446982 MXMCMQHIVUSKNG-UHFFFAOYSA-N 312.381 0.672 30 40 DCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3cc(C4CC4)on3)C[C@H]21 1565551156 KDRMQXWNQGDLKT-TZMCWYRMSA-N 317.345 0.790 30 40 DCEB CC[C@H](C#N)NC(=O)c1nc(S(C)(=O)=O)n2ccccc12 69455841 JJACHKFHBHQWFP-SECBINFHSA-N 306.347 0.770 30 40 DCEB N#Cc1sccc1S(=O)(=O)N1CCO[C@@H](C(=O)O)C1 593271514 GWVCRTBAKHAUBX-SSDOTTSWSA-N 302.333 0.094 30 40 DCEB C#CCNC(=O)N1CCN(CC(=O)N[C@@H]2CCC[C@@H](C)C2)CC1 66595711 IPSVCKBCEOYLAA-HUUCEWRRSA-N 320.437 0.642 30 40 DCEB CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1nc[nH]c1C(N)=O 4817898 HTPFQODIRBMBOT-BZFXXSNLSA-N 323.334 0.148 30 40 DCEB CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccco2)c1=O 21593151 QBJBCILNIBFITN-UHFFFAOYSA-N 316.317 0.153 30 40 DCEB COCCNC(=O)NCC#CCN1CCc2ccccc2C1 75165071 GPSLLKSHTOCVCX-UHFFFAOYSA-N 301.390 0.994 30 40 DCEB CN(/N=C/C=N/N(C)C1=NCCCCN1)C1=NCCCCN1 1643169 BHZASUYVSUNTII-AYKLPDECSA-N 306.418 0.300 30 40 DCEB C=CCN1C(=O)/C(=C\NCCN2CCCCC2)C(=O)N=C1S 103105722 BDRLMGWCEJMNLD-QXMHVHEDSA-N 322.434 0.786 30 40 DCEB O=C(O)[C@@H](CS)N[C@@H]1CC(=O)N(Cc2ccccc2)C1=O 5485889 DHQBCVKVMSAIOG-GHMZBOCLSA-N 308.359 0.287 30 40 DCEB COc1ccc(C(=O)C[n+]2cc([N+](=O)[O-])n(CCO)c2C)cc1 11566400 KSUDNPLPDBJTQD-UHFFFAOYSA-N 320.325 0.876 30 40 DCEB C=CCNC(=O)CSc1nnc(-c2cn(C)nc2OC)n1C 12871721 DKNVZOZOTLWSEN-UHFFFAOYSA-N 322.394 0.619 30 40 DCEB CNC(=O)C1CCN(C[C@@H](O)COc2ccc(C#N)cc2)CC1 25755376 CNUHDGMVHFEUCB-OAHLLOKOSA-N 317.389 0.756 30 40 DCEB C=CCNC(=O)CN1CCCN(Cc2noc(C3CC3)n2)CC1 71871634 NVVRNHXTPMXEJI-UHFFFAOYSA-N 319.409 0.757 30 40 DCEB C=CCN1CCN(C)C(=O)[C@@]12CCN(Cc1cnn(C)c1)C2 96229569 YNGVPMVBPZDMGH-INIZCTEOSA-N 303.410 0.325 30 40 DCEB NC(=S)N/N=C1/C[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C/C(=N/NC(N)=S)[C@H]4[C@H]13 102310935 PUNZRKKCLRCTIU-CUSCSKGUSA-N 322.463 0.287 30 40 DCEB COc1ccccc1Nc1nc(N)nc(Cn2cnc(C#N)n2)n1 14144350 XMZGILGIDOLACQ-UHFFFAOYSA-N 323.320 0.717 30 40 DCEB N#Cc1sccc1S(=O)(=O)N1CCO[C@H](C(=O)O)C1 593271515 GWVCRTBAKHAUBX-ZETCQYMHSA-N 302.333 0.094 30 40 DCEB CN(Cc1ccsc1)C(=O)Cn1c(N)nc(C#N)c1C#N 12734237 ISFHXLIDUNKGEH-UHFFFAOYSA-N 300.347 0.929 30 40 DCEB N#Cc1ccccc1OCC(=O)NCCCN1CCOCC1 32501787 ZKWLEYJACPPICP-UHFFFAOYSA-N 303.362 0.776 30 40 DCEB C=CCNC(=O)[C@H](C)N1CCC(c2ccnn2CCO)CC1 58295866 DOIUUJMTARBJGI-ZDUSSCGKSA-N 306.410 0.746 30 40 DCEB C#CCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1887524855 UKLSNEYLHJEMPO-LLVKDONJSA-N 311.297 0.133 30 40 DCEB C=CCOC[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 5631271 HETZRKDPACLXIP-ZNMIVQPWSA-N 304.390 0.831 30 40 DCEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1cc([N+](=O)[O-])ccc1F 12412972 SVJDQMSWIXFOTB-DHDCSXOGSA-N 