smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1ncnc2c1nc(N/N=C/c1ccccc1Cl)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 8740532 USIVRAOGSAJTAX-ZHEUILPTSA-N 419.829 0.119 30 40 HCEB C=C[C@@](C)(O)CC/C=C(\C)CC[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35050063 WKYGQQFTDYRORI-HRWVGWAHSA-N 418.527 0.386 30 40 HCEB biogenic,in-vitro C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(F)cc1 231680928 GSVARJBJCYWHSV-QYSHBZRDSA-N 413.449 0.915 30 40 HCEB Nc1ncnc2c1nc(N/N=C/c1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 10004240 QXZWHITXPDXLPY-LWCXZCPUSA-N 419.829 0.119 30 40 HCEB CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(Cl)cc1 1084888 YUDPHVGWSPLQCF-ZFCANOHDSA-N 414.849 0.974 30 40 HCEB Cn1c(=O)c2c(nc(N3CCCCC3)n2CC/N=C2\CCCCCN2)n(C)c1=O 1446240 STFZBFRAPGZEQO-UHFFFAOYSA-N 401.515 0.986 30 40 HCEB CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)[C@@H](OS(C)(=O)=O)[C@@H]2O1 5082002 HKTFRASVGUHXDZ-UKHPNBTGSA-N 419.847 0.456 30 40 HCEB O=C(Nc1nc(=S)[nH][nH]1)C(=O)[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] 16957924 MECXZAIFMUQNSU-VIFPVBQESA-N 404.324 0.844 30 40 HCEB CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3ccccc3C#N)CC2)O1 96144731 AQMOROZYWFJKNX-HNNXBMFYSA-N 415.475 0.580 30 40 HCEB C[C@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C1CC1 34879026 XERIALGMLYEVSA-LJQANCHMSA-N 401.492 0.673 30 40 HCEB N#CCCN(CCN1CCOCC1)C(=O)CNC(=O)c1ccc(Br)o1 98078406 SXSWKNRTRPZTRK-UHFFFAOYSA-N 413.272 0.846 30 40 HCEB C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=N 4552981 XBSBKDUCPYTUJK-UHFFFAOYSA-N 408.462 0.377 30 40 HCEB CNC(=O)/C(C#N)=c1\s/c(=C/C(=O)OC)c(=O)n1-c1ccc(Br)cc1 9909732 FOJALGNTRSTTFE-DPLCJLRXSA-N 422.260 0.035 30 40 HCEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2C[C@H](O)c1ccccc1 5456052 ULWGMJCCHRQVAQ-URMYYVDKSA-N 405.418 0.998 30 40 HCEB CCOC(=O)[C@@H]1CSCCN1C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 40062251 XHDPLHHGFNXUNM-HNNXBMFYSA-N 411.505 0.999 30 40 HCEB O=[N+]([O-])c1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 8856906 HARWTXZZYCWJCR-CPNJWEJPSA-N 414.426 0.899 30 40 HCEB C=CCN1C[C@@H](C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1=O 72338899 ORPYCEQMCVMJNS-KXBFYZLASA-N 418.519 0.990 30 40 HCEB C=CCNC(=O)[C@H](C)OC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2 7837451 MHLHDXABYRDBBA-ZDUSSCGKSA-N 412.464 0.750 30 40 HCEB C=C[C@](C)(O)CC/C=C(\C)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O 33954346 PFJDJYAPRBPXLV-YKHOZLKDSA-N 418.527 0.386 30 40 HCEB biogenic,in-vitro N#Cc1cccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)c1 575420359 BFOSXNOYQWXILH-IRXDYDNUSA-N 407.473 0.494 30 40 HCEB Cc1nc2n(c(=O)c1C)[C@H](CC(=O)N(C)C1CN(c3nccnc3C#N)C1)CS2 1775974336 XVRIKIJMVIULLQ-CYBMUJFWSA-N 411.491 0.906 30 40 HCEB O=C(O)CCN1C[C@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1 100134121 VYBMUZYWZUECGK-ATZDWAIDSA-N 417.374 0.836 30 40 HCEB CCOC(=O)O[C@@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)OC(=O)OCC 100342554 JWMSKFGPLGPRDX-UWVGGRQHSA-N 422.430 0.022 30 40 HCEB C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(C)c1 3027705 DNULFUFEVUTKKM-INIZCTEOSA-N 411.480 0.159 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 6658980 UPLMNQZNRVOLTJ-XURMGJQESA-N 402.425 0.528 30 40 HCEB Cc1c(C#N)c(=O)n(Cc2ccc(S(=O)(=O)N3CCCC3)o2)c(=O)n1C1CC1 1656801152 AOLUELMRVYHDBA-UHFFFAOYSA-N 404.448 0.951 30 40 HCEB CC(=O)O[C@H]1C[C@H]2C[C@](O)(C(=O)CO)C[C@@H]2[C@H]2CCC3=CC(=O)C[C@H]3[C@](C)(O)[C@H]12 5004908 KMKVCNRKJJPVSF-ICWUQIBKSA-N 406.475 0.933 30 40 HCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC 101304618 MDADOKZPGAVKKG-SPWPSQOPSA-N 400.478 0.952 30 40 HCEB CN1CC2(CN(C(=O)c3cccc(C#N)c3)C2)OC[C@@H]1C(=O)NCc1cccnc1 575406838 VMMTUCRFKNIJMK-LJQANCHMSA-N 405.458 0.795 30 40 HCEB C=CCNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-n1cncn1 8687956 PODRGWTXCOTSCU-UHFFFAOYSA-N 408.509 0.761 30 40 HCEB C#CC[C@H](NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br)C(N)=O 95441219 CLVWQVZJRSKPPC-JTQLQIEISA-N 409.283 0.008 30 40 HCEB NC(=S)N/N=C1/C(=O)N(Cc2ccccc2)C(=O)[C@@H]1C(=O)NCc1ccccc1 104273768 VLORDRBBTHEUIY-IXSYQRGLSA-N 409.471 0.677 30 40 HCEB CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccco2)n(-c2ccccc2)c1=O 2214669 ZDJBNZUIEJUUMP-LCTJDMGRSA-N 423.450 0.826 30 40 HCEB CCN(CC(=O)Nc1sc2c(c1C#N)CCC2)CC(=O)N[C@@H]1CCS(=O)(=O)C1 3337293 LLRMNEKSKRRGFT-GFCCVEGCSA-N 424.548 0.672 30 40 HCEB O=C(O)C[C@H]1S/C(=N\NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O 13154215 YOUGLIOPAOBOSP-CINSFREOSA-N 410.411 0.144 30 40 HCEB C=CCn1c(N2CCN(C(=S)NC)CC2)nc2cc3c(cc2c1=O)OCCO3 28558728 SKYNUHXPPRYKGC-UHFFFAOYSA-N 401.492 0.980 30 40 HCEB CCN(CC(=O)Nc1sc2c(c1C#N)CCC2)CC(=O)N[C@H]1CCS(=O)(=O)C1 3337291 LLRMNEKSKRRGFT-LBPRGKRZSA-N 424.548 0.672 30 40 HCEB C=CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12940518 BJTAUJXMURXIMI-UHFFFAOYSA-N 424.475 0.704 30 40 HCEB CC1(C)OC[C@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)[C@@H](OS(C)(=O)=O)[C@@H]2O1 5082000 HKTFRASVGUHXDZ-QRKAXHLRSA-N 419.847 0.456 30 40 HCEB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(NC(=O)CSc3nc(=N)c(C#N)c[nH]3)cc21 408599852 MRXUMJQTOYPTMI-UHFFFAOYSA-N 414.407 0.590 30 40 HCEB CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 37246070 SCJGVVPELCLEBM-BGPZULBFSA-N 400.413 0.172 30 40 HCEB C=C1C(=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@@]12CCC[C@@](C)(CO[C@H]1O)[C@H]2C[C@H]3O 100359272 NQZSVTDLNDFMMM-QVWFWERGSA-N 406.475 0.946 30 40 HCEB Cc1ccc(CN2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 5307909 AEWNLXCIUVEFRK-NERIXLHVSA-N 412.489 0.693 30 40 HCEB O=C1/C(=N\NC(=S)NC[C@@H]2CCCO2)c2ccccc2N1CN1CCOCC1 20441926 DTLINBRBBBUHAS-NNLSSIJJSA-N 403.508 0.670 30 40 HCEB O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1C#Cc1c(F)c(F)c(F)c(F)c1F 5833983 SAMABCWQYTYQMG-KXUCPTDWSA-N 418.274 0.273 30 40 HCEB N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)N3CCNC(=O)C3)cs2)n1 585292984 BKIGVZSALCDXLK-AWEZNQCLSA-N 412.479 0.909 30 40 HCEB O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 16740997 VFRGEUJVIJRWNP-VEQFTYGZSA-N 412.445 0.882 30 40 HCEB C[C@@H](O)Cn1c(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)nc2c1c(=O)[nH]c(=O)n2C 10386418 NBMIYKHMVHEGCN-RCRCJXCOSA-N 403.355 0.416 30 40 HCEB COc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 101318704 FGNHEMLVQGBKSH-MSPKJWORSA-N 414.461 0.398 30 40 HCEB COCCn1c(N/N=C(\C)c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C 10103148 BHCWPCDXZCYNQE-KEBDBYFISA-N 401.383 0.814 30 40 HCEB Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3O[C@@H]23)cc1 104107678 AOLWMWUFBSWMJT-HVOFVXBASA-N 403.420 0.787 30 40 HCEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1 100466352 HRHNPSQNFZWTPS-LGWBKDFWSA-N 411.458 0.394 30 40 HCEB NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)C1=O 100530580 ACFPVXQQIWJNQI-XSFVSMFZSA-N 402.461 0.592 30 40 HCEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccccc2)CC1 8412463 IHQMXUNDJNONKN-UHFFFAOYSA-N 412.471 0.821 30 40 HCEB CC(=O)Nc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1N=O 73410008 CYOBZKAYXWZEHU-UHFFFAOYSA-N 423.469 0.802 30 40 HCEB COCCCN1C[C@@H](O)c2cc(S(=O)(=O)/N=C(\C)OC)sc2S1(=O)=O 85221420 NGMFMGBINCLKCA-ZECSTPGPSA-N 412.511 0.576 30 40 HCEB Cc1cc(N2CCC[C@H](N3CCN(S(=O)(=O)CCCC#N)CC3)C2=O)n(C)n1 96002594 YBSXIZQRGLPTEA-INIZCTEOSA-N 408.528 0.475 30 40 HCEB C=CCOC[C@@H](O)Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 585158452 XAIBFALXZHFAIS-FPQGOQEYSA-N 412.450 0.443 30 40 HCEB C=C(C(=O)O)[C@H]1[C@H](OC(=O)C(=C)[C@@H](O)CO)C[C@](C)(OC)[C@@H]2CCC(CO)=C[C@H]12 1772591272 QFQJUYJQSARSDZ-UVIDDBMMSA-N 410.463 0.818 30 40 HCEB CCCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O 14242274 ZBZJRCYOZQLRKH-UHFFFAOYSA-N 419.463 0.023 30 40 HCEB CN(/N=C/C(=N\Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1 33957275 RGJHKNYYVVRFRX-QAJJNACESA-N 417.422 0.560 30 40 HCEB O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 8683012 CHZFBOXTZLDXES-CPNJWEJPSA-N 414.426 0.899 30 40 HCEB Nc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/C(=O)c3cccc([N+](=O)[O-])c3)N2)cc1 101383022 FIVNILIXXPXEKV-ZROIWOOFSA-N 415.387 0.708 30 40 HCEB COC(=O)C1=c2/c(=C/c3cccnc3)c(N)c(C#N)n2C(=O)[C@@H](c2cccnc2)S1 6136086 BMYQHLFJFGHFQG-ODHXBGJQSA-N 417.450 0.970 30 40 HCEB CC1CCN([S@](=O)(O)=C2C=CC(=NC(=O)CSc3nnnn3C)C=C2)CC1 409415957 ICMJWRPGVJHNNB-UHFFFAOYSA-N 410.525 0.973 30 40 HCEB COc1ccc(NS(=O)(=O)c2ccc(NN=C3C(=O)NC(=O)NC3=O)cc2)cc1 9546222 KNIDUHGWXMJZOK-UHFFFAOYSA-N 417.403 0.630 30 40 HCEB CCOC(=O)c1cnc(SCC(=O)OCC(=O)NC2(C#N)CCCC2)nc1N 9633684 HZTOMZCOXLZQRT-UHFFFAOYSA-N 407.452 0.823 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 6658823 QFZHRLOSWAPHEF-GXWWUJSJSA-N 402.425 0.528 30 40 HCEB CC(C)CCCCC(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)[C@@]1(CO)CO1 26986939 IUDBVFIQSSOIDB-JXXFODFXSA-N 400.516 0.541 30 40 HCEB biogenic COc1ccc(-c2c(C#N)c(N)n([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1 5540634 MSADRBPTGSPSRW-KBEGMRNHSA-N 414.443 0.830 30 40 HCEB O=C(/C=N/O)Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)/C=N/O)c2)c1 5568404 GOMMYZHYQIZVPD-UHFFFAOYSA-P 400.439 0.929 30 40 HCEB C=CCNC(=O)[C@@H](C)OC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2 7837454 MHLHDXABYRDBBA-CYBMUJFWSA-N 412.464 0.750 30 40 HCEB N#Cc1ncn(CC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)n1 25002922 OAMDWIXBPVFXMO-UHFFFAOYSA-N 400.464 0.914 30 40 HCEB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCC#N)CCN1CCOCC1 25746959 FGFJZKPARJJBKM-UHFFFAOYSA-N 410.496 0.890 30 40 HCEB Nc1ncnc2c1nc(N/N=C/c1ccccc1Cl)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 9113646 USIVRAOGSAJTAX-AMJCTQNPSA-N 419.829 0.119 30 40 HCEB biogenic CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12 59364526 XDVCLKFLRAWGIT-QJBAFNDPSA-N 414.414 0.121 30 40 HCEB in-vitro COc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 101313392 RWHUQHQWLAIAIH-OCWZUINPSA-N 414.461 0.398 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 9581008 DEBWFGVFCMCRFH-KCSHYBADSA-N 420.415 0.667 30 40 HCEB CC1=C[C@]2(C(=O)CO)C(=CC(=O)C3=C[C@H](C)[C@H](O)C[C@]32C)C2=C1C1=C(OCN1)[C@@H]2O 1570006801 KYWMUXQOHCCLMH-LWSHORGSSA-N 411.454 0.797 30 40 HCEB O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 16740996 VFRGEUJVIJRWNP-LJYBXKELSA-N 412.445 0.882 30 40 HCEB CC(=O)NCc1ccc(S(=O)(=O)N(N=C(C)C)[C@@H]2CCS(=O)(=O)C2)cc1 575420289 BTYKUWPYKFDBBT-OAHLLOKOSA-N 401.510 0.896 30 40 HCEB O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 25692245 DUQSHOYTJZQTCQ-BYYXMUDCSA-N 418.398 0.173 30 40 HCEB C=CCOC(=O)C1=C(C)NC(=O)[C@]12C(C(=O)OCCOC)=C(N)Oc1ccccc12 4517236 GITBDCRTTBXVNG-NRFANRHFSA-N 414.414 0.810 30 40 HCEB C=CCN(C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1nc2c(s1)CCCC2 7987267 LDWZRJRTLHQAAT-UHFFFAOYSA-N 414.491 0.988 30 40 HCEB CS(=O)(=O)N1CCN(CC(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)CC1 95413831 PIYIKILUENMUSN-SFHVURJKSA-N 423.514 0.112 30 40 HCEB COCCCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(N)=O 33413532 RUZKIDAFDKQDFN-UGSCKMHUSA-N 409.414 0.536 30 40 HCEB CS(=O)(=O)CCC(=O)N1CCOC[C@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1 306132874 LVDFIBFKTCMDLV-LPHOPBHVSA-N 422.507 0.576 30 40 HCEB CCOC(=O)N1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C)CC1 25426384 JSWHWTKOQDASCH-UHFFFAOYSA-N 410.438 0.463 30 40 HCEB C=CCN1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(O)nc3n2)CC1 67262823 XRQGNWOSPAYVQY-UHFFFAOYSA-N 408.418 0.918 30 40 HCEB Cc1ccc(S(=O)(=O)O[C@H]2COCO[C@@H]2[C@H]2OCO[C@@H]3COCO[C@H]23)cc1 4804239 UYJKJTCLKJJPFA-XAJHFOFHSA-N 402.421 0.556 30 40 HCEB Cc1ccc2c(S(=O)(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)O)cccc2c1 21986453 FPINROOCCOBTCE-AWEZNQCLSA-N 423.451 0.756 30 40 HCEB C#CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 1776011282 GHIQFERKSLOFCW-BQFCYCMXSA-N 413.540 0.511 30 40 HCEB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cccc(C#N)c3)[C@@H]2SC1 6810409 SERGWHIGYVHAOQ-GUYCJALGSA-N 401.400 0.474 30 40 HCEB C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1 100466409 QDONCNYWMBRCEH-VUUHLMDLSA-N 423.469 0.231 30 40 HCEB N#Cc1cccc(S(=O)(=O)Nc2ccc(N[C@H]3CS(=O)(=O)C[C@H]3O)cc2)c1 575422038 KOSOSMPPLPXYGH-DLBZAZTESA-N 407.473 0.929 30 40 HCEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(N)=O 409406451 JYWJYGLOLMHHCY-KUDNYVPYSA-N 414.374 0.609 30 40 HCEB COc1nc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc(N2CCOCC2)n1 16248179 SVHMJDBXCGCWTJ-LZYBPNLTSA-N 420.342 0.685 30 40 HCEB C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCN2CCOCC2)c1=N 4552983 OMLCWQLOGVTYSS-UHFFFAOYSA-N 422.489 0.685 30 40 HCEB CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCCO)CC2)c(C#N)c2c1CCCC2 20647664 YQEWBSGMEMYYRA-UHFFFAOYSA-N 413.522 0.788 30 40 HCEB CCN1CCC[C@@H]1CN1CNC(=NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1 40387073 BNJRXKDCTKUFTK-CQSZACIVSA-N 411.528 0.643 30 40 HCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1=O 9477372 FPYYCLOGQZEVQN-UHFFFAOYSA-N 422.344 0.504 30 40 HCEB Cn1c(=O)c2c(nc(N/N=C/c3ccccc3Br)n2CCO)n(C)c1=O 5226283 CWWAYUPRNXUONY-GIJQJNRQSA-N 421.255 0.635 30 40 HCEB biogenic C=CCN1CCN(C(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1 19015669 AQDZKYWFBSCIED-NRFANRHFSA-N 412.494 0.276 30 40 HCEB