324.297 0.964 30 40 DCEB CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(F)cc2)c1=O 14123154 PHRUAAKOVITTDU-UHFFFAOYSA-N 316.292 0.679 30 40 DCEB CN(C)C(=O)C(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 203618412 FTZAAXYWFMIZRV-UHFFFAOYSA-N 304.155 0.652 30 40 DCEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@@H](C)O 408709873 YOLBEIDHRGVFDM-SNVBAGLBSA-N 305.334 0.038 30 40 DCEB Cc1[nH]c(=O)nc(SCC(=O)NCc2ccco2)c1C#N 10255229 PAFBQWPRQSXCST-UHFFFAOYSA-N 304.331 0.952 30 40 DCEB C#CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 69451360 ZPYMIFOYPVYJJP-LBPRGKRZSA-N 300.314 0.769 30 40 DCEB COC[C@@H](C)N/C(N)=N/Cc1ccc(OC)c(C(=O)OC)c1 72272498 KLZCKFWFEJVKMS-SNVBAGLBSA-N 309.366 0.921 30 40 DCEB COC(=O)[C@H]1CCCN1CC(=O)NCC#Cc1ccccc1 95397226 GGEGUTMDVXVQOM-OAHLLOKOSA-N 300.358 0.792 30 40 DCEB COc1ccc(S(=O)(=O)O[C@@H]2CCS(=O)(=O)C2)cc1 3156340 CXQMIWWOFRXINQ-SNVBAGLBSA-N 306.361 0.588 30 40 DCEB N#Cc1ccc(NCC(=O)NCC(=O)NCc2ccco2)cc1 44980074 YOWXPHGAKGDJAG-UHFFFAOYSA-N 312.329 0.996 30 40 DCEB CN(C)C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O 58202222 FCYCQGRTXMZZPX-OAHLLOKOSA-N 300.318 0.413 30 40 DCEB N#CCC(=O)NCc1nnc2n1CCN(Cc1ccsc1)C2 96058931 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Cn1c(=O)c2c(-c3ccncc3)c(C#N)c(N)nc2n(C)c1=O 20101698 PEXAJLNBTKQXRO-UHFFFAOYSA-N 308.301 0.148 30 40 DCEB C=CCNC(=O)CSc1nc2cnn(C)c2c(=O)n1CC 36615169 RRQNVQRNSYYEFT-UHFFFAOYSA-N 307.379 0.544 30 40 DCEB Cc1nnc(N2CCC[C@@H](CNS(C)(=O)=O)C2)c(C#N)c1C 40520265 OOYNODOZRKEMHP-LBPRGKRZSA-N 323.422 0.731 30 40 DCEB CN(C)C1(CNc2c(C#N)c(=O)n(C)c(=O)n2C)CCCC1 41620681 QVCSZXPWWNLDIG-UHFFFAOYSA-N 305.382 0.242 30 40 DCEB CNC(=S)N/N=C/C(=N/NC(=S)NC)c1ccc(C)cc1 104155454 HSXJZOMZBICYGC-UJOIEQEDSA-N 322.463 0.873 30 40 DCEB COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccn1)OC 813473 ZELNEDXZGBHEEM-CYBMUJFWSA-N 306.318 0.985 30 40 DCEB NC(=S)N/N=C/c1ccc(SCCO)c([N+](=O)[O-])c1 6453084 QVEUKGLTYIHVBF-WUXMJOGZSA-N 300.365 0.846 30 40 DCEB COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)NC(=O)N=C1O 2133486 URZCRUBCXRNPDF-UHFFFAOYSA-N 307.222 0.578 30 40 DCEB CN(C)C[C@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CCO1 69740466 DRBFWGXHUDHZOO-RDJZCZTQSA-N 319.405 0.560 30 40 DCEB O=C(Cc1noc2ccccc12)NCC#CCN1CCOCC1 75164827 FQTOMYAJMWUMHR-UHFFFAOYSA-N 313.357 0.822 30 40 DCEB C=CCN(C(=O)c1ccc(C(=O)O)o1)[C@H]1CCS(=O)(=O)C1 262109388 IHZIDTPTPZYJFH-VIFPVBQESA-N 313.331 0.793 30 40 DCEB N#Cc1ccc(OC[C@@H](O)CNCCCN2CCCC2=O)cc1 3354944 FUNNCEHLQZMXNO-HNNXBMFYSA-N 317.389 0.900 30 40 DCEB N#Cc1ccc(N2CCN(CCN3C(=O)CCC3=O)CC2)nc1 58201764 WQNDMZUVRYWRMH-UHFFFAOYSA-N 313.361 0.224 30 40 DCEB N#C[C@@H]1CN(S(=O)(=O)N2CCC[C@H]2c2ccco2)CCO1 78880834 JXFXSWPCGTYKSL-NEPJUHHUSA-N 311.363 0.886 30 40 DCEB C=CCN1CC[C@H](Nc2cccc(C(=O)NCCO)c2)C1=O 225573363 ZKFOMASDUSBZRC-AWEZNQCLSA-N 303.362 0.608 30 40 DCEB Cc1nn(S(=O)(=O)N(C)C)cc1B1OC(C)(C)C(C)(C)O1 953052034 OGXLSSWOALVZBF-UHFFFAOYSA-N 315.204 0.145 30 40 DCEB C=C1CC[C@H]2[C@@H](OC(=O)[C@@]2(O)COC(C)=O)[C@H]2C(=C)[C@@H](O)C[C@@H]12 5496452 XIVYFPUTCCJWCJ-PTCFPADLSA-N 322.357 0.725 30 40 DCEB biogenic,in-vitro CCCNC(=O)[C@H](C)N1CCN(c2cc(C#N)ccn2)CC1 29447651 VYRYUNSNZMTYLO-ZDUSSCGKSA-N 301.394 0.990 30 40 DCEB N#Cc1ccnc(N2C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)n1 1888853290 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C#CCNC(=O)[C@@H](C)N1Cc2c(OC)ccc(OC)c2[C@H](O)C1 46515111 PGYRRCJPZXXANU-DGCLKSJQSA-N 318.373 0.691 30 40 DCEB C=CCNC(=O)NCCC(=O)N1CCN(c2ncccn2)CC1 65592522 ULSRSKKMWRWTDQ-UHFFFAOYSA-N 318.381 0.001 30 40 DCEB C[C@]1(c2cccc(N3CCOC3=O)c2)NC(=O)N(CC#N)C1=O 58306609 BLXQEJRASZOLKR-OAHLLOKOSA-N 314.301 0.934 30 40 DCEB N#Cc1ccc(N2CCC[C@@H](CS(N)(=O)=O)C2)c([N+](=O)[O-])c1 71899644 ZPSKHXTVTWIMBW-LLVKDONJSA-N 324.362 0.971 30 40 DCEB C=CC[C@@]1(CO)CCCN(C(=O)C2CCN(CC(N)=O)CC2)C1 91547965 DQMCNAGBLXCBQJ-QGZVFWFLSA-N 323.437 0.361 30 40 DCEB CCCCCCCNC(=O)C(=O)NCCCN1CCOCC1 408706800 DMOHWOFSXALTHQ-UHFFFAOYSA-N 313.442 0.912 30 40 DCEB CC(=O)N1C(C)(C)C=C(C(=O)ON2C(=O)CCC2=O)C1(C)C 72399332 NWRHMOJKYFPIQY-UHFFFAOYSA-N 308.334 0.939 30 40 DCEB in-vitro CN1CCN(CC#N)C(=O)C12CCN(Cc1ccco1)CC2 96230110 AULGQXUGVMKEMW-UHFFFAOYSA-N 302.378 0.912 30 40 DCEB N#CCCN(CCC#N)[C@H](Cc1cn(CCC#N)cn1)C(=O)O 17302410 IQBIPWSBSBQKND-CQSZACIVSA-N 314.349 0.922 30 40 DCEB Cc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)O)cc1 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0.581 30 40 DCEB CN(C)S(=O)(=O)c1cccc(Cn2cnc(C#N)c2C#N)c1 97235269 ZQTMACLRQRFGTF-UHFFFAOYSA-N 315.358 0.925 30 40 DCEB Cc1cc(C)c(C#N)c(N2CCC[C@@H](N3CCNCC3=O)C2)n1 333893645 HLHWMQITJKUZBO-CQSZACIVSA-N 313.405 0.971 30 40 DCEB C[C@H](OC(=O)CCCNC(N)=O)C(=O)Nc1ccccc1C#N 12590074 LEZKAGWNFUJBNR-JTQLQIEISA-N 318.333 0.877 30 40 DCEB CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H](C(=O)O)[C@@](C)(O)C[C@@H]3O[C@@]312 2332242488 YMLHIWQNNNBYPU-XUZHZDORSA-N 300.351 0.138 30 40 DCEB Cc1nnc(N2CCC[C@H](CNS(C)(=O)=O)C2)c(C#N)c1C 40520263 OOYNODOZRKEMHP-GFCCVEGCSA-N 323.422 0.731 30 40 DCEB Nc1nonc1/C(=N/OC(=O)c1ccccc1)N1CCOCC1 33305705 KYHQVTYEQPMOBE-AQTBWJFISA-N 317.305 0.503 30 40 DCEB C=CCN1/C(=N\C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 5269841 DRTHRFADDDIKEI-CMPZMUMBSA-N 302.421 0.925 30 40 DCEB N#CCCCN1CCN(c2cc(N3CCOCC3)ncn2)CC1 96415021 CUWXGQOMJBKNPO-UHFFFAOYSA-N 316.409 0.739 30 40 DCEB CS(=O)(=O)NC1CCN(C(=O)c2ccc(C#N)cc2)CC1 