CCN(C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1)[C@H]1CCS(=O)(=O)C1 6274642 UTHYNPJYCUDGGR-HNNXBMFYSA-N 407.448 0.731 30 40 HCEB NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1 16778854 PSJIMGGYQPJOMG-UHFFFAOYSA-N 422.448 0.684 30 40 HCEB COc1ccc(OC)c(/N=C2/NC(N)=N[C@]3(N2)C(=O)N(C(C)=O)c2ccccc23)c1 19339220 LBZJKAJDKWQBRY-HXUWFJFHSA-N 408.418 0.945 30 40 HCEB C=CCN1C[C@@H](C(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)CC1=O 19015163 NFLOFVNMPISIMA-INIZCTEOSA-N 410.474 0.785 30 40 HCEB CC1(C)OC[C@H]2O[C@@H](n3cnc4c(=S)nc(N)[nH]c43)[C@@H](OS(C)(=O)=O)[C@H]2O1 5080768 RKAHJGGUQRFIPV-NNXMZFEESA-N 417.469 0.465 30 40 HCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2[nH]c(C)c(C(=O)OC)c2C)c1=O 23297415 SYMLYBNBEFUDMK-UHFFFAOYSA-N 402.407 0.158 30 40 HCEB CC(=O)O[C@@H]1C[C@]23C[C@](C)(O)[C@@H](CC[C@@H]2[C@@](C)(O)[C@@H]2[C@H]4O[C@H]4C(C)(C)[C@]21O)[C@H]3O 1529054294 FJISLLRXVSQIES-RDRQUBJHSA-N 410.507 0.756 30 40 HCEB COC(=O)CN(C)CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 95469103 DGYRVTBPBWSPHG-UHFFFAOYSA-N 410.496 0.981 30 40 HCEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(F)cc1 231680935 GSVARJBJCYWHSV-AUVQURDESA-N 413.449 0.915 30 40 HCEB NC(=S)N/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O 408740511 GQYIQKDPRDQZPI-PDMWYYABSA-N 400.283 0.632 30 40 HCEB CC(=O)/N=C1\NC(=O)/C(=C\c2ccc(/C=C3\C(=O)N/C(=N\C(C)=O)N3C)cc2)N1C 5853330 TXNIBZOTXQRZDN-KAVGSWPWSA-N 408.418 0.297 30 40 HCEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 28340241 DSXYOFWTXHCVDQ-HOCLYGCPSA-N 405.476 0.431 30 40 HCEB CCCn1c(N)c(N(CCOC)C(=O)[C@H](C)Oc2ccc(C#N)cc2)c(=O)[nH]c1=O 12923888 ALGIIACLYIHPML-ZDUSSCGKSA-N 415.450 0.847 30 40 HCEB CS(=O)(=O)O[C@H]1[C@@H]2C[C@@H]([C@H]1OS(C)(=O)=O)[C@@H](c1ccccc1)[C@H]2C(=O)O 104051646 LKKQCCFGXKTKKV-LACSLYJWSA-N 404.462 0.810 30 40 HCEB CCOC(=O)c1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1 1689726 GLYHKOMBOQZZTG-UHFFFAOYSA-N 409.482 0.622 30 40 HCEB C=CCNC(=O)[C@H](C)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 95962976 BHRWTHFAJCDXRH-AWEZNQCLSA-N 416.544 0.244 30 40 HCEB C=CCN1C(=O)c2ccc(C(=O)OCC3=C(C(=O)OCC)CNC(=O)N3)cc2C1=O 16281249 XCKMWKIJKJOVEX-UHFFFAOYSA-N 413.386 0.755 30 40 HCEB CO[C@H]1O[C@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1 39945474 GSSSZKORNYDCCM-SSZWKKLZSA-N 414.440 0.826 30 40 HCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2ccc(CCNC(C)=O)cc2)c1=O 7394594 HAZSRLQYATUQRM-UHFFFAOYSA-N 412.446 0.105 30 40 HCEB CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1C 5956236 NMHXNOKAKZGUQM-DYTBSURPSA-N 420.443 0.833 30 40 HCEB COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc(Cl)c1O 9311020 CZPDVIDHYUUXAC-UFWORHAWSA-N 422.829 0.240 30 40 HCEB COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc(Br)c1O 9160324 KHGNEBHBTZZGLT-UBKPWBPPSA-N 423.227 0.883 30 40 HCEB N#Cc1cc2c(nc1N1CCN(c3nccc(N4CCOCC4)n3)CC1)CCOC2 1889136231 UYEZNYJPJKIRPN-UHFFFAOYSA-N 407.478 0.979 30 40 HCEB C#CC[C@@H](CC(F)(F)F)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 583650920 CUPXMEFBXGPOQO-ZDUSSCGKSA-N 417.409 0.881 30 40 HCEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 40116196 QVNGVUDERAHBGQ-UHFFFAOYSA-N 405.498 0.700 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 5305925 OPWLYUQJNXEOSY-LKXWOGMASA-N 412.489 0.427 30 40 HCEB C=C[C@](C)(O)CC/C=C(\C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O 33954344 PFJDJYAPRBPXLV-SARKWSASSA-N 418.527 0.386 30 40 HCEB biogenic,in-vitro C#CCOCCOCCOCCOCCOCCOCCOCCOCCS 205372202 IBJAGHUIGLSWBY-UHFFFAOYSA-N 424.556 0.682 30 40 HCEB C(=N\N=C1NCCN1)\c1ccc2nc(-c3ccc(/C=N/N=C4NCCN4)cc3)cn2c1 31961549 TTWWNPBOJPNPSQ-HQGWEMSZSA-N 414.477 0.767 30 40 HCEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1 4375446 HRHNPSQNFZWTPS-RSVWRCHESA-N 411.458 0.394 30 40 HCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc(OC)ccc2OC)c1=O 6543071 DXZSWFJDTLFFHJ-UHFFFAOYSA-N 402.407 0.200 30 40 HCEB COc1cc(OC)cc([C@@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2nccn2C)c1 12628008 BPAFFIIKCXXSIE-MRXNPFEDSA-N 410.434 0.908 30 40 HCEB N#Cc1c2n(c(=O)n(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)c1=O)CCC2 12762011 OJEZDOOAHPTPBF-UHFFFAOYSA-N 411.809 0.701 30 40 HCEB CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1/N=C/c1cccnc1 9090254 NJVYXAHWQDMHRL-OAKMUNLPSA-N 422.390 0.541 30 40 HCEB N#Cc1cc2c(nc1N1CCN(c3ccc(N4CCOCC4)nn3)CC1)CCOC2 1889136232 VRMJFWNBDOIZGF-UHFFFAOYSA-N 407.478 0.979 30 40 HCEB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)N[C@](C)(C#N)C3CC3)nc2)CC1 34867972 ZDNKZQUOSHPQIM-GOSISDBHSA-N 423.564 0.918 30 40 HCEB C=C(C)Cn1c(N2CCN(C(=O)c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 72260240 FIICFKWUDGAIMZ-UHFFFAOYSA-N 408.462 0.962 30 40 HCEB C=CCNC(=O)[C@@H](C)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 95962977 BHRWTHFAJCDXRH-CQSZACIVSA-N 416.544 0.244 30 40 HCEB CCOC(=O)[C@H]1CSCCN1C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 40062253 XHDPLHHGFNXUNM-OAHLLOKOSA-N 411.505 0.999 30 40 HCEB Cc1c(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(=O)n(-c2ccccc2)n1C 9254233 MRMXMVNMAKOQPR-UHFFFAOYSA-N 420.429 0.264 30 40 HCEB C(=N\N=C1NCCN1)\c1ccc(-c2cn3cc(/C=N/N=C4NCCN4)ccc3n2)cc1 31961552 TTWWNPBOJPNPSQ-BWGHBQEHSA-N 414.477 0.767 30 40 HCEB C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCN2CCOCC2)c1=N 4552982 UALMYNCWPIAVAP-UHFFFAOYSA-N 422.489 0.685 30 40 HCEB C=C[C@@H](C)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OC 95459591 CJRAVWDZDMRHBH-SJKOYZFVSA-N 412.464 0.558 30 40 HCEB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CO/N=C(\N)c2cnn(C)c2)cc1 40149494 WRONEZSBCFMLDF-UHFFFAOYSA-N 408.484 0.726 30 40 HCEB CN1CC2(CN(C(=O)c3cccc(C#N)c3)C2)OC[C@H]1C(=O)NCc1cccnc1 575406837 VMMTUCRFKNIJMK-IBGZPJMESA-N 405.458 0.795 30 40 HCEB CCN1CCN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 12936609 LCZCRFBHRLJVBG-QGZVFWFLSA-N 419.551 0.417 30 40 HCEB Cc1ccc(S(=O)(=O)O[C@@H]2COCO[C@@H]2[C@H]2OCO[C@@H]3COCO[C@H]23)cc1 1697184 UYJKJTCLKJJPFA-NRKLIOEPSA-N 402.421 0.556 30 40 HCEB CCOC(=O)CSCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 19312826 HENYEXRPSRDCDT-UHFFFAOYSA-N 411.505 0.687 30 40 HCEB COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccc(OC)c(OC)c2OC)c1=O 33738477 GSFVHFCOGHCWDW-YBEGLDIGSA-N 415.471 0.999 30 40 HCEB Cn1c(N)c(C(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c(=O)n(C)c1=O 27788767 ZMCUHQKOBGXKSD-UHFFFAOYSA-O 414.873 0.905 30 40 HCEB CCOC(=O)c1cn(NCC=O)c2c(F)c(N3CCN(C)CC3)c(F)cc2c1=O 35635608 LJYKJQRZKAZZEG-UHFFFAOYSA-N 408.405 0.951 30 40 HCEB C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1c(C)cc(C)cc1C 3017103 KWDZAWPXIRBDTM-MRXNPFEDSA-N 409.508 0.767 30 40 HCEB C[C@@H]1CN(C(=O)/C(O)=N/c2ncn(CC(=O)N(C)C)n2)C[C@H](c2ccccc2)O1 95461330 FGFCKZNMLHBNSI-UKRRQHHQSA-N 400.439 0.943 30 40 HCEB Cc1ccc(CN2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 5307904 AEWNLXCIUVEFRK-YQTDRKPDSA-N 412.489 0.693 30 40 HCEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2Cl)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21 5796706 OUQWXMDRPJJMPL-MFCZKXCZSA-N 414.849 0.974 30 40 HCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)c1=O 21489343 NPSWXTCKPKTYHV-UHFFFAOYSA-N 416.434 0.548 30 40 HCEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 28340235 DSXYOFWTXHCVDQ-ZBFHGGJFSA-N 405.476 0.431 30 40 HCEB CN1C(=O)/C(=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c2ccccc21 409222764 CIAWTTZQVQDQMB-LFVJCYFKSA-N 424.465 0.337 30 40 HCEB N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1 14144288 XGKFWEUZUFCCJI-UHFFFAOYSA-N 414.491 0.562 30 40 HCEB C=CCN1C[C@@H](C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1=O 72338897 ORPYCEQMCVMJNS-HNAYVOBHSA-N 418.519 0.990 30 40 HCEB CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1C 5956233 NMHXNOKAKZGUQM-CRQORTERSA-N 420.443 0.833 30 40 HCEB C=CCc1ccc(OC[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 12506286 XYFFSXGIQJLDOM-CQSZACIVSA-N 400.435 0.611 30 40 HCEB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cccc(C#N)c3)[C@H]2SC1 6810406 SERGWHIGYVHAOQ-CXAGYDPISA-N 401.400 0.474 30 40 HCEB N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C#N 25436361 UACUPGDFGUTYOY-UHFFFAOYSA-N 407.459 0.984 30 40 HCEB aggregator O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 6658822 QFZHRLOSWAPHEF-XURMGJQESA-N 402.425 0.528 30 40 HCEB CCOC(=O)O[C@@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)OC(=O)OCC 104390924 JWMSKFGPLGPRDX-AOOOYVTPSA-N 422.430 0.022 30 40 HCEB C=CCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cc(C)ccc3nc21 788461 TVUBJMJWGLHQFA-UHFFFAOYSA-N 422.489 0.685 30 40 HCEB COc1ccc(/C=c2\s/c(=C(\C#N)C(N)=O)n(-c3ccccc3)c2=O)c(OC)c1 16956980 OTTWNBKONKDVPD-PJGQNUOOSA-N 407.451 0.905 30 40 HCEB Cc1ccc(S(=O)(=O)O[C@H]2COCO[C@H]2[C@H]2OCO[C@@H]3COCO[C@H]23)cc1 4804242 UYJKJTCLKJJPFA-HMDCTGQHSA-N 402.421 0.556 30 40 HCEB CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(=S)nc(N)[nH]c43)[C@@H](OS(C)(=O)=O)[C@H]2O1 5080770 RKAHJGGUQRFIPV-HAVGOBCSSA-N 417.469 0.465 30 40 HCEB O=C(NCC(=O)N1CCC[C@H]1C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 71788223 YOEIDHODHKSHNL-AWEZNQCLSA-N 403.391 0.511 30 40 HCEB in-vitro C=C[C@H](C)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OC 95459588 CJRAVWDZDMRHBH-SJCJKPOMSA-N 412.464 0.558 30 40 HCEB CCOC(=O)C(=NNc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC 103550909 WRPIEHOEIWLHCL-UHFFFAOYSA-N 413.452 0.602 30 40 HCEB COC(=O)CN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21 2196507 JNUCAFKMPUFGFZ-NRFANRHFSA-N 412.398 0.825 30 40 HCEB COC(=O)C(=O)/C(=C\N1C(=O)CC(=O)NC1=S)C(=O)c1ccc([N+](=O)[O-])cc1 8665135 VVXNRRJUPLWPJB-YFHOEESVSA-N 405.344 0.037 30 40 HCEB NC(=S)N/N=C1/C(=O)N(Cc2ccccc2)C(=O)[C@H]1C(=O)NCc1ccccc1 104273773 VLORDRBBTHEUIY-BXDHAIISSA-N 409.471 0.677 30 40 HCEB COc1cc(OC)cc([C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2nccn2C)c1 12628010 BPAFFIIKCXXSIE-INIZCTEOSA-N 410.434 0.908 30 40 HCEB CS(=O)(=O)CC[C@@H]1NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCC3)C1=O 32789106 MAMJBPRVYPTTEO-NSHDSACASA-N 410.477 0.402 30 40 HCEB C=C[C@@]1(C)C[C@@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO 35271758 PUUYULQKNFTVDK-LNYGWWMKSA-N 410.463 0.275 30 40 HCEB biogenic,in-vitro COc1ccccc1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21 101306880 QNNWTPBJOSLIIV-LYLMFYLZSA-N 414.461 0.398 30 40 HCEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1 13306604 LJULGVXTTIMXMD-GZTJUZNOSA-N 404.387 0.492 30 40 HCEB C[C@@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O 23702416 MKEFYWDQZBYKOB-IBGZPJMESA-N 417.491 0.543 30 40 HCEB C=C[C@](C)(O)CC/C=C(\C)CC[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35466050 WKYGQQFTDYRORI-YKHOZLKDSA-N 418.527 0.386 30 40 HCEB biogenic,in-vitro C=C(C(=O)O)[C@H]1C=C2[C@@H](C)CC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2(C)CC1 39106821 AKZZXWNFVQXXFN-QHJPBWEBSA-N 412.479 0.585 30 40 HCEB biogenic,in-vitro COC(=O)CN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3ccccc32)C2=C1CCCC2=O 4517106 JOHKNUXAGLQZBE-OAQYLSRUSA-N 412.398 0.682 30 40 HCEB C=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21 4939452 DOQQYIYCMMZDHV-OAQYLSRUSA-N 410.382 0.687 30 40 HCEB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)N[C@@](C)(C#N)C3CC3)nc2)CC1 34867975 ZDNKZQUOSHPQIM-SFHVURJKSA-N 423.564 0.918 30 40 HCEB CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O 104148519 XOJOIYWKVYULJM-CBHQDSPSSA-N 400.395 0.037 30 40 HCEB N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2nnc3ccccc3c2=O)CC1 23385189 GUQDVFAHGIBQJL-UHFFFAOYSA-N 410.459 0.627 30 40 HCEB Cc1ccc(CN2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 5307912 AEWNLXCIUVEFRK-LKXWOGMASA-N 412.489 0.693 30 40 HCEB COc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 101313389 RWHUQHQWLAIAIH-NOTNZGAASA-N 414.461 0.398 30 40 HCEB CC(=O)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)CC1 13075243 LCHIAJOHMIJRHA-UHFFFAOYSA-N 407.496 0.260 30 40 HCEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 245227238 HRHNPSQNFZWTPS-JVOBEXOSSA-N 411.458 0.394 30 40 HCEB C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO 35271755 PUUYULQKNFTVDK-FHSBSSHQSA-N 410.463 0.275 30 40 HCEB biogenic,in-vitro COc1cc(/C=N/Nc2nc(=O)c(C)n[nH]2)ccc1OCC(=O)N1CCOCC1 24036806 BBDOVQJGXCGDQE-VXLYETTFSA-N 402.411 0.166 30 40 HCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC 101312740 GRGSXYUQFWXTFN-VNVZGKBTSA-N 400.478 0.952 30 40 HCEB COCCNC(=S)N(CCC#N)CCN(CCC#N)C(=S)NCCOC 5843535 XTFKWPLLIUMGCA-UHFFFAOYSA-N 400.574 0.460 30 40 HCEB Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3O[C@H]23)cc1 4830596 AOLWMWUFBSWMJT-LSCFUAHRSA-N 403.420 0.787 30 40 HCEB O=S(=O)(/N=C1/CCCN1)c1ccc2c(c1)OCCOCCOCCOCCO2 34651267 ZWOMNHIHWUYLMQ-UHFFFAOYSA-N 414.480 0.978 30 40 HCEB N#Cc1ccc(S(=O)(=O)N2CCC3(CC2)O[C@H](C(N)=O)Cn2ccnc23)cc1 96263091 BBSJDYCXKSDQON-HNNXBMFYSA-N 401.448 0.319 30 40 HCEB COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1O 9296507 LQPUHFZMLXFBHP-DEDYPNTBSA-N 415.454 0.705 30 40 HCEB C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21 4879577 SRPCXEFYFVDUFQ-JPTZLNLOSA-N 401.371 0.246 30 40 HCEB C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(F)cc3F)CN21 15708446 WHDCQAWVBXTQRQ-VBQJREDUSA-N 419.432 0.557 30 40 HCEB biogenic,in-vitro N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1 101945270 KMPAXBRXMRJYNS-IRXDYDNUSA-N 414.487 0.773 30 40 HCEB C=CCn1c(=O)c(C(=O)Nc2nnc(S(N)(=O)=O)s2)c(O)c2ccccc21 101351076 YYBUAWPAICZGAZ-UHFFFAOYSA-N 407.433 0.644 30 40 HCEB C=C[C@@H](C)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OC 95459589 CJRAVWDZDMRHBH-PXAZEXFGSA-N 412.464 0.558 30 40 HCEB CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(Cl)c2)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21 4614353 FYRLJUJGNGSBEC-OLPIVMHESA-N 414.849 0.974 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 6658821 QFZHRLOSWAPHEF-GHBQHLJCSA-N 402.425 0.528 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2 101309682 IBWQGSSUDUVFIO-FFQYCERMSA-N 402.494 0.373 30 40 HCEB CCCn1c(Cn2cnc(C#N)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 14143951 DGXZAZBCTDSMOD-UHFFFAOYSA-N 415.479 0.979 30 40 HCEB C=C(C(=O)O[C@@H]1C[C@](C)(OC)[C@@H]2CCC(CO)=C[C@@H]2[C@@H]1C(=C)C(=O)O)[C@@H](O)CO 1772591271 QFQJUYJQSARSDZ-OQPDCJGNSA-N 410.463 0.818 30 40 HCEB C[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 8231943 FMMLZBHCCRMRMY-AWEZNQCLSA-N 416.459 0.803 30 40 HCEB CC(=O)OC[C@H]1O[C@@H](SCCC#N)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 37245866 RYXPXWMVQWZEGA-ALYAQQCSSA-N 417.436 0.716 30 40 HCEB COc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 101318713 FGNHEMLVQGBKSH-AHIOURIWSA-N 414.461 0.398 30 40 HCEB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2c(C#N)cnn2C)c1 12550610 RJSNLPQBOCFNOQ-UHFFFAOYSA-N 418.479 0.631 30 40 HCEB CC(C)CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO)CO1 85597616 IUDBVFIQSSOIDB-YRNRMSPPSA-N 400.516 0.541 30 40 HCEB CC(=O)N[C@@H]1C(=O)N=C(SCC(=O)Nc2sc3c(c2C#N)CCCC3)NC1=O 2746457 DWAPSEWIOXUURY-UHFFFAOYSA-N 419.488 0.687 30 40 HCEB Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3O[C@@H]23)cc1 104107673 AOLWMWUFBSWMJT-ABYLEIOUSA-N 403.420 0.787 30 40 HCEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1 14247060 JFZHSPBQZVMBGF-UHFFFAOYSA-N 420.535 0.797 30 40 HCEB CC1(C)OC[C@H]2O[C@@H](n3cnc4c(S)nc(N)nc43)[C@@H](OS(C)(=O)=O)[C@@H]2O1 16926942 RKAHJGGUQRFIPV-QRKAXHLRSA-N 417.469 0.091 30 40 HCEB C=C(C)CN1CCN(C(=O)Cn2nc3n(c2=O)C(=O)N(c2ccc(F)cc2)C3)CC1 1547201164 MTONLSRVWFLDKY-UHFFFAOYSA-N 414.441 0.893 30 40 HCEB N#Cc1cc2c(nc1N1CCN(c3ccnc(N4CCOCC4)n3)CC1)CCOC2 1889136229 SGQUPJLFSHVMPK-UHFFFAOYSA-N 407.478 0.979 30 40 HCEB C=CCn1c(-c2ccccc2)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S 12898957 JUKJHIJAKYBLRJ-XSDHEKCYSA-N 420.491 0.383 30 40 HCEB biogenic Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 9125506 HTJSYBVYRWHOLF-UHFFFAOYSA-N 410.477 0.858 30 40 HCEB N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C/c2ccccn2)c(=O)n1-c1ccccc1 17778796 YCDAJYOHBKWSTQ-DWKLJOBNSA-N 418.478 0.656 30 40 HCEB CCOC(=O)C1=C(O)[C@@H](C(=O)OCC)[C@@H]2C1=C(C(=O)OCC)C(=O)[C@H]2C(=O)OCC 37246837 YQBAWMGXHSCWNC-DLOVCJGASA-N 424.402 0.792 30 40 HCEB C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O 3304205 IHOFIWORPDCOCO-UHFFFAOYSA-N 413.459 0.537 30 40 HCEB N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2nnc3ccccc32)CC1 9314295 KJDGCLXTYSVRSX-UHFFFAOYSA-N 410.459 0.836 30 40 HCEB N#Cc1cccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)c1 575420357 BFOSXNOYQWXILH-DLBZAZTESA-N 407.473 0.494 30 40 HCEB C[C@H](NC(=O)C(C)(C)C)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 26025423 RUCSCVHBGFKBSP-AWEZNQCLSA-N 406.508 0.942 30 40 HCEB COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(C(=O)c1ccc(C#N)cc1)CC2 1772595290 KERRQYBHYORLAX-LJQANCHMSA-N 411.506 0.595 30 40 HCEB Cn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@@H]4C3)ncnc21 1888929675 VQXWKPWSJXWXRT-GJZGRUSLSA-N 409.475 0.992 30 40 HCEB NS(=O)(=O)c1cccc(/N=C(\O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 9715938 LJMMMRSFVCQJEZ-UHFFFAOYSA-N 416.415 0.944 30 40 HCEB COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1O 8856905 PJSKHGMNPVVAKM-DEDYPNTBSA-N 415.454 0.705 30 40 HCEB COC(=O)CN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3ccccc32)C2=C1CCCC2=O 4517105 JOHKNUXAGLQZBE-NRFANRHFSA-N 412.398 0.682 30 40 HCEB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NO)s2)cc1 12237010 XZPZOQWNDYUBHF-UHFFFAOYSA-N 417.494 0.638 30 40 HCEB O=C(CC[C@H]1NC(=O)NC1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 12933421 RUNDGRFJBZHLRF-CQSZACIVSA-N 421.479 0.864 30 40 HCEB C=CCNC(=O)NC(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O 8232250 DUYUYKYHWLUVNK-UHFFFAOYSA-N 410.434 0.440 30 40 HCEB O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C#Cc1c(F)c(F)c(F)c(F)c1F 5833971 SAMABCWQYTYQMG-GUBZILKMSA-N 418.274 0.273 30 40 HCEB C=CCNC(=O)NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C 6426918 FMKKYFXLIDRAMK-INIZCTEOSA-N 411.480 0.853 30 40 HCEB CN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)CC1 12421137 MXJFGFZRQNIGME-UHFFFAOYSA-N 417.491 0.986 30 40 HCEB C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(F)cc1 245227221 GSVARJBJCYWHSV-OKLJIELZSA-N 413.449 0.915 30 40 HCEB COC(=O)CN1C(=O)[C@@]2(C(C(C)=O)=C(C)OC(N)=C2C(=O)OC)c2ccccc21 2116990 SAMDDEPSDSGZTQ-HXUWFJFHSA-N 400.387 0.681 30 40 HCEB biogenic O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1C#Cc1c(F)c(F)c(F)c(F)c1F 5833974 SAMABCWQYTYQMG-LPEHRKFASA-N 418.274 0.273 30 40 HCEB Cc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nn12 16000176 SFQVYCRZIIDWOW-UHFFFAOYSA-N 411.447 0.451 30 40 HCEB CN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1(C(N)=O)CCCC1 89337252 CHIXBCXVQOHZDG-UHFFFAOYSA-N 421.523 0.826 30 40 HCEB CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O 104148530 XOJOIYWKVYULJM-JTPBWFLFSA-N 400.395 0.037 30 40 HCEB CS(=O)(=O)O[C@H]1[C@@H](COC(=O)c2ccccc2)O[C@@H]2[C@@H]1Oc1nc(=O)ccn12 4901374 CFTIULAQLRHLFJ-FAAHXZRKSA-N 408.388 0.104 30 40 HCEB N#Cc1cccc(S(=O)(=O)N(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@H]2O)c1 575422022 KLEDHQQIFBGRFW-DLBZAZTESA-N 408.457 0.617 30 40 HCEB N#Cc1ccc(S(=O)(=O)N2CCN3C(=O)OC4(CN(C(=O)C5CC5)C4)[C@H]3C2)cc1 1549162982 XMBNTTYLYZYKND-MRXNPFEDSA-N 416.459 0.374 30 40 HCEB C=CCOC(=O)C1=C(C)NC(=O)[C@@]12C(C(=O)OCCOC)=C(N)Oc1ccccc12 4517233 GITBDCRTTBXVNG-OAQYLSRUSA-N 414.414 0.810 30 40 HCEB Cc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F 101314620 AWQPIQCPWCCXRJ-ZZJCVSNXSA-N 416.452 0.837 30 40 HCEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)CCNS(=O)(=O)c1c(F)cccc1F)C2 225681743 KONIZPHEJVSXIN-UHFFFAOYSA-N 422.413 0.778 30 40 HCEB O[C@H]1COC[C@@H]1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1 1889128265 JLXROCLWSNQWNM-SFTDATJTSA-N 400.523 0.448 30 40 HCEB CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](OS(C)(=O)=O)[C@H]2O1 4917465 QRELBCVFRNDZJZ-HAVGOBCSSA-N 419.847 0.456 30 40 HCEB in-vitro COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 8559064 KAMIFUOMZHGCFV-NSHDSACASA-N 411.336 0.844 30 40 HCEB C=CCNC(=O)CN1CCN(CC(=O)N(C)CC(=O)Nc2cccc(OC)c2)CC1 22013755 GZGAUQQGDQEKLQ-UHFFFAOYSA-N 417.510 0.012 30 40 HCEB N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(CC4CC4)C3)CC2)cc1 40079729 RVANKRJJWFQIHL-QGZVFWFLSA-N 416.503 0.650 30 40 HCEB O=C(O)c1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 9057554 DQKHZCFEBUNREM-DEDYPNTBSA-N 413.438 0.689 30 40 HCEB C=CCN1CCN(C(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1 72326154 PQIHQPBZJNITOD-JOCHJYFZSA-N 412.490 0.848 30 40 HCEB C[C@H](O)Cn1c(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)nc2c1c(=O)[nH]c(=O)n2C 10386415 NBMIYKHMVHEGCN-CRNHGZJOSA-N 403.355 0.416 30 40 HCEB O=C1[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C(=O)N1CCCCCCN1C(=O)[C@@H]2C[C@H]3O[C@@H]3C[C@H]2C1=O 100488135 KSAREUQPGMUMPP-OTBWOYPESA-N 416.474 0.872 30 40 HCEB O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 25692236 DUQSHOYTJZQTCQ-FSPVWKDJSA-N 418.398 0.173 30 40 HCEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2C1=O 9701945 XHKRDROHAZNHRY-ZDUSSCGKSA-N 420.443 0.271 30 40 HCEB C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(C)c1 3027709 DNULFUFEVUTKKM-MRXNPFEDSA-N 411.480 0.159 30 40 HCEB CC1(C)OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](OS(C)(=O)=O)[C@H]2O1 4917461 QRELBCVFRNDZJZ-NNXMZFEESA-N 419.847 0.456 30 40 HCEB in-vitro Cn1cnc2c1c(=O)n(CC(=O)NCC#Cc1cccc(C(F)(F)F)c1)c(=O)n2C 24506487 UXNXBXYJRZKPKO-UHFFFAOYSA-N 419.363 0.620 30 40 HCEB C[C@H]1CN(C(=O)/C(O)=N/c2ncn(CC(=O)N(C)C)n2)C[C@H](c2ccccc2)O1 95461331 FGFCKZNMLHBNSI-DZGCQCFKSA-N 400.439 0.943 30 40 HCEB CCOC(=O)C1=C2[C@H](C(=O)OCC)C(O)=C(C(=O)OCC)[C@@H]2[C@H](C(=O)OCC)C1=O 103980756 SZEWRWKIIOZXII-CHIMOYNISA-N 424.402 0.792 30 40 HCEB CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4/C(=O)COC4=O)ccc3N3CCC[C@H]32)C1=O 9410080 IAUGGQIAJNCFSZ-DZXKJOIRSA-N 423.425 0.758 30 40 HCEB N#Cc1c(NC(=O)CN2CCN3C(=O)C(=O)NC[C@H]3C2)sc2c1CCCCC2 79023199 VMPYJSLVAPTRBG-LBPRGKRZSA-N 401.492 0.470 30 40 HCEB N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 4302002 GZQHTJSHABNCJP-ALLHWFAESA-N 418.478 0.656 30 40 HCEB C[C@H]1CN(C(=O)/C(O)=N/c2ncn(CC(=O)N(C)C)n2)C[C@@H](c2ccccc2)O1 95461333 FGFCKZNMLHBNSI-ZFWWWQNUSA-N 400.439 0.943 30 40 HCEB C#CCn1cnc2c(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)ncnc21 72275020 YOBJUASJGSJTDH-FQEVSTJZSA-N 403.402 0.865 30 40 HCEB COc1ccc(CNC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)cc1OC 14124126 DBXVLUDTWFZBLA-UHFFFAOYSA-N 412.446 0.942 30 40 HCEB C=CCn1c(Cc2csc(NC(=O)c3cn(C)c(=O)[nH]c3=O)n2)n[nH]c1=S 40088592 ZBGIKNRAZHVJOY-UHFFFAOYSA-N 405.465 0.813 30 40 HCEB Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)o1 12815322 DSVQMBRLGKFAME-UHFFFAOYSA-N 407.477 0.875 30 40 HCEB CC1=N[C@@]2(C(=O)CO)[C@@H](C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 22060544 GUUSJROCWMOQNZ-GEQSABHTSA-N 415.486 0.963 30 40 HCEB in-vitro CC1=N[C@@]2(C(=O)CO)[C@H](C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 22060550 GUUSJROCWMOQNZ-ORNQLMJISA-N 415.486 0.963 30 40 HCEB in-vitro C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)cc1 28688184 ZWSKGRVGVQFWHQ-HNNXBMFYSA-N 420.535 0.576 30 40 HCEB CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O 104148525 XOJOIYWKVYULJM-ABRLLLAPSA-N 400.395 0.037 30 40 HCEB N#Cc1cccc(S(=O)(=O)Nc2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)c1 575422039 KOSOSMPPLPXYGH-IAGOWNOFSA-N 407.473 0.929 30 40 HCEB C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCC[C@@H](S(N)(=O)=O)C2)cc1 95460878 WEJMXTVQWOFLHT-OAHLLOKOSA-N 416.525 0.778 30 40 HCEB O/N=C(/C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(I)cc1 104349870 YEJHFBCCHFJYDP-PEZBUJJGSA-O 400.244 0.978 30 40 HCEB COc1ccc(C(=O)NCCCc2[nH]nc(N)c2C#N)cc1S(=O)(=O)NC1CC1 8724992 IFXUDOYTLPFEHM-UHFFFAOYSA-N 418.479 0.675 30 40 HCEB Cc1ccc(S(=O)(=O)c2nc(/C=N/NC(N)=S)oc2N2CCOCC2)cc1 2890499 JPRWBQMEFLRWIE-VCHYOVAHSA-N 409.493 0.820 30 40 HCEB COc1cc(NC(=O)CO/N=C(/N)C2=C(N)C3(CCCC3)N(C)C2=O)cc(OC)c1 40155640 MLYFYMJGLHLYEI-UHFFFAOYSA-N 417.466 0.929 30 40 HCEB COC(=O)C(=O)/C(=C/N1C(=O)CC(=O)NC1=S)C(=O)c1ccc([N+](=O)[O-])cc1 1637220 VVXNRRJUPLWPJB-JXMROGBWSA-N 405.344 0.037 30 40 HCEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1 100466348 HRHNPSQNFZWTPS-CDNTWCJUSA-N 411.458 0.394 30 40 HCEB CCOC(=O)c1sc(N)c(C#N)c1Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 8877155 ODHITHFGBVOTCI-UHFFFAOYSA-N 422.854 0.827 30 40 HCEB CCOC(=O)C1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C)CC1 32682280 YOSCHEFNSPOPAO-UHFFFAOYSA-N 409.450 0.964 30 40 HCEB C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1 9134070 PNIOJXZCPCJTEO-DLBZAZTESA-N 421.471 0.873 30 40 HCEB C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 26025417 RUCSCVHBGFKBSP-CQSZACIVSA-N 406.508 0.942 30 40 HCEB Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N(C)C1CN(c3nccnc3C#N)C1)CS2 1775974337 XVRIKIJMVIULLQ-ZDUSSCGKSA-N 411.491 0.906 30 40 HCEB Nc1ncnc2c1nc(N/N=C/c1ccc(Cl)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 8740498 QXZWHITXPDXLPY-VZBWILMLSA-N 419.829 0.119 30 40 HCEB C=CCN1C[C@H](C(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)CC1=O 19015165 NFLOFVNMPISIMA-MRXNPFEDSA-N 410.474 0.785 30 40 HCEB COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc(S(=O)(=O)N=C(N)N)cc1 2226976 QCPOGKVMXUNUHR-HNNXBMFYSA-N 406.420 0.947 30 40 HCEB CC1=C[C@]2(C(=O)CO)C(=CC(=O)C3=C[C@H](C)[C@H](O)C[C@]32C)C2=C1C1=C(OCN1)[C@H]2O 1570006802 KYWMUXQOHCCLMH-NDELRPQJSA-N 411.454 0.797 30 40 HCEB C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1 245227605 QDONCNYWMBRCEH-BYYSDGHJSA-N 423.469 0.231 30 40 HCEB C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O 5166588 DJQLJZNVICMJRV-NGPIVHDLSA-N 406.475 0.946 30 40 HCEB biogenic,in-vitro C=C1C(=O)[C@]23[C@@H](O)C[C@H]4[C@]5(C)CCC[C@]4([C@@H](O)OC5)[C@@H]2[C@H](OC(C)=O)C[C@H]1[C@@H]3O 5395823 NQZSVTDLNDFMMM-HSACLDTESA-N 406.475 0.946 30 40 HCEB CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4/C(=O)COC4=O)ccc3N3CCC[C@@H]32)C1=O 9410079 IAUGGQIAJNCFSZ-CRPZLVSXSA-N 423.425 0.758 30 40 HCEB CS(=O)(=O)OCCN(/C=C/c1ccc([N+](=O)[O-])cc1)CCOS(C)(=O)=O 1698603 MGKVDBYMMAOGTR-BQYQJAHWSA-N 408.454 0.820 30 40 HCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC 5324271 MDADOKZPGAVKKG-FONDOFKWSA-N 400.478 0.952 30 40 HCEB C=CCNC(=O)Cn1c(=O)c2c(C(=O)OC)cc(C)nc2n(-c2ccccc2)c1=O 20345035 BRSWHXXKPFOWSY-UHFFFAOYSA-N 408.414 0.945 30 40 HCEB N#Cc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(N3CCOCC3)nc2)c1 72321844 ZKGPKAQYOVDSFO-VURPSTOHSA-N 408.458 0.798 30 40 HCEB biogenic,in-vitro