9853448 WIQVITPJQIMSMY-UHFFFAOYSA-N 307.375 0.712 30 40 DCEB 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CSc1ncc(C#N)c(C(C(=O)N2CCCC2)=C(N)N)n1 224841149 GAXQEMMISQGKQO-UHFFFAOYSA-N 304.379 0.279 30 40 DCEB C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 408974809 HBMKHTGEJGESHN-OQUILHJVSA-N 310.309 0.754 30 40 DCEB C=CCN1CCOC[C@@]2(C1)CN(S(=O)(=O)C1CC1)CCO2 2055819315 VEFYXDYSEKYVHU-CQSZACIVSA-N 316.423 0.068 30 40 DCEB CC(=O)N1CCC(NS(=O)(=O)c2ccc(C#N)cc2)CC1 14806097 CJBLDQOZHJRWOW-UHFFFAOYSA-N 307.375 0.847 30 40 DCEB CS(=O)(=O)N1CCN(C(=O)/C=C/c2cccc(C#N)c2)CC1 32822391 CDQZRDNSPAGJRE-AATRIKPKSA-N 319.386 0.675 30 40 DCEB N#Cc1ccc(CN2CCC[C@H](CNS(N)(=O)=O)C2)cc1 69464029 NTJVPEIPPINLKH-CQSZACIVSA-N 308.407 0.563 30 40 DCEB C[C@H]1CN(CCN/C(=N/C2CC2)N2CCOCC2)C[C@H](C)O1 72283339 FZYQMFJLGSOLBU-KBPBESRZSA-N 310.442 0.536 30 40 DCEB C=CCNC(=O)CN1CCN(c2nc(C3CC3)ns2)CC1 95408520 ZHFQYQCGZFMPAI-UHFFFAOYSA-N 307.423 0.840 30 40 DCEB N#Cc1ccnc(N2CCN(C(=O)c3nccnc3N)CC2)c1 30938930 OFJROQXIWSJUII-UHFFFAOYSA-N 309.333 0.288 30 40 DCEB Cc1nnc2n1CCN(C[C@H](O)COc1ccc(C#N)cc1)C2 71871921 ZPRQVAKMZHVULU-AWEZNQCLSA-N 313.361 0.714 30 40 DCEB C[C@@H](c1cccc(C#N)c1)N1CCN(CCS(N)(=O)=O)CC1 186282074 SRIQKDBGTUQZCZ-ZDUSSCGKSA-N 322.434 0.525 30 40 DCEB N#CCSc1nnc(Cn2nnnc2N)n1-c1ccccc1 10336467 GQNQAINJBCQRNO-UHFFFAOYSA-N 313.350 0.500 30 40 DCEB COc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1 20268291 WZGPSZKVSSSQFW-UHFFFAOYSA-N 300.322 0.511 30 40 DCEB CC(=O)N1CCN(C(=O)CN(C)Cc2cccc(C#N)c2)CC1 46518224 BBQBCXOFYXGEBK-UHFFFAOYSA-N 314.389 0.681 30 40 DCEB C=CCN1CCN(C)C2(CCN(Cc3nccn3C)CC2)C1=O 96230083 YZEGMTFZMSVNIM-UHFFFAOYSA-N 317.437 0.715 30 40 DCEB N#C[C@@H]1C(=O)N=C(N2CCN(C=O)CC2)NC12CCCCCC2 10385591 XUKYCDPWBKTXMW-CYBMUJFWSA-N 317.393 0.479 30 40 DCEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1 16925808 HQEZFIFCWLOOHF-ZROIWOOFSA-N 306.307 0.824 30 40 DCEB N#Cc1ccccc1OCC(=O)OCC(=O)NC[C@H]1CCCO1 3256079 QHTLXKIXAKLURF-CYBMUJFWSA-N 318.329 0.775 30 40 DCEB N#C[C@H](C(N)=O)[C@H]1OC(=O)C(Br)=C1Br 368271 NWLPWVMEVDTUJH-JLAZNSOCSA-N 323.928 0.538 30 40 DCEB CS(=O)(=O)N1CC[C@]2(C[C@@H](Nc3cccc(C#N)n3)CO2)C1 107785956 XFPNPFDIXCGOAF-OCCSQVGLSA-N 322.390 0.558 30 40 DCEB CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C(=O)O 218129083 VWWZQTIOWZFECI-NTZNESFSSA-N 309.299 0.520 30 40 DCEB CCOC(=O)c1c(O)n(/N=C/c2ccc(OC)cc2)n[n+]1C 33436100 GDOMYKRAIRJGES-OQLLNIDSSA-O 305.314 0.481 30 40 DCEB Cc1cnc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cn1 225803136 RJGNHXLMQDXLMU-NSHDSACASA-N 310.317 0.740 30 40 DCEB CN(CC(=O)N[C@@](C)(C#N)CCc1ccccc1)S(C)(=O)=O 71893458 QXQXKYGWQBWOHI-OAHLLOKOSA-N 323.418 0.909 30 40 DCEB