NC(N)=NCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O 39308921 GURXTMUZBXIKPA-HUUCEWRRSA-N 405.455 0.411 30 40 HCEB CC1=N[C@]2(C(=O)CO)[C@@H](C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 22060547 GUUSJROCWMOQNZ-JHZQJMRCSA-N 415.486 0.963 30 40 HCEB in-vitro CCOC(=O)C(CCC#N)(NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)OCC 1707594 CPNZILDKTUKJDD-UHFFFAOYSA-N 415.402 0.568 30 40 HCEB Cc1nn(CC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)c(=O)c(C#N)c1C 8251589 ACPHFJPNMRYLJL-CQSZACIVSA-N 404.448 0.541 30 40 HCEB C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1 14900420 IXWULIIIIQKFRQ-UHFFFAOYSA-N 418.519 0.962 30 40 HCEB Cc1ccc2c(S(=O)(=O)N[C@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)O)cccc2c1 21986455 FPINROOCCOBTCE-CQSZACIVSA-N 423.451 0.756 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314171 CZLHHICPDSVCQA-USHDUVECSA-N 416.452 0.524 30 40 HCEB C#CCN1CCC[C@H]1C(=O)NCC/N=c1/ncnc2n(C)[nH]c(Br)c1-2 104091735 QBPITUISFKUCQT-KEVMXDQOSA-N 406.288 0.125 30 40 HCEB CC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C 13521034 SDSVJYOOAPRSDA-RPCQODIISA-N 406.475 0.501 30 40 HCEB biogenic,in-vivo O=C(CC[C@@H]1NC(=O)NC1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1 12933418 RUNDGRFJBZHLRF-AWEZNQCLSA-N 421.479 0.864 30 40 HCEB CC1(C)Cc2c(C#N)c(OCC(=O)N3CCOCC3)nc(N3CCOCC3)c2CO1 40284113 KRZZSFPJTQMCDA-UHFFFAOYSA-N 416.478 0.879 30 40 HCEB CO[C@H]1O[C@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@@H](OC)[C@H]1NC(=O)c1ccccc1 39945473 GSSSZKORNYDCCM-NJURLYQPSA-N 414.440 0.826 30 40 HCEB CCOC(=O)C1=C2[C@H](C(=O)OCC)C(O)=C(C(=O)OCC)[C@H]2[C@H](C(=O)OCC)C1=O 103980764 SZEWRWKIIOZXII-PUYPPJJSSA-N 424.402 0.792 30 40 HCEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1n[nH]c(=O)c2ccccc12 6315974 NRLXEQMWAHIDHZ-UHFFFAOYSA-N 401.386 0.656 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@@H]1C2 101309678 IBWQGSSUDUVFIO-XCSCUAFJSA-N 402.494 0.373 30 40 HCEB COc1cc(OC)nc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)n1 12903983 KWKKAGOBVADWMU-IBGZPJMESA-N 410.390 0.771 30 40 HCEB NC(=O)CN1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1 19337196 DAKVXYLXFCSTLX-UHFFFAOYSA-N 414.469 0.910 30 40 HCEB C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21 13132792 BMTLTZBRLFXUJM-VLGSPTGOSA-N 408.461 0.113 30 40 HCEB C=C1C(=O)[C@]23[C@@H](O)C[C@H]4[C@]5(C)CCC[C@]4([C@@H](O)OC5)[C@@H]2[C@H](OC(C)=O)C[C@@H]1[C@@H]3O 102986661 NQZSVTDLNDFMMM-CCYMJKCNSA-N 406.475 0.946 30 40 HCEB C/C(Cn1nc([N+](=O)[O-])c([N+](=O)[O-])[n+]1[O-])=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100091864 VKEVWYPKXMHYLP-WUXMJOGZSA-N 411.247 0.637 30 40 HCEB CCCn1c(N)c(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)[nH]c1=O 22804733 DQVKWRILJCUIMP-UHFFFAOYSA-N 410.478 0.401 30 40 HCEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1 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N#Cc1nccnc1N1CCC(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)CC1 206607827 JTOIIGTWXNRSDS-UHFFFAOYSA-N 422.445 0.726 30 40 HCEB C=CCn1cnn(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c1=S 30587274 QPRUGCDCSJZBPF-GJZGRUSLSA-N 416.573 0.529 30 40 HCEB N#Cc1c(N2CCN(C(=O)C(=O)NCCO)CC2)nc(-c2ccccc2)c2c1CCC2 20646496 ZYYZDKSJYAATIY-UHFFFAOYSA-N 419.485 0.866 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 101309513 DEBWFGVFCMCRFH-UOCPZWJTSA-N 420.415 0.667 30 40 HCEB C=CCNC(=O)CN1CCN(c2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])CC1 69946869 UBIVZXOUZIKQQM-UHFFFAOYSA-N 412.450 0.984 30 40 HCEB CCCNC(=O)[C@@H](C)NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 8755667 SFDIIZPIJLPZNZ-CQSZACIVSA-N 407.496 0.489 30 40 HCEB C[C@@]12[C@H]3C[C@H]3[C@]3(O)C[C@@H](O)CC[C@]3(O)[C@H]1CC[C@@]1(C)[C@H]2[C@@H]2C[C@]2(O)[C@@]1(O)C#CCO 252286831 MNNQTTBSEGDTON-MZUCDBDISA-N 418.530 0.173 30 40 HCEB COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(S(=O)(=O)N=C(N)N)cc1 2226974 QCPOGKVMXUNUHR-OAHLLOKOSA-N 406.420 0.947 30 40 HCEB CS(=O)(=O)OC[C@@H]1OC(C(Cl)(Cl)Cl)O[C@H]1COS(C)(=O)=O 1692418 GQDAYPMWWQUZHC-WDSKDSINSA-N 407.677 0.419 30 40 HCEB COC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)NCc1ccco1 96942244 VOKDMLIPLIERBA-IHHRCPEVSA-N 423.450 0.473 30 40 HCEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1cccc(Cl)c1 4614350 FYRLJUJGNGSBEC-ULMVMLMRSA-N 414.849 0.974 30 40 HCEB CC#CCN(CC#CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 4216631 RLZXKJVIGXZTNV-UHFFFAOYSA-N 410.517 0.745 30 40 HCEB C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1 9134068 PNIOJXZCPCJTEO-IAGOWNOFSA-N 421.471 0.873 30 40 HCEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 14245623 KMZZQPGRMSKPRN-OAHLLOKOSA-N 411.505 0.262 30 40 HCEB COc1ccc(O)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 6924465 QPXZAGKJQDCYFO-DEDYPNTBSA-N 415.454 0.705 30 40 HCEB N#Cc1c(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)sc2c1CCC2 22777650 DPLQVWQTZXUFFO-UHFFFAOYSA-N 417.535 0.523 30 40 HCEB C=CCn1c(C)cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C 6371066 IWWUYDZWWFYCHA-UHFFFAOYSA-N 413.434 0.464 30 40 HCEB COc1ccc(-c2c(C#N)c(N)n([C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1 5540639 MSADRBPTGSPSRW-NYCLONFESA-N 414.443 0.830 30 40 HCEB CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 25667298 SCJGVVPELCLEBM-RLPMIEJPSA-N 400.413 0.172 30 40 HCEB C[C@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O 23701971 TZXLWVPBKOWISZ-LJQANCHMSA-N 417.491 0.543 30 40 HCEB C#CCNS(=O)(=O)c1ccc(C(=O)NC(C)(C)c2noc(CN(C)C)n2)cc1 57992779 OIMOIYSIVPJLMA-UHFFFAOYSA-N 405.480 0.708 30 40 HCEB O=C(NCCN1CCOCC1)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 20354723 RNJAVBLTKRJWNZ-JKSUJKDBSA-N 424.548 0.238 30 40 HCEB C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O 575448342 WORCTCAHGPHFQO-LNVKIKGZSA-N 420.458 0.739 30 40 HCEB biogenic N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1 13062637 VRHRWKGALUMTNW-UHFFFAOYSA-N 404.404 0.507 30 40 HCEB O/N=C(\C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(I)cc1 19325662 YEJHFBCCHFJYDP-JQIJEIRASA-O 400.244 0.978 30 40 HCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC 5323766 GRGSXYUQFWXTFN-HOUNFRTDSA-N 400.478 0.952 30 40 HCEB CC(=O)O[C@H]1C[C@@H]2C[C@](O)(C(=O)CO)C[C@@H]2[C@H]2CCC3=CC(=O)C[C@H]3[C@](C)(O)[C@H]12 5004906 KMKVCNRKJJPVSF-PPEOLLQWSA-N 406.475 0.933 30 40 HCEB COCCn1c(C(=O)N[C@@H]2C=CC(C(C)=O)=CC2)cc2c(=O)n(C)c(=O)n(C)c21 11835654 CLBNRSPNJJWOQP-CQSZACIVSA-N 400.435 0.259 30 40 HCEB CN(C)S(=O)(=O)N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 26169735 MNIMELRQUJQGMF-UHFFFAOYSA-N 411.553 0.861 30 40 HCEB C=CCN1CCN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1 72326153 PQIHQPBZJNITOD-QFIPXVFZSA-N 412.490 0.848 30 40 HCEB Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)c(C#N)c1C 7442265 JGOYTEYPYDJYOR-UHFFFAOYSA-N 415.475 0.265 30 40 HCEB N#C/C(C(N)=O)=c1/s/c(=C/c2ccc3c(c2)OCO3)c(=O)n1Cc1ccccc1 34863957 RVMOBUOBPDGUPF-HJDVUEKDSA-N 405.435 0.675 30 40 HCEB CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1 39945472 GSSSZKORNYDCCM-QKDZRIPBSA-N 414.440 0.826 30 40 HCEB C#CC[C@H](CC(F)(F)F)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 583650918 CUPXMEFBXGPOQO-CYBMUJFWSA-N 417.409 0.881 30 40 HCEB C=C[C@@](C)(O)CC/C=C(\C)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O 33954345 PFJDJYAPRBPXLV-HRWVGWAHSA-N 418.527 0.386 30 40 HCEB biogenic,in-vitro C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 8231944 FMMLZBHCCRMRMY-CQSZACIVSA-N 416.459 0.803 30 40 HCEB C=C[C@@](C)(O)CC/C=C(\C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O 33954343 PFJDJYAPRBPXLV-SCNAZFEJSA-N 418.527 0.386 30 40 HCEB biogenic,in-vitro C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(C#N)c3)CC2)C[C@H](C)O1 26190045 FFLRSIRCBYWOGC-HOTGVXAUSA-N 421.523 0.468 30 40 HCEB C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCN2CCOCC2)c1=N 4552992 VPSGNIBOBQWCHS-UHFFFAOYSA-N 422.489 0.767 30 40 HCEB C=CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21 4939453 DOQQYIYCMMZDHV-NRFANRHFSA-N 410.382 0.687 30 40 HCEB N#Cc1cccc(-n2c(=O)n3n(c2=O)C(C(=O)NCc2ccccc2)=CC(=O)C3)c1 1489322 UPQJVNPKWQFAKQ-UHFFFAOYSA-N 401.382 0.412 30 40 HCEB in-vivo Nc1ncnc2c1nc(N/N=C/c1ccc(Cl)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 8740500 QXZWHITXPDXLPY-IGXVVOMFSA-N 419.829 0.119 30 40 HCEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1 12850887 GQPMEAXYAXQJNM-UHFFFAOYSA-N 406.508 0.407 30 40 HCEB O=C(NCCN1CCOCC1)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 20354721 RNJAVBLTKRJWNZ-HOTGVXAUSA-N 424.548 0.238 30 40 HCEB COc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 101313396 RWHUQHQWLAIAIH-AHIOURIWSA-N 414.461 0.398 30 40 HCEB O=C(NCCN1CCOCC1)c1cccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 20354722 RNJAVBLTKRJWNZ-HZPDHXFCSA-N 424.548 0.238 30 40 HCEB CN1CC2(CN(C(=O)c3cccc(C#N)c3)C2)OC[C@@H]1C(=O)NCC1CCOCC1 575404634 OQEZZDLDQFPVPO-LJQANCHMSA-N 412.490 0.626 30 40 HCEB CCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)c(OC)c1 95944056 FZFDAUKJEPRDNH-OAHLLOKOSA-N 403.482 0.760 30 40 HCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC 101304616 MDADOKZPGAVKKG-VNVZGKBTSA-N 400.478 0.952 30 40 HCEB CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O 104148523 XOJOIYWKVYULJM-XDQCBXAXSA-N 400.395 0.037 30 40 HCEB Cc1nc(N2CCN(C(=O)C(=O)NC[C@H](C)O)CC2)c(C#N)c2c1COC(C)(C)C2 20624948 VJKCLKKBLIJFRO-ZDUSSCGKSA-N 415.494 0.259 30 40 HCEB COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)c1=O 33680145 OYKQJXMIKAONDC-YVLHZVERSA-N 413.459 0.947 30 40 HCEB N#CCn1c(COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)nc2ccccc2c1=O 13148225 MPNVOQORAZTOOF-ZIAGYGMSSA-N 406.398 0.914 30 40 HCEB C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 4097307 UUOUOERPONYGOS-CLCRDYEYSA-N 412.429 0.569 30 40 HCEB biogenic,investigational N#Cc1cccc(S(=O)(=O)Nc2ccc(N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)c1 575422040 KOSOSMPPLPXYGH-IRXDYDNUSA-N 407.473 0.929 30 40 HCEB N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cn(CC(=O)N3CCCC3)nn2)CC1 58004872 RVOCUJKQCTVQLD-UHFFFAOYSA-N 424.465 0.600 30 40 HCEB N#Cc1ccc(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1Cl 95385697 HYWCLOODDABZQM-UHFFFAOYSA-N 419.869 0.153 30 40 HCEB C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(C)(=O)=O)ccc21 100874554 DVICCPWPMLIXMA-ZCXUNETKSA-N 407.473 0.869 30 40 HCEB C=CCOC[C@H](O)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 4317922 YGRINAFCGJSLGD-MRXNPFEDSA-N 413.478 0.634 30 40 HCEB C=CCN(C)C(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(N(C)C)cc3)[C@H]12 8636382 SQUATNOSHTXQGP-ZKXLYKBJSA-N 404.536 0.570 30 40 HCEB biogenic,in-vitro Cn1nnc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc21 96013723 RLAIQVVTVVOZFQ-UHFFFAOYSA-N 410.459 0.987 30 40 HCEB N#C/C(C(N)=O)=c1\s/c(=C\c2cccs2)c(=O)n1Cc1ccc2c(c1)OCO2 2624898 AQBPXUGQOUVOQO-POIXTCLISA-N 411.464 0.737 30 40 HCEB C[C@](C#N)(NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C1CC1 6654585 PQEMESWLZYJVGM-GOSISDBHSA-N 404.448 0.844 30 40 HCEB CC1(C)OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](OS(C)(=O)=O)[C@@H]2O1 4917456 QRELBCVFRNDZJZ-QRKAXHLRSA-N 419.847 0.456 30 40 HCEB in-vitro COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC 5323769 GRGSXYUQFWXTFN-FONDOFKWSA-N 400.478 0.952 30 40 HCEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 28340228 DSXYOFWTXHCVDQ-GOEBONIOSA-N 405.476 0.431 30 40 HCEB C=CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1 32947072 BFOUVWMRNVAYOA-OAHLLOKOSA-N 400.522 0.783 30 40 HCEB C#CCn1/c(=N\C(=O)CN(C)S(C)(=O)=O)sc2cc(S(C)(=O)=O)ccc21 100875963 MQWCVYKQHLXRSW-FOCLMDBBSA-N 415.518 0.058 30 40 HCEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 245227237 HRHNPSQNFZWTPS-GBSAAQIZSA-N 411.458 0.394 30 40 HCEB C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1c(C)cc(C)cc1C 3017099 KWDZAWPXIRBDTM-INIZCTEOSA-N 409.508 0.767 30 40 HCEB C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@@]12CCC[C@@](C)(CO[C@H]1O)[C@H]2C[C@H]3O 4268250 NQZSVTDLNDFMMM-OWDCSZEQSA-N 406.475 0.946 30 40 HCEB CN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)Nc3cccc(C#N)c3)c2c1 2633501 FZHBQNUMGKAIJN-UHFFFAOYSA-N 400.420 0.621 30 40 HCEB O[C@H]1COC[C@H]1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1 1889128264 JLXROCLWSNQWNM-RTWAWAEBSA-N 400.523 0.448 30 40 HCEB COC(=O)CN1C(=O)[C@]2(C(C(C)=O)=C(C)OC(N)=C2C(=O)OC)c2ccccc21 4074010 SAMDDEPSDSGZTQ-FQEVSTJZSA-N 400.387 0.681 30 40 HCEB biogenic COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)c(OC)c1 5205526 PIWNCSBIKJIDSD-NMWGMQSGSA-N 414.505 0.947 30 40 HCEB COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC 6444969 MKYCANISFFYGDU-DJKKODMXSA-N 402.411 0.443 30 40 HCEB CC1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 12756599 VTWDDOARYPLAQT-UHFFFAOYSA-N 412.537 0.841 30 40 HCEB N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1 13130566 KMPAXBRXMRJYNS-IAGOWNOFSA-N 414.487 0.773 30 40 HCEB C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2O[C@@H]2C(=O)[C@](C)(O)[C@@H]1OC(C)=O 100065399 BRBRVKOYZAMSBL-PXFMFDQNSA-N 422.430 0.631 30 40 HCEB biogenic,in-vitro COCCNC(=O)[C@@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1CC1CC1 575403552 GQUJDHOGXFRUFV-IBGZPJMESA-N 412.490 0.626 30 40 HCEB C=C(C(=O)O[C@@H]1C[C@](C)(OC)[C@@H]2CCC(CO)=C[C@@H]2[C@@H]1C(=C)C(=O)O)[C@H](O)CO 1772591270 QFQJUYJQSARSDZ-LQVFFHMTSA-N 410.463 0.818 30 40 HCEB CC(C)OC[C@H](O)Cn1c(N/N=C/c2cccnc2)nc2c1c(=O)n(C)c(=O)n2C 9849170 MPGLQTXECVYNRF-SCDDIDHTSA-N 415.454 0.061 30 40 HCEB C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21 4879581 SRPCXEFYFVDUFQ-RYBGSHSMSA-N 401.371 0.246 30 40 HCEB Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1 1888866561 NOVNXOMEZDDQPE-UHFFFAOYSA-N 423.583 0.457 30 40 HCEB C=CCc1ccc(OC[C@@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 12506284 XYFFSXGIQJLDOM-AWEZNQCLSA-N 400.435 0.611 30 40 HCEB N#Cc1cccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 575422028 KLEDHQQIFBGRFW-IAGOWNOFSA-N 408.457 0.617 30 40 HCEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(NS(C)(=O)=O)CC1 30772232 FONFYGLUBQNJDN-CYBMUJFWSA-N 403.464 0.928 30 40 HCEB COc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 101313386 RWHUQHQWLAIAIH-MSPKJWORSA-N 414.461 0.398 30 40 HCEB C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 4357484 AIXCPEQQVUPODO-AWEZNQCLSA-N 401.872 0.496 30 40 HCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC 5324269 MDADOKZPGAVKKG-HOUNFRTDSA-N 400.478 0.952 30 40 HCEB CCOc1ccc(NC(=O)CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1OCC 40024815 QSJSEDSCPHOICN-UHFFFAOYSA-N 415.450 0.828 30 40 HCEB C[C@]1(OCC#CCN2CCOCC2)CO[C@@](C)(OCC#CCN2CCOCC2)CO1 20840202 GPKLHWNCPOIYIG-FGZHOGPDSA-N 422.522 0.170 30 40 HCEB O=C1/C(=N\NC(=S)NC[C@H]2CCCO2)c2ccccc2N1CN1CCOCC1 20441931 DTLINBRBBBUHAS-GICLCMKGSA-N 403.508 0.670 30 40 HCEB COc1ccc(NC(=O)[C@@H](C)O/N=C(/N)CC(=O)N2CCO[C@@H](C)C2)cc1OC 95444401 SQBRILBWMCJUAO-QWHCGFSZSA-N 408.455 0.957 30 40 HCEB C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 4357368 WVOAFOGGJMWEKY-AWEZNQCLSA-N 403.407 0.120 30 40 HCEB COC(=O)CN1C(=O)[C@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21 2482380 JNUCAFKMPUFGFZ-OAQYLSRUSA-N 412.398 0.825 30 40 HCEB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O 71788021 CWHANOSBXQUTAT-JTQLQIEISA-N 403.457 0.356 30 40 HCEB in-vitro CN1C(=O)C(=Cc2ccc(CN(CCC#N)S(C)(=O)=O)o2)C(=O)N(C)C1=S 59182376 ASSHRYJMFYPOBP-UHFFFAOYSA-N 410.477 0.554 30 40 HCEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](C)O)c1ccc([N+](=O)[O-])cc1 9849224 ALWIDGMYQGIYAA-LPHIZEJDSA-N 401.383 0.548 30 40 HCEB Cc1ccc(S(=O)(=O)O[C@@H]2COCO[C@H]2[C@H]2OCO[C@@H]3COCO[C@H]23)cc1 4804240 UYJKJTCLKJJPFA-UUAJXVIYSA-N 402.421 0.556 30 40 HCEB C[C@@]1(OCC#CCN2CCOCC2)CO[C@](C)(OCC#CCN2CCOCC2)CO1 20840205 GPKLHWNCPOIYIG-VXKWHMMOSA-N 422.522 0.170 30 40 HCEB C[C@@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C1CC1 34879027 XERIALGMLYEVSA-IBGZPJMESA-N 401.492 0.673 30 40 HCEB Cc1cc(N2CCC[C@@H](N3CCN(S(=O)(=O)CCCC#N)CC3)C2=O)n(C)n1 96002595 YBSXIZQRGLPTEA-MRXNPFEDSA-N 408.528 0.475 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@@H]1C2 101309681 IBWQGSSUDUVFIO-CJAGMJCESA-N 402.494 0.373 30 40 HCEB COc1ccccc1-n1nnn([C@H]2C/C(=N/NC(N)=S)[C@@H]3OC[C@H]2O3)c1=S 12371797 DQIGEFSYPZIJCC-UBVMRAQWSA-N 407.481 0.682 30 40 HCEB COC(=O)c1ccc(O)c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1 4705159 JVFQELQLVIXOCD-YBFXNURJSA-N 403.416 0.956 30 40 HCEB CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1C 5956241 NMHXNOKAKZGUQM-ARYPMIFLSA-N 420.443 0.833 30 40 HCEB N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCc2ccccc2)cc1 12797328 FWQPFMZOIWKVBY-UHFFFAOYSA-N 401.444 0.739 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 5270653 CZLHHICPDSVCQA-BFESSNOMSA-N 416.452 0.524 30 40 HCEB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)COc1ccc(C#N)cc1Cl 19357708 OLYOFJPIQRVXSL-ZDUSSCGKSA-N 413.883 0.742 30 40 HCEB O=C(Nc1nc(=S)[nH][nH]1)C(=O)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] 17213251 MECXZAIFMUQNSU-SECBINFHSA-N 404.324 0.844 30 40 HCEB N/N=C(\S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 13637314 RVSZOTAYWUUWHG-UHFFFAOYSA-N 401.514 0.116 30 40 HCEB CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)C3(C#N)CCC3)C2)CC1 72311560 DGMSUZHDLZXYPO-UHFFFAOYSA-N 412.512 0.774 30 40 HCEB C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21 4879578 SRPCXEFYFVDUFQ-VAVZRELBSA-N 401.371 0.246 30 40 HCEB C#CC[C@@H](NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br)C(N)=O 95441220 CLVWQVZJRSKPPC-SNVBAGLBSA-N 409.283 0.008 30 40 HCEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(N)=O)c1ccccc12 4177943 HVBXQWBZCGEHRV-NRFANRHFSA-N 411.414 0.527 30 40 HCEB Nc1ncnc2c1nc(N/N=C/c1ccc(Cl)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 8740499 QXZWHITXPDXLPY-ZHEUILPTSA-N 419.829 0.119 30 40 HCEB [N-]=[N+]=NCC(CCC(=O)ON1C(=O)CCC1=O)CCC(=O)ON1C(=O)CCC1=O 504823694 MNPZSRMJAHHUDL-UHFFFAOYSA-N 409.355 0.688 30 40 HCEB C=CCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 812590 ICMWLVOUWBOHEE-UHFFFAOYSA-N 410.478 0.955 30 40 HCEB O[C@@H]1COC[C@@H]1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1 1889128262 JLXROCLWSNQWNM-LEWJYISDSA-N 400.523 0.448 30 40 HCEB CN(/N=C/C(=N\Nc1ccc([N+](=O)[O-])cc1)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1 16188776 RGJHKNYYVVRFRX-ARIXTNAWSA-N 417.422 0.560 30 40 HCEB C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1 100466414 QDONCNYWMBRCEH-SUUIZWKSSA-N 423.469 0.231 30 40 HCEB COc1cc(/C=C2/CC[C@@H](C)CC2=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 218036447 PDEJDFLOPYFFSW-MDWWXLJUSA-N 408.447 0.646 30 40 HCEB biogenic COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O 958947 UHVOPBHOCUTTBX-LLPMHIJWSA-N 419.462 0.843 30 40 HCEB N#Cc1ccccc1S(=O)(=O)NCC(=O)OCCN1C(=O)c2ccccc2C1=O 3420378 QVOLMAGLELWWRS-UHFFFAOYSA-N 413.411 0.676 30 40 HCEB CC(=O)N1CCN(CC#CCOC2CCN(c3ncnc4c3ncn4C)CC2)CC1 1889139226 GIDVSMQGPCLPEP-UHFFFAOYSA-N 411.510 0.516 30 40 HCEB Cn1c(NCCCN2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O 32936798 AYXJSQODYNDFEF-UHFFFAOYSA-N 406.487 0.310 30 40 HCEB CC(C)CCCCC(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)[C@]1(CO)CO1 85597618 IUDBVFIQSSOIDB-QINHECLXSA-N 400.516 0.541 30 40 HCEB CC(=O)Nc1c(C#N)cnn1-c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 9539932 FOCOABGXXPIADE-UHFFFAOYSA-N 420.407 0.631 30 40 HCEB O=C1NC(=O)c2cc(S(=O)(=O)OCCN3C(=O)c4ccccc4C3=O)ccc21 226860353 PINDHUGJCNRCKL-UHFFFAOYSA-N 400.368 0.572 30 40 HCEB O=C(O)CCN1C[C@]2([N+](=O)[O-])C(=O)C=C[C@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1 8829976 VYBMUZYWZUECGK-ZYSHUDEJSA-N 417.374 0.836 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 5270668 CZLHHICPDSVCQA-YHCMSDNUSA-N 416.452 0.524 30 40 HCEB C=CCNC(=S)N1CCNC(=O)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 10339330 XLPAKFBTHAMFOI-QGZVFWFLSA-N 401.536 0.586 30 40 HCEB C=CCn1c(=O)c(C(=O)NCCN2CCOCC2)c(O)c2cc(OC)c(OC)cc21 100643334 LYPQJCHKGPWNLA-UHFFFAOYSA-N 417.462 0.972 30 40 HCEB CCCn1c(N)c(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O 32665117 CJNYLCVTKLRFDI-UHFFFAOYSA-N 424.505 0.411 30 40 HCEB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cccc(C#N)c3)[C@H]2SC1 6810408 SERGWHIGYVHAOQ-SUMWQHHRSA-N 401.400 0.474 30 40 HCEB COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O 958949 UHVOPBHOCUTTBX-JPTVTEEHSA-N 419.462 0.843 30 40 HCEB Cn1c(=O)c2c(nc(N/N=C\c3ccc(Br)cc3)n2CCO)n(C)c1=O 31830386 PGMVKXBEEMRMDF-NVMNQCDNSA-N 421.255 0.635 30 40 HCEB CC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 4816186 YNRFMNHFOFSZDI-KLWSLPJISA-N 418.429 0.794 30 40 HCEB CC(C)(C)N/N=C(\C(=O)Nc1nc(S)n[nH]1)[C@H]1C(=O)Nc2ccccc2[S@@]1=O 17211601 OXMMNWQZXAMBFO-AFOOWTLLSA-N 421.508 0.905 30 40 HCEB C=C[C@@](C)(O)CC/C=C(\C)CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35466047 WKYGQQFTDYRORI-SCNAZFEJSA-N 418.527 0.386 30 40 HCEB biogenic,in-vitro Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(CC#N)c3)CC2)cc1C(N)=O 40132141 FVLHCOJDHIHGEP-UHFFFAOYSA-N 415.475 0.337 30 40 HCEB C=CCn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)cn23)n(C)c1=O 10233453 CXNUNYIPJHHCIQ-UHFFFAOYSA-N 414.447 0.280 30 40 HCEB C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(C#N)c3)CC2)C[C@@H](C)O1 26190033 FFLRSIRCBYWOGC-HZPDHXFCSA-N 421.523 0.468 30 40 HCEB CC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 6015158 WXVSBZKPEWFEPC-NXSNIQIJSA-N 416.438 0.361 30 40 HCEB COCCNC(=O)NC(=O)COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1 11345907 LJVFJFGNGGXOOH-XBXARRHUSA-N 409.361 0.359 30 40 HCEB CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1/N=C/c1cccnc1 34914073 NJVYXAHWQDMHRL-PIKWUIRHSA-N 422.390 0.541 30 40 HCEB COc1nc(N/N=C/c2ccc(O)c(OC)c2[N+](=O)[O-])nc(N2CCOCC2)n1 16194650 ZPUXCHIDLXPUPD-RQZCQDPDSA-N 405.371 0.785 30 40 HCEB C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2C1=O 9701943 XHKRDROHAZNHRY-CYBMUJFWSA-N 420.443 0.271 30 40 HCEB CCOC(=O)N1CCN(C(=O)COC(=O)C2=C(Nc3ccccc3)OCC2=O)CC1 6653996 MHSKASIXNHMFRH-UHFFFAOYSA-N 417.418 0.753 30 40 HCEB O=C(CCOCCOCCON1C(=O)c2ccccc2C1=O)ON1C(=O)CCC1=O 575629388 UXABBPKGOKMLNT-UHFFFAOYSA-N 420.374 0.245 30 40 HCEB O=C(ON1C(=O)CCC1=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 60045009 STYVKJHVGPLOOY-JTQLQIEISA-N 424.460 0.699 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 9581007 DEBWFGVFCMCRFH-BCJLPTRNSA-N 420.415 0.667 30 40 HCEB C=CCNC(=O)Cn1cc(OC)c(=O)cc1CN1CCN(C(=O)c2ccco2)CC1 22698635 FVGJZLPVLMUHQI-UHFFFAOYSA-N 414.462 0.710 30 40 HCEB C#CCOCCOCCOc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1775962999 XJWGDRINRIEEJD-CQSZACIVSA-N 400.387 0.133 30 40 HCEB Cn1c(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C#N)c(=O)n(C)c1=O 12909396 BSNHQMCDVNIKAN-UHFFFAOYSA-N 411.418 0.539 30 40 HCEB C#CCN1CCN(C(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)[C@@H](C)CC)CC1 95444825 XWDKJEJVNIIMNF-YJBOKZPZSA-N 402.520 0.917 30 40 HCEB O=[N+]([O-])c1ccc(N/N=C/c2ccco2)c(S(=O)(=O)N2CCN(CCO)CC2)c1 59523031 POPIUCNNAUJTHI-QGOAFFKASA-N 423.451 0.932 30 40 HCEB COC(=O)C1=c2/c(=C/c3cccnc3)c(N)c(C#N)n2C(=O)[C@H](c2cccnc2)S1 6136085 BMYQHLFJFGHFQG-QKAYDNCFSA-N 417.450 0.970 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 101309514 DEBWFGVFCMCRFH-ZJJJRPFJSA-N 420.415 0.667 30 40 HCEB C=C(C(=O)O[C@@H]1C[C@](C)(OC)[C@@H]2CCC(CO)=C[C@@H]2[C@H]1C(=C)C(=O)O)[C@H](O)CO 1772591273 QFQJUYJQSARSDZ-VCIRBXAFSA-N 410.463 0.818 30 40 HCEB N#CCCN(CCC#N)C(=O)COC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 12926329 YBRLXVBCIGWSQR-UHFFFAOYSA-N 404.448 0.940 30 40 HCEB N#Cc1cccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1 575420360 BFOSXNOYQWXILH-SJORKVTESA-N 407.473 0.494 30 40 HCEB N#Cc1ccc(S(=O)(=O)N2CCN3C(=O)OC4(CN(C(=O)C5CC5)C4)[C@@H]3C2)cc1 1549162972 XMBNTTYLYZYKND-INIZCTEOSA-N 416.459 0.374 30 40 HCEB C[C@@H]1C[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 5735960 RVBSTEHLLHXILB-QODHSQIYSA-N 408.466 0.867 30 40 HCEB world COc1ccccc1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21 101306877 QNNWTPBJOSLIIV-JUZOZWJJSA-N 414.461 0.398 30 40 HCEB NC(=S)N/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O 408740513 GQYIQKDPRDQZPI-SDUWKLLGSA-N 400.283 0.632 30 40 HCEB CCN1CCC[C@@H]1CN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1 40387496 BOJNDBNPPRMNFU-GFCCVEGCSA-N 409.541 0.630 30 40 HCEB O=C(O)CCN1C[C@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1 100134124 VYBMUZYWZUECGK-KFKAGJAMSA-N 417.374 0.836 30 40 HCEB O=C(O)C[C@@H]1S/C(=N\NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O 13154214 YOUGLIOPAOBOSP-RPIBDXEDSA-N 410.411 0.144 30 40 HCEB CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@@H](OC)[C@H]1NC(=O)c1ccccc1 39945471 GSSSZKORNYDCCM-RGHULWKBSA-N 414.440 0.826 30 40 HCEB Cc1ccc(S(=O)(=O)CCC(=O)OC/C(O)=N/[C@@H]2CCS(=O)(=O)C2)cc1 4285367 WJTHYUGDXBDUQO-CYBMUJFWSA-N 403.478 0.846 30 40 HCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC 5323771 GRGSXYUQFWXTFN-SXLZIHSGSA-N 400.478 0.952 30 40 HCEB CCOc1cc(C#N)ccc1OCC(=O)NCc1ccc(C(=O)NCC(N)=O)cc1 40119336 PAGPSQXMCADQIP-UHFFFAOYSA-N 410.430 0.867 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314169 CZLHHICPDSVCQA-TXXBVZAJSA-N 416.452 0.524 30 40 HCEB CS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)S(=O)(=O)Cc1ccccc1 1722389 IUQYNWFFJBFIQZ-ZDUSSCGKSA-N 400.496 0.313 30 40 HCEB C=CCn1cnn(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c1=S 30587273 QPRUGCDCSJZBPF-GASCZTMLSA-N 416.573 0.529 30 40 HCEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(F)cc1 5000477 GSVARJBJCYWHSV-CSWCESKQSA-N 413.449 0.915 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 9581006 DEBWFGVFCMCRFH-ZJVHTTKQSA-N 420.415 0.667 30 40 HCEB Nc1ncnc2c1nc(N/N=C/c1ccccc1Cl)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 8740533 USIVRAOGSAJTAX-IGXVVOMFSA-N 419.829 0.119 30 40 HCEB C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)COCc2ccc(OC)cc2)c1=O 31584746 OFZFTKDQGXWJCJ-MRXNPFEDSA-N 403.435 0.130 30 40 HCEB COc1ccc(-c2c(C#N)c(N)n([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c(=S)c2C#N)cc1 5540631 MSADRBPTGSPSRW-GFOCRRMGSA-N 414.443 0.830 30 40 HCEB CC(=O)/N=C1/NC(=O)/C(=C\c2ccc(/C=C3/C(=O)N/C(=N\C(C)=O)N3C)cc2)N1C 1636482 TXNIBZOTXQRZDN-CKOAPEAFSA-N 408.418 0.297 30 40 HCEB CC(C)[C@@H](C#N)N1CCN(S(=O)(=O)CCNS(=O)(=O)c2ccccc2)CC1 95943762 HKXHOVRPIULTSJ-QGZVFWFLSA-N 414.553 0.460 30 40 HCEB C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO 252463668 PUUYULQKNFTVDK-IXDXKAAESA-N 410.463 0.275 30 40 HCEB biogenic,in-vitro CN(/N=C/C(=N\Nc1ccc([N+](=O)[O-])cc1)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccccc1 16188772 RGJHKNYYVVRFRX-QWJGTWQLSA-N 417.422 0.560 30 40 HCEB