CCOc1cc(C#N)ccc1OCC(=O)N1CC[C@@H](C(N)=O)C1 41131586 JDQKMEGMZGSBRE-GFCCVEGCSA-N 317.345 0.670 30 40 DCEB CNC(=O)c1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 42100237 DWGHXOBWPLWFRU-UHFFFAOYSA-N 314.301 0.108 30 40 DCEB COc1cc(C#N)ccc1OCc1nc(N)nc(N(C)C)n1 16340916 SAJCKRJYJRLQLP-UHFFFAOYSA-N 300.322 0.979 30 40 DCEB COc1cc(/C=N\Nc2nc3c(=O)[nH]cnc3[nH]2)ccc1O 35188428 JTUNIYDQZQSRSO-BNCCVWRVSA-N 300.278 0.806 30 40 DCEB CN(C(=O)CNc1cccc(C#N)c1)[C@H]1CCS(=O)(=O)C1 57897227 ZYUGRHOIBCZOSB-ZDUSSCGKSA-N 307.375 0.616 30 40 DCEB C[C@@H](O)CN1CCC(CN(C)CC(=O)N(C)C(C)(C)C#N)CC1 75603074 BWNNMIJGSWQVMB-CQSZACIVSA-N 324.469 0.772 30 40 DCEB N#CC1(C(=O)N2CCCn3cnc(Cn4cnnc4)c3C2)CC1 96084685 XZGGYTLLZZKXRZ-UHFFFAOYSA-N 311.349 0.559 30 40 DCEB CN1[C@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21 101112865 STECJAGHUSJQJN-OJFNHCPVSA-N 303.358 0.918 30 40 DCEB biogenic,in-vitro CC(=O)N1CCN([C@@H]2CN(C[C@H](C#N)CCC#N)C[C@@H]2C)CC1 107058185 PEKZMEAJIZPZDM-BHYGNILZSA-N 317.437 0.914 30 40 DCEB N#Cc1c2n(c(=O)n(C[C@H](O)c3ccccc3F)c1=O)CCC2 28914871 SDMBUYJVYYOCFK-AWEZNQCLSA-N 315.304 0.701 30 40 DCEB COC(=O)c1sccc1S(=O)(=O)NCC#CCN(C)C 75164386 OYACVLTYCFVCTO-UHFFFAOYSA-N 316.404 0.378 30 40 DCEB CSc1ncc(C#N)c(N2CC(C(=O)N3CCOCC3)C2)n1 2298189116 XUEACTBXXVIWIB-UHFFFAOYSA-N 319.390 0.365 30 40 DCEB C#CCNC(=O)[C@@H](C)N1CCC([C@@H](O)c2nccn2C)CC1 89925820 DTLVNYQDLMAIDU-TZMCWYRMSA-N 304.394 0.303 30 40 DCEB Cc1cc(N(CC(N)=O)S(=O)(=O)c2cccc(C#N)c2)no1 95396589 BMTBXOPIBBBKBK-UHFFFAOYSA-N 320.330 0.535 30 40 DCEB CC1(C)CN(C(=O)CNC(=O)c2ccc(C#N)cc2)CCN1 97096115 IYNLSOWWKXUQRQ-UHFFFAOYSA-N 300.362 0.498 30 40 DCEB CN([C@H]1CCN(c2ccc(C#N)nc2)C1)S(=O)(=O)C1CC1 1888849676 HLYLFKKQNNLPQY-ZDUSSCGKSA-N 306.391 0.956 30 40 DCEB CC/N=C1/NN[C@](C)(c2c(O)c3ccccc3n(CC)c2=O)N1 5414789 YAYOILHZMJESOU-MRXNPFEDSA-N 315.377 0.973 30 40 DCEB [O-][N+]1=C2CCC/C(=N/O)[C@@]2(O)[C@H]2CCCC[C@]21N1CCOCC1 19324335 RVDDMZVJRQNLED-REUHUNBQSA-N 323.393 0.915 30 40 DCEB CC(C)NC(=O)CN1CCCN(c2ncccc2C#N)CC1 45726316 ZAPQHWYPGNAYCK-UHFFFAOYSA-N 301.394 0.990 30 40 DCEB CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO 225639798 VVGQXMRMJBJJBI-MELADBBJSA-N 309.343 0.818 30 40 DCEB C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ncccn1 205220 VACALKLKFQTYDM-UHFFFAOYSA-N 318.362 0.532 30 40 DCEB N#CCCOCCOCCOCCOCCOCCC#N 39648363 JTKLWARHCXXPJD-UHFFFAOYSA-N 300.355 0.897 30 40 DCEB CO[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3ccccc3C#N)CO[C@H]12 4222783 BPJWEMNBKFUPAG-OIMNJJJWSA-N 324.358 0.018 30 40 DCEB biogenic,in-vitro CCOC(=O)N1CCN(CC(=O)N[C@](C)(C#N)C(C)C)CC1 34886977 VWORYPUFOCENRP-OAHLLOKOSA-N 310.398 0.815 30 40 DCEB C#CCN1CCC(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)CC1 65415359 LMIUQYQKIGOBCY-GJZGRUSLSA-N 307.438 0.557 30 40 DCEB COCCN(CCC#N)S(=O)(=O)c1c(C)nn(C)c1Cl 69738179 LMMQAWBQNLXBCZ-UHFFFAOYSA-N 320.802 0.933 30 40 DCEB COc1ccc(/C(C)=N/N=C(\N)c2nonc2N)cc1OC 5022083 PDMMBLQDOVZLDL-FRKPEAEDSA-N 304.310 0.799 30 40 DCEB COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3O[C@H]2[C@@H](O)C=C1 14719060 JCHWTVUGTSYUOL-VFZGTOFNSA-N 318.281 0.229 30 40 DCEB biogenic,in-vitro CC1=C/C(=N/NC(N)=S)c2ccccc2/C1=N/NC(N)=S 17300701 WCLAHFZGBBDJEC-VRNBXGKJSA-N 318.431 0.721 30 40 DCEB C#Cc1cccc(NC(=O)CNC(=O)Cn2ccccc2=O)c1 40555175 JMMQPBLXZMWEAH-UHFFFAOYSA-N 309.325 0.585 30 40 DCEB C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O 67870668 GXCLLBQFEXDJAC-MELADBBJSA-N 301.456 0.364 30 40 DCEB biogenic,in-vitro COCCN(CCOC)C[C@H](O)COc1ccc(C#N)cc1 6552170 GNBVHIBRFMLGEO-HNNXBMFYSA-N 308.378 0.893 30 40 DCEB COc1ccc(CC(=O)O)cc1S(=O)(=O)NC[C@H](C)C#N 546960269 XOWCPDJWGJZWAC-SECBINFHSA-N 312.347 0.760 30 40 DCEB CC(=O)N[C@H]1/C(=N\O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 100053057 PIYCZWMJRKZNLW-PZGYXPEMSA-N 322.317 0.153 30 40 DCEB in-vitro CN(C)C(=O)[C@H]1CCCN1S(=O)(=O)c1cccc(C#N)c1 10753494 PDPAIWHUDSYBPK-CYBMUJFWSA-N 307.375 0.800 30 40 DCEB C#CCOc1ccc(CCNC(=O)CCNS(C)(=O)=O)cc1 71186250 ILNZVZPIUKOSJS-UHFFFAOYSA-N 324.402 0.297 30 40 DCEB N#Cc1ncn(CC(=O)Nc2ccc(Br)cn2)n1 21915175 SMUKJZQBIVLMDK-UHFFFAOYSA-N 307.111 0.946 30 40 DCEB CS(=O)(=O)N1CCN(C(=O)c2ccc(N=[N+]=[N-])nc2)CC1 108515995 LDHKTPBTAADKFR-UHFFFAOYSA-N 310.339 0.741 30 40 DCEB CN(C)S(=O)(=O)N1CCN(Cc2cccc(C#N)c2)CC1 27429670 CWMJKPDNZHRSKZ-UHFFFAOYSA-N 308.407 0.482 30 40 DCEB CC/N=C(\NCc1noc(C)n1)N[C@@H]1CCCN(CCOC)C1 88958900 PZXCLONWFYBQHH-CYBMUJFWSA-N 324.429 0.544 30 40 DCEB COc1cc(/C=N/N/C(N)=N/[N+](=O)[O-])cc2sc(=O)oc12 16195900 QTHZOEDCHQUMRG-UUILKARUSA-N 311.279 0.293 30 40 DCEB C#Cc1ccc(CN2CC[C@@H](N3CCOCC3)[C@H](O)C2)cc1 20908804 KXFSDGIYIQGFCG-QZTJIDSGSA-N 300.402 0.935 30 40 DCEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1c(O)[nH]c(=O)[nH]c1=O 13688915 FZBGLEXQXWUSOX-UUASQNMZSA-N 305.250 0.513 30 40 DCEB CC(=O)N1CCN(C(=O)COc2ccc(CC#N)cc2)CC1 55121375 VFFHINRMVYIZMF-UHFFFAOYSA-N 301.346 0.822 30 40 DCEB COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(O)[C@H](C2)N(C)CC[C@]314 100393504 YYCRAERBSFHMPL-NBMRYCAZSA-N 313.353 0.824 30 40 DCEB biogenic,in-vitro N#C[C@]12[C@@H]3[C@H]4[C@@H]5[C@@H]4[C@@H]1[C@H]2[C@@H]5n1c(=O)n(-c2ccccc2)c(=O)n13 104284439 QEPCQZQGDIKQOM-URPFLATGSA-N 304.309 0.542 30 40 DCEB COc1ccc(/C=N/Nc2cc(=O)n(C)c(=O)n2C)cc1OC 5025165 GCXWBGFAXBXDHA-CXUHLZMHSA-N 318.333 0.547 30 40 DCEB CN(C)S(=O)(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 96499964 YJIMGULGZQLUDL-CQSZACIVSA-N 