O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C#Cc1c(F)c(F)c(F)c(F)c1F 1630915 SAMABCWQYTYQMG-UTLUCORTSA-N 418.274 0.273 30 40 HCEB CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@@H]3C[C@H]12 306122643 XDVCLKFLRAWGIT-XGKBUVFBSA-N 414.414 0.121 30 40 HCEB CS(=O)(=O)O[C@H]1[C@H](COC(=O)c2ccccc2)O[C@@H]2[C@@H]1Oc1nc(=O)ccn12 4901371 CFTIULAQLRHLFJ-SPWCGHHHSA-N 408.388 0.104 30 40 HCEB C=CCN1C[C@H](C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1=O 72338898 ORPYCEQMCVMJNS-BEFAXECRSA-N 418.519 0.990 30 40 HCEB C#CCn1cnc2c(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)ncnc21 72275021 YOBJUASJGSJTDH-HXUWFJFHSA-N 403.402 0.865 30 40 HCEB CCOC(=O)/C=c1/s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)N1CCCC1 102239030 WYILFTGDUWHOCT-UCXDMDGBSA-N 411.483 0.576 30 40 HCEB CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4cccc(O)c4c3O)C[C@@H]12 4877386 ZZWMNHFULAIJHB-QYAMTVPHSA-N 412.398 0.147 30 40 HCEB biogenic CCO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NC(C)=O 4531057 TUVPMGIRDJCQKW-QQCJEOGWSA-N 415.464 0.712 30 40 HCEB C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@]3(O)OC2 5857210 JMCGQPHJXFUMBU-LWGYUTNUSA-N 406.475 0.948 30 40 HCEB C=CCN(CC=C)C(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21 12856547 PRKBNBANUDDJKI-UHFFFAOYSA-N 421.479 0.081 30 40 HCEB N#Cc1c2n(c(=O)n(CC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c1=O)CCC2 29425731 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CVVCPQQXAMGUML-UHFFFAOYSA-O 412.875 0.993 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F 101309512 DEBWFGVFCMCRFH-NMYYYKRWSA-N 420.415 0.667 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5266636 FGFSDGGPUFKKEF-GHBQHLJCSA-N 402.425 0.528 30 40 HCEB Cc1cc(C)nc(N/C(=N/C(=O)CSc2nnnn2C)NCCc2c[nH]cn2)n1 14729883 UGZWXFUYBZMHOH-UHFFFAOYSA-N 415.487 0.259 30 40 HCEB COc1nc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)nc(N2CCOCC2)n1 15162330 BMTGARRKBNUDJT-CAOOACKPSA-N 403.355 0.800 30 40 HCEB CC(=O)O[C@@H]1[C@@H]2CC[C@H]3[C@@](C)(O)[C@@H]4[C@@H]5O[C@@H]5C(C)(C)[C@@]4(O)[C@H](O)C[C@]13C[C@@]2(C)O 725325773 OHDPFRGZBUACTR-NKFMFVLTSA-N 410.507 0.756 30 40 HCEB O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 4557380 DUQSHOYTJZQTCQ-QBVDQIOFSA-N 418.398 0.173 30 40 HCEB O=c1c(/C=N/CCN2CCOCC2)c(NCCN2CCOCC2)nc2ccccn12 96517715 KCMWTNISJSFXJB-OQKWZONESA-N 414.510 0.190 30 40 HCEB C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F 4357365 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NJVYXAHWQDMHRL-TVUXLOBGSA-N 422.390 0.541 30 40 HCEB N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1 9442039 NOXGRAWRDFLBKX-UHFFFAOYSA-N 404.429 0.952 30 40 HCEB O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1cc(=O)[nH]c(O)n1 9729239 VPZUIHMSXCZVLP-UHFFFAOYSA-N 405.436 0.979 30 40 HCEB COc1ccc(N2CCN(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)CC2)cc1 6646957 DNLDHPIVEQVZKV-UHFFFAOYSA-N 409.446 0.185 30 40 HCEB N#CCn1c(COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc2ccccc2c1=O 102122519 MPNVOQORAZTOOF-KBPBESRZSA-N 406.398 0.914 30 40 HCEB CN1CC2(CN(C(=O)c3cccc(C#N)c3)C2)OC[C@H]1C(=O)NCC1CCOCC1 575404631 OQEZZDLDQFPVPO-IBGZPJMESA-N 412.490 0.626 30 40 HCEB Nc1ncnc2c1nc(N/N=C/c1ccccc1Cl)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 8740534 USIVRAOGSAJTAX-AAJUCBQPSA-N 419.829 0.119 30 40 HCEB C=C[C@](C)(O)CC/C=C(\C)CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35466048 WKYGQQFTDYRORI-SARKWSASSA-N 418.527 0.386 30 40 HCEB biogenic,in-vitro O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 16740995 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12923885 ALGIIACLYIHPML-CYBMUJFWSA-N 415.450 0.847 30 40 HCEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(NS(C)(=O)=O)CC1 30772229 FONFYGLUBQNJDN-ZDUSSCGKSA-N 403.464 0.928 30 40 HCEB CS(=O)(=O)N1CCC(C(=O)NCC2CCN(c3nccnc3C#N)CC2)CC1 206603589 GVIRERXLXRJWNJ-UHFFFAOYSA-N 406.512 0.352 30 40 HCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC 101312746 GRGSXYUQFWXTFN-WWEKPDJXSA-N 400.478 0.952 30 40 HCEB CC(=NN1CN([C@@H](C)C(=O)O)P(N(CCO)CCO)NC1=N)c1cccs1 301054517 YEGFCBABZPKRPS-ZPVYTRKOSA-N 416.444 0.558 30 40 HCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1=O 25521381 LIKGIANUEUZJRT-UHFFFAOYSA-N 400.479 0.629 30 40 HCEB N#Cc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1 32631758 DCEJRGBZGXAAOQ-UHFFFAOYSA-N 420.472 0.480 30 40 HCEB O=C(/C=C/c1ccc(O)cc1O)c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 584578878 FHHWZXPPMLAZCK-ZWWHPAGKSA-N 418.398 0.173 30 40 HCEB COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 8559069 KAMIFUOMZHGCFV-LLVKDONJSA-N 411.336 0.844 30 40 HCEB CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2Cl)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21 4772804 OUQWXMDRPJJMPL-ZFCANOHDSA-N 414.849 0.974 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 6658820 QFZHRLOSWAPHEF-ZSPRGJAKSA-N 402.425 0.528 30 40 HCEB N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)N3CCNC(=O)C3)cs2)n1 585292988 BKIGVZSALCDXLK-CQSZACIVSA-N 412.479 0.909 30 40 HCEB Cc1noc(C)c1S(=O)(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1 1888866796 RQDBWWCAYWYBSA-UHFFFAOYSA-N 410.540 0.712 30 40 HCEB Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3O[C@H]23)cc1 4830597 AOLWMWUFBSWMJT-ZCTGUTNYSA-N 403.420 0.787 30 40 HCEB COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)c1ccccc1C(F)(F)F 40545101 ZNBYPJICTJTQIB-NSHDSACASA-N 405.333 0.853 30 40 HCEB CN(CCC#N)S(=O)(=O)N(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 48264280 UMUJFVSYXCXDHA-UHFFFAOYSA-N 403.505 0.088 30 40 HCEB N#Cc1ccc(N2C[C@@H]3CN(C(=O)[C@@H]4CC(=O)N(C5CCOCC5)C4)C[C@H]3C2)nc1 1888869409 JNQKHMOPKMZEOC-KZNAEPCWSA-N 409.490 0.875 30 40 HCEB N#Cc1cccc(S(=O)(=O)N(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@@H]2O)c1 575422029 KLEDHQQIFBGRFW-IRXDYDNUSA-N 408.457 0.617 30 40 HCEB CCOC(=O)c1c[nH]c2oc(/C=N\N3C[C@H](CN4CCOCC4)OC3=O)cc2c1=O 5013179 KJBJCWYPEPHOKQ-RSZRJMOXSA-N 418.406 0.785 30 40 HCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)c(OC)c1 5205529 PIWNCSBIKJIDSD-ZRSWRHFJSA-N 414.505 0.947 30 40 HCEB Cc1ccc(CN2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 5307906 AEWNLXCIUVEFRK-IKZORZIJSA-N 412.489 0.693 30 40 HCEB Cn1c(NCCCc2nn(-c3ccccc3)c(N)c2C#N)c(C#N)c(=O)n(C)c1=O 23171989 JEJMOGOUWKAGNW-UHFFFAOYSA-N 404.434 0.640 30 40 HCEB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOC[C@@H]3C#N)CC2)cc1C 78970008 BILPFFKKXNHTJP-KRWDZBQOSA-N 406.508 0.361 30 40 HCEB CS(=O)(=O)O[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H]2C[C@H]1[C@@H](c1ccccc1)[C@H]2C(=O)O 104051663 LKKQCCFGXKTKKV-RHTUOURWSA-N 404.462 0.810 30 40 HCEB NC(N)=NS(=O)(=O)c1ccc(NC(=O)CCn2cc(Br)cn2)cc1 2786766 AYYXDBVDGCJOKA-UHFFFAOYSA-N 415.273 0.637 30 40 HCEB C#CCN1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)CC1 95385765 JKKRQBXKAUWNIC-IAGOWNOFSA-N 405.520 0.876 30 40 HCEB C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 227063725 QDONCNYWMBRCEH-OYHXWRSMSA-N 423.469 0.231 30 40 HCEB Cc1nc(C#N)c(N2CCN(C(=O)Cn3nnn(-c4cccs4)c3=O)CC2)o1 31917589 GDDNBADAYRNYDG-UHFFFAOYSA-N 400.424 0.007 30 40 HCEB CCn1cc(C(=O)ON2C(=O)CCC2=O)c(=O)c2cc(F)c(N3CCNCC3)cc21 329788064 IKTSMSLDXRBXKJ-UHFFFAOYSA-N 416.409 0.791 30 40 HCEB N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 14245624 KMZZQPGRMSKPRN-HNNXBMFYSA-N 411.505 0.262 30 40 HCEB CCOCCn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C 96306667 HMHJTYCYQOLOQT-UDWIEESQSA-N 400.439 0.925 30 40 HCEB N#CCN1CCC(NC(=O)NCCNS(=O)(=O)c2ccc(F)cc2F)CC1 619658052 MZZOTLCCJNVYLU-UHFFFAOYSA-N 401.439 0.530 30 40 HCEB N#Cc1ccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(N3CCOCC3)nc2)cc1 72321834 PDDNYMBINFBOKQ-VURPSTOHSA-N 408.458 0.798 30 40 HCEB biogenic,in-vitro C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC 101007641 XBZDLKPOIHVZIE-UHFFFAOYSA-N 424.417 0.694 30 40 HCEB CC(C)OC[C@H](O)Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 6015154 WXVSBZKPEWFEPC-GNZXAGPDSA-N 416.438 0.361 30 40 HCEB C=CCNc1nc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cs1 9633801 GFAMWHDGWURYAC-UHFFFAOYSA-N 421.479 0.879 30 40 HCEB CCOC(=O)C1=C2[C@H](C(=O)OCC)C(O)=C(C(=O)OCC)[C@H]2[C@@H](C(=O)OCC)C1=O 103980760 SZEWRWKIIOZXII-UDZFHETQSA-N 424.402 0.792 30 40 HCEB C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1 5000480 QDONCNYWMBRCEH-VTFRQLMYSA-N 423.469 0.231 30 40 HCEB N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)c1 575421415 IABBFGZBAUPTLV-ZWKOTPCHSA-N 406.485 0.907 30 40 HCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2ncnc3c2cnn3C)CC1 14853634 NSZGQSCDFJYRSM-UHFFFAOYSA-N 420.477 0.822 30 40 HCEB CS(=O)(=O)OC[C@H]1OC(C(Cl)(Cl)Cl)O[C@@H]1COS(C)(=O)=O 1692417 GQDAYPMWWQUZHC-PHDIDXHHSA-N 407.677 0.419 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 6658981 UPLMNQZNRVOLTJ-GXWWUJSJSA-N 402.425 0.528 30 40 HCEB Cn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)ncnc21 1888929674 VQXWKPWSJXWXRT-GASCZTMLSA-N 409.475 0.992 30 40 HCEB CC1=N[C@]2(C(=O)CO)[C@H](C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 22060553 GUUSJROCWMOQNZ-HEUZKNPGSA-N 415.486 0.963 30 40 HCEB in-vitro COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC 101304632 MDADOKZPGAVKKG-QMFPKIHNSA-N 400.478 0.952 30 40 HCEB CCN1CCC[C@H]1CN1CNC(=NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1 40387075 BNJRXKDCTKUFTK-AWEZNQCLSA-N 411.528 0.643 30 40 HCEB CC(C)CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1 3919176 IUDBVFIQSSOIDB-RZQQEMMASA-N 400.516 0.541 30 40 HCEB biogenic C[C@@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O 23701968 TZXLWVPBKOWISZ-IBGZPJMESA-N 417.491 0.543 30 40 HCEB C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O 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33480105 PQJVCEJNBJELQZ-BZQOWOKFSA-N 411.439 0.506 30 40 HCEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1cccc(Cl)c1 4828307 FYRLJUJGNGSBEC-MFCZKXCZSA-N 414.849 0.974 30 40 HCEB CC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 12942853 USCOLYFYUOLSFG-UHFFFAOYSA-N 404.492 0.650 30 40 HCEB CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@H]12 59364530 XDVCLKFLRAWGIT-QPOZSOFGSA-N 414.414 0.121 30 40 HCEB Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2C[C@@H](O)c1ccccc1 5456058 ULWGMJCCHRQVAQ-XHADFYDMSA-N 405.418 0.998 30 40 HCEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 8856908 GOMIIGKLYNGUEU-CPNJWEJPSA-N 414.426 0.899 30 40 HCEB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)ON3C(=O)CCC3=O)CC2)cc1 97957184 WXBSPDOODVWHFS-UHFFFAOYSA-N 423.447 0.653 30 40 HCEB COc1ccccc1N1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21 101306885 QNNWTPBJOSLIIV-ZCVVHXNJSA-N 414.461 0.398 30 40 HCEB COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC 101312742 GRGSXYUQFWXTFN-SPWPSQOPSA-N 400.478 0.952 30 40 HCEB CC(C)=CCC1=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O 5601472 MKAKTBOZNCNAHP-RHFVWNJJSA-N 404.415 0.493 30 40 HCEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 9463684 JWVPEKOFRBLVPN-GOSISDBHSA-N 402.363 0.788 30 40 HCEB C[C@@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1 13682614 UPSDBGHNUWBKDI-CQSZACIVSA-N 423.473 0.848 30 40 HCEB C=CCOC[C@H](O)Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 585158453 XAIBFALXZHFAIS-UGVMZYNRSA-N 412.450 0.443 30 40 HCEB Cn1c(=O)c2c(ncn2CC(=O)N2CCS/C2=N\Cc2ccccc2)n(C)c1=O 6567079 QMRVFKOPFSRCFW-ZZEZOPTASA-N 412.475 0.565 30 40 HCEB COCCn1c(C(=O)N[C@H]2C=CC(C(C)=O)=CC2)cc2c(=O)n(C)c(=O)n(C)c21 11835653 CLBNRSPNJJWOQP-AWEZNQCLSA-N 400.435 0.259 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 5266641 FGFSDGGPUFKKEF-GXWWUJSJSA-N 402.425 0.528 30 40 HCEB N#CCNC(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1 508983500 YAZISLFKTQFCKH-UHFFFAOYSA-N 418.406 0.353 30 40 HCEB NC(=S)N/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 33572363 DCGGZZWWNZLIRJ-CAOOACKPSA-N 401.286 0.854 30 40 HCEB CC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4032327 AONKZWHPVNPKDW-IEEVUCOHSA-N 400.439 0.655 30 40 HCEB CCO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NC(C)=O 4531059 TUVPMGIRDJCQKW-UGDFAFBOSA-N 415.464 0.712 30 40 HCEB Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@H]2O)cc1 35653236 QZERCZKEESOISM-JHJVBQTASA-N 421.435 0.064 30 40 HCEB in-vitro Cn1cnc2c(N3C[C@@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)ncnc21 1888929676 VQXWKPWSJXWXRT-HUUCEWRRSA-N 409.475 0.992 30 40 HCEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(Cc3ccccc3F)CC2)c1=O 42156801 FWXHPBUDEURWBC-UHFFFAOYSA-N 411.437 0.700 30 40 HCEB COc1ccc(NC(=O)[C@H](C)O/N=C(/N)CC(=O)N2CCO[C@@H](C)C2)cc1OC 95444399 SQBRILBWMCJUAO-STQMWFEESA-N 408.455 0.957 30 40 HCEB COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccco2)n(-c2ccccc2)c1=O 2223077 SGKQXRXCSRWKCS-WDDFUJBJSA-N 409.423 0.436 30 40 HCEB N#Cc1cccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 575420358 BFOSXNOYQWXILH-IAGOWNOFSA-N 407.473 0.494 30 40 HCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(Br)cc2)c1=O 12748834 SXXJJBDULJATRZ-UHFFFAOYSA-N 421.251 0.945 30 40 HCEB C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)COCc2ccc(OC)cc2)c1=O 31584743 OFZFTKDQGXWJCJ-INIZCTEOSA-N 403.435 0.130 30 40 HCEB C=CCNc1nc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cs1 8825568 XIUAKDSYECAEBB-UHFFFAOYSA-N 424.504 0.904 30 40 HCEB C=CCNC(=S)N1CCN(CCNC(=O)C(=O)Nc2ccc(CC)cc2)CC1 59483681 