308.407 0.675 30 40 DCEB CN1CCN(C[C@H](O)CN(C)c2cccc(F)c2C#N)CC1 71893792 MHMZCVBGDACJTH-CYBMUJFWSA-N 306.385 0.742 30 40 DCEB N#Cc1ccc(N2CCN(C(=O)[C@H]3COCCO3)CC2)nc1 71820645 ZLFZOUNDCATGBZ-CYBMUJFWSA-N 302.334 0.017 30 40 DCEB COC1(c2cnnn2C)CN(C(=O)Cc2ccc(C#N)nc2)C1 1548809967 DQCZPIZQVQYHLA-UHFFFAOYSA-N 312.333 0.008 30 40 DCEB COc1cc(/C=N/n2c(C)nnc2S)ccc1OCC(N)=O 8227638 OIHXZEFXMXUIJW-GIDUJCDVSA-N 321.362 0.630 30 40 DCEB CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 19680311 SIMIIZQTRACRHB-LLVKDONJSA-N 314.388 0.366 30 40 DCEB CN(CCNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1 9157370 LYIHIVRZTKFLCY-UHFFFAOYSA-N 313.361 0.504 30 40 DCEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@H]2CCOC2)C1 225486801 PVHCFJQMJWAJSW-RYUDHWBXSA-N 302.334 0.755 30 40 DCEB C=C1[C@@H](O)C[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@]3(O)COC(C)=O)[C@H]12 253387700 XIVYFPUTCCJWCJ-UZVBGSJOSA-N 322.357 0.725 30 40 DCEB biogenic,in-vitro CS(=O)(=O)N1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 12590828 UDBXSQWTMOZSDQ-UHFFFAOYSA-N 324.362 0.938 30 40 DCEB C#CC[C@H](NS(=O)(=O)c1cc(OC)ccc1Cl)C(N)=O 89434913 KWEDFVONWPFBKD-JTQLQIEISA-N 316.766 0.504 30 40 DCEB NC(=S)N/N=C1/C[C@H]2[C@H]3C[C@H]4[C@@H](/C(=N\NC(N)=S)C[C@H]24)[C@@H]13 104202532 PUNZRKKCLRCTIU-BVIXASITSA-N 322.463 0.287 30 40 DCEB CC(C)S(=O)(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225490952 CEXBHWSYXNQKJI-NSHDSACASA-N 310.379 0.930 30 40 DCEB CN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cnc(C#N)n1 14144121 HDAFMOWZCPTKJM-UHFFFAOYSA-N 313.317 0.580 30 40 DCEB CC(=O)c1cccc(S(=O)(=O)N2CCN(CC#N)CC2)c1 29599195 BSFABKBRUJCCEU-UHFFFAOYSA-N 307.375 0.719 30 40 DCEB N#Cc1ccccc1S(=O)(=O)N1CCN(CCCO)CC1 48301573 UMBZUMITIXJRDN-UHFFFAOYSA-N 309.391 0.247 30 40 DCEB C[C@H](C(=O)NCCNc1cccc(F)c1C#N)S(C)(=O)=O 53469325 ZUTVGXKCTBKJEZ-SECBINFHSA-N 313.354 0.659 30 40 DCEB N#Cc1ccc(CN2CCC[C@@H](CNS(N)(=O)=O)C2)cc1 69464033 NTJVPEIPPINLKH-AWEZNQCLSA-N 308.407 0.563 30 40 DCEB COc1cc(/C=N/Nc2nnc(C)n2N)cc(OC)c1OC 408719446 DPXXRBUYQOEWHG-VIZOYTHASA-N 306.326 0.772 30 40 DCEB C=CCO[C@@H]1C[C@@H]2CN(C(=O)CCc3cncnc3)CCN2C1 1565547358 OLRJNQIRMYMGRZ-HZPDHXFCSA-N 316.405 0.897 30 40 DCEB O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N\n2cnnc2)c1 14137762 DEUUEPVRWHFROR-PXNMLYILSA-N 302.294 0.905 30 40 DCEB N#CC1(NC(=O)Cn2c(-c3ccccn3)noc2=O)CCCC1 58278671 XFRMBZXEJSJEHP-UHFFFAOYSA-N 313.317 0.851 30 40 DCEB N#Cc1ccccc1S(=O)(=O)N1CC[C@@H](n2ccnn2)C1 206936267 ZTZBZCSTPHXGLA-GFCCVEGCSA-N 303.347 0.785 30 40 DCEB COc1ccc(/C=c2/s/c(=C(/C#N)C=O)n(C)c2=O)cc1 105497427 OPWKNPNUZKVZHC-SGLMTQOWSA-N 300.339 0.157 30 40 DCEB C=CCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1 3906587 WWLKPRBHDXNOOB-UHFFFAOYSA-N 303.318 0.252 30 40 DCEB N#Cc1ccc(N2CCN(C(=O)c3ccc[nH]c3=O)CC2)nc1 71820634 BPGKXMJZIOFXJB-UHFFFAOYSA-N 309.329 0.604 30 40 DCEB C=CCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)O 217589093 LVVGRFTZKAAKDA-UHFFFAOYSA-N 300.336 0.253 30 40 DCEB C#CCNC(=O)CNC(=O)Cc1csc(-c2ccoc2)n1 96414354 GCNRVBQIABMYKX-UHFFFAOYSA-N 303.343 0.811 30 40 DCEB COCCN1CCN(CC(=O)Nc2oc(C)c(C)c2C#N)CC1 69818061 DCHPUQYMWPOBFW-UHFFFAOYSA-N 320.393 0.971 30 40 DCEB NC(=S)N/N=C/c1ccc(I)cn1 6512953 POYHDISZSZNNDU-NYYWCZLTSA-N 306.132 0.853 30 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30 40 DCEB C[C@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 229803872 FDWGAHNJQCATRA-GFOFROLCSA-N 310.309 0.754 30 40 DCEB O=C(O)C/N=C1\NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1 15057278 JRHGXNRYYRCDMM-KTKRTIGZSA-N 303.299 0.653 30 40 DCEB CS(=O)(=O)CCN1CCN(c2oc(C3CC3)nc2C#N)CC1 47461867 OREQUEZLXOKCMA-UHFFFAOYSA-N 324.406 0.590 30 40 DCEB N#C[C@H](C(=O)[C@@H]1CCCN(C(=O)C2CC2)C1)C(=O)N1CCCC1 100871116 PNKKOGTYMCPNAS-ZIAGYGMSSA-N 317.389 0.966 30 40 DCEB N#CCCCS(=O)(=O)N1CCN(c2nccs2)CC1 104109395 LUWZBMXAJWYMGU-UHFFFAOYSA-N 300.409 0.899 30 40 DCEB N#Cc1ccc(N2CCCN(c3nccc(C#N)n3)CC2)nn1 2087044431 DHRBQZJBYNOHIA-UHFFFAOYSA-N 306.333 0.727 30 40 DCEB C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2CC=CCC2)CC1 69924482 KXUZODATCNVRTG-OAHLLOKOSA-N 303.406 0.626 30 40 DCEB N/C(=N\[N+](=O)[O-])NCCC[C@H](NCc1ccccc1)C(=O)O 31949048 ATCQVZIDQQIBHT-NSHDSACASA-N 309.326 0.106 30 40 DCEB CN(C1CCN(c2nccnc2C#N)CC1)S(=O)(=O)C1CC1 2086889372 PLQXYZZPAZIIKP-UHFFFAOYSA-N 321.406 0.741 30 40 DCEB Cc1cccc(N/N=C(\C(=O)N2CCN(C)CC2)C(N)=S)c1 25175338 ZCZMBTNEZSBNLP-AQTBWJFISA-N 319.434 0.823 30 40 DCEB CN(C)c1cc(N2CCN(c3nccnc3C#N)CC2)ncn1 1166915898 PFAIFWFAIBGPLA-UHFFFAOYSA-N 310.365 0.531 30 40 DCEB NC(=S)N/N=C1/C[C@H]2[C@H]3C[C@H]4[C@H](/C(=N\NC(N)=S)C[C@@H]42)[C@@H]13 104202523 PUNZRKKCLRCTIU-DSJFBZOZSA-N 322.463 0.287 30 40 DCEB NC(=S)N/N=C1\C[C@H](n2nnc3ccccc32)[C@@H]2CO[C@@H]1O2 101624307 PAGVZMOWKBBNPT-MFXCJAPNSA-N 318.362 0.307 30 40 DCEB C#CCn1nc2c(=O)n(-c3ccc(OCC)cc3)ccn2c1=O 1888979419 XFAKMMCJRIVZBS-UHFFFAOYSA-N 310.313 0.679 30 40 DCEB Cc1cc(C)n(NC(=O)Cn2cc([N+](=O)[O-])cn2)c(=O)c1C#N 2788596 XNYDOXQOUONSGP-UHFFFAOYSA-N 316.277 0.212 30 40 DCEB Cc1ccc(N/N=C(\C(=O)N2CCOCC2)C(N)=S)cc1 4468979 AZRNHJLJOGLBLT-ATVHPVEESA-N 306.391 0.908 30 40 DCEB C#CCNC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C 12903708 BDNBETDFBKFWNK-ZDUSSCGKSA-N 319.386 0.499 30 40 DCEB Cn1c(Oc2ccc(-n3cccn3)cc2)c(C#N)c(=O)n(C)c1=O 75142940 ZCVBUQNXIPVUCO-UHFFFAOYSA-N 323.312 0.934 30 40 DCEB 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