CJMBKDXIPKPANH-UHFFFAOYSA-N 403.552 0.982 30 40 HCEB CC(=O)O[C@@H]1C[C@H]2C[C@](O)(C(=O)CO)C[C@@H]2[C@H]2CCC3=CC(=O)C[C@H]3[C@](C)(O)[C@H]12 5004907 KMKVCNRKJJPVSF-IQRRFPKTSA-N 406.475 0.933 30 40 HCEB C=CCNC(=O)C(=O)NCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8188348 AUTGKWGZFWSSNP-UHFFFAOYSA-N 408.480 0.218 30 40 HCEB CC(C)OC[C@@H](O)Cn1c(N/N=C/c2cccnc2)nc2c1c(=O)n(C)c(=O)n2C 9849171 MPGLQTXECVYNRF-SLSPDHCBSA-N 415.454 0.061 30 40 HCEB CN(C)[C]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12 1560411756 UATFUOCQKZNXIP-FRGLDACASA-N 413.406 0.284 30 40 HCEB N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 9442313 SWSXKRHKDFZQEF-UHFFFAOYSA-N 418.387 0.927 30 40 HCEB N#Cc1c(N2CCN(C(=O)C(=O)NCCCO)CC2)nc(-c2ccco2)c2c1CCC2 13654783 XCIJLZBLPMTJIJ-UHFFFAOYSA-N 423.473 0.849 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 5305908 OPWLYUQJNXEOSY-YQTDRKPDSA-N 412.489 0.427 30 40 HCEB C=CCNC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O 4583961 WPQUKTFFUJMPEQ-UHFFFAOYSA-N 401.419 0.872 30 40 HCEB COC(=O)c1cn([C@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)nn1 4147934 ORVBMIARZLYAOC-CAOSSQGBSA-N 414.447 0.630 30 40 HCEB biogenic,in-vitro N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3Cc1ccco1 13130657 CNTOHFKDCDVEQJ-UHFFFAOYSA-N 423.433 0.139 30 40 HCEB C#CCNC(=O)C[C@@H]1O[C@H](CNCc2ccc(C(=O)O)cc2)[C@H]2OC(C)(C)O[C@@H]12 15675320 BKZSINSBTBPMPV-OGWHTMIXSA-N 402.447 0.901 30 40 HCEB biogenic,in-vitro N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2O)c1 575421413 IABBFGZBAUPTLV-QZTJIDSGSA-N 406.485 0.907 30 40 HCEB COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccco2)n(-c2ccc(C)cc2)c1=O 100989012 OVWWMYXCLRNJCT-GBPVSUMVSA-N 423.450 0.745 30 40 HCEB CC(=NN1CN([C@H](C)C(=O)O)P(N(CCO)CCO)NC1=N)c1cccs1 301054516 YEGFCBABZPKRPS-ISZNTPMXSA-N 416.444 0.558 30 40 HCEB CS(=O)(=O)N1CCN(CC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)CC1 95413832 PIYIKILUENMUSN-GOSISDBHSA-N 423.514 0.112 30 40 HCEB O=S(=O)(/N=C1/CCCN1)c1cccc(NC(=S)NCCN2CCOCC2)c1 25195220 SOYIBFQJLZTZPP-UHFFFAOYSA-N 411.553 0.776 30 40 HCEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)NC1=S 409235951 DLNRAOSNXWYNSS-VBKFSLOCSA-N 415.471 0.737 30 40 HCEB Nc1ncnc2c1nc(N/N=C/c1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 9008807 QXZWHITXPDXLPY-AMJCTQNPSA-N 419.829 0.119 30 40 HCEB biogenic O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306033 FGFSDGGPUFKKEF-VPRNNGAHSA-N 402.425 0.528 30 40 HCEB C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)cc1 28688182 ZWSKGRVGVQFWHQ-OAHLLOKOSA-N 420.535 0.576 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 101306031 FGFSDGGPUFKKEF-CGDQWCRFSA-N 402.425 0.528 30 40 HCEB CS(=O)(=O)OCC[C@H](COS(C)(=O)=O)S(=O)(=O)Cc1ccccc1 1722390 IUQYNWFFJBFIQZ-CYBMUJFWSA-N 400.496 0.313 30 40 HCEB CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1cccc(Cl)c1 4614347 FYRLJUJGNGSBEC-ZKNHNOBHSA-N 414.849 0.974 30 40 HCEB Cc1nn(CC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c(=O)c(C#N)c1C 8251590 ACPHFJPNMRYLJL-AWEZNQCLSA-N 404.448 0.541 30 40 HCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC 101304626 MDADOKZPGAVKKG-WWEKPDJXSA-N 400.478 0.952 30 40 HCEB CCCCn1c(N)c(N(C(=O)Cn2cnc(C#N)n2)C2CCCC2)c(=O)[nH]c1=O 14144286 VPBPPXYUJSFUAU-UHFFFAOYSA-N 400.443 0.358 30 40 HCEB COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)c(OC)c1 5205532 PIWNCSBIKJIDSD-ZQFZRKHZSA-N 414.505 0.947 30 40 HCEB O=C(O)CCN1C[C@]2([N+](=O)[O-])C(=O)C=C[C@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1 8829975 VYBMUZYWZUECGK-AYOQOUSVSA-N 417.374 0.836 30 40 HCEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(F)cc1 100466394 GSVARJBJCYWHSV-IVAIEVSASA-N 413.449 0.915 30 40 HCEB C=CCNC(=O)NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 3306387 GRNNZPCWFXNKER-GFCCVEGCSA-N 403.391 0.366 30 40 HCEB CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4cccc(O)c4c3O)C[C@@H]12 8618449 ZZWMNHFULAIJHB-IWONAKEVSA-N 412.398 0.147 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 5270675 CZLHHICPDSVCQA-VLCBPTRESA-N 416.452 0.524 30 40 HCEB C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)cc1 9853510 LENICOAXONPAAW-UHFFFAOYSA-N 401.510 0.305 30 40 HCEB COC(=O)[C@@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)c1ccccc1C(F)(F)F 40545099 ZNBYPJICTJTQIB-LLVKDONJSA-N 405.333 0.853 30 40 HCEB CCN(C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1)[C@@H]1CCS(=O)(=O)C1 6274637 UTHYNPJYCUDGGR-OAHLLOKOSA-N 407.448 0.731 30 40 HCEB C[C@@]1(OCC#CCN2CCOCC2)CO[C@@](C)(OCC#CCN2CCOCC2)CO1 13763649 GPKLHWNCPOIYIG-SZPZYZBQSA-N 422.522 0.170 30 40 HCEB N#Cc1cccc(S(=O)(=O)Nc2ccc(N[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2)c1 575422041 KOSOSMPPLPXYGH-SJORKVTESA-N 407.473 0.929 30 40 HCEB CON=C(C(=O)NC1=C([O])N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 1560407666 LIEZIHDPKBSXLS-CQSZACIVSA-N 423.383 0.582 30 40 HCEB CNC(=O)/C(C#N)=c1/s/c(=C/C(=O)OC)c(=O)n1-c1ccc(Br)cc1 13806218 FOJALGNTRSTTFE-OHAJNEHYSA-N 422.260 0.035 30 40 HCEB N#Cc1c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)sc2c1CCC2 96304944 QQAJFWRURHYEBH-CYBMUJFWSA-N 408.549 0.852 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 101309515 DEBWFGVFCMCRFH-APPTVTTBSA-N 420.415 0.667 30 40 HCEB CC(C)OC[C@H](O)Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 4032326 AONKZWHPVNPKDW-UMXKZIAQSA-N 400.439 0.655 30 40 HCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccccc2C(=O)OCC)c1=O 7394482 CNRQNGYVXWJBNJ-UHFFFAOYSA-N 414.418 0.359 30 40 HCEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 9463688 JWVPEKOFRBLVPN-SFHVURJKSA-N 402.363 0.788 30 40 HCEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)C1=O 71849877 UAZRGOLQPHHVSQ-UHFFFAOYSA-N 400.391 0.074 30 40 HCEB CCOC(=O)[C@@]1(C#N)[C@@H](c2cccc(Cl)c2)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21 4614352 FYRLJUJGNGSBEC-NARAOEGZSA-N 414.849 0.974 30 40 HCEB C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(N(C)C)cc2)N1C 22921173 BEGFWYGEFJCDJL-VWPQPMDRSA-N 411.550 0.655 30 40 HCEB biogenic,in-vitro COc1ccc(NC(=O)[C@@H](C)O/N=C(/N)CC(=O)N2CCO[C@H](C)C2)cc1OC 95444400 SQBRILBWMCJUAO-CHWSQXEVSA-N 408.455 0.957 30 40 HCEB CC1(C)OC[C@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)[C@@H](OS(C)(=O)=O)[C@H]2O1 5082004 HKTFRASVGUHXDZ-NNXMZFEESA-N 419.847 0.456 30 40 HCEB C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3CCN2CCOCC2)n(C)c1=O 20591041 MGTKDAKAMHWSJJ-UHFFFAOYSA-N 401.471 0.001 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 5305918 OPWLYUQJNXEOSY-NERIXLHVSA-N 412.489 0.427 30 40 HCEB CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)c2ccccc2C1=O 5601473 MKAKTBOZNCNAHP-QIOAEMSDSA-N 404.415 0.493 30 40 HCEB COc1cc(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCC(N)=O 17087867 XMLTWCJOKYCACU-GIJQJNRQSA-N 408.392 0.780 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F 101306041 FGFSDGGPUFKKEF-CQXJFRPQSA-N 402.425 0.528 30 40 HCEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 28340219 DSXYOFWTXHCVDQ-GDBMZVCRSA-N 405.476 0.431 30 40 HCEB N#Cc1c(N2CCN(C(=O)C(=O)NCCO)CC2)nc(-c2ccco2)c2c1CCCC2 20649186 ZBFXXANVUTZEAQ-UHFFFAOYSA-N 423.473 0.849 30 40 HCEB C=CCNC(=S)N1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 10339329 XLPAKFBTHAMFOI-KRWDZBQOSA-N 401.536 0.586 30 40 HCEB C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccc(F)cc1 100466390 GSVARJBJCYWHSV-AMQPJZBWSA-N 413.449 0.915 30 40 HCEB C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccncc1 3363764 ONZVSJNZUDVGBN-UHFFFAOYSA-N 413.463 0.481 30 40 HCEB C=CCNC(=O)NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 5102958 GRNNZPCWFXNKER-LBPRGKRZSA-N 403.391 0.366 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 5270660 CZLHHICPDSVCQA-VHLXVWNNSA-N 416.452 0.524 30 40 HCEB C=CCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 34886185 FYKDNKZMBZAPJN-UHFFFAOYSA-N 420.535 0.884 30 40 HCEB CS(=O)(=O)OC[C@@H]1OC(C(Cl)(Cl)Cl)O[C@@H]1COS(C)(=O)=O 104388731 GQDAYPMWWQUZHC-MEKDEQNOSA-N 407.677 0.419 30 40 HCEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1=O 23103846 GWZYKADWXWTXPG-UHFFFAOYSA-N 413.459 0.263 30 40 HCEB COc1cc(/C=C/C(=O)c2ccccn2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 85877092 YZJZNRCBNBKMAS-XTQNJLAQSA-N 417.414 0.165 30 40 HCEB biogenic COc1cc(/C=C2/CC[C@H](C)CC2=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 218036363 PDEJDFLOPYFFSW-SANLLABFSA-N 408.447 0.646 30 40 HCEB biogenic C#CCOCCOCCOCCOCCOCCOCCOCCOCC#C 952959775 VVUXHSSWSXTRPE-UHFFFAOYSA-N 402.484 0.386 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 101314168 CZLHHICPDSVCQA-UZXCTNKVSA-N 416.452 0.524 30 40 HCEB Cc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F 101314625 AWQPIQCPWCCXRJ-TXXBVZAJSA-N 416.452 0.837 30 40 HCEB N#CCn1c(COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)nc2ccccc2c1=O 102122524 MPNVOQORAZTOOF-OKILXGFUSA-N 406.398 0.914 30 40 HCEB C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O 5166587 DJQLJZNVICMJRV-VZXYHZMFSA-N 406.475 0.946 30 40 HCEB O=[N+]([O-])c1cc(/C=N/Nc2nnn[nH]2)c(N2CCOCC2)cc1N1CCOCC1 16383109 VJLSQIYEWYUOIG-GZTJUZNOSA-N 403.403 0.227 30 40 HCEB CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1 1889096876 RZTXKTSBJWWWMP-UHFFFAOYSA-N 417.554 0.099 30 40 HCEB CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 25667305 SCJGVVPELCLEBM-WHPHWUKISA-N 400.413 0.172 30 40 HCEB C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 27536975 AKWJWCQSTGSNEV-HNNXBMFYSA-N 409.508 0.845 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5266639 FGFSDGGPUFKKEF-XURMGJQESA-N 402.425 0.528 30 40 HCEB COc1ccc(OC)c(/N=C2/NC(N)=N[C@@]3(N2)C(=O)N(C(C)=O)c2ccccc23)c1 19339225 LBZJKAJDKWQBRY-FQEVSTJZSA-N 408.418 0.945 30 40 HCEB CCN1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 12936614 LCZCRFBHRLJVBG-KRWDZBQOSA-N 419.551 0.417 30 40 HCEB N#Cc1ccc(N2C[C@@H]3CN(C(=O)[C@H]4CC(=O)N(C5CCOCC5)C4)C[C@H]3C2)nc1 1888869411 JNQKHMOPKMZEOC-RCCFBDPRSA-N 409.490 0.875 30 40 HCEB CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC12CNC2 38732770 ZNPOCLHDJCAZAH-OEAKJJBVSA-N 401.398 0.981 30 40 HCEB in-man COC(=O)c1ccc(S(=O)(=O)NCC#CCOc2ccccc2C(N)=O)cc1 90744011 MFXJSICSJHHPLN-UHFFFAOYSA-N 402.428 0.933 30 40 HCEB COc1cc(C)c(CN(C)C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1OC 7018784 KBQSWGSDOQGGGI-UHFFFAOYSA-N 412.446 0.812 30 40 HCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)c(OC)c1 5205523 PIWNCSBIKJIDSD-UPICTINUSA-N 414.505 0.947 30 40 HCEB COc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O 27471583 YJPWDOSVWLRFSM-DEDYPNTBSA-N 415.454 0.705 30 40 HCEB CC1=C[C@]2(C(=O)CO)C(=CC(=O)C3=C[C@H](C)[C@H](O)C[C@@]32C)C2=C1C1=C(OCN1)[C@@H]2O 1570006803 KYWMUXQOHCCLMH-TTXGEICYSA-N 411.454 0.797 30 40 HCEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CC(N)=O)c1ccccc12 4177944 HVBXQWBZCGEHRV-OAQYLSRUSA-N 411.414 0.527 30 40 HCEB CN(C)S(=O)(=O)c1ccc(C(=O)NCC#CCOc2ccccc2C(N)=O)cc1 90610526 HHEKVPZNFXTQSN-UHFFFAOYSA-N 415.471 0.848 30 40 HCEB CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O 644163749 CWHANOSBXQUTAT-SNVBAGLBSA-N 403.457 0.356 30 40 HCEB O=C1C(SCCO)=C(SCCO)C(=O)C(SCCO)=C1SCCO 1615370 XLBKQDDGHXMCAE-UHFFFAOYSA-N 412.576 0.463 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 6658979 UPLMNQZNRVOLTJ-GHBQHLJCSA-N 402.425 0.528 30 40 HCEB CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc2C1=O 5601474 MKAKTBOZNCNAHP-VEPVOHMBSA-N 404.415 0.493 30 40 HCEB O=C1[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2C[C@H]3O[C@@H]3C[C@H]2C1=O 100488137 KSAREUQPGMUMPP-IARIJPAGSA-N 416.474 0.872 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F 5266634 FGFSDGGPUFKKEF-ZSPRGJAKSA-N 402.425 0.528 30 40 HCEB O=C1[C@H]2C[C@H]3O[C@@H]3C[C@@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C1=O 100488139 KSAREUQPGMUMPP-JHPARYHVSA-N 416.474 0.872 30 40 HCEB CCOC(=O)/C=c1/s/c(=C(\C#N)C(N)=O)n(-c2ccc(Br)cc2)c1=O 13811213 GAQYAEXNLBRVLP-OHAJNEHYSA-N 422.260 0.165 30 40 HCEB C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(C#N)c3)CC2)C[C@@H](C)O1 26190037 FFLRSIRCBYWOGC-IYBDPMFKSA-N 421.523 0.468 30 40 HCEB C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cnc3cc(OC)c(OC)cc32)[C@H]1O 952844704 GOAPCCYFVCEGPY-HSFUPAIVSA-N 404.423 0.564 30 40 HCEB biogenic,in-vitro COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC 5324273 MDADOKZPGAVKKG-SXLZIHSGSA-N 400.478 0.952 30 40 HCEB CN(CCC#N)C(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9048752 VFAQCXLFQPXEII-UHFFFAOYSA-N 410.471 0.715 30 40 HCEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NN=C3C(=O)NC(=O)NC3=O)cc2)n1 8780090 ZMDVNGCMBAIQBI-UHFFFAOYSA-N 417.407 0.028 30 40 HCEB Cc1[nH]n(-c2ccccc2)c(=O)c1N/N=C1/C=C([N+](=O)[O-])C=C(S(=O)(=O)O)C1=O 111394200 FSRILUABTDKTRP-ATVHPVEESA-N 419.375 0.757 30 40 HCEB COCCNC(=O)CN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1 23254000 LVJARTSQZAODKK-UHFFFAOYSA-N 405.524 0.427 30 40 HCEB C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12CCC[C@](C)(COC(C)=O)[C@H]1[C@H](O)[C@]3(O)OC2 100572126 JMCGQPHJXFUMBU-ZESXUWRRSA-N 406.475 0.948 30 40 HCEB Cn1ccnc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)c1=O 1889128363 ZLTCSZAQEQMIPZ-UHFFFAOYSA-N 422.533 0.986 30 40 HCEB C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@]3(O)OC2 100572124 JMCGQPHJXFUMBU-XCIDNQHISA-N 406.475 0.948 30 40 HCEB N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 13115672 GZQHTJSHABNCJP-DWKLJOBNSA-N 418.478 0.656 30 40 HCEB N#Cc1ncn(CC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)n1 14144196 YOTACRAHNJIYJP-UHFFFAOYSA-N 421.383 0.951 30 40 HCEB CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4cccc(O)c4c3O)C[C@H]12 72189932 ZZWMNHFULAIJHB-SBMQXCLUSA-N 412.398 0.147 30 40 HCEB CN1CC(=O)N(CCCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C1=O 36386074 CMFSEPRNNYCNIX-UHFFFAOYSA-N 421.479 0.770 30 40 HCEB CS(=O)(=O)O[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H]2C[C@@H]1[C@H](C(=O)O)[C@@H]2c1ccccc1 104051651 LKKQCCFGXKTKKV-JNWWKETESA-N 404.462 0.810 30 40 HCEB Cc1nc2nc(N)nn2c(C)c1CCC(=O)NCCCCCc1n[nH]c(N)c1C#N 12547435 ISYMDHAYCFBSMH-UHFFFAOYSA-N 410.486 0.962 30 40 HCEB N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n1 25002912 WXAXDEFDZZHTRY-UHFFFAOYSA-N 400.873 0.398 30 40 HCEB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOC[C@H]3C#N)CC2)cc1C 78970019 BILPFFKKXNHTJP-QGZVFWFLSA-N 406.508 0.361 30 40 HCEB C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](C)O)c1ccc([N+](=O)[O-])cc1 9849225 ALWIDGMYQGIYAA-GENUBTKXSA-N 401.383 0.548 30 40 HCEB C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCCc3cc(OC)ccc32)c1=O 29494946 OQPSEIBUHKCICM-UHFFFAOYSA-N 412.446 0.532 30 40 HCEB C=CCN1C[C@H](C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1=O 72338896 ORPYCEQMCVMJNS-DNVCBOLYSA-N 418.519 0.990 30 40 HCEB C(=N/NC1=NCCN1)\c1ccc(-c2cn3cc(/C=N/NC4=NCCN4)ccc3n2)cc1 1589509 TTWWNPBOJPNPSQ-LYXAAFRTSA-N 414.477 0.767 30 40 HCEB CC(=O)N1C[C@@H]2[C@H](C1)C(=O)N(C)C21CCN(S(=O)(=O)c2ccccc2C#N)CC1 96143586 JMEFUUPLHDZKCR-DLBZAZTESA-N 416.503 0.648 30 40 HCEB C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C(=O)O)cc2)N1C 22922455 NUADQGUNDMRJHO-NSHGMRRFSA-N 412.490 0.288 30 40 HCEB biogenic,in-vitro C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)NCc1ccc2c(c1)OCO2 9827533 TVEKXVKYNJQBGD-UHFFFAOYSA-N 418.475 0.815 30 40 HCEB CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 23103830 UWFLDXBNUITWBG-UHFFFAOYSA-N 415.837 0.967 30 40 HCEB CN(/N=C/C(=N\Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1 33957277 RGJHKNYYVVRFRX-UYDYSGSYSA-N 417.422 0.560 30 40 HCEB 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OVWWMYXCLRNJCT-FFLWQSJCSA-N 423.450 0.745 30 40 HCEB C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccoc1C 13147894 MOVKMNMHWIIJIE-UHFFFAOYSA-N 416.463 0.987 30 40 HCEB CC1=C[C@]2(C(=O)CO)C(=CC(=O)C3=C[C@H](C)[C@H](O)C[C@@]32C)C2=C1C1=C(OCN1)[C@H]2O 1570006800 KYWMUXQOHCCLMH-ASQWPDCDSA-N 411.454 0.797 30 40 HCEB CN(/N=C/C(=N\Nc1ccc([N+](=O)[O-])cc1)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1 33957276 RGJHKNYYVVRFRX-KTVZSZLZSA-N 417.422 0.560 30 40 HCEB COc1ccc(NC(=O)[C@H](C)O/N=C(/N)CC(=O)N2CCO[C@H](C)C2)cc1OC 95444398 SQBRILBWMCJUAO-OLZOCXBDSA-N 408.455 0.957 30 40 HCEB O=C(NCCN1CCOCC1)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 20354720 RNJAVBLTKRJWNZ-CVEARBPZSA-N 424.548 0.238 30 40 HCEB CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 37246071 SCJGVVPELCLEBM-KMCWBVRRSA-N 400.413 0.172 30 40 HCEB C=CCOC[C@@H](O)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 4317921 YGRINAFCGJSLGD-INIZCTEOSA-N 413.478 0.634 30 40 HCEB CCCCn1c(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)n[nH]c1=O 31917359 NZWNRPGJEYKFMK-UHFFFAOYSA-N 405.484 0.981 30 40 HCEB C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 4357480 AIXCPEQQVUPODO-CQSZACIVSA-N 401.872 0.496 30 40 HCEB CC(C)=CCC1=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)c2ccccc2C1=O 5601470 MKAKTBOZNCNAHP-DUGAHKIJSA-N 404.415 0.493 30 40 HCEB Nn1cnnc1N/N=C\c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1 8659859 ZMLPUDWWGQITMX-ODLFYWEKSA-N 417.430 0.019 30 40 HCEB Cc1nn(C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 10042995 UVOHSWWWMUIWCO-UHFFFAOYSA-N 401.492 0.984 30 40 HCEB CC(=O)N1C[C@@H]2[C@H](C1)C(=O)N(C)C21CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 96143585 RPXCVDRFVCGSAE-ZWKOTPCHSA-N 416.503 0.648 30 40 HCEB COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC 101312750 GRGSXYUQFWXTFN-QMFPKIHNSA-N 400.478 0.952 30 40 HCEB COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC 5323768 GRGSXYUQFWXTFN-SWHNUFMDSA-N 400.478 0.952 30 40 HCEB C=C[C@H](C)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OC 95459590 CJRAVWDZDMRHBH-YVEFUNNKSA-N 412.464 0.558 30 40 HCEB CC(=O)C(=CNc1ccc([I+]c2ccccc2)cc1)C(C)=O 100077485 YEVAOCXJSWTGJQ-UHFFFAOYSA-O 406.243 0.289 30 40 HCEB CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(cc4cccc(O)c4c3O)C[C@H]12 8618451 ZZWMNHFULAIJHB-JHBIKAPFSA-N 412.398 0.147 30 40 HCEB biogenic O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 11907319 VFRGEUJVIJRWNP-UGTBCDFGSA-N 412.445 0.882 30 40 HCEB COC(=O)CNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 12507870 UKGCZYQMOILCKO-UHFFFAOYSA-N 409.445 0.810 30 40 HCEB C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 227063738 QDONCNYWMBRCEH-TVPYUFLNSA-N 423.469 0.231 30 40 HCEB N#Cc1ccc(N2C[C@H]3CN(C(=O)[C@H]4CC(=O)N(C5CCOCC5)C4)C[C@H]3C2)nc1 1888869410 JNQKHMOPKMZEOC-OKZBNKHCSA-N 409.490 0.875 30 40 HCEB O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 4557382 DUQSHOYTJZQTCQ-BXIBRRMUSA-N 418.398 0.173 30 40 HCEB CCOC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCc2ccco2)n(-c2ccccc2)c1=O 2214665 ZDJBNZUIEJUUMP-ZAISKLQXSA-N 423.450 0.826 30 40 HCEB CS(=O)(=O)OCCN(/C=C\c1ccc([N+](=O)[O-])cc1)CCOS(C)(=O)=O 104394368 MGKVDBYMMAOGTR-FPLPWBNLSA-N 408.454 0.820 30 40 HCEB C=CCN1CCN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1 19015667 AQDZKYWFBSCIED-OAQYLSRUSA-N 412.494 0.276 30 40 HCEB CCCNC(=O)[C@H](C)NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 8755670 SFDIIZPIJLPZNZ-AWEZNQCLSA-N 407.496 0.489 30 40 HCEB C[C@@H]1CN(C(=O)/C(O)=N/c2ncn(CC(=O)N(C)C)n2)C[C@@H](c2ccccc2)O1 95461332 FGFCKZNMLHBNSI-HIFRSBDPSA-N 400.439 0.943 30 40 HCEB Nc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/C(=O)c3ccc([N+](=O)[O-])cc3)N2)cc1 101383027 KHUWDUALQLXDFD-ZROIWOOFSA-N 415.387 0.708 30 40 HCEB N/C(=N\OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 5295577 GYTBCWBPKDTOKE-UHFFFAOYSA-N 418.475 0.983 30 40 HCEB NC(=S)N/N=C1\C(=O)N(Cc2ccccc2)C(=O)[C@H]1C(=O)NCc1ccccc1 5809011 VLORDRBBTHEUIY-XKBVJOOISA-N 409.471 0.677 30 40 HCEB CC(=O)O[C@@H]1C[C@@H]2C[C@](O)(C(=O)CO)C[C@@H]2[C@H]2CCC3=CC(=O)C[C@H]3[C@](C)(O)[C@H]12 5004905 KMKVCNRKJJPVSF-WCRNWSFJSA-N 406.475 0.933 30 40 HCEB C[C@@](C#N)(NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C1CC1 6654587 PQEMESWLZYJVGM-SFHVURJKSA-N 404.448 0.844 30 40 HCEB C=C[C@@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO 35271754 PUUYULQKNFTVDK-GPCPFCKDSA-N 410.463 0.275 30 40 HCEB biogenic,in-vitro O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 6658978 UPLMNQZNRVOLTJ-ZSPRGJAKSA-N 402.425 0.528 30 40 HCEB CCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)c(OC)c1 95944055 FZFDAUKJEPRDNH-HNNXBMFYSA-N 403.482 0.760 30 40 HCEB COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)ccc1OCC(=O)N1CCOCC1 3437882 BGJHSSAJEYMNQK-VXLYETTFSA-N 419.463 0.738 30 40 HCEB C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(c3ccccc3OC)CC2)[C@H]1O 12483964 QWQIWMHJIJYZBY-LTFPLMDUSA-N 418.494 0.156 30 40 HCEB biogenic,in-vitro CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1C 5956239 NMHXNOKAKZGUQM-ROJAXVNGSA-N 420.443 0.833 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F 9581009 DEBWFGVFCMCRFH-YOSPKHMWSA-N 420.415 0.667 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 101314165 CZLHHICPDSVCQA-ZZJCVSNXSA-N 416.452 0.524 30 40 HCEB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)COc1ccc(C#N)cc1Cl 19357706 OLYOFJPIQRVXSL-CYBMUJFWSA-N 413.883 0.742 30 40 HCEB NC(=O)C(=O)NN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 13130659 NZVBECFDOLKSCL-UHFFFAOYSA-N 422.264 0.601 30 40 HCEB CS(=O)(=O)O[C@@H]1[C@H](OS(C)(=O)=O)[C@H]2C[C@@H]1[C@H](C(=O)O)[C@@H]2c1ccccc1 104051657 LKKQCCFGXKTKKV-MTWVNVMRSA-N 404.462 0.810 30 40 HCEB C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@@H]1C(=C)CO 252463666 PUUYULQKNFTVDK-AWKGPRFZSA-N 410.463 0.275 30 40 HCEB biogenic,in-vitro CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCCCO)CC2)c(C#N)c2c1CCC2 20592218 KISAGQHBDZOJEX-UHFFFAOYSA-N 413.522 0.788 30 40 HCEB CC(=O)OC[C@H]1O[C@@H](SCCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 25631333 RYXPXWMVQWZEGA-XAJHFOFHSA-N 417.436 0.716 30 40 HCEB CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@H]12 59364527 XDVCLKFLRAWGIT-SLQXZUKBSA-N 414.414 0.121 30 40 HCEB CC(C)[C@H](C#N)N1CCN(S(=O)(=O)CCNS(=O)(=O)c2ccccc2)CC1 95943763 HKXHOVRPIULTSJ-KRWDZBQOSA-N 414.553 0.460 30 40 HCEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O 409350120 SNKPAMQCLRBFQI-UHFFFAOYSA-N 413.346 0.765 30 40 HCEB CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)[C@@H](OS(C)(=O)=O)[C@H]2O1 5082005 HKTFRASVGUHXDZ-HAVGOBCSSA-N 419.847 0.456 30 40 HCEB C#CCOCCOCCOc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1775962998 XJWGDRINRIEEJD-AWEZNQCLSA-N 400.387 0.133 30 40 HCEB C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1 5000481 QDONCNYWMBRCEH-SDLPBTNASA-N 423.469 0.231 30 40 HCEB Cc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F 101314623 AWQPIQCPWCCXRJ-UZXCTNKVSA-N 416.452 0.837 30 40 HCEB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCNc1ccc(C#N)cn1 13002021 SRHQRLCKERBSSC-UHFFFAOYSA-N 418.479 0.155 30 40 HCEB C[C@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1 13682618 UPSDBGHNUWBKDI-AWEZNQCLSA-N 423.473 0.848 30 40 HCEB COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCc2ccco2)n(-c2ccccc2)c1=O 2223074 SGKQXRXCSRWKCS-NWNFKSAJSA-N 409.423 0.436 30 40 HCEB N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1 9210382 QWAQHLYRCHXXOL-YEZIYUJDSA-N 418.478 0.656 30 40 HCEB CCOC(=O)O[C@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)OC(=O)OCC 104390928 JWMSKFGPLGPRDX-NXEZZACHSA-N 422.430 0.022 30 40 HCEB N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2O)c1 575421414 IABBFGZBAUPTLV-ROUUACIJSA-N 406.485 0.907 30 40 HCEB CCOC(=O)c1sc(NN=C2C(=O)NC(=S)NC2=O)c(C(=O)OCC)c1C 1786832 RKCJKELTTFWIFE-UHFFFAOYSA-N 412.449 0.709 30 40 HCEB C=C(C)CN1CCN(C(=O)Cn2c(=O)nc3n2C(=O)N(c2ccc(F)cc2)C3)CC1 61717785 DKBBCXODOSVVLG-UHFFFAOYSA-N 414.441 0.893 30 40 HCEB C=CCNC(=O)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 9561925 GVFDVCHCKDPSMI-UHFFFAOYSA-N 412.424 0.770 30 40 HCEB O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1 5133869 GTADQMQBQBOJIO-UHFFFAOYSA-N 400.476 0.569 30 40 HCEB biogenic,in-vitro CCOC(=O)C(=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)OCC 59449580 DCGWWTTVNLOYAG-UHFFFAOYSA-N 413.452 0.602 30 40 HCEB C#CCNS(=O)(=O)c1cccc(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c1 14701173 XZXHZQAOQBCQFL-UHFFFAOYSA-N 418.475 0.744 30 40 HCEB O=C(ON1C(=O)CCC1=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 60045014 STYVKJHVGPLOOY-SNVBAGLBSA-N 424.460 0.699 30 40 HCEB CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)[nH]c(=O)n2C 34661403 MKEXJLGKOKCUEB-CYBMUJFWSA-N 416.482 0.940 30 40 HCEB in-vitro Nc1ncnc2c1nc(N/N=C/c1ccc(Cl)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 8740501 QXZWHITXPDXLPY-AAJUCBQPSA-N 419.829 0.119 30 40 HCEB O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@H]1C2 101309680 IBWQGSSUDUVFIO-YCJXXJCESA-N 402.494 0.373 30 40 HCEB Cc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F 101314629 AWQPIQCPWCCXRJ-USHDUVECSA-N 416.452 0.837 30 40 HCEB O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 5305911 OPWLYUQJNXEOSY-IKZORZIJSA-N 412.489 0.427 30 40 HCEB C#CCN1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)CC1 95385763 JKKRQBXKAUWNIC-CALCHBBNSA-N 405.520 0.876 30 40 HCEB CS(=O)(=O)CC[C@H]1NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCC3)C1=O 32789111 MAMJBPRVYPTTEO-LLVKDONJSA-N 410.477 0.402 30 40 HCEB O=C1CCCC(=O)N1CCS(=O)(=O)NCC#CCN1CCc2ccccc2C1 77197671 XCNAWLSXUCMAAU-UHFFFAOYSA-N 403.504 0.507 30 40 HCEB C=C[C@]1(C)C[C@@H](OC(=O)C(=C)[C@H](O)CO)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO 35271762 PUUYULQKNFTVDK-OHWWPSECSA-N 410.463 0.275 30 40 HCEB biogenic,in-vitro COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC 5324270 MDADOKZPGAVKKG-SWHNUFMDSA-N 400.478 0.952 30 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30 40 HCEB N#Cc1ccc(CN2CCN(CC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1 22779751 DBTASIKPHLTVBZ-UHFFFAOYSA-N 424.505 0.962 30 40 HCEB CS(=O)(=O)O[C@@H]1[C@@H](COC(=O)c2ccccc2)O[C@@H]2[C@@H]1Oc1nc(=O)ccn12 4901372 CFTIULAQLRHLFJ-NMFUWQPSSA-N 408.388 0.104 30 40 HCEB COc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 101318710 FGNHEMLVQGBKSH-OCWZUINPSA-N 414.461 0.398 30 40 HCEB CNC(=O)[C@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3ccccc3C#N)CC2)O1 96144732 AQMOROZYWFJKNX-OAHLLOKOSA-N 415.475 0.580 30 40 HCEB C=CCSc1nnc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)s1 8719313 PZGONVIICWLXCF-SECBINFHSA-N 415.522 0.920 30 40 HCEB CC(=O)NCc1ccc(S(=O)(=O)N(N=C(C)C)[C@H]2CCS(=O)(=O)C2)cc1 575420288 BTYKUWPYKFDBBT-HNNXBMFYSA-N 401.510 0.896 30 40 HCEB O=S(=O)(N=C1NCN(CCCN2CCOCC2)CN1)c1ccc(Cl)cc1 22608007 FLIGGRAVBPIKQT-UHFFFAOYSA-N 401.920 0.517 30 40 HCEB Cc1nc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cn1C 253396563 DXSSLYMJLFHPQX-UHFFFAOYSA-N 423.520 0.686 30 